Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 46 47 258 (5D, 7F) def2SVP 84 84 C1[X(C7H18BN4)] C1[X(C7H18BN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 150.91269999999997 0 2 AuxInfo=1/0/N:3,27,2,1,9,6,5,7;14,17,21,13/E:;(2,3)/CRV:3.3,4.3,5.4,6.2;1.3/rA:30nC3C3CHNN2NHB4HHHNC3HHCHHHCHHHHHCHHH/rB:;;s3;s1s2s3;s2;s1s6;s3;s1;s9;s9;s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s2;s3;s7;s27;s27;s27;/rC:-.566,-.3233,1.0848;-1.5675,-1.5174,-.5084;-3.1488,-.6549,1.0145;-3.2327,-.8375,2.0655;-1.7629,-.7743,.613;-.3166,-1.6036,-.8115;.3074,-.8619,.1707;-3.5001,.3316,.7947;-.4279,.7041,2.2402;-.4275,1.5039,1.6565;.6046,.6707,2.8831;-1.4655,.7626,2.887;-.6108,2.9282,-.7537;-.3041,3.2243,.5692;.7286,3.5456,.7405;-1.0677,3.8006,1.1016;-1.9611,2.5269,-1.0453;-2.6712,3.1457,-.4775;-2.1736,2.656,-2.1184;-2.1537,1.4631,-.7885;.3932,2.2764,-1.5584;.1997,2.4628,-2.6269;1.3881,2.6751,-1.3162;.4233,1.179,-1.4074;-2.3546,-1.9747,-1.0706;-3.7379,-1.3707,.4801;1.7631,-.6671,.233;1.9869,.3765,.1569;2.134,-1.0445,1.163;2.2281,-1.1914,-.5755; /usr/local/CompChem/Gaussian/g16/g16 Output=1tay_TMA_add2.log chk=1tay_TMA_add2.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 12 12 1 14 14 14 1 11 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 2 1 3 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 3 6 7 9 9 9 10 13 13 13 14 14 17 17 17 21 21 21 27 27 27 5 7 9 5 6 25 4 5 8 26 7 27 10 11 12 14 14 17 21 15 16 18 19 20 22 23 24 28 29 30 1.3633 1.3743 1.5522 1.3593 1.29 1.07 1.07 1.4479 1.07 1.07 1.3799 1.47 0.9902 1.2167 1.2241 2.039 1.3899 1.4385 1.4424 1.095 1.0948 1.0997 1.1015 1.1112 1.1018 1.0989 1.1081 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 7 5 5 6 4 4 4 5 5 8 1 1 2 2 1 1 6 1 1 1 10 10 11 14 14 17 10 10 10 13 13 15 13 13 13 18 18 19 13 13 13 22 22 23 7 7 7 28 28 29 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 6 7 7 7 9 9 9 9 9 9 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 27 27 27 27 27 27 7 9 9 6 25 25 5 8 26 8 26 26 2 3 3 7 6 27 27 10 11 12 11 12 12 17 21 21 13 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 28 29 30 29 30 30 101.4256 123.6884 134.2653 111.7023 124.1488 124.1488 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.8854 135.819 114.2954 103.6098 113.3739 123.313 123.313 95.5002 116.7841 110.461 109.4695 105.8556 116.1921 117.3568 118.2737 114.4724 108.3242 102.7824 98.1993 114.8066 114.9028 115.2924 110.152 110.2326 112.5123 108.2103 107.9052 107.6892 110.0217 110.0764 112.9789 108.1423 107.7323 107.735 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 9 9 10 10 14 14 2 2 -1 -2 184.686 estimate D2E/DX2|estimate D2E/DX2 182.2717 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 7 7 9 9 5 5 9 9 5 5 5 7 7 7 6 6 25 25 5 25 4 4 8 8 26 26 2 2 1 1 1 6 6 6 1 1 1 11 11 11 12 12 12 17 17 17 21 21 21 14 14 14 21 21 21 14 14 14 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 6 6 5 5 5 5 5 5 7 7 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 2 3 2 3 6 27 6 27 10 11 12 10 11 12 1 3 1 3 7 7 1 2 1 2 1 2 1 27 28 29 30 28 29 30 13 15 16 13 15 16 13 15 16 10 15 16 10 15 16 18 19 20 18 19 20 22 23 24 22 23 24 -0.3538 179.4463 171.7578 -8.4422 0.0418 -179.9582 -170.7823 9.2177 -90.7225 154.2092 18.4788 78.4499 -36.6183 -172.3487 0.5859 -179.2612 -179.4141 0.7388 -0.5167 179.4833 -46.3276 133.4661 73.6724 -106.5339 -166.3276 13.4661 0.2926 -179.7074 -60.7409 59.2592 179.2592 119.2591 -120.7408 -0.7408 9.6315 -112.1776 129.8679 130.7416 8.9324 -109.0221 -104.7103 133.4805 15.526 67.0654 -178.7402 -41.5605 -76.8242 37.3702 174.5499 41.2315 160.5744 -79.2064 -173.5371 -54.1942 66.025 -157.3355 -38.2556 82.2255 57.7711 176.8509 -62.668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 270 A 258 A 426 270 757.9230624574 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 124 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00054 0.00087 0.00163 0.00278 0.00330 0.00419 0.00521 0.00824 0.01006 0.01326 0.01454 0.01563 0.01718 0.02483 0.02560 0.03280 0.03908 0.04879 0.05128 0.05710 0.06087 0.07247 0.07405 0.07487 0.07620 0.07703 0.07745 0.07828 0.07890 0.10129 0.10683 0.12590 0.15269 0.15742 0.15895 0.15953 0.16028 0.16044 0.16087 0.16236 0.16288 0.16499 0.16628 0.16988 0.17446 0.18759 0.19832 0.21188 0.22289 0.23024 0.23402 0.24083 0.26863 0.27129 0.28599 0.31745 0.33342 0.33481 0.33532 0.33627 0.33853 0.33914 0.34428 0.35061 0.36692 0.37125 0.37192 0.37216 0.37238 0.37382 0.37974 0.38812 0.39391 0.39892 0.40489 0.41656 0.47614 0.49034 0.51723 0.53702 0.56526 0.60690 0.69138 -2.70541434e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A53 A54 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 2.56935 2.53112 3.01281 2.57990 2.45050 2.05563 2.07363 2.73615 2.07526 2.07235 2.56006 2.74106 2.31076 2.32977 2.33556 6.78639 2.61048 2.72298 2.72290 2.06570 2.06633 2.07742 2.08138 2.09850 2.08052 2.07767 2.09684 2.08263 2.06945 2.06975 1.80399 2.18419 2.29493 1.93779 2.16438 2.18100 1.91262 1.88853 1.92238 1.91594 1.90388 1.92047 1.88528 2.16962 2.22808 1.81735 1.98030 2.21392 2.08792 1.93304 1.86186 1.84807 1.96710 1.94892 1.89898 2.05874 2.06446 2.01426 2.18016 2.07210 0.43585 2.02846 2.03624 2.07366 1.91143 1.92423 1.95573 1.89523 1.89329 1.88263 1.92234 1.91849 1.96337 1.88605 1.88609 1.88541 1.90724 1.90077 1.87989 1.90504 1.93622 1.93409 2.09494 1.94038 -0.00916 -3.13059 3.12031 -0.00112 0.01182 3.10378 -3.11654 -0.02458 3.13603 0.98949 -1.03145 -0.02131 -2.16785 2.09440 0.00387 3.12443 3.14004 -0.02259 0.00322 -3.13288 -0.98394 2.18188 1.08786 -2.02951 -3.08979 0.07603 -0.00966 -3.10556 -1.43348 0.64614 2.74478 1.65573 -2.54783 -0.44919 0.98541 -2.29316 3.03070 -1.47253 1.53208 0.57276 -1.00133 2.00328 1.04396 -0.07288 -3.13791 -0.55388 -2.63587 0.58228 -3.11687 0.66406 2.74838 -1.43775 -3.03983 -0.95552 1.14155 -2.81413 -0.73788 1.36381 0.89169 2.96794 -1.21355 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 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 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00002 0.00002 0.00000 0.00063 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00006 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 -0.00010 0.00008 -0.00024 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00003 -0.00000 0.00000 0.00001 -0.00016 -0.00010 0.00000 0.00003 0.00007 0.00010 -0.00001 0.00008 -0.00008 0.00001 -0.00017 -0.00009 -0.00011 -0.00008 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00038 0.00041 0.00039 0.00043 0.00039 0.00043 0.00001 -0.00007 -0.00071 -0.00074 -0.00073 -0.00063 -0.00065 -0.00065 0.00024 0.00006 0.00055 0.00326 0.00308 0.00357 0.00011 -0.00008 0.00042 -0.00012 0.00011 0.00015 -0.00023 -0.00000 0.00003 -0.00011 -0.00010 -0.00011 0.00000 0.00001 0.00000 0.00020 0.00021 0.00019 0.00008 0.00009 0.00008 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00032 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00009 0.00006 -0.00000 -0.00000 -0.00004 -0.00000 0.00001 0.00021 -0.00024 0.00003 0.00003 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00005 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00005 -0.00013 -0.00005 0.00002 -0.00011 0.00013 -0.00000 0.00011 0.00002 0.00004 -0.00003 -0.00012 -0.00009 0.00002 -0.00006 -0.00003 -0.00011 -0.00001 0.00004 0.00011 0.00020 0.00009 0.00018 0.00011 0.00020 -0.00001 0.00011 0.00015 0.00010 0.00011 0.00001 -0.00005 -0.00003 -0.00015 -0.00023 -0.00051 0.00030 0.00022 -0.00005 -0.00008 -0.00017 -0.00044 -0.00001 0.00001 0.00002 0.00005 0.00007 0.00008 0.00017 0.00016 0.00017 0.00011 0.00010 0.00011 -0.00012 -0.00013 -0.00014 -0.00005 -0.00006 -0.00006 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00032 -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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00005 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00012 -0.00016 -0.00021 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00004 -0.00005 0.00003 0.00002 -0.00018 -0.00009 -0.00002 0.00009 -0.00006 0.00005 0.00001 -0.00004 0.00005 0.00000 -0.00006 -0.00008 -0.00007 -0.00010 -0.00013 -0.00012 0.00002 -0.00009 -0.00002 -0.00013 -0.00001 0.00003 0.00049 0.00062 0.00048 0.00061 0.00050 0.00063 -0.00000 0.00004 -0.00056 -0.00064 -0.00062 -0.00061 -0.00070 -0.00068 0.00010 -0.00017 0.00005 0.00357 0.00330 0.00352 0.00002 -0.00025 -0.00003 -0.00012 0.00012 0.00017 -0.00018 0.00007 0.00011 0.00005 0.00006 0.00006 0.00011 0.00011 0.00012 0.00007 0.00007 0.00006 0.00003 0.00003 0.00002 2.56936 2.53112 3.01282 2.57989 2.45050 2.05563 2.07363 2.73615 2.07527 2.07235 2.56006 2.74106 2.31075 2.32976 2.33555 6.78671 2.61048 2.72297 2.72289 2.06570 2.06633 2.07742 2.08138 2.09850 2.08052 2.07768 2.09684 2.08263 2.06944 2.06975 1.80399 2.18420 2.29492 1.93780 2.16438 2.18100 1.91260 1.88853 1.92238 1.91595 1.90389 1.92047 1.88528 2.16962 2.22808 1.81735 1.98030 2.21394 2.08791 1.93302 1.86183 1.84803 1.96715 1.94894 1.89900 2.05873 2.06448 2.01428 2.18028 2.07194 0.43564 2.02849 2.03623 2.07366 1.91143 1.92424 1.95573 1.89523 1.89329 1.88263 1.92234 1.91849 1.96338 1.88605 1.88609 1.88539 1.90725 1.90073 1.87993 1.90499 1.93625 1.93411 2.09477 1.94029 -0.00918 -3.13051 3.12025 -0.00107 0.01183 3.10374 -3.11649 -0.02458 3.13597 0.98941 -1.03152 -0.02141 -2.16798 2.09428 0.00389 3.12434 3.14001 -0.02273 0.00321 -3.13285 -0.98344 2.18250 1.08834 -2.02890 -3.08929 0.07665 -0.00966 -3.10552 -1.43404 0.64550 2.74416 1.65512 -2.54853 -0.44987 0.98551 -2.29333 3.03076 -1.46897 1.53538 0.57628 -1.00132 2.00303 1.04393 -0.07300 -3.13779 -0.55371 -2.63605 0.58235 -3.11676 0.66411 2.74844 -1.43768 -3.03972 -0.95540 1.14166 -2.81406 -0.73781 1.36387 0.89172 2.96797 -1.21353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001186 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.123489e-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 1 1 1 2 2 2 3 3 3 3 6 7 9 9 9 10 13 13 13 14 14 17 17 17 21 21 21 27 27 27 5 7 9 5 6 25 4 5 8 26 7 27 10 11 12 14 14 17 21 15 16 18 19 20 22 23 24 28 29 30 1.3596 1.3394 1.5943 1.3652 1.2967 1.0878 1.0973 1.4479 1.0982 1.0966 1.3547 1.4505 1.2228 1.2329 1.2359 3.5912 1.3814 1.4409 1.4409 1.0931 1.0935 1.0993 1.1014 1.1105 1.101 1.0995 1.1096 1.1021 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 7 5 5 6 4 4 4 5 5 8 1 1 2 2 1 1 6 1 1 1 10 10 11 14 14 17 10 10 10 13 13 15 13 13 13 18 18 19 13 13 13 22 22 23 7 7 7 28 28 29 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 6 7 7 7 9 9 9 9 9 9 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 27 27 27 27 27 27 7 9 9 6 25 25 5 8 26 8 26 26 2 3 3 7 6 27 27 10 11 12 11 12 12 17 21 21 13 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 28 29 30 29 30 30 103.3608 125.1451 131.4897 111.0273 124.0098 124.9621 109.5853 108.2047 110.1443 109.7754 109.0843 110.0346 108.0187 124.31 127.6597 104.1264 113.4626 126.8485 119.6292 110.7551 106.6768 105.8868 112.7066 111.6652 108.8034 117.9572 118.2849 115.4087 124.9142 118.7226 24.9721 116.2223 116.6677 118.8119 109.5166 110.2505 112.0549 108.5886 108.4777 107.8669 110.1418 109.9216 112.4928 108.0628 108.065 108.0259 109.277 108.9063 107.7098 109.151 110.9374 110.8151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 9 10 14 2 -1 120.0313 -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 7 7 9 9 5 5 9 9 5 5 5 7 7 7 6 6 25 25 5 25 4 4 8 8 26 26 2 2 1 1 1 6 6 6 1 1 1 11 11 11 12 12 12 17 17 17 21 21 21 14 14 14 21 21 21 14 14 14 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 6 6 5 5 5 5 5 5 7 7 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 2 3 2 3 6 27 6 27 10 11 12 10 11 12 1 3 1 3 7 7 1 2 1 2 1 2 1 27 28 29 30 28 29 30 13 15 16 13 15 16 13 15 16 10 15 16 10 15 16 18 19 20 18 19 20 22 23 24 22 23 -0.525 -179.3697 178.7806 -0.0642 0.6773 177.8334 -178.5646 -1.4085 179.6811 56.6936 -59.098 -1.2209 -124.2084 120.0 0.222 179.0166 179.9109 -1.2944 0.1844 -179.501 -56.3753 125.0124 62.3296 -116.2826 -177.0318 4.356 -0.5534 -177.9355 -82.1323 37.0211 157.2645 94.8664 -145.9802 -25.7368 56.4599 -131.3885 173.6465 -84.3698 87.7817 32.8167 -57.3721 114.7795 59.8145 -4.1757 -179.7892 -31.735 -151.024 33.3625 -178.5833 38.0478 157.4704 -82.3768 -174.1697 -54.747 65.4058 -161.2379 -42.2775 78.1407 51.0901 170.0505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0240510440 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 0 150.91269999999997 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0.82829 0.83384 0.84511 0.86031 0.86615 0.89200 0.89885 0.91198 0.93657 0.96919 0.99421 1.00502 1.01494 1.02290 1.06867 1.08670 1.10214 1.13291 1.14060 1.16162 1.16935 1.19330 1.20624 1.21376 1.23370 1.25245 1.26125 1.27831 1.31111 1.32121 1.34752 1.35854 1.38294 1.40009 1.41001 1.51993 1.54463 1.55292 1.56298 1.57745 1.58844 1.60271 1.61285 1.61601 1.62639 1.63700 1.65382 1.67049 1.68508 1.70752 1.74806 1.74848 1.76162 1.79471 1.80223 1.81331 1.82166 1.84070 1.85554 1.87659 1.87969 1.89099 1.89479 1.90539 1.91122 1.91244 1.92096 1.93188 1.93410 1.94717 1.95685 1.96462 1.99308 2.00489 2.02368 2.04774 2.06506 2.08815 2.10354 2.10720 2.11506 2.12453 2.17948 2.18832 2.20557 2.22933 2.24339 2.26221 2.26865 2.29391 2.31144 2.35373 2.37414 2.37652 2.39436 2.42494 2.43178 2.44442 2.45884 2.49953 2.50379 2.51373 2.52444 2.53739 2.55359 2.58333 2.61423 2.62015 2.64193 2.71864 2.72086 2.72664 2.73365 2.75396 2.76090 2.79629 2.82256 2.84270 2.85574 2.89422 2.91481 2.91816 2.93149 2.96779 2.97792 3.00920 3.01219 3.03273 3.04829 3.05962 3.06600 3.11483 3.16318 3.18417 3.18699 3.25586 3.27566 3.30129 3.33812 3.42556 3.49174 3.55092 2-A. 1.8529 -1.1415 -4.5352 5.0303 -75.1467 -62.7124 -89.7334 -5.8012 0.1253 4.5125 0.7175 13.1518 -13.8693 -5.8012 0.1253 4.5125 23.1385 5.5254 -56.9619 10.0650 -12.0948 -8.1909 -6.3222 -5.5091 -4.1291 8.5546 -1582.5847 -818.4783 -774.4765 -43.4570 -7.1287 -6.5927 8.4937 -16.4805 17.7497 -363.1916 -352.7147 -268.8078 17.8591 1.9246 -14.0963 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 0 150.91269999999997 AuxInfo=1/0/N:3,27,2,1,9,6,5,7;14,17,21,13/E:;(2,3)/CRV:3.3,4.3,5.4,6.2;1.3/rA:30nC3C3CHNN2NHB4HHHNC3HHCHHHCHHHHHCHHH/rB:;;s3;s1s2s3;s2;s1s6;s3;s1;s9;s9;s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s2;s3;s7;s27;s27;s27;/rC:-.8021,-.3732,1.3258;-1.4137,-1.6736,-.3462;-3.2174,-.9446,1.2633;-3.2375,-1.2742,2.3098;-1.8615,-1.0103,.7598;-.1393,-1.4983,-.5097;.2211,-.7049,.5276;-3.579,.0915,1.2229;-.8721,.5465,2.6262;.2349,.9824,2.9088;-1.3541,-.1469,3.5244;-1.6648,1.4553,2.3556;-.4331,2.9232,-1.1249;.4891,2.9319,-.0964;1.3141,3.6425,-.1934;.1125,2.6948,.9024;-1.5389,2.0039,-1.0329;-1.88,1.9429,.0103;-2.3771,2.3522,-1.6567;-1.2622,.9836,-1.3729;.031,3.2004,-2.4605;-.8147,3.4892,-3.1035;.7464,4.0351,-2.4428;.5339,2.3271,-2.925;-2.0489,-2.2722,-.9955;-3.8587,-1.5905,.6516;1.5961,-.2582,.6448;1.6956,.7378,.1836;1.858,-.1904,1.706;2.2293,-.9912,.1337; 0.000000 2.204723 0.000000 2.482815 2.525013 0.000000 2.776974 3.246654 1.097320 0.000000 1.359640 1.365222 1.447906 2.089429 0.000000 2.252604 1.296749 3.595179 4.195155 2.194501 0.000000 1.339411 2.091495 3.524507 3.932237 2.117617 1.354727 0.000000 2.817429 3.204153 1.098182 