Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 57 58 315 (5D, 7F) def2SVP 102 102 C1[X(C11H21BNO2)] C1[X(C11H21BNO2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 188.93419999999998 0 2 AuxInfo=1/0/N:33,2,3,15,26,14,25,1,4,13,30,23,22,31,32/E:(2,3)(8,9)/CRV:5.3,11.3,12.4,13.4,14.1/rA:36nCCCCHHHHHHHHCCCHHHHHHN4B4HCC3HHHC3O1OCHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;s23;s25;s25;s25;s26;s26;s30;s30;s32;s33;s33;s33;/rC:1.0752,.0046,1.2225;2.3145,.4574,.4462;2.0615,-.0097,-1.0068;.7527,-.7902,-.9341;1.2391,-.9782,1.6972;.7361,.716,1.9854;2.4125,1.5498,.4865;3.226,.0227,.8792;1.9323,.8579,-1.6673;2.8735,-.6317,-1.4077;.1495,-.7361,-1.8479;.9323,-1.8493,-.6741;-1.1491,-.9472,.6582;-2.2306,1.0038,-.2602;-2.3329,-.5272,-.2004;-1.3327,-.6615,1.7055;-.9087,-2.0234,.6315;-2.715,1.4371,.6378;-2.7814,1.4085,-1.1244;-3.2728,-.9098,.228;-2.2378,-.9683,-1.2068;.0161,-.1487,.1921;-.6465,1.2842,-.2873;-.2932,1.5591,-1.3791;-.2531,2.4871,.7713;-.1189,3.6633,.0936;.6701,2.2476,1.2563;-1.0265,2.5841,1.5044;.7544,3.8635,-.5306;-1.1311,4.7185,.0527;-2.2376,4.5515,.6283;-.8633,5.9397,-.6414;-1.9968,6.8055,-.5389;-1.72,7.793,-.8439;-2.7805,6.4434,-1.1711;-2.338,6.8278,.475; /usr/local/CompChem/Gaussian/g16/g16 Output=9N_COOMe.log chk=9N_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 14 11 1 12 12 1 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 2 3 1 0 0 1 1 1 0 0 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 3 4 4 4 13 13 13 13 14 14 14 14 15 15 22 23 23 25 25 25 26 26 30 30 32 33 33 33 2 5 6 22 3 7 8 4 9 10 11 12 22 15 16 17 22 15 18 19 23 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.5308 1.1037 1.0969 1.4855 1.5471 1.0975 1.0988 1.5256 1.0981 1.0986 1.0964 1.1053 1.4907 1.5215 1.1009 1.103 1.4876 1.5355 1.1085 1.1018 1.609 1.1016 1.1029 1.6498 1.18 1.65 1.3641 1.07 1.07 1.092 1.4627 1.2584 1.43 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 5 5 6 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 15 15 15 16 16 17 15 15 15 18 18 19 13 13 13 14 14 20 1 1 1 4 4 13 14 14 14 22 22 24 23 23 23 26 26 27 25 25 29 26 26 31 30 32 32 32 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 30 30 30 32 33 33 33 33 33 33 5 6 22 6 22 22 3 7 8 7 8 8 4 9 10 9 10 10 11 12 22 12 22 22 16 17 22 17 22 22 18 19 23 19 23 23 14 20 21 20 21 21 4 13 23 13 23 23 22 24 25 24 25 25 26 27 28 27 28 28 29 30 30 31 32 32 33 34 35 36 35 36 36 111.1771 114.2776 104.8293 108.9193 108.2013 109.2069 104.7489 110.3697 110.7807 110.4615 112.7239 107.7708 104.474 110.2207 113.1285 109.3885 111.2155 108.3492 114.0206 111.2284 103.874 109.4286 109.6713 108.3608 109.6018 115.1707 106.5227 108.2118 106.819 110.2076 109.2139 111.3139 103.8884 105.8597 112.071 114.5165 104.2059 110.3919 109.7225 114.7321 110.9459 106.826 102.4805 113.3584 113.4707 113.1265 110.6503 104.0453 103.8364 110.5463 110.5463 110.5463 110.5463 110.6359 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 121.3808 124.5978 113.9059 120.0 120.0 120.0 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 5 5 5 6 6 6 22 22 22 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 16 16 16 17 17 17 22 22 22 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 23 23 15 15 15 18 18 18 19 19 19 1 1 1 4 4 4 13 13 13 14 14 14 22 22 22 24 24 24 23 23 27 27 28 28 25 25 29 29 26 31 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 30 30 32 32 32 2 2 2 2 2 2 2 2 2 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 30 30 30 30 32 32 33 33 33 3 7 8 3 7 8 3 7 8 4 13 23 4 13 23 4 13 23 4 9 10 4 9 10 4 9 10 11 12 22 11 12 22 11 12 22 1 13 23 1 13 23 1 13 23 14 20 21 14 20 21 14 20 21 1 4 23 1 4 23 1 4 23 13 20 21 13 20 21 13 20 21 22 24 25 22 24 25 22 24 25 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 26 27 28 29 30 29 30 29 30 31 32 31 32 33 33 34 35 36 94.2899 -146.8058 -27.5229 -141.917 -23.0127 96.2702 -22.3955 96.5088 -144.2084 41.1127 163.3733 -78.2202 -77.6012 44.6593 163.0658 163.9756 -73.7638 44.6426 -4.3545 113.0619 -125.4628 -123.1968 -5.7804 115.6949 116.1767 -126.407 -4.9316 148.7693 -86.9121 29.4491 30.7822 155.1008 -88.538 -88.8619 35.4567 151.8178 -43.8885 -166.3064 77.3998 -166.1364 71.4458 -44.848 74.4675 -47.9504 -164.2441 71.2939 -52.3846 -169.8575 -166.4355 69.886 -47.5869 -43.9213 -167.5999 74.9272 156.1289 -87.7407 32.401 39.0486 155.1791 -84.6792 -78.2853 37.8451 157.9868 -84.3586 36.4611 157.6304 159.1141 -80.0663 41.103 35.3822 156.2019 -82.6288 -15.6051 102.9707 -134.1809 102.1743 -139.2498 -16.4015 -137.2259 -18.6501 104.1983 -133.4873 107.9369 -14.9115 111.9671 -6.6088 -129.4571 -9.8324 -128.4082 108.7434 -99.0276 140.9724 20.9724 146.5648 26.5648 -93.4352 23.7686 -96.2314 143.7686 -74.4282 101.4225 45.5718 -138.5775 165.5718 -18.5775 -2.7699 177.2301 173.3557 -6.6443 180.0 0.0 166.3792 -73.6207 46.3793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 330 A 315 A 522 330 1052.4139040038 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00203 0.00396 0.00519 0.00755 0.00844 0.01224 0.01316 0.01950 0.02149 0.02154 0.02336 0.02390 0.02569 0.03813 0.04017 0.04309 0.04445 0.04625 0.04684 0.04793 0.04929 0.05049 0.05129 0.05258 0.05340 0.05499 0.05582 0.05647 0.05688 0.05856 0.06079 0.06354 0.06944 0.07074 0.07106 0.07227 0.07283 0.07413 0.07527 0.07589 0.08509 0.08753 0.08984 0.09472 0.09874 0.10136 0.10437 0.10471 0.11170 0.11818 0.12538 0.14444 0.15762 0.15934 0.16033 0.16342 0.17395 0.19209 0.19985 0.20665 0.21543 0.22552 0.22934 0.23154 0.24583 0.25605 0.26100 0.26575 0.27201 0.27485 0.27832 0.28953 0.29572 0.31784 0.32005 0.32267 0.33093 0.33140 0.33286 0.33360 0.33389 0.33505 0.33527 0.33617 0.33831 0.33848 0.33924 0.34073 0.34092 0.34247 0.34595 0.35761 0.37085 0.37171 0.37213 0.37366 0.39131 0.40861 0.49023 0.49843 0.83192 -4.11557737e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.87828 2.08630 2.07108 2.79611 2.91831 2.07588 2.07526 2.89998 2.07306 2.07650 2.07060 2.08495 2.81465 2.87406 2.07916 2.08523 2.80097 2.91344 2.07993 2.07999 3.10064 2.07930 2.08356 3.19776 2.32002 3.12627 2.77455 2.08715 2.08545 2.06484 2.73262 2.30134 2.55559 2.66665 2.07221 2.08031 2.08021 1.93835 2.00337 1.81549 1.88926 1.88842 1.92557 1.81616 1.91608 1.94777 1.92601 1.97604 1.88156 1.83163 1.93491 1.95861 1.93541 1.92598 1.87817 1.98214 1.94171 1.83779 1.89561 1.91764 1.88631 1.92851 2.00532 1.84912 1.88955 1.86610 1.92045 1.90388 1.93200 1.86948 1.85939 1.91655 1.98195 1.83949 1.92303 1.90887 1.98730 1.95017 1.85511 1.79660 1.97870 2.03393 1.96540 1.89773 1.79590 1.74364 2.03024 1.98905 1.84932 1.90236 1.93039 1.90981 1.90706 1.93268 1.90285 1.90241 1.90879 2.10614 2.12729 2.04691 2.19105 1.96097 2.13116 2.02304 1.85800 1.94105 1.94224 1.91898 1.91940 1.88448 1.45633 -2.76554 -0.68045 -2.67687 -0.61554 1.46954 -0.57128 1.49005 -2.70806 0.76656 2.89476 -1.30832 -1.29574 0.83245 2.91256 2.92365 -1.23134 0.84876 0.16331 2.25389 -1.92861 -1.89117 0.19941 2.30010 2.28135 -1.91126 0.18943 2.39653 -1.74157 0.29773 0.30628 2.45137 -1.79252 -1.77315 0.37194 2.41124 -0.65854 -2.79570 1.50896 -2.79935 1.34668 -0.63185 1.41814 -0.71902 -2.69754 1.29811 -0.85299 -2.88608 -2.84108 1.29100 -0.74209 -0.71711 -2.86821 1.38189 2.97423 -1.27792 0.76214 0.91692 2.94796 -1.29516 -1.13140 0.89964 2.93970 -1.72710 0.38249 2.48449 2.51557 -1.65803 0.44397 0.34636 2.45594 -1.72525 0.09201 2.07188 -1.93352 2.15724 -2.14607 0.13172 -2.04641 -0.06654 2.21125 -2.68512 1.48262 -0.59515 1.57882 -0.53663 -2.61440 -0.50878 -2.62423 1.58119 -1.13858 3.06238 0.95883 -3.06916 1.13181 -0.97174 1.18755 -0.89467 -2.99822 -1.32572 1.73257 0.75910 -2.46580 2.84163 -0.38327 0.03928 -3.10339 3.10026 -0.04241 3.13680 -0.00582 3.13857 -1.05452 1.04729 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 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0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00007 0.00007 0.00003 -0.00006 -0.00005 -0.00002 0.00009 0.00001 -0.00005 -0.00007 0.00002 0.00001 -0.00006 -0.00010 0.00006 0.00003 0.00006 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00002 -0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00007 -0.00002 -0.00001 -0.00000 -0.00009 -0.00008 0.00007 -0.00002 -0.00001 0.00015 0.00018 0.00023 0.00018 0.00022 0.00026 0.00020 0.00023 0.00028 -0.00026 -0.00031 -0.00028 -0.00019 -0.00024 -0.00021 -0.00020 -0.00025 -0.00022 0.00035 0.00037 0.00035 0.00043 0.00045 0.00044 0.00040 0.00042 0.00041 -0.00031 -0.00037 -0.00029 -0.00032 -0.00038 -0.00030 -0.00031 -0.00037 -0.00029 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00006 -0.00007 -0.00006 0.00020 0.00018 0.00010 0.00016 0.00013 0.00005 0.00016 0.00014 0.00006 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00009 0.00005 0.00018 0.00009 0.00005 0.00018 0.00006 0.00002 0.00015 -0.00021 -0.00028 -0.00024 -0.00012 -0.00019 -0.00015 -0.00011 -0.00018 -0.00014 -0.00013 -0.00018 -0.00015 -0.00007 -0.00012 -0.00008 0.00002 -0.00003 0.00001 -0.00006 -0.00015 -0.00009 -0.00017 0.00003 -0.00005 -0.00004 -0.00003 -0.00012 -0.00011 0.00008 0.00009 -0.00040 -0.00042 -0.00044 2.87828 2.08631 2.07109 2.79608 2.91833 2.07589 2.07525 2.89998 2.07306 2.07650 2.07060 