Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 19-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 37 38 200 (5D, 7F) def2SVP 60 60 C1[X(C6H12BN2O)] C1[X(C6H12BN2O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 126.88799999999999 0 2 AuxInfo=1/0/N:19,13,6,7,16,4,1,5,8,18/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nB4HHC3NC3C3NHHHHCHHC3HOCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;s13;s13;s13;s16;s16;s18;s19;s19;s19;/rC:2.2833,0,.0001;2.6767,-.9644,-.5546;2.6766,.9625,-.5578;.7808,-.0001,0;-.0794,1.0801,0;-1.3983,.6786,0;-1.3984,-.6785,0;-.0795,-1.0801,0;.2525,2.0333,0;-2.2263,1.3805,0;-2.2264,-1.3803,-.0001;.2522,-2.0334,0;2.8333,.0026,1.5557;3.0306,1.0448,1.8584;2.0514,-.415,2.2132;4.0663,-.7876,1.6492;4.0306,-1.8723,1.7748;5.394,-.2622,1.4267;5.4109,1.1531,1.2229;4.9801,1.3815,.2705;4.8445,1.6314,1.9945;6.4208,1.5054,1.2513; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=72_OMe_p.log chk=72_OMe_p.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 11 1 1 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 5 6 6 7 7 8 13 13 13 16 16 18 19 19 19 2 3 4 13 5 8 6 9 7 10 8 11 12 14 15 16 17 18 19 20 21 22 1.18 1.18 1.5025 1.65 1.3808 1.3808 1.3786 1.0094 1.3571 1.0854 1.3787 1.0854 1.0094 1.103 1.1037 1.4674 1.0926 1.4451 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 1 1 1 14 14 15 13 13 17 16 18 18 18 20 20 21 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 13 13 13 16 16 16 18 19 19 19 19 19 19 3 4 13 4 13 13 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 14 15 16 15 16 16 17 18 18 19 20 21 22 21 22 22 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 128.5311 128.5426 102.9263 111.6048 122.2722 126.1231 106.9323 122.7846 130.2832 106.9317 130.2845 122.7837 111.6049 122.2743 126.1208 108.6522 108.9623 109.8331 108.7086 109.9368 110.7054 120.9668 124.5003 114.1167 113.1197 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 3 3 13 13 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 10 6 6 11 11 1 1 14 14 15 15 13 17 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 16 16 18 18 18 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 16 16 16 16 16 16 18 18 19 19 19 5 8 5 8 5 8 14 15 16 14 15 16 14 15 16 6 9 6 9 7 12 7 12 7 10 7 10 8 11 8 11 4 12 4 12 17 18 17 18 17 18 19 19 20 21 22 -150.0971 29.9048 -30.0971 149.9048 89.9029 -90.0952 145.3576 -96.3519 25.071 25.3576 143.6481 -94.929 -94.6424 23.6481 145.071 -179.9996 0.0024 -0.0011 -179.9991 -180.0 -0.002 0.0015 179.9995 0.0002 -179.9996 179.9981 -0.0017 0.0007 179.9999 -179.9995 -0.0003 -0.0014 -179.9993 179.9993 0.0015 -84.4084 87.743 156.0872 -31.7613 35.9637 -151.8848 5.5015 178.1308 -70.7311 49.2689 169.2689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 200 A 334 210 498.7531440994 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 36 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00242 0.00452 0.00790 0.00959 0.01709 0.01935 0.01963 0.02242 0.02435 0.02597 0.03253 0.03845 0.04155 0.04656 0.04761 0.05287 0.07613 0.09383 0.10228 0.10480 0.10774 0.13183 0.13613 0.14932 0.15870 0.15945 0.15996 0.16089 0.16568 0.16810 0.18513 0.19639 0.20123 0.21375 0.22118 0.23909 0.25803 0.26596 0.28829 0.30486 0.33081 0.33513 0.33891 0.34523 0.35360 0.35386 0.35855 0.37037 0.37355 0.37901 0.40955 0.42793 0.44135 0.46067 0.46189 0.49460 0.51791 0.52930 0.58233 -4.72003589e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.33032 2.33420 3.02772 3.11264 2.54243 2.54385 2.61306 1.91439 2.56405 2.05050 2.61107 2.05065 1.91332 2.10070 2.09021 2.82413 2.06968 2.57736 2.64179 2.08596 2.09088 2.07623 1.89852 1.85819 1.97341 1.83069 1.96779 1.92670 2.23613 2.23041 1.81645 1.95332 2.12133 2.20853 1.85019 2.14749 2.28549 1.85233 2.28401 2.14684 1.95247 2.12209 2.20862 1.93296 1.92381 1.97948 1.84806 1.91850 1.85494 2.05993 2.11729 