1.778501 2.092458 4.166693 3.944430 0.000000 1.594309 3.749353 3.095417 3.001732 2.624136 3.814728 2.676794 3.082823 0.000000 2.327830 4.513011 4.282467 4.184318 3.603310 4.240265 2.918434 4.264037 1.222803 0.000000 2.278133 4.161289 3.036576 2.508643 2.940406 4.424500 3.431255 3.209982 1.232859 2.044273 0.000000 2.268942 4.141617 3.059984 3.150510 2.943552 4.388715 3.400673 2.609068 1.235924 2.034364 2.007413 0.000000 4.124056 4.764275 5.330682 6.105714 4.589630 4.473734 4.040013 4.840169 4.462249 4.525904 5.647058 3.973049 0.000000 3.822731 4.989355 5.533071 6.112997 4.668983 4.493586 3.699678 5.134005 3.867210 3.591205 5.097693 3.582128 1.381409 0.000000 4.786596 5.977013 6.610474 7.152393 5.713254 5.351612 4.540291 6.209488 4.723802 4.226670 5.941422 4.489381 2.106574 1.093122 0.000000 3.229229 4.792804 4.946137 5.381097 4.200553 4.431593 3.421972 4.528505 2.925023 2.640638 4.135304 2.608984 2.111826 1.093454 1.882194 0.000000 3.428797 3.743130 4.096849 4.980459 3.521821 3.807591 3.587489 3.592789 3.994692 4.441527 5.042724 3.434919 1.440938 2.418875 3.395453 2.636294 0.000000 2.873440 3.663866 3.420043 4.180919 3.046903 3.891359 3.419539 2.790090 3.131864 3.714422 4.122196 2.405038 2.084039 2.569488 3.623860 2.309001 1.099324 0.000000 4.336315 4.341982 4.483521 5.442804 4.172755 4.598921 4.568131 3.853225 4.885561 5.435364 5.842576 4.172534 2.094775 3.314486 4.175046 3.586766 1.101420 1.787060 0.000000 3.055395 2.852638 3.806668 4.749931 2.980461 2.857579 2.943306 3.591885 4.041795 4.535938 5.026939 3.779718 2.123944 2.914220 3.885668 3.161538 1.110476 1.793176 1.787959 0.000000 5.272592 5.505720 6.449866 7.311711 5.628665 5.090388 4.920977 6.022049 5.808006 5.812987 6.995838 5.395884 1.440895 2.422986 2.642222 3.401687 2.436021 3.367261 2.676721 2.787404 0.000000 5.876731 5.883462 6.670883 7.606776 6.022106 5.662016 5.643368 6.156534 6.441379 6.597992 7.578942 5.887296 2.093039 3.324598 3.608845 4.187846 2.649080 3.636146 2.413916 3.077832 1.100962 0.000000 6.002757 6.453754 7.365152 8.163805 6.520283 5.927890 5.618460 6.906424 6.362746 6.182323 7.583459 5.957653 2.089156 2.605567 2.352939 3.659087 3.366913 4.158525 3.634078 3.806724 1.099458 1.780886 0.000000 5.210058 5.142759 6.505233 7.388855 5.518438 4.573821 4.605508 6.254454 5.996842 5.994205 7.160930 5.786004 2.128543 2.892842 3.130554 3.867991 2.824958 3.819734 3.175384 2.727581 1.109598 1.789125 1.787467 0.000000 3.247916 1.087793 2.868822 3.651577 2.169893 2.116953 3.150996 3.584635 4.737769 5.572354 5.042712 5.027059 5.442372 5.859370 6.850986 5.739701 4.306525 4.336738 4.682958 3.370634 6.035004 6.257779 7.049134 5.616627 0.000000 3.358508 2.642171 1.096641 1.798771 2.082634 3.897661 4.176682 1.798274 4.169651 5.335963 4.075550 4.122374 5.938393 6.317877 7.406511 5.847873 4.597737 4.100210 4.802983 4.179311 6.911473 7.012130 7.901301 6.887262 2.540332 0.000000 2.495641 3.470485 4.901413 5.212350 3.540316 2.425332 1.450508 5.219037 3.265788 2.918475 4.124102 4.061544 4.167795 3.457088 3.999654 3.314660 4.214210 4.163037 5.281816 3.712557 4.904470 5.822714 5.356096 4.533751 4.475771 5.615200 0.000000 2.962691 3.970300 5.304224 5.736311 4.005134 2.974477 2.091422 5.414799 3.549122 3.101711 4.609215 4.065094 3.319582 2.519592 2.953808 2.617750 3.680334 3.777286 4.751892 3.351419 3.978229 4.967547 4.321041 3.679452 4.946860 6.040805 1.102080 0.000000 2.693275 4.137009 5.150168 5.244343 3.924499 3.257081 2.081494 5.465672 2.973720 2.335918 3.691328 3.942102 4.791387 3.856345 4.312163 3.466468 4.884152 4.625906 5.975667 4.537993 5.674042 6.619166 6.025236 5.434751 5.186017 5.979337 1.095105 1.790447 0.000000 3.315485 3.737268 5.562841 5.890843 4.138478 2.506223 2.066428 6.007951 4.265675 3.946400 5.005076 5.107490 4.898513 4.297972 4.734578 4.319513 4.952869 5.050878 5.966881 4.284924 5.397408 6.310262 5.839690 4.820903 4.606363 6.139360 1.095265 1.810214 1.803137 0.000000 C7H18BN4(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 0 150.91269999999997 AuxInfo=1/0/N:3,27,2,1,9,6,5,7;14,17,21,13/E:;(2,3)/CRV:3.3,4.3,5.4,6.2;1.3/rA:30nC3C3CHNN2NHB4HHHNC3HHCHHHCHHHHHCHHH/rB:;;s3;s1s2s3;s2;s1s6;s3;s1;s9;s9;s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s2;s3;s7;s27;s27;s27;/rC:1.374,.3607,.5362;1.7806,-.3837,-1.4989;2.5387,-1.8293,.4276;3.3346,-1.5185,1.1161;1.9298,-.6595,-.1701;1.1705,.7471,-1.6737;.9349,1.1936,-.4165;1.7869,-2.3871,1.0017;1.2977,.4411,2.1266;.7495,1.4746,2.4824;2.4549,.349,2.5415;.665,-.558,2.4859;-2.637,-.5622,.2764;-2.4102,.5694,1.0354;-3.2855,1.1855,1.2575;-1.6051,.5124,1.7731;-1.5097,-1.4041,-.0347;-.8362,-1.4514,.8328;-1.8499,-2.4247,-.2711;-.9349,-1.026,-.9064;-3.6693,-.5153,-.7278;-3.9684,-1.536,-1.0121;-4.5549,.0014,-.3307;-3.3445,.0164,-1.6459;2.1349,-1.0309,-2.2982;2.952,-2.4634,-.3659;.2141,2.4369,-.2203;-.8548,2.2173,-.0661;.6094,2.9398,.6686;.3623,3.0525,-1.114; 1.1935642 0.5724488 0.5379125 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= 270 270 270 270 270 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= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 1 0.7543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C H N N N H B H H H N C H H C H H H C H H H H H C H H H 13 13 13 1 14 14 14 1 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 1 1 13 1 1 1 -0.00102 -0.00093 0.00098 0.00019 0.00395 0.00181 0.00431 0.00026 0.03922 0.00214 -0.00097 -0.00096 0.05520 0.30577 -0.00642 -0.00597 0.00150 0.00108 0.00038 0.00448 -0.00174 0.00075 0.00076 0.00432 0.00006 0.00002 0.00071 0.00034 0.00038 0.00000 -1.14606 -1.04411 1.10253 0.84627 1.27602 0.58435 1.39364 1.16705 56.26232 9.57320 -4.33844 -4.28973 17.83440 343.74463 -28.71396 -26.70680 1.68130 4.83181 1.68906 20.01676 -1.95263 3.33052 3.40915 19.29479 0.24587 0.08811 0.79540 1.52369 1.69733 0.00837 -0.40894 -0.37257 0.39341 0.30197 0.45532 0.20851 0.49729 0.41643 20.07579 3.41596 -1.54806 -1.53068 6.36376 122.65663 -10.24586 -9.52965 0.59993 1.72411 0.60270 7.14248 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-0.010251872 -0.015344112 0.149079888 0.027763020 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7544 0.7543 0.7543 0.7541 0.7542 0.7542 0.7541 0.7541 0.7540 0.7540 0.7540 0.7540 0.7539 0.7538 0.7539 0.7538 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7538 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7538 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7538 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7536 0.7537 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7537 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 open 1 0 1 -520.816350074773 -520.816375655138 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NGot= 1572864000 LenX= 1572711170 LenY= 1572637829 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7536 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C H N N N H B H H H N C H H C H H H C H H H H H C H H H 13 13 13 1 14 14 14 1 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 1 1 13 1 1 1 0.00098 0.00004 -0.00005 0.00003 0.00032 0.00158 -0.00127 0.00002 -0.00025 -0.00003 0.00001 -0.00009 0.08339 0.17733 -0.00601 -0.00645 -0.00095 0.00125 0.00069 0.00522 -0.00018 0.00047 0.00156 0.00539 0.00001 -0.00000 0.02380 -0.00116 -0.00027 0.00001 1.10617 0.04722 -0.05753 0.11604 0.10481 0.51069 -0.41070 0.08352 -0.35704 -0.15155 0.03798 -0.42303 26.94510 199.35657 -26.86876 -28.81880 -1.06677 5.57009 3.09765 23.33335 -0.19930 2.11509 6.95606 24.08967 0.02815 -0.00185 26.75569 -5.17678 -1.20579 0.04736 0.39471 0.01685 -0.02053 0.04141 0.03740 0.18223 -0.14655 0.02980 -0.12740 -0.05408 0.01355 -0.15095 9.61468 71.13538 -9.58744 -10.28326 -0.38065 1.98755 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-0.0026 -0.0024 0.0049 -1.374 -1.257 2.631 -0.49 -0.449 0.939 -0.458 -0.419 0.878 12 H 1 0.8878 -0.3384 0.3119 0.0053 0.6852 0.7283 0.4602 0.645 -0.6102 -0.3345 -0.3296 0.6641 -12.9 -12.713 25.612 -4.603 -4.536 9.139 -4.303 -4.24 8.543 13 N 14 0.1084 0.7071 0.6987 0.891 -0.3808 0.2472 -0.4409 -0.5958 0.6713 -0.4122 -0.4039 0.816 -55.311 -54.193 109.504 -19.736 -19.338 39.074 -18.45 -18.077 36.527 14 C 13 0.5056 0.482 0.7156 0.2758 0.6955 -0.6634 0.8175 -0.5328 -0.2187 -0.0542 -0.0036 0.0578 -28.903 -1.91 30.813 -10.313 -0.682 10.995 -9.641 -0.637 10.278 15 H 1 -0.3437 0.8204 0.457 0.5981 0.5664 -0.5669 0.724 -0.0785 0.6853 -0.054 -0.0034 0.0574 -28.796 -1.818 30.614 -10.275 -0.649 10.924 -9.605 -0.606 10.212 16 H 1 -0.267 -0.4126 0.8709 0.7506 0.4777 0.4565 -0.6044 0.7756 0.1822 -0.0142 -0.0066 0.0209 -1.912 -0.889 2.801 -0.682 -0.317 0.999 -0.638 -0.297 0.934 17 C 13 -0.0612 0.0412 0.9973 0.6843 0.7291 0.0119 0.7266 -0.6832 0.0728 -0.0072 -0.0059 0.0131 -3.844 -3.139 6.983 -1.372 -1.12 2.492 -1.282 -1.047 2.329 18 H 1 0.822 0.1462 0.5504 -0.4417 -0.4465 0.7782 -0.3595 0.8828 0.3025 -0.0064 -0.0051 0.0116 -3.421 -2.746 6.167 -1.221 -0.98 2.201 -1.141 -0.916 2.057 19 H 1 0.214 -0.5867 0.781 0.7448 0.6153 0.2582 0.6321 -0.5264 -0.5687 -0.0067 -0.0048 0.0115 -3.558 -2.583 6.141 -1.27 -0.922 2.191 -1.187 -0.862 2.048 20 H 1 -0.5234 -0.3364 0.7828 -0.3663 0.9184 0.1497 0.7693 0.2084 0.6039 -0.0152 -0.0071 0.0223 -2.038 -0.951 2.989 -0.727 -0.339 1.066 -0.68 -0.317 0.997 21 C 13 -0.6755 0.7318 0.0904 -0.4177 -0.4807 0.771 0.6077 0.483 0.6304 -0.0066 -0.0051 0.0117 -3.501 -2.719 6.22 -1.249 -0.97 2.219 -1.168 -0.907 2.075 22 H 1 -0.4285 0.2022 0.8806 0.0579 0.9788 -0.1966 0.9017 0.0333 0.4311 -0.0071 -0.0058 0.013 -3.812 -3.11 6.922 -1.36 -1.11 2.47 -1.272 -1.037 2.309 23 H 1 0.8986 0.0618 -0.4344 -0.0916 0.9946 -0.048 0.4291 0.083 0.8994 -0.0066 -0.0051 0.0118 -3.531 -2.739 6.27 -1.26 -0.977 2.237 -1.178 -0.914 2.091 24 H 1 0.265 -0.6441 0.7176 0.532 0.7183 0.4483 0.8042 -0.263 -0.5331 -9.0E-4 -8.0E-4 0.0017 -0.471 -0.426 0.897 -0.168 -0.152 0.32 -0.157 -0.142 0.299 25 H 1 0.1378 -0.0567 0.9888 0.4862 0.8737 -0.0176 0.8629 -0.4832 -0.148 -6.0E-4 -6.0E-4 0.0012 -0.336 -0.316 0.652 -0.12 -0.113 0.233 -0.112 -0.105 0.217 26 H 1 0.0184 0.4389 0.8983 -0.3597 0.8413 -0.4036 0.9329 0.3157 -0.1733 -0.0167 -0.016 0.0327 -2.236 -2.151 4.387 -0.798 -0.767 1.565 -0.746 -0.717 1.463 27 C 13 0.0923 0.4046 0.9098 -0.649 0.7174 -0.2532 0.7551 0.5671 -0.3288 -0.0163 -0.014 0.0304 -8.722 -7.478 16.201 -3.112 -2.668 5.781 -2.909 -2.495 5.404 28 H 1 -0.544 0.804 -0.2402 -0.2811 0.0952 0.9549 0.7906 0.587 0.1742 -0.004 -0.002 0.0059 -2.123 -1.047 3.17 -0.757 -0.374 1.131 -0.708 -0.349 1.057 29 H 1 PT50379.200S 2025-06-19T23:20:23.000 -14.54900 -14.53809 -14.49426 -14.46056 -10.39187 -10.37535 -10.36329 -10.33765 -10.32512 -10.32415 -10.29309 -6.76509 -1.21539 -1.06854 -1.03492 -0.96986 -0.87274 -0.81547 -0.80946 -0.79188 -0.74199 -0.72923 -0.66778 -0.64882 -0.61649 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1.36685 1.38280 1.39252 1.41743 1.51928 1.53398 1.54205 1.56578 1.57692 1.57880 1.59030 1.60517 1.60785 1.61151 1.62772 1.62979 1.64452 1.64708 1.66684 1.67270 1.69653 1.73562 1.75925 1.76427 1.78514 1.78772 1.81598 1.83331 1.85462 1.85677 1.86399 1.87878 1.88860 1.89455 1.89507 1.89925 1.90983 1.92108 1.93977 1.94723 1.95596 1.97783 1.99665 2.02549 2.03239 2.04814 2.06300 2.07287 2.07545 2.09064 2.11258 2.13442 2.15894 2.17022 2.18228 2.19902 2.21350 2.26691 2.26908 2.28105 2.29837 2.32445 2.36012 2.37107 2.37855 2.39260 2.39982 2.43388 2.45352 2.46984 2.48176 2.51068 2.53187 2.54999 2.57336 2.57790 2.60280 2.64297 2.64750 2.67691 2.68392 2.70092 2.71140 2.72936 2.74048 2.77718 2.78698 2.81094 2.85632 2.88316 2.88782 2.89467 2.90160 2.95203 2.96927 2.99011 3.00107 3.01131 3.01751 3.02986 3.04996 3.11945 3.15312 3.16139 3.17380 3.27567 3.29671 3.35155 3.41294 3.47612 3.56814 -14.54902 -14.53807 -14.49425 -14.45557 -10.39186 -10.37532 -10.36330 -10.33720 -10.32525 -10.32430 -10.28418 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1.05154 1.05763 1.06836 1.09886 1.14478 1.15776 1.16985 1.19507 1.21511 1.23303 1.25261 1.25807 1.26021 1.27651 1.33417 1.35272 1.37315 1.38531 1.39409 1.41814 1.51946 1.53455 1.54238 1.56830 1.57756 1.57951 1.59166 1.60563 1.60844 1.61249 1.62810 1.63053 1.64509 1.65116 1.66743 1.67586 1.69705 1.73824 1.75962 1.77125 1.78606 1.79117 1.81616 1.83467 1.85563 1.86151 1.86718 1.87930 1.88971 1.89567 1.89913 1.90334 1.91257 1.92279 1.94023 1.94859 1.95761 1.97828 1.99802 2.02726 2.04221 2.04936 2.06445 2.07516 2.07883 2.09298 2.11582 2.13531 2.16099 2.17062 2.18275 2.20265 2.23682 2.27125 2.27663 2.28398 2.29959 2.32512 2.36618 2.37442 2.38793 2.39423 2.40679 2.43566 2.45476 2.47065 2.48418 2.51132 2.53834 2.55088 2.57367 2.57831 2.60288 2.64304 2.64773 2.67710 2.68523 2.70875 2.71355 2.73500 2.74315 2.77833 2.79492 2.81104 2.85655 2.88350 2.88810 2.89488 2.91031 2.95549 2.97094 2.99357 3.00244 3.01209 3.01805 3.03447 3.05783 3.11962 3.15950 3.16775 3.17478 3.27580 3.30473 3.35908 3.41302 3.47615 3.56818 2-A. 2.29343056e-01 -1.04986259e+00 -1.93227523e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5829 -2.6685 -4.9114 5.6198 -69.1700 -68.0780 -91.4432 -7.0481 -4.7083 0.9541 7.0604 8.1524 -15.2128 -7.0481 -4.7083 0.9541 -9.8225 -1.3991 -53.6894 7.4321 -21.4346 -28.1000 -13.4797 -15.8000 -10.9057 -2.6466 -1884.4661 -706.4268 -785.4416 -62.7926 -24.8678 -14.3415 -17.0003 -76.7072 -4.2102 -435.2323 -473.8475 -247.7587 10.3135 -9.0030 -30.9769 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -520.8164178 0.753634 0. 0.750009 8.404E-9 4.483E-6 8.4283638,1.5676535,-9.9960173,5.1942798,1.1825762,-4.608308 C01 [X(C7H18B1N4)] -0.85808 -1.0396721 -1.7525062 -0.000002282 -0.000000588 0.000008664 0.000004319 0.000008140 -0.000001435 -0.000001575 0.000000278 -0.000002546 0.000000178 0.000000831 0.000000014 -0.000003710 -0.000006062 -0.000000467 -0.000000476 -0.000000047 0.000001250 0.000001582 -0.000001014 0.000000351 0.000000325 0.000002566 -0.000001404 0.000023630 0.000001041 0.000011089 0.000001328 -0.000004265 -0.000007980 -0.000014496 0.000002838 -0.000009336 0.000001232 -0.000005135 0.000000773 0.000003167 0.000001636 -0.000004804 -0.000008405 0.000001214 -0.000004683 0.000002589 -0.000001501 0.000009315 0.000001430 -0.000004485 -0.000002421 0.000000625 0.000004397 0.000003835 -0.000000961 -0.000000653 0.000000158 -0.000000405 0.000000354 0.000000167 -0.000001729 -0.000003170 -0.000000814 -0.000002524 -0.000002305 0.000001419 0.000000714 0.000001116 0.000000903 0.000000999 -0.000000148 0.000000376 0.000001094 0.000001153 -0.000000614 0.000000141 -0.000001117 -0.000000321 -0.000000587 -0.000001623 0.000000882 -0.000000930 -0.000001026 -0.000007615 0.000000556 0.000003121 0.000003921 -0.000005369 0.000004452 0.000001918 -0.000000457 0.000000002 -0.000000597 150.91269999999997 AuxInfo=1/0/N:3,27,2,1,9,6,5,7;14,17,21,13/E:;(2,3)/CRV:3.3,4.3,5.4,6.2;1.3/rA:30nC3C3CHNN2NHB4HHHNC3HHCHHHCHHHHHCHHH/rB:;;s3;s1s2s3;s2;s1s6;s3;s1;s9;s9;s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s2;s3;s7;s27;s27;s27;/rC:-.8021,-.3732,1.3258;-1.4137,-1.6736,-.3462;-3.2174,-.9446,1.2633;-3.2375,-1.2742,2.3098;-1.8615,-1.0103,.7598;-.1393,-1.4983,-.5097;.2211,-.7049,.5276;-3.579,.0915,1.2229;-.8721,.5465,2.6262;.2349,.9824,2.9088;-1.3541,-.1469,3.5244;-1.6648,1.4553,2.3556;-.4331,2.9232,-1.1249;.4891,2.9319,-.0964;1.3141,3.6425,-.1934;.1125,2.6948,.9024;-1.5389,2.0039,-1.0329;-1.88,1.9429,.0103;-2.3771,2.3522,-1.6567;-1.2622,.9836,-1.3729;.031,3.2004,-2.4605;-.8147,3.4892,-3.1035;.7464,4.0351,-2.4428;.5339,2.3271,-2.925;-2.0489,-2.2722,-.9955;-3.8587,-1.5905,.6516;1.5961,-.2582,.6448;1.6956,.7378,.1836;1.858,-.1904,1.706;2.2293,-.9912,.1337; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 