2.08496 2.81461 2.87406 2.07916 2.08524 2.80098 2.91342 2.07994 2.07999 3.10060 2.07930 2.08356 3.19785 2.32002 3.12628 2.77450 2.08713 2.08544 2.06483 2.73264 2.30134 2.55562 2.66664 2.07220 2.08031 2.08021 1.93832 2.00338 1.81549 1.88922 1.88843 1.92562 1.81614 1.91606 1.94780 1.92596 1.97611 1.88156 1.83161 1.93486 1.95866 1.93541 1.92599 1.87820 1.98217 1.94173 1.83774 1.89560 1.91765 1.88631 1.92854 2.00530 1.84910 1.88953 1.86613 1.92045 1.90389 1.93200 1.86950 1.85937 1.91652 1.98197 1.83948 1.92305 1.90886 1.98731 1.95018 1.85509 1.79652 1.97877 2.03400 1.96543 1.89767 1.79585 1.74361 2.03032 1.98906 1.84927 1.90229 1.93041 1.90982 1.90700 1.93258 1.90291 1.90244 1.90884 2.10615 2.12725 2.04693 2.19103 1.96097 2.13118 2.02307 1.85802 1.94105 1.94226 1.91895 1.91940 1.88446 1.45640 -2.76555 -0.68046 -2.67687 -0.61564 1.46945 -0.57120 1.49003 -2.70807 0.76672 2.89494 -1.30809 -1.29556 0.83267 2.91282 2.92385 -1.23111 0.84905 0.16304 2.25358 -1.92889 -1.89136 0.19917 2.29989 2.28115 -1.91150 0.18922 2.39688 -1.74120 0.29809 0.30671 2.45182 -1.79208 -1.77274 0.37236 2.41165 -0.65885 -2.79606 1.50867 -2.79967 1.34630 -0.63215 1.41783 -0.71939 -2.69784 1.29810 -0.85302 -2.88610 -2.84111 1.29095 -0.74212 -0.71717 -2.86829 1.38182 2.97443 -1.27774 0.76224 0.91708 2.94809 -1.29511 -1.13124 0.89978 2.93976 -1.72711 0.38251 2.48450 2.51559 -1.65798 0.44401 0.34633 2.45594 -1.72525 0.09209 2.07193 -1.93334 2.15733 -2.14602 0.13190 -2.04636 -0.06652 2.21140 -2.68533 1.48234 -0.59539 1.57869 -0.53682 -2.61455 -0.50889 -2.62440 1.58105 -1.13871 3.06220 0.95868 -3.06922 1.13169 -0.97182 1.18758 -0.89469 -2.99821 -1.32578 1.73242 0.75901 -2.46598 2.84166 -0.38332 0.03924 -3.10342 3.10014 -0.04252 3.13688 -0.00573 3.13817 -1.05494 1.04686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001499 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.885218e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 3 4 4 4 13 13 13 13 14 14 14 14 15 15 22 23 23 25 25 25 26 26 30 30 32 33 33 33 2 5 6 22 3 7 8 4 9 10 11 12 22 15 16 17 22 15 18 19 23 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.5231 1.104 1.096 1.4796 1.5443 1.0985 1.0982 1.5346 1.097 1.0988 1.0957 1.1033 1.4895 1.5209 1.1002 1.1035 1.4822 1.5417 1.1007 1.1007 1.6408 1.1003 1.1026 1.6922 1.2277 1.6544 1.4682 1.1045 1.1036 1.0927 1.446 1.2178 1.3524 1.4111 1.0966 1.1009 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 5 5 6 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 15 15 15 16 16 17 15 15 15 18 18 19 13 13 13 14 14 20 1 1 1 4 4 13 14 14 14 22 22 24 23 23 23 26 26 27 25 25 29 26 26 31 30 32 32 32 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 30 30 30 32 33 33 33 33 33 33 5 6 22 6 22 22 3 7 8 7 8 8 4 9 10 9 10 10 11 12 22 12 22 22 16 17 22 17 22 22 18 19 23 19 23 23 14 20 21 20 21 21 4 13 23 13 23 23 22 24 25 24 25 25 26 27 28 27 28 28 29 30 30 31 32 32 33 34 35 36 35 36 36 111.0595 114.7845 104.0197 108.2465 108.1985 110.3272 104.0585 109.7833 111.5987 110.3523 113.2188 107.8057 104.9447 110.8623 112.22 110.891 110.3507 107.6113 113.5682 111.2519 105.2976 108.6107 109.8724 108.0775 110.4952 114.8963 105.9469 108.2634 106.9196 110.0334 109.0843 110.6953 107.1132 106.5354 109.8104 113.5573 105.395 110.1814 109.3703 113.864 111.7368 106.2898 102.9374 113.3709 116.5355 112.6092 108.7317 102.8974 99.903 116.324 113.964 105.9584 108.9973 110.6034 109.4241 109.2662 110.7344 109.0252 109.0 109.3653 120.6727 121.8845 117.2794 125.5381 112.3553 122.1066 115.9116 106.4557 111.2139 111.282 109.9493 109.9733 107.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 5 5 5 6 6 6 22 22 22 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 16 16 16 17 17 17 22 22 22 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 23 23 15 15 15 18 18 18 19 19 19 1 1 1 4 4 4 13 13 13 14 14 14 22 22 22 24 24 24 23 23 27 27 28 28 25 25 29 29 26 31 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 30 30 32 32 2 2 2 2 2 2 2 2 2 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 30 30 30 30 32 32 33 33 3 7 8 3 7 8 3 7 8 4 13 23 4 13 23 4 13 23 4 9 10 4 9 10 4 9 10 11 12 22 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0317066118 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 0 0 0 0 0 0 188.93419999999998 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0.000000 1.523121 0.000000 2.418161 1.544302 0.000000 2.322630 2.441764 1.534605 0.000000 1.104021 2.178819 2.867041 2.652692 0.000000 1.095969 2.218244 3.384954 3.299923 1.782614 0.000000 2.158525 1.098509 2.184400 3.100508 3.059852 2.433533 0.000000 2.181128 1.098178 2.219926 3.286356 2.422812 2.743005 1.774965 0.000000 3.233982 2.189736 1.097014 2.181532 3.870370 4.051966 2.326045 2.892637 0.000000 3.114263 2.208111 1.098838 2.176079 3.224960 4.139119 2.996041 2.400468 1.772094 0.000000 3.278894 3.325558 2.213651 1.095712 3.703830 4.143494 3.763164 4.238063 2.384168 2.833953 0.000000 2.720031 3.040876 2.190826 1.103307 2.585195 3.746390 3.912568 3.635841 3.023569 2.347719 1.785912 0.000000 2.475120 3.724424 3.734470 2.472420 2.617244 2.823210 4.235425 4.537475 4.406443 4.425006 2.867182 2.565235 0.000000 3.892483 4.620402 4.378751 3.264119 4.564977 4.064623 4.631582 5.683397 4.469467 5.323641 2.894128 3.925760 2.436180 0.000000 3.753067 4.750336 4.422869 2.997031 4.059587 4.089092 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7.687687 5.992265 6.918960 5.046072 3.545913 4.772004 4.594188 6.129991 2.759978 4.026048 4.971923 5.689808 4.923081 3.507078 4.107235 2.547475 1.446042 3.364117 2.633420 2.175619 0.000000 5.574880 6.463952 6.966867 6.248668 6.332357 4.975069 6.080947 7.372272 7.043623 8.018790 6.217339 6.939905 4.746846 3.551561 4.472698 4.134311 5.769275 2.576127 4.192758 4.425508 5.484730 4.972934 3.824891 4.694344 2.940884 2.370921 3.862757 2.559796 3.300853 1.217814 0.000000 6.709283 7.165235 7.568608 7.133910 7.663854 6.189207 6.498261 8.101205 7.319329 8.666934 6.924649 8.034417 6.299553 4.523642 5.870702 5.917517 7.395213 3.750867 4.742493 6.054021 6.700290 6.101320 4.553834 4.905586 3.704075 2.325406 4.382471 3.948787 2.477481 1.352359 2.250025 0.000000 7.833704 8.429608 8.813600 8.238216 8.717401 7.276770 7.824140 9.370508 8.610955 9.906389 7.986650 9.067256 7.129703 5.351697 6.569358 6.672359 8.196233 4.415240 5.532830 6.532708 7.417524 7.162695 5.685133 6.151093 4.884111 3.624893 5.640492 4.908870 3.887227 2.342649 2.627048 1.411130 0.000000 8.703577 9.176009 9.519487 9.025112 9.632903 8.169557 8.494995 10.115876 9.214003 10.614770 8.713034 9.904109 8.093279 6.185552 7.482957 7.690744 9.173738 5.315889 6.233486 7.489944 8.268936 8.030544 6.474934 6.786568 5.710568 4.341958 6.386303 5.858008 4.358282 3.239249 3.698375 2.017529 1.096567 0.000000 7.905547 8.599402 8.844726 8.098549 8.726964 7.438022 8.105338 9.588410 8.680188 9.917076 7.762993 8.858208 6.864466 5.000673 6.118860 6.467567 7.898446 4.011156 5.102786 5.956675 6.919234 7.071150 5.647193 6.189260 5.102753 3.992938 6.001743 5.058610 4.381360 2.657528 2.631746 2.080239 1.100851 1.799463 0.000000 8.010399 8.713450 9.252335 8.679691 8.838645 7.331981 8.127423 9.592061 9.148309 10.339121 8.544957 9.458486 7.358268 5.869609 6.952015 6.750698 8.388948 4.874895 6.217072 6.832651 7.888922 7.478428 6.131805 6.727298 5.120172 3.995074 5.820320 4.945948 4.403139 2.655583 2.622985 2.081027 1.100801 1.799686 1.780868 0.000000 C11H21BNO2(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 0 0 0 0 0 0 188.93419999999998 AuxInfo=1/0/N:33,2,3,15,26,14,25,1,4,13,30,23,22,31,32/E:(2,3)(8,9)/CRV:5.3,11.3,12.4,13.4,14.1/rA:36nCCCCHHHHHHHHCCCHHHHHHN4B4HCC3HHHC3O1OCHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;s23;s25;s25;s25;s26;s26;s30;s30;s32;s33;s33;s33;/rC:2.4997,-.7221,-1.1697;3.054,-1.8064,-.2549;3.5632,-1.0313,.9799;3.0493,.4018,.7872;3.3033,-.2597,-1.7691;1.7109,-1.0565,-1.8531;2.2497,-2.4972,.0326;3.8384,-2.3926,-.752;3.1677,-1.4676,1.9055;4.6597,-1.0377,1.0514;2.6499,.8508,1.7034;3.8399,1.0599,.3883;1.6818,1.5973,-.8902;-.0421,1.4489,.8248;.9358,2.4268,.1435;1.0337,1.3834,-1.7531;2.6161,2.0506,-1.2633;-1.0408,1.5688,.378;-.147,1.6858,1.8946;.4435,3.2835,-.3408;1.6569,2.8503,.8621;1.973,.2989,-.2372;.5157,-.0679,.5408;.818,-.7307,1.5289;-.4346,-.9521,-.4849;-1.7401,-1.1909,.143;.0514,-1.9234,-.6857;-.5867,-.4153,-1.437;-1.8499,-1.9359,.9348;-2.9011,-.3919,-.1808;-2.9361,.5044,-1.0044;-3.9874,-.7462,.5426;-5.1636,-.0086,.2902;-5.9367,-.4217,.9492;-5.0175,1.0607,.507;-5.4763,-.1025,-.761; 1.2499566 0.2947319 0.2676159 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 329 329 329 329 329 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 329 329 329 329 329 MxSgAt= 36 MxSgA2= 36. 