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 FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 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;-.37,1.8246,1.4989;.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_TS.log chk=1tay_TMA_TS.chk Mem=24000MB NProc=16 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 1.3448 1.2167 1.2241 1.6817 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 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 30 101.4256 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 98.3339 116.7841 110.461 106.1182 106.7347 116.1921 117.3568 118.2737 114.4724 109.886 101.2289 98.1621 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 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 -1 -2 179.9068 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7573 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 -92.9451 154.2092 18.4788 76.2273 -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 67.9743 -178.7402 -41.5605 -75.9153 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 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 270 A 258 A 426 270 757.2715910028 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. saddle point Step number 19 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03866 0.00024 0.00071 0.00147 0.00309 0.00394 0.00624 0.00713 0.00847 0.00957 0.01274 0.01440 0.01960 0.02237 0.02934 0.02967 0.03186 0.03595 0.03994 0.04716 0.05355 0.05411 0.05603 0.06020 0.06050 0.06076 0.06089 0.06102 0.06143 0.06162 0.06197 0.08094 0.09016 0.11474 0.11576 0.11817 0.12737 0.12944 0.13329 0.13805 0.14001 0.16082 0.16205 0.16870 0.17081 0.17356 0.17891 0.18026 0.18875 0.19508 0.19860 0.20386 0.21998 0.22112 0.22669 0.23581 0.24666 0.29501 0.31128 0.32116 0.32586 0.33854 0.33937 0.34597 0.34748 0.35520 0.35583 0.35876 0.39194 0.39692 0.40092 0.40648 0.40947 0.40976 0.41066 0.41108 0.41397 0.41775 0.42826 0.45098 0.47856 0.50816 0.59133 0.66112 1.231337948e-11 0.00000000e+00 Linear search 1 2 0.00016414 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 2.59012 2.55916 2.93028 2.58588 2.44615 2.05602 2.07615 2.73123 2.07544 2.07341 2.56683 2.72738 2.55578 2.30739 2.30896 3.13789 2.63657 2.71973 2.72336 2.06950 2.06974 2.07842 2.08136 2.10018 2.08143 2.07819 2.09791 2.07621 2.07685 2.06980 1.79353 2.23395 2.24414 1.94713 2.15890 2.17715 1.92292 1.88925 1.91527 1.92015 1.90288 1.91337 1.88468 2.17392 2.22452 1.81710 1.98233 2.19186 2.10898 1.71983 1.98233 1.98073 1.84922 1.85879 2.03364 2.03969 2.04370 1.99240 1.92244 1.74694 1.74954 1.99997 1.99989 2.00603 1.92106 1.92395 1.96651 1.88635 1.88493 1.87865 1.92266 1.91877 1.96995 1.88471 1.87824 1.88703 1.92147 1.92552 1.87767 1.89275 1.92344 1.92323 3.18231 3.17946 -0.00451 3.12529 2.98389 -0.16950 0.00414 -3.13178 -2.98300 0.16426 -1.48953 2.84517 0.46934 1.46051 -0.48798 -2.86380 0.00367 -3.12568 -3.14049 0.01333 -0.00105 -3.14004 -1.07415 2.05332 1.00744 -2.14828 3.10622 -0.04950 -0.00205 3.13417 -1.00239 1.08599 -3.09874 2.14526 -2.04955 0.04891 0.06304 -2.04765 2.18494 2.11794 0.00725 -2.04334 -2.00224 2.17026 0.11967 1.22456 -3.10540 -0.73185 -1.23211 0.72111 3.09467 0.76639 2.84561 -1.33859 -3.04042 -0.96120 1.13779 -2.82645 -0.75148 1.35687 0.98197 3.05694 -1.11790 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00004 -0.00008 -0.00005 0.00004 -0.00010 0.00036 0.00037 0.00036 0.00051 0.00052 0.00051 -0.00008 -0.00010 -0.00011 -0.00010 -0.00011 -0.00012 -0.00008 -0.00010 -0.00011 0.00003 0.00005 0.00006 -0.00003 -0.00001 0.00000 -0.00005 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00010 0.00010 0.00010 0.00005 0.00005 0.00005 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00003 0.00003 -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 -0.00002 0.00002 -0.00001 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2.03970 2.04372 1.99242 1.92242 1.74697 1.74953 1.99997 1.99989 2.00603 1.92106 1.92395 1.96651 1.88635 1.88493 1.87865 1.92266 1.91877 1.96995 1.88471 1.87823 1.88702 1.92145 1.92554 1.87766 1.89276 1.92345 1.92322 3.18228 3.17941 -0.00447 3.12535 2.98399 -0.16937 0.00410 -3.13168 -2.98312 0.16429 -1.48952 2.84515 0.46936 1.46060 -0.48791 -2.86370 0.00366 -3.12572 -3.14049 0.01331 -0.00106 -3.14007 -1.07422 2.05327 1.00737 -2.14832 3.10614 -0.04955 -0.00201 3.13408 -1.00203 1.08636 -3.09837 2.14577 -2.04903 0.04942 0.06295 -2.04775 2.18483 2.11784 0.00714 -2.04347 -2.00232 2.17016 0.11955 1.22459 -3.10535 -0.73179 -1.23214 0.72110 3.09467 0.76634 2.84556 -1.33863 -3.04041 -0.96119 1.13780 -2.82635 -0.75138 1.35697 0.98201 3.05698 -1.11785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000993 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.391801e-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 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 1.3706 1.3542 1.5506 1.3684 1.2944 1.088 1.0987 1.4453 1.0983 1.0972 1.3583 1.4433 1.3525 1.221 1.2218 1.6605 1.3952 1.4392 1.4411 1.0951 1.0953 1.0999 1.1014 1.1114 1.1014 1.0997 1.1102 1.0987 1.099 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 30 102.7615 127.9959 128.5798 111.5624 123.6961 124.7414 110.1752 108.2462 109.7367 110.0163 109.0271 109.6278 107.984 124.5567 127.4554 104.1121 113.5793 125.5841 120.8358 98.5391 113.5792 113.4878 105.9526 106.5009 116.5193 116.8656 117.0954 114.1563 110.148 100.0922 100.2412 114.5896 114.5855 114.9373 110.0688 110.2344 112.6726 108.0799 107.9985 107.6386 110.1602 109.9375 112.8697 107.986 107.615 108.1186 110.0919 110.3242 107.5826 108.4468 110.2048 110.193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 -1 182.333 -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 -0.2583 179.0662 170.9641 -9.7115 0.2374 -179.4377 -170.9135 9.4114 -85.3438 163.0161 26.8914 83.681 -27.959 -164.0838 0.2106 -179.0886 -179.9369 0.764 -0.0601 -179.9108 -61.5441 117.6464 57.7219 -123.0875 177.9732 -2.8363 -0.1173 179.575 -57.4325 62.2229 -177.5445 122.9143 -117.4303 2.8023 3.6118 -117.3217 125.1878 121.3491 0.4155 -117.0749 -114.7196 124.3468 6.8563 70.1622 -177.9266 -41.9318 -70.5947 41.3165 177.3112 43.9109 163.0414 -76.6953 -174.2033 -55.0728 65.1905 -161.9437 -43.0566 77.7428 56.2625 175.1495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0241334074 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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2.526500 0.000000 2.488309 3.471177 4.901074 5.227759 3.540738 2.436745 1.443265 5.223304 3.167350 3.530261 2.910375 4.315249 4.582771 4.532247 4.487997 5.457390 5.223679 6.047037 5.811363 4.716664 3.844319 4.622360 3.858194 2.918438 4.478918 5.612292 0.000000 2.803507 4.088184 5.229874 5.621594 3.971364 3.172960 2.092743 5.327523 3.065836 3.072189 2.705895 4.285517 3.947936 3.804096 3.576695 4.793537 4.843829 5.641374 5.455534 4.560621 3.196327 4.071186 2.981784 2.503024 5.112213 6.015010 1.098684 0.000000 2.836382 4.071053 5.240313 5.343270 3.980123 3.144266 2.095881 5.628354 3.241943 3.920479 2.682670 4.284078 5.411430 5.129875 5.011256 5.966842 6.064377 6.789469 6.747889 5.518939 4.814876 5.661472 4.744219 3.945773 5.086325 6.025306 1.099020 1.783003 0.000000 3.341507 3.718880 5.581720 5.987104 4.151968 2.473979 2.058576 