Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 5-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 38 39 209 (5D, 7F) def2SVP 60 60 C1[X(C9H11BN)] C1[X(C9H11BN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 132.914 0 2 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:1.5364,.5055,.1633;1.2898,.8992,-1.1592;-.0277,.6003,-1.6875;-1.052,.0507,-.8277;-.6688,-.1555,.4949;.5722,-.0703,.7845;-.2455,.7963,-2.7166;2.0371,1.3854,-1.7509;-2.0405,-.1616,-1.178;-1.4364,-.3883,1.8846;-2.3756,-.8965,1.8173;-1.5994,.5858,2.2963;-.409,-1.1833,2.7727;-.4943,-1.0204,3.8268;-.5188,-2.232,2.591;.9576,-.7221,2.0452;2.7771,.5787,1.145;3.7363,.5773,.6707;2.6805,1.4788,1.7154;2.5728,-.6949,2.0645;2.9335,-1.5841,1.5912;3.0462,-.6189,3.0211; /usr/local/CompChem/Gaussian/g16/g16 Output=63_rad.log chk=63_rad.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 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 13 16 17 17 17 20 20 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 14 15 16 20 18 19 20 21 22 1.4018 1.2834 1.5838 1.4506 1.07 1.4459 1.07 1.3923 1.07 1.2772 1.6046 1.4706 1.07 1.07 1.5737 1.07 1.07 1.6155 1.6155 1.07 1.07 1.584 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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 14 14 15 6 6 13 1 1 1 18 18 19 16 16 16 17 17 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 14 15 16 15 16 16 13 20 20 18 19 20 19 20 20 17 21 22 21 22 22 116.7765 135.2058 108.014 116.454 121.7685 121.7747 120.3473 119.8277 119.8224 115.2239 122.3602 122.4022 118.2294 135.4385 106.1459 130.5515 114.638 114.8043 115.7445 105.8999 104.464 108.8417 111.6285 110.0113 115.2813 109.4079 98.8537 107.9629 117.8769 106.8648 106.9103 105.354 147.6978 115.3029 107.3686 102.8038 108.5582 111.8337 110.8127 97.7926 108.5262 117.0112 111.5899 113.88 107.7757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 5 5 5 5 5 11 11 11 12 12 12 10 10 14 14 15 15 6 6 6 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 13 20 14 15 16 14 15 16 14 15 16 6 20 6 20 6 20 17 21 22 17 21 22 16 21 22 16 21 22 16 21 22 -0.5882 -179.9815 178.6166 -0.7767 -13.6875 167.2804 166.9016 -12.1305 -27.7962 93.3171 -149.7552 151.4573 -87.4294 29.4983 6.0996 -174.4938 -174.5072 4.8994 -0.0574 178.6239 -179.4641 -0.7828 -11.722 162.5178 169.5974 -16.1629 20.5265 -160.4427 -155.2691 23.7618 31.2255 -89.4497 154.3861 -154.0566 85.2681 -30.896 171.6209 -9.9648 -7.569 170.8454 150.5656 -87.5632 23.917 -83.6435 38.2278 149.708 37.2966 159.1679 -89.3519 -12.3145 170.5476 -137.1588 45.7033 101.1783 -75.9596 26.3611 -89.5864 148.2576 -156.4785 87.5739 -34.582 -31.7634 81.7556 -155.9507 -156.0427 -42.5237 79.77 82.6859 -163.7951 -41.5014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 220 A 209 A 352 220 574.3146953513 22 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 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00288 0.00487 0.00611 0.01355 0.01434 0.01604 0.01686 0.01777 0.01821 0.01917 0.02882 0.03328 0.03982 0.04234 0.05529 0.05571 0.05913 0.05942 0.07848 0.07881 0.08143 0.08215 0.08507 0.08640 0.10248 0.10501 0.16000 0.16004 0.16015 0.21599 0.22096 0.22381 0.23040 0.23122 0.23619 0.23972 0.24571 0.24863 0.25034 0.25477 0.27180 0.34309 0.34930 0.37065 0.37208 0.37230 0.37230 0.37230 0.37231 0.37232 0.37235 0.37250 0.37486 0.37921 0.38380 0.43216 0.46029 0.51987 0.67690 -3.54480467e-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 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 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 2.58373 2.62002 2.86721 2.69394 2.06326 2.69400 2.06026 2.58370 2.06325 2.62009 2.86727 2.65476 2.07977 2.08455 2.96464 2.07983 2.08713 3.01275 3.01270 2.07976 2.08454 2.96476 2.08704 2.07989 2.05412 2.36838 1.86067 2.08744 2.09682 2.09892 2.09957 2.09180 2.09180 2.08743 2.09892 2.09682 2.05411 2.36843 1.86063 2.18369 2.04759 2.04756 1.94505 1.90869 1.86346 1.85340 1.96863 1.92489 1.95270 1.93670 1.79983 1.84342 2.01349 1.91974 1.83548 1.83552 2.60255 1.94498 1.90875 1.86351 1.85338 1.96852 1.92499 1.79985 1.92058 2.01268 1.93692 1.95253 1.84338 0.00189 -3.13555 -3.13415 0.01159 -0.00035 3.03818 3.13719 -0.10746 -0.81952 1.22425 -2.97620 2.32720 -1.91221 0.17052 -0.00346 -3.13934 3.13398 -0.00191 0.00345 -3.13402 3.13934 0.00186 -0.00187 3.13402 3.13561 -0.01169 0.00034 -3.03819 -3.13709 0.10756 0.81877 -1.22503 2.97559 -2.32810 1.91129 -0.17127 -3.04254 -0.00362 0.00420 3.04311 2.34278 -1.88641 0.16835 -1.79825 0.25575 2.31051 0.27074 2.32474 -1.90369 -0.10864 -3.05629 -2.24279 1.09274 1.95799 -0.98966 0.10768 -1.95960 2.24117 3.05533 0.98805 -1.09437 -0.16731 1.88853 -2.34067 -2.30936 -0.25351 1.80047 1.90487 -2.32247 -0.26849 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00004 -0.00000 0.00001 0.00000 -0.00007 0.00004 0.00001 0.00000 -0.00006 0.00008 0.00001 -0.00001 0.00001 0.00001 -0.00009 0.00006 0.00003 0.00003 -0.00004 -0.00008 0.00006 0.00001 -0.00000 -0.00006 0.00008 0.00000 0.00011 -0.00012 -0.00001 0.00001 0.00001 -0.00010 -0.00003 -0.00002 0.00004 0.00020 0.00035 0.00015 0.00029 -0.00058 -0.00059 -0.00046 -0.00051 -0.00052 -0.00039 0.00002 -0.00002 -0.00004 -0.00008 -0.00003 0.00006 0.00001 0.00010 0.00012 -0.00004 0.00003 -0.00013 -0.00022 -0.00036 -0.00010 -0.00024 0.00066 0.00068 0.00055 0.00052 0.00053 0.00040 -0.00015 -0.00006 -0.00002 0.00006 -0.00050 -0.00048 -0.00041 -0.00062 -0.00060 -0.00053 -0.00060 -0.00058 -0.00051 0.00027 0.00008 0.00030 0.00011 0.00030 0.00010 -0.00018 -0.00022 -0.00024 0.00001 -0.00003 -0.00005 0.00034 0.00047 0.00048 0.00048 0.00061 0.00061 0.00047 0.00059 0.00060 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00005 -0.00001 0.00002 0.00007 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00000 0.00003 0.00008 -0.00001 -0.00000 0.00001 -0.00004 -0.00004 -0.00009 -0.00000 0.00000 0.00004 -0.00010 0.00015 -0.00003 -0.00001 0.00004 0.00006 0.00003 0.00000 0.00000 -0.00005 -0.00003 0.00001 -0.00012 0.00016 -0.00008 -0.00003 0.00005 0.00002 -0.00005 0.00000 -0.00006 0.00002 0.00002 0.00003 0.00003 -0.00008 -0.00003 -0.00005 -0.00010 -0.00004 -0.00006 -0.00009 -0.00001 -0.00003 0.00005 0.00014 0.00004 0.00005 -0.00005 -0.00010 -0.00008 0.00000 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00004 -0.00009 -0.00003 -0.00002 -0.00008 -0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00015 -0.00015 0.00002 -0.00007 -0.00008 0.00010 -0.00011 -0.00012 0.00006 -0.00001 -0.00002 0.00016 0.00015 0.00006 0.00005 -0.00006 0.00009 0.00001 -0.00005 0.00010 0.00001 0.00007 -0.00010 -0.00011 0.00003 -0.00014 -0.00015 0.00009 -0.00009 -0.00010 -0.00001 -0.00002 0.00003 0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00002 0.00000 0.00001 0.00010 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00005 0.00002 -0.00000 0.00002 -0.00006 0.00004 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00006 0.00003 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00010 0.00004 -0.00008 -0.00001 0.00001 0.00005 -0.00018 0.00021 -0.00001 0.00002 0.00001 -0.00003 0.00009 0.00001 -0.00000 -0.00012 0.00005 0.00001 -0.00001 0.00004 -0.00009 -0.00002 0.00006 -0.00008 -0.00008 -0.00002 -0.00002 0.00023 0.00036 0.00018 0.00032 -0.00066 -0.00062 -0.00050 -0.00060 -0.00057 -0.00045 -0.00007 -0.00003 -0.00007 -0.00003 0.00010 0.00009 0.00006 0.00005 0.00003 -0.00012 0.00004 -0.00011 -0.00020 -0.00033 -0.00009 -0.00022 0.00063 0.00059 0.00052 0.00049 0.00045 0.00038 -0.00015 -0.00004 -0.00003 0.00008 -0.00065 -0.00064 -0.00039 -0.00069 -0.00068 -0.00043 -0.00071 -0.00070 -0.00045 0.00026 0.00006 0.00046 0.00026 0.00035 0.00015 -0.00024 -0.00014 -0.00023 -0.00004 0.00006 -0.00003 0.00042 0.00037 0.00037 0.00051 0.00046 0.00046 0.00055 0.00051 0.00050 2.58372 2.62000 2.86723 2.69397 2.06325 2.69398 2.06026 2.58371 2.06325 2.62004 2.86720 2.65478 2.07977 2.08456 2.96474 2.07985 2.08712 3.01270 3.01271 2.07978 2.08455 2.96481 2.08706 2.07989 2.05413 2.36833 1.86072 2.08744 2.09684 2.09889 2.09954 2.09182 2.09181 2.08743 2.09889 2.09685 2.05414 2.36837 1.86066 2.18367 2.04760 2.04759 1.94506 1.90873 1.86347 1.85341 1.96853 1.92493 1.95262 1.93669 1.79984 1.84348 2.01331 1.91995 1.83548 1.83554 2.60256 1.94496 1.90883 1.86352 1.85338 1.96840 1.92504 1.79987 1.92056 2.01272 1.93683 1.95250 1.84344 0.00181 -3.13563 -3.13417 0.01157 -0.00013 3.03854 3.13737 -0.10715 -0.82018 1.22363 -2.97671 2.32660 -1.91278 0.17007 -0.00353 -3.13938 3.13390 -0.00194 0.00355 -3.13393 3.13940 0.00191 -0.00184 3.13390 3.13564 -0.01180 0.00015 -3.03852 -3.13718 0.10734 0.81939 -1.22444 2.97611 -2.32761 1.91175 -0.17089 -3.04268 -0.00367 0.00417 3.04319 2.34213 -1.88704 0.16796 -1.79894 0.25507 2.31008 0.27003 2.32404 -1.90414 -0.10838 -3.05624 -2.24233 1.09300 1.95834 -0.98951 0.10744 -1.95973 2.24094 3.05529 0.98811 -1.09440 -0.16690 1.88890 -2.34031 -2.30884 -0.25305 1.80093 1.90542 -2.32197 -0.26799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001487 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.692866e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 13 16 17 17 17 20 20 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 14 15 16 20 18 19 20 21 22 1.3673 1.3865 1.5173 1.4256 1.0918 1.4256 1.0902 1.3672 1.0918 1.3865 1.5173 1.4048 1.1006 1.1031 1.5688 1.1006 1.1045 1.5943 1.5943 1.1006 1.1031 1.5689 1.1044 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 14 14 15 6 6 13 1 1 1 18 18 19 16 16 16 17 17 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 14 15 16 15 16 16 13 20 20 18 19 20 19 20 20 17 21 22 21 22 22 117.6923 135.6984 106.6087 119.6014 120.1392 120.259 120.2967 119.8511 119.8514 119.6011 120.2594 120.1391 117.692 135.7011 106.6062 125.1162 117.3185 117.3164 111.4431 109.3601 106.7682 106.1918 112.7941 110.2882 111.8815 110.9647 103.1227 105.6203 115.3644 109.9931 105.1654 105.1673 149.1152 111.4393 109.3632 106.7711 106.191 112.7878 110.2935 103.124 110.0409 115.3178 110.9771 111.8716 105.618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 5 5 5 5 5 11 11 11 12 12 12 10 10 14 14 15 15 6 6 6 13 13 13 1 1 1 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 13 20 14 15 16 14 15 16 14 15 16 6 20 6 20 6 20 17 21 22 17 21 22 16 21 22 16 21 22 16 21 0.1081 -179.6539 -179.5738 0.6642 -0.0202 174.0747 179.748 -6.1572 -46.9549 70.1443 -170.5238 133.339 -109.5617 9.7701 -0.1981 -179.8712 179.5637 -0.1095 0.1976 -179.5664 179.8707 0.1068 -0.1072 179.5659 179.6571 -0.6699 0.0197 -174.0753 -179.742 6.163 46.9118 -70.1888 170.489 -133.3903 109.5091 -9.8131 -174.3245 -0.2077 0.2404 174.3572 134.2312 -108.0832 9.6455 -103.0321 14.6535 132.3822 15.5121 133.1977 -109.0735 -6.2248 -175.1128 -128.5026 62.6094 112.1844 -56.7036 6.1698 -112.2767 128.4094 175.0576 56.6111 -62.7027 -9.5864 108.2047 -134.1107 -132.3163 -14.5252 103.1593 109.141 -133.0679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0138495468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.914 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:1.5364,.5055,.1633;1.2898,.8992,-1.1592;-.0277,.6003,-1.6875;-1.052,.0507,-.8277;-.6688,-.1555,.4949;.5722,-.0703,.7845;-.2455,.7963,-2.7166;2.0371,1.3854,-1.7509;-2.0405,-.1616,-1.178;-1.4364,-.3883,1.8846;-2.3756,-.8965,1.8173;-1.5993,.5858,2.2962;-.409,-1.1833,2.7727;-.4943,-1.0204,3.8268;-.5188,-2.232,2.591;.9576,-.7221,2.0452;2.7771,.5787,1.145;3.7362,.5773,.6707;2.6805,1.4788,1.7154;2.5728,-.6949,2.0645;2.9335,-1.5841,1.5912;3.0462,-.6189,3.0211; 0.000000 1.401789 0.000000 2.425060 1.450591 0.000000 2.808728 2.512771 1.445851 0.000000 2.325890 2.772108 2.396839 1.392324 0.000000 1.283427 2.287624 2.630672 2.291730 1.277190 0.000000 3.399083 2.189331 1.070005 2.184982 3.376151 3.698310 0.000000 2.165476 1.070000 2.209923 3.489456 3.839235 3.270109 2.547524 0.000000 3.877954 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3.988195 4.522295 4.566635 2.411006 0.000000 2.258722 3.072028 4.441709 5.044794 4.469030 3.231649 5.232229 3.066673 6.110194 5.400229 6.390758 5.577723 4.970092 5.514626 5.448455 3.361330 1.070000 0.000000 2.159866 3.245492 4.436821 4.736900 3.921511 2.776897 5.354382 3.526725 5.774963 4.523697 5.587214 4.410434 4.213114 4.558906 4.977241 2.814474 1.070009 1.737410 0.000000 2.475760 3.818321 4.745226 4.696790 3.641767 2.455749 5.746750 4.378582 5.663962 4.024948 4.958687 4.370433 3.103475 3.552285 3.492597 1.615514 1.584020 2.216919 2.204199 0.000000 2.890903 4.053854 4.928497 4.940456 4.027336 2.918578 5.859162 4.559793 5.867935 4.540084 5.358235 5.074697 3.567810 4.131033 3.652112 2.203016 2.213898 2.482679 3.075916 1.070003 0.000000 3.422045 4.781690 5.753738 5.661844 4.516337 3.379872 6.764523 5.273297 6.611758 4.630158 5.560739 4.853611 3.509789 3.653094 3.936531 2.307583 2.241941 2.726074 2.497845 1.070004 1.728836 0.000000 C9H11BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:1.6143,.4501,.1137;1.287,.8852,-1.1405;-.0708,.8336,-1.5717;-1.0823,.3277,-.7038;-.7435,-.1047,.5483;.5911,-.0302,.9165;-.336,1.1775,-2.5717;2.0623,1.2662,-1.8083;-2.1209,.2819,-1.0373;-1.4895,-.6828,1.7363;-2.1797,-1.4825,1.4276;-2.1142,.1031,2.1935;-.4041,-1.1767,2.7556;-.6355,-.8635,3.785;-.3607,-2.28,2.7831;.9512,-.5927,2.1524;2.8898,.3476,.929;3.7075,-.0981,.3425;3.2278,1.3598,1.2082;2.5405,-.483,2.2134;2.9914,-1.4902,2.1676;2.9456,-.0181,3.1251; 