1 0.7587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C H H H H H H H H C C C H H H H H H N B H C C H H H C O O C H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 14 11 1 13 13 1 1 1 13 17 17 13 1 1 1 0.00031 0.00024 -0.00011 0.00113 -0.00000 -0.00010 -0.00001 -0.00001 0.00006 0.00006 -0.00002 0.00010 0.00195 0.00003 0.00191 -0.00002 0.00012 0.00055 0.00030 0.00010 -0.00001 0.01532 0.07177 -0.00007 -0.02077 0.12163 0.01782 0.00185 -0.01009 -0.04948 0.07567 0.00265 -0.00148 -0.00001 0.00123 0.00069 0.34925 0.26580 -0.11845 1.27158 -0.01095 -0.44043 -0.03153 -0.02473 0.28847 0.28998 -0.08146 0.43098 2.18964 0.03696 2.14652 -0.07328 0.52833 2.45367 1.35638 0.46145 -0.05262 4.94889 102.94301 -0.29401 -23.34786 136.74068 79.64851 8.26245 -45.11018 -55.62217 -45.86898 -1.60649 -1.66897 -0.02788 5.48484 3.08761 0.12462 0.09484 -0.04227 0.45373 -0.00391 -0.15716 -0.01125 -0.00882 0.10293 0.10347 -0.02907 0.15378 0.78132 0.01319 0.76593 -0.02615 0.18852 0.87553 0.48399 0.16466 -0.01878 1.76589 36.73263 -0.10491 -8.33110 48.79247 28.42057 2.94825 -16.09643 -19.84737 -16.36719 -0.57324 -0.59553 -0.00995 1.95713 1.10174 0.11650 0.08866 -0.03951 0.42415 -0.00365 -0.14691 -0.01052 -0.00825 0.09622 0.09673 -0.02717 0.14376 0.73038 0.01233 0.71600 -0.02444 0.17623 0.81846 0.45244 0.15392 -0.01755 1.65077 34.33809 -0.09807 -7.78801 45.61178 26.56788 2.75606 -15.04714 -18.55356 -15.30025 -0.53587 -0.55671 -0.00930 1.82955 1.02992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.003889 0.002922 0.002148 0.002542 0.002208 0.004921 0.002447 0.001322 0.001522 0.001027 0.001483 0.001785 0.001744 -0.001939 0.000726 0.001166 0.001402 -0.000931 -0.001151 0.000103 0.000468 0.022494 -0.002408 0.000812 -0.000847 -0.320676 0.008121 -0.002867 -0.048135 0.007814 -0.277089 -0.044826 0.003501 0.003079 0.002775 0.006191 -0.003718 -0.000860 -0.000935 -0.001691 -0.001387 -0.003995 0.000661 -0.000233 -0.000935 -0.000435 -0.001504 -0.000964 -0.000369 0.006278 0.001198 -0.000261 -0.000409 0.004765 0.002789 0.000963 0.000291 -0.011059 0.000997 -0.009666 -0.013158 -0.058065 -0.004479 0.001548 0.040167 0.001711 -0.189283 -0.024000 -0.003370 -0.001607 -0.001637 -0.002876 -0.000171 -0.002061 -0.001213 -0.000852 -0.000821 -0.000925 -0.003108 -0.001090 -0.000586 -0.000592 0.000022 -0.000821 -0.001375 -0.004339 -0.001924 -0.000905 -0.000993 -0.003834 -0.001638 -0.001066 -0.000759 -0.011435 0.001411 0.008854 0.014005 0.378741 -0.003642 0.001319 0.007968 -0.009525 0.466372 0.068826 -0.000131 -0.001472 -0.001138 -0.003315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.000157 -0.002391 -0.001401 -0.000719 -0.000088 0.000386 -0.004257 -0.001377 -0.001843 -0.000825 0.000418 0.000057 0.002588 0.003221 0.002601 0.001952 0.001107 0.002429 0.002079 0.001332 0.001508 0.002233 0.032429 0.002926 0.036693 0.158833 -0.007952 0.002321 -0.003437 -0.013891 0.166850 0.013312 0.000485 0.000417 -0.001312 0.000168 0.000403 0.000231 0.001289 0.002343 -0.001151 -0.003829 -0.000052 -0.000278 0.002239 0.000711 0.001924 0.000609 -0.001011 0.001052 0.000653 -0.001218 -0.000149 -0.000095 0.000877 0.000065 0.000861 -0.002676 0.030270 0.007501 0.026904 0.252395 -0.009612 -0.003999 0.015587 0.000103 0.333351 0.026103 -0.002167 -0.001215 -0.003009 0.000170 0.001788 0.000145 -0.000631 -0.000880 0.000124 0.000407 0.000095 0.000206 -0.001387 -0.000341 0.000229 -0.000041 -0.000978 0.003841 0.000787 -0.000984 -0.000126 -0.001417 0.002927 0.000054 0.000889 0.000663 0.031685 0.001931 0.036182 0.510090 0.002956 -0.009456 -0.026726 -0.004866 0.438362 0.071000 0.000674 -0.000215 0.000645 -0.000763 0.0012 0.9231 -0.3847 -0.1272 0.3817 0.9155 0.9919 0.0479 0.1179 -0.0045 5.0E-4 0.0039 -0.599 0.07 0.529 -0.214 0.025 0.189 -0.2 0.023 0.177 1 C 13 -0.3072 -0.5958 0.742 0.3085 0.6753 0.6699 0.9002 -0.4347 0.0237 -0.0023 -0.0018 0.0041 -0.305 -0.243 0.548 -0.109 -0.087 0.195 -0.102 -0.081 0.183 2 C 13 -0.1108 0.489 0.8652 0.4553 0.7988 -0.3931 0.8834 -0.3504 0.3112 -0.0017 -0.0014 0.0032 -0.233 -0.191 0.424 -0.083 -0.068 0.151 -0.078 -0.064 0.141 3 C 13 -0.2545 0.6309 0.7329 0.4239 0.754 -0.5018 0.8692 -0.183 0.4594 -0.0024 -0.0015 0.0039 -0.325 -0.202 0.528 -0.116 -0.072 0.188 -0.108 -0.068 0.176 4 C 13 -0.0941 0.9252 -0.3677 0.3071 0.3783 0.8733 0.947 -0.0308 -0.3197 -0.0014 -0.0012 0.0026 -0.761 -0.625 1.387 -0.272 -0.223 0.495 -0.254 -0.209 0.463 5 H 1 -0.1725 0.9326 -0.3171 0.4079 0.3607 0.8388 0.8966 0.0154 -0.4426 -0.0042 -0.0026 0.0068 -2.244 -1.394 3.637 -0.801 -0.497 1.298 -0.748 -0.465 1.213 6 H 1 -0.0723 -0.1066 0.9917 0.6263 0.7689 0.1283 0.7762 -0.6304 -0.0112 -0.0031 -0.0028 0.0059 -1.662 -1.489 3.151 -0.593 -0.531 1.124 -0.554 -0.497 1.051 7 H 1 -0.0872 -0.3447 0.9347 0.5059 0.793 0.3396 0.8582 -0.5024 -0.1052 -0.0011 -0.001 0.0022 -0.608 -0.546 1.154 -0.217 -0.195 0.412 -0.203 -0.182 0.385 8 H 1 -0.1373 0.6415 0.7547 0.6369 0.6407 -0.4287 0.7586 -0.4218 0.4966 -0.0022 -0.0018 0.004 -1.159 -0.981 2.141 -0.414 -0.35 0.764 -0.387 -0.327 0.714 9 H 1 -0.1745 0.3806 0.9081 0.4791 0.8385 -0.2594 0.8602 -0.3898 0.3287 -9.0E-4 -8.0E-4 0.0017 -0.465 -0.428 0.892 -0.166 -0.153 0.318 -0.155 -0.143 0.298 10 H 1 -0.1908 0.9775 0.0901 -0.5411 -0.1813 0.8212 0.819 0.1079 0.5635 -0.0016 -0.0013 0.0029 -0.835 -0.692 1.527 -0.298 -0.247 0.545 -0.278 -0.231 0.509 11 H 1 -0.1583 0.7365 0.6577 -0.1487 -0.6763 0.7215 0.9761 0.0164 0.2165 -0.001 -9.0E-4 0.0019 -0.54 -0.484 1.025 -0.193 -0.173 0.366 -0.18 -0.162 0.342 12 H 1 -0.4132 0.8024 0.4307 0.4419 -0.2369 0.8652 0.7962 0.5478 -0.2567 -0.0022 -0.0016 0.0039 -0.299 -0.218 0.517 -0.107 -0.078 0.184 -0.1 -0.073 0.172 13 C 13 -0.0029 -0.3074 0.9516 0.9521 -0.2918 -0.0913 0.3058 0.9057 0.2935 -0.0056 -0.003 0.0086 -0.749 -0.406 1.155 -0.267 -0.145 0.412 -0.25 -0.135 0.385 14 C 13 -0.0417 -0.2 0.9789 0.7478 -0.656 -0.1022 0.6626 0.7278 0.177 -0.0021 -0.0016 0.0038 -0.284 -0.221 0.504 -0.101 -0.079 0.18 -0.095 -0.074 0.168 15 C 13 -0.3534 0.8092 0.4694 0.546 -0.229 0.8058 0.7596 0.5411 -0.3609 -0.0017 -0.0015 0.0031 -0.899 -0.774 1.673 -0.321 -0.276 0.597 -0.3 -0.258 0.558 16 H 1 -0.1439 0.4359 0.8884 -0.4087 0.7914 -0.4545 0.9012 0.4285 -0.0643 -0.001 -9.0E-4 0.0019 -0.55 -0.485 1.035 -0.196 -0.173 0.369 -0.183 -0.162 0.345 17 H 1 -0.1145 0.1874 0.9756 0.935 -0.3114 0.1696 0.3355 0.9316 -0.1396 -0.0041 -0.0018 0.0059 -2.185 -0.937 3.122 -0.78 -0.334 1.114 -0.729 -0.313 1.042 18 H 1 0.1101 -0.4726 0.8744 0.9336 -0.2525 -0.254 0.3409 0.8443 0.4134 -0.0031 -0.002 0.0051 -1.659 -1.041 2.7 -0.592 -0.372 0.964 -0.553 -0.347 0.901 19 H 1 -0.098 0.0377 0.9945 0.8025 -0.5879 0.1014 0.5885 0.808 0.0274 -0.0011 -9.0E-4 0.0019 -0.571 -0.461 1.032 -0.204 -0.165 0.368 -0.19 -0.154 0.344 20 H 1 0.0011 -0.4967 0.8679 0.7398 -0.5835 -0.3349 0.6728 0.6425 0.3668 -0.0013 -0.0011 0.0024 -0.676 -0.593 1.269 -0.241 -0.212 0.453 -0.225 -0.198 0.423 21 H 1 0.0996 -0.6075 0.788 -0.004 0.7917 0.6109 0.995 0.0641 -0.0764 -0.0123 -0.0106 0.0228 -0.474 -0.407 0.881 -0.169 -0.145 0.314 -0.158 -0.136 0.294 22 N 14 0.7387 -0.6734 -0.0296 -0.373 -0.4451 0.8141 0.5614 0.5903 0.58 -0.0332 -0.0298 0.063 -5.681 -5.099 10.78 -2.027 -1.819 3.847 -1.895 -1.701 3.596 23 B 11 -0.2528 0.9675 0.0014 0.8166 0.2142 -0.536 0.5189 0.1343 0.8442 -0.0104 -0.0033 0.0138 -5.564 -1.784 7.348 -1.985 -0.637 2.622 -1.856 -0.595 2.451 24 H 1 -0.4975 0.8246 -0.2692 -0.6749 -0.173 0.7173 0.545 0.5386 0.6426 -0.0471 -0.02 0.0671 -6.321 -2.689 9.01 -2.256 -0.959 3.215 -2.109 -0.897 3.005 25 C 13 0.8159 0.3276 -0.4764 -0.5173 0.7816 -0.3485 0.2582 0.5308 0.8072 -0.4043 -0.3906 0.7949 -54.25 -52.418 106.668 -19.358 -18.704 38.062 -18.096 -17.485 35.581 26 C 13 0.5712 0.4896 0.6588 0.0272 0.7909 -0.6113 0.8203 -0.3671 -0.4385 -0.0098 -0.007 0.0168 -5.218 -3.755 8.973 -1.862 -1.34 3.202 -1.741 -1.252 2.993 27 H 1 0.2625 0.6335 0.7278 0.9219 -0.3874 0.0046 -0.2849 -0.6698 0.6857 -0.0084 -0.0039 0.0122 -4.457 -2.061 6.518 -1.591 -0.735 2.326 -1.487 -0.687 2.174 28 H 1 0.9627 -0.0415 -0.2673 0.2499 0.5149 0.82 -0.1036 0.8562 -0.5061 -0.0523 -0.0041 0.0564 -27.913 -2.169 30.081 -9.96 -0.774 10.734 -9.311 -0.723 10.034 29 H 1 0.3765 0.5797 0.7226 -0.5216 -0.512 0.6825 0.7656 -0.6339 0.1096 -0.0134 -0.006 0.0193 -1.795 -0.799 2.594 -0.64 -0.285 0.926 -0.599 -0.267 0.865 30 C 13 0.021 0.8907 -0.4541 0.946 -0.1647 -0.2792 0.3235 0.4237 0.8461 -0.4088 -0.4045 0.8134 29.584 29.271 -58.855 10.556 10.445 -21.001 9.868 9.764 -19.632 31 O 17 0.0565 0.8734 -0.4836 0.9815 -0.1373 -0.1333 0.1828 0.4672 0.8651 -0.0625 -0.0502 0.1127 4.519 3.635 -8.154 1.612 1.297 -2.909 1.507 1.212 -2.72 32 O 17 -0.1477 0.9504 -0.2739 0.3939 0.3105 0.8651 0.9072 0.0199 -0.4202 -0.0036 -9.0E-4 0.0045 -0.488 -0.117 0.606 -0.174 -0.042 0.216 -0.163 -0.039 0.202 33 C 13 0.1695 0.4916 0.8542 -0.1971 0.8661 -0.4594 0.9656 0.0905 -0.2436 -0.0018 -0.0016 0.0034 -0.98 -0.847 1.827 -0.35 -0.302 0.652 -0.327 -0.283 0.61 34 H 1 0.4882 0.0702 0.8699 0.1617 0.9722 -0.1692 0.8576 -0.2233 -0.4633 -0.0028 -0.002 0.0047 -1.48 -1.05 2.53 -0.528 -0.375 0.903 -0.494 -0.35 0.844 35 H 1 2.67527005e+00 -6.45192235e-01 -1.55538488e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 6 6 6 1 1 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 7 5 1 6 6 1 1 1 6 8 8 6 1 1 1 0.000993950 -0.007655989 0.001204800 -0.000133533 -0.002222677 0.000043865 -0.000132305 0.000212115 -0.000290445 -0.001165363 0.001145046 0.000655737 -0.000329329 0.000354176 -0.000757263 0.002185342 -0.006952074 0.001381565 0.001525416 0.000187094 -0.000167125 -0.000289336 0.000500334 -0.000036186 0.001079858 -0.000700035 -0.000185143 -0.000134595 0.000403563 