5.980778 4.220151 4.489927 4.003571 5.353132 5.136600 5.313133 5.253478 6.297235 5.736866 6.664785 6.152216 5.233972 4.152065 4.721768 4.159082 3.185714 4.581652 6.146641 1.095293 1.799447 1.799594 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:1.0847,-.0037,.7497;1.8862,-.5997,-1.228;1.2599,-2.4594,.3582;1.8919,-2.6707,1.2317;1.405,-1.0775,-.0395;1.8991,.6945,-1.2502;1.4084,1.0515,-.035;.2161,-2.6644,.6313;.3291,-.0058,2.1039;-.9365,.0152,1.6277;.4653,1.027,2.7408;.4484,-1.0504,2.7264;-2.572,.0258,-.2763;-2.5149,.0838,1.1165;-2.8138,1.0462,1.5452;-2.9231,-.7955,1.6263;-2.2335,-1.2316,-.8893;-2.7082,-2.0586,-.3412;-2.5957,-1.2582,-1.9291;-1.1379,-1.4172,-.9095;-2.1039,1.1801,-1.0011;-2.4845,1.1595,-2.0345;-2.4725,2.0987,-.5217;-.9964,1.2378,-1.052;2.2166,-1.2372,-2.0455;1.5558,-3.1052,-.478;1.2749,2.4415,.3296;.2328,2.663,.598;1.9133,2.6724,1.194;1.5784,3.0411,-.5353; 1.0806229 0.6971059 0.6030614 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 0.7621 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 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2258953546. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 2.11D-14 1.08D-09 XBig12= 1.76D-01 7.86D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.11D-14 1.08D-09 XBig12= 4.07D-02 4.55D-02. 87 vectors produced by pass 2 Test12= 2.11D-14 1.08D-09 XBig12= 1.40D-03 5.19D-03. 87 vectors produced by pass 3 Test12= 2.11D-14 1.08D-09 XBig12= 2.05D-05 7.16D-04. 87 vectors produced by pass 4 Test12= 2.11D-14 1.08D-09 XBig12= 2.51D-07 7.28D-05. 87 vectors produced by pass 5 Test12= 2.11D-14 1.08D-09 XBig12= 1.88D-09 3.61D-06. 87 vectors produced by pass 6 Test12= 2.11D-14 1.08D-09 XBig12= 1.50D-11 3.39D-07. 44 vectors produced by pass 7 Test12= 2.11D-14 1.08D-09 XBig12= 1.24D-13 2.45D-08. 4 vectors produced by pass 8 Test12= 2.11D-14 1.08D-09 XBig12= 9.34D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 657 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 144.305 -0.969 136.073 -12.074 -1.888 137.254 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 -0.00035 -0.00494 -0.00100 0.00079 0.01556 0.00640 0.02272 0.00111 0.07201 -0.02457 -0.00412 -0.00329 0.04469 0.25914 -0.00532 -0.00497 -0.00174 0.00074 0.00060 0.00405 -0.00312 0.00085 0.00051 0.00386 0.00015 0.00007 -0.00251 0.00129 0.00142 0.00003 -0.39451 -5.55632 -1.12639 3.50895 5.02660 2.06874 7.34220 4.94661 103.28655 -109.82195 -18.40871 -14.69098 14.44104 291.32792 -23.79151 -22.22571 -1.95400 3.30338 2.68768 18.11952 -3.50861 3.81180 2.28058 17.26356 0.68390 0.31994 -2.81984 5.77214 6.35376 0.11841 -0.14077 -1.98263 -0.40193 1.25208 1.79362 0.73818 2.61988 1.76507 36.85521 -39.18720 -6.56869 -5.24211 5.15292 103.95305 -8.48940 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1 1 1 1 1 6 1 1 1 -0.002855867 -0.006749794 -0.006851776 0.029206844 0.003736520 0.000295579 0.022361811 0.013741218 0.015676170 -0.003599677 -0.001583779 0.020157906 -0.026431187 -0.019454317 -0.021360784 0.019500371 0.008325817 0.007290060 0.000420124 0.003604436 0.005861291 -0.009195939 0.019361528 -0.001493002 0.002998705 0.002618474 -0.002378666 0.000227764 -0.002447194 0.001071663 0.002480455 -0.001069422 -0.000618218 0.000467642 -0.000060966 0.000467453 0.000160142 0.000266721 -0.003418527 0.000763919 0.001260806 0.001931569 -0.000106764 -0.000011196 0.000147384 -0.000011130 0.000320121 -0.000278999 0.000319729 -0.000480883 -0.000066485 0.000139591 0.000113974 -0.000019790 -0.000147670 -0.000045895 -0.000068205 -0.000114974 0.000230278 -0.000095484 -0.001360287 0.000833937 0.001127079 0.000277183 -0.000303341 -0.000077146 0.000114871 0.001046212 -0.000090734 -0.000932133 -0.000735087 -0.000382842 -0.009396755 -0.005904011 -0.006630974 -0.008235899 -0.012536846 -0.009095570 -0.031790164 -0.007344531 -0.003741455 0.003801594 0.019858727 -0.000163793 0.006448405 -0.006355269 0.018130311 0.004489295 -0.010236237 -0.015324016 0.031790164 0.009227978 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7624 0.7623 0.7624 0.7624 0.7624 0.7624 0.7624 0.7621 0.7623 0.7622 0.7625 0.7623 0.7624 0.7624 0.7624 0.7624 0.7624 open 1 1 1 -520.795899749836 -520.795902713096 -0.000002963260 -520.795902898633 -0.000000185536 -520.795902901832 -0.000000003199 -520.795902903109 -0.000000001277 -520.795902903174 -0.000000000065 -520.795902903214 -0.000000000040 -520.795902903219 -0.000000000005 -520.795902903226 -0.000000000007 -520.795902903219 0.000000000007 -520.795902903 10 0.7624 5.149814670728e+02 -2.718579351308e+03 9.262243949375e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145574090 LenY= 3145500749 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. 0.7624 (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 -0.00060 -0.00354 -0.00161 0.00118 0.01559 0.00357 0.02371 0.00105 0.07504 -0.02542 -0.00395 -0.00388 0.04411 0.26146 -0.00503 -0.00482 -0.00079 0.00071 0.00049 0.00371 -0.00123 0.00053 0.00066 0.00371 0.00002 0.00001 -0.00308 0.00147 0.00164 0.00003 -0.67044 -3.98479 -1.80470 5.29655 5.03570 1.15217 7.66150 4.67945 107.63810 -113.60699 -17.63484 -17.36529 14.25326 293.93145 -22.46701 -21.56694 -0.88726 3.17024 2.17118 16.58504 -1.38429 2.35999 2.94802 16.57246 0.07849 0.02738 -3.46112 6.56053 7.34662 0.14290 -0.23923 -1.42187 -0.64396 1.88994 1.79686 0.41112 2.73381 1.66975 38.40795 -40.53780 -6.29255 -6.19637 5.08592 104.88205 -8.01679 -7.69562 -0.31660 1.13122 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14 -0.2614 0.7731 0.578 -0.3717 -0.6332 0.6788 0.8908 -0.0374 0.4529 -0.0215 -0.0196 0.0411 -0.828 -0.756 1.584 -0.295 -0.27 0.565 -0.276 -0.252 0.528 6 N 14 -0.1923 0.8385 0.5099 -0.3327 -0.5445 0.7699 0.9232 -0.0216 0.3836 -0.0913 -0.0858 0.1771 -3.522 -3.31 6.832 -1.257 -1.181 2.438 -1.175 -1.104 2.279 7 N 14 0.0643 -0.1041 0.9925 0.953 0.3016 -0.0301 -0.2962 0.9477 0.1186 -0.0027 -0.0011 0.0039 -1.453 -0.604 2.057 -0.519 -0.215 0.734 -0.485 -0.201 0.686 8 H 1 0.0089 0.9999 0.0117 -0.3362 -0.008 0.9418 0.9418 -0.0124 0.3361 -0.0539 -0.0487 0.1025 -9.222 -8.333 17.554 -3.29 -2.973 6.264 -3.076 -2.78 5.855 9 B 11 0.0215 0.9986 0.0482 -0.2722 -0.0405 0.9614 0.962 -0.0338 0.2709 -0.0549 -0.0514 0.1062 -29.272 -27.401 56.674 -10.445 -9.777 20.223 -9.764 -9.14 18.904 10 H 1 -0.1461 -0.6553 0.7411 0.8829 -0.4244 -0.2012 0.4463 0.6249 0.6405 -0.0108 -0.0011 0.0119 -5.787 -0.573 6.36 -2.065 -0.204 2.269 -1.93 -0.191 2.122 11 H 1 -0.1363 0.6431 0.7536 0.8953 0.4056 -0.1842 -0.4241 0.6496 -0.631 -0.011 -9.0E-4 0.012 -5.876 -0.501 6.377 -2.097 -0.179 2.276 -1.96 -0.167 2.127 12 H 1 -0.2979 0.3442 0.8904 0.1449 0.9382 -0.3142 0.9435 -0.0354 0.3293 -0.1923 -0.1919 0.3842 -7.418 -7.401 14.818 -2.647 -2.641 5.287 -2.474 -2.469 4.943 13 N 14 -0.2319 0.0524 0.9713 0.0569 0.9976 -0.0402 0.9711 -0.046 0.2343 -0.3535 -0.3415 0.6949 -47.43 -45.825 93.255 -16.924 -16.352 33.276 -15.821 -15.286 31.107 14 C 13 -0.1784 -0.4354 0.8824 0.9059 0.2774 0.32 -0.3841 0.8564 0.3449 -0.0434 -0.0071 0.0505 -23.133 -3.794 26.927 -8.255 -1.354 9.608 -7.716 -1.265 8.982 15 H 1 -0.123 0.5296 0.8393 0.8704 -0.3486 0.3476 0.4767 0.7733 -0.4181 -0.0434 -0.0071 0.0505 -23.135 -3.807 26.941 -8.255 -1.358 9.613 -7.717 -1.27 8.987 16 H 1 0.9855 0.113 -0.1269 