0.000000 1.367253 0.000000 2.413965 1.425573 0.000000 2.820447 2.472872 1.425601 0.000000 2.460928 2.820446 2.413971 1.367237 0.000000 1.386454 2.356592 2.715778 2.356605 1.386489 0.000000 3.397690 2.183597 1.090240 2.183626 3.397696 3.806015 0.000000 2.135545 1.091828 2.189291 3.462483 3.912168 3.356997 2.518421 0.000000 3.912166 3.462478 2.189318 1.091824 2.135527 3.357011 2.518460 4.366052 0.000000 3.681089 4.294632 3.905797 2.672260 1.517292 2.329587 4.832215 5.383113 3.003622 0.000000 4.456063 4.921354 4.336809 3.004025 2.175860 3.169862 5.144855 6.001738 3.031822 1.100567 0.000000 4.283431 4.826520 4.345805 3.083755 2.151439 2.994472 5.198420 5.899981 3.235713 1.103097 1.762143 0.000000 3.701390 4.721326 4.783110 3.832841 2.477265 2.384770 5.824721 5.734076 4.411440 1.568821 2.238366 2.208651 0.000000 4.501775 5.569085 5.647462 4.665638 3.326295 3.229129 6.683091 6.564945 5.174260 2.226998 2.885434 2.377774 1.100601 0.000000 4.298794 5.303550 5.361191 4.413484 3.142084 3.074308 6.374045 6.286990 4.925060 2.218318 2.404627 3.016798 1.104464 1.756638 0.000000 2.384032 3.624941 4.116786 3.624932 2.384036 1.404840 5.206534 4.514085 4.514073 2.477622 3.334689 3.143624 1.594276 2.292672 2.228369 0.000000 1.517261 2.672221 3.905748 4.294618 3.681103 2.329571 4.832155 3.003570 5.383097 4.570772 5.412770 5.167038 4.063175 4.695840 4.572418 2.477675 0.000000 2.175781 3.004082 4.336714 4.921120 4.455737 3.169524 5.144817 3.032075 6.001486 5.412342 6.144370 6.112125 4.887883 5.594470 5.221772 3.334278 1.100563 0.000000 2.151449 3.083517 4.345734 4.826746 4.283878 2.994885 5.198233 3.235185 5.900221 5.167624 6.112972 5.575532 4.692404 5.148567 5.348380 3.144292 1.103093 1.762127 0.000000 2.477339 3.832963 4.783215 4.721407 3.701442 2.384781 5.824837 4.411573 5.734156 4.063124 4.888503 4.691484 3.073416 3.563958 3.459850 1.594251 1.568884 2.238340 2.208772 0.000000 3.143209 4.414871 5.362799 5.305168 4.300206 3.075463 6.375714 4.926308 6.288677 4.573515 5.223874 5.348475 3.460275 4.020331 3.498468 2.228929 2.218496 2.404534 3.016397 1.104414 0.000000 3.325624 4.664928 5.646548 5.568064 4.500784 3.228239 6.682178 5.173713 6.563868 4.694795 5.594218 5.146240 3.563591 3.738228 4.020508 2.292110 2.226954 2.886093 2.377501 1.100632 1.756597 0.000000 C9H11BN(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 0 132.914 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:-.4877,1.2305,.0359;-1.8533,1.2365,-.0323;-2.5622,.0001,-.0655;-1.8534,-1.2363,-.0321;-.4879,-1.2304,.0361;.1504,0,.0677;-3.6509,.0002,-.122;-2.3963,2.1831,-.065;-2.3966,-2.1829,-.0647;.6009,-2.2854,.0967;.4409,-3.0725,-.6557;.5695,-2.7874,1.0785;1.9672,-1.5368,-.0879;2.7194,-1.8697,.6433;2.403,-1.7489,-1.0804;1.554,-.0001,.0088;.6011,2.2854,.0964;.4415,3.0719,-.6568;.5692,2.7882,1.0777;1.9675,1.5366,-.0872;2.405,1.7495,-1.0787;2.7187,1.8685,.6456; 1.5814898 1.4237566 0.7651218 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= 220 220 220 220 220 MxSgAt= 22 MxSgA2= 22. 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= 220 220 220 220 220 MxSgAt= 22 MxSgA2= 22. 1 0.7874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C N H H H C H H C H H B C H H C H H 13 13 13 13 13 14 1 1 1 13 1 1 13 1 1 11 13 1 1 13 1 1 0.05348 -0.04779 0.09113 -0.04773 0.05684 -0.02834 -0.00707 0.00178 0.00204 -0.00843 0.00035 0.00380 -0.00146 0.00176 0.00585 0.04074 -0.00306 0.00035 0.00368 -0.00633 0.00551 0.00151 60.11900 -53.72682 102.45118 -53.65944 63.89905 -9.15819 -31.61381 7.97741 9.11208 -9.47588 1.54915 16.97968 -1.63753 7.86471 26.12884 58.43565 -3.44436 1.57297 16.46541 -7.12070 24.62394 6.74444 21.45195 -19.17106 36.55713 -19.14702 22.80077 -3.26787 -11.28059 2.84654 3.25142 -3.38123 0.55278 6.05877 -0.58431 2.80632 9.32342 20.85129 -1.22903 0.56128 5.87527 -2.54084 8.78643 2.40659 20.05354 -17.92134 34.17404 -17.89886 21.31443 -3.05484 -10.54523 2.66098 3.03946 -3.16081 0.51674 5.66381 -0.54622 2.62338 8.71564 19.49203 -1.14892 0.52469 5.49227 -2.37521 8.21366 2.24970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.156255 0.072041 -0.233862 0.065589 -0.141063 -0.062678 0.036379 0.005883 0.006147 -0.004174 -0.001688 -0.000756 0.007060 0.003353 0.000893 -0.052244 -0.004447 -0.001962 -0.000509 0.003511 -0.000142 0.003018 -0.148602 0.057596 -0.250930 0.059574 -0.159916 -0.043631 -0.037556 -0.000501 -0.000659 0.003971 0.004861 0.002136 -0.010382 -0.000011 0.001678 -0.080832 0.004345 0.005253 0.002810 -0.006981 0.001606 0.000403 0.304857 -0.129637 0.484791 -0.125163 0.300979 0.106309 0.001176 -0.005382 -0.005488 0.000203 -0.003173 -0.001380 0.003321 -0.003342 -0.002571 0.133076 0.000102 -0.003292 -0.002302 0.003470 -0.001465 -0.003421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.002691 0.002919 0.016592 -0.007011 -0.007719 -0.000045 0.000899 0.004268 -0.003804 0.002585 -0.002848 -0.002074 -0.003083 -0.003738 -0.004251 0.007336 -0.002268 0.002363 0.002298 0.001517 0.003184 0.003556 -0.014100 0.010597 -0.108903 0.029844 -0.102633 -0.004464 0.005762 0.001538 0.001388 -0.003040 -0.000155 0.002572 -0.005645 0.000872 -0.001800 0.057758 -0.003240 -0.000111 0.002278 -0.005948 -0.002289 -0.000542 -0.050134 0.033289 -0.113929 0.017197 0.027554 -0.008851 -0.005460 0.001211 0.000311 0.000178 -0.001066 -0.005027 -0.002901 -0.000646 0.002888 0.026634 0.000428 0.000652 0.004824 0.007244 -0.004244 -0.000307 0.9357 -0.3526 -0.0097 0.3514 0.9295 0.1124 -0.0306 -0.1086 0.9936 -0.1571 -0.1536 0.3108 -21.084 -20.618 41.703 -7.523 -7.357 14.881 -7.033 -6.878 13.911 1 C 13 -0.0478 -0.1687 0.9845 -0.3864 0.912 0.1375 0.9211 0.3738 0.1088 -0.1359 0.0614 0.0745 -18.231 8.236 9.994 -6.505 2.939 3.566 -6.081 2.747 3.334 2 C 13 -0.0061 0.9889 0.1487 0.9894 -0.0156 0.1442 -0.1449 -0.148 0.9783 -0.2682 -0.25 0.5182 -35.986 -33.547 69.533 -12.841 -11.971 24.811 -12.004 -11.19 23.194 3 C 13 -0.1524 -0.0942 0.9838 0.3587 0.9223 0.1438 0.9209 -0.3748 0.1068 -0.1314 0.0595 0.0719 -17.637 7.988 9.649 -6.293 2.85 3.443 -5.883 2.665 3.218 4 C 13 0.8673 0.4702 0.1634 -0.4487 0.8806 -0.1523 -0.2155 0.0588 0.9747 -0.1646 -0.1607 0.3253 -22.085 -21.571 43.656 -7.881 -7.697 15.578 -7.367 -7.195 14.562 5 C 13 0.9995 0.0149 0.0272 -0.0164 0.9982 0.0582 -0.0262 -0.0587 0.9979 -0.0628 -0.0441 0.1069 -2.422 -1.703 4.125 -0.864 -0.608 1.472 -0.808 -0.568 1.376 6 N 14 -0.0227 0.9899 0.14 -0.1558 -0.1419 0.9775 0.9875 4.0E-4 0.1575 -0.0383 0.0011 0.0373 -20.461 0.56 19.901 -7.301 0.2 7.101 -6.825 0.187 6.638 7 H 1 -0.0662 -0.1744 0.9824 -0.4643 0.8769 0.1244 0.8832 0.448 0.139 -0.0057 -0.0026 0.0083 -3.042 -1.381 4.423 -1.085 -0.493 1.578 -1.015 -0.461 1.475 8 H 1 -0.1716 -0.1856 0.9675 0.3715 0.8974 0.2381 0.9124 -0.4003 0.085 -0.0058 -0.0022 0.0079 -3.091 -1.148 4.239 -1.103 -0.41 1.513 -1.031 -0.383 1.414 9 H 1 0.8793 -0.2287 0.4179 -0.3472 0.2928 0.8909 0.3261 0.9284 -0.1781 -0.0063 0.0014 0.0048 -0.844 0.194 0.65 -0.301 0.069 0.232 -0.282 0.065 0.217 10 C 13 0.4631 0.2629 0.8464 0.8173 0.2427 -0.5226 -0.3428 0.9338 -0.1024 -0.0036 -0.0024 0.006 -1.915 -1.299 3.214 -0.683 -0.464 1.147 -0.639 -0.433 1.072 11 H 1 -0.2483 0.4999 0.8297 0.8905 0.455 -0.0076 -0.3813 0.737 -0.5581 -0.0052 -0.0018 0.007 -2.763 -0.981 3.744 -0.986 -0.35 1.336 -0.922 -0.327 1.249 12 H 1 0.23 0.937 0.263 0.5271 -0.3471 0.7757 0.8181 -0.0398 -0.5737 -0.012 8.0E-4 0.0112 -1.604 0.105 1.499 -0.572 0.038 0.535 -0.535 0.035 0.5 13 C 13 -0.0621 0.1178 0.9911 0.549 0.8333 -0.0647 0.8335 -0.5401 0.1164 -0.0035 -0.0024 0.0059 -1.853 -1.293 3.146 -0.661 -0.461 1.123 -0.618 -0.431 1.05 14 H 1 -0.1512 -0.5302 0.8343 0.7715 0.4644 0.4349 -0.618 0.7094 0.3388 -0.0041 -0.0027 0.0068 -2.177 -1.43 3.607 -0.777 -0.51 1.287 -0.726 -0.477 1.203 15 H 1 -0.0152 0.9929 -0.1177 0.9619 -0.0176 -0.2729 0.2731 0.1174 0.9548 -0.0841 -0.0688 0.1529 -14.4 -11.774 26.173 -5.138 -4.201 9.339 -4.803 -3.927 8.731 16 B 11 0.8876 0.1696 0.4283 -0.3458 -0.369 0.8627 -0.3044 0.9138 0.2689 -0.0064 0.0012 0.0052 -0.865 0.163 0.701 -0.309 0.058 0.25 -0.288 0.054 0.234 17 C 13 0.3221 -0.1576 0.9335 0.9034 -0.2439 -0.3528 0.2832 0.9569 0.0638 -0.0034 -0.0026 0.006 -1.836 -1.364 3.199 -0.655 -0.487 1.142 -0.612 -0.455 1.067 18 H 1 -0.1902 -0.4592 0.8677 0.9024 -0.4299 -0.0298 0.3867 0.7774 0.4961 -0.0054 -0.0017 0.007 -2.856 -0.895 3.752 -1.019 -0.32 1.339 -0.953 -0.299 1.251 19 H 1 -0.2736 0.8241 -0.496 0.7611 0.5008 0.4122 -0.5881 0.2648 0.7642 -0.0118 0.0013 0.0106 -1.589 0.173 1.417 -0.567 0.062 0.505 -0.53 0.058 0.473 20 C 13 0.0174 0.5681 0.8228 0.8705 -0.4134 0.2671 0.4919 0.7116 -0.5017 -0.0044 -0.0024 0.0068 -2.371 -1.257 3.628 -0.846 -0.449 1.295 -0.791 -0.419 1.21 21 H 1 2.63812494e-01 4.95829648e-03 9.14416895e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 7 1 1 1 6 1 1 6 1 1 5 6 1 1 6 1 1 0.095747549 0.056409300 -0.075217994 -0.024150284 -0.018909418 0.028877443 0.008304009 -0.007277558 0.021316290 0.035698690 0.012785661 0.018156567 -0.139811893 -0.007560866 -0.019490650 0.046170324 -0.053059672 0.127494842 -0.002894317 0.003308062 -0.014698453 0.009956101 0.006686524 -0.008793552 -0.014812372 0.001836159 -0.004188793 0.036416540 -0.024308246 -0.029472499 -0.018999240 -0.007335058 -0.006773245 -0.003971064 0.021132122 0.008105016 0.014676071 0.027722303 -0.039436380 -0.002324191 0.005861699 0.018908514 -0.004823587 -0.025298264 -0.001835706 0.000570420 0.005833218 0.001472061 -0.032123774 -0.039325851 -0.019192241 0.015865900 0.002348981 -0.014161975 -0.002044993 0.018509894 0.013916272 -0.036813291 0.035167520 -0.009740800 0.010060411 -0.018358032 -0.013063575 0.009302990 0.003831521 0.017818859 0.139811893 0.034615337 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7882 0.7880 0.7883 0.7885 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 open 1 1 1 -428.753477214160 -428.753510434695 -0.000033220536 -428.753512873711 -0.000002439015 -428.753512957603 -0.000000083892 -428.753512975878 -0.000000018275 -428.753512977854 -0.000000001976 -428.753512978150 -0.000000000296 -428.753512978197 -0.000000000047 -428.753512978211 -0.000000000015 -428.753512978211 0.000000000000 -428.753512978215 -0.000000000003 -428.753512978 11 0.7884 4.237772456594e+02 -2.135091735012e+03 7.109367765682e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572761578 LenY= 1572712737 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. 0.7884 (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 C C C C C N H H H C H H C H H B C H H C H H 13 13 13 13 13 14 1 1 1 13 1 1 13 1 1 11 13 1 1 13 1 1 0.06001 -0.05210 0.09539 -0.05210 0.06001 -0.01905 -0.00774 0.00190 0.00190 -0.01325 0.00360 0.00618 -0.00751 0.00316 0.00493 0.02485 -0.01326 0.00361 0.00617 -0.00752 0.00492 0.00317 67.46628 -58.56707 107.23409 -58.56707 67.46123 -6.15636 -34.58420 8.47054 8.47086 -14.89695 16.09636 27.61511 -8.44290 14.11107 22.01960 35.64733 -14.90165 16.13273 27.59835 -8.45298 21.99207 14.15675 24.07364 -20.89819 38.26379 -20.89819 24.07185 -2.19674 -12.34050 3.02250 3.02261 -5.31560 5.74358 9.85376 -3.01264 5.03518 7.85714 12.71985 -5.31728 5.75656 9.84778 -3.01623 7.84732 5.05148 22.50433 -19.53587 35.76944 -19.53587 22.50265 -2.05354 -11.53605 2.82547 2.82557 -4.96909 5.36917 9.21141 -2.81625 4.70695 7.34495 11.89067 -4.97066 5.38130 9.20582 -2.81961 7.33576 4.72218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.186155 0.078313 -0.266121 0.078313 -0.186132 -0.076217 0.039140 0.006030 0.006029 -0.002803 -0.001880 -0.001354 0.004892 0.002452 0.001532 -0.043691 -0.002805 -0.001879 -0.001355 0.004887 0.001535 0.002451 -0.182757 0.066697 -0.288425 0.066701 -0.182731 -0.071128 -0.039354 0.000249 0.000250 0.001746 0.005261 0.004117 -0.005073 0.000324 0.000279 -0.062722 0.001741 0.005258 0.004120 -0.005073 0.000279 0.000324 0.368912 -0.145010 0.554546 -0.145014 0.368863 0.147344 0.000214 -0.006279 -0.006279 0.001058 -0.003381 -0.002763 0.000181 -0.002777 -0.001811 0.106413 0.001063 -0.003379 -0.002765 0.000187 -0.001815 -0.002775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.001863 0.008079 -0.000004 -0.008077 -0.001867 -0.000002 -0.000005 0.004508 -0.004510 -0.000564 -0.003089 -0.003266 -0.003080 -0.003242 -0.003202 -0.000002 0.000566 0.003091 0.003267 0.003078 0.003201 0.003243 -0.027157 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0.9127 0.2293 -0.004 -0.003 0.007 -2.114 -1.614 3.728 -0.754 -0.576 1.33 -0.705 -0.538 1.244 11 H 1 -0.0111 0.3936 0.9192 0.9228 0.3582 -0.1422 -0.3852 0.8467 -0.3671 -0.0043 -0.0028 0.0072 -2.321 -1.517 3.837 -0.828 -0.541 1.369 -0.774 -0.506 1.28 12 H 1 0.2831 0.9119 0.2973 0.0889 -0.3336 0.9385 0.955 -0.2393 -0.1755 -0.0066 7.0E-4 0.0059 -0.885 0.089 0.797 -0.316 0.032 0.284 -0.295 0.03 0.266 13 C 13 -0.2174 0.0034 0.9761 0.5612 0.8186 0.1222 0.7986 -0.5743 0.1799 -0.0031 -0.002 0.0051 -1.63 -1.071 2.701 -0.582 -0.382 0.964 -0.544 -0.357 0.901 14 H 1 0.1077 -0.4331 0.8949 0.6962 0.6754 0.2431 0.7097 -0.5968 -0.3743 -0.003 -0.0023 0.0053 -1.613 -1.231 2.844 -0.576 -0.439 1.015 -0.538 -0.411 0.949 15 H 1 1.0E-4 1.0 0.0 0.9924 -1.0E-4 -0.1227 0.1227 -1.0E-4 0.9924 -0.0627 -0.046 0.1087 -10.739 -7.88 18.619 -3.832 -2.812 6.644 -3.582 -2.628 6.211 16 B 11 0.9925 -0.1138 0.0449 0.0246 0.5446 0.8383 0.1198 0.8309 -0.5433 -0.0029 5.0E-4 0.0023 -0.387 0.072 0.315 -0.138 0.026 0.112 -0.129 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2.88636 2.92782 2.97352 2.99374 3.01819 3.04309 3.10390 3.12471 3.12890 3.13752 3.18542 3.21278 3.43723 3.69564 2-A. 2.56094701e-01 5.96284175e-05 -3.02438235e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6509 0.0002 -0.0077 0.6510 -64.1434 -59.9980 -66.6841 0.0004 0.2387 -0.0009 -0.5349 3.6105 -3.0756 0.0004 0.2387 -0.0009 -10.1380 0.0010 0.3309 -4.5469 -0.0006 -0.6106 7.3790 0.0019 0.0653 -0.0011 -1039.3519 -944.9371 -100.1118 -0.0028 5.7970 -0.0018 -0.0066 -2.0759 0.0006 -328.4222 -203.1518 -173.8195 -0.0102 2.4970 0.0056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -428.753513 0.788394 0. 