1.91390 2.04870 1.95648 1.94672 1.87201 1.89751 1.89435 1.89511 2.39397 -0.77250 -1.87845 1.23827 0.24586 -2.92061 3.13993 -1.10396 0.97335 0.97726 3.01656 -1.18932 -1.06381 0.97549 3.05280 3.11653 -0.03012 -0.00480 3.13174 -3.11611 0.02951 0.00531 -3.13226 0.00257 3.14038 -3.13366 0.00415 0.00077 3.13739 -3.13662 0.00000 -0.00390 3.13342 -3.14101 -0.00369 -1.35591 1.09348 2.75285 -1.08094 0.76052 -3.07326 0.71139 -3.07153 -1.15058 0.98193 3.05492 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00020 0.00018 0.00019 0.00018 0.00018 0.00016 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00003 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00005 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00003 -0.00004 0.00005 0.00002 -0.00008 -0.00007 0.00008 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00006 0.00007 0.00002 -0.00001 -0.00001 0.00003 -0.00000 0.00001 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00006 0.00008 0.00008 0.00009 -0.00006 -0.00009 -0.00009 -0.00008 -0.00010 -0.00011 -0.00010 -0.00013 -0.00013 -0.00000 0.00002 -0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00005 -0.00002 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00023 -0.00017 -0.00025 -0.00019 -0.00026 -0.00020 0.00002 0.00009 0.00022 0.00021 0.00021 -0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00003 -0.00003 0.00004 0.00001 -0.00007 -0.00006 0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00006 0.00001 -0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00020 0.00020 0.00025 0.00026 0.00026 0.00026 -0.00007 -0.00009 -0.00009 -0.00008 -0.00011 -0.00011 -0.00009 -0.00012 -0.00012 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00021 -0.00014 -0.00023 -0.00016 -0.00024 -0.00016 0.00003 0.00010 0.00019 0.00019 0.00019 2.33031 2.33418 3.02773 3.11269 2.54244 2.54384 2.61306 1.91439 2.56405 2.05050 2.61107 2.05065 1.91332 2.10070 2.09021 2.82412 2.06968 2.57737 2.64180 2.08595 2.09088 2.07623 1.89854 1.85822 1.97337 1.83073 1.96780 1.92664 2.23607 2.23048 1.81644 1.95332 2.12132 2.20853 1.85019 2.14748 2.28551 1.85233 2.28401 2.14684 1.95248 2.12210 2.20860 1.93295 1.92376 1.97954 1.84807 1.91850 1.85493 2.05995 2.11730 1.91391 2.04868 1.95647 1.94672 1.87200 1.89752 1.89437 1.89511 2.39416 -0.77230 -1.87819 1.23853 0.24612 -2.92035 3.13987 -1.10405 0.97326 0.97718 3.01645 -1.18943 -1.06390 0.97537 3.05267 3.11651 -0.03011 -0.00482 3.13174 -3.11613 0.02952 0.00529 -3.13224 0.00262 3.14039 -3.13363 0.00414 0.00072 3.13737 -3.13663 0.00002 -0.00385 3.13344 -3.14099 -0.00370 -1.35612 1.09335 2.75262 -1.08109 0.76029 -3.07342 0.71142 -3.07143 -1.15039 0.98212 3.05510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000593 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.047923e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 5 6 6 7 7 8 13 13 13 16 16 18 19 19 19 2 3 4 13 5 8 6 9 7 10 8 11 12 14 15 16 17 18 19 20 21 22 1.2332 1.2352 1.6022 1.6471 1.3454 1.3461 1.3828 1.013 1.3568 1.0851 1.3817 1.0852 1.0125 1.1116 1.1061 1.4945 1.0952 1.3639 1.398 1.1038 1.1064 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 1 1 1 14 14 15 13 13 17 16 18 18 18 20 20 21 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 13 13 13 16 16 16 18 19 19 19 19 19 19 3 4 13 4 13 13 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 14 15 16 15 16 16 17 18 18 19 20 21 22 21 22 22 108.7773 106.4663 113.0678 104.8908 112.7459 110.392 128.1207 127.7928 104.0751 111.9169 121.543 126.5394 106.0082 123.0421 130.9492 106.1304 130.8643 123.0046 111.8684 121.5867 126.5445 110.7506 110.2262 113.4159 105.8861 109.922 106.28 118.0251 121.312 109.6584 117.382 112.0981 111.539 107.258 108.7195 108.5385 108.5817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 10 6 6 11 11 1 1 14 14 15 15 13 17 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 