0.1694 -0.5969 0.7842 -0.0129 0.7943 0.6074 -0.01 -0.0052 0.0153 -1.348 -0.698 2.046 -0.481 -0.249 0.73 -0.45 -0.233 0.683 17 C 13 -0.5132 -0.2958 0.8057 0.8473 -0.3246 0.4205 0.1372 0.8984 0.4172 -0.0051 -0.0042 0.0092 -2.716 -2.217 4.932 -0.969 -0.791 1.76 -0.906 -0.739 1.645 18 H 1 0.1075 0.8143 -0.5703 0.9926 -0.1205 0.0151 0.0564 0.5677 0.8213 -0.0046 -0.0031 0.0077 -2.46 -1.659 4.119 -0.878 -0.592 1.47 -0.82 -0.553 1.374 19 H 1 0.1944 0.7585 -0.622 0.8791 0.1467 0.4536 -0.4353 0.6349 0.6383 -0.0052 -0.0024 0.0076 -2.776 -1.259 4.035 -0.99 -0.449 1.44 -0.926 -0.42 1.346 20 H 1 0.9474 -0.2808 -0.1534 0.3016 0.6234 0.7214 0.1069 0.7297 -0.6753 -0.0098 -0.005 0.0148 -1.314 -0.673 1.986 -0.469 -0.24 0.709 -0.438 -0.224 0.663 21 C 13 -0.057 0.8672 0.4947 0.9984 0.052 0.0239 0.005 -0.4953 0.8687 -0.0046 -0.003 0.0077 -2.463 -1.622 4.084 -0.879 -0.579 1.457 -0.821 -0.541 1.362 22 H 1 -0.4037 0.4408 0.8017 0.9141 0.2313 0.3331 -0.0387 0.8673 -0.4963 -0.0051 -0.004 0.0091 -2.731 -2.131 4.862 -0.974 -0.76 1.735 -0.911 -0.711 1.622 23 H 1 -0.1937 0.8473 0.4946 0.8303 -0.1269 0.5426 -0.5225 -0.5158 0.6789 -0.0055 -0.0017 0.0071 -2.909 -0.901 3.81 -1.038 -0.321 1.359 -0.97 -0.3 1.271 24 H 1 0.8121 0.0585 0.5806 0.1903 0.914 -0.3583 -0.5516 0.4015 0.7311 -0.0014 -7.0E-4 0.0022 -0.763 -0.399 1.163 -0.272 -0.142 0.415 -0.255 -0.133 0.388 25 H 1 -0.0926 -0.3578 0.9292 0.9229 0.3195 0.215 -0.3738 0.8775 0.3006 -0.0018 -0.0011 0.0029 -0.981 -0.586 1.567 -0.35 -0.209 0.559 -0.327 -0.195 0.523 26 H 1 0.4749 -0.005 0.88 0.839 -0.2993 -0.4544 0.2656 0.9542 -0.138 -0.0029 -7.0E-4 0.0037 -0.394 -0.1 0.494 -0.141 -0.036 0.176 -0.131 -0.033 0.165 27 C 13 0.1978 0.049 0.979 0.939 -0.2961 -0.1749 0.2813 0.9539 -0.1045 -0.003 -9.0E-4 0.0038 -1.576 -0.468 2.044 -0.562 -0.167 0.729 -0.526 -0.156 0.682 28 H 1 0.5023 -0.3726 0.7803 0.7359 -0.2895 -0.612 0.454 0.8817 0.1288 -0.0021 -0.0016 0.0037 -1.119 -0.855 1.975 -0.399 -0.305 0.705 -0.373 -0.285 0.659 29 H 1 PT12371.900S 2025-06-19T23:34:56.000 -14.53121 -14.52286 -14.48347 -14.44958 -10.38020 -10.35908 -10.35623 -10.34109 -10.32406 -10.32102 -10.30363 -6.76414 -1.19834 -1.05561 -1.02867 -0.96010 -0.86227 -0.80814 -0.80478 -0.79205 -0.72940 -0.72099 -0.66960 -0.64199 -0.60863 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1.36460 1.37430 1.39213 1.41599 1.49907 1.52394 1.53424 1.55525 1.56689 1.58081 1.58356 1.59562 1.60683 1.61287 1.62937 1.63223 1.64071 1.66110 1.67957 1.68670 1.73403 1.74386 1.76162 1.77743 1.79867 1.81007 1.81352 1.84727 1.84936 1.86428 1.87148 1.88720 1.89786 1.90012 1.90274 1.90921 1.92030 1.93276 1.94392 1.94812 1.96418 1.97260 1.99279 2.00690 2.03484 2.06108 2.06826 2.06980 2.08573 2.09261 2.09967 2.13661 2.16295 2.18442 2.18929 2.20217 2.21194 2.23631 2.26545 2.28832 2.31721 2.33085 2.36048 2.38360 2.39108 2.40499 2.42374 2.44011 2.45845 2.47674 2.48375 2.51361 2.51686 2.53735 2.57558 2.58944 2.60995 2.64024 2.64742 2.68921 2.69761 2.71986 2.72931 2.74617 2.75570 2.77712 2.79300 2.82579 2.85271 2.86940 2.89211 2.91718 2.92172 2.96566 2.98198 2.99714 2.99989 3.01557 3.02066 3.03347 3.04338 3.11736 3.17042 3.18728 3.19059 3.27513 3.28244 3.31685 3.42146 3.48284 3.57117 -14.52981 -14.52193 -14.48320 -14.44685 -10.38031 -10.35835 -10.35629 -10.34117 -10.32413 -10.32110 -10.29507 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1.07543 1.10500 1.11266 1.14060 1.15052 1.16739 1.20410 1.20727 1.21278 1.25044 1.26195 1.27048 1.27887 1.29143 1.32231 1.34646 1.36763 1.37982 1.39559 1.41695 1.50569 1.52689 1.53608 1.55683 1.56976 1.58236 1.58542 1.59658 1.60749 1.61345 1.62989 1.63259 1.64264 1.66211 1.68054 1.69185 1.73620 1.74571 1.76281 1.77802 1.80747 1.81332 1.81554 1.84813 1.85286 1.86590 1.87349 1.88823 1.89963 1.90180 1.90369 1.91054 1.92148 1.93423 1.94452 1.94893 1.96609 1.97554 1.99442 2.01014 2.04011 2.06400 2.07137 2.07307 2.08821 2.09537 2.10144 2.13904 2.16549 2.18521 2.19189 2.20414 2.21480 2.25000 2.27003 2.29319 2.31865 2.33299 2.37015 2.38690 2.39360 2.40640 2.43072 2.44189 2.45994 2.48043 2.48494 2.51409 2.52194 2.53870 2.57607 2.59173 2.61146 2.64383 2.65322 2.69013 2.70309 2.72364 2.73409 2.74820 2.75834 2.77863 2.79932 2.82747 2.85505 2.87138 2.89288 2.92414 2.92581 2.96824 2.98538 3.00010 3.01022 3.01643 3.02123 3.03462 3.04470 3.11901 3.17263 3.19272 3.19560 3.27636 3.28892 3.32290 3.42274 3.48335 3.57221 2-A. 3.61157892e-01 -6.42834972e-01 -1.51559758e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9180 -1.6339 -3.8523 4.2840 -76.8698 -63.5386 -87.8905 -3.6026 0.0759 3.5243 -0.7702 12.5611 -11.7909 -3.6026 0.0759 3.5243 14.1872 -0.8329 -54.2650 9.8046 -9.5521 -4.3829 -7.6870 -7.1691 -4.8604 8.1175 -1622.1392 -832.7324 -758.9458 -12.5853 -2.4579 -4.3901 2.7646 -16.0606 15.1739 -367.3889 -356.0626 -263.4968 17.5392 -0.1748 -16.5497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -520.7959029 0.762378 0. 0.750061 4.167E-9 9.285E-7 9.7528442,-1.25621,-8.4966342,2.4516149,-0.7317232,-2.2907341 C01 [X(C7H18B1N4)] -0.8635974 -0.663566 -1.2863077 -0.000001224 0.000001685 0.000001426 0.000001279 -0.000002479 -0.000000557 -0.000000266 0.000000988 0.000000383 -0.000000760 -0.000000939 -0.000000408 -0.000000105 -0.000000555 -0.000000745 0.000000634 -0.000001017 -0.000000447 0.000001158 0.000001387 -0.000002003 0.000000271 -0.000000066 -0.000000969 -0.000002428 0.000000797 0.000002872 -0.000000333 0.000000965 -0.000000086 -0.000000743 -0.000000485 -0.000000690 -0.000000088 0.000000379 0.000000194 -0.000000029 -0.000003247 0.000000384 0.000000868 0.000001010 -0.000000211 -0.000000655 0.000000673 0.000000745 -0.000000783 -0.000000451 -0.000000233 -0.000000042 0.000000430 -0.000000332 -0.000000013 -0.000000381 -0.000000216 0.000000300 0.000000221 -0.000000241 -0.000000279 -0.000000516 0.000000431 -0.000000082 0.000001555 0.000000321 0.000000453 0.000000216 0.000000216 0.000000089 0.000000081 0.000000639 -0.000000440 0.000001159 -0.000001788 0.000000921 0.000000152 -0.000000563 0.000000074 0.000000457 -0.000000400 0.000001714 -0.000001054 0.000000581 0.000000381 -0.000000851 0.000000860 -0.000000227 0.000000071 0.000000623 0.000000357 -0.000000185 0.000000212 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:-.5918,-.3701,1.0456;-1.4814,-1.5677,-.5926;-3.0799,-.5256,1.0584;-3.1645,-.937,2.0736;-1.7735,-.8136,.5112;-.205,-1.6394,-.7956;.3325,-.9048,.2126;-3.2333,.5605,1.1136;-.3867,.6684,2.1787;-.426,1.7936,1.4293;.728,.635,2.6759;-1.3283,.735,2.9544;-.6842,2.9602,-.778;-.4207,3.2135,.5685;.5971,3.5601,.7763;-1.2111,3.7617,1.0923;-2.0215,2.5461,-1.1123;-2.754,3.1655,-.5742;-2.199,2.6676,-2.1924;-2.2172,1.4825,-.8563;.3458,2.2942,-1.5344;.1753,2.4347,-2.6135;1.3284,2.7219,-1.2874;.386,1.2019,-1.3401;-2.2359,-2.0455,-1.2141;-3.8451,-.9736,.4121;1.7623,-.7515,.3354;2.0299,.3141,.3256;2.1135,-1.1896,1.2802;2.2243,-1.2654,-.5144; 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:-.5918,-.3701,1.0456;-1.4814,-1.5677,-.5926;-3.0799,-.5256,1.0584;-3.1645,-.937,2.0736;-1.7735,-.8136,.5112;-.205,-1.6394,-.7956;.3325,-.9048,.2126;-3.2333,.5605,1.1136;-.3867,.6684,2.1787;-.426,1.7936,1.4293;.728,.635,2.6759;-1.3283,.735,2.9544;-.6842,2.9602,-.778;-.4207,3.2135,.5685;.5971,3.5601,.7763;-1.2111,3.7617,1.0923;-2.0215,2.5461,-1.1123;-2.754,3.1655,-.5742;-2.199,2.6676,-2.1924;-2.2172,1.4825,-.8563;.3458,2.2942,-1.5344;.1753,2.4347,-2.6135;1.3284,2.7219,-1.2874;.386,1.2019,-1.3401;-2.2359,-2.0455,-1.2141;-3.8451,-.9736,.4121;1.7623,-.7515,.3354;2.0299,.3141,.3256;2.1135,-1.1896,1.2802;2.2243,-1.2654,-.5144; 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_TS.