84 C1[X(C7H18BN4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.91269999999997 AuxInfo=1/0/N:3,27,2,1,9,6,5,7;14,17,21,13/E:;(2,3)/CRV:3.3,4.3,5.4,6.2;1.3/rA:30nC3C3CHNN2NHB4HHHNC3HHCHHHCHHHHHCHHH/rB:;;s3;s1s2s3;s2;s1s6;s3;s1;s9;s9;s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s2;s3;s7;s27;s27;s27;/rC:-.8021,-.3732,1.3258;-1.4137,-1.6736,-.3462;-3.2174,-.9446,1.2633;-3.2375,-1.2742,2.3098;-1.8615,-1.0103,.7598;-.1393,-1.4983,-.5097;.2211,-.7049,.5276;-3.579,.0915,1.2229;-.8721,.5465,2.6262;.2349,.9824,2.9088;-1.3541,-.1469,3.5244;-1.6648,1.4553,2.3556;-.4331,2.9232,-1.1249;.4891,2.9319,-.0964;1.3141,3.6425,-.1934;.1125,2.6948,.9024;-1.5389,2.0039,-1.0329;-1.88,1.9429,.0103;-2.3771,2.3522,-1.6567;-1.2622,.9836,-1.3729;.031,3.2004,-2.4605;-.8147,3.4892,-3.1035;.7464,4.0351,-2.4428;.5339,2.3271,-2.925;-2.0489,-2.2722,-.9955;-3.8587,-1.5905,.6516;1.5961,-.2582,.6448;1.6956,.7378,.1836;1.858,-.1904,1.706;2.2293,-.9912,.1337; 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 12 12 1 14 14 14 1 11 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 2 1 3 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_TMA_add2.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 1 1 1 2 2 2 3 3 3 3 6 7 9 9 9 10 13 13 13 14 14 17 17 17 21 21 21 27 27 27 5 7 9 5 6 25 4 5 8 26 7 27 10 11 12 14 14 17 21 15 16 18 19 20 22 23 24 28 29 30 1.3596 1.3394 1.5943 1.3652 1.2967 1.0878 1.0973 1.4479 1.0982 1.0966 1.3547 1.4505 1.2228 1.2329 1.2359 3.5912 1.3814 1.4409 1.4409 1.0931 1.0935 1.0993 1.1014 1.1105 1.101 1.0995 1.1096 1.1021 1.0951 1.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 7 5 5 6 4 4 4 5 5 8 1 1 2 2 1 1 6 1 1 1 10 10 11 14 14 17 10 10 10 13 13 15 13 13 13 18 18 19 13 13 13 22 22 23 7 7 7 28 28 29 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 6 7 7 7 9 9 9 9 9 9 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 27 27 27 27 27 27 7 9 9 6 25 25 5 8 26 8 26 26 2 3 3 7 6 27 27 10 11 12 11 12 12 17 21 21 13 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 28 29 30 29 30 30 103.3608 125.1451 131.4897 111.0273 124.0098 124.9621 109.5853 108.2047 110.1443 109.7754 109.0843 110.0346 108.0187 124.31 127.6597 104.1264 113.4626 126.8485 119.6292 110.7551 106.6768 105.8868 112.7066 111.6652 108.8034 117.9572 118.2849 115.4087 124.9142 118.7226 24.9721 116.2223 116.6677 118.8119 109.5166 110.2505 112.0549 108.5886 108.4777 107.8669 110.1418 109.9216 112.4928 108.0628 108.065 108.0259 109.277 108.9063 107.7098 109.151 110.9374 110.8151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A53 A54 9 9 10 10 14 14 2 2 -1 -2 120.0313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 111.1756 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 7 7 9 9 5 5 9 9 5 5 5 7 7 7 6 6 25 25 5 25 4 4 8 8 26 26 2 2 1 1 1 6 6 6 1 1 1 11 11 11 12 12 12 17 17 17 21 21 21 14 14 14 21 21 21 14 14 14 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 6 6 5 5 5 5 5 5 7 7 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 2 3 2 3 6 27 6 27 10 11 12 10 11 12 1 3 1 3 7 7 1 2 1 2 1 2 1 27 28 29 30 28 29 30 13 15 16 13 15 16 13 15 16 10 15 16 10 15 16 18 19 20 18 19 20 22 23 24 22 23 24 -0.525 -179.3697 178.7806 -0.0642 0.6773 177.8334 -178.5646 -1.4085 179.6811 56.6936 -59.098 -1.2209 -124.2084 120.0 0.222 179.0166 179.9109 -1.2944 0.1844 -179.501 -56.3753 125.0124 62.3296 -116.2826 -177.0318 4.356 -0.5534 -177.9355 -82.1323 37.0211 157.2645 94.8664 -145.9802 -25.7368 56.4599 -131.3885 173.6465 -84.3698 87.7817 32.8167 -57.3721 114.7795 59.8145 -4.1757 -179.7892 -31.735 -151.024 33.3625 -178.5833 38.0478 157.4704 -82.3768 -174.1697 -54.747 65.4058 -161.2379 -42.2775 78.1407 51.0901 170.0505 -69.5312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00002 0.00051 0.00056 0.00155 0.00221 0.00264 0.00286 0.00416 0.00520 0.00726 0.00914 0.00967 0.01197 0.01375 0.02053 0.02219 0.02355 0.03228 0.03899 0.04485 0.05561 0.05836 0.05869 0.05917 0.05971 0.06070 0.06093 0.06140 0.06236 0.06272 0.06854 0.07570 0.11204 0.11221 0.12865 0.13460 0.13532 0.13687 0.14484 0.15716 0.16462 0.17172 0.17239 0.17400 0.17710 0.18032 0.18342 0.18716 0.19525 0.20196 0.20515 0.20585 0.21082 0.21161 0.22004 0.23999 0.27798 0.28726 0.31528 0.31724 0.33434 0.33981 0.34178 0.34634 0.34697 0.34826 0.35076 0.35452 0.35545 0.36001 0.36068 0.36170 0.36549 0.38011 0.38615 0.39871 0.40223 0.41409 0.44291 0.47851 0.49581 0.51070 0.52699 0.65746 Angle between quadratic step and forces= 87.24 degrees. 1 2 3 0.00120871 0.00006395 0.00000005 0.00011196 0.00000428 0.00000428 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 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 A53 A54 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 2.56935 2.53112 3.01281 2.57990 2.45050 2.05563 2.07363 2.73615 2.07526 2.07235 2.56006 2.74106 2.31076 2.32977 2.33556 6.78639 2.61048 2.72298 2.72290 2.06570 2.06633 2.07742 2.08138 2.09850 2.08052 2.07767 2.09684 2.08263 2.06945 2.06975 1.80399 2.18419 2.29493 1.93779 2.16438 2.18100 1.91262 1.88853 1.92238 1.91594 1.90388 1.92047 1.88528 2.16962 2.22808 1.81735 1.98030 2.21392 2.08792 1.93304 1.86186 1.84807 1.96710 1.94892 1.89898 2.05874 2.06446 2.01426 2.18016 2.07210 0.43585 2.02846 2.03624 2.07366 1.91143 1.92423 1.95573 1.89523 1.89329 1.88263 1.92234 1.91849 1.96337 1.88605 1.88609 1.88541 1.90724 1.90077 1.87989 1.90504 1.93622 1.93409 2.09494 1.94038 -0.00916 -3.13059 3.12031 -0.00112 0.01182 3.10378 -3.11654 -0.02458 3.13603 0.98949 -1.03145 -0.02131 -2.16785 2.09440 0.00387 3.12443 3.14004 -0.02259 0.00322 -3.13288 -0.98394 2.18188 1.08786 -2.02951 -3.08979 0.07603 -0.00966 -3.10556 -1.43348 0.64614 2.74478 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0.00026 0.00043 0.00020 0.00018 0.00021 0.00017 0.00015 0.00018 0.00007 0.00007 0.00004 0.00013 0.00013 0.00010 2.56937 2.53114 3.01280 2.57989 2.45049 2.05563 2.07362 2.73615 2.07528 2.07235 2.56006 2.74104 2.31074 2.32972 2.33557 6.79069 2.61048 2.72298 2.72289 2.06570 2.06632 2.07742 2.08138 2.09850 2.08052 2.07768 2.09684 2.08262 2.06944 2.06976 1.80398 2.18423 2.29490 1.93781 2.16437 2.18099 1.91256 1.88854 1.92239 1.91599 1.90389 1.92045 1.88528 2.16964 2.22806 1.81735 1.98030 2.21395 2.08788 1.93304 1.86195 1.84788 1.96739 1.94888 1.89881 2.05867 2.06449 2.01428 2.18115 2.07103 0.43609 2.02857 2.03624 2.07364 1.91141 1.92424 1.95575 1.89521 1.89329 1.88264 1.92235 1.91848 1.96338 1.88605 1.88610 1.88539 1.90722 1.90069 1.87997 1.90497 1.93627 1.93414 2.09389 1.93758 -0.00917 -3.13013 3.12003 -0.00093 0.01181 3.10359 -3.11626 -0.02448 3.13397 0.98702 -1.03368 -0.02371 -2.17067 2.09182 0.00391 3.12397 3.13999 -0.02314 0.00318 -3.13284 -0.98247 2.18391 1.08933 -2.02748 -3.08830 0.07808 -0.00963 -3.10537 -1.43462 0.64485 2.74355 1.65441 -2.54931 -0.45061 0.98543 -2.29323 3.02932 -1.43878 1.56575 0.60512 -1.00240 2.00213 1.04150 -0.07243 -3.13768 -0.55349 -2.63538 0.58255 -3.11644 0.66426 2.74856 -1.43754 -3.03966 -0.95536 1.14172 -2.81406 -0.73781 1.36386 0.89182 2.96807 -1.21344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.005552 