0.000057062 0.000338846 -0.000651628 -0.000126666 -0.000885305 0.001193698 -0.000310266 -0.001882511 -0.000984012 0.001119100 -0.012719442 -0.008962774 0.002818417 -0.000869772 0.000069162 -0.000423689 -0.000154258 -0.000034718 -0.000042457 0.000458571 0.000581919 0.000313635 0.001784533 -0.001417324 -0.002935682 0.001797792 -0.000217959 0.000787190 0.000143832 -0.000482869 -0.000265390 0.000099039 -0.000778925 -0.000065760 0.004253605 -0.005808381 0.000847726 -0.012190054 0.012946286 0.012647648 0.013975398 -0.001854017 -0.018629965 -0.010744717 -0.052607265 0.020775991 0.005875232 0.105404825 -0.055614421 0.016657286 0.001140498 0.008075994 -0.014301510 -0.001940275 0.017138753 0.004014960 -0.001120915 -0.000787742 -0.040909803 0.002675767 0.015385419 0.047001227 0.010864434 -0.025594671 -0.011364070 -0.042018951 0.026582328 0.022293371 -0.012841389 -0.002189989 0.011291006 0.015852975 -0.008022760 -0.018085981 -0.006086126 -0.010846530 -0.009477378 0.001806410 0.017456921 0.105404825 0.016496359 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7578 0.7568 0.7570 0.7569 0.7570 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 open 1 1 1 -661.187298978389 -661.187319685404 -0.000020707015 -661.187320978806 -0.000001293403 -661.187321015712 -0.000000036906 -661.187321025336 -0.000000009623 -661.187321026407 -0.000000001071 -661.187321026779 -0.000000000372 -661.187321026862 -0.000000000083 -661.187321026888 -0.000000000026 -661.187321026893 -0.000000000004 -661.187321027 10 0.7569 6.539235062977e+02 -3.638014904512e+03 1.271526868751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637682 LenY= 1572528341 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. 0.7569 (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 31 32 33 34 35 36 C C C C H H H H H H H H C C C H H H H H H N B H C C H H H C O O C H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 14 11 1 13 13 1 1 1 13 17 17 13 1 1 1 -0.00036 0.00002 -0.00005 0.00224 0.00003 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00006 0.00031 -0.00024 -0.00383 -0.00001 -0.00000 0.00007 0.00009 0.00078 -0.00002 -0.00002 0.01222 0.06007 -0.00086 -0.02180 0.14344 0.01216 0.00368 -0.01119 -0.04812 0.05753 0.00583 -0.00253 0.00001 0.00129 0.00132 -0.39959 0.02214 -0.05975 2.52105 0.13163 0.06637 0.00646 -0.01165 0.01359 0.05428 0.27220 1.38167 -0.26601 -4.30121 -0.01470 -0.01537 0.29590 0.40310 3.48204 -0.10772 -0.09205 3.94936 86.15888 -3.83914 -24.50948 161.25033 54.37164 16.45763 -50.01404 -54.09525 -34.87494 -3.53392 -2.84753 0.05406 5.78540 5.88480 -0.14258 0.00790 -0.02132 0.89957 0.04697 0.02368 0.00230 -0.00416 0.00485 0.01937 0.09713 0.49301 -0.09492 -1.53478 -0.00525 -0.00549 0.10558 0.14384 1.24248 -0.03844 -0.03285 1.40923 30.74363 -1.36990 -8.74559 57.53813 19.40115 5.87249 -17.84625 -19.30253 -12.44424 -1.26099 -1.01607 0.01929 2.06437 2.09984 -0.13329 0.00739 -0.01993 0.84093 0.04391 0.02214 0.00215 -0.00389 0.00453 0.01811 0.09080 0.46087 -0.08873 -1.43473 -0.00490 -0.00513 0.09870 0.13446 1.16148 -0.03593 -0.03071 1.31737 28.73951 -1.28060 -8.17548 53.78732 18.13643 5.48968 -16.68289 -18.04423 -11.63303 -1.17879 -0.94983 0.01803 1.92980 1.96296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.002755 0.002571 0.001892 0.003451 0.001514 0.002818 0.002860 0.001345 0.001455 0.001086 0.001306 0.001336 0.000986 -0.000118 0.000045 0.000387 0.000674 -0.003377 -0.001121 -0.000402 0.000153 0.015969 -0.000113 0.003508 -0.003551 -0.353047 0.008258 -0.001298 -0.053195 0.004175 -0.232685 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2.30498 2.33677 2.34590 2.36542 2.36908 2.39890 2.41027 2.41602 2.42441 2.43626 2.45858 2.47237 2.49391 2.50706 2.52650 2.56181 2.57411 2.59552 2.61771 2.62501 2.66583 2.69268 2.70296 2.71507 2.73380 2.75410 2.75897 2.76508 2.76663 2.78443 2.79263 2.80717 2.83225 2.83990 2.85224 2.89734 2.90671 2.92534 2.94704 2.95787 2.99377 3.00880 3.01090 3.02489 3.02818 3.05327 3.06246 3.08324 3.09378 3.10043 3.11045 3.14199 3.15301 3.17635 3.20024 3.20673 3.24789 3.27504 3.31957 3.33132 3.55956 3.75932 3.78941 2-A. 1.98674480e+00 -9.00661500e-02 -2.10501676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0498 -0.2289 -0.5350 5.0832 -77.1115 -92.0671 -94.4934 0.4406 -5.0029 1.5468 10.7792 -4.1764 -6.6027 0.4406 -5.0029 1.5468 -34.2448 -0.7641 -7.0575 2.5833 0.9152 8.3432 4.1455 0.2206 -3.0361 -4.7127 -3704.7302 -932.7295 -440.4953 -27.5445 -44.9488 -5.9591 -12.0838 -7.0698 -0.5057 -867.8361 -785.1737 -226.8659 24.5360 -6.8573 7.0191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -661.187321 0.756881 0. 0.750033 6.34E-9 6.316E-6 -1.6340135,6.3627324,-4.7287189,-4.1689971,2.757515,-2.5504931 C01 [X(C11H21B1N1O2)] 0.9509833 -1.7483932 0.1957792 0.000000025 -0.000000067 -0.000021970 0.000009232 -0.000005599 0.000010597 -0.000003949 -0.000000351 -0.000005756 0.000000071 0.000004160 0.000005531 0.000005173 -0.000001470 0.000002056 0.000003582 -0.000003273 0.000003882 -0.000001641 -0.000001695 -0.000005677 0.000002254 0.000003543 -0.000001559 -0.000000700 0.000006366 0.000000090 -0.000004500 0.000001782 -0.000003504 -0.000005496 -0.000003137 0.000002865 -0.000002337 -0.000004061 0.000001942 -0.000004763 0.000013705 -0.000001452 0.000004835 -0.000008944 0.000012412 0.000000956 -0.000000537 -0.000003333 -0.000001120 -0.000000347 0.000004182 -0.000001078 0.000000116 0.000003444 -0.000000445 0.000002334 0.000000947 -0.000002376 -0.000000662 0.000001150 -0.000002825 0.000000188 0.000002424 -0.000000939 0.000000151 0.000004405 0.000008883 -0.000007207 0.000007409 -0.000015069 0.000013236 -0.000017267 0.000004590 -0.000005280 0.000000264 0.000004445 0.000022923 0.000003447 0.000012487 -0.000014873 0.000007310 -0.000002254 -0.000003556 -0.000005773 -0.000002324 -0.000005365 -0.000005484 -0.000003027 -0.000002593 -0.000001371 0.000000957 -0.000008654 0.000004102 0.000000935 -0.000006308 0.000002506 -0.000007925 0.000010482 -0.000011044 0.000010284 0.000004969 0.000001786 -0.000002337 -0.000001873 0.000001963 -0.000000963 0.000002324 0.000001549 -0.000002642 -0.000000428 -0.000002071 188.93419999999998 AuxInfo=1/0/N:33,2,3,15,26,14,25,1,4,13,30,23,22,31,32/E:(2,3)(8,9)/CRV:5.3,11.3,12.4,13.4,14.1/rA:36nCCCCHHHHHHHHCCCHHHHHHN4B4HCC3HHHC3O1OCHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;s23;s25;s25;s25;s26;s26;s30;s30;s32;s33;s33;s33;/rC:1.1681,-.0842,1.2566;2.4632,-.045,.456;2.1128,-.773,-.8601;.5905,-.9614,-.815;1.0628,-1.0429,1.794;1.0508,.7299,1.9809;2.7434,.9976,.253;3.2912,-.5148,1.0034;2.407,-.1719,-1.7294;2.616,-1.7463,-.9433;.0945,-.7507,-1.7691;.3233,-1.9837,-.4975;-1.2363,-.3672,.7415;-1.7221,1.3394,-.9279;-2.2154,-.0089,-.3658;-1.4139,.2572,1.6298;-1.2547,-1.4255,1.0533;-2.3163,2.153,-.4847;-1.8837,1.3899,-2.0154;-3.2414,.0226,.0303;-2.2045,-.7999,-1.1338;.1079,-.0128,.2269;-.1486,1.4981,-.4906;.6653,1.5795,-1.4061;.1201,2.681,.6343;-.1956,3.9907,.0506;1.1837,2.6663,.9316;-.5112,2.5233,1.5256;.4891,4.4657,-.6562;-1.4555,4.6548,.301;-2.3426,4.2402,1.025;-1.5618,5.8254,-.3679;-2.7674,6.5347,-.1818;-2.6869,7.4475,-.784;-3.6337,5.9415,-.5127;-2.9185,6.7949,.8771; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 102 C1[X(C11H21BNO2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.93419999999998 AuxInfo=1/0/N:33,2,3,15,26,14,25,1,4,13,30,23,22,31,32/E:(2,3)(8,9)/CRV:5.3,11.3,12.4,13.4,14.1/rA:36nCCCCHHHHHHHHCCCHHHHHHN4B4HCC3HHHC3O1OCHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;s23;s25;s25;s25;s26;s26;s30;s30;s32;s33;s33;s33;/rC:1.1681,-.0842,1.2566;2.4632,-.045,.456;2.1128,-.773,-.8601;.5905,-.9614,-.815;1.0628,-1.0429,1.794;1.0508,.7299,1.9809;2.7434,.9976,.253;3.2912,-.5148,1.0034;2.407,-.1719,-1.7294;2.616,-1.7463,-.9433;.0945,-.7507,-1.7691;.3233,-1.9837,-.4975;-1.2363,-.3672,.7415;-1.7221,1.3394,-.9279;-2.2154,-.0089,-.3658;-1.4139,.2572,1.6298;-1.2547,-1.4255,1.0533;-2.3163,2.153,-.4847;-1.8837,1.3899,-2.0154;-3.2414,.0226,.0303;-2.2045,-.7999,-1.1338;.1079,-.0128,.2269;-.1486,1.4981,-.4906;.6653,1.5795,-1.4061;.1201,2.681,.6343;-.1956,3.9907,.0506;1.1837,2.6663,.9316;-.5112,2.5233,1.5256;.4891,4.4657,-.6562;-1.4555,4.6548,.301;-2.3426,4.2402,1.025;-1.5618,5.8254,-.3679;-2.7674,6.5347,-.1818;-2.6869,7.4475,-.784;-3.6337,5.9415,-.5127;-2.9185,6.7949,.8771; 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 31 32 33 34 35 36 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 14 11 1 12 12 1 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 2 3 1 0 0 1 1 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "9N_COOMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 3 4 4 4 13 13 13 13 14 14 14 14 15 15 22 23 23 25 25 25 26 26 30 30 32 33 33 33 2 5 6 22 3 7 8 4 9 10 11 12 22 15 16 17 22 15 18 19 23 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.5231 1.104 1.096 1.4796 1.5443 1.0985 1.0982 1.5346 1.097 1.0988 1.0957 1.1033 1.4895 1.5209 1.1002 1.1035 1.4822 1.5417 1.1007 1.1007 1.6408 1.1003 1.1026 1.6922 1.2277 1.6544 1.4682 1.1045 1.1036 1.0927 1.446 1.2178 1.3524 1.4111 1.0966 1.1009 1.1008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 5 5 6 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 