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 1.3706 1.3542 1.5506 1.3684 1.2944 1.088 1.0987 1.4453 1.0983 1.0972 1.3583 1.4433 1.3525 1.221 1.2218 1.6605 1.3952 1.4392 1.4411 1.0951 1.0953 1.0999 1.1014 1.1114 1.1014 1.0997 1.1102 1.0987 1.099 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 30 102.7615 127.9959 128.5798 111.5624 123.6961 124.7414 110.1752 108.2462 109.7367 110.0163 109.0271 109.6278 107.984 124.5567 127.4554 104.1121 113.5793 125.5841 120.8358 98.5391 113.5792 113.4878 105.9526 106.5009 116.5193 116.8656 117.0954 114.1563 110.148 100.0922 100.2412 114.5896 114.5855 114.9373 110.0688 110.2344 112.6726 108.0799 107.9985 107.6386 110.1602 109.9375 112.8697 107.986 107.615 108.1186 110.0919 110.3242 107.5826 108.4468 110.2048 110.193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 -1 -2 182.333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.1694 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 -0.2583 179.0662 170.9641 -9.7115 0.2374 -179.4377 -170.9135 9.4114 -85.3438 163.0161 26.8914 83.681 -27.959 -164.0838 0.2106 -179.0886 -179.9369 0.764 -0.0601 -179.9108 -61.5441 117.6464 57.7219 -123.0875 177.9732 -2.8363 -0.1173 179.575 -57.4325 62.2229 -177.5445 122.9143 -117.4303 2.8023 3.6118 -117.3217 125.1878 121.3491 0.4155 -117.0749 -114.7196 124.3468 6.8563 70.1622 -177.9266 -41.9318 -70.5947 41.3165 177.3112 43.9109 163.0414 -76.6953 -174.2033 -55.0728 65.1905 -161.9437 -43.0566 77.7428 56.2625 175.1495 -64.051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.04230 0.00027 0.00072 0.00082 0.00329 0.00352 0.00612 0.00708 0.00804 0.00864 0.01242 0.01349 0.02036 0.02285 0.02930 0.03009 0.03070 0.03637 0.03920 0.04747 0.05177 0.05390 0.05452 0.05861 0.05903 0.05932 0.05981 0.06083 0.06088 0.06150 0.06164 0.08048 0.09039 0.10166 0.11229 0.11263 0.12732 0.13299 0.13426 0.13462 0.14254 0.16203 0.16392 0.16874 0.17020 0.17109 0.17550 0.17951 0.18045 0.19274 0.20217 0.20300 0.21277 0.22199 0.22375 0.24095 0.25623 0.28733 0.30373 0.31944 0.33960 0.34019 0.34063 0.34540 0.34611 0.34642 0.34727 0.34830 0.35339 0.35455 0.35632 0.35822 0.36016 0.37941 0.38998 0.39495 0.39779 0.41114 0.41716 0.43397 0.44746 0.47176 0.50212 0.64755 R16 R13 A23 D14 A24 1 -0.90146 0.32076 -0.08619 -0.08343 -0.08121 D10 D11 D13 R3 D46 Angle between quadratic step and forces= 81.24 degrees. 1 2 0.00026994 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 2.59012 2.55916 2.93028 2.58588 2.44615 2.05602 2.07615 2.73123 2.07544 2.07341 2.56683 2.72738 2.55578 2.30739 2.30896 3.13789 2.63657 2.71973 2.72336 2.06950 2.06974 2.07842 2.08136 2.10018 2.08143 2.07819 2.09791 2.07621 2.07685 2.06980 1.79353 2.23395 2.24414 1.94713 2.15890 2.17715 1.92292 1.88925 1.91527 1.92015 1.90288 1.91337 1.88468 2.17392 2.22452 1.81710 1.98233 2.19186 2.10898 1.71983 1.98233 1.98073 1.84922 1.85879 2.03364 2.03969 2.04370 1.99240 1.92244 1.74694 1.74954 1.99997 1.99989 2.00603 1.92106 1.92395 1.96651 1.88635 1.88493 1.87865 1.92266 1.91877 1.96995 1.88471 1.87824 1.88703 1.92147 1.92552 1.87767 1.89275 1.92344 1.92323 3.18231 3.17946 -0.00451 3.12529 2.98389 -0.16950 0.00414 -3.13178 -2.98300 0.16426 -1.48953 2.84517 0.46934 1.46051 -0.48798 -2.86380 0.00367 -3.12568 -3.14049 0.01333 -0.00105 -3.14004 -1.07415 2.05332 1.00744 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-0.00017 -0.00018 -0.00015 -0.00016 -0.00017 0.00011 0.00012 0.00012 0.00002 0.00002 0.00002 -0.00008 -0.00008 -0.00008 0.00002 0.00002 0.00002 0.00018 0.00018 0.00018 0.00008 0.00008 0.00008 2.59012 2.55916 2.93029 2.58588 2.44615 2.05602 2.07615 2.73123 2.07544 2.07341 2.56683 2.72738 2.55578 2.30739 2.30896 3.13789 2.63657 2.71973 2.72335 2.06950 2.06974 2.07842 2.08136 2.10018 2.08143 2.07819 2.09791 2.07621 2.07685 2.06980 1.79352 2.23394 2.24416 1.94713 2.15891 2.17715 1.92295 1.88926 1.91526 1.92012 1.90288 1.91336 1.88468 2.17391 2.22453 1.81710 1.98233 2.19188 2.10896 1.71985 1.98230 1.98075 1.84924 1.85878 2.03364 2.03971 2.04373 1.99242 1.92245 1.74693 1.74954 1.99997 1.99989 2.00603 1.92106 1.92395 1.96651 1.88635 1.88493 1.87865 1.92266 1.91877 1.96995 1.88471 1.87823 1.88702 1.92149 1.92551 1.87766 1.89275 1.92343 1.92324 3.18229 3.17941 -0.00449 3.12530 2.98394 -0.16946 0.00413 -3.13172 -2.98305 0.16429 -1.48936 2.84532 0.46951 1.46072 -0.48778 -2.86359 0.00366 -3.12569 -3.14049 0.01336 -0.00104 -3.14005 -1.07466 2.05278 1.00693 -2.14881 3.10569 -0.05005 -0.00204 3.13410 -1.00269 1.08569 -3.09904 2.14504 -2.04976 0.04869 0.06289 -2.04781 2.18478 2.11778 0.00708 -2.04352 -2.00239 2.17010 0.11950 1.22468 -3.10529 -0.73173 -1.23209 0.72112 3.09468 0.76631 2.84553 -1.33867 -3.04040 -0.96118 1.13781 -2.82627 -0.75130 1.35705 0.98204 3.05702 -1.11782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001375 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.542035e-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 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 1.3706 1.3542 1.5506 1.3684 1.2944 1.088 1.0987 1.4453 1.0983 1.0972 1.3583 1.4433 1.3525 1.221 1.2218 1.6605 1.3952 1.4392 1.4411 1.0951 1.0953 1.0999 1.1014 1.1114 1.1014 1.0997 1.1102 1.0987 1.099 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 30 102.7615 127.9959 128.5798 111.5624 123.6961 124.7414 110.1752 108.2462 109.7367 110.0163 109.0271 109.6278 107.984 124.5567 127.4554 104.1121 113.5793 125.5841 120.8358 98.5391 113.5792 113.4878 105.9526 106.5009 116.5193 116.8656 117.0954 114.1563 110.148 100.0922 100.2412 114.5896 114.5855 114.9373 110.0688 110.2344 112.6726 108.0799 107.9985 107.6386 110.1602 109.9375 112.8697 107.986 107.615 108.1186 110.0919 110.3242 107.5826 108.4468 110.2048 110.193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 -1 182.333 -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 -0.2583 179.0662 170.9641 -9.7115 0.2374 -179.4377 -170.9135 9.4114 -85.3438 163.0161 26.8914 83.681 -27.959 -164.0838 0.2106 -179.0886 -179.9369 0.764 -0.0601 -179.9108 -61.5441 117.6464 57.7219 -123.0875 177.9732 -2.8363 -0.1173 179.575 -57.4325 62.2229 -177.5445 122.9143 -117.4303 2.8023 3.6118 -117.3217 125.1878 121.3491 0.4155 -117.0749 -114.7196 124.3468 6.8563 70.1622 -177.9266 -41.9318 -70.5947 41.3165 177.3112 43.9109 163.0414 -76.6953 -174.2033 -55.0728 65.1905 -161.9437 -43.0566 77.7428 56.2625 175.1495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 270 A 258 A 258 426 270 47 46 756.6018823157 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 -0.0242959213 0.000000 2.215690 0.000000 2.492959 2.523266 0.000000 2.827902 3.215497 1.098650 0.000000 1.370634 1.368386 1.445303 2.095525 0.000000 2.269501 1.294449 3.597610 4.181458 2.202281 0.000000 1.354247 2.092366 3.535988 3.961467 2.129003 1.358307 0.000000 2.801448 3.241807 1.098277 1.780122 2.093267 4.201786 3.958967 0.000000 1.550639 3.725395 