0.001235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.512179e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 46 744.6393524914 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 -0.0232094284 0.000000 2.204723 0.000000 2.482815 2.525013 0.000000 2.776974 3.246654 1.097320 0.000000 1.359640 1.365222 1.447906 2.089429 0.000000 2.252604 1.296749 3.595179 4.195155 2.194501 0.000000 1.339411 2.091495 3.524507 3.932237 2.117617 1.354727 0.000000 2.817429 3.204153 1.098182 1.778501 2.092458 4.166693 3.944430 0.000000 1.594309 3.749353 3.095417 3.001732 2.624136 3.814728 2.676794 3.082823 0.000000 2.327830 4.513011 4.282467 4.184318 3.603310 4.240265 2.918434 4.264037 1.222803 0.000000 2.278133 4.161289 3.036576 2.508643 2.940406 4.424500 3.431255 3.209982 1.232859 2.044273 0.000000 2.268942 4.141617 3.059984 3.150510 2.943552 4.388715 3.400673 2.609068 1.235924 2.034364 2.007413 0.000000 4.124056 4.764275 5.330682 6.105714 4.589630 4.473734 4.040013 4.840169 4.462249 4.525904 5.647058 3.973049 0.000000 3.822731 4.989355 5.533071 6.112997 4.668983 4.493586 3.699678 5.134005 3.867210 3.591205 5.097693 3.582128 1.381409 0.000000 4.786596 5.977013 6.610474 7.152393 5.713254 5.351612 4.540291 6.209488 4.723802 4.226670 5.941422 4.489381 2.106574 1.093122 0.000000 3.229229 4.792804 4.946137 5.381097 4.200553 4.431593 3.421972 4.528505 2.925023 2.640638 4.135304 2.608984 2.111826 1.093454 1.882194 0.000000 3.428797 3.743130 4.096849 4.980459 3.521821 3.807591 3.587489 3.592789 3.994692 4.441527 5.042724 3.434919 1.440938 2.418875 3.395453 2.636294 0.000000 2.873440 3.663866 3.420043 4.180919 3.046903 3.891359 3.419539 2.790090 3.131864 3.714422 4.122196 2.405038 2.084039 2.569488 3.623860 2.309001 1.099324 0.000000 4.336315 4.341982 4.483521 5.442804 4.172755 4.598921 4.568131 3.853225 4.885561 5.435364 5.842576 4.172534 2.094775 3.314486 4.175046 3.586766 1.101420 1.787060 0.000000 3.055395 2.852638 3.806668 4.749931 2.980461 2.857579 2.943306 3.591885 4.041795 4.535938 5.026939 3.779718 2.123944 2.914220 3.885668 3.161538 1.110476 1.793176 1.787959 0.000000 5.272592 5.505720 6.449866 7.311711 5.628665 5.090388 4.920977 6.022049 5.808006 5.812987 6.995838 5.395884 1.440895 2.422986 2.642222 3.401687 2.436021 3.367261 2.676721 2.787404 0.000000 5.876731 5.883462 6.670883 7.606776 6.022106 5.662016 5.643368 6.156534 6.441379 6.597992 7.578942 5.887296 2.093039 3.324598 3.608845 4.187846 2.649080 3.636146 2.413916 3.077832 1.100962 0.000000 6.002757 6.453754 7.365152 8.163805 6.520283 5.927890 5.618460 6.906424 6.362746 6.182323 7.583459 5.957653 2.089156 2.605567 2.352939 3.659087 3.366913 4.158525 3.634078 3.806724 1.099458 1.780886 0.000000 5.210058 5.142759 6.505233 7.388855 5.518438 4.573821 4.605508 6.254454 5.996842 5.994205 7.160930 5.786004 2.128543 2.892842 3.130554 3.867991 2.824958 3.819734 3.175384 2.727581 1.109598 1.789125 1.787467 0.000000 3.247916 1.087793 2.868822 3.651577 2.169893 2.116953 3.150996 3.584635 4.737769 5.572354 5.042712 5.027059 5.442372 5.859370 6.850986 5.739701 4.306525 4.336738 4.682958 3.370634 6.035004 6.257779 7.049134 5.616627 0.000000 3.358508 2.642171 1.096641 1.798771 2.082634 3.897661 4.176682 1.798274 4.169651 5.335963 4.075550 4.122374 5.938393 6.317877 7.406511 5.847873 4.597737 4.100210 4.802983 4.179311 6.911473 7.012130 7.901301 6.887262 2.540332 0.000000 2.495641 3.470485 4.901413 5.212350 3.540316 2.425332 1.450508 5.219037 3.265788 2.918475 4.124102 4.061544 4.167795 3.457088 3.999654 3.314660 4.214210 4.163037 5.281816 3.712557 4.904470 5.822714 5.356096 4.533751 4.475771 5.615200 0.000000 2.962691 3.970300 5.304224 5.736311 4.005134 2.974477 2.091422 5.414799 3.549122 3.101711 4.609215 4.065094 3.319582 2.519592 2.953808 2.617750 3.680334 3.777286 4.751892 3.351419 3.978229 4.967547 4.321041 3.679452 4.946860 6.040805 1.102080 0.000000 2.693275 4.137009 5.150168 5.244343 3.924499 3.257081 2.081494 5.465672 2.973720 2.335918 3.691328 3.942102 4.791387 3.856345 4.312163 3.466468 4.884152 4.625906 5.975667 4.537993 5.674042 6.619166 6.025236 5.434751 5.186017 5.979337 1.095105 1.790447 0.000000 3.315485 3.737268 5.562841 5.890843 4.138478 2.506223 2.066428 6.007951 4.265675 3.946400 5.005076 5.107490 4.898513 4.297972 4.734578 4.319513 4.952869 5.050878 5.966881 4.284924 5.397408 6.310262 5.839690 4.820903 4.606363 6.139360 1.095265 1.810214 1.803137 0.000000 C7H18BN4(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 0 150.91269999999997 AuxInfo=1/0/N:3,27,2,1,9,6,5,7;14,17,21,13/E:;(2,3)/CRV:3.3,4.3,5.4,6.2;1.3/rA:30nC3C3CHNN2NHB4HHHNC3HHCHHHCHHHHHCHHH/rB:;;s3;s1s2s3;s2;s1s6;s3;s1;s9;s9;s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s2;s3;s7;s27;s27;s27;/rC:1.374,.3607,.5362;1.7806,-.3837,-1.4989;2.5387,-1.8293,.4276;3.3346,-1.5185,1.1161;1.9298,-.6595,-.1701;1.1705,.7471,-1.6737;.9349,1.1936,-.4165;1.7869,-2.3871,1.0017;1.2977,.4411,2.1266;.7495,1.4746,2.4824;2.4549,.349,2.5415;.665,-.558,2.4859;-2.637,-.5622,.2764;-2.4102,.5694,1.0354;-3.2855,1.1855,1.2575;-1.6051,.5124,1.7731;-1.5097,-1.4041,-.0347;-.8362,-1.4514,.8328;-1.8499,-2.4247,-.2711;-.9349,-1.026,-.9064;-3.6693,-.5153,-.7278;-3.9684,-1.536,-1.0121;-4.5549,.0014,-.3307;-3.3445,.0164,-1.6459;2.1349,-1.0309,-2.2982;2.952,-2.4634,-.3659;.2141,2.4369,-.2203;-.8548,2.2173,-.0661;.6094,2.9398,.6686;.3623,3.0525,-1.114; 1.1935642 0.5724488 0.5379125 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= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -520.816417815478 -520.816417815 1 0.7536 5.149920472225e+02 -2.694137206660e+03 9.137125985594e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572711170 LenY= 1572637829 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. 0.7536 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= 2.11D-14 1.08D-09 XBig12= 1.04D+02 2.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.11D-14 1.08D-09 XBig12= 1.06D+01 5.89D-01. 90 vectors produced by pass 2 Test12= 2.11D-14 1.08D-09 XBig12= 2.96D-01 1.10D-01. 90 vectors produced by pass 3 Test12= 2.11D-14 1.08D-09 XBig12= 3.02D-03 6.32D-03. 90 vectors produced by pass 4 Test12= 2.11D-14 1.08D-09 XBig12= 2.77D-05 6.60D-04. 90 vectors produced by pass 5 Test12= 2.11D-14 1.08D-09 XBig12= 2.44D-07 6.02D-05. 90 vectors produced by pass 6 Test12= 2.11D-14 1.08D-09 XBig12= 1.75D-09 3.38D-06. 38 vectors produced by pass 7 Test12= 2.11D-14 1.08D-09 XBig12= 1.18D-11 2.54D-07. 3 vectors produced by pass 8 Test12= 2.11D-14 1.08D-09 XBig12= 9.74D-14 2.41D-08. 3 vectors produced by pass 9 Test12= 2.11D-14 1.08D-09 XBig12= 9.67D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 674 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.18 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -520.8164178 0.753634 0. 