16 16 18 18 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 16 16 16 16 16 16 18 18 19 19 5 8 5 8 5 8 14 15 16 14 15 16 14 15 16 6 9 6 9 7 12 7 12 7 10 7 10 8 11 8 11 4 12 4 12 17 18 17 18 17 18 19 19 20 21 137.1642 -44.261 -107.6271 70.9477 14.0869 -167.3384 179.9049 -63.2521 55.7689 55.9931 172.8361 -68.1429 -60.9517 55.8913 174.9123 178.5639 -1.7257 -0.275 179.4354 -178.5401 1.6909 0.304 -179.465 0.1475 179.9305 -179.5453 0.2377 0.0439 179.7594 -179.7152 0.0003 -0.2232 179.5319 -179.9666 -0.2115 -77.6882 62.6521 157.7267 -61.9331 43.5748 -176.0849 40.7596 -175.9858 -65.9234 56.2605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0126322105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.88799999999999 AuxInfo=1/0/N:19,13,6,7,16,4,1,5,8,18/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nB4HHC3NC3C3NHHHHCHHC3HOCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;s13;s13;s13;s16;s16;s18;s19;s19;s19;/rC:2.2833,0,0;2.6767,-.9644,-.5546;2.6766,.9625,-.5578;.7808,-.0001,0;-.0794,1.0801,0;-1.3983,.6786,0;-1.3984,-.6785,0;-.0795,-1.0801,0;.2525,2.0333,0;-2.2263,1.3805,0;-2.2264,-1.3803,-.0001;.2522,-2.0334,0;2.8333,.0026,1.5557;3.0306,1.0448,1.8584;2.0514,-.415,2.2132;4.0663,-.7876,1.6492;4.0306,-1.8723,1.7748;5.394,-.2622,1.4267;5.4109,1.1531,1.2229;4.9801,1.3815,.2705;4.8445,1.6313,1.9945;6.4208,1.5054,1.2513; 0.000000 1.180000 0.000000 1.180000 1.926932 0.000000 1.502490 2.198144 2.198144 0.000000 2.597871 3.476121 2.814351 1.380822 0.000000 3.743637 4.428620 4.122705 2.282369 1.378647 0.000000 3.743694 4.122567 4.428295 2.282370 2.198256 1.357139 0.000000 2.597984 2.813831 3.475598 1.380808 2.160168 2.198259 1.378661 0.000000 2.873818 3.894975 2.708187 2.100930 1.009381 2.135474 3.174807 3.131085 0.000000 4.716148 5.463058 4.952181 3.308852 2.167793 1.085410 2.219187 3.265424 2.563272 0.000000 4.716229 4.951875 5.462567 3.308845 3.265421 2.219197 1.085408 2.167796 4.218715 2.760735 0.000000 2.874051 2.707134 3.894191 2.100938 3.131095 3.174802 2.135466 1.009380 4.066755 4.218704 2.563238 0.000000 1.650000 2.326564 2.326564 2.575406 3.473423 4.558887 4.559731 3.475163 3.633807 5.469711 5.471130 3.636976 0.000000 2.259053 3.159802 2.443341 3.099442 3.623052 4.816893 5.102840 4.200146 3.485471 5.585747 6.080340 4.544034 1.103027 0.000000 2.263642 2.890249 3.157066 2.585478 3.416665 4.242008 4.107154 3.143454 3.758810 5.140073 4.912214 3.279428 1.103669 1.793242 0.000000 2.553204 2.611297 3.140830 3.759535 4.836764 5.893310 5.709143 4.471347 5.022179 6.856842 6.532181 4.338116 1.467436 2.115156 2.125250 0.000000 3.115853 2.843194 3.912919 4.149297 5.362735 6.255471 5.835224 4.546552 5.716525 7.271847 6.522538 4.177662 2.235396 3.084882 2.496679 1.092574 0.000000 3.432228 3.435418 3.580802 4.835822 5.813314 7.003957 6.953045 5.715184 5.808594 7.924754 7.833007 5.622321 2.577570 2.734986 3.437269 1.445086 2.138277 0.000000 3.550641 3.888359 3.268592 4.925764 5.625329 6.934418 7.156612 6.052076 5.374001 7.737823 8.138964 6.185628 2.842302 2.466095 3.837476 2.399164 3.370880 1.430000 0.000000 3.042120 3.389651 2.483482 4.428995 5.075688 6.422722 6.708362 5.633162 4.780027 7.211457 7.722358 5.838505 2.856939 2.536832 3.947049 2.727788 3.708346 2.051796 1.070000 0.000000 3.633028 4.234992 3.414861 4.811758 5.341023 6.622556 6.948902 5.964556 5.022573 7.350969 7.940158 6.204672 2.624963 1.911271 3.469439 2.564378 3.603639 2.051796 1.070000 1.747303 0.000000 4.577254 4.835292 4.193665 5.970109 6.633225 7.961683 8.214371 7.106723 6.316104 8.738073 9.201553 7.220921 3.901526 3.474873 4.868854 3.310631 4.170893 2.051796 1.070000 1.747303 1.747303 0.000000 C6H12BN2O(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 0 126.88799999999999 