0.750948 7.189E-9 1.199E-5 2.3832903,-1.9018845,-0.4814058,0.9507221,-0.4199952,-0.694972 C01 [X(C9H11B1N1)] 0.064714 -0.0956372 0.2286029 -0.000015044 -0.000008264 -0.000001472 0.000014965 -0.000000419 0.000015163 -0.000014175 0.000000631 -0.000004583 0.000001411 0.000001951 0.000004241 0.000027124 -0.000010210 0.000016730 -0.000028278 0.000008772 -0.000007507 -0.000001415 0.000001059 -0.000000332 -0.000002956 0.000000757 -0.000001792 -0.000000038 0.000000700 -0.000004850 -0.000010433 0.000010891 -0.000041071 0.000002931 -0.000003437 0.000005728 -0.000002642 0.000006247 0.000004518 0.000030584 -0.000029406 0.000000220 0.000001288 0.000012985 -0.000000595 -0.000010566 0.000002642 -0.000000980 -0.000002359 -0.000003772 0.000016888 0.000001410 0.000005839 -0.000016707 0.000003696 -0.000006276 0.000002935 0.000003957 0.000002742 0.000002858 -0.000003763 0.000015490 0.000030392 -0.000002445 -0.000010918 -0.000012204 0.000006749 0.000001997 -0.000007579 132.914 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:1.6143,.4501,.1137;1.287,.8852,-1.1405;-.0708,.8336,-1.5717;-1.0823,.3277,-.7038;-.7435,-.1047,.5482;.5911,-.0302,.9165;-.336,1.1775,-2.5717;2.0623,1.2662,-1.8083;-2.1209,.2819,-1.0373;-1.4895,-.6828,1.7363;-2.1797,-1.4825,1.4276;-2.1142,.1031,2.1935;-.4041,-1.1767,2.7556;-.6355,-.8635,3.785;-.3607,-2.28,2.7831;.9512,-.5927,2.1524;2.8898,.3476,.929;3.7075,-.0981,.3425;3.2278,1.3598,1.2082;2.5405,-.483,2.2134;2.9914,-1.4902,2.1676;2.9456,-.0181,3.1251; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 60 C1[X(C9H11BN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.914 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:1.6143,.4501,.1137;1.287,.8852,-1.1405;-.0708,.8336,-1.5717;-1.0823,.3277,-.7038;-.7435,-.1047,.5483;.5911,-.0302,.9165;-.336,1.1775,-2.5717;2.0623,1.2662,-1.8083;-2.1209,.2819,-1.0373;-1.4895,-.6828,1.7363;-2.1797,-1.4825,1.4276;-2.1142,.1031,2.1935;-.4041,-1.1767,2.7556;-.6355,-.8635,3.785;-.3607,-2.28,2.7831;.9512,-.5927,2.1524;2.8898,.3476,.929;3.7075,-.0981,.3425;3.2278,1.3598,1.2082;2.5405,-.483,2.2134;2.9914,-1.4902,2.1676;2.9456,-.0181,3.1251; 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 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "63_rad.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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 13 16 17 17 17 20 20 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 14 15 16 20 18 19 20 21 22 1.3673 1.3865 1.5173 1.4256 1.0918 1.4256 1.0902 1.3672 1.0918 1.3865 1.5173 1.4048 1.1006 1.1031 1.5688 1.1006 1.1045 1.5943 1.5943 1.1006 1.1031 1.5689 1.1044 1.1006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 14 14 15 6 6 13 1 1 1 18 18 19 16 16 16 17 17 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 14 15 16 15 16 16 13 20 20 18 19 20 19 20 20 17 21 22 21 22 22 117.6923 135.6984 106.6087 119.6014 120.1392 120.259 120.2967 119.8511 119.8514 119.6011 120.2594 120.1391 117.692 135.7011 106.6062 125.1162 117.3185 117.3164 111.4431 109.3601 106.7682 106.1918 112.7941 110.2882 111.8815 110.9647 103.1227 105.6203 115.3644 109.9931 105.1654 105.1673 149.1152 111.4393 109.3632 106.7711 106.191 112.7878 110.2935 103.124 110.0409 115.3178 110.9771 111.8716 105.618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 5 5 5 5 5 11 11 11 12 12 12 10 10 14 14 15 15 6 6 6 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 13 20 14 15 16 14 15 16 14 15 16 6 20 6 20 6 20 17 21 22 17 21 22 16 21 22 16 21 22 16 21 22 0.1081 -179.6539 -179.5738 0.6642 -0.0202 174.0747 179.748 -6.1572 -46.9549 70.1443 -170.5238 133.339 -109.5617 9.7701 -0.1981 -179.8712 179.5637 -0.1095 0.1976 -179.5664 179.8707 0.1068 -0.1072 179.5659 179.6571 -0.6699 0.0197 -174.0753 -179.742 6.163 46.9118 -70.1888 170.489 -133.3903 109.5091 -9.8131 -174.3245 -0.2077 0.2404 174.3572 134.2312 -108.0832 9.6455 -103.0321 14.6535 132.3822 15.5121 133.1977 -109.0735 -6.2248 -175.1128 -128.5026 62.6094 112.1844 -56.7036 6.1698 -112.2767 128.4094 175.0576 56.6111 -62.7027 -9.5864 108.2047 -134.1107 -132.3163 -14.5252 103.1593 109.141 -133.0679 -15.3834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00075 0.00345 0.00579 0.01186 0.01262 0.01321 0.01652 0.02089 0.02282 0.02305 0.02607 0.03102 0.03439 0.03876 0.04019 0.04038 0.04520 0.04580 0.06000 0.06105 0.07018 0.07066 0.08028 0.08211 0.08614 0.08920 0.10519 0.11178 0.11857 0.15136 0.16550 0.18067 0.19420 0.21238 0.21260 0.21497 0.22452 0.22565 0.24428 0.28187 0.28583 0.31205 0.31605 0.33289 0.33309 0.33481 0.33490 0.34252 0.34256 0.34320 0.34393 0.36377 0.36601 0.36914 0.37205 0.38556 0.39929 0.45448 0.55572 Angle between quadratic step and forces= 79.65 degrees. 1 2 0.00068039 0.00000041 0.00000035 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.58373 2.62002 2.86721 2.69394 2.06326 2.69400 2.06026 2.58370 2.06325 2.62009 2.86727 2.65476 2.07977 2.08455 2.96464 2.07983 2.08713 3.01275 3.01270 2.07976 2.08454 2.96476 2.08704 2.07989 2.05412 2.36838 1.86067 2.08744 2.09682 2.09892 2.09957 2.09180 2.09180 2.08743 2.09892 2.09682 2.05411 2.36843 1.86063 2.18369 2.04759 2.04756 1.94505 1.90869 1.86346 1.85340 1.96863 1.92489 1.95270 1.93670 1.79983 1.84342 2.01349 1.91974 1.83548 1.83552 2.60255 1.94498 1.90875 1.86351 1.85338 1.96852 1.92499 1.79985 1.92058 2.01268 1.93692 1.95253 1.84338 0.00189 -3.13555 -3.13415 0.01159 -0.00035 3.03818 3.13719 -0.10746 -0.81952 1.22425 -2.97620 2.32720 -1.91221 0.17052 -0.00346 -3.13934 3.13398 -0.00191 0.00345 -3.13402 3.13934 0.00186 -0.00187 3.13402 3.13561 -0.01169 0.00034 -3.03819 -3.13709 0.10756 0.81877 -1.22503 2.97559 -2.32810 1.91129 -0.17127 -3.04254 -0.00362 0.00420 3.04311 2.34278 -1.88641 0.16835 -1.79825 0.25575 2.31051 0.27074 2.32474 -1.90369 -0.10864 -3.05629 -2.24279 1.09274 1.95799 -0.98966 0.10768 -1.95960 2.24117 3.05533 0.98805 -1.09437 -0.16731 1.88853 -2.34067 -2.30936 -0.25351 1.80047 1.90487 -2.32247 -0.26849 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 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0.00086 0.00048 0.00134 0.00096 0.00121 0.00083 0.00007 0.00036 0.00024 0.00045 0.00074 0.00062 0.00011 -0.00025 -0.00025 0.00015 -0.00021 -0.00021 0.00019 -0.00017 -0.00017 -0.00002 -0.00001 0.00000 0.00003 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00007 -0.00006 0.00003 0.00000 0.00000 0.00017 0.00004 -0.00005 -0.00003 0.00001 0.00001 0.00001 0.00005 0.00004 -0.00002 0.00003 -0.00007 0.00004 0.00000 0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00004 0.00002 0.00003 -0.00011 0.00008 -0.00004 0.00001 0.00004 -0.00004 0.00012 0.00004 -0.00000 -0.00021 0.00010 -0.00017 0.00006 0.00003 0.00004 -0.00051 0.00057 0.00002 -0.00001 0.00003 0.00002 0.00007 -0.00001 0.00001 -0.00010 0.00002 0.00001 -0.00025 0.00029 -0.00016 0.00000 0.00008 -0.00009 -0.00009 0.00006 0.00006 0.00026 0.00043 0.00015 0.00032 -0.00050 -0.00044 -0.00039 -0.00036 -0.00030 -0.00025 -0.00007 -0.00003 -0.00007 -0.00004 0.00008 0.00012 0.00004 0.00008 0.00007 0.00006 0.00003 0.00002 -0.00025 -0.00042 -0.00025 -0.00041 0.00123 0.00118 0.00097 0.00122 0.00117 0.00096 -0.00045 -0.00025 -0.00030 -0.00010 -0.00179 -0.00181 -0.00110 -0.00195 -0.00197 -0.00125 -0.00202 -0.00203 -0.00132 0.00086 0.00048 0.00134 0.00096 0.00121 0.00083 0.00007 0.00036 0.00024 0.00045 0.00074 0.00062 0.00011 -0.00025 -0.00025 0.00015 -0.00021 -0.00021 0.00019 -0.00017 -0.00017 2.58371 2.62001 2.86721 2.69397 2.06325 2.69397 2.06026 2.58371 2.06325 2.62001 2.86721 2.65479 2.07977 2.08455 2.96481 2.07987 2.08708 3.01271 3.01271 2.07977 2.08455 2.96481 2.08708 2.07987 2.05415 2.36832 1.86071 2.08744 2.09685 2.09889 2.09953 2.09182 2.09182 2.08744 2.09889 2.09685 2.05415 2.36832 1.86071 2.18365 2.04760 2.04760 1.94501 1.90881 1.86350 1.85340 1.96842 1.92500 1.95253 1.93676 1.79986 1.84346 2.01298 1.92031 1.83550 1.83551 2.60258 1.94500 1.90882 1.86350 1.85339 1.96842 1.92500 1.79987 1.92033 2.01296 1.93676 1.95253 1.84346 0.00180 -3.13564 -3.13409 0.01166 -0.00009 3.03861 3.13735 -0.10714 -0.82002 1.22381 -2.97659 2.32684 -1.91251 0.17027 -0.00352 -3.13938 3.13391 -0.00195 0.00352 -3.13391 3.13938 0.00195 -0.00180 3.13408 3.13564 -0.01167 0.00009 -3.03861 -3.13734 0.10715 0.81999 -1.22384 2.97657 -2.32688 1.91247 -0.17031 -3.04299 -0.00388 0.00389 3.04301 2.34098 -1.88822 0.16725 -1.80020 0.25378 2.30925 0.26872 2.32270 -1.90501 -0.10779 -3.05581 -2.24145 1.09370 1.95920 -0.98883 0.10775 -1.95924 2.24141 3.05578 0.98879 -1.09375 -0.16721 1.88828 -2.34093 -2.30920 -0.25372 1.80026 1.90506 -2.32264 -0.26866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.003840 0.000680 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.504132e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 220 A 209 A 209 352 220 39 38 571.6378890742 22 22 22 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 -0.0136892679 0.000000 1.367253 0.000000 2.413965 1.425573 0.000000 2.820447 2.472872 1.425601 0.000000 2.460928 2.820446 2.413971 1.367237 0.000000 1.386454 2.356592 2.715778 2.356605 1.386489 0.000000 3.397690 2.183597 1.090240 2.183626 3.397696 3.806015 0.000000 2.135545 1.091828 2.189291 3.462483 3.912168 3.356997 2.518421 0.000000 3.912166 3.462478 2.189318 1.091824 2.135527 3.357011 2.518460 4.366052 0.000000 3.681089 4.294632 3.905797 2.672260 1.517292 2.329587 4.832215 5.383113 3.003622 0.000000 4.456063 4.921354 4.336809 3.004025 2.175860 3.169862 5.144855 6.001738 3.031822 1.100567 0.000000 4.283431 4.826520 4.345805 3.083755 2.151439 2.994472 5.198420 5.899981 3.235713 1.103097 1.762143 0.000000 3.701390 4.721326 4.783110 3.832841 2.477265 2.384770 5.824721 5.734076 4.411440 1.568821 2.238366 2.208651 0.000000 4.501775 5.569085 5.647462 4.665638 3.326295 3.229129 6.683091 6.564945 5.174260 2.226998 2.885434 2.377774 1.100601 0.000000 4.298794 5.303550 5.361191 4.413484 3.142084 3.074308 6.374045 6.286990 4.925060 2.218318 2.404627 3.016798 1.104464 1.756638 0.000000 2.384032 3.624941 4.116786 3.624932 2.384036 1.404840 5.206534 4.514085 4.514073 2.477622 3.334689 3.143624 1.594276 2.292672 2.228369 0.000000 1.517261 2.672221 3.905748 4.294618 3.681103 2.329571 4.832155 3.003570 5.383097 4.570772 5.412770 5.167038 4.063175 4.695840 4.572418 2.477675 0.000000 2.175781 3.004082 4.336714 4.921120 4.455737 3.169524 5.144817 3.032075 6.001486 5.412342 6.144370 6.112125 4.887883 5.594470 5.221772 3.334278 1.100563 0.000000 2.151449 3.083517 4.345734 4.826746 4.283878 2.994885 5.198233 3.235185 5.900221 5.167624 6.112972 5.575532 4.692404 5.148567 5.348380 3.144292 1.103093 1.762127 0.000000 2.477339 3.832963 4.783215 4.721407 3.701442 2.384781 5.824837 4.411573 5.734156 4.063124 4.888503 4.691484 3.073416 3.563958 3.459850 1.594251 1.568884 2.238340 2.208772 0.000000 3.143209 4.414871 5.362799 5.305168 4.300206 3.075463 6.375714 4.926308 6.288677 4.573515 5.223874 5.348475 3.460275 4.020331 3.498468 2.228929 2.218496 2.404534 3.016397 1.104414 0.000000 3.325624 4.664928 5.646548 5.568064 4.500784 3.228239 6.682178 5.173713 6.563868 4.694795 5.594218 5.146240 3.563591 3.738228 4.020508 2.292110 2.226954 2.886093 2.377501 1.100632 1.756597 0.000000 C9H11BN(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 0 132.914 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:-.4877,1.2305,.0359;-1.8533,1.2365,-.0323;-2.5622,.0001,-.0655;-1.8534,-1.2363,-.0321;-.4879,-1.2304,.0361;.1504,0,.0677;-3.6509,.0002,-.122;-2.3963,2.1831,-.065;-2.3966,-2.1829,-.0647;.6009,-2.2854,.0967;.4409,-3.0725,-.6557;.5695,-2.7874,1.0785;1.9672,-1.5368,-.0879;2.7194,-1.8697,.6433;2.403,-1.7489,-1.0804;1.554,-.0001,.0088;.6011,2.2854,.0964;.4415,3.0719,-.6568;.5692,2.7882,1.0777;1.9675,1.5366,-.0872;2.405,1.7495,-1.0787;2.7187,1.8685,.6456; 1.5814898 1.4237566 0.7651218 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= 220 220 220 220 220 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -428.753512978217 -428.753512978 1 0.7884 4.237772457685e+02 -2.135091734415e+03 7.109367758617e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572761578 LenY= 1572712737 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. 