15 15 15 16 16 17 15 15 15 18 18 19 13 13 13 14 14 20 1 1 1 4 4 13 14 14 14 22 22 24 23 23 23 26 26 27 25 25 29 26 26 31 30 32 32 32 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 30 30 30 32 33 33 33 33 33 33 5 6 22 6 22 22 3 7 8 7 8 8 4 9 10 9 10 10 11 12 22 12 22 22 16 17 22 17 22 22 18 19 23 19 23 23 14 20 21 20 21 21 4 13 23 13 23 23 22 24 25 24 25 25 26 27 28 27 28 28 29 30 30 31 32 32 33 34 35 36 35 36 36 111.0595 114.7845 104.0197 108.2465 108.1985 110.3272 104.0585 109.7833 111.5987 110.3523 113.2188 107.8057 104.9447 110.8623 112.22 110.891 110.3507 107.6113 113.5682 111.2519 105.2976 108.6107 109.8724 108.0775 110.4952 114.8963 105.9469 108.2634 106.9196 110.0334 109.0843 110.6953 107.1132 106.5354 109.8104 113.5573 105.395 110.1814 109.3703 113.864 111.7368 106.2898 102.9374 113.3709 116.5355 112.6092 108.7317 102.8974 99.903 116.324 113.964 105.9584 108.9973 110.6034 109.4241 109.2662 110.7344 109.0252 109.0 109.3653 120.6727 121.8845 117.2794 125.5381 112.3553 122.1066 115.9116 106.4557 111.2139 111.282 109.9493 109.9733 107.9729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 5 5 5 6 6 6 22 22 22 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 16 16 16 17 17 17 22 22 22 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 23 23 15 15 15 18 18 18 19 19 19 1 1 1 4 4 4 13 13 13 14 14 14 22 22 22 24 24 24 23 23 27 27 28 28 25 25 29 29 26 31 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 30 30 32 32 32 2 2 2 2 2 2 2 2 2 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 30 30 30 30 32 32 33 33 33 3 7 8 3 7 8 3 7 8 4 13 23 4 13 23 4 13 23 4 9 10 4 9 10 4 9 10 11 12 22 11 12 22 11 12 22 1 13 23 1 13 23 1 13 23 14 20 21 14 20 21 14 20 21 1 4 23 1 4 23 1 4 23 13 20 21 13 20 21 13 20 21 22 24 25 22 24 25 22 24 25 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 26 27 28 29 30 29 30 29 30 31 32 31 32 33 33 34 35 36 83.4414 -158.4535 -38.9871 -153.3731 -35.268 84.1984 -32.7317 85.3734 -155.1602 43.9209 165.8575 -74.9612 -74.2406 47.696 166.8773 167.5127 -70.5507 48.6306 9.3567 129.1382 -110.5011 -108.3559 11.4255 131.7862 130.7116 -109.507 10.8538 137.3108 -99.7846 17.0588 17.5485 140.4531 -102.7036 -101.5938 21.3108 138.1541 -37.7317 -160.1816 86.4572 -160.3909 77.1592 -36.2021 81.2532 -41.1967 -154.5579 74.3763 -48.8728 -165.36 -162.7822 73.9687 -42.5184 -41.0874 -164.3365 79.1763 170.4106 -73.2196 43.6675 52.5359 168.9057 -74.2072 -64.8242 51.5456 168.4327 -98.9554 21.9149 142.3506 144.1318 -94.9979 25.4378 19.8447 140.715 -98.8493 5.2716 118.71 -110.7823 123.6007 -122.9608 7.5469 -117.2508 -3.8123 126.6954 -153.8459 84.9478 -34.0996 90.4595 -30.7468 -149.7942 -29.1508 -150.3571 90.5954 -65.2359 175.4616 54.9372 -175.8497 64.8478 -55.6766 68.0417 -51.2608 -171.7852 -75.958 99.2688 43.493 -141.2802 162.8134 -21.9598 2.2503 -177.8112 177.6315 -2.43 179.7255 -0.3336 179.8265 -60.4198 60.0055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00078 0.00119 0.00268 0.00374 0.00512 0.00689 0.00716 0.01038 0.01211 0.01578 0.01723 0.01827 0.01860 0.01969 0.02793 0.03533 0.03685 0.03843 0.03914 0.03939 0.04004 0.04056 0.04077 0.04151 0.04188 0.04261 0.04319 0.04740 0.05072 0.05115 0.05247 0.05608 0.05659 0.05873 0.05914 0.06180 0.06310 0.06460 0.06695 0.06824 0.06898 0.07008 0.07621 0.08243 0.08479 0.08693 0.08927 0.09554 0.09595 0.09932 0.10117 0.10665 0.11120 0.12103 0.13284 0.13409 0.15485 0.17895 0.18788 0.18916 0.19033 0.19477 0.21040 0.21207 0.21480 0.22612 0.23422 0.24966 0.25429 0.26150 0.26256 0.27892 0.28290 0.29332 0.30311 0.30459 0.32442 0.32961 0.33358 0.33450 0.33503 0.33608 0.33841 0.34042 0.34190 0.34202 0.34255 0.34403 0.34421 0.34503 0.34624 0.34862 0.35047 0.35334 0.35535 0.35622 0.35744 0.36549 0.40302 0.40958 0.48858 0.85552 Angle between quadratic step and forces= 73.68 degrees. 1 2 0.00050264 0.00000020 0.00000017 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.87828 2.08630 2.07108 2.79611 2.91831 2.07588 2.07526 2.89998 2.07306 2.07650 2.07060 2.08495 2.81465 2.87406 2.07916 2.08523 2.80097 2.91344 2.07993 2.07999 3.10064 2.07930 2.08356 3.19776 2.32002 3.12627 2.77455 2.08715 2.08545 2.06484 2.73262 2.30134 2.55559 2.66665 2.07221 2.08031 2.08021 1.93835 2.00337 1.81549 1.88926 1.88842 1.92557 1.81616 1.91608 1.94777 1.92601 1.97604 1.88156 1.83163 1.93491 1.95861 1.93541 1.92598 1.87817 1.98214 1.94171 1.83779 1.89561 1.91764 1.88631 1.92851 2.00532 1.84912 1.88955 1.86610 1.92045 1.90388 1.93200 1.86948 1.85939 1.91655 1.98195 1.83949 1.92303 1.90887 1.98730 1.95017 1.85511 1.79660 1.97870 2.03393 1.96540 1.89773 1.79590 1.74364 2.03024 1.98905 1.84932 1.90236 1.93039 1.90981 1.90706 1.93268 1.90285 1.90241 1.90879 2.10614 2.12729 2.04691 2.19105 1.96097 2.13116 2.02304 1.85800 1.94105 1.94224 1.91898 1.91940 1.88448 1.45633 -2.76554 -0.68045 -2.67687 -0.61554 1.46954 -0.57128 1.49005 -2.70806 0.76656 2.89476 -1.30832 -1.29574 0.83245 2.91256 2.92365 -1.23134 0.84876 0.16331 2.25389 -1.92861 -1.89117 0.19941 2.30010 2.28135 -1.91126 0.18943 2.39653 -1.74157 0.29773 0.30628 2.45137 -1.79252 -1.77315 0.37194 2.41124 -0.65854 -2.79570 1.50896 -2.79935 1.34668 -0.63185 1.41814 -0.71902 -2.69754 1.29811 -0.85299 -2.88608 -2.84108 1.29100 -0.74209 -0.71711 -2.86821 1.38189 2.97423 -1.27792 0.76214 0.91692 2.94796 -1.29516 -1.13140 0.89964 2.93970 -1.72710 0.38249 2.48449 2.51557 -1.65803 0.44397 0.34636 2.45594 -1.72525 0.09201 2.07188 -1.93352 2.15724 -2.14607 0.13172 -2.04641 -0.06654 2.21125 -2.68512 1.48262 -0.59515 1.57882 -0.53663 -2.61440 -0.50878 -2.62423 1.58119 -1.13858 3.06238 0.95883 -3.06916 1.13181 -0.97174 1.18755 -0.89467 -2.99822 -1.32572 1.73257 0.75910 -2.46580 2.84163 -0.38327 0.03928 -3.10339 3.10026 -0.04241 3.13680 -0.00582 3.13857 -1.05452 1.04729 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 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 -0.00001 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 -0.00001 -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 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-0.00570 3.13783 -1.05530 1.04651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.002857 0.000503 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.035867e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 330 A 315 A 315 522 330 58 57 1051.4094541716 36 36 36 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 -0.0322457357 0.000000 1.523121 0.000000 2.418161 1.544302 0.000000 2.322630 2.441764 1.534605 0.000000 1.104021 2.178819 2.867041 2.652692 0.000000 1.095969 2.218244 3.384954 3.299923 1.782614 0.000000 2.158525 1.098509 2.184400 3.100508 3.059852 2.433533 0.000000 2.181128 1.098178 2.219926 3.286356 2.422812 2.743005 1.774965 0.000000 3.233982 2.189736 1.097014 2.181532 3.870370 4.051966 2.326045 2.892637 0.000000 3.114263 2.208111 1.098838 2.176079 3.224960 4.139119 2.996041 2.400468 1.772094 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3.003578 1.100652 2.167485 2.979857 4.037127 0.000000 4.710868 5.202119 4.688817 3.618178 5.395526 5.001728 5.168083 6.286552 4.575070 5.588629 2.925059 4.307656 3.332711 1.100682 2.188107 3.845932 4.211816 1.764234 0.000000 4.578094 5.720899 5.485824 4.045593 4.772028 4.767435 6.067796 6.626586 5.919424 6.195749 3.868380 4.124487 2.162974 2.227154 1.100316 2.439896 2.662857 2.378997 2.810328 0.000000 4.195236 4.988421 4.326064 2.817736 4.393837 4.757966 5.443834 5.903532 4.692038 4.916240 2.385673 2.862822 2.154328 2.202647 1.102574 3.062606 2.465111 3.025485 2.382348 1.762654 0.000000 1.479637 2.366675 2.404073 1.489450 2.104409 2.125352 2.822701 3.314932 3.023026 3.265799 2.128045 2.110830 1.482210 2.551606 2.397655 2.087270 2.129588 3.327743 3.310899 3.355247 2.796045 0.000000 2.699995 3.177846 3.226254 2.588579 3.625353 2.852508 3.027711 4.256308 3.294686 4.286552 2.598181 3.513633 2.485981 1.640790 2.560832 2.763448 3.486318 2.264448 2.312419 3.466077 3.149768 1.692182 0.000000 3.179724 3.055940 2.815657 2.609854 4.156373 3.513099 2.722032 4.133662 2.491138 3.883409 2.426394 3.693111 3.466634 2.446630 3.450129 3.910001 4.331898 3.172945 2.627643 4.444056 3.737855 2.347999 1.227700 0.000000 3.021929 3.599028 4.258471 3.948306 4.012575 2.546827 3.140192 4.517208 4.353860 5.321626 4.189657 4.804368 3.338092 2.762983 3.700018 3.036315 4.350777 2.732607 3.564159 4.328028 4.543866 2.724507 1.654351 2.381924 0.000000 4.463095 4.849809 5.371346 5.088283 5.473554 3.989049 4.199699 5.776270 5.222012 6.465802 5.086814 6.021883 4.533358 3.211980 4.499883 4.232855 5.609123 2.856695 3.725836 5.002256 5.328033 4.018883 2.551099 2.945619 1.468227 0.000000 2.769753 3.035561 3.987812 4.069787 3.810055 2.206459 2.382802 3.816555 4.078336 5.003820 4.489519 4.940206 3.885207 3.696235 4.515947 3.610996 4.764870 3.810464 4.441076 5.232928 5.268829 2.971871 2.272118 2.629552 1.104472 2.105419 0.000000 3.113104 4.072738 4.841783 4.339986 3.907266 2.421435 3.813075 4.894976 5.135660 5.839911 4.684070 5.010234 3.081480 2.981183 3.590744 2.441510 4.045837 2.727097 3.963245 3.992925 4.580744 2.915763 2.290737 3.296897 1.103573 2.104424 1.801682 0.000000 4.982101 5.047796 5.488356 