0.750009 2.331E-9 4.483E-6 0.258068 0.2739837 -520.5424341 -520.5414899 -520.6029047 8.4283642,1.567652,-9.9960161,5.1942771,1.1825765,-4.6083091 C01 [X(C7H18B1N4)] -0.8580795 -1.039672 -1.7525059 0.4004929 0.0130496 -0.1208827 0.0181694 0.3765568 0.2131345 -0.0698353 0.2166556 0.5257752 0.2560468 -0.0099939 -0.1123804 -0.1214138 0.1590492 0.1462892 -0.2649361 0.137773 0.3121696 0.5144895 0.0727231 -0.079387 0.0168709 0.1416189 -0.0050601 -0.1178446 -0.0231723 0.1348601 0.0270065 0.0293344 -0.0171995 0.01497 0.088874 0.0379508 0.0575247 0.0505242 0.0129808 -0.5910966 -0.1710573 -0.0375272 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0.000002581 -0.000001493 0.000009318 0.000001428 -0.000004479 -0.000002424 0.000000617 0.000004408 0.000003834 -0.000000962 -0.000000652 0.000000161 -0.000000400 0.000000351 0.000000170 -0.000001729 -0.000003178 -0.000000817 -0.000002531 -0.000002302 0.000001414 0.000000722 0.000001113 0.000000911 0.000000996 -0.000000150 0.000000377 0.000001092 0.000001155 -0.000000613 0.000000115 -0.000001139 -0.000000348 -0.000000587 -0.000001623 0.000000881 -0.000000921 -0.000001030 -0.000007604 0.000000555 0.000003107 0.000003924 -0.000005376 0.000004452 0.000001892 -0.000000467 0.000000012 -0.000000587 150.91269999999997 AuxInfo=1/0/N:3,27,2,1,9,6,5,7;14,17,21,13/E:;(2,3)/CRV:3.3,4.3,5.4,6.2;1.3/rA:30nC3C3CHNN2NHB4HHHNC3HHCHHHCHHHHHCHHH/rB:;;s3;s1s2s3;s2;s1s6;s3;s1;s9;s9;s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s2;s3;s7;s27;s27;s27;/rC:-.8021,-.3732,1.3258;-1.4137,-1.6736,-.3462;-3.2174,-.9446,1.2633;-3.2375,-1.2742,2.3098;-1.8615,-1.0103,.7598;-.1393,-1.4983,-.5097;.2211,-.7049,.5276;-3.579,.0915,1.2229;-.8721,.5465,2.6262;.2349,.9824,2.9088;-1.3541,-.1469,3.5244;-1.6648,1.4553,2.3556;-.4331,2.9232,-1.1249;.4891,2.9319,-.0964;1.3141,3.6425,-.1934;.1125,2.6948,.9024;-1.5389,2.0039,-1.0329;-1.88,1.9429,.0103;-2.3771,2.3522,-1.6567;-1.2622,.9836,-1.3729;.031,3.2004,-2.4605;-.8147,3.4892,-3.1035;.7464,4.0351,-2.4428;.5339,2.3271,-2.925;-2.0489,-2.2722,-.9955;-3.8587,-1.5905,.6516;1.5961,-.2582,.6448;1.6956,.7378,.1836;1.858,-.1904,1.706;2.2293,-.9912,.1337; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C7H18BN4)] 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 0 150.91269999999997 AuxInfo=1/0/N:3,27,2,1,9,6,5,7;14,17,21,13/E:;(2,3)/CRV:3.3,4.3,5.4,6.2;1.3/rA:30nC3C3CHNN2NHB4HHHNC3HHCHHHCHHHHHCHHH/rB:;;s3;s1s2s3;s2;s1s6;s3;s1;s9;s9;s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s2;s3;s7;s27;s27;s27;/rC:-.8021,-.3732,1.3258;-1.4137,-1.6736,-.3462;-3.2174,-.9446,1.2633;-3.2375,-1.2742,2.3098;-1.8615,-1.0103,.7598;-.1393,-1.4983,-.5097;.2211,-.7049,.5276;-3.579,.0915,1.2229;-.8721,.5465,2.6262;.2349,.9824,2.9088;-1.3541,-.1469,3.5244;-1.6648,1.4553,2.3556;-.4331,2.9232,-1.1249;.4891,2.9319,-.0964;1.3141,3.6425,-.1934;.1125,2.6948,.9024;-1.5389,2.0039,-1.0329;-1.88,1.9429,.0103;-2.3771,2.3522,-1.6567;-1.2622,.9836,-1.3729;.031,3.2004,-2.4605;-.8147,3.4892,-3.1035;.7464,4.0351,-2.4428;.5339,2.3271,-2.925;-2.0489,-2.2722,-.9955;-3.8587,-1.5905,.6516;1.5961,-.2582,.6448;1.6956,.7378,.1836;1.858,-.1904,1.706;2.2293,-.9912,.1337; chk=1tay_TMA_add2.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 12 12 1 14 14 14 1 11 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 2 1 3 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_TMA_add2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 624 A 624 918 702 47 46 744.6393524914 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 -0.0232094284 0.000000 2.204723 0.000000 2.482815 2.525013 0.000000 2.776974 3.246654 1.097320 0.000000 1.359640 1.365222 1.447906 2.089429 0.000000 2.252604 1.296749 3.595179 4.195155 2.194501 0.000000 1.339411 2.091495 3.524507 3.932237 2.117617 1.354727 0.000000 2.817429 3.204153 1.098182 1.778501 2.092458 4.166693 3.944430 0.000000 1.594309 3.749353 3.095417 3.001732 2.624136 3.814728 2.676794 3.082823 0.000000 2.327830 4.513011 4.282467 4.184318 3.603310 4.240265 2.918434 4.264037 1.222803 0.000000 2.278133 4.161289 3.036576 2.508643 2.940406 4.424500 3.431255 3.209982 1.232859 2.044273 0.000000 2.268942 4.141617 3.059984 3.150510 2.943552 4.388715 3.400673 2.609068 1.235924 2.034364 2.007413 0.000000 4.124056 4.764275 5.330682 6.105714 4.589630 4.473734 4.040013 4.840169 4.462249 4.525904 5.647058 3.973049 0.000000 3.822731 4.989355 5.533071 6.112997 4.668983 4.493586 3.699678 5.134005 3.867210 3.591205 5.097693 3.582128 1.381409 0.000000 4.786596 5.977013 6.610474 7.152393 5.713254 5.351612 4.540291 6.209488 4.723802 4.226670 5.941422 4.489381 2.106574 1.093122 0.000000 3.229229 4.792804 4.946137 5.381097 4.200553 4.431593 3.421972 4.528505 2.925023 2.640638 4.135304 2.608984 2.111826 1.093454 1.882194 0.000000 3.428797 3.743130 4.096849 4.980459 3.521821 3.807591 3.587489 3.592789 3.994692 4.441527 5.042724 3.434919 1.440938 2.418875 3.395453 2.636294 0.000000 2.873440 3.663866 3.420043 4.180919 3.046903 3.891359 3.419539 2.790090 3.131864 3.714422 4.122196 2.405038 2.084039 2.569488 3.623860 2.309001 1.099324 0.000000 4.336315 4.341982 4.483521 5.442804 4.172755 4.598921 4.568131 3.853225 4.885561 5.435364 5.842576 4.172534 2.094775 3.314486 4.175046 3.586766 1.101420 1.787060 0.000000 3.055395 2.852638 3.806668 4.749931 2.980461 2.857579 2.943306 3.591885 4.041795 4.535938 5.026939 3.779718 2.123944 2.914220 3.885668 3.161538 1.110476 1.793176 1.787959 0.000000 5.272592 5.505720 6.449866 7.311711 5.628665 5.090388 4.920977 6.022049 5.808006 5.812987 6.995838 5.395884 1.440895 2.422986 2.642222 3.401687 2.436021 3.367261 2.676721 2.787404 0.000000 5.876731 5.883462 6.670883 7.606776 6.022106 5.662016 5.643368 6.156534 6.441379 6.597992 7.578942 5.887296 2.093039 3.324598 3.608845 4.187846 2.649080 3.636146 2.413916 3.077832 1.100962 0.000000 6.002757 6.453754 7.365152 8.163805 6.520283 5.927890 5.618460 6.906424 6.362746 6.182323 7.583459 5.957653 2.089156 2.605567 2.352939 3.659087 3.366913 4.158525 3.634078 3.806724 1.099458 1.780886 0.000000 5.210058 5.142759 6.505233 7.388855 5.518438 4.573821 4.605508 6.254454 5.996842 5.994205 7.160930 5.786004 2.128543 2.892842 3.130554 3.867991 2.824958 3.819734 3.175384 2.727581 1.109598 1.789125 1.787467 0.000000 3.247916 1.087793 2.868822 3.651577 2.169893 2.116953 3.150996 3.584635 4.737769 5.572354 5.042712 5.027059 5.442372 5.859370 6.850986 5.739701 4.306525 4.336738 4.682958 3.370634 6.035004 6.257779 7.049134 5.616627 0.000000 3.358508 2.642171 1.096641 1.798771 2.082634 3.897661 4.176682 1.798274 4.169651 5.335963 4.075550 4.122374 5.938393 6.317877 7.406511 5.847873 4.597737 4.100210 4.802983 4.179311 6.911473 7.012130 7.901301 6.887262 2.540332 0.000000 2.495641 3.470485 4.901413 5.212350 3.540316 2.425332 1.450508 5.219037 3.265788 2.918475 4.124102 4.061544 4.167795 3.457088 3.999654 3.314660 4.214210 4.163037 5.281816 3.712557 4.904470 5.822714 5.356096 4.533751 4.475771 5.615200 0.000000 2.962691 3.970300 5.304224 5.736311 4.005134 2.974477 2.091422 5.414799 3.549122 3.101711 4.609215 4.065094 3.319582 2.519592 2.953808 2.617750 3.680334 3.777286 4.751892 3.351419 3.978229 4.967547 4.321041 3.679452 4.946860 6.040805 1.102080 0.000000 2.693275 4.137009 5.150168 5.244343 3.924499 3.257081 2.081494 5.465672 2.973720 2.335918 3.691328 3.942102 4.791387 3.856345 4.312163 3.466468 4.884152 4.625906 5.975667 4.537993 5.674042 6.619166 6.025236 5.434751 5.186017 5.979337 1.095105 1.790447 0.000000 3.315485 3.737268 5.562841 5.890843 4.138478 2.506223 2.066428 6.007951 4.265675 3.946400 5.005076 5.107490 4.898513 4.297972 4.734578 4.319513 4.952869 5.050878 5.966881 4.284924 5.397408 6.310262 5.839690 4.820903 4.606363 6.139360 1.095265 1.810214 1.803137 0.000000 C7H18BN4(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 0 150.91269999999997 AuxInfo=1/0/N:3,27,2,1,9,6,5,7;14,17,21,13/E:;(2,3)/CRV:3.3,4.3,5.4,6.2;1.3/rA:30nC3C3CHNN2NHB4HHHNC3HHCHHHCHHHHHCHHH/rB:;;s3;s1s2s3;s2;s1s6;s3;s1;s9;s9;s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s2;s3;s7;s27;s27;s27;/rC:1.374,.3607,.5362;1.7806,-.3837,-1.4989;2.5387,-1.8293,.4276;3.3346,-1.5185,1.1161;1.9298,-.6595,-.1701;1.1705,.7471,-1.6737;.9349,1.1936,-.4165;1.7869,-2.3871,1.0017;1.2977,.4411,2.1266;.7495,1.4746,2.4824;2.4549,.349,2.5415;.665,-.558,2.4859;-2.637,-.5622,.2764;-2.4102,.5694,1.0354;-3.2855,1.1855,1.2575;-1.6051,.5124,1.7731;-1.5097,-1.4041,-.0347;-.8362,-1.4514,.8328;-1.8499,-2.4247,-.2711;-.9349,-1.026,-.9064;-3.6693,-.5153,-.7278;-3.9684,-1.536,-1.0121;-4.5549,.0014,-.3307;-3.3445,.0164,-1.6459;2.1349,-1.0309,-2.2982;2.952,-2.4634,-.3659;.2141,2.4369,-.2203;-.8548,2.2173,-.0661;.6094,2.9398,.6686;.3623,3.0525,-1.114; 1.1935642 0.5724488 0.5379125 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= 700 700 700 700 700 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -521.112142920046 -521.246381465561 -0.134238545515 -521.385782451078 -0.139400985517 -521.386017779420 -0.000235328342 -521.386071883517 -0.000054104097 -521.386080615844 -0.000008732327 -521.386081128172 -0.000000512328 -521.386081278595 -0.000000150422 -521.386081318377 -0.000000039782 -521.386081330913 -0.000000012536 -521.386081333133 -0.000000002221 -521.386081333563 -0.000000000429 -521.386081333657 -0.000000000094 -521.386081333656 0.000000000001 -521.386081334 14 0.7546 5.184054198306e+02 -2.698637636030e+03 9.142299918031e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571863106 LenY= 1571369600 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. 