AuxInfo=1/0/N:19,13,6,7,16,4,1,5,8,18/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nB4HHC3NC3C3NHHHHCHHC3HOCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;s13;s13;s13;s16;s16;s18;s19;s19;s19;/rC:-.2311,.0407,.6922;-.4416,-.8372,1.4521;-.5211,1.0703,1.1904;1.2274,.0521,.3316;2.0174,1.1276,-.0233;3.3145,.7404,-.2846;3.3712,-.6027,-.0982;2.1077,-1.0102,.2735;1.6555,2.0685,-.0746;4.0889,1.4413,-.5798;4.2043,-1.2909,-.2005;1.8255,-1.9561,.4841;-1.133,-.1839,-.6712;-1.4395,.8026,-1.0578;-.512,-.6855,-1.4333;-2.319,-.9887,-.3565;-2.2689,-2.0799,-.3368;-3.5772,-.447,.1038;-3.6045,.9827,.1093;-2.9706,1.3486,.8898;-3.2571,1.3497,-.8339;-4.6063,1.3197,.276; 4.2264348 0.5256654 0.4902239 -19.23767 -14.53181 -14.53173 -10.38067 -10.36775 -10.36710 -10.30413 -10.29181 -10.24650 -6.74634 -1.15529 -1.08178 -1.02453 -0.88725 -0.80527 -0.77869 -0.75675 -0.73818 -0.68979 -0.62832 -0.60809 -0.57220 -0.56594 -0.56348 -0.55584 -0.54910 -0.51906 -0.50117 -0.46041 -0.43363 -0.42866 -0.41800 -0.38835 -0.37128 -0.36386 -0.33421 -0.32184 -0.17801 0.06181 0.07687 0.10835 0.14643 0.15824 0.17320 0.18129 0.19808 0.21182 0.21969 0.23383 0.24318 0.24793 0.25599 0.26029 0.27438 0.29660 0.31005 0.34136 0.35834 0.39251 0.39474 0.40582 0.43041 0.43433 0.44854 0.45800 0.50064 0.51797 0.53428 0.53659 0.54519 0.56345 0.57000 0.59534 0.60859 0.61216 0.61636 0.62797 0.65934 0.69374 0.70322 0.70982 0.72110 0.74799 0.76391 0.76695 0.78570 0.79100 0.79170 0.80325 0.81509 0.82217 0.82978 0.84436 0.85944 0.86788 0.87288 0.90601 0.90962 0.94815 0.95466 0.98646 1.01239 1.03269 1.08073 1.10296 1.12763 1.14768 1.17810 1.21641 1.23588 1.24838 1.27886 1.29984 1.31962 1.35362 1.35868 1.37257 1.41566 1.43145 1.49732 1.50283 1.54945 1.55827 1.59528 1.62141 1.65776 1.66243 1.68328 1.68434 1.71018 1.77182 1.78447 1.78754 1.81505 1.81976 1.84937 1.87078 1.87972 1.88923 1.89463 1.90444 1.94007 1.94552 1.96105 1.98248 1.98695 1.99917 2.01712 2.03124 2.04922 2.06178 2.08876 2.09670 2.11291 2.12373 2.16825 2.19772 2.19973 2.21308 2.23019 2.29213 2.31107 2.32677 2.36058 2.39727 2.41136 2.43643 2.44151 2.48768 2.54112 2.55608 2.56383 2.61296 2.63817 2.69248 2.72681 2.75253 2.77329 2.78324 2.82418 2.85422 2.86183 2.90485 2.92044 2.93227 2.93759 2.96472 2.99485 3.01732 3.05949 3.11223 3.13130 3.16085 3.16519 3.24118 3.41503 3.44416 3.58256 3.59622 3.68682 -19.23437 -14.53154 -14.53150 -10.38040 -10.36773 -10.36709 -10.30426 -10.28032 -10.24730 -6.74502 -1.15483 -1.07240 -1.02392 -0.88681 -0.79185 -0.77736 -0.75464 -0.73800 -0.68758 -0.61260 -0.60778 -0.57048 -0.56364 -0.56240 -0.55571 -0.54406 -0.51079 -0.49516 -0.45761 -0.43163 -0.42369 -0.40543 -0.38006 -0.36466 -0.34667 -0.33017 -0.31374 0.05841 0.07735 0.10821 0.11614 0.14666 0.15919 0.17343 0.18121 0.20061 0.21693 0.22328 0.23465 0.24443 0.24862 0.25709 0.26339 0.27636 0.29992 0.31269 0.34235 0.36814 0.39439 0.39738 0.40609 0.43188 0.43606 0.45184 0.45938 0.50779 0.51869 0.53497 0.53718 0.54611 0.56636 0.57313 0.59810 0.61136 0.61639 0.62456 0.63416 0.67302 0.69948 0.70882 0.71679 0.72554 0.75133 0.76759 0.77207 0.78642 0.79133 0.79640 0.80750 0.81621 0.82300 0.83022 0.84665 0.86434 0.86839 0.87518 0.90819 0.91098 0.95148 0.95605 0.98934 1.01439 1.03348 1.08231 1.10489 1.12925 1.15724 1.18033 1.21733 1.23729 1.24910 1.28136 1.30313 1.32323 1.35477 1.35902 1.38172 1.41707 1.43517 1.50335 1.50872 1.55084 1.55999 1.59718 1.63476 1.65935 1.66275 1.68450 1.68588 1.71350 1.77656 1.78524 1.78843 1.81742 1.82233 1.85129 1.87269 1.88173 1.89374 1.89764 1.90625 1.94365 1.94853 1.96557 1.99098 1.99944 2.00709 2.01988 2.03575 2.05033 2.06566 2.09267 2.09872 2.11874 2.13360 2.18110 2.20008 2.20281 2.21657 2.24437 2.30054 2.31534 2.32859 2.36238 2.40315 2.41216 2.43961 2.44200 2.49142 2.54232 2.55699 2.56483 2.61800 2.64495 2.69537 2.73186 2.75609 2.77452 2.78336 2.82576 2.85530 2.86351 2.90523 2.92118 2.93359 2.94906 2.96928 3.00352 3.02120 3.06369 3.11281 