5.430355 6.056103 4.607119 4.235092 5.950712 5.132013 6.572308 5.348302 6.453453 5.318523 3.838850 5.236375 5.153463 6.377229 3.639748 4.115556 5.841944 5.933775 4.580634 3.039840 2.987167 2.233027 1.092666 2.498225 3.087643 0.000000 5.500457 6.121170 6.598703 6.080624 6.405813 4.950627 5.568511 7.053335 6.506856 7.687687 5.992265 6.918960 5.046072 3.545913 4.772004 4.594188 6.129991 2.759978 4.026048 4.971923 5.689808 4.923081 3.507078 4.107235 2.547475 1.446042 3.364117 2.633420 2.175619 0.000000 5.574880 6.463952 6.966867 6.248668 6.332357 4.975069 6.080947 7.372272 7.043623 8.018790 6.217339 6.939905 4.746846 3.551561 4.472698 4.134311 5.769275 2.576127 4.192758 4.425508 5.484730 4.972934 3.824891 4.694344 2.940884 2.370921 3.862757 2.559796 3.300853 1.217814 0.000000 6.709283 7.165235 7.568608 7.133910 7.663854 6.189207 6.498261 8.101205 7.319329 8.666934 6.924649 8.034417 6.299553 4.523642 5.870702 5.917517 7.395213 3.750867 4.742493 6.054021 6.700290 6.101320 4.553834 4.905586 3.704075 2.325406 4.382471 3.948787 2.477481 1.352359 2.250025 0.000000 7.833704 8.429608 8.813600 8.238216 8.717401 7.276770 7.824140 9.370508 8.610955 9.906389 7.986650 9.067256 7.129703 5.351697 6.569358 6.672359 8.196233 4.415240 5.532830 6.532708 7.417524 7.162695 5.685133 6.151093 4.884111 3.624893 5.640492 4.908870 3.887227 2.342649 2.627048 1.411130 0.000000 8.703577 9.176009 9.519487 9.025112 9.632903 8.169557 8.494995 10.115876 9.214003 10.614770 8.713034 9.904109 8.093279 6.185552 7.482957 7.690744 9.173738 5.315889 6.233486 7.489944 8.268936 8.030544 6.474934 6.786568 5.710568 4.341958 6.386303 5.858008 4.358282 3.239249 3.698375 2.017529 1.096567 0.000000 7.905547 8.599402 8.844726 8.098549 8.726964 7.438022 8.105338 9.588410 8.680188 9.917076 7.762993 8.858208 6.864466 5.000673 6.118860 6.467567 7.898446 4.011156 5.102786 5.956675 6.919234 7.071150 5.647193 6.189260 5.102753 3.992938 6.001743 5.058610 4.381360 2.657528 2.631746 2.080239 1.100851 1.799463 0.000000 8.010399 8.713450 9.252335 8.679691 8.838645 7.331981 8.127423 9.592061 9.148309 10.339121 8.544957 9.458486 7.358268 5.869609 6.952015 6.750698 8.388948 4.874895 6.217072 6.832651 7.888922 7.478428 6.131805 6.727298 5.120172 3.995074 5.820320 4.945948 4.403139 2.655583 2.622985 2.081027 1.100801 1.799686 1.780868 0.000000 C11H21BNO2(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 0 0 0 0 0 0 188.93419999999998 AuxInfo=1/0/N:33,2,3,15,26,14,25,1,4,13,30,23,22,31,32/E:(2,3)(8,9)/CRV:5.3,11.3,12.4,13.4,14.1/rA:36nCCCCHHHHHHHHCCCHHHHHHN4B4HCC3HHHC3O1OCHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;s23;s25;s25;s25;s26;s26;s30;s30;s32;s33;s33;s33;/rC:2.4997,-.7221,-1.1697;3.054,-1.8064,-.2549;3.5632,-1.0313,.9799;3.0493,.4018,.7872;3.3033,-.2597,-1.7691;1.7109,-1.0565,-1.8531;2.2497,-2.4972,.0326;3.8384,-2.3926,-.752;3.1677,-1.4676,1.9055;4.6597,-1.0377,1.0514;2.6499,.8508,1.7034;3.8399,1.0599,.3883;1.6818,1.5973,-.8902;-.0421,1.4489,.8248;.9358,2.4268,.1435;1.0337,1.3834,-1.7531;2.6161,2.0506,-1.2633;-1.0408,1.5688,.378;-.147,1.6858,1.8946;.4435,3.2835,-.3408;1.6569,2.8503,.8621;1.973,.2989,-.2372;.5157,-.0679,.5408;.818,-.7307,1.5289;-.4346,-.9521,-.4849;-1.7401,-1.1909,.143;.0514,-1.9234,-.6857;-.5867,-.4153,-1.437;-1.8499,-1.9359,.9348;-2.9011,-.3919,-.1808;-2.9361,.5044,-1.0044;-3.9874,-.7462,.5426;-5.1636,-.0086,.2902;-5.9367,-.4217,.9492;-5.0175,1.0607,.507;-5.4763,-.1025,-.761; 1.2499566 0.2947319 0.2676159 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 329 329 329 329 329 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -661.187321026889 -661.187321027 1 0.7569 6.539235065144e+02 -3.638014906047e+03 1.271526870070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637682 LenY= 1572528341 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. 0.7569 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10883 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 1.14D+02 2.26D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 9.64D+00 5.09D-01. 108 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 3.31D-01 2.22D-01. 108 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 5.82D-03 1.31D-02. 108 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 6.28D-05 1.12D-03. 108 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 4.95D-07 5.32D-05. 108 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.96D-09 5.66D-06. 41 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 3.01D-11 4.14D-07. 3 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 2.40D-13 4.64D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 2.42D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 803 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.71 Bohr**3. 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71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9818 46.0248 52.9951 86.7850 127.3570 135.6293 137.0664 158.0036 207.0066 212.8093 227.8465 254.0896 276.5574 328.0397 357.1444 400.3262 433.9985 469.9058 518.3073 551.5346 613.2258 625.2984 654.9124 676.2984 687.0497 755.4493 764.6932 772.8481 781.3688 844.4033 875.4879 894.2592 908.5382 924.5869 936.9402 952.1234 977.9420 992.5183 1000.4485 1037.6781 1049.9235 1066.3995 1076.6874 1088.9310 1107.4050 1116.8690 1136.5030 1145.6475 1159.6574 1177.6162 1184.4895 1193.6842 1212.0944 1224.1192 1226.5090 1246.0268 1255.7989 1262.9801 1268.6798 1287.5261 1298.2142 1312.5413 1326.1153 1343.9143 1354.5024 1371.6303 1393.1669 1412.7860 1426.2245 1460.7447 1462.4457 1466.8530 1467.5901 1480.2103 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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) 0 2-A -661.187321 0.756881 0. 0.750033 2.111E-9 6.316E-6 0.3196526 0.3350132 -660.8523078 -660.8513637 -660.9115595 -1.6340126,6.3627298,-4.7287172,-4.1689954,2.7575144,-2.5504944 C01 [X(C11H21B1N1O2)] 0.9509833 -1.7483927 0.1957794 0.3056822 -0.0814054 0.1213256 -0.0021233 0.2102457 -0.0726082 0.1590806 -0.0829036 0.2441574 0.0068324 -0.0225528 0.0245713 -0.022293 0.0869123 -0.0051548 0.0501986 -0.0174219 0.0361059 0.0087938 -0.0255996 0.0035128 -0.0365796 0.0854912 -0.0299338 -0.0022982 -0.0179978 0.0409655 0.1783297 -0.0884699 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-0.0286969 0.0325763 0.0088847 -0.0018526 0.0420041 -0.1022989 -0.0895947 142.2096329|-19.0744227|160.5647481|-1.1518227|-3.4428525|116.3663036 0.000000003 -0.000000056 -0.000021958 0.000009234 -0.000005576 0.000010600 -0.000003926 -0.000000348 -0.000005776 0.000000056 0.000004175 0.000005540 0.000005174 -0.000001474 0.000002059 0.000003586 -0.000003288 0.000003870 -0.000001642 -0.000001699 -0.000005678 0.000002268 0.000003536 -0.000001552 -0.000000700 0.000006370 0.000000087 -0.000004493 0.000001766 -0.000003504 -0.000005501 -0.000003134 0.000002850 -0.000002342 -0.000004088 0.000001948 -0.000004771 0.000013712 -0.000001452 0.000004846 -0.000008947 0.000012418 0.000000964 -0.000000529 -0.000003308 -0.000001113 -0.000000363 0.000004159 -0.000001076 0.000000121 0.000003442 -0.000000441 0.000002329 0.000000944 -0.000002377 -0.000000662 0.000001142 -0.000002818 0.000000187 0.000002422 -0.000000940 0.000000148 0.000004401 0.000008861 -0.000007187 0.000007430 -0.000015068 0.000013262 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AuxInfo=1/0/N:33,2,3,15,26,14,25,1,4,13,30,23,22,31,32/E:(2,3)(8,9)/CRV:5.3,11.3,12.4,13.4,14.1/rA:36nCCCCHHHHHHHHCCCHHHHHHN4B4HCC3HHHC3O1OCHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;s23;s25;s25;s25;s26;s26;s30;s30;s32;s33;s33;s33;/rC:1.1681,-.0842,1.2566;2.4632,-.045,.456;2.1128,-.773,-.8601;.5905,-.9614,-.815;1.0628,-1.0429,1.794;1.0508,.7299,1.9809;2.7434,.9976,.253;3.2912,-.5148,1.0034;2.407,-.1719,-1.7294;2.616,-1.7463,-.9433;.0945,-.7507,-1.7691;.3233,-1.9837,-.4975;-1.2363,-.3672,.7415;-1.7221,1.3394,-.9279;-2.2154,-.0089,-.3658;-1.4139,.2572,1.6298;-1.2547,-1.4255,1.0533;-2.3163,2.153,-.4847;-1.8837,1.3899,-2.0154;-3.2414,.0226,.0303;-2.2045,-.7999,-1.1338;.1079,-.0128,.2269;-.1486,1.4981,-.4906;.6653,1.5795,-1.4061;.1201,2.681,.6343;-.1956,3.9907,.0506;1.1837,2.6663,.9316;-.5112,2.5233,1.5256;.4891,4.4657,-.6562;-1.4555,4.6548,.301;-2.3426,4.2402,1.025;-1.5618,5.8254,-.3679;-2.7674,6.5347,-.1818;-2.6869,7.4475,-.784;-3.6337,5.9415,-.5127;-2.9185,6.7949,.8771; Gaussian 16 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C11H21BNO2)] 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 0 0 0 0 0 0 188.93419999999998 AuxInfo=1/0/N:33,2,3,15,26,14,25,1,4,13,30,23,22,31,32/E:(2,3)(8,9)/CRV:5.3,11.3,12.4,13.4,14.1/rA:36nCCCCHHHHHHHHCCCHHHHHHN4B4HCC3HHHC3O1OCHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;s23;s25;s25;s25;s26;s26;s30;s30;s32;s33;s33;s33;/rC:1.1681,-.0842,1.2566;2.4632,-.045,.456;2.1128,-.773,-.8601;.5905,-.9614,-.815;1.0628,-1.0429,1.794;1.0508,.7299,1.9809;2.7434,.9976,.253;3.2912,-.5148,1.0034;2.407,-.1719,-1.7294;2.616,-1.7463,-.9433;.0945,-.7507,-1.7691;.3233,-1.9837,-.4975;-1.2363,-.3672,.7415;-1.7221,1.3394,-.9279;-2.2154,-.0089,-.3658;-1.4139,.2572,1.6298;-1.2547,-1.4255,1.0533;-2.3163,2.153,-.4847;-1.8837,1.3899,-2.0154;-3.2414,.0226,.0303;-2.2045,-.7999,-1.1338;.1079,-.0128,.2269;-.1486,1.4981,-.4906;.6653,1.5795,-1.4061;.1201,2.681,.6343;-.1956,3.9907,.0506;1.1837,2.6663,.9316;-.5112,2.5233,1.5256;.4891,4.4657,-.6562;-1.4555,4.6548,.301;-2.3426,4.2402,1.025;-1.5618,5.8254,-.3679;-2.7674,6.5347,-.1818;-2.6869,7.4475,-.784;-3.6337,5.9415,-.5127;-2.9185,6.7949,.8771; chk=9N_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 