0.7884 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6585 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=980443044. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.90D-14 1.45D-09 XBig12= 1.62D+02 7.25D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.90D-14 1.45D-09 XBig12= 1.47D+01 7.19D-01. 66 vectors produced by pass 2 Test12= 1.90D-14 1.45D-09 XBig12= 5.18D-01 1.99D-01. 66 vectors produced by pass 3 Test12= 1.90D-14 1.45D-09 XBig12= 1.12D-02 2.00D-02. 66 vectors produced by pass 4 Test12= 1.90D-14 1.45D-09 XBig12= 9.72D-05 1.41D-03. 66 vectors produced by pass 5 Test12= 1.90D-14 1.45D-09 XBig12= 1.26D-06 1.32D-04. 66 vectors produced by pass 6 Test12= 1.90D-14 1.45D-09 XBig12= 1.44D-08 1.66D-05. 38 vectors produced by pass 7 Test12= 1.90D-14 1.45D-09 XBig12= 9.48D-11 9.21D-07. 8 vectors produced by pass 8 Test12= 1.90D-14 1.45D-09 XBig12= 5.12D-13 6.74D-08. 3 vectors produced by pass 9 Test12= 1.90D-14 1.45D-09 XBig12= 4.30D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 511 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.194 -0.003 120.381 1.801 -0.002 66.781 157.261 -0.002 123.389 2.667 -0.003 84.110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C N H H H C H H C H H B C H H C H H 13 13 13 13 13 14 1 1 1 13 1 1 13 1 1 11 13 1 1 13 1 1 0.06001 -0.05210 0.09539 -0.05210 0.06001 -0.01905 -0.00774 0.00190 0.00190 -0.01325 0.00360 0.00618 -0.00751 0.00316 0.00493 0.02485 -0.01326 0.00361 0.00617 -0.00752 0.00492 0.00317 67.46635 -58.56708 107.23402 -58.56697 67.46112 -6.15637 -34.58418 8.47055 8.47083 -14.89693 16.09633 27.61509 -8.44291 14.11108 22.01960 35.64737 -14.90167 16.13274 27.59838 -8.45298 21.99207 14.15675 24.07367 -20.89819 38.26376 -20.89815 24.07181 -2.19674 -12.34049 3.02250 3.02260 -5.31559 5.74357 9.85375 -3.01264 5.03519 7.85714 12.71987 -5.31729 5.75656 9.84779 -3.01623 7.84732 5.05148 22.50435 -19.53588 35.76942 -19.53584 22.50261 -2.05354 -11.53604 2.82547 2.82557 -4.96908 5.36916 9.21140 -2.81625 4.70695 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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) 0 2-A -428.753513 0.788394 0. 0.750948 2.159E-9 1.199E-5 0.1843316 0.1931585 -428.5603544 -428.5594103 -428.603887 2.3832909,-1.9018847,-0.4814062,0.9507225,-0.419996,-0.6949717 C01 [X(C9H11B1N1)] 0.064714 -0.0956372 0.2286029 0.2530917 -0.0017684 0.1282475 0.1235288 -0.027618 0.0456478 -0.058948 0.0107193 -0.0691901 0.2520898 -0.0260184 0.1908614 0.0129137 -0.0663925 -0.0968043 0.1168136 -0.1063725 0.2002272 -0.3531432 -0.014663 -0.0112651 -0.015735 -0.2451881 0.0542017 -0.0124944 0.0597284 -0.3462324 0.1246816 0.0853201 -0.1055088 0.0462463 -0.0252763 -0.1782588 -0.0318882 -0.1673576 0.2865426 0.1799204 0.1264312 -0.2360198 0.0056197 -0.0212416 -0.0212608 -0.0427869 -0.0123199 -0.0025544 -0.6122984 -0.0326124 -0.0859546 -0.0202992 -0.2662332 0.3210414 -0.0703603 0.2547769 -0.6604721 0.0367228 -0.0030865 -0.0355363 -0.0035682 0.1130871 0.0707322 -0.0361516 0.0733252 -0.0599777 -0.012873 -0.0554484 0.0892786 -0.0467826 0.09069 0.0432736 0.0667284 0.0411832 0.0411928 -0.0807487 -0.01049 -0.0546393 -0.0196941 0.1113946 0.0014867 -0.0327782 0.0065395 0.0883671 -0.0056036 -0.0111451 0.0278606 0.0104851 0.135414 0.0025998 0.021137 0.0384561 0.0488919 -0.0408035 -0.0650322 -0.0187379 -0.1104295 -0.0208501 0.0083744 -0.0439512 -0.0174521 0.0118207 -0.0244989 0.0501655 0.0347832 0.083973 -0.0230138 -0.0402393 0.0895367 -0.002502 -0.0276882 -0.3046629 -0.1225759 0.1302221 -0.0690147 -0.1118256 0.1856279 0.0135218 0.0627588 -0.1089524 0.0580553 0.0109174 0.0850848 0.0341743 0.0738695 -0.0527142 0.0178112 -0.0046198 -0.1105491 0.0710163 -0.0263164 0.0332354 0.0249109 -0.1292494 0.0806728 -0.0334571 0.0037264 0.0437049 0.8701963 0.0524933 0.0808255 0.0122673 0.4399319 -0.4808558 0.0294047 -0.2622892 0.6914017 0.0066003 -0.0362417 -0.0077635 -0.0691184 0.1099783 0.009508 -0.0152743 0.0349138 0.0618814 -0.0752834 0.0240648 0.0422278 0.0734229 0.045173 -0.0127061 0.0723273 -0.0080739 -0.0196794 -0.0050935 -0.0375139 -0.0174558 -0.0776411 -0.0826599 -0.0217422 -0.0801338 -0.0253313 0.0126413 -0.3924455 0.0113348 -0.1005979 -0.0068885 -0.0604498 0.1154852 0.0613012 0.0457149 -0.0728621 0.0176423 0.1025256 -0.0661044 0.0753644 -0.0838936 0.0459792 0.0310482 -0.0068512 0.0519941 0.0374376 -0.0203405 -0.1030435 -0.0637352 0.0443535 -0.0800492 -0.0614062 -0.018673 -0.0605077 121.2944523|4.2150232|79.7000022|10.3391983|-29.0759648|139.361511 -0.000015028 -0.000008264 -0.000001471 0.000014952 -0.000000417 0.000015156 -0.000014133 0.000000637 -0.000004581 0.000001393 0.000001935 0.000004276 0.000027120 -0.000010206 0.000016716 -0.000028286 0.000008779 -0.000007522 -0.000001419 0.000001063 -0.000000346 -0.000002959 0.000000757 -0.000001792 -0.000000041 0.000000700 -0.000004851 -0.000010430 0.000010896 -0.000041069 0.000002929 -0.000003438 0.000005726 -0.000002640 0.000006245 0.000004515 0.000030586 -0.000029409 0.000000222 0.000001289 0.000012985 -0.000000597 -0.000010567 0.000002642 -0.000000980 -0.000002356 -0.000003774 0.000016908 0.000001400 0.000005842 -0.000016708 0.000003695 -0.000006275 0.000002936 0.000003956 0.000002737 0.000002857 -0.000003762 0.000015487 0.000030391 -0.000002446 -0.000010916 -0.000012204 0.000006747 0.000001994 -0.000007583 132.914 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:1.6143,.4501,.1137;1.287,.8852,-1.1405;-.0708,.8336,-1.5717;-1.0823,.3277,-.7038;-.7435,-.1047,.5482;.5911,-.0302,.9165;-.336,1.1775,-2.5717;2.0623,1.2662,-1.8083;-2.1209,.2819,-1.0373;-1.4895,-.6828,1.7363;-2.1797,-1.4825,1.4276;-2.1142,.1031,2.1935;-.4041,-1.1767,2.7556;-.6355,-.8635,3.785;-.3607,-2.28,2.7831;.9512,-.5927,2.1524;2.8898,.3476,.929;3.7075,-.0981,.3425;3.2278,1.3598,1.2082;2.5405,-.483,2.2134;2.9914,-1.4902,2.1676;2.9456,-.0181,3.1251; Gaussian 16 5-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C9H11BN)] 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 0 132.914 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:1.6143,.4501,.1137;1.287,.8852,-1.1405;-.0708,.8336,-1.5717;-1.0823,.3277,-.7038;-.7435,-.1047,.5483;.5911,-.0302,.9165;-.336,1.1775,-2.5717;2.0623,1.2662,-1.8083;-2.1209,.2819,-1.0373;-1.4895,-.6828,1.7363;-2.1797,-1.4825,1.4276;-2.1142,.1031,2.1935;-.4041,-1.1767,2.7556;-.6355,-.8635,3.785;-.3607,-2.28,2.7831;.9512,-.5927,2.1524;2.8898,.3476,.929;3.7075,-.0981,.3425;3.2278,1.3598,1.2082;2.5405,-.483,2.2134;2.9914,-1.4902,2.1676;2.9456,-.0181,3.1251; chk=63_rad.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 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "63_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 39 38 571.6378890742 22 22 22 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 -0.0136892679 0.000000 1.367253 0.000000 2.413965 1.425573 0.000000 2.820447 2.472872 1.425601 0.000000 2.460928 2.820446 2.413971 1.367237 0.000000 1.386454 2.356592 2.715778 2.356605 1.386489 0.000000 3.397690 2.183597 1.090240 2.183626 3.397696 3.806015 0.000000 2.135545 1.091828 2.189291 3.462483 3.912168 3.356997 2.518421 0.000000 3.912166 3.462478 2.189318 1.091824 2.135527 3.357011 2.518460 4.366052 0.000000 3.681089 4.294632 3.905797 2.672260 1.517292 2.329587 4.832215 5.383113 3.003622 0.000000 4.456063 4.921354 4.336809 3.004025 2.175860 3.169862 5.144855 6.001738 3.031822 1.100567 0.000000 4.283431 4.826520 4.345805 3.083755 2.151439 2.994472 5.198420 5.899981 3.235713 1.103097 1.762143 0.000000 3.701390 4.721326 4.783110 3.832841 2.477265 2.384770 5.824721 5.734076 4.411440 1.568821 2.238366 2.208651 0.000000 4.501775 5.569085 5.647462 4.665638 3.326295 3.229129 6.683091 6.564945 5.174260 2.226998 2.885434 2.377774 1.100601 0.000000 4.298794 5.303550 5.361191 4.413484 3.142084 3.074308 6.374045 6.286990 4.925060 2.218318 2.404627 3.016798 1.104464 1.756638 0.000000 2.384032 3.624941 4.116786 3.624932 2.384036 1.404840 5.206534 4.514085 4.514073 2.477622 3.334689 3.143624 1.594276 2.292672 2.228369 0.000000 1.517261 2.672221 3.905748 4.294618 3.681103 2.329571 4.832155 3.003570 5.383097 4.570772 5.412770 5.167038 4.063175 4.695840 4.572418 2.477675 0.000000 2.175781 3.004082 4.336714 4.921120 4.455737 3.169524 5.144817 3.032075 6.001486 5.412342 6.144370 6.112125 4.887883 5.594470 5.221772 3.334278 1.100563 0.000000 2.151449 3.083517 4.345734 4.826746 4.283878 2.994885 5.198233 3.235185 5.900221 5.167624 6.112972 5.575532 4.692404 5.148567 5.348380 3.144292 1.103093 1.762127 0.000000 2.477339 3.832963 4.783215 4.721407 3.701442 2.384781 5.824837 4.411573 5.734156 4.063124 4.888503 4.691484 3.073416 3.563958 3.459850 1.594251 1.568884 2.238340 2.208772 0.000000 3.143209 4.414871 5.362799 5.305168 4.300206 3.075463 6.375714 4.926308 6.288677 4.573515 5.223874 5.348475 3.460275 4.020331 3.498468 2.228929 2.218496 2.404534 3.016397 1.104414 0.000000 3.325624 4.664928 5.646548 5.568064 4.500784 3.228239 6.682178 5.173713 6.563868 4.694795 5.594218 5.146240 3.563591 3.738228 4.020508 2.292110 2.226954 2.886093 2.377501 1.100632 1.756597 0.000000 C9H11BN(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 0 132.914 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:-.4877,1.2305,.0359;-1.8533,1.2365,-.0323;-2.5622,.0001,-.0655;-1.8534,-1.2363,-.0321;-.4879,-1.2304,.0361;.1504,0,.0677;-3.6509,.0002,-.122;-2.3963,2.1831,-.065;-2.3966,-2.1829,-.0647;.6009,-2.2854,.0967;.4409,-3.0725,-.6557;.5695,-2.7874,1.0785;1.9672,-1.5368,-.0879;2.7194,-1.8697,.6433;2.403,-1.7489,-1.0804;1.554,-.0001,.0088;.6011,2.2854,.0964;.4415,3.0719,-.6568;.5692,2.7882,1.0777;1.9675,1.5366,-.0872;2.405,1.7495,-1.0787;2.7187,1.8685,.6456; 1.5814898 1.4237566 0.7651218 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= 559 559 559 559 559 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -428.990808298763 -429.095152926283 -0.104344627520 -429.202935192010 -0.107782265727 -429.203069430076 -0.000134238066 -429.203113807772 -0.000044377696 -429.203121372793 -0.000007565022 -429.203121818616 -0.000000445822 -429.203121954803 -0.000000136188 -429.203122045786 -0.000000090982 -429.203122083891 -0.000000038105 -429.203122090059 -0.000000006168 -429.203122090849 -0.000000000790 -429.203122090937 -0.000000000087 -429.203122090962 -0.000000000025 -429.203122090973 -0.000000000011 -429.203122091 15 0.7867 4.266988173323e+02 -2.138959782033e+03 7.114336428035e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572222424 LenY= 1571907142 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. 0.7867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C N H H H C H H C H H B C H H C H H 13 13 13 13 13 14 1 1 1 13 1 1 13 1 1 11 13 1 1 13 1 1 0.01957 -0.02898 0.03471 -0.02898 0.01957 -0.01695 -0.00768 0.00180 0.00180 -0.00922 0.00373 0.00653 -0.00489 0.00333 0.00521 0.00686 -0.00922 0.00374 0.00652 -0.00490 0.00520 0.00334 21.99970 -32.58203 39.01692 -32.58135 21.99927 -5.47561 -34.31600 8.05454 8.05482 -10.36034 16.67520 29.17098 -5.49997 14.89919 23.28023 9.84689 -10.36434 16.71476 29.15321 -5.50815 23.25223 14.94895 7.85004 -11.62608 13.92221 -11.62584 7.84989 -1.95383 -12.24480 2.87406 2.87416 -3.69683 5.95013 10.40893 -1.96253 5.31640 8.30697 3.51361 -3.69825 5.96424 10.40259 -1.96544 8.29697 5.33416 7.33831 -10.86819 13.01464 -10.86797 7.33817 -1.82647 -11.44659 2.68671 2.68680 -3.45584 5.56225 9.73039 -1.83459 4.96984 7.76545 3.28457 -3.45717 5.57545 9.72446 -1.83732 7.75611 4.98643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.190540 0.077596 -0.279273 0.077596 -0.190516 -0.083047 0.037352 0.006139 0.006137 -0.002970 -0.001780 -0.001349 0.004875 0.002581 0.001657 -0.044635 -0.002972 -0.001779 -0.001349 0.004870 0.001660 0.002579 -0.187263 0.066716 -0.299824 0.066721 -0.187236 -0.078002 -0.040379 0.000518 0.000519 0.001525 0.005255 0.004120 -0.005250 0.000264 0.000211 -0.064314 0.001521 0.005252 0.004123 -0.005251 0.000211 0.000264 0.377803 -0.144311 0.579096 -0.144316 0.377752 0.161049 0.003028 -0.006657 -0.006656 0.001445 -0.003474 -0.002771 0.000375 -0.002845 -0.001868 0.108948 0.001451 -0.003473 -0.002773 0.000381 -0.001872 -0.002843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.002142 0.007989 -0.000004 -0.007987 -0.002146 -0.000002 -0.000005 0.004217 -0.004218 -0.000698 -0.003064 -0.003124 -0.003017 -0.003168 -0.003025 -0.000002 0.000700 0.003066 0.003125 0.003015 0.003025 0.003169 -0.027556 0.011461 -0.045113 0.011465 -0.027557 -0.009010 0.001755 0.000565 0.000566 -0.000048 -0.000896 0.001602 -0.001434 0.001311 -0.002037 0.019212 -0.000041 -0.000899 0.001599 -0.001422 -0.002034 0.001318 0.004605 -0.000835 0.000047 0.000805 -0.004523 0.000016 0.000002 0.000306 -0.000307 0.000995 0.002444 -0.003748 -0.001815 -0.000837 0.002006 -0.000007 -0.000993 -0.002449 0.003747 0.001800 -0.002002 0.000840 0.9195 -0.3901 0.0475 0.39 0.9207 0.0115 -0.0483 0.0079 0.9988 -0.1929 -0.1863 0.3792 -25.882 -24.999 50.881 -9.235 -8.92 18.156 -8.633 -8.339 16.972 1 C 13 -0.0517 0.0059 0.9986 -0.4544 0.8904 -0.0288 0.8893 0.4552 0.0433 -0.1449 0.0627 0.0822 -19.445 8.409 11.036 -6.939 3.001 3.938 -6.486 2.805 3.681 2 C 13 1.0E-4 1.0 -1.0E-4 0.9986 -1.0E-4 0.0523 -0.0523 1.0E-4 0.9986 -0.2998 -0.2816 0.5815 -40.233 -37.793 78.026 -14.356 -13.485 27.842 -13.42 -12.606 26.027 3 C 13 -0.0517 -0.0057 0.9986 0.4544 0.8903 0.0286 0.8893 -0.4553 0.0434 -0.1449 0.0627 0.0822 -19.446 8.41 11.036 -6.939 3.001 3.938 -6.487 2.805 3.681 4 C 13 0.9196 0.3899 0.0475 -0.3898 0.9208 -0.0117 -0.0483 -0.0078 0.9988 -0.1928 -0.1863 0.3791 -25.879 -24.996 50.874 -9.234 -8.919 18.153 -8.632 -8.338 16.97 5 C 13 0.9993 3.0E-4 0.0368 -3.0E-4 1.0 -1.0E-4 -0.0368 1.0E-4 0.9993 -0.0834 -0.078 0.1614 -3.216 -3.008 6.224 -1.147 -1.073 2.221 -1.073 -1.003 2.076 6 N 14 1.0E-4 1.0 -0.0 -0.0509 1.0E-4 0.9987 0.9987 -1.0E-4 0.0509 -0.0404 0.0029 0.0374 -21.544 1.568 19.977 -7.688 0.559 7.128 -7.186 0.523 6.664 7 H 1 -0.0372 -0.0207 0.9991 -0.4719 0.8816 7.0E-4 0.8808 0.4715 0.0426 -0.0067 -0.0017 0.0084 -3.566 -0.928 4.494 -1.273 -0.331 1.604 -1.19 -0.31 1.499 8 H 1 -0.0373 0.0208 0.9991 0.4721 0.8815 -7.0E-4 0.8807 -0.4717 0.0426 -0.0067 -0.0017 0.0084 -3.566 -0.928 4.495 -1.273 -0.331 1.604 -1.19 -0.31 1.499 9 H 1 0.9877 0.1548 -0.0235 0.1215 -0.6628 0.7388 -0.0988 0.7326 0.6735 -0.0031 5.0E-4 0.0025 -0.413 0.073 0.34 -0.147 0.026 0.121 -0.138 0.024 0.113 10 C 13 0.0707 -0.23 0.9706 0.9378 0.347 0.014 -0.34 0.9092 0.2402 -0.0041 -0.0029 0.007 -2.198 -1.562 3.76 -0.784 -0.557 1.342 -0.733 -0.521 1.254 11 H 1 -0.1109 0.3643 0.9246 0.9186 0.3927 -0.0446 -0.3794 0.8444 -0.3782 -0.0044 -0.0028 0.0072 -2.369 -1.474 3.843 -0.845 -0.526 1.371 -0.79 -0.492 1.282 12 H 1 0.2743 0.917 0.2897 0.092 -0.3249 0.9413 0.9572 -0.2315 -0.1735 -0.0067 9.0E-4 0.0059 -0.903 0.116 0.787 -0.322 0.041 0.281 -0.301 0.039 0.263 13 C 13 -0.1876 0.066 0.98 0.5623 0.8253 0.052 0.8053 -0.5609 0.1919 -0.0032 -0.0019 0.0051 -1.682 -1.039 2.721 -0.6 -0.371 0.971 -0.561 -0.347 0.908 14 H 1 0.091 -0.4536 0.8865 0.69 0.6707 0.2723 0.7181 -0.5869 -0.374 -0.0031 -0.0021 0.0052 -1.656 -1.114 2.769 -0.591 -0.397 0.988 -0.552 -0.371 0.924 15 H 1 1.0E-4 1.0 0.0 0.9925 -1.0E-4 -0.1223 0.1223 -0.0 0.9925 -0.0643 -0.047 0.1113 -11.011 -8.047 19.059 -3.929 -2.872 6.801 -3.673 -2.684 6.357 16 B 11 0.9875 -0.1555 -0.0251 0.1234 0.6645 0.737 0.0979 0.7309 -0.6754 -0.0031 5.0E-4 0.0025 -0.413 0.074 0.34 -0.148 0.026 0.121 -0.138 0.025 0.113 17 C 13 0.0707 0.2305 0.9705 0.9377 -0.3472 0.0142 0.3403 0.909 -0.2407 -0.0041 -0.0029 0.007 -2.198 -1.562 3.76 -0.784 -0.557 1.342 -0.733 -0.521 1.254 18 H 1 -0.1098 -0.3646 0.9247 0.9188 -0.3922 -0.0456 0.3793 0.8446 0.378 -0.0044 -0.0028 0.0072 -2.369 -1.474 3.843 -0.845 -0.526 1.371 -0.79 -0.492 1.282 19 H 1 -0.2742 0.9177 -0.2876 0.0915 0.3226 0.9421 0.9573 0.232 -0.1724 -0.0067 9.0E-4 0.0059 -0.901 0.115 0.786 -0.322 0.041 0.28 -0.301 0.038 0.262 20 C 13 0.0915 0.4524 0.8871 0.6895 -0.6715 0.2714 0.7185 0.5869 -0.3734 -0.0031 -0.0021 0.0052 -1.655 -1.113 2.768 -0.591 -0.397 0.988 -0.552 -0.371 0.923 21 H 1 PT2635.600S Thu Sep 5 17:44:13 2024 -14.45257 -10.31872 -10.31871 -10.29437 -10.29437 -10.28255 -10.28252 -10.27793 -10.26908 -10.26908 -6.83051 -1.07198 -0.91590 -0.89777 -0.84598 -0.81712 -0.76440 -0.72094 -0.69201 -0.69014 -0.62829 -0.56895 -0.56219 -0.53568 -0.53349 -0.53017 -0.49802 -0.48018 -0.47195 -0.45122 -0.44419 -0.43994 -0.42948 -0.42325 -0.41373 -0.38618 -0.38044 -0.33583 -0.19116 0.05910 0.08110 0.09858 0.12525 0.12651 0.14069 0.14902 0.16293 0.17141 0.17605 0.18039 0.19190 0.19278 0.21024 0.21575 0.23057 0.24161 0.24227 0.25055 0.25157 0.25762 0.26982 0.27376 0.30528 0.30973 0.32030 0.32278 0.32837 0.33433 0.34224 0.34635 0.35450 0.37018 0.37736 0.38217 0.39203 0.40106 0.40772 0.41196 0.41796 0.43190 0.43407 0.44145 0.44434 0.46715 0.46866 0.47721 0.48576 0.49328 0.50057 0.50383 0.50632 0.51539 0.51696 0.52791 0.53030 0.53207 0.53960 0.54951 0.55712 0.56185 0.57834 0.58291 0.59079 0.59622 0.61478 0.62336 0.63055 0.67113 0.67887 0.68097 0.68368 0.68913 0.69781 0.71607 0.72864 0.75443 0.76224 0.76598 0.76770 0.77671 0.78145 0.81659 0.82060 0.83496 0.84262 0.85248 0.86796 0.87045 0.90522 0.91566 0.92496 0.94219 0.95319 0.95388 0.97320 0.98897 0.99018 1.00330 1.02557 1.03413 1.03548 1.05018 1.05546 1.07778 1.08829 1.09409 1.10619 1.12867 1.13649 1.13972 1.14244 1.14887 1.16286 1.17098 1.17139 1.17492 1.19497 1.20312 1.21210 1.22844 1.23226 1.24073 1.26183 1.27442 1.28327 1.29420 1.29462 1.30559 1.31459 1.31917 1.35152 1.36328 1.37039 1.37883 1.40156 1.40429 1.41330 1.41966 1.43329 1.44514 1.46390 1.47880 1.48199 1.48818 1.49234 1.49936 1.51011 1.52311 1.52375 1.54490 1.54717 1.56442 1.57411 1.58297 1.58344 1.59380 1.59464 1.61579 1.62166 1.64330 1.65671 1.68780 1.69629 1.70723 1.72068 1.74272 1.75694 1.75748 1.78561 1.79613 1.80300 1.82947 1.83342 1.83899 1.86176 1.87002 1.88748 1.91554 1.95001 1.95918 1.99239 2.00287 2.03784 2.04203 2.05865 2.08327 2.09308 2.09626 2.11660 2.14736 2.18377 2.20377 2.20657 2.21341 2.23161 2.26510 2.30307 2.33872 2.35712 2.37827 2.38415 2.39919 2.41478 2.43471 2.43670 2.46798 2.49304 2.50509 2.54122 2.54864 2.55184 2.55505 2.58182 2.60819 2.64145 2.64585 2.65901 2.66579 2.70144 2.71073 2.71404 2.72989 2.73262 2.75806 2.77123 2.77861 2.80405 2.83051 2.83918 2.85118 2.86762 2.87648 2.89701 2.90167 2.90487 2.91483 2.92422 2.92801 2.94796 2.98383 2.98989 2.99873 3.00388 3.03221 3.04051 3.05070 3.07183 3.07193 3.09440 3.10076 3.11963 3.12084 3.14454 3.14468 3.16352 3.16364 3.18058 3.20035 3.20496 3.21151 3.21794 3.23325 3.24668 3.25524 3.26763 3.26913 3.27498 3.29372 3.31249 3.31480 3.33411 3.33865 3.33941 3.35985 3.36184 3.37311 3.38748 3.39360 3.39451 3.42071 3.42202 3.44459 3.46198 3.46306 3.49528 3.50629 3.50708 3.52489 3.53488 3.55660 3.55835 3.56839 3.58551 3.59964 3.60652 3.60876 3.61339 3.64104 3.64665 3.65526 3.67878 3.68332 3.70034 3.71340 3.72742 3.73990 3.75486 3.75608 3.76377 3.76412 3.79639 3.80062 3.80252 3.81228 3.81384 3.81871 3.83431 3.86014 3.87557 3.89272 3.92423 3.93062 3.93738 3.95501 3.97001 3.97072 3.97659 3.97792 3.99428 4.02580 4.03300 4.03434 4.03660 4.06831 4.08488 4.10232 4.11414 4.13323 4.14613 4.15422 4.17269 4.18191 4.19061 4.19565 4.19992 4.22894 4.24154 4.24565 4.27017 4.27625 4.27967 4.28943 4.31698 4.31981 4.32544 4.32895 4.34626 4.34832 4.37535 4.37594 4.39111 4.39988 4.45185 4.45512 4.46341 4.47394 4.49006 4.50831 4.51395 4.52966 4.54040 4.55911 4.58150 4.60715 4.62631 4.63887 4.68147 4.70863 4.72485 4.75917 4.76302 4.78378 4.79537 4.82127 4.82288 4.83064 4.86532 4.86835 4.91062 4.92615 4.93779 4.94286 4.96550 4.99037 4.99666 5.02293 5.03386 5.03748 5.05535 5.06633 5.07743 5.11103 5.11159 5.13449 5.17426 5.20114 5.22392 5.23703 5.24111 5.26424 5.26735 5.28288 5.30373 5.30509 5.34576 5.36940 5.38700 5.39764 5.40887 5.43685 5.45562 5.45731 5.50765 5.52911 5.55236 5.58246 5.61772 5.62140 5.63831 5.65172 5.71063 5.73283 5.74482 5.76511 5.78970 5.81285 5.88180 5.88555 5.96609 6.07667 6.16829 6.28071 6.30543 6.56982 15.54431 23.09735 23.18849 23.20036 23.32852 23.35907 23.48435 23.52364 23.57926 23.80300 33.25620 -14.45189 -10.31481 -10.31479 -10.29461 -10.29461 -10.28445 -10.28444 -10.27192 -10.26923 -10.26922 -6.82924 -1.06654 -0.91056 -0.89154 -0.84479 -0.81584 -0.75476 -0.72060 -0.68828 -0.68390 -0.62537 -0.56509 -0.55427 -0.53312 -0.53054 -0.52447 -0.49630 -0.47177 -0.46843 -0.45044 -0.43891 -0.43604 -0.42638 -0.42082 -0.41101 -0.38516 -0.35500 -0.31845 0.02342 0.06741 0.09552 0.10706 0.12509 0.12625 0.14180 0.14979 0.16263 0.17376 0.17777 0.19020 0.19214 0.19493 0.21107 0.21592 0.23250 0.24248 0.24552 0.25128 0.25286 0.25908 0.27019 0.28457 0.30604 0.30940 0.32243 0.32252 0.33117 0.33598 0.34384 0.34720 0.35441 0.37539 0.38051 0.38217 0.39455 0.40323 0.41297 0.41417 0.42329 0.43540 0.43881 0.44462 0.44549 0.46791 0.47084 0.47841 0.48647 0.49481 0.50111 0.50575 0.51000 0.51502 0.52005 0.52966 0.53182 0.53282 0.54061 0.55202 0.55798 0.56499 0.57919 0.58429 0.59246 0.59808 0.61537 0.62503 0.63304 0.67261 0.68051 0.68398 0.68523 0.69112 0.70120 0.72149 0.73100 0.75591 0.76394 0.76957 0.77045 0.77774 0.78449 0.81806 0.82280 0.83553 0.84562 0.85334 0.86840 0.87214 0.90598 0.91760 0.92678 0.94301 0.95469 0.95692 0.97687 0.98979 0.99319 1.00449 1.02924 1.03559 1.03739 1.05236 1.06007 1.07834 1.08902 1.09568 1.10699 1.12918 1.13863 1.14158 1.14449 1.14912 1.16407 1.17141 1.17352 1.17732 1.19965 1.20579 1.21267 1.23306 1.23420 1.24196 1.26448 1.27557 1.28529 1.29543 1.29599 1.30840 1.31592 1.32345 1.35222 1.36761 1.37152 1.38094 1.40360 1.40794 1.41495 1.42059 1.43482 1.44986 1.46706 1.48020 1.48271 1.48842 1.49657 1.50099 1.51319 1.52572 1.52731 1.54797 1.54982 1.56763 1.57774 1.58376 1.58677 1.59474 1.59669 1.61829 1.62533 1.64681 1.66874 1.69109 1.69768 1.71227 1.72535 1.74321 1.75771 1.76006 1.79441 1.79774 1.80389 1.83366 1.83451 1.84334 1.86171 1.87308 1.88831 1.92065 1.95267 1.96129 1.99861 2.00787 2.04349 2.04474 2.06257 2.08789 2.09484 2.10449 2.11895 2.15548 2.18979 2.21029 2.21154 2.21581 2.23899 2.26882 2.30462 2.34523 2.36075 2.38422 2.39021 2.40243 2.41925 2.43883 2.44077 2.47207 2.49653 2.51058 2.54572 2.55040 2.55433 2.55808 2.58623 2.61271 2.64351 2.64790 2.66288 2.66945 2.70318 2.71273 2.71718 2.73230 2.73454 2.76238 2.77992 2.78042 2.81330 2.83231 2.84350 2.85412 2.87152 2.87754 2.90228 2.90471 2.90814 2.91644 2.92651 2.93003 2.94999 2.98755 2.99122 3.00207 3.00995 3.03709 3.04221 3.05137 3.07425 3.07815 3.09668 3.10262 3.12289 3.12321 3.14971 3.15017 3.16530 3.17007 3.18591 3.20187 3.20731 3.21882 3.21938 3.23471 3.24950 3.26187 3.27241 3.27347 3.27774 3.29885 3.31662 3.31673 3.33750 3.34239 3.34301 3.36281 3.36426 3.37788 3.39028 3.39581 3.39718 3.42338 3.42358 3.44771 3.46506 3.46573 3.49972 3.51054 3.51096 3.52645 3.53833 3.55833 3.56167 3.57436 3.58737 3.60200 3.61059 3.61199 3.61572 3.64296 3.64854 3.65742 3.68038 3.68551 3.70270 3.71570 3.72834 3.74368 3.75646 3.75776 3.76542 3.76592 3.79826 3.80422 3.80544 3.81562 3.81634 3.82143 3.83616 3.86350 3.87687 3.89575 3.92846 3.93475 3.93919 3.95832 3.97156 3.97259 3.97803 3.97969 3.99626 4.02852 4.03513 4.03589 4.03830 4.06933 4.08666 4.10346 4.11615 4.13472 4.14814 4.15629 4.17420 4.18518 4.19211 4.19779 4.20216 4.23058 4.24284 4.24728 4.27150 4.27755 4.28244 4.29158 4.31903 4.32213 4.32828 4.33102 4.34887 4.35313 4.37701 4.37783 4.39356 4.40072 4.45330 4.45621 4.46596 4.47787 4.49152 4.50996 4.51739 4.53087 4.54221 4.56129 4.58349 4.60937 4.63041 4.64037 4.68310 4.71086 4.72678 4.76357 4.76472 4.78589 4.79654 4.82409 4.82478 4.83197 4.86928 4.86987 4.91169 4.92714 4.93798 4.94376 4.96794 4.99153 4.99901 5.02371 5.03566 5.03959 5.05689 5.06785 5.07876 5.11293 5.11299 5.13878 5.17627 5.20289 5.22558 5.23933 5.24308 5.26882 5.26973 5.28517 5.30622 5.30652 5.34769 5.37147 5.38895 5.40027 5.40966 5.43963 5.45670 5.46048 5.51007 5.53018 5.55284 5.58438 5.61862 5.62344 5.63885 5.65276 5.71201 5.73352 5.74579 5.76723 5.79054 5.81534 5.88296 5.88661 5.96772 6.07826 6.17099 6.28290 6.30848 6.57134 15.54799 23.09996 23.18615 23.20783 23.33054 23.35906 23.48437 23.52354 23.58265 23.80536 33.25703 2-A. 0.7857 0.0001 0.0010 0.7857 -64.4815 -60.2111 -66.8598 0.0003 0.2830 -0.0010 -0.6307 3.6397 -3.0090 0.0003 0.2830 -0.0010 -9.8730 0.0004 0.4191 -4.8673 -0.0013 -0.4453 8.2905 0.0025 -0.0562 -0.0018 -1050.2175 -955.4287 -104.2240 -0.0057 7.1372 -0.0030 -0.0067 -2.4053 0.0004 -332.2841 -206.7881 -175.3500 -0.0135 2.9238 0.0068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-09-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-429.2031221 S2=0.786742 S2-1=0. S2A=0.750875 RMSD=4.238e-09 Dipole=0.0775381,-0.1118009,0.2775655 Quadrupole=2.3974042,-1.8913158,-0.5060884,0.9647298,-0.4433291,-0.6326873 PG=C01 [X(C9H11B1N1)] 0 1.6143386467 0.4501249823 0.1136970692 0 1.2870351747 0.885246506 -1.1404653117 0 -0.0707602788 0.8335820377 -1.5717190751 0 -1.0822639725 0.3277274142 -0.7037847506 0 -0.7435191755 -0.1047058217 0.5482497167 0 0.5910895628 -0.0301867032 0.9165149994 0 -0.3359898029 1.1775256839 -2.5717090361 0 2.0622913969 1.2661657583 -1.8082722997 0 -2.1209016307 0.2818637426 -1.0372644428 0 -1.4895455737 -0.6828182178 1.7362755313 0 -2.1797429671 -1.482547704 1.4275549044 0 -2.1141680521 0.1030682309 2.1934977508 0 -0.40408194 -1.1766835965 2.7556204329 0 -0.6354677209 -0.8635003094 3.7850376021 0 -0.3606910349 -2.2799533924 2.783072127 0 0.9512162756 -0.5927063618 2.1524177821 0 2.8897937941 0.3475762476 0.9290374606 0 3.7074588599 -0.0980824254 0.3424784125 0 3.2277785073 1.3598168661 1.2082312288 0 2.5405205089 -0.4830179845 2.2133731042 0 2.9914334291 -1.4901514573 2.1676450426 0 2.9456057832 -0.0181108959 3.1250523514 Gaussian 16 5-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C9H11BN)] UPBE1PBE def2TZVPP SP #p PBE1PBE/def2TZVPP EmpiricalDispersion=GD3BJ 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 0 132.914 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:1.6143,.4501,.1137;1.287,.8852,-1.1405;-.0708,.8336,-1.5717;-1.0823,.3277,-.7038;-.7435,-.1047,.5483;.5911,-.0302,.9165;-.336,1.1775,-2.5717;2.0623,1.2662,-1.8083;-2.1209,.2819,-1.0373;-1.4895,-.6828,1.7363;-2.1797,-1.4825,1.4276;-2.1142,.1031,2.1935;-.4041,-1.1767,2.7556;-.6355,-.8635,3.785;-.3607,-2.28,2.7831;.9512,-.5927,2.1524;2.8898,.3476,.929;3.7075,-.0981,.3425;3.2278,1.3598,1.2082;2.5405,-.483,2.2134;2.9914,-1.4902,2.1676;2.9456,-.0181,3.1251; chk=63_rad.chk