3.13271 3.16115 3.17244 3.25201 3.41565 3.45032 3.58361 3.60083 3.68697 2-A. 7.9572 1.3918 -1.6226 8.2394 -54.8307 -50.0248 -67.1466 -6.2915 -0.6560 -1.8632 2.5034 7.3092 -9.8126 -6.2915 -0.6560 -1.8632 86.2770 -0.6034 -5.1252 21.8515 22.9330 -6.7302 -0.9527 1.0129 -2.1216 -4.7246 -2329.8457 -266.9735 -169.3852 -104.2953 -43.3705 6.7109 -11.0129 -0.4654 -3.6314 -390.2072 -457.9428 -83.9540 -11.0102 -1.1569 -3.3316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.88799999999999 AuxInfo=1/0/N:19,13,6,7,16,4,1,5,8,18/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nB4HHC3NC3C3NHHHHCHHC3HOCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;s13;s13;s13;s16;s16;s18;s19;s19;s19;/rC:2.2921,-.6052,.3475;2.3892,-1.8333,.2928;2.8562,-.1175,-.6373;.7402,-.2628,.1446;-.0076,.6319,.8157;-1.3064,.6769,.3434;-1.3703,-.2312,-.6628;-.1095,-.7886,-.7574;.3778,1.182,1.5741;-2.0636,1.3355,.756;-2.1955,-.5234,-1.3041;.1843,-1.5083,-1.4061;2.8373,.0226,1.7694;2.7337,1.1294,1.7767;2.2206,-.3448,2.611;4.2472,-.3591,2.0853;4.4327,-1.3652,2.4762;5.2811,.0181,1.2797;5.2514,1.3157,.7606;4.4132,1.4626,.0575;5.178,2.073,1.5639;6.1939,1.4713,.2179; 0.000000 1.233154 0.000000 1.235205 2.006739 0.000000 1.602202 2.282057 2.260514 0.000000 2.653021 3.477873 3.297556 1.345394 0.000000 3.820121 4.467811 4.349655 2.260744 1.382773 0.000000 3.817583 4.196877 4.228039 2.259838 2.188124 1.356837 0.000000 2.650013 2.904846 3.043043 1.346147 2.122049 2.189034 1.381719 0.000000 2.891996 3.844488 3.566710 2.064553 1.013049 2.146241 3.171211 3.091428 0.000000 4.785979 5.484839 5.315663 3.284725 2.173861 1.085077 2.224460 3.258934 2.579338 0.000000 4.782562 5.028407 5.111565 3.283968 3.258093 2.223792 1.085159 2.172595 4.220672 2.777972 0.000000 2.886838 2.802426 3.108744 2.065195 3.090960 3.171425 2.144829 1.012484 4.019598 4.220795 2.577506 0.000000 1.647140 2.413597 2.410831 2.668188 3.061708 4.430774 4.866561 3.965666 2.726106 5.173882 5.922217 4.412008 0.000000 2.290477 3.331377 2.719728 2.928509 2.947161 4.310668 4.964382 4.264329 2.365246 4.909019 6.043159 4.856670 1.111642 0.000000 2.279530 2.760116 3.317633 2.877722 3.023522 4.315744 4.860537 4.119783 2.608109 4.961686 5.904320 4.651604 1.106091 1.769836 0.000000 2.627356 2.973011 3.066940 4.009381 4.549445 5.911893 6.254989 5.219879 4.196315 6.668200 7.281700 5.478907 1.494468 2.145073 2.093718 0.000000 3.113058 3.026938 3.706235 4.504072 5.144158 6.454227 6.694347 5.605447 4.872899 7.242591 7.676710 5.756918 2.229590 3.098207 2.439894 1.095229 0.000000 3.192412 3.572775 3.094162 4.689107 5.344398 6.686275 6.933735 5.818928 5.048201 7.480275 7.928963 5.959977 2.492426 2.823313 3.357163 1.363881 2.016120 0.000000 3.552161 4.281048 3.121773 4.818990 5.303556 6.602047 6.947358 5.955865 4.942881 7.315017 7.943626 6.192376 2.918569 2.721379 3.920064 2.359736 3.286498 1.397978 0.000000 2.976385 3.874919 2.324645 4.059073 4.561620 5.780392 6.069317 5.117360 4.320132 6.515584 7.033694 5.371446 2.736399 2.426368 3.820239 2.730973 3.721171 2.081790 1.103842 0.000000 4.120745 4.965116 3.877434 5.211980 5.433831 6.744321 7.290207 6.444780 4.882197 7.323695 8.326722 6.825236 3.118576 2.628703 3.960817 2.655824 3.634471 2.077096 1.106448 1.796285 0.000000 4.421848 5.040045 3.794269 5.723320 6.286571 7.543334 7.803303 6.766998 5.979208 8.276149 8.756559 6.901551 3.971577 3.810503 4.981218 3.260002 4.030877 2.018124 1.098694 1.787955 1.790559 0.000000 C6H12BN2O(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 0 126.88799999999999 