14 11 1 12 12 1 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 2 3 1 0 0 1 1 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "9N_COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 855 A 759 A 759 1122 855 58 57 1051.4094541716 36 36 36 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 -0.0322457357 0.000000 1.523121 0.000000 2.418161 1.544302 0.000000 2.322630 2.441764 1.534605 0.000000 1.104021 2.178819 2.867041 2.652692 0.000000 1.095969 2.218244 3.384954 3.299923 1.782614 0.000000 2.158525 1.098509 2.184400 3.100508 3.059852 2.433533 0.000000 2.181128 1.098178 2.219926 3.286356 2.422812 2.743005 1.774965 0.000000 3.233982 2.189736 1.097014 2.181532 3.870370 4.051966 2.326045 2.892637 0.000000 3.114263 2.208111 1.098838 2.176079 3.224960 4.139119 2.996041 2.400468 1.772094 0.000000 3.278894 3.325558 2.213651 1.095712 3.703830 4.143494 3.763164 4.238063 2.384168 2.833953 0.000000 2.720031 3.040876 2.190826 1.103307 2.585195 3.746390 3.912568 3.635841 3.023569 2.347719 1.785912 0.000000 2.475120 3.724424 3.734470 2.472420 2.617244 2.823210 4.235425 4.537475 4.406443 4.425006 2.867182 2.565235 0.000000 3.892483 4.620402 4.378751 3.264119 4.564977 4.064623 4.631582 5.683397 4.469467 5.323641 2.894128 3.925760 2.436180 0.000000 3.753067 4.750336 4.422869 2.997031 4.059587 4.089092 5.097553 5.696796 4.822096 5.166717 2.802688 3.219046 1.520888 1.541725 0.000000 2.631078 4.062180 4.438366 3.388197 2.802000 2.534116 4.441515 4.809046 5.105661 5.184159 3.852698 3.544720 1.100242 2.794187 2.166888 0.000000 2.776720 4.010675 3.927789 2.666652 2.462883 3.289616 4.743073 4.636559 4.766900 4.367182 3.200273 2.281865 1.103458 3.433370 2.223447 1.785805 0.000000 4.492022 5.344133 5.321632 4.272969 5.179228 4.409303 5.242085 6.385606 5.409642 6.304206 3.986585 4.907140 3.003578 1.100652 2.167485 2.979857 4.037127 0.000000 4.710868 5.202119 4.688817 3.618178 5.395526 5.001728 5.168083 6.286552 4.575070 5.588629 2.925059 4.307656 3.332711 1.100682 2.188107 3.845932 4.211816 1.764234 0.000000 4.578094 5.720899 5.485824 4.045593 4.772028 4.767435 6.067796 6.626586 5.919424 6.195749 3.868380 4.124487 2.162974 2.227154 1.100316 2.439896 2.662857 2.378997 2.810328 0.000000 4.195236 4.988421 4.326064 2.817736 4.393837 4.757966 5.443834 5.903532 4.692038 4.916240 2.385673 2.862822 2.154328 2.202647 1.102574 3.062606 2.465111 3.025485 2.382348 1.762654 0.000000 1.479637 2.366675 2.404073 1.489450 2.104409 2.125352 2.822701 3.314932 3.023026 3.265799 2.128045 2.110830 1.482210 2.551606 2.397655 2.087270 2.129588 3.327743 3.310899 3.355247 2.796045 0.000000 2.699995 3.177846 3.226254 2.588579 3.625353 2.852508 3.027711 4.256308 3.294686 4.286552 2.598181 3.513633 2.485981 1.640790 2.560832 2.763448 3.486318 2.264448 2.312419 3.466077 3.149768 1.692182 0.000000 3.179724 3.055940 2.815657 2.609854 4.156373 3.513099 2.722032 4.133662 2.491138 3.883409 2.426394 3.693111 3.466634 2.446630 3.450129 3.910001 4.331898 3.172945 2.627643 4.444056 3.737855 2.347999 1.227700 0.000000 3.021929 3.599028 4.258471 3.948306 4.012575 2.546827 3.140192 4.517208 4.353860 5.321626 4.189657 4.804368 3.338092 2.762983 3.700018 3.036315 4.350777 2.732607 3.564159 4.328028 4.543866 2.724507 1.654351 2.381924 0.000000 4.463095 4.849809 5.371346 5.088283 5.473554 3.989049 4.199699 5.776270 5.222012 6.465802 5.086814 6.021883 4.533358 3.211980 4.499883 4.232855 5.609123 2.856695 3.725836 5.002256 5.328033 4.018883 2.551099 2.945619 1.468227 0.000000 2.769753 3.035561 3.987812 4.069787 3.810055 2.206459 2.382802 3.816555 4.078336 5.003820 4.489519 4.940206 3.885207 3.696235 4.515947 3.610996 4.764870 3.810464 4.441076 5.232928 5.268829 2.971871 2.272118 2.629552 1.104472 2.105419 0.000000 3.113104 4.072738 4.841783 4.339986 3.907266 2.421435 3.813075 4.894976 5.135660 5.839911 4.684070 5.010234 3.081480 2.981183 3.590744 2.441510 4.045837 2.727097 3.963245 3.992925 4.580744 2.915763 2.290737 3.296897 1.103573 2.104424 1.801682 0.000000 4.982101 5.047796 5.488356 5.430355 6.056103 4.607119 4.235092 5.950712 5.132013 6.572308 5.348302 6.453453 5.318523 3.838850 5.236375 5.153463 6.377229 3.639748 4.115556 5.841944 5.933775 4.580634 3.039840 2.987167 2.233027 1.092666 2.498225 3.087643 0.000000 5.500457 6.121170 6.598703 6.080624 6.405813 4.950627 5.568511 7.053335 6.506856 7.687687 5.992265 6.918960 5.046072 3.545913 4.772004 4.594188 6.129991 2.759978 4.026048 4.971923 5.689808 4.923081 3.507078 4.107235 2.547475 1.446042 3.364117 2.633420 2.175619 0.000000 5.574880 6.463952 6.966867 6.248668 6.332357 4.975069 6.080947 7.372272 7.043623 8.018790 6.217339 6.939905 4.746846 3.551561 4.472698 4.134311 5.769275 2.576127 4.192758 4.425508 5.484730 4.972934 3.824891 4.694344 2.940884 2.370921 3.862757 2.559796 3.300853 1.217814 0.000000 6.709283 7.165235 7.568608 7.133910 7.663854 6.189207 6.498261 8.101205 7.319329 8.666934 6.924649 8.034417 6.299553 4.523642 5.870702 5.917517 7.395213 3.750867 4.742493 6.054021 6.700290 6.101320 4.553834 4.905586 3.704075 2.325406 4.382471 3.948787 2.477481 1.352359 2.250025 0.000000 7.833704 8.429608 8.813600 8.238216 8.717401 7.276770 7.824140 9.370508 8.610955 9.906389 7.986650 9.067256 7.129703 5.351697 6.569358 6.672359 8.196233 4.415240 5.532830 6.532708 7.417524 7.162695 5.685133 6.151093 4.884111 3.624893 5.640492 4.908870 3.887227 2.342649 2.627048 1.411130 0.000000 8.703577 9.176009 9.519487 9.025112 9.632903 8.169557 8.494995 10.115876 9.214003 10.614770 8.713034 9.904109 8.093279 6.185552 7.482957 7.690744 9.173738 5.315889 6.233486 7.489944 8.268936 8.030544 6.474934 6.786568 5.710568 4.341958 6.386303 5.858008 4.358282 3.239249 3.698375 2.017529 1.096567 0.000000 7.905547 8.599402 8.844726 8.098549 8.726964 7.438022 8.105338 9.588410 8.680188 9.917076 7.762993 8.858208 6.864466 5.000673 6.118860 6.467567 7.898446 4.011156 5.102786 5.956675 6.919234 7.071150 5.647193 6.189260 5.102753 3.992938 6.001743 5.058610 4.381360 2.657528 2.631746 2.080239 1.100851 1.799463 0.000000 8.010399 8.713450 9.252335 8.679691 8.838645 7.331981 8.127423 9.592061 9.148309 10.339121 8.544957 9.458486 7.358268 5.869609 6.952015 6.750698 8.388948 4.874895 6.217072 6.832651 7.888922 7.478428 6.131805 6.727298 5.120172 3.995074 5.820320 4.945948 4.403139 2.655583 2.622985 2.081027 1.100801 1.799686 1.780868 0.000000 C11H21BNO2(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 0 0 0 0 0 0 188.93419999999998 AuxInfo=1/0/N:33,2,3,15,26,14,25,1,4,13,30,23,22,31,32/E:(2,3)(8,9)/CRV:5.3,11.3,12.4,13.4,14.1/rA:36nCCCCHHHHHHHHCCCHHHHHHN4B4HCC3HHHC3O1OCHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;s23;s25;s25;s25;s26;s26;s30;s30;s32;s33;s33;s33;/rC:2.4997,-.7221,-1.1697;3.054,-1.8064,-.2549;3.5632,-1.0313,.9799;3.0493,.4018,.7872;3.3033,-.2597,-1.7691;1.7109,-1.0565,-1.8531;2.2497,-2.4972,.0326;3.8384,-2.3926,-.752;3.1677,-1.4676,1.9055;4.6597,-1.0377,1.0514;2.6499,.8508,1.7034;3.8399,1.0599,.3883;1.6818,1.5973,-.8902;-.0421,1.4489,.8248;.9358,2.4268,.1435;1.0337,1.3834,-1.7531;2.6161,2.0506,-1.2633;-1.0408,1.5688,.378;-.147,1.6858,1.8946;.4435,3.2835,-.3408;1.6569,2.8503,.8621;1.973,.2989,-.2372;.5157,-.0679,.5408;.818,-.7307,1.5289;-.4346,-.9521,-.4849;-1.7401,-1.1909,.143;.0514,-1.9234,-.6857;-.5867,-.4153,-1.437;-1.8499,-1.9359,.9348;-2.9011,-.3919,-.1808;-2.9361,.5044,-1.0044;-3.9874,-.7462,.5426;-5.1636,-.0086,.2902;-5.9367,-.4217,.9492;-5.0175,1.0607,.507;-5.4763,-.1025,-.761; 1.2499566 0.2947319 0.2676159 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= 849 849 849 849 849 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -661.569711157228 -661.736231407915 -0.166520250687 -661.908789004398 -0.172557596483 -661.909063335181 -0.000274330783 -661.909126480875 -0.000063145694 -661.909138630780 -0.000012149904 -661.909139292503 -0.000000661723 -661.909139553848 -0.000000261346 -661.909139655093 -0.000000101244 -661.909139700931 -0.000000045838 -661.909139708610 -0.000000007679 -661.909139709751 -0.000000001141 -661.909139709958 -0.000000000206 -661.909139709977 -0.000000000019 -661.909139710 14 0.7568 6.582156391354e+02 -3.643635018957e+03 1.272133031675e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571383400 LenY= 1570651520 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. 