3.151802 3.210050 2.626762 3.768986 2.618690 3.041254 0.000000 2.203731 4.062106 3.543967 3.920563 3.075089 4.096913 3.055649 3.082447 1.352462 0.000000 2.325966 4.518476 4.296889 4.240932 3.611346 4.253790 2.931763 4.258908 1.221019 2.056157 0.000000 2.325431 4.231747 2.872657 2.634962 2.926732 4.578504 3.600687 2.654856 1.221848 2.064167 2.077514 0.000000 3.798005 4.601298 4.611111 5.428745 4.133981 4.624546 4.117431 3.979220 3.752693 2.509955 4.396589 4.392848 0.000000 3.619304 5.033254 4.614382 5.198129 4.248631 5.045624 4.201737 3.904671 3.011903 1.660501 3.522676 3.558008 1.395213 0.000000 4.114970 5.699925 5.503959 6.004762 4.981921 5.490851 4.508154 4.876884 3.361089 2.143336 3.490264 4.053775 2.101793 1.095132 0.000000 4.178231 5.595941 4.677023 5.182306 4.646173 5.809328 4.993268 3.786479 3.380616 2.145587 4.005518 3.555581 2.101847 1.095258 1.846711 0.000000 3.899309 4.181564 3.907394 4.856789 3.739606 4.573684 4.382376 3.219563 4.126573 3.093808 5.055876 4.505392 1.439220 2.415123 3.384057 2.644644 0.000000 4.449606 4.901325 4.049189 4.899964 4.239362 5.443646 5.168400 3.140749 4.406549 3.363896 5.393537 4.515614 2.089828 2.598490 3.634472 2.347944 1.099850 0.000000 4.721805 4.583902 4.641173 5.667829 4.428216 4.947465 4.995460 4.054531 5.136924 4.126130 6.033191 5.566268 2.093072 3.329172 4.174750 3.600332 1.101407 1.781756 0.000000 3.113042 3.148759 2.905668 3.916082 2.709014 3.714675 3.652722 2.400611 3.636537 2.920500 4.676374 3.983773 2.130633 2.872945 3.860336 3.162869 1.111368 1.788909 1.786071 0.000000 3.825467 4.374966 5.139046 5.981734 4.281884 4.040119 3.644998 4.777852 4.119120 3.103266 4.541564 5.038248 1.441140 2.419741 2.646725 3.387814 2.417811 3.360054 2.654935 2.772674 0.000000 4.673799 4.779998 5.730880 6.670234 4.910517 4.477492 4.377675 5.387254 5.138172 4.137287 5.614444 6.012651 2.093850 3.329713 3.596532 4.173231 2.663097 3.643296 2.422620 3.117463 1.101446 0.000000 4.323216 5.174779 5.956675 6.698494 5.035487 4.649064 4.049019 5.589753 4.378581 3.364532 4.519168 5.385062 2.089775 2.597214 2.344389 3.632264 3.359061 4.167892 3.642112 3.780614 1.099731 1.780631 0.000000 3.019718 3.422967 4.555134 5.369745 3.486089 2.952762 2.617639 4.419375 3.641901 2.946026 4.070196 4.647565 2.133757 2.887919 3.175662 3.875511 2.766681 3.781712 3.091406 2.662528 1.110167 1.784862 1.789198 0.000000 3.258223 1.087999 2.861240 3.591701 2.169830 2.112940 3.151677 3.633746 4.721823 5.000242 5.576897 5.092333 5.258819 5.842110 6.588705 6.331929 4.597801 5.275669 4.813724 3.546179 5.059754 5.276832 5.952942 4.175617 0.000000 3.368845 2.636161 1.097199 1.795836 2.080078 3.892566 4.182858 1.794329 4.216278 4.514681 5.350242 3.964428 5.184773 5.411349 6.357712 5.461058 4.247087 4.392644 4.769841 3.208011 5.659618 6.077393 6.581007 5.069982 2.526500 0.000000 2.488309 3.471177 4.901074 5.227759 3.540738 2.436745 1.443265 5.223304 3.167350 3.530261 2.910375 4.315249 4.582771 4.532247 4.487997 5.457390 5.223679 6.047037 5.811363 4.716664 3.844319 4.622360 3.858194 2.918438 4.478918 5.612292 0.000000 2.803507 4.088184 5.229874 5.621594 3.971364 3.172960 2.092743 5.327523 3.065836 3.072189 2.705895 4.285517 3.947936 3.804096 3.576695 4.793537 4.843829 5.641374 5.455534 4.560621 3.196327 4.071186 2.981784 2.503024 5.112213 6.015010 1.098684 0.000000 2.836382 4.071053 5.240313 5.343270 3.980123 3.144266 2.095881 5.628354 3.241943 3.920479 2.682670 4.284078 5.411430 5.129875 5.011256 5.966842 6.064377 6.789469 6.747889 5.518939 4.814876 5.661472 4.744219 3.945773 5.086325 6.025306 1.099020 1.783003 0.000000 3.341507 3.718880 5.581720 5.987104 4.151968 2.473979 2.058576 5.980778 4.220151 4.489927 4.003571 5.353132 5.136600 5.313133 5.253478 6.297235 5.736866 6.664785 6.152216 5.233972 4.152065 4.721768 4.159082 3.185714 4.581652 6.146641 1.095293 1.799447 1.799594 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:1.0847,-.0037,.7497;1.8862,-.5997,-1.228;1.2599,-2.4594,.3582;1.8919,-2.6707,1.2317;1.405,-1.0775,-.0395;1.8991,.6945,-1.2502;1.4084,1.0515,-.035;.2161,-2.6644,.6313;.3291,-.0058,2.1039;-.9365,.0152,1.6277;.4653,1.027,2.7408;.4484,-1.0504,2.7264;-2.572,.0258,-.2763;-2.5149,.0838,1.1165;-2.8138,1.0462,1.5452;-2.9231,-.7955,1.6263;-2.2335,-1.2316,-.8893;-2.7082,-2.0586,-.3412;-2.5957,-1.2582,-1.9291;-1.1379,-1.4172,-.9095;-2.1039,1.1801,-1.0011;-2.4845,1.1595,-2.0345;-2.4725,2.0987,-.5217;-.9964,1.2378,-1.052;2.2166,-1.2372,-2.0455;1.5558,-3.1052,-.478;1.2749,2.4415,.3296;.2328,2.663,.598;1.9133,2.6724,1.194;1.5784,3.0411,-.5353; 1.0806229 0.6971059 0.6030614 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 -520.795902903222 -520.795902903 1 0.7624 5.149814669919e+02 -2.718579352026e+03 9.262243957365e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145574090 LenY= 3145500749 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. 0.7624 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2258953546. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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= 1.51D+02 6.03D+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= 1.36D+01 5.62D-01. 90 vectors produced by pass 2 Test12= 2.11D-14 1.08D-09 XBig12= 4.53D-01 1.09D-01. 90 vectors produced by pass 3 Test12= 2.11D-14 1.08D-09 XBig12= 1.02D-02 2.10D-02. 90 vectors produced by pass 4 Test12= 2.11D-14 1.08D-09 XBig12= 1.17D-04 1.50D-03. 90 vectors produced by pass 5 Test12= 2.11D-14 1.08D-09 XBig12= 9.84D-07 1.07D-04. 90 vectors produced by pass 6 Test12= 2.11D-14 1.08D-09 XBig12= 7.66D-09 8.85D-06. 43 vectors produced by pass 7 Test12= 2.11D-14 1.08D-09 XBig12= 5.57D-11 1.15D-06. 5 vectors produced by pass 8 Test12= 2.11D-14 1.08D-09 XBig12= 4.30D-13 6.95D-08. 3 vectors produced by pass 9 Test12= 2.11D-14 1.08D-09 XBig12= 3.43D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 681 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.103 -0.976 125.591 -8.384 1.852 125.092 146.495 0.158 137.195 -11.809 0.159 138.106 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 -0.00060 -0.00354 -0.00161 0.00118 0.01559 0.00357 0.02371 0.00105 0.07504 -0.02542 -0.00395 -0.00388 0.04411 0.26146 -0.00503 -0.00482 -0.00079 0.00071 0.00049 0.00371 -0.00123 0.00053 0.00066 0.00371 0.00002 0.00001 -0.00308 0.00147 0.00164 0.00003 -0.67043 -3.98484 -1.80471 5.29655 5.03571 1.15219 7.66152 4.67946 107.63805 -113.60705 -17.63484 -17.36528 14.25327 293.93141 -22.46699 -21.56694 -0.88726 3.17024 2.17118 16.58504 -1.38429 2.35999 2.94802 16.57246 0.07851 0.02738 -3.46114 6.56055 7.34662 0.14290 -0.23923 -1.42189 -0.64397 1.88994 1.79687 0.41113 2.73382 1.66975 38.40793 -40.53782 -6.29255 -6.19637 5.08592 104.88204 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0.864788e+08 7.936910 18.275410 0.128766e+07 6.109801 14.068336 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9180 -1.6339 -3.8523 4.2840 -76.8698 -63.5386 -87.8905 -3.6026 0.0760 3.5243 -0.7702 12.5611 -11.7909 -3.6026 0.0760 3.5243 14.1872 -0.8329 -54.2650 9.8046 -9.5521 -4.3829 -7.6870 -7.1691 -4.8604 8.1175 -1622.1392 -832.7324 -758.9458 -12.5853 -2.4579 -4.3901 2.7646 -16.0606 15.1739 -367.3889 -356.0626 -263.4968 17.5392 -0.1748 -16.5497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -520.7959029 0.762378 0. 