Mem=12000MB NProc=12 #p PBE1PBE/def2TZVPP EmpiricalDispersion=GD3BJ guess=read geom=allchec 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=-13,116=-2,124=41/1,2,3 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 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "63_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 39 38 571.6378890742 22 22 22 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0217559319 0.000000 1.367253 0.000000 2.413965 1.425573 0.000000 2.820447 2.472872 1.425601 0.000000 2.460928 2.820446 2.413971 1.367237 0.000000 1.386454 2.356592 2.715778 2.356605 1.386489 0.000000 3.397690 2.183597 1.090240 2.183626 3.397696 3.806015 0.000000 2.135545 1.091828 2.189291 3.462483 3.912168 3.356997 2.518421 0.000000 3.912166 3.462478 2.189318 1.091824 2.135527 3.357011 2.518460 4.366052 0.000000 3.681089 4.294632 3.905797 2.672260 1.517292 2.329587 4.832215 5.383113 3.003622 0.000000 4.456063 4.921354 4.336809 3.004025 2.175860 3.169862 5.144855 6.001738 3.031822 1.100567 0.000000 4.283431 4.826520 4.345805 3.083755 2.151439 2.994472 5.198420 5.899981 3.235713 1.103097 1.762143 0.000000 3.701390 4.721326 4.783110 3.832841 2.477265 2.384770 5.824721 5.734076 4.411440 1.568821 2.238366 2.208651 0.000000 4.501775 5.569085 5.647462 4.665638 3.326295 3.229129 6.683091 6.564945 5.174260 2.226998 2.885434 2.377774 1.100601 0.000000 4.298794 5.303550 5.361191 4.413484 3.142084 3.074308 6.374045 6.286990 4.925060 2.218318 2.404627 3.016798 1.104464 1.756638 0.000000 2.384032 3.624941 4.116786 3.624932 2.384036 1.404840 5.206534 4.514085 4.514073 2.477622 3.334689 3.143624 1.594276 2.292672 2.228369 0.000000 1.517261 2.672221 3.905748 4.294618 3.681103 2.329571 4.832155 3.003570 5.383097 4.570772 5.412770 5.167038 4.063175 4.695840 4.572418 2.477675 0.000000 2.175781 3.004082 4.336714 4.921120 4.455737 3.169524 5.144817 3.032075 6.001486 5.412342 6.144370 6.112125 4.887883 5.594470 5.221772 3.334278 1.100563 0.000000 2.151449 3.083517 4.345734 4.826746 4.283878 2.994885 5.198233 3.235185 5.900221 5.167624 6.112972 5.575532 4.692404 5.148567 5.348380 3.144292 1.103093 1.762127 0.000000 2.477339 3.832963 4.783215 4.721407 3.701442 2.384781 5.824837 4.411573 5.734156 4.063124 4.888503 4.691484 3.073416 3.563958 3.459850 1.594251 1.568884 2.238340 2.208772 0.000000 3.143209 4.414871 5.362799 5.305168 4.300206 3.075463 6.375714 4.926308 6.288677 4.573515 5.223874 5.348475 3.460275 4.020331 3.498468 2.228929 2.218496 2.404534 3.016397 1.104414 0.000000 3.325624 4.664928 5.646548 5.568064 4.500784 3.228239 6.682178 5.173713 6.563868 4.694795 5.594218 5.146240 3.563591 3.738228 4.020508 2.292110 2.226954 2.886093 2.377501 1.100632 1.756597 0.000000 C9H11BN(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 0 132.914 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:-.4877,1.2305,.0359;-1.8533,1.2365,-.0323;-2.5622,.0001,-.0655;-1.8534,-1.2363,-.0321;-.4879,-1.2304,.0361;.1504,0,.0677;-3.6509,.0002,-.122;-2.3963,2.1831,-.065;-2.3966,-2.1829,-.0647;.6009,-2.2854,.0967;.4409,-3.0725,-.6557;.5695,-2.7874,1.0785;1.9672,-1.5368,-.0879;2.7194,-1.8697,.6433;2.403,-1.7489,-1.0804;1.554,-.0001,.0088;.6011,2.2854,.0964;.4415,3.0719,-.6568;.5692,2.7882,1.0777;1.9675,1.5366,-.0872;2.405,1.7495,-1.0787;2.7187,1.8685,.6456; 1.5814898 1.4237566 0.7651218 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= 559 559 559 559 559 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -428.848605021098 -428.850209342982 -0.001604321884 -428.850263025975 -0.000053682992 -428.850449609682 -0.000186583708 -428.850458371659 -0.000008761977 -428.850460126357 -0.000001754698 -428.850460742214 -0.000000615857 -428.850461063491 -0.000000321277 -428.850461099489 -0.000000035998 -428.850461102256 -0.000000002766 -428.850461103196 -0.000000000940 -428.850461103428 -0.000000000232 -428.850461103525 -0.000000000097 -428.850461103525 -0.000000000000 -428.850461104 14 0.7834 4.263725178690e+02 -2.138459408715e+03 7.116202965999e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572222424 LenY= 1571907142 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. 0.7834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C N H H H C H H C H H B C H H C H H 13 13 13 13 13 14 1 1 1 13 1 1 13 1 1 11 13 1 1 13 1 1 0.02342 -0.02923 0.03840 -0.02923 0.02342 -0.01575 -0.00790 0.00187 0.00187 -0.00924 0.00370 0.00654 -0.00604 0.00385 0.00596 0.00712 -0.00924 0.00371 0.00653 -0.00605 0.00596 0.00386 26.33156 -32.86053 43.16835 -32.86025 26.33074 -5.08756 -35.30010 8.34492 8.34531 -10.38591 16.52231 29.22760 -6.79364 17.19371 26.64895 10.21791 -10.38948 16.56292 29.20829 -6.80252 26.61843 17.24913 9.39575 -11.72545 15.40354 -11.72535 9.39546 -1.81537 -12.59595 2.97768 2.97782 -3.70595 5.89557 10.42913 -2.42414 6.13514 9.50901 3.64601 -3.70722 5.91006 10.42225 -2.42731 9.49812 6.15492 8.78326 -10.96109 14.39941 -10.96100 8.78299 -1.69703 -11.77485 2.78357 2.78370 -3.46437 5.51125 9.74928 -2.26611 5.73521 8.88913 3.40833 -3.46556 5.52479 9.74284 -2.26908 8.87895 5.75369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.186873 0.074229 -0.272409 0.074231 -0.186852 -0.068901 0.034176 0.005986 0.005984 -0.002721 -0.001683 -0.001251 0.004852 0.002408 0.001562 -0.051623 -0.002723 -0.001682 -0.001252 0.004845 0.001565 0.002406 -0.182778 0.064764 -0.289990 0.064771 -0.182755 -0.062580 -0.038872 0.000694 0.000695 0.001690 0.005121 0.004180 -0.004936 0.000550 0.000552 -0.069996 0.001684 0.005118 0.004182 -0.004938 0.000553 0.000550 0.369651 -0.138993 0.562398 -0.139002 0.369607 0.131481 0.004696 -0.006679 -0.006679 0.001031 -0.003438 -0.002929 0.000084 -0.002958 -0.002114 0.121619 0.001039 -0.003436 -0.002930 0.000092 -0.002117 -0.002956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.001325 0.007912 -0.000003 -0.007910 -0.001329 -0.000002 -0.000005 0.003895 -0.003896 -0.000761 -0.002854 -0.002844 -0.003087 -0.003227 -0.003086 -0.000002 0.000763 0.002856 0.002845 0.003085 0.003086 0.003228 -0.027295 0.011109 -0.044070 0.011113 -0.027297 -0.009430 0.001491 0.000561 0.000561 -0.000058 -0.000801 0.001514 -0.001144 0.001178 -0.001844 0.021033 -0.000049 -0.000804 0.001511 -0.001132 -0.001841 0.001185 0.004986 -0.000794 0.000045 0.000765 -0.004906 0.000013 0.000002 0.000289 -0.000289 0.001216 0.002291 -0.003488 -0.002230 -0.000742 0.002047 -0.000007 -0.001213 -0.002296 0.003488 0.002214 -0.002042 0.000746 0.9642 -0.2604 0.0495 0.2606 0.9655 0.0042 -0.0488 0.0089 0.9988 -0.1886 -0.1824 0.371 -25.313 -24.476 49.789 -9.032 -8.734 17.766 -8.443 -8.164 16.608 1 C 13 -0.0521 0.0059 0.9986 -0.4797 0.8769 -0.0302 0.8759 0.4806 0.0429 -0.1396 0.0605 0.0791 -18.73 8.114 10.616 -6.683 2.895 3.788 -6.248 2.706 3.541 2 C 13 1.0E-4 1.0 -1.0E-4 0.9986 -1.0E-4 0.0526 -0.0526 1.0E-4 0.9986 -0.29 -0.2747 0.5647 -38.914 -36.866 75.78 -13.885 -13.155 27.04 -12.98 -12.297 25.277 3 C 13 -0.0521 -0.0058 0.9986 0.4797 0.8769 0.0301 0.8759 -0.4806 0.0429 -0.1396 0.0605 0.0791 -18.731 8.114 10.617 -6.684 2.895 3.788 -6.248 2.707 3.541 4 C 13 0.9643 0.2603 0.0494 -0.2604 0.9655 -0.0043 -0.0489 -0.0087 0.9988 -0.1886 -0.1824 0.371 -25.31 -24.473 49.783 -9.031 -8.733 17.764 -8.442 -8.163 16.606 5 C 13 0.9989 3.0E-4 0.0469 -3.0E-4 1.0 -1.0E-4 -0.0469 1.0E-4 0.9989 -0.0693 -0.0626 0.1319 -2.674 -2.414 5.088 -0.954 -0.861 1.816 -0.892 -0.805 1.697 6 N 14 1.0E-4 1.0 -0.0 -0.0504 1.0E-4 0.9987 0.9987 -1.0E-4 0.0504 -0.0389 0.0046 0.0343 -20.74 2.465 18.275 -7.401 0.88 6.521 -6.918 0.822 6.096 7 H 1 -0.0384 -0.0188 0.9991 -0.4679 0.8838 -0.0014 0.8829 0.4675 0.0427 -0.0067 -0.0014 0.0081 -3.578 -0.73 4.308 -1.277 -0.261 1.537 -1.194 -0.244 1.437 8 H 1 -0.0384 0.0188 0.9991 0.4681 0.8837 0.0013 0.8828 -0.4677 0.0428 -0.0067 -0.0014 0.0081 -3.578 -0.731 4.309 -1.277 -0.261 1.537 -1.193 -0.244 1.437 9 H 1 0.9836 0.1756 -0.0404 0.1356 -0.5737 0.8078 -0.1187 0.8 0.5881 -0.0029 2.0E-4 0.0027 -0.383 0.021 0.362 -0.137 0.008 0.129 -0.128 0.007 0.121 10 C 13 0.0577 -0.2258 0.9725 0.9415 0.3362 0.0222 -0.3319 0.9143 0.232 -0.004 -0.0027 0.0067 -2.143 -1.452 3.595 -0.765 -0.518 1.283 -0.715 -0.484 1.199 11 H 1 -0.151 0.3288 0.9322 0.9177 0.3972 0.0086 -0.3674 0.8568 -0.3617 -0.0044 -0.0025 0.0069 -2.35 -1.317 3.667 -0.839 -0.47 1.308 -0.784 -0.439 1.223 12 H 1 0.2737 0.8994 0.3408 -0.0049 -0.353 0.9356 0.9618 -0.2577 -0.0922 -0.0067 9.0E-4 0.0058 -0.902 0.125 0.777 -0.322 0.045 0.277 -0.301 0.042 0.259 13 C 13 -0.1865 0.0338 0.9819 0.5854 0.8064 0.0834 0.789 -0.5904 0.1702 -0.0032 -0.0019 0.0051 -1.711 -0.998 2.709 -0.611 -0.356 0.966 -0.571 -0.333 0.903 14 H 1 0.0693 -0.43 0.9001 0.7085 0.6564 0.2591 0.7023 -0.6198 -0.3502 -0.0032 -0.002 0.0052 -1.726 -1.052 2.777 -0.616 -0.375 0.991 -0.576 -0.351 0.926 15 H 1 1.0E-4 1.0 0.0 0.9929 -1.0E-4 -0.1188 0.1188 -0.0 0.9929 -0.07 -0.0541 0.1241 -11.984 -9.269 21.254 -4.276 -3.308 7.584 -3.998 -3.092 7.09 16 B 11 0.9834 -0.1765 -0.0426 0.1382 0.575 0.8064 0.1179 0.7989 -0.5898 -0.0029 2.0E-4 0.0027 -0.384 0.022 0.361 -0.137 0.008 0.129 -0.128 0.007 0.121 17 C 13 0.0579 0.2263 0.9723 0.9415 -0.3364 0.0222 0.3321 0.9141 -0.2325 -0.004 -0.0027 0.0067 -2.144 -1.452 3.596 -0.765 -0.518 1.283 -0.715 -0.484 1.2 18 H 1 -0.1499 -0.3291 0.9323 0.9179 -0.3966 0.0075 0.3673 0.857 0.3615 -0.0044 -0.0025 0.0069 -2.35 -1.317 3.667 -0.838 -0.47 1.308 -0.784 -0.439 1.223 19 H 1 -0.2736 0.9003 -0.3387 -0.0054 0.3506 0.9365 0.9618 0.258 -0.091 -0.0067 9.0E-4 0.0058 -0.9 0.125 0.776 -0.321 0.044 0.277 -0.3 0.042 0.259 20 C 13 0.0696 0.4291 0.9006 0.7081 -0.6571 0.2583 0.7026 0.6198 -0.3496 -0.0032 -0.002 0.0052 -1.725 -1.051 2.776 -0.615 -0.375 0.99 -0.575 -0.351 0.926 21 H 1 PT1935.900S Thu Sep 5 17:47:01 2024 -14.40554 -10.25936 -10.25934 -10.23333 -10.23333 -10.22226 -10.22221 -10.22021 -10.20785 -10.20785 -6.75666 -0.99865 -0.84047 -0.82294 -0.76963 -0.74128 -0.68831 -0.64548 -0.61662 -0.61506 -0.55435 -0.49676 -0.48749 -0.46312 -0.45969 -0.45752 -0.42695 -0.40773 -0.40016 -0.38033 -0.37230 -0.36840 -0.36023 -0.35476 -0.34263 -0.31584 -0.31177 -0.26939 -0.13332 -0.00734 0.01687 0.03428 0.05965 0.06021 0.07513 0.08166 0.09561 0.10561 0.10755 0.11347 0.12365 0.12547 0.14371 0.14806 0.16361 0.17258 0.17405 0.18249 0.18338 0.19007 0.20100 0.20526 0.23685 0.24223 0.25140 0.25290 0.25961 0.26602 0.27365 0.27685 0.28651 0.30047 0.30950 0.31317 0.32537 0.33581 0.33811 0.34380 0.35100 0.36322 0.36709 0.37208 0.38026 0.39855 0.39967 0.40683 0.42043 0.42546 0.43445 0.43770 0.44083 0.44859 0.44959 0.45847 0.46149 0.46750 0.47127 0.48094 0.48804 0.49198 0.50809 0.51408 0.52074 0.52435 0.54352 0.55402 0.56062 0.59976 0.60652 0.60994 0.61454 0.61727 0.62761 0.64281 0.65689 0.68324 0.69001 0.69368 0.69485 0.70555 0.70830 0.74638 0.74690 0.76209 0.76847 0.77972 0.79661 0.79809 0.83255 0.84226 0.85090 0.86770 0.87882 0.87956 0.89909 0.91593 0.91646 0.92868 0.95224 0.95999 0.96165 0.97764 0.98066 1.00433 1.01480 1.02050 1.03242 1.05494 1.06281 1.06682 1.06947 1.07724 1.09094 1.09742 1.09747 1.10177 1.12014 1.13024 1.14024 1.15489 1.15919 1.16925 1.18882 1.20137 1.20794 1.22165 1.22195 1.23170 1.24167 1.24344 1.28077 1.28818 1.29569 1.30680 1.32873 1.33211 1.33984 1.34719 1.35945 1.36858 1.39030 1.40779 1.41058 1.41512 1.41769 1.42775 1.43788 1.44948 1.45073 1.47208 1.47261 1.49129 1.49998 1.50882 1.51084 1.52150 1.52155 1.54066 1.54708 1.56765 1.58091 1.61355 1.62323 1.63276 1.64714 1.67032 1.68082 1.68367 1.70953 1.72176 1.72897 1.75413 1.75975 1.76370 1.78819 1.79620 1.81254 1.83989 1.87551 1.88713 1.91578 1.92814 1.96233 1.96713 1.98343 2.00967 2.02009 2.02330 2.04223 2.07463 2.10742 2.13054 2.13285 2.13866 2.15839 2.18977 2.22903 2.26370 2.28267 2.30180 2.31103 2.32361 2.34095 2.35981 2.36251 2.39563 2.42135 2.43485 2.46450 2.47686 2.47837 2.48008 2.50630 2.53485 2.56807 2.57132 2.58564 2.59192 2.62939 2.63996 2.64004 2.65639 2.66151 2.68373 2.69674 2.70716 2.72776 2.75537 2.76783 2.77651 2.79379 2.80706 2.82064 2.82960 2.82977 2.83959 2.85220 2.85571 2.87610 2.91319 2.91905 2.92457 2.93047 2.95923 2.96779 2.97531 2.99763 2.99951 3.02060 3.02562 3.04511 3.04631 3.07003 3.07060 3.08930 3.08956 3.10648 3.12675 3.12859 3.13722 3.14345 3.15811 3.17115 3.18171 3.19267 3.19446 3.20022 3.22018 3.23793 3.23857 3.26004 3.26468 3.26514 3.28559 3.28872 3.29893 3.31285 3.31788 3.32010 3.34615 3.34830 3.37153 3.38766 3.38792 3.42059 3.43080 3.43387 3.44932 3.45957 3.48257 3.48354 3.49520 3.51235 3.52467 3.53093 3.53588 3.54029 3.56411 3.57104 3.58082 3.60376 3.60794 3.62488 3.63943 3.65396 3.66582 3.67972 3.68093 3.68836 3.68956 3.72125 3.72476 3.72896 3.73708 3.73738 3.74319 3.75976 3.78538 3.80057 3.81713 3.84969 3.85647 3.86160 3.87894 3.89288 3.89447 3.90223 3.90254 3.91825 3.95104 3.95676 3.95853 3.96095 3.99202 4.00975 4.02715 4.03753 4.05796 4.07028 4.07812 4.09748 4.10515 4.11512 4.11896 4.12465 4.15102 4.16643 4.16967 4.19471 4.20056 4.20290 4.21333 4.24105 4.24413 4.24913 4.25362 4.27028 4.27203 4.29920 4.29932 4.31470 4.32455 4.37513 4.37954 4.38743 4.39830 4.41485 4.43287 