0.7568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C H H H H H H H H C C C H H H H H H N B H C C H H H C O O C H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 14 11 1 13 13 1 1 1 13 17 17 13 1 1 1 -0.00030 0.00000 -0.00004 0.00182 0.00004 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00006 0.00034 -0.00012 -0.00295 -0.00006 -0.00001 0.00008 0.00006 0.00084 -0.00003 -0.00002 0.00980 0.04774 -0.00092 -0.01759 0.04634 0.01342 0.00412 -0.01112 -0.03650 0.01846 -0.00031 -0.00199 0.00000 0.00143 0.00145 -0.33438 0.00016 -0.04063 2.04779 0.16031 0.05950 -0.00588 -0.01954 0.01225 0.05951 0.27518 1.51344 -0.13669 -3.31732 -0.06647 -0.03558 0.35740 0.27779 3.75921 -0.11367 -0.09582 3.16536 68.47095 -4.10896 -19.77742 52.09690 59.99552 18.42291 -49.68308 -41.03090 -11.19123 0.18930 -2.23773 0.00491 6.37407 6.47155 -0.11932 0.00006 -0.01450 0.73070 0.05720 0.02123 -0.00210 -0.00697 0.00437 0.02124 0.09819 0.54003 -0.04878 -1.18370 -0.02372 -0.01270 0.12753 0.09912 1.34138 -0.04056 -0.03419 1.12948 24.43214 -1.46618 -7.05708 18.58947 21.40789 6.57375 -17.72816 -14.64084 -3.99331 0.06755 -0.79848 0.00175 2.27443 2.30921 -0.11154 0.00005 -0.01355 0.68307 0.05347 0.01985 -0.00196 -0.00652 0.00408 0.01985 0.09179 0.50483 -0.04560 -1.10654 -0.02217 -0.01187 0.11922 0.09266 1.25394 -0.03792 -0.03196 1.05585 22.83945 -1.37060 -6.59704 17.37765 20.01235 6.14522 -16.57249 -13.68643 -3.73299 0.06314 -0.74643 0.00164 2.12616 2.15868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.002791 0.002542 0.001895 0.003544 0.001504 0.002817 0.002821 0.001333 0.001446 0.001082 0.001291 0.001324 0.000950 0.000012 0.000062 0.000370 0.000660 -0.003308 -0.001136 -0.000405 0.000154 0.017064 -0.000419 0.003392 -0.005392 -0.365829 0.007816 -0.001691 -0.053957 0.001932 -0.237603 -0.061548 0.003968 0.003571 0.002503 0.004549 -0.001771 -0.001012 -0.000959 -0.002194 -0.001011 -0.002477 -0.000816 -0.000556 -0.000917 -0.000538 -0.000964 -0.000531 0.000367 0.002632 0.001789 0.000125 0.000063 0.008924 0.001695 0.001694 0.000869 -0.007083 -0.006774 -0.006063 -0.001597 0.170907 -0.001924 -0.002485 0.025539 0.003057 0.084932 0.028238 -0.001973 -0.001935 -0.000291 -0.002557 -0.001020 -0.001531 -0.000935 -0.001350 -0.000493 -0.000340 -0.002005 -0.000777 -0.000529 -0.000544 -0.000326 -0.000793 -0.001318 -0.002644 -0.001851 -0.000494 -0.000723 -0.005616 -0.000559 -0.001289 -0.001023 -0.009981 0.007194 0.002671 0.006989 0.194923 -0.005892 0.004175 0.028418 -0.004989 0.152671 0.033310 -0.001995 -0.001636 -0.002212 -0.001992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.000598 -0.000756 -0.000210 0.000819 0.000326 0.000172 -0.002020 -0.000617 -0.000375 -0.000096 0.001173 0.000844 0.002486 0.005096 0.002265 0.002162 0.001257 0.004013 0.002436 0.001353 0.001431 0.012062 0.022729 0.000408 0.031275 0.234881 -0.010696 0.002504 0.014492 -0.013887 0.192824 0.044093 -0.001383 -0.000633 -0.003093 -0.000943 -0.001360 -0.000115 0.000690 0.002243 -0.001086 -0.003100 0.000262 -0.000282 0.001104 0.000316 0.001246 0.000194 -0.000922 0.000275 -0.000118 -0.001676 -0.000534 0.000996 0.001612 -0.000063 0.000312 -0.009063 0.028376 0.007269 0.023611 0.241332 -0.005149 -0.007709 0.005025 0.009073 0.208364 0.047769 -0.000761 -0.001458 -0.001690 0.001170 0.000710 0.000145 -0.000088 0.000319 -0.000068 0.000348 -0.000042 0.000115 -0.000214 -0.000030 0.000705 -0.000022 -0.001088 0.002518 -0.000055 -0.002049 -0.000548 0.000861 0.003148 -0.000290 0.000462 -0.003392 0.026550 -0.000891 0.042303 0.633130 0.000794 -0.007161 -0.032264 -0.008240 0.441386 0.129628 0.001081 0.000162 0.000450 -0.000698 -0.2389 0.7712 -0.5901 0.1822 0.6325 0.7529 0.9538 0.0724 -0.2916 -0.0025 -8.0E-4 0.0033 -0.335 -0.101 0.436 -0.12 -0.036 0.156 -0.112 -0.034 0.146 1 C 13 -0.0253 -0.2835 0.9586 0.2017 0.9378 0.2826 0.9791 -0.2006 -0.0334 -0.0016 -0.0011 0.0027 -0.211 -0.152 0.362 -0.075 -0.054 0.129 -0.07 -0.051 0.121 2 C 13 -0.1959 0.2849 0.9383 0.1334 0.9557 -0.2623 0.9715 -0.0738 0.2252 -0.0011 -0.001 0.0021 -0.148 -0.129 0.278 -0.053 -0.046 0.099 -0.05 -0.043 0.093 3 C 13 -0.1178 0.9915 -0.0549 -0.3635 0.0084 0.9316 0.9241 0.1297 0.3594 -0.0023 -0.0022 0.0045 -0.31 -0.298 0.608 -0.111 -0.106 0.217 -0.103 -0.099 0.203 4 C 13 -0.2872 0.8571 -0.4276 0.2947 0.5038 0.812 0.9114 0.1072 -0.3973 -0.0011 -9.0E-4 0.002 -0.579 -0.496 1.075 -0.207 -0.177 0.384 -0.193 -0.165 0.359 5 H 1 -0.3074 0.8041 -0.5088 0.4229 0.5945 0.6839 0.8524 -0.0049 -0.5229 -0.0028 -0.002 0.0047 -1.474 -1.043 2.517 -0.526 -0.372 0.898 -0.492 -0.348 0.839 6 H 1 -0.1253 -0.1744 0.9767 0.3885 0.8972 0.2101 0.9129 -0.4058 0.0446 -0.002 -0.0017 0.0037 -1.084 -0.907 1.991 -0.387 -0.324 0.711 -0.362 -0.303 0.664 7 H 1 0.0259 -0.3395 0.9402 0.311 0.8966 0.3152 0.95 -0.2843 -0.1288 -8.0E-4 -7.0E-4 0.0016 -0.441 -0.389 0.83 -0.157 -0.139 0.296 -0.147 -0.13 0.277 8 H 1 -0.2797 0.5186 0.8079 0.3281 0.8425 -0.4272 0.9023 -0.1456 0.4058 -0.001 -0.001 0.002 -0.56 -0.509 1.069 -0.2 -0.182 0.381 -0.187 -0.17 0.356 9 H 1 -0.1705 0.1873 0.9674 0.0918 0.9805 -0.1736 0.9811 -0.0592 0.1844 -6.0E-4 -5.0E-4 0.0011 -0.323 -0.289 0.612 -0.115 -0.103 0.218 -0.108 -0.096 0.204 10 H 1 -0.2675 0.925 -0.2697 -0.5148 0.0994 0.8515 0.8145 0.3667 0.4496 -0.0015 -0.001 0.0025 -0.805 -0.532 1.338 -0.287 -0.19 0.477 -0.269 -0.178 0.446 11 H 1 -0.326 0.7316 0.5987 0.1627 -0.5804 0.7979 0.9313 0.3575 0.0702 -9.0E-4 -7.0E-4 0.0017 -0.494 -0.393 0.887 -0.176 -0.14 0.316 -0.165 -0.131 0.296 12 H 1 -0.4182 0.7059 0.5716 0.5655 -0.2901 0.772 0.7109 0.6461 -0.2778 -0.002 -0.0016 0.0036 -0.267 -0.213 0.479 -0.095 -0.076 0.171 -0.089 -0.071 0.16 13 C 13 -0.5709 0.5808 -0.5803 -0.5845 0.2088 0.7841 0.5766 0.7868 0.2202 -0.0049 -0.0022 0.0071 -0.657 -0.292 0.949 -0.234 -0.104 0.339 -0.219 -0.097 0.317 14 C 13 0.1568 -0.0824 0.9842 0.8083 -0.5619 -0.1758 0.5675 0.8231 -0.0216 -0.0019 -0.0015 0.0034 -0.25 -0.2 0.45 -0.089 -0.071 0.161 -0.083 -0.067 0.15 15 C 13 -0.1599 0.7196 0.6757 0.7798 -0.3276 0.5335 0.6053 0.6122 -0.5088 -0.0023 -0.0017 0.004 -1.216 -0.899 2.116 -0.434 -0.321 0.755 -0.406 -0.3 0.706 16 H 1 -0.2655 0.6574 0.7052 0.6097 -0.4522 0.651 0.7469 0.6028 -0.2807 -0.001 -8.0E-4 0.0019 -0.551 -0.45 1.0 -0.197 -0.16 0.357 -0.184 -0.15 0.334 17 H 1 -0.4222 0.0613 0.9044 0.8592 -0.2908 0.4209 0.2888 0.9548 0.0702 -0.006 -0.0042 0.0102 -3.213 -2.229 5.443 -1.147 -0.795 1.942 -1.072 -0.744 1.815 18 H 1 0.2119 -0.6355 0.7424 0.8843 -0.1987 -0.4225 0.416 0.746 0.5199 -0.0028 -0.0025 0.0052 -1.491 -1.309 2.8 -0.532 -0.467 0.999 -0.497 -0.437 0.934 19 H 1 -0.2009 0.1821 0.9625 0.8767 -0.4049 0.2596 0.437 0.896 -0.0783 -0.0013 -0.001 0.0024 -0.71 -0.56 1.269 -0.253 -0.2 0.453 -0.237 -0.187 0.423 20 H 1 0.0667 -0.2696 0.9607 0.7941 -0.5686 -0.2147 0.6041 0.7772 0.1762 -0.0011 -0.001 0.0021 -0.603 -0.509 1.113 -0.215 -0.182 0.397 -0.201 -0.17 0.371 21 H 1 0.3788 -0.2742 0.8839 -0.2501 0.8892 0.383 0.891 0.3662 -0.2683 -0.0128 -0.0119 0.0247 -0.494 -0.46 0.955 -0.176 -0.164 0.341 -0.165 -0.154 0.318 22 N 14 -0.2187 0.8524 -0.4749 0.7952 -0.1264 -0.593 0.5656 0.5073 0.6502 -0.0274 -0.0252 0.0526 -4.691 -4.314 9.005 -1.674 -1.539 3.213 -1.565 -1.439 3.004 23 B 11 -0.2537 0.9221 0.2921 -0.6421 -0.3864 0.6621 0.7234 -0.0195 0.6902 -0.0065 -0.0039 0.0103 -3.446 -2.059 5.504 -1.229 -0.735 1.964 -1.149 -0.687 1.836 24 H 1 -0.3386 0.789 -0.5127 0.8114 -0.0311 -0.5837 0.4765 0.6137 0.6296 -0.0425 -0.0236 0.0661 -5.705 -3.164 8.868 -2.036 -1.129 3.164 -1.903 -1.055 2.958 25 C 13 0.9352 0.0071 -0.354 -0.2445 0.7361 -0.6312 0.2561 0.6768 0.6902 -0.4554 -0.45 0.9054 -61.109 -60.384 121.492 -21.805 -21.546 43.351 -20.384 -20.142 40.525 26 C 13 0.5405 0.6516 0.5323 -0.1317 -0.5593 0.8184 0.831 -0.5125 -0.2165 -0.0101 -0.0056 0.0158 -5.415 -2.991 8.406 -1.932 -1.067 2.999 -1.806 -0.998 2.804 27 H 1 0.5319 0.5527 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-07-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-661.9091397 S2=0.756765 S2-1=0. S2A=0.750034 RMSD=5.289e-09 Dipole=1.0122739,-1.7614239,0.1407789 Quadrupole=-1.6374668,6.1876195,-4.5501527,-3.6800432,2.7915785,-2.7539016 PG=C01 [X(C11H21B1N1O2)] 0 1.1680644783 -0.0842400528 1.2565882376 0 2.4631987304 -0.0450105565 0.4559719541 0 2.1128397628 -0.7730241755 -0.860126303 0 0.5905110368 -0.9614225996 -0.8150274642 0 1.0627734152 -1.0428568044 1.7940168476 0 1.0508206457 0.7298965922 1.9808702017 0 2.7433781843 0.9975862813 0.2529604263 0 3.2912393084 -0.5147572451 1.0034041382 0 2.4070385447 -0.1719272911 -1.7293614638 0 2.6160486291 -1.7463227183 -0.9432884966 0 0.0945230919 -0.7506777759 -1.7690548498 0 0.3232922511 -1.9837118056 -0.497530762 0 -1.2362644257 -0.3671977593 0.7414590857 0 -1.7220921679 1.3393614229 -0.927852179 0 -2.2153771858 -0.0088549364 -0.3658023689 0 -1.4139363268 0.2571951001 1.6297716278 0 -1.2547184509 -1.425503074 1.0533382373 0 -2.31628979 2.1530095237 -0.4847480576 0 -1.883667163 1.3898898205 -2.015436866 0 -3.2414405907 0.022645692 0.0303002444 0 -2.2044782631 -0.7999284495 -1.1337567242 0 0.1078515151 -0.0128416406 0.2269397812 0 -0.1486287434 1.498077637 -0.4905707294 0 0.6652967083 1.5795251984 -1.4060704704 0 0.1201230111 2.6810125012 0.6342910278 0 -0.1956494768 3.990681851 0.0505574519 0 1.1837304977 2.6663337124 0.9315818857 0 -0.5111812684 2.5232828971 1.5256097723 0 0.4890652812 4.4656607125 -0.6561817049 0 -1.4554987663 4.6548317502 0.3010025747 0 -2.3426127803 4.2402027001 1.0250073444 0 -1.5618016763 5.8253524425 -0.3679196664 0 -2.7674089249 6.5346800381 -0.1817667924 0 -2.6869138941 7.4475109192 -0.7840280424 0 -3.6337410247 5.9415328875 -0.5127027603 0 -2.9184545029 6.7949207748 0.8771117331