0.7546 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 C C H N N N H B H H H N C H H C H H H C H H H H H C H H H 13 13 13 1 14 14 14 1 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 1 1 13 1 1 1 0.00069 -0.00001 -0.00004 0.00003 0.00020 0.00149 -0.00103 0.00002 -0.00020 -0.00003 0.00001 -0.00009 0.04090 0.08250 -0.00574 -0.00622 0.00062 0.00114 0.00072 0.00556 0.00150 0.00046 0.00143 0.00569 0.00001 -0.00000 0.01891 -0.00133 -0.00029 0.00002 0.77146 -0.01253 -0.04510 0.13911 0.06448 0.48159 -0.33440 0.09397 -0.28027 -0.14893 0.04721 -0.41010 13.21343 92.74619 -25.67295 -27.80841 0.69794 5.09536 3.20079 24.86128 1.69045 2.06443 6.39175 25.42029 0.03011 -0.00192 21.25979 -5.95862 -1.30338 0.10577 0.27528 -0.00447 -0.01609 0.04964 0.02301 0.17184 -0.11932 0.03353 -0.10001 -0.05314 0.01685 -0.14633 4.71488 33.09415 -9.16075 -9.92273 0.24904 1.81815 1.14212 8.87112 0.60319 0.73664 2.28073 9.07059 0.01074 -0.00068 7.58602 -2.12619 -0.46508 0.03774 0.25733 -0.00418 -0.01505 0.04640 0.02151 0.16064 -0.11154 0.03134 -0.09349 -0.04968 0.01575 -0.13679 4.40753 30.93680 -8.56357 -9.27589 0.23281 1.69963 1.06767 8.29283 0.56387 0.68862 2.13206 8.47930 0.01004 -0.00064 7.09150 -1.98758 -0.43476 0.03528 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 0.005648 0.001802 0.001247 0.001020 0.004517 0.001477 0.004297 0.001093 0.003061 0.002915 0.001565 0.002771 -0.131722 -0.172659 0.021669 0.023923 0.003554 0.004247 -0.003907 0.001856 0.008426 0.000490 0.009147 -0.003113 0.000796 0.000757 0.028553 0.011832 0.002390 0.000442 -0.002066 -0.001009 -0.000378 -0.000406 -0.001663 -0.001447 -0.002197 -0.000073 -0.001884 -0.002313 -0.000981 -0.001878 0.094607 0.031493 0.003906 -0.037094 0.008303 0.002845 0.007975 -0.000879 -0.006561 -0.001998 -0.005697 -0.004695 -0.000663 -0.000167 -0.012481 -0.000656 -0.000602 -0.000395 -0.003582 -0.000793 -0.000869 -0.000614 -0.002854 -0.000030 -0.002100 -0.001019 -0.001176 -0.000602 -0.000584 -0.000893 0.037116 0.141166 -0.025575 0.013171 -0.011857 -0.007092 -0.004068 -0.000977 -0.001865 0.001508 -0.003450 0.007809 -0.000132 -0.000590 -0.016072 -0.011176 -0.001788 -0.000048 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 0.000984 -0.000149 -0.000972 -0.000594 0.000960 -0.000012 0.001292 -0.001403 -0.000251 0.001446 -0.000100 -0.001713 0.319184 0.335257 -0.038070 0.012814 -0.013943 -0.009221 -0.005559 -0.005175 0.002779 0.005696 0.000577 0.000292 -0.000504 -0.000752 0.014624 0.018952 0.004529 0.002707 0.000250 -0.001474 -0.000044 0.000166 0.000066 -0.002397 -0.002814 0.000202 0.002145 0.003114 0.000997 0.002783 -0.297927 -0.374657 -0.028943 0.035604 -0.000868 0.001188 -0.002338 -0.005837 0.017174 0.006572 0.007759 0.007260 -0.001080 -0.000234 -0.008352 -0.011540 0.000770 -0.002041 0.000313 0.000344 0.000008 -0.000066 0.000561 -0.000045 -0.000488 -0.000159 -0.000369 0.000690 -0.000076 -0.001042 -0.417417 -0.510483 -0.013419 -0.022915 0.006727 -0.000995 0.004375 0.005830 0.005804 0.005098 0.000027 0.001506 0.000380 0.000129 -0.002901 -0.009258 0.001173 -0.003171 -0.0062 -0.1907 0.9816 -0.1291 0.9736 0.1883 0.9916 0.1256 0.0307 -0.0036 -0.0021 0.0058 -0.489 -0.287 0.776 -0.174 -0.102 0.277 -0.163 -0.096 0.259 1 C 13 0.3476 -0.4186 0.839 0.2405 0.9047 0.3517 0.9063 -0.0796 -0.4152 -0.0016 -9.0E-4 0.0025 -0.211 -0.123 0.334 -0.075 -0.044 0.119 -0.07 -0.041 0.111 2 C 13 0.129 0.2381 0.9626 0.4035 0.8742 -0.2703 0.9059 -0.4233 -0.0167 -9.0E-4 -8.0E-4 0.0017 -0.117 -0.111 0.228 -0.042 -0.04 0.081 -0.039 -0.037 0.076 3 C 13 0.0577 0.415 0.908 0.3474 0.8443 -0.4079 0.9359 -0.339 0.0955 -6.0E-4 -6.0E-4 0.0013 -0.338 -0.33 0.668 -0.121 -0.118 0.238 -0.113 -0.11 0.223 4 H 1 0.0412 -0.3898 0.92 -0.1473 0.9083 0.3915 0.9882 0.1517 0.0201 -0.0031 -0.0016 0.0047 -0.119 -0.061 0.18 -0.043 -0.022 0.064 -0.04 -0.02 0.06 5 N 14 0.5867 0.1247 0.8001 -0.0766 0.9922 -0.0984 0.8062 0.0035 -0.5917 -0.0018 -0.0014 0.0032 -0.069 -0.056 0.125 -0.025 -0.02 0.045 -0.023 -0.019 0.042 6 N 14 0.353 2.0E-4 0.9356 -0.1631 0.9847 0.0613 0.9213 0.1743 -0.3476 -0.0032 -0.0024 0.0056 -0.122 -0.094 0.216 -0.044 -0.034 0.077 -0.041 -0.031 0.072 7 N 14 0.184 0.4094 0.8936 0.5288 0.7251 -0.4411 0.8286 -0.5537 0.0831 -0.0011 -0.001 0.0021 -0.561 -0.533 1.094 -0.2 -0.19 0.39 -0.187 -0.178 0.365 8 H 1 -0.2809 0.5818 0.7632 0.2738 0.8108 -0.5173 0.9198 -0.0637 0.3871 -0.0022 -0.0017 0.004 -0.385 -0.297 0.682 -0.137 -0.106 0.243 -0.128 -0.099 0.227 9 B 11 -0.3689 0.8948 0.2515 -0.3849 -0.3934 0.835 0.846 0.2112 0.4895 -0.0027 -0.0024 0.0051 -1.449 -1.26 2.709 -0.517 -0.45 0.967 -0.483 -0.42 0.904 10 H 1 -0.2099 0.7568 0.6191 -0.3018 -0.6524 0.6952 0.93 -0.0409 0.3653 -0.001 -9.0E-4 0.002 -0.542 -0.505 1.046 -0.193 -0.18 0.373 -0.181 -0.168 0.349 11 H 1 -0.0605 0.7943 0.6045 -0.5362 -0.5367 0.6515 0.8419 -0.2847 0.4584 -0.0025 -0.0023 0.0049 -1.356 -1.24 2.596 -0.484 -0.443 0.926 -0.452 -0.414 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-06-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-521.3860813 S2=0.754563 S2-1=0. S2A=0.750013 RMSD=5.636e-09 Dipole=-0.8479834,-1.0264696,-1.7041967 Quadrupole=8.3805364,1.4621307,-9.8426672,5.19926,1.3140433,-4.5424421 PG=C01 [X(C7H18B1N4)] 0 -0.8020839277 -0.3731575844 1.3257713647 0 -1.4136586022 -1.6735961139 -0.3462456897 0 -3.2174253947 -0.9446442669 1.2633328604 0 -3.2375393673 -1.2741551296 2.3098172337 0 -1.8614878212 -1.0103012391 0.7597920277 0 -0.1392562853 -1.498275739 -0.5097102529 0 0.2210834346 -0.7048899989 0.5275837842 0 -3.5790259776 0.0915087119 1.2228886739 0 -0.8720883884 0.5465452195 2.6261813687 0 0.2349034745 0.9823611166 2.9088119428 0 -1.3541126698 -0.146858571 3.5243939276 0 -1.66479328 1.4553303433 2.3555582407 0 -0.4331226303 2.9232070706 -1.1248790409 0 0.4890811141 2.9319255625 -0.0964073537 0 1.3140593109 3.642500722 -0.1934155523 0 0.1125488901 2.6947605837 0.9024009716 0 -1.538870499 2.0038752167 -1.0329384158 0 -1.8800460949 1.942928999 0.010324398 0 -2.3771474713 2.3522235846 -1.656694525 0 -1.2622227043 0.9835679684 -1.3729331739 0 0.031033213 3.2003868631 -2.4605098321 0 -0.8147251891 3.4891560744 -3.1034885164 0 0.7463653665 4.0351298552 -2.4428348604 0 0.5338561777 2.327079374 -2.9249567004 0 -2.0488603417 -2.2721815272 -0.9954815782 0 -3.8587393236 -1.5905158932 0.6516241255 0 1.5960961779 -0.2581522845 0.6447937979 0 1.6956426233 0.7378029307 0.1835513063 0 1.857950556 -0.1904165601 1.7059722196 0 2.2293103396 -0.9912390985 0.1336872583