0.750061 1.059E-9 9.258E-7 0.2548368 0.2697608 -520.5261421 -520.5251979 -520.5843038 9.7528438,-1.2562104,-8.4966334,2.4516146,-0.7317235,-2.2907351 C01 [X(C7H18B1N4)] -0.8635974 -0.6635661 -1.2863076 0.3514979 0.119257 -0.0196015 0.0631497 1.0732092 0.30994 0.0570583 1.4331614 0.2563879 0.2396292 0.0561124 -0.1392253 -0.2099069 0.1679834 0.2385409 -0.3053458 0.1893507 0.3779214 0.5532388 0.1980785 -0.1292733 -0.0728726 0.0807746 0.0151132 -0.1429363 -0.1093456 0.2038955 0.0128952 0.0198272 -0.0122376 0.0114468 0.0539506 0.0474576 0.0904706 0.1007622 -0.027481 -0.7119515 -0.7756086 -0.0334443 0.0856173 -0.3749227 -0.2095715 0.1362059 -0.4391572 -0.3992156 -0.350507 -0.0761363 0.1694802 0.2654747 -0.4070493 -0.0462903 0.3755549 -0.2029029 -0.284138 -0.4298909 0.808945 0.1389735 -0.1181179 -0.3094587 -0.1135733 -0.1203063 -0.5790231 -0.2617727 0.01838 -0.0396573 0.0215851 0.0708382 -0.0083732 -0.013217 0.0355538 0.031697 0.0688358 0.2530519 -0.0817066 -0.0103161 -0.0700282 -0.9312584 -0.1970999 -0.0119352 -0.1248193 0.2687548 -0.0120576 -0.013053 -0.0213157 0.0650336 0.6827221 0.2000684 -0.0589521 -0.5005994 -0.292621 -0.3106979 0.0261428 -0.1563136 0.0510922 0.057445 0.0436846 -0.0761243 -0.0613659 -0.19414 -0.2525809 -0.0115533 0.1795798 -0.0151088 0.0605474 0.0355732 0.087839 -0.0638043 -0.265996 -0.5641478 0.1661705 -0.0858748 0.0192041 -0.6518541 0.1388403 -0.0491484 1.0124973 -1.111956 0.1091318 -0.1310616 0.1287153 -0.0318908 -0.2587838 -0.1129338 0.1110231 -0.4896278 0.9004152 -0.0890686 -0.0690157 -0.0521933 -0.0569655 -0.0628836 0.0001987 0.0154241 0.0334059 0.0220202 -0.0364188 0.0758679 0.0748748 0.0618175 -0.09591 -0.0356768 0.0112722 0.0077101 -0.0011554 0.4676649 -0.181837 0.252527 0.0832722 0.3423348 -0.0994472 0.1246889 -0.1197717 0.2364383 -0.048642 0.0501864 0.016926 0.0732814 -0.0085303 -0.0356348 0.0906251 -0.0826559 0.0361425 0.0323508 0.0040996 -0.0138607 -0.0233038 0.0620387 0.0203004 -0.0827384 0.0732097 -0.1550563 -0.0647429 0.0749668 -0.0782878 -0.12885 -0.1268588 -0.0211137 0.0108475 0.0371586 0.0182093 0.2897288 0.1260923 -0.2870007 -0.0967198 0.3007307 -0.0101501 -0.1679877 -0.1399004 0.3879849 0.0516313 0.0231051 -0.0553069 0.0287431 0.0568502 0.0211233 0.0204498 0.0616172 -0.1675017 -0.099738 -0.0529971 0.0202498 -0.0610434 0.0230319 -0.0146659 -0.0605857 -0.0490846 0.0613129 -0.0174729 -0.0767075 0.0843424 0.0743662 -0.1003083 -0.0765733 0.0186639 0.0673445 -0.0050472 0.0481747 -0.0193821 -0.0183831 -0.0097957 0.1215588 -0.0249297 -0.0118626 -0.038034 0.0991716 -0.0181863 -0.0347831 -0.0050453 -0.0596247 0.0575311 -0.0511878 -0.0926173 -0.0677991 0.0101422 0.5618957 -0.2911081 0.025088 0.0307202 0.0933812 -0.0260987 0.0294692 -0.0616246 0.1377936 -0.0075715 0.0583118 0.0025026 -0.0789366 -0.0136676 0.0136867 -0.0173255 0.0234829 0.0777002 -0.0240991 0.0377016 0.0118466 0.0079032 0.0471615 0.0510909 -0.089528 0.1177594 -0.0131613 0.0485027 0.0097425 -0.0090111 0.0412044 0.0686079 -0.0474547 0.0722473 -0.0596411 0.0161157 126.1622076|2.7813766|156.1397596|1.1640996|0.7631654|122.4838521 -0.000001237 0.000001674 0.000001409 0.000001273 -0.000002462 -0.000000538 -0.000000248 0.000000978 0.000000379 -0.000000761 -0.000000935 -0.000000415 -0.000000095 -0.000000547 -0.000000738 0.000000649 -0.000001012 -0.000000434 0.000001153 0.000001387 -0.000002004 0.000000269 -0.000000065 -0.000000968 -0.000002430 0.000000778 0.000002866 -0.000000334 0.000000972 -0.000000091 -0.000000742 -0.000000483 -0.000000690 -0.000000088 0.000000380 0.000000195 -0.000000037 -0.000003240 0.000000380 0.000000870 0.000001012 -0.000000194 -0.000000645 0.000000674 0.000000747 -0.000000790 -0.000000445 -0.000000231 -0.000000063 0.000000421 -0.000000337 -0.000000014 -0.000000378 -0.000000214 0.000000301 0.000000223 -0.000000242 -0.000000275 -0.000000515 0.000000433 -0.000000064 0.000001540 0.000000310 0.000000451 0.000000219 0.000000212 0.000000093 0.000000085 0.000000641 -0.000000442 0.000001156 -0.000001786 0.000000918 0.000000148 -0.000000566 0.000000074 0.000000457 -0.000000398 0.000001700 -0.000001055 0.000000577 0.000000382 -0.000000856 0.000000861 -0.000000226 0.000000072 0.000000622 0.000000356 -0.000000182 0.000000214 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:-.5918,-.3701,1.0456;-1.4814,-1.5677,-.5926;-3.0799,-.5256,1.0584;-3.1645,-.937,2.0736;-1.7735,-.8136,.5112;-.205,-1.6394,-.7956;.3325,-.9048,.2126;-3.2333,.5605,1.1136;-.3867,.6684,2.1787;-.426,1.7936,1.4293;.728,.635,2.6759;-1.3283,.735,2.9544;-.6842,2.9602,-.778;-.4207,3.2135,.5685;.5971,3.5601,.7763;-1.2111,3.7617,1.0923;-2.0215,2.5461,-1.1123;-2.754,3.1655,-.5742;-2.199,2.6676,-2.1924;-2.2172,1.4825,-.8563;.3458,2.2942,-1.5344;.1753,2.4347,-2.6135;1.3284,2.7219,-1.2874;.386,1.2019,-1.3401;-2.2359,-2.0455,-1.2141;-3.8451,-.9736,.4121;1.7623,-.7515,.3354;2.0299,.3141,.3256;2.1135,-1.1896,1.2802;2.2243,-1.2654,-.5144; 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:-.5918,-.3701,1.0456;-1.4814,-1.5677,-.5926;-3.0799,-.5256,1.0584;-3.1645,-.937,2.0736;-1.7735,-.8136,.5112;-.205,-1.6394,-.7956;.3325,-.9048,.2126;-3.2333,.5605,1.1136;-.3867,.6684,2.1787;-.426,1.7936,1.4293;.728,.635,2.6759;-1.3283,.735,2.9544;-.6842,2.9602,-.778;-.4207,3.2135,.5685;.5971,3.5601,.7763;-1.2111,3.7617,1.0923;-2.0215,2.5461,-1.1123;-2.754,3.1655,-.5742;-2.199,2.6676,-2.1924;-2.2172,1.4825,-.8563;.3458,2.2942,-1.5344;.1753,2.4347,-2.6135;1.3284,2.7219,-1.2874;.386,1.2019,-1.3401;-2.2359,-2.0455,-1.2141;-3.8451,-.9736,.4121;1.7623,-.7515,.3354;2.0299,.3141,.3256;2.1135,-1.1896,1.2802;2.2243,-1.2654,-.5144; chk=1tay_TMA_TS.chk Mem=24000MB NProc=16 #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_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 624 A 624 918 702 47 46 756.6018823157 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 -0.0242959213 0.000000 2.215690 0.000000 2.492959 2.523266 0.000000 2.827902 3.215497 1.098650 0.000000 1.370634 1.368386 1.445303 2.095525 0.000000 2.269501 1.294449 3.597610 4.181458 2.202281 0.000000 1.354247 2.092366 3.535988 3.961467 2.129003 1.358307 0.000000 2.801448 3.241807 1.098277 1.780122 2.093267 4.201786 3.958967 0.000000 1.550639 3.725395 3.151802 3.210050 2.626762 3.768986 2.618690 3.041254 0.000000 2.203731 4.062106 3.543967 3.920563 3.075089 4.096913 3.055649 3.082447 1.352462 0.000000 2.325966 4.518476 4.296889 4.240932 3.611346 4.253790 2.931763 4.258908 1.221019 2.056157 0.000000 2.325431 4.231747 2.872657 2.634962 2.926732 4.578504 3.600687 2.654856 1.221848 2.064167 2.077514 0.000000 3.798005 4.601298 4.611111 5.428745 4.133981 4.624546 4.117431 3.979220 3.752693 2.509955 4.396589 4.392848 0.000000 3.619304 5.033254 4.614382 5.198129 4.248631 5.045624 4.201737 3.904671 3.011903 1.660501 3.522676 3.558008 1.395213 0.000000 4.114970 5.699925 5.503959 6.004762 4.981921 5.490851 4.508154 4.876884 3.361089 2.143336 3.490264 4.053775 2.101793 1.095132 0.000000 4.178231 5.595941 4.677023 5.182306 4.646173 5.809328 4.993268 3.786479 3.380616 2.145587 4.005518 3.555581 2.101847 1.095258 1.846711 0.000000 3.899309 4.181564 3.907394 4.856789 3.739606 4.573684 4.382376 3.219563 4.126573 3.093808 5.055876 