AuxInfo=1/0/N:19,13,6,7,16,4,1,5,8,18/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nB4HHC3NC3C3NHHHHCHHC3HOCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;s13;s13;s13;s16;s16;s18;s19;s19;s19;/rC:-.2682,-.7698,-.2028;-.2664,-1.7283,-.9786;-.5939,-1.1678,.9202;1.2581,-.3072,-.0491;1.7493,.9453,-.0381;3.1196,.9607,.1463;3.4977,-.3382,.2514;2.3424,-1.0856,.1255;1.1479,1.7514,-.1594;3.7013,1.8759,.1832;4.4764,-.7831,.3986;2.2718,-2.0953,.151;-1.1978,.4842,-.7284;-1.1732,1.3246,-.0012;-.7928,.8903,-1.6742;-2.6132,.0966,-1.011;-2.825,-.4323,-1.9464;-3.4305,-.3709,-.0243;-3.3557,.2555,1.2232;-2.3778,.0964,1.7098;-3.5397,1.3436,1.1431;-4.1372,-.186,1.857; 3.8761629 0.5227226 0.5116018 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= 210 210 210 210 210 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 0.7556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B H H C N C C N H H H H C H H C H O C H H H 11 1 1 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 0.07049 0.00230 -0.00149 0.01141 0.00682 -0.00001 -0.00007 0.00325 -0.00021 0.00001 -0.00004 -0.00019 -0.04300 0.00595 0.00797 0.19370 -0.01338 0.06410 -0.00436 0.00178 0.00178 -0.00050 101.11314 10.27282 -6.67085 12.83134 2.20443 -0.01146 -0.07910 1.05013 -0.93789 0.05405 -0.19875 -0.86796 -48.34087 26.58074 35.62053 217.75242 -59.80850 -38.85745 -4.90511 7.96651 7.96162 -2.22206 36.07968 3.66560 -2.38033 4.57854 0.78660 -0.00409 -0.02822 0.37471 -0.33466 0.01929 -0.07092 -0.30971 -17.24922 9.48467 12.71029 77.69948 -21.34116 -13.86531 -1.75026 2.84265 2.84090 -0.79289 33.72771 3.42664 -2.22516 4.28007 0.73532 -0.00382 -0.02638 0.35029 -0.31285 0.01803 -0.06629 -0.28952 -16.12478 8.86638 11.88173 72.63439 -19.94997 -12.96145 -1.63617 2.65734 2.65571 -0.74120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.007395 0.001916 -0.001241 -0.011349 -0.014846 0.000837 0.000560 -0.009783 -0.000217 0.000917 0.001214 0.001545 0.008173 -0.003068 0.011525 -0.362660 -0.061423 -0.278139 -0.003231 -0.005072 -0.005189 -0.000010 -0.016639 -0.007977 0.002703 -0.013920 -0.016554 -0.001144 -0.002192 -0.013799 0.001835 -0.000315 -0.000554 0.000469 -0.005361 0.009093 -0.008277 -0.522400 0.072016 -0.287432 0.012108 0.008338 0.011573 0.003858 0.009244 0.006062 -0.001462 0.025269 0.031400 0.000307 0.001632 0.023582 -0.001618 -0.000602 -0.000660 -0.002014 -0.002812 -0.006025 -0.003248 0.885060 -0.010594 0.565571 -0.008878 -0.003266 -0.006383 -0.003848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.016812 0.001496 0.003322 -0.002737 0.001594 0.000404 -0.000047 0.001431 0.000744 0.000691 -0.000484 -0.000738 0.014115 0.009682 0.003231 0.001450 -0.006707 0.008681 -0.007066 -0.002245 -0.005227 -0.006644 0.030969 0.009281 0.003007 -0.021176 0.002687 -0.001387 0.000214 0.008604 0.000423 -0.000296 -0.000105 0.000827 0.005133 -0.003633 -0.009404 0.500940 0.020580 0.295417 -0.002281 -0.001397 0.000737 -0.001211 0.013312 -0.004122 0.007449 0.007024 0.000103 0.000700 0.000611 0.009375 -0.000846 -0.000067 0.000072 -0.000441 -0.000651 -0.005352 -0.002452 -0.005172 -0.000711 0.004181 0.002941 0.006569 -0.003154 0.001754 -0.6192 0.739 0.2654 -0.411 -0.5929 0.6925 0.6691 0.3197 0.6709 -0.0259 -0.0205 0.0465 -4.442 -3.516 7.958 -1.585 -1.254 2.839 -1.482 -1.173 2.654 1 B 11 -0.4006 0.8149 0.4189 0.688 0.5695 -0.4498 0.6051 -0.108 0.7888 -0.0108 -0.0029 0.0137 -5.779 -1.555 7.334 -2.062 -0.555 2.617 -1.928 -0.519 2.446 2 H 1 -0.0836 -0.583 0.8082 0.9268 -0.3435 -0.1519 0.3662 0.7363 0.569 -0.0071 -0.003 0.0101 -3.813 -1.582 5.395 -1.36 -0.565 1.925 -1.272 -0.528 1.8 3 H 1 0.9032 -0.0702 0.4234 0.1262 0.9864 -0.1056 -0.4103 0.1488 0.8997 -0.0211 -0.015 0.0361 -2.827 -2.016 4.842 -1.009 -0.719 1.728 -0.943 -0.672 1.615 4 C 13 -0.5285 0.8485 0.0272 0.8469 0.5292 -0.0513 0.0579 0.004 0.9983 -0.0175 -0.014 0.0316 -0.677 -0.54 1.217 -0.241 -0.193 0.434 -0.226 -0.18 0.406 5 N 14 -0.3842 0.7712 -0.5076 0.5222 0.6349 0.5694 0.7614 -0.0463 -0.6466 -0.0018 -2.0E-4 0.002 -0.242 -0.025 0.267 -0.087 -0.009 0.095 -0.081 -0.008 0.089 6 C 13 0.028 0.9874 -0.1555 0.9854 -0.0534 -0.1618 0.168 0.1486 0.9745 -0.0023 5.0E-4 0.0018 -0.307 0.071 0.236 -0.11 0.025 0.084 -0.102 0.024 0.079 7 C 13 0.1296 0.9583 -0.2545 0.9656 -0.1804 -0.1874 0.2255 0.2215 0.9487 -0.0161 -0.0117 0.0278 -0.621 -0.452 1.073 -0.222 -0.161 0.383 -0.207 -0.151 0.358 8 N 14 -0.3232 0.2625 0.9092 0.9099 -0.1778 0.3747 0.26 0.9484 -0.1814 -0.002 -2.0E-4 0.0022 -1.074 -0.101 1.174 -0.383 -0.036 0.419 -0.358 -0.034 0.392 9 H 1 0.367 -0.5297 0.7647 -0.2224 0.7482 0.625 0.9033 0.3994 -0.1568 -7.0E-4 -6.0E-4 0.0013 -0.372 -0.308 0.68 -0.133 -0.11 0.243 -0.124 -0.103 0.227 10 H 1 0.1476 0.7328 -0.6643 0.2087 0.6334 0.7451 0.9668 -0.2486 -0.0595 -7.0E-4 -6.0E-4 0.0013 -0.382 -0.335 0.718 -0.136 -0.12 0.256 -0.128 -0.112 0.239 11 H 1 -0.1929 0.107 0.9754 0.4565 0.8897 -0.0073 0.8686 -0.4438 0.2205 -0.0022 1.0E-4 0.0021 -1.188 0.05 1.137 -0.424 0.018 0.406 -0.396 0.017 0.379 12 H 1 -0.5412 0.7974 0.267 -0.0188 -0.3289 0.9442 0.8407 0.5059 0.193 -0.0152 -0.0027 0.0178 -2.034 -0.361 2.395 -0.726 -0.129 0.854 -0.679 -0.12 0.799 13 C 13 0.809 -0.2841 0.5146 -0.3522 0.4665 0.8113 0.4706 0.8376 -0.2773 -0.0088 -0.0075 0.0163 -4.685 -4.015 8.7 -1.672 -1.433 3.104 -1.563 -1.339 2.902 14 H 1 0.0792 0.8757 0.4764 0.457 -0.4566 0.7633 0.8859 0.1573 -0.4363 -0.0093 -0.0074 0.0167 -4.972 -3.954 8.926 -1.774 -1.411 3.185 -1.659 -1.319 2.977 15 H 1 0.9281 -0.1782 -0.327 0.169 0.984 -0.0565 0.3319 -0.0028 0.9433 -0.5394 -0.5219 1.0613 -72.389 -70.028 142.416 -25.83 -24.988 50.818 -24.146 -23.359 47.505 16 C 13 0.9424 0.0432 -0.3317 0.3302 0.0382 0.9431 -0.0534 0.9983 -0.0218 -0.069 -0.0034 0.0724 -36.801 -1.823 38.624 -13.131 -0.651 13.782 -12.275 -0.608 12.884 17 H 1 0.9506 -0.0829 -0.2992 0.077 0.9965 -0.0316 0.3008 0.007 0.9537 -0.3719 -0.2869 0.6588 26.909 20.759 -47.668 9.602 7.407 -17.009 8.976 6.925 -15.9 18 O 17 0.303 -0.0303 0.9525 0.8797 0.3933 -0.2673 -0.3665 0.9189 0.1458 -0.0097 -0.0057 0.0154 -1.301 -0.764 2.066 -0.464 -0.273 0.737 -0.434 -0.255 0.689 19 C 13 0.361 -0.3339 0.8707 0.9197 0.282 -0.2732 -0.1543 0.8994 0.4089 -0.0064 -0.0053 0.0117 -3.396 -2.852 6.248 -1.212 -1.018 2.229 -1.133 -0.951 2.084 20 H 1 0.4044 0.2627 0.876 0.8737 0.1723 -0.455 -0.2705 0.9494 -0.1599 -0.007 -0.0066 0.0136 -3.729 -3.524 7.253 -1.331 -1.257 2.588 -1.244 -1.175 2.419 21 H 1 3.13061808e+00 5.47569147e-01 -6.38365985e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 1 1 6 7 6 6 7 1 1 1 1 6 1 1 6 1 8 6 1 1 1 0.026899135 0.001631254 0.009901575 0.003105134 -0.019743761 -0.011306338 0.005590626 0.019338305 -0.012233549 -0.071789230 0.001810805 -0.008340704 0.013064479 -0.027279535 0.001977345 -0.001668284 0.000300875 0.000851649 -0.001583545 -0.000077258 0.000760586 0.013921231 0.027363248 0.001761250 0.002388671 0.001363963 -0.001015880 -0.000084854 -0.000058546 -0.000059163 -0.000029204 0.000027237 -0.000093517 0.002625412 -0.001584657 -0.001068586 0.002583898 0.004856578 -0.000742658 -0.007618472 -0.002125267 0.003631358 0.004469103 -0.000894965 0.004892608 0.043262569 0.010324768 0.009738157 0.008108303 0.001415096 -0.003509978 -0.044867219 -0.003313812 0.003723959 -0.001802683 -0.038691507 0.004363490 -0.009415409 0.008441342 -0.019712549 -0.007602953 0.014891869 0.015102999 0.020443292 0.002003969 0.001377946 0.071789230 0.015746534 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7552 0.7546 0.7542 0.7541 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7541 0.7539 0.7538 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 open 1 1 1 -444.902755106860 -444.902758057352 -0.000002950492 -444.902758280688 -0.000000223336 -444.902758289239 -0.000000008551 -444.902758291061 -0.000000001822 -444.902758291266 -0.000000000205 -444.902758291312 -0.000000000045 -444.902758291320 -0.000000000008 -444.902758291321 -0.000000000002 -444.902758291 9 0.7537 4.401793126407e+02 -2.032480321359e+03 6.477339099902e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770370 LenY= 1572725829 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. 