4.43802 4.45457 4.46682 4.48285 4.50575 4.53224 4.55005 4.56486 4.60564 4.63466 4.65081 4.68571 4.68990 4.71044 4.72289 4.74718 4.74904 4.75653 4.79100 4.79391 4.83674 4.85293 4.86432 4.86944 4.89338 4.91724 4.92457 4.94965 4.96099 4.96533 4.98269 4.99383 5.00489 5.03907 5.03947 5.05979 5.10135 5.12925 5.15197 5.16583 5.16911 5.19167 5.19278 5.21041 5.23120 5.23341 5.27381 5.29769 5.31476 5.32610 5.33718 5.36510 5.38393 5.38465 5.43546 5.45852 5.47942 5.51134 5.54553 5.55071 5.56658 5.58084 5.63841 5.66061 5.67274 5.69237 5.71644 5.74264 5.80933 5.81296 5.89415 6.00292 6.09428 6.20604 6.23260 6.49459 15.50742 23.06629 23.15722 23.16837 23.29815 23.32891 23.45393 23.49330 23.54852 23.77138 33.23256 -14.40494 -10.25439 -10.25438 -10.23362 -10.23362 -10.22458 -10.22458 -10.21263 -10.20807 -10.20806 -6.75398 -0.99362 -0.83515 -0.81693 -0.76869 -0.74025 -0.67864 -0.64547 -0.61367 -0.60931 -0.55149 -0.49336 -0.47898 -0.46086 -0.45653 -0.45226 -0.42572 -0.39971 -0.39613 -0.37967 -0.36733 -0.36451 -0.35778 -0.35283 -0.33990 -0.31478 -0.28982 -0.25482 -0.03881 0.00152 0.03395 0.04192 0.06053 0.06069 0.07763 0.08348 0.09567 0.10944 0.11003 0.12361 0.12417 0.12849 0.14600 0.14927 0.16657 0.17508 0.17745 0.18449 0.18611 0.19257 0.20225 0.21745 0.23880 0.24376 0.25361 0.25625 0.26625 0.26956 0.27644 0.27813 0.28691 0.30696 0.31292 0.31465 0.32948 0.34097 0.34611 0.34709 0.35793 0.36908 0.37068 0.37949 0.38222 0.40140 0.40314 0.41047 0.42199 0.42794 0.43647 0.44069 0.44478 0.44867 0.45296 0.46100 0.46462 0.46858 0.47325 0.48459 0.48889 0.49660 0.51055 0.51677 0.52301 0.52575 0.54546 0.55820 0.56507 0.60207 0.60943 0.61437 0.61746 0.61982 0.63201 0.64854 0.66150 0.68483 0.69390 0.69743 0.69787 0.70752 0.71316 0.75023 0.75030 0.76374 0.77222 0.78217 0.79935 0.80149 0.83393 0.84507 0.85362 0.86959 0.88149 0.88418 0.90374 0.91743 0.92197 0.93071 0.95806 0.96302 0.96515 0.98144 0.98685 1.00580 1.01624 1.02271 1.03361 1.05709 1.06572 1.07094 1.07308 1.07805 1.09381 1.09831 1.10215 1.10502 1.12646 1.13552 1.14144 1.16129 1.16139 1.17064 1.19572 1.20331 1.21086 1.22276 1.22494 1.23521 1.24340 1.25011 1.28364 1.29390 1.29749 1.31011 1.33211 1.33713 1.34189 1.34833 1.36141 1.37429 1.39516 1.41028 1.41182 1.41538 1.42271 1.43000 1.44230 1.45275 1.45543 1.47628 1.47666 1.49575 1.50477 1.51162 1.51351 1.52300 1.52456 1.54418 1.55225 1.57186 1.59653 1.61798 1.62525 1.64003 1.65346 1.67222 1.68206 1.68687 1.72089 1.72488 1.73036 1.75866 1.76123 1.76774 1.78811 1.80126 1.81367 1.84635 1.87902 1.89013 1.92323 1.93488 1.96841 1.97070 1.98802 2.01458 2.02270 2.03098 2.04493 2.08407 2.11382 2.13699 2.13875 2.14036 2.16608 2.19388 2.23075 2.27173 2.28638 2.30855 2.31750 2.32700 2.34484 2.36410 2.36638 2.39902 2.42448 2.43947 2.46944 2.47910 2.48113 2.48313 2.51144 2.54010 2.57095 2.57345 2.58946 2.59634 2.63114 2.64251 2.64417 2.65913 2.66367 2.68807 2.70476 2.70947 2.73787 2.75767 2.77233 2.78001 2.79848 2.80860 2.82708 2.83283 2.83371 2.84150 2.85541 2.85820 2.87861 2.91808 2.92081 2.92816 2.93727 2.96465 2.96901 2.97662 3.00258 3.00482 3.02317 3.02770 3.04837 3.04845 3.07505 3.07646 3.09131 3.09824 3.11300 3.12857 3.13127 3.14453 3.14641 3.16052 3.17480 3.18930 3.19866 3.19924 3.20450 3.22601 3.24143 3.24263 3.26400 3.26819 3.27046 3.28945 3.29052 3.30418 3.31561 3.32172 3.32192 3.34923 3.35024 3.37511 3.39094 3.39153 3.42662 3.43639 3.43743 3.45114 3.46284 3.48406 3.48806 3.50120 3.51452 3.52727 3.53624 3.53877 3.54215 3.56634 3.57314 3.58280 3.60557 3.61048 3.62753 3.64227 3.65510 3.66996 3.68166 3.68292 3.69053 3.69103 3.72350 3.72852 3.73201 3.73956 3.74100 3.74630 3.76206 3.78883 3.80184 3.82042 3.85387 3.86041 3.86379 3.88209 3.89484 3.89629 3.90424 3.90435 3.92063 3.95361 3.95937 3.96029 3.96288 3.99348 4.01202 4.02840 4.03988 4.05979 4.07262 4.08062 4.09914 4.10872 4.11694 4.12136 4.12718 4.15276 4.16805 4.17123 4.19633 4.20210 4.20600 4.21573 4.24356 4.24701 4.25237 4.25581 4.27348 4.27691 4.30113 4.30124 4.31748 4.32534 4.37638 4.38097 4.38999 4.40273 4.41670 4.43459 4.44217 4.45587 4.46856 4.48525 4.50832 4.53475 4.55431 4.56628 4.60746 4.63728 4.65323 4.69051 4.69108 4.71309 4.72443 4.75010 4.75130 4.75785 4.79562 4.79572 4.83782 4.85426 4.86484 4.86986 4.89596 4.91809 4.92659 4.95053 4.96299 4.96751 4.98430 4.99551 5.00651 5.04125 5.04132 5.06408 5.10341 5.13100 5.15386 5.16812 5.17089 5.19539 5.19618 5.21237 5.23395 5.23525 5.27541 5.29978 5.31680 5.32888 5.33815 5.36811 5.38534 5.38827 5.43786 5.45991 5.48033 5.51362 5.54656 5.55210 5.56750 5.58211 5.64013 5.66168 5.67412 5.69378 5.71743 5.74500 5.81091 5.81432 5.89543 6.00386 6.09583 6.20797 6.23529 6.49541 15.51061 23.06850 23.15526 23.17454 23.29981 23.32888 23.45394 23.49318 23.55135 23.77335 33.23324 2-A. 0.5871 0.0002 -0.0054 0.5871 -64.5564 -60.2204 -66.9570 0.0003 0.2820 -0.0011 -0.6452 3.6909 -3.0457 0.0003 0.2820 -0.0011 -11.3476 0.0006 0.3785 -5.0927 -0.0013 -0.4413 7.9663 0.0028 -0.0221 -0.0019 -1051.8040 -959.2779 -104.7188 -0.0065 7.3565 -0.0031 -0.0068 -2.4225 0.0004 -333.5913 -207.4054 -175.7573 -0.0138 3.0887 0.0073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-09-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-428.8504611 S2=0.783401 S2-1=0. S2A=0.75073 RMSD=4.281e-09 Dipole=0.0582998,-0.0857029,0.2064308 Quadrupole=2.4311892,-1.912627,-0.5185622,0.9771205,-0.450643,-0.6411517 PG=C01 [X(C9H11B1N1)] 0 1.6143386467 0.4501249823 0.1136970692 0 1.2870351747 0.885246506 -1.1404653117 0 -0.0707602788 0.8335820377 -1.5717190751 0 -1.0822639725 0.3277274142 -0.7037847506 0 -0.7435191755 -0.1047058217 0.5482497167 0 0.5910895628 -0.0301867032 0.9165149994 0 -0.3359898029 1.1775256839 -2.5717090361 0 2.0622913969 1.2661657583 -1.8082722997 0 -2.1209016307 0.2818637426 -1.0372644428 0 -1.4895455737 -0.6828182178 1.7362755313 0 -2.1797429671 -1.482547704 1.4275549044 0 -2.1141680521 0.1030682309 2.1934977508 0 -0.40408194 -1.1766835965 2.7556204329 0 -0.6354677209 -0.8635003094 3.7850376021 0 -0.3606910349 -2.2799533924 2.783072127 0 0.9512162756 -0.5927063618 2.1524177821 0 2.8897937941 0.3475762476 0.9290374606 0 3.7074588599 -0.0980824254 0.3424784125 0 3.2277785073 1.3598168661 1.2082312288 0 2.5405205089 -0.4830179845 2.2133731042 0 2.9914334291 -1.4901514573 2.1676450426 0 2.9456057832 -0.0181108959 3.1250523514 Gaussian 16 5-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C9H11BN)] UM062X def2TZVPP SP #pM062X/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 0 132.914 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:1.6143,.4501,.1137;1.287,.8852,-1.1405;-.0708,.8336,-1.5717;-1.0823,.3277,-.7038;-.7435,-.1047,.5483;.5911,-.0302,.9165;-.336,1.1775,-2.5717;2.0623,1.2662,-1.8083;-2.1209,.2819,-1.0373;-1.4895,-.6828,1.7363;-2.1797,-1.4825,1.4276;-2.1142,.1031,2.1935;-.4041,-1.1767,2.7556;-.6355,-.8635,3.785;-.3607,-2.28,2.7831;.9512,-.5927,2.1524;2.8898,.3476,.929;3.7075,-.0981,.3425;3.2278,1.3598,1.2082;2.5405,-.483,2.2134;2.9914,-1.4902,2.1676;2.9456,-.0181,3.1251; chk=63_rad.chk Mem=12000MB NProc=12 #p M062X/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=-55,116=-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 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "63_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 39 38 571.6378890742 22 22 22 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.367253 0.000000 2.413965 1.425573 0.000000 2.820447 2.472872 1.425601 0.000000 2.460928 2.820446 2.413971 1.367237 0.000000 1.386454 2.356592 2.715778 2.356605 1.386489 0.000000 3.397690 2.183597 1.090240 2.183626 3.397696 3.806015 0.000000 2.135545 1.091828 2.189291 3.462483 3.912168 3.356997 2.518421 0.000000 3.912166 3.462478 2.189318 1.091824 2.135527 3.357011 2.518460 4.366052 0.000000 3.681089 4.294632 3.905797 2.672260 1.517292 2.329587 4.832215 5.383113 3.003622 0.000000 4.456063 4.921354 4.336809 3.004025 2.175860 3.169862 5.144855 6.001738 3.031822 1.100567 0.000000 4.283431 4.826520 4.345805 3.083755 2.151439 2.994472 5.198420 5.899981 3.235713 1.103097 1.762143 0.000000 3.701390 4.721326 4.783110 3.832841 2.477265 2.384770 5.824721 5.734076 4.411440 1.568821 2.238366 2.208651 0.000000 4.501775 5.569085 5.647462 4.665638 3.326295 3.229129 6.683091 6.564945 5.174260 2.226998 2.885434 2.377774 1.100601 0.000000 4.298794 5.303550 5.361191 4.413484 3.142084 3.074308 6.374045 6.286990 4.925060 2.218318 2.404627 3.016798 1.104464 1.756638 0.000000 2.384032 3.624941 4.116786 3.624932 2.384036 1.404840 5.206534 4.514085 4.514073 2.477622 3.334689 3.143624 1.594276 2.292672 2.228369 0.000000 1.517261 2.672221 3.905748 4.294618 3.681103 2.329571 4.832155 3.003570 5.383097 4.570772 5.412770 5.167038 4.063175 4.695840 4.572418 2.477675 0.000000 2.175781 3.004082 4.336714 4.921120 4.455737 3.169524 5.144817 3.032075 6.001486 5.412342 6.144370 6.112125 4.887883 5.594470 5.221772 3.334278 1.100563 0.000000 2.151449 3.083517 4.345734 4.826746 4.283878 2.994885 5.198233 3.235185 5.900221 5.167624 6.112972 5.575532 4.692404 5.148567 5.348380 3.144292 1.103093 1.762127 0.000000 2.477339 3.832963 4.783215 4.721407 3.701442 2.384781 5.824837 4.411573 5.734156 4.063124 4.888503 4.691484 3.073416 3.563958 3.459850 1.594251 1.568884 2.238340 2.208772 0.000000 3.143209 4.414871 5.362799 5.305168 4.300206 3.075463 6.375714 4.926308 6.288677 4.573515 5.223874 5.348475 3.460275 4.020331 3.498468 2.228929 2.218496 2.404534 3.016397 1.104414 0.000000 3.325624 4.664928 5.646548 5.568064 4.500784 3.228239 6.682178 5.173713 6.563868 4.694795 5.594218 5.146240 3.563591 3.738228 4.020508 2.292110 2.226954 2.886093 2.377501 1.100632 1.756597 0.000000 C9H11BN(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 0 132.914 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3/rA:22nC3C3C3C3C3NHHHCHHCHHBCHHCHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;/rC:-.4877,1.2305,.0359;-1.8533,1.2365,-.0323;-2.5622,.0001,-.0655;-1.8534,-1.2363,-.0321;-.4879,-1.2304,.0361;.1504,0,.0677;-3.6509,.0002,-.122;-2.3963,2.1831,-.065;-2.3966,-2.1829,-.0647;.6009,-2.2854,.0967;.4409,-3.0725,-.6557;.5695,-2.7874,1.0785;1.9672,-1.5368,-.0879;2.7194,-1.8697,.6433;2.403,-1.7489,-1.0804;1.554,-.0001,.0088;.6011,2.2854,.0964;.4415,3.0719,-.6568;.5692,2.7882,1.0777;1.9675,1.5366,-.0872;2.405,1.7495,-1.0787;2.7187,1.8685,.6456; 1.5814898 1.4237566 0.7651218 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= 559 559 559 559 559 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -429.150555074804 -429.155910618309 -0.005355543505 -429.156038654035 -0.000128035726 -429.156137128406 -0.000098474371 -429.156147488066 -0.000010359660 -429.156153627226 -0.000006139160 -429.156156362879 -0.000002735652 -429.156156813447 -0.000000450568 -429.156156869510 -0.000000056063 -429.156156873048 -0.000000003538 -429.156156873592 -0.000000000544 -429.156156873651 -0.000000000059 -429.156156874 12 0.7716 4.266840183519e+02 -2.138430692720e+03 7.109526284201e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572222424 LenY= 1571907142 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. 0.7716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C N H H H C H H C H H B C H H C H H 13 13 13 13 13 14 1 1 1 13 1 1 13 1 1 11 13 1 1 13 1 1 0.03781 -0.03260 0.06167 -0.03260 0.03781 -0.01602 -0.00788 0.00104 0.00104 -0.00915 0.00322 0.00587 -0.00665 0.00367 0.00560 0.03149 -0.00915 0.00323 0.00586 -0.00665 0.00559 0.00368 42.50542 -36.64913 69.33113 -36.64913 42.50088 -5.17548 -35.20797 4.65261 4.65318 -10.28699 14.38901 26.21904 -7.47197 16.41410 25.02664 45.17032 -10.29126 14.42637 26.20167 -7.48081 24.99678 16.46874 15.16699 -13.07732 24.73907 -13.07732 15.16537 -1.84674 -12.56308 1.66017 1.66037 -3.67065 5.13436 9.35560 -2.66618 5.85696 8.93013 16.11789 -3.67218 5.14769 9.34941 -2.66934 8.91947 5.87646 14.17828 -12.22483 23.12638 -12.22484 14.17677 -1.72636 -11.74412 1.55194 1.55213 -3.43137 4.79966 8.74573 -2.49238 5.47516 8.34799 15.06720 -3.43279 4.81212 8.73994 -2.49533 8.33803 5.49338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.154668 0.050957 -0.242343 0.050958 -0.154647 -0.065947 0.036782 0.004280 0.004278 -0.003346 -0.001702 -0.001442 0.005298 0.002313 0.001324 -0.049709 -0.003347 -0.001702 -0.001442 0.005293 0.001328 0.002311 -0.156375 0.040048 -0.262799 0.040054 -0.156351 -0.076942 -0.036164 0.001542 0.001543 0.001453 0.005033 0.003939 -0.007513 0.000628 0.000508 -0.072665 0.001448 0.005031 0.003942 -0.007515 0.000509 0.000628 0.311043 -0.091005 0.505142 -0.091012 0.310998 0.142889 -0.000618 -0.005822 -0.005821 0.001893 -0.003331 -0.002498 0.002215 -0.002941 -0.001832 0.122375 0.001899 -0.003329 -0.002500 0.002222 -0.001837 -0.002939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.001022 0.005642 -0.000004 -0.005642 -0.001026 -0.000003 -0.000005 0.002143 -0.002144 -0.000286 -0.002920 -0.002865 -0.003009 -0.003491 -0.003257 -0.000003 0.000287 0.002922 0.002867 0.003006 0.003257 0.003492 -0.022257 0.007409 -0.039667 0.007413 -0.022256 -0.012082 0.001902 0.000443 0.000443 -0.000203 -0.000791 0.001629 -0.001214 0.001295 -0.002103 0.019890 -0.000195 -0.000793 0.001626 -0.001202 -0.002100 0.001303 0.004530 -0.000545 0.000041 0.000526 -0.004463 0.000014 0.000002 0.000196 -0.000197 0.001193 0.002480 -0.003787 -0.001997 -0.000902 0.002289 -0.000011 -0.001191 -0.002485 0.003786 0.001979 -0.002283 0.000907 -0.6038 0.7963 -0.0364 0.7957 0.6048 0.0321 -0.0476 0.0096 0.9988 -0.1574 -0.1548 0.3121 -21.116 -20.771 41.887 -7.535 -7.412 14.946 -7.043 -6.929 13.972 1 C 13 -0.0522 0.0064 0.9986 -0.3803 0.9245 -0.0258 0.9234 0.3811 0.0459 -0.0914 0.0377 0.0537 -12.265 5.065 7.2 -4.376 1.807 2.569 -4.091 1.689 2.402 2 C 13 1.0E-4 1.0 -0.0 0.9986 -1.0E-4 0.0528 -0.0528 1.0E-4 0.9986 -0.2628 -0.2444 0.5072 -35.265 -32.802 68.067 -12.583 -11.704 24.288 -11.763 -10.942 22.705 3 C 13 -0.0522 -0.0062 0.9986 0.3804 0.9245 0.0257 0.9233 -0.3812 0.0459 -0.0914 0.0377 0.0537 -12.265 5.065 7.2 -4.377 1.807 2.569 -4.091 1.69 2.402 4 C 13 0.6045 0.7957 0.0363 0.7951 -0.6056 0.0322 -0.0476 -0.0094 0.9988 -0.1573 -0.1548 0.3121 -21.113 -20.768 41.881 -7.534 -7.411 14.944 -7.042 -6.928 13.97 5 C 13 2.0E-4 1.0 -1.0E-4 0.9983 -2.0E-4 0.0576 -0.0576 1.0E-4 0.9983 -0.0769 -0.0666 0.1436 -2.967 -2.57 5.538 -1.059 -0.917 1.976 -0.99 -0.857 1.847 6 N 14 1.0E-4 1.0 -0.0 -0.0507 1.0E-4 0.9987 0.9987 -1.0E-4 0.0507 -0.0362 -7.0E-4 0.0369 -19.296 -0.381 19.677 -6.885 -0.136 7.021 -6.436 -0.127 6.563 7 H 1 -0.0406 -0.0148 0.9991 -0.4799 0.8773 -0.0065 0.8764 0.4797 0.0427 -0.0058 4.0E-4 0.0055 -3.117 0.197 2.921 -1.112 0.07 1.042 -1.04 0.066 0.974 8 H 1 -0.0406 0.0149 0.9991 0.4802 0.8771 0.0064 0.8762 -0.48 0.0427 -0.0058 4.0E-4 0.0055 -3.117 0.196 2.921 -1.112 0.07 1.042 -1.04 0.065 0.974 9 H 1 0.9983 0.0527 0.0266 -0.0233 0.7663 -0.6421 -0.0542 0.6403 0.7662 -0.0034 5.0E-4 0.0029 -0.452 0.062 0.39 -0.161 0.022 0.139 -0.151 0.021 0.13 10 C 13 -0.0071 -0.2666 0.9638 0.942 0.3216 0.0959 -0.3355 0.9086 0.2488 -0.004 -0.0028 0.0068 -2.14 -1.483 3.623 -0.764 -0.529 1.293 -0.714 -0.495 1.209 11 H 1 -0.1538 0.3683 0.9169 0.9187 0.395 -0.0045 -0.3638 0.8416 -0.3991 -0.0043 -0.0027 0.007 -2.29 -1.431 3.721 -0.817 -0.511 1.328 -0.764 -0.477 1.241 12 H 1 0.2234 0.9539 0.2005 0.1594 -0.2387 0.9579 0.9616 -0.182 -0.2054 -0.0086 0.0025 0.0061 -1.159 0.337 0.822 -0.414 0.12 0.293 -0.387 0.112 0.274 13 C 13 -0.1957 0.0516 0.9793 0.6031 0.7938 0.0787 0.7733 -0.606 0.1865 -0.0032 -0.0021 0.0054 -1.733 -1.127 2.86 -0.618 -0.402 1.021 -0.578 -0.376 0.954 14 H 1 0.0571 -0.4839 0.8733 0.7309 0.6161 0.2936 0.68 -0.6215 -0.3889 -0.0032 -0.0023 0.0055 -1.728 -1.209 2.936 -0.616 -0.431 1.048 -0.576 -0.403 0.979 15 H 1 1.0E-4 1.0 0.0 0.9936 -1.0E-4 -0.1133 0.1133 -1.0E-4 0.9936 -0.0727 -0.052 0.1246 -12.441 -8.899 21.341 -4.439 -3.176 7.615 -4.15 -2.969 7.119 16 B 11 0.9983 -0.0534 0.025 0.0251 0.7677 0.6403 -0.0533 -0.6386 0.7677 -0.0034 5.0E-4 0.0029 -0.452 0.062 0.39 -0.161 0.022 0.139 -0.151 0.021 0.13 17 C 13 -0.0069 0.2671 0.9637 0.9419 -0.3218 0.0959 0.3357 0.9084 -0.2493 -0.004 -0.0028 0.0068 -2.141 -1.484 3.624 -0.764 -0.529 1.293 -0.714 -0.495 1.209 18 H 1 -0.1525 -0.3685 0.917 0.9189 -0.3944 -0.0057 0.3638 0.8418 0.3988 -0.0043 -0.0027 0.007 -2.29 -1.431 3.721 -0.817 -0.511 1.328 -0.764 -0.477 1.241 19 H 1 -0.2232 0.9543 -0.1988 0.1586 0.2368 0.9585 0.9618 0.1825 -0.2042 -0.0086 0.0025 0.0061 -1.158 0.337 0.821 -0.413 0.12 0.293 -0.386 0.112 0.274 20 C 13 0.0575 0.4828 0.8739 0.7305 -0.617 0.2927 0.6805 0.6215 -0.3882 -0.0032 -0.0023 0.0055 -1.727 -1.208 2.935 -0.616 -0.431 1.047 -0.576 -0.403 0.979 21 H 1 PT2011.200S Thu Sep 5 17:49:55 2024 -14.76761 -10.57336 -10.57335 -10.54739 -10.54739 -10.53829 -10.53826 -10.53192 -10.52041 -10.52040 -7.02271 -1.08210 -0.91506 -0.89794 -0.84249 -0.81254 -0.75647 -0.71138 -0.68042 -0.67878 -0.61591 -0.55151 -0.54552 -0.51917 -0.51489 -0.51205 -0.47909 -0.46120 -0.45079 -0.42901 -0.42414 -0.41893 -0.40703 -0.40109 -0.39260 -0.36127 -0.35836 -0.31323 -0.16201 0.02337 0.04341 0.05374 0.07934 0.08211 0.09711 0.10317 0.11618 0.12524 0.13411 0.13961 0.14686 0.14741 0.16755 0.16997 0.18391 0.19775 0.19857 0.20585 0.20694 0.21395 0.22754 0.23190 0.26092 0.26448 0.27525 0.27591 0.28539 0.28750 0.29934 0.30490 0.30957 0.32755 0.33240 0.33882 0.34716 0.35404 0.36227 0.36708 0.37449 0.38876 0.38929 0.39497 0.39752 0.41987 0.42105 0.43369 0.43624 0.44999 0.45302 0.45817 0.46185 0.46948 0.47497 0.48830 0.48976 0.49020 0.49798 0.50846 0.51442 0.52061 0.53167 0.53507 0.54790 0.54929 0.56572 0.57367 0.58922 0.62975 0.63304 0.63675 0.64068 0.64971 0.65317 0.67461 0.68240 0.71203 0.71891 0.72084 0.72463 0.73027 0.73539 0.76951 0.77881 0.78884 0.80350 0.80652 0.81800 0.82564 0.86481 0.87505 0.88243 0.89810 0.90896 0.91132 0.92768 0.94254 0.94289 0.95586 0.97477 0.98771 0.99080 1.00591 1.01077 1.03271 1.04145 1.05200 1.05821 1.08221 1.08856 1.09064 1.09620 1.10305 1.11359 1.12255 1.12314 1.12954 1.15144 1.15287 1.16389 1.17751 1.18556 1.19355 1.21098 1.22640 1.23299 1.24363 1.24694 1.25561 1.26665 1.26886 1.29915 1.31467 1.31895 1.32850 1.34882 1.35610 1.36414 1.37027 1.38240 1.39713 1.41434 1.42498 1.42842 1.43998 1.44262 1.44793 1.46048 1.47423 1.47518 1.49036 1.50029 1.50628 1.52583 1.52736 1.53436 1.54236 1.54667 1.56056 1.56894 1.59320 1.60397 1.62816 1.64418 1.65167 1.66481 1.68606 1.69731 1.70708 1.72768 1.73738 1.75274 1.76669 1.77251 1.78532 1.80048 1.80488 1.82309 1.85303 1.88842 1.89222 1.93436 1.94607 1.97796 1.98069 1.99506 2.01451 2.02833 2.03015 2.05911 2.08152 2.11264 2.14000 2.14512 2.15656 2.15925 2.20046 2.24213 2.27670 2.29547 2.31937 2.32352 2.33520 2.35120 2.37169 2.37643 2.40801 2.42509 2.42906 2.46727 2.48186 2.48490 2.49440 2.51846 2.53966 2.57131 2.57290 2.59318 2.59479 2.62710 2.64003 2.64845 2.66322 2.66728 2.68410 2.70180 2.70877 2.73047 2.75804 2.76008 2.76996 2.78833 2.78897 2.81427 2.82246 2.82358 2.82420 2.83566 2.84054 2.86437 2.89500 2.90412 2.91528 2.92717 2.95487 2.96105 2.97978 2.98829 2.99284 3.01198 3.02601 3.03795 3.04478 3.06256 3.06362 3.07371 3.08723 3.09409 3.11750 3.11934 3.12448 3.14249 3.15524 3.15634 3.16889 3.18103 3.18248 3.18434 3.20323 3.21476 3.22383 3.24663 3.24916 3.25692 3.27134 3.27330 3.28715 3.29526 3.30334 3.30848 3.32203 3.33916 3.35723 3.36544 3.37266 3.39329 3.40601 3.40983 3.42687 3.43322 3.46073 3.46218 3.47431 3.48757 3.49483 3.50318 3.51292 3.51605 3.53134 3.53857 3.55217 3.57179 3.57548 3.59188 3.60967 3.62452 3.63586 3.64001 3.64286 3.64924 3.65690 3.67755 3.69098 3.69783 3.69805 3.69885 3.70914 3.71966 3.74627 3.76680 3.77109 3.80651 3.81229 3.81280 3.83773 3.84676 3.85034 3.85127 3.85710 3.86691 3.90742 3.90915 3.91186 3.91470 3.93763 3.96044 3.98066 3.98833 4.00450 4.01602 4.02147 4.04651 4.04922 4.05750 4.06606 4.07233 4.09005 4.10798 4.11333 4.13353 4.14136 4.14165 4.16068 4.17640 4.18173 4.18603 4.19690 4.20825 4.21227 4.23881 4.23893 4.25172 4.26512 4.30672 4.30979 4.32174 4.33487 4.34702 4.36912 4.37274 4.38773 4.39949 4.42001 4.44098 4.46705 4.48308 4.49841 4.52482 4.56916 4.58470 4.62078 4.62884 4.64693 4.65955 4.67569 4.67663 4.68361 4.72434 4.73042 4.76232 4.78022 4.80508 4.80758 4.81568 4.84307 4.84830 4.87085 4.88155 4.90143 4.90196 4.91971 4.92526 4.95944 4.97346 5.00295 5.02844 5.05532 5.08161 5.08799 5.09667 5.12497 5.13708 5.13838 5.16640 5.16894 5.21036 5.21903 5.24327 5.25902 5.25920 5.29390 5.31421 5.31679 5.36458 5.37675 5.40127 5.43449 5.45695 5.46364 5.47928 5.49314 5.55374 5.58072 5.58972 5.59862 5.62655 5.66764 5.71493 5.71659 5.79769 5.90225 5.99343 6.09576 6.10946 6.36997 15.51095 23.08179 23.17037 23.18261 23.31043 23.34080 23.46393 23.50257 23.55644 23.77252 33.25728 -14.76735 -10.57143 -10.57140 -10.54756 -10.54756 -10.53921 -10.53920 -10.52875 -10.52056 -10.52055 -7.02250 -1.07721 -0.91093 -0.89164 -0.84120 -0.81066 -0.74813 -0.71013 -0.67640 -0.67356 -0.61183 -0.54664 -0.53754 -0.51493 -0.51201 -0.50748 -0.47631 -0.45359 -0.44791 -0.42804 -0.41802 -0.41495 -0.40348 -0.39812 -0.38910 -0.36108 -0.33405 -0.29680 -0.01618 0.02936 0.04484 0.06693 0.07821 0.07895 0.09385 0.10213 0.11534 0.12330 0.13406 0.14376 0.14666 0.14675 0.16667 0.16740 0.18517 0.19629 0.19951 0.20529 0.20550 0.21458 0.22803 0.23707 0.25946 0.26229 0.27384 0.27456 0.27975 0.28424 0.29978 0.30443 0.30799 0.32720 0.33661 0.33825 0.34426 0.35296 0.36061 0.36261 0.37592 0.38951 0.39247 0.39508 0.39665 0.41899 0.41954 0.43118 0.43536 0.44844 0.45110 0.45777 0.46393 0.46885 0.47779 0.48727 0.48851 0.48956 0.49840 0.50989 0.51514 0.52222 0.52927 0.53412 0.54903 0.55486 0.56298 0.57270 0.59080 0.63100 0.63466 0.63673 0.63966 0.65274 0.65399 0.67898 0.68138 0.71304 0.71672 0.72272 0.72696 0.73078 0.73737 0.76703 0.78021 0.78888 0.80337 0.80733 0.81497 0.82492 0.86493 0.87606 0.88360 0.89739 0.90786 0.91286 0.92900 0.94281 0.94369 0.95518 0.97671 0.98756 0.99041 1.00593 1.01447 1.03176 1.04151 1.05282 1.05827 1.08074 1.09026 1.09190 1.09610 1.10251 1.11369 1.12253 1.12278 1.13013 1.15288 1.15381 1.16299 1.18034 1.18690 1.19445 1.20787 1.22764 1.23494 1.24445 1.24824 1.25791 1.26770 1.27085 1.29888 1.31765 1.32027 1.33019 1.34916 1.35972 1.36624 1.37116 1.38521 1.40091 1.41676 1.42528 1.42950 1.43898 1.44583 1.44902 1.46220 1.47665 1.47906 1.49315 1.50198 1.50934 1.52819 1.53064 1.53465 1.54545 1.54743 1.56204 1.57454 1.59746 1.62011 1.63177 1.64505 1.65745 1.66800 1.68574 1.69844 1.70639 1.73474 1.74070 1.75325 1.77374 1.77477 1.78907 1.80015 1.80753 1.82313 1.85748 1.89190 1.89394 1.94196 1.95154 1.98179 1.98486 1.99858 2.02139 2.03377 2.03947 2.06417 2.09116 2.11893 2.14508 2.14938 2.16197 2.16617 2.20614 2.24564 2.28410 2.30437 2.32487 2.32851 2.34063 2.35616 2.37770 2.38192 2.41387 2.43101 2.43367 2.47698 2.48473 2.48780 2.49897 2.52306 2.54428 2.57481 2.57858 2.60054 2.60203 2.63058 2.64505 2.65456 2.66958 2.66980 2.69166 2.70853 2.71347 2.73998 2.76445 2.76646 2.77649 2.79174 2.79628 2.82043 2.82640 2.83215 2.83529 2.84141 2.84496 2.86845 2.89978 2.90736 2.92162 2.93476 2.96232 2.96498 2.98000 2.99813 2.99873 3.01433 3.02759 3.03899 3.04769 3.06798 3.07404 3.08867 3.08991 3.10441 3.12052 3.12226 3.13791 3.14448 3.15632 3.15773 3.17925 3.18871 3.18894 3.19272 3.20708 3.22421 3.23095 3.25368 3.25631 3.26513 3.27917 3.28119 3.29433 3.30076 3.30784 3.31525 3.32732 3.34076 3.36129 3.37007 3.37850 3.40199 3.41434 3.41531 3.42852 3.43664 3.46788 3.46831 3.48142 3.49248 3.49779 3.51159 3.51890 3.51909 3.53278 3.54285 3.55630 3.57456 3.57885 3.59576 3.61352 3.62713 3.63963 3.64415 3.64605 3.65253 3.66096 3.68265 3.69643 3.70250 3.70265 3.70365 3.71472 3.72411 3.75069 3.76783 3.77611 3.81478 3.81625 3.81711 3.84329 3.84950 3.85412 3.85430 3.86015 3.87153 3.91166 3.91220 3.91609 3.91892 3.93870 3.96329 3.98216 3.99047 4.00696 4.01820 4.02436 4.04744 4.05387 4.06177 4.06812 4.07668 4.09385 4.11087 4.11776 4.13746 4.14374 4.14383 4.16418 4.17904 4.18329 4.19361 4.20074 4.21847 4.21948 4.24037 4.24191 4.25542 4.26827 4.31018 4.31279 4.32896 4.34391 4.35073 4.37144 4.38658 4.39230 4.40670 4.42312 4.44557 4.47545 4.49295 4.50319 4.53138 4.57240 4.58733 4.62872 4.64016 4.65426 4.66121 4.67912 4.68085 4.69258 4.73705 4.73759 4.76762 4.78188 4.80764 4.81354 4.81848 4.84731 4.85560 4.87307 4.88944 4.90490 4.90734 4.92269 4.92695 4.96366 4.97672 5.00897 5.03421 5.06190 5.08368 5.09561 5.10471 5.12949 5.14435 5.14798 5.17295 5.17538 5.21828 5.22387 5.25040 5.25968 5.26624 5.29999 5.31795 5.32491 5.36948 5.37915 5.40416 5.43928 5.45722 5.46951 5.47959 5.49486 5.55742 5.57979 5.58941 5.61094 5.62727 5.66991 5.71521 5.71819 5.80564 5.90889 6.00445 6.10151 6.11833 6.37984 15.51899 23.08433 23.16973 23.19017 23.31221 23.34084 23.46391 23.50239 23.56050 23.77718 33.25686 2-A. 0.6836 0.0002 -0.0015 0.6836 -64.9887 -60.6050 -67.6130 0.0003 0.2834 -0.0011 -0.5865 3.7972 -3.2107 0.0003 0.2834 -0.0011 -10.5507 0.0007 0.4041 -5.1787 -0.0014 -0.4798 8.2141 0.0026 0.0118 -0.0018 -1059.8827 -963.9199 -106.7441 -0.0061 7.2898 -0.0030 -0.0072 -2.4662 0.0001 -335.3113 -209.5074 -177.4317 -0.0136 3.0415 0.0070 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-09-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-429.1561569 S2=0.77158 S2-1=0. S2A=0.750325 RMSD=8.089e-09 Dipole=0.067611,-0.0981134,0.2411088 Quadrupole=2.5040668,-2.0038652,-0.5002017,1.0058309,-0.4473806,-0.7026518 PG=C01 [X(C9H11B1N1)] 0 1.6143386467 0.4501249823 0.1136970692 0 1.2870351747 0.885246506 -1.1404653117 0 -0.0707602788 0.8335820377 -1.5717190751 0 -1.0822639725 0.3277274142 -0.7037847506 0 -0.7435191755 -0.1047058217 0.5482497167 0 0.5910895628 -0.0301867032 0.9165149994 0 -0.3359898029 1.1775256839 -2.5717090361 0 2.0622913969 1.2661657583 -1.8082722997 0 -2.1209016307 0.2818637426 -1.0372644428 0 -1.4895455737 -0.6828182178 1.7362755313 0 -2.1797429671 -1.482547704 1.4275549044 0 -2.1141680521 0.1030682309 2.1934977508 0 -0.40408194 -1.1766835965 2.7556204329 0 -0.6354677209 -0.8635003094 3.7850376021 0 -0.3606910349 -2.2799533924 2.783072127 0 0.9512162756 -0.5927063618 2.1524177821 0 2.8897937941 0.3475762476 0.9290374606 0 3.7074588599 -0.0980824254 0.3424784125 0 3.2277785073 1.3598168661 1.2082312288 0 2.5405205089 -0.4830179845 2.2133731042 0 2.9914334291 -1.4901514573 2.1676450426 0 2.9456057832 -0.0181108959 3.1250523514