4.505392 1.439220 2.415123 3.384057 2.644644 0.000000 4.449606 4.901325 4.049189 4.899964 4.239362 5.443646 5.168400 3.140749 4.406549 3.363896 5.393537 4.515614 2.089828 2.598490 3.634472 2.347944 1.099850 0.000000 4.721805 4.583902 4.641173 5.667829 4.428216 4.947465 4.995460 4.054531 5.136924 4.126130 6.033191 5.566268 2.093072 3.329172 4.174750 3.600332 1.101407 1.781756 0.000000 3.113042 3.148759 2.905668 3.916082 2.709014 3.714675 3.652722 2.400611 3.636537 2.920500 4.676374 3.983773 2.130633 2.872945 3.860336 3.162869 1.111368 1.788909 1.786071 0.000000 3.825467 4.374966 5.139046 5.981734 4.281884 4.040119 3.644998 4.777852 4.119120 3.103266 4.541564 5.038248 1.441140 2.419741 2.646725 3.387814 2.417811 3.360054 2.654935 2.772674 0.000000 4.673799 4.779998 5.730880 6.670234 4.910517 4.477492 4.377675 5.387254 5.138172 4.137287 5.614444 6.012651 2.093850 3.329713 3.596532 4.173231 2.663097 3.643296 2.422620 3.117463 1.101446 0.000000 4.323216 5.174779 5.956675 6.698494 5.035487 4.649064 4.049019 5.589753 4.378581 3.364532 4.519168 5.385062 2.089775 2.597214 2.344389 3.632264 3.359061 4.167892 3.642112 3.780614 1.099731 1.780631 0.000000 3.019718 3.422967 4.555134 5.369745 3.486089 2.952762 2.617639 4.419375 3.641901 2.946026 4.070196 4.647565 2.133757 2.887919 3.175662 3.875511 2.766681 3.781712 3.091406 2.662528 1.110167 1.784862 1.789198 0.000000 3.258223 1.087999 2.861240 3.591701 2.169830 2.112940 3.151677 3.633746 4.721823 5.000242 5.576897 5.092333 5.258819 5.842110 6.588705 6.331929 4.597801 5.275669 4.813724 3.546179 5.059754 5.276832 5.952942 4.175617 0.000000 3.368845 2.636161 1.097199 1.795836 2.080078 3.892566 4.182858 1.794329 4.216278 4.514681 5.350242 3.964428 5.184773 5.411349 6.357712 5.461058 4.247087 4.392644 4.769841 3.208011 5.659618 6.077393 6.581007 5.069982 2.526500 0.000000 2.488309 3.471177 4.901074 5.227759 3.540738 2.436745 1.443265 5.223304 3.167350 3.530261 2.910375 4.315249 4.582771 4.532247 4.487997 5.457390 5.223679 6.047037 5.811363 4.716664 3.844319 4.622360 3.858194 2.918438 4.478918 5.612292 0.000000 2.803507 4.088184 5.229874 5.621594 3.971364 3.172960 2.092743 5.327523 3.065836 3.072189 2.705895 4.285517 3.947936 3.804096 3.576695 4.793537 4.843829 5.641374 5.455534 4.560621 3.196327 4.071186 2.981784 2.503024 5.112213 6.015010 1.098684 0.000000 2.836382 4.071053 5.240313 5.343270 3.980123 3.144266 2.095881 5.628354 3.241943 3.920479 2.682670 4.284078 5.411430 5.129875 5.011256 5.966842 6.064377 6.789469 6.747889 5.518939 4.814876 5.661472 4.744219 3.945773 5.086325 6.025306 1.099020 1.783003 0.000000 3.341507 3.718880 5.581720 5.987104 4.151968 2.473979 2.058576 5.980778 4.220151 4.489927 4.003571 5.353132 5.136600 5.313133 5.253478 6.297235 5.736866 6.664785 6.152216 5.233972 4.152065 4.721768 4.159082 3.185714 4.581652 6.146641 1.095293 1.799447 1.799594 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:1.0847,-.0037,.7497;1.8862,-.5997,-1.228;1.2599,-2.4594,.3582;1.8919,-2.6707,1.2317;1.405,-1.0775,-.0395;1.8991,.6945,-1.2502;1.4084,1.0515,-.035;.2161,-2.6644,.6313;.3291,-.0058,2.1039;-.9365,.0152,1.6277;.4653,1.027,2.7408;.4484,-1.0504,2.7264;-2.572,.0258,-.2763;-2.5149,.0838,1.1165;-2.8138,1.0462,1.5452;-2.9231,-.7955,1.6263;-2.2335,-1.2316,-.8893;-2.7082,-2.0586,-.3412;-2.5957,-1.2582,-1.9291;-1.1379,-1.4172,-.9095;-2.1039,1.1801,-1.0011;-2.4845,1.1595,-2.0345;-2.4725,2.0987,-.5217;-.9964,1.2378,-1.052;2.2166,-1.2372,-2.0455;1.5558,-3.1052,-.478;1.2749,2.4415,.3296;.2328,2.663,.598;1.9133,2.6724,1.194;1.5784,3.0411,-.5353; 1.0806229 0.6971059 0.6030614 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= 699 699 699 699 699 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -521.089843801270 -521.156444736986 -0.066600935717 -521.362956700947 -0.206511963961 -521.363474620154 -0.000517919207 -521.363534234027 -0.000059613872 -521.363544265229 -0.000010031202 -521.363544975222 -0.000000709993 -521.363545222519 -0.000000247297 -521.363545316394 -0.000000093876 -521.363545360688 -0.000000044294 -521.363545372672 -0.000000011984 -521.363545375517 -0.000000002844 -521.363545376000 -0.000000000483 -521.363545376061 -0.000000000060 -521.363545376066 -0.000000000006 -521.363545376 15 0.7626 5.183981594706e+02 -2.723045188894e+03 9.267058976534e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144724298 LenY= 3144230792 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. 0.7626 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 -0.00739 -0.00220 -0.00074 0.00117 0.00711 0.00121 0.01117 0.00103 0.05323 -0.02818 -0.00427 -0.00420 0.02042 0.16337 -0.00485 -0.00466 0.00017 0.00063 0.00051 0.00395 -0.00035 0.00054 0.00057 0.00394 0.00002 0.00000 -0.00187 0.00150 0.00168 0.00003 -8.31228 -2.47046 -0.82873 5.22714 2.29701 0.39239 3.61043 4.60678 76.34757 -125.96406 -19.09462 -18.76049 6.59878 183.66175 -21.69733 -20.84974 0.18652 2.80601 2.26638 17.64476 -0.39344 2.42012 2.54149 17.62814 0.10859 0.01130 -2.10738 6.69156 7.50435 0.12477 -2.96603 -0.88152 -0.29571 1.86517 0.81963 0.14001 1.28829 1.64381 27.24271 -44.94711 -6.81343 -6.69421 2.35461 65.53508 -7.74215 -7.43970 0.06655 1.00125 0.80870 6.29609 -0.14039 0.86356 0.90687 6.29016 0.03875 0.00403 -0.75196 2.38771 2.67774 0.04452 -2.77268 -0.82406 -0.27643 1.74359 0.76620 0.13089 1.20431 1.53666 25.46681 -42.01709 -6.36928 -6.25783 2.20112 61.26296 -7.23745 -6.95472 0.06222 0.93598 0.75598 5.88566 -0.13124 0.80726 0.84775 5.88011 0.03622 0.00377 -0.70294 2.23206 2.50318 0.04162 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 0.039374 -0.006959 -0.000635 -0.000552 0.092488 0.029969 0.144041 -0.000685 0.089874 0.097037 0.002042 0.001985 0.338762 0.664604 0.002241 0.006948 -0.010360 -0.004166 -0.003174 -0.000876 -0.009538 -0.003134 -0.004160 0.000284 -0.000299 -0.000496 -0.000869 -0.000591 -0.000656 -0.000722 -0.047677 0.003107 0.002715 0.002379 -0.059585 -0.021614 -0.093631 0.003278 -0.056528 -0.055987 -0.000458 0.000015 -0.204357 -0.357367 0.027186 0.016502 0.008170 0.006544 -0.000600 0.000233 0.005740 -0.001575 0.005620 -0.001788 -0.000196 0.001831 0.003154 0.003357 0.002426 0.002351 0.008303 0.003852 -0.002080 -0.001827 -0.032904 -0.008356 -0.050410 -0.002593 -0.033346 -0.041050 -0.001584 -0.002000 -0.134404 -0.307237 -0.029427 -0.023450 0.002190 -0.002378 0.003775 0.000643 0.003798 0.004708 -0.001459 0.001503 0.000495 -0.001335 -0.002285 -0.002766 -0.001770 -0.001628 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 -0.001255 -0.000213 -0.001137 -0.002153 0.003656 -0.002015 -0.005077 -0.001403 -0.001813 -0.005412 0.002805 -0.002793 -0.019661 -0.048158 -0.019796 0.021400 -0.000692 0.001485 0.000277 -0.003175 0.002930 -0.000001 -0.000216 0.003076 -0.000690 -0.001352 0.001067 0.001231 0.002239 0.001398 0.076180 -0.005155 -0.000995 0.000027 0.062515 0.026807 0.098487 -0.000258 0.049973 0.041282 0.005003 0.004688 0.196948 0.256698 -0.000633 -0.006287 0.000506 0.001155 0.000596 -0.002377 -0.000666 0.000092 0.000627 -0.002673 -0.001456 -0.000387 -0.001176 -0.000540 0.000032 -0.000455 -0.001897 0.000681 0.000990 -0.000296 0.004246 -0.001986 -0.004882 0.000788 -0.000633 -0.001589 0.009932 -0.010151 -0.007300 -0.012531 0.031231 -0.035206 0.009819 0.005161 0.005791 0.005280 -0.009904 -0.005321 -0.005957 -0.004574 0.000767 0.001280 -0.000570 -0.000623 0.000650 -0.001413 -0.6277 0.107 0.771 0.0789 0.9942 -0.0737 0.7744 -0.0145 0.6325 -0.054 -0.0476 0.1016 -7.244 -6.392 13.636 -2.585 -2.281 4.866 -2.416 -2.132 4.549 1 C 13 0.9283 -0.0045 0.3719 0.0905 0.9726 -0.214 -0.3607 0.2323 0.9033 -0.009 0.0029 0.0061 -1.211 0.394 0.817 -0.432 0.141 0.291 -0.404 0.131 0.272 2 C 13 0.4094 -0.0814 0.9087 0.8548 0.3823 -0.3509 -0.3188 0.9205 0.2261 -0.0026 -7.0E-4 0.0034 -0.351 -0.099 0.45 -0.125 -0.035 0.161 -0.117 -0.033 0.15 3 C 13 0.3985 0.2611 0.8792 0.79 0.3893 -0.4737 -0.466 0.8833 -0.0511 -0.0019 -0.0016 0.0035 -1.015 -0.87 1.884 -0.362 -0.31 0.672 -0.339 -0.29 0.629 4 H 1 0.2233 0.7712 -0.5962 -0.3115 0.636 0.706 0.9236 0.0281 0.3822 -0.0618 -0.0567 0.1185 -2.384 -2.185 4.569 -0.851 -0.78 1.63 -0.795 -0.729 1.524 5 N 14 -0.3382 0.6152 0.7121 0.3108 0.7873 -0.5325 0.8883 -0.0412 0.4575 -0.0228 -0.0211 0.0439 -0.88 -0.812 1.692 -0.314 -0.29 0.604 -0.293 -0.271 0.564 6 N 14 -0.1935 0.8358 0.5137 -0.3345 -0.5485 0.7663 0.9223 -0.0235 0.3858 -0.0955 -0.0899 0.1854 -3.682 -3.467 7.149 -1.314 -1.237 2.551 -1.228 -1.157 2.385 7 N 14 0.0429 -0.1207 0.9918 0.9527 0.3039 -0.0043 -0.3008 0.945 0.128 -0.0027 -0.0011 0.0038 -1.441 -0.604 2.044 -0.514 -0.215 0.73 -0.481 -0.201 0.682 8 H 1 0.0116 0.9999 0.0023 -0.3342 0.0018 0.9425 0.9424 -0.0117 0.3342 -0.0566 -0.0511 0.1076 -9.682 -8.743 18.425 -3.455 -3.12 6.575 -3.23 -2.916 6.146 9 B 11 0.0265 0.9991 0.0326 -0.2669 -0.0244 0.9634 0.9633 -0.0342 0.2661 -0.0562 -0.0524 0.1086 -29.976 -27.984 57.96 -10.696 -9.985 20.682 -9.999 -9.334 19.333 10 H 1 -0.1436 -0.6508 0.7456 0.8616 -0.4529 -0.2294 0.4869 0.6094 0.6257 -0.0112 -8.0E-4 0.012 -5.985 -0.408 6.393 -2.136 -0.146 2.281 -1.996 -0.136 2.132 11 H 1 -0.1313 0.6404 0.7567 0.8744 0.4345 -0.216 -0.4671 0.6333 -0.6171 -0.0114 -6.0E-4 0.012 -6.085 -0.299 6.385 -2.171 -0.107 2.278 -2.03 -0.1 2.13 12 H 1 -0.319 0.2694 0.9087 0.1226 0.9624 -0.2423 0.9398 -0.0341 0.34 -0.2057 -0.205 0.4107 -7.933 -7.907 15.841 -2.831 -2.822 5.652 -2.646 -2.638 5.284 13 N 14 -0.2381 0.0509 0.9699 0.0566 0.9977 -0.0385 0.9696 -0.0457 0.2404 -0.3709 -0.3596 0.7305 -49.772 -48.257 98.028 -17.76 -17.219 34.979 -16.602 -16.097 32.699 14 C 13 -0.1709 -0.4325 0.8853 0.9118 0.2711 0.3085 -0.3734 0.8599 0.348 -0.0446 -0.0039 0.0484 -23.777 -2.058 25.835 -8.484 -0.734 9.219 -7.931 -0.687 8.618 15 H 1 -0.1157 0.5262 0.8425 0.8774 -0.3434 0.335 0.4656 0.778 -0.4219 -0.0446 -0.0038 0.0484 -23.783 -2.043 25.826 -8.486 -0.729 9.215 -7.933 -0.681 8.615 16 H 1 0.9887 0.097 -0.1146 0.1497 -0.587 0.7956 -0.0099 0.8037 0.5949 -0.0105 -0.005 0.0154 -1.407 -0.666 2.073 -0.502 -0.238 0.74 -0.469 -0.222 0.691 17 C 13 -0.565 -0.2744 0.7782 0.8138 -0.3411 0.4706 0.1363 0.8991 0.416 -0.005 -0.0041 0.0092 -2.687 -2.199 4.886 -0.959 -0.784 1.743 -0.896 -0.733 1.63 18 H 1 0.0789 0.8177 -0.5702 0.9951 -0.0984 -0.0034 0.0589 0.5672 0.8215 -0.0046 -0.0032 0.0078 -2.461 -1.709 4.17 -0.878 -0.61 1.488 -0.821 -0.57 1.391 19 H 1 0.2304 0.757 -0.6114 0.8765 0.1114 0.4683 -0.4226 0.6438 0.6379 -0.005 -0.0025 0.0075 -2.667 -1.36 4.027 -0.952 -0.485 1.437 -0.89 -0.454 1.343 20 H 1 0.9552 -0.2612 -0.1389 0.276 0.6177 0.7364 0.1066 0.7418 -0.6621 -0.0102 -0.0048 0.015 -1.374 -0.639 2.013 -0.49 -0.228 0.718 -0.458 -0.213 0.671 21 C 13 -0.03 0.868 0.4957 0.9995 0.0298 0.0085 0.0074 -0.4957 0.8684 -0.0046 -0.0031 0.0077 -2.462 -1.672 4.133 -0.878 -0.596 1.475 -0.821 -0.558 1.379 22 H 1 -0.4429 0.4297 0.7869 0.8958 0.249 0.3682 -0.0378 0.8679 -0.4952 -0.0051 -0.004 0.009 -2.703 -2.114 4.817 -0.964 -0.754 1.719 -0.902 -0.705 1.607 23 H 1 -0.239 0.8451 0.4782 0.8273 -0.0806 0.5559 -0.5084 -0.5285 0.6799 -0.0052 -0.0018 0.0071 -2.799 -0.966 3.765 -0.999 -0.345 1.343 -0.934 -0.322 1.256 24 H 1 0.8101 0.0938 0.5787 0.1717 0.9059 -0.3871 -0.5606 0.4129 0.7178 -0.0014 -7.0E-4 0.0021 -0.757 -0.349 1.107 -0.27 -0.125 0.395 -0.253 -0.117 0.369 25 H 1 -0.1045 -0.3653 0.925 0.9169 0.3247 0.2319 -0.3851 0.8724 0.301 -0.0018 -0.0011 0.0029 -0.959 -0.573 1.531 -0.342 -0.204 0.546 -0.32 -0.191 0.511 26 H 1 0.4941 -0.0052 0.8694 0.8266 -0.3071 -0.4717 0.2694 0.9517 -0.1474 -0.0029 -6.0E-4 0.0035 -0.396 -0.08 0.476 -0.141 -0.028 0.17 -0.132 -0.027 0.159 27 C 13 0.1966 0.0587 0.9787 0.9392 -0.2978 -0.1708 0.2814 0.9528 -0.1137 -0.0029 -9.0E-4 0.0038 -1.554 -0.471 2.025 -0.554 -0.168 0.723 -0.518 -0.157 0.675 28 H 1 0.5918 -0.3933 0.7036 -0.6634 0.2581 0.7023 0.4578 0.8824 0.1081 -0.0021 -0.0016 0.0037 -1.124 -0.833 1.957 -0.401 -0.297 0.698 -0.375 -0.278 0.653 29 H 1 PT4925.500S 2025-06-19T23:43:46.000 -14.52371 -14.51420 -14.47757 -14.44356 -10.36856 -10.35036 -10.34201 -10.32768 -10.30968 -10.30674 -10.29187 -6.75342 -1.20494 -1.06464 -1.03888 -0.96852 -0.86752 -0.81473 -0.81186 -0.79975 -0.73302 -0.72509 -0.67699 -0.64438 -0.60947 -0.58150 -0.57323 -0.56747 -0.56074 -0.55171 -0.54916 -0.54615 -0.51511 -0.49562 -0.49315 -0.47807 -0.46586 -0.45735 -0.45145 -0.43348 -0.41876 -0.39975 -0.39187 -0.37087 -0.35739 -0.30920 -0.18212 0.06937 0.07689 0.09808 0.11444 0.13207 0.13986 0.14329 0.15778 0.16236 0.16764 0.16958 0.17210 0.17375 0.17940 0.18441 0.18787 0.19249 0.19630 0.21450 0.21874 0.22238 0.22480 0.23550 0.24009 0.24948 0.25563 0.25723 0.27122 0.27569 0.29090 0.29393 0.30241 0.32101 0.32550 0.32928 0.33733 0.35019 0.35613 0.36391 0.37425 0.38375 0.39097 0.39281 0.40521 0.40544 0.41148 0.42184 0.42918 0.43375 0.43839 0.44183 0.44231 0.46150 0.46552 0.47257 0.47836 0.48077 0.48527 0.49727 0.50185 0.51601 0.51961 0.52591 0.53150 0.54018 0.54349 0.54557 0.55122 0.55848 0.55853 0.56894 0.57832 0.58717 0.58868 0.60247 0.60500 0.61101 0.61409 0.62768 0.63154 0.63675 0.64353 0.65097 0.65883 0.67006 0.67490 0.68948 0.69965 0.70445 0.71574 0.72629 0.72924 0.74618 0.75865 0.77379 0.77611 0.78564 0.79640 0.79885 0.80531 0.82665 0.83119 0.84918 0.85579 0.86396 0.86886 0.88394 0.89196 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2.19322 2.22859 2.24138 2.26972 2.28317 2.29023 2.31812 2.33326 2.34367 2.35565 2.37741 2.40461 2.42168 2.43919 2.44433 2.47207 2.48865 2.50991 2.52188 2.52586 2.54659 2.55265 2.59505 2.61986 2.62234 2.63607 2.64474 2.65447 2.66359 2.67216 2.67516 2.68602 2.70749 2.73008 2.73705 2.75182 2.75256 2.75822 2.76090 2.77357 2.79492 2.80883 2.82609 2.84276 2.85301 2.86522 2.87611 2.88850 2.89547 2.89977 2.90875 2.92515 2.94223 2.94776 2.95740 2.96870 2.97506 2.98068 2.98622 2.99758 2.99859 3.01249 3.02258 3.03286 3.03635 3.04592 3.05673 3.06148 3.06831 3.07107 3.08960 3.09593 3.11547 3.12259 3.12722 3.13454 3.14760 3.15879 3.17254 3.18624 3.19784 3.20349 3.21086 3.22388 3.23108 3.23735 3.25731 3.26829 3.27646 3.28040 3.29567 3.30698 3.30894 3.31503 3.33032 3.35190 3.36231 3.37148 3.38696 3.39654 3.40199 3.41781 3.42489 3.43024 3.43523 3.44801 3.45941 3.46295 3.47875 3.48903 3.50336 3.50676 3.51427 3.52501 3.54024 3.54501 3.55465 3.56125 3.56603 3.58019 3.58422 3.59035 3.59639 3.60490 3.61042 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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=-521.3635454 S2=0.7626 S2-1=0. 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