0.7537 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B H H C N C C N H H H H C H H C H O C H H H 11 1 1 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 0.05272 -0.00044 -0.00089 0.01025 -0.00058 -0.00012 0.00078 0.00834 -0.00002 -0.00001 0.00004 -0.00001 -0.02381 0.00916 0.00189 0.27237 -0.00777 0.05718 0.00460 0.00205 0.00268 -0.00040 75.62511 -1.95215 -3.99635 11.52204 -0.18583 -0.13786 0.87542 2.69530 -0.11030 -0.02416 0.16924 -0.05581 -26.76756 40.93090 8.42715 306.19522 -34.72485 -34.66419 5.16863 9.18014 11.99845 -1.80756 26.98492 -0.69657 -1.42600 4.11135 -0.06631 -0.04919 0.31237 0.96175 -0.03936 -0.00862 0.06039 -0.01992 -9.55133 14.60516 3.00702 109.25807 -12.39069 -12.36904 1.84430 3.27570 4.28135 -0.64498 25.22582 -0.65117 -1.33304 3.84334 -0.06199 -0.04599 0.29201 0.89906 -0.03679 -0.00806 0.05645 -0.01862 -8.92870 13.65308 2.81099 102.13573 -11.58296 -11.56273 1.72407 3.06217 4.00225 -0.60294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.003002 0.001669 0.000143 0.008590 0.001476 0.001362 0.001577 0.004588 0.002743 0.000880 0.000881 0.001114 0.045905 0.004242 0.014202 -0.204745 -0.044071 -0.155139 -0.010151 -0.005091 -0.006500 -0.003126 0.010665 0.004053 -0.002266 -0.002482 -0.001696 -0.000511 -0.000639 -0.002572 -0.000652 -0.000365 -0.000418 0.000140 -0.021350 -0.002450 -0.007145 0.654860 0.007407 0.381317 -0.012427 -0.005651 -0.002802 -0.004889 -0.013668 -0.005722 0.002123 -0.006108 0.000220 -0.000851 -0.000938 -0.002016 -0.002091 -0.000515 -0.000463 -0.001253 -0.024555 -0.001792 -0.007057 -0.450115 0.036664 -0.226179 0.022578 0.010742 0.009302 0.008015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.026587 -0.006669 -0.003078 0.004742 0.001086 0.000486 0.000698 -0.003427 0.002047 0.000417 -0.000181 -0.001405 -0.020552 0.009526 0.006940 -0.576077 -0.009599 -0.388275 0.002931 0.000399 -0.002162 -0.000222 0.014194 -0.000009 0.003942 -0.004045 0.000475 0.000281 -0.000242 -0.003458 0.001001 0.000218 0.000210 0.000431 0.026922 0.010661 -0.008821 0.110379 0.028636 0.153386 -0.001434 0.003555 -0.005417 -0.005834 -0.016765 0.002190 -0.005873 -0.001865 0.002100 -0.000043 -0.000503 0.001135 0.000260 0.000049 -0.000074 -0.000034 -0.006996 0.007558 -0.003900 -0.198209 0.042361 -0.262257 0.002491 0.000085 0.008271 -0.000658 -0.1616 0.3406 0.9262 0.777 0.6225 -0.0933 -0.6084 0.7046 -0.3653 -0.0223 -0.02 0.0423 -3.82 -3.425 7.245 -1.363 -1.222 2.585 -1.274 -1.143 2.417 1 B 11 -0.2918 -0.3639 0.8846 0.7201 0.5251 0.4536 -0.6296 0.7693 0.1088 -0.0066 -0.0032 0.0098 -3.532 -1.707 5.239 -1.26 -0.609 1.87 -1.178 -0.569 1.748 2 H 1 0.0621 0.8338 0.5485 0.869 0.2251 -0.4406 0.4908 -0.5041 0.7106 -0.0064 -0.0027 0.009 -3.393 -1.415 4.808 -1.211 -0.505 1.716 -1.132 -0.472 1.604 3 H 1 0.1897 0.1877 0.9637 -0.3749 0.921 -0.1056 0.9075 0.3413 -0.2451 -0.0073 -0.0042 0.0115 -0.975 -0.563 1.539 -0.348 -0.201 0.549 -0.325 -0.188 0.513 4 C 13 -0.1471 0.8482 -0.5088 0.6971 -0.276 -0.6617 0.7017 0.452 0.5507 -0.0031 6.0E-4 0.0025 -0.121 0.023 0.098 -0.043 0.008 0.035 -0.04 0.008 0.033 5 N 14 -0.1815 0.3137 0.932 -0.1796 0.9212 -0.3451 0.9669 0.23 0.1108 -9.0E-4 -6.0E-4 0.0015 -0.123 -0.079 0.203 -0.044 -0.028 0.072 -0.041 -0.026 0.068 6 C 13 -0.0909 0.6425 0.7609 -0.3122 0.7072 -0.6344 0.9457 0.2952 -0.1363 -0.0013 -5.0E-4 0.0018 -0.179 -0.067 0.246 -0.064 -0.024 0.088 -0.06 -0.022 0.082 7 C 13 0.4582 0.8295 0.3195 0.1907 -0.4428 0.8761 0.8682 -0.3405 -0.361 -0.004 -0.0033 0.0074 -0.155 -0.129 0.284 -0.055 -0.046 0.101 -0.052 -0.043 0.095 8 N 14 -0.2559 0.1663 0.9523 -0.3663 0.895 -0.2548 0.8946 0.414 0.1681 -0.0023 -0.0016 0.0039 -1.235 -0.834 2.069 -0.441 -0.298 0.738 -0.412 -0.278 0.69 9 H 1 -0.2058 0.2072 0.9564 -0.2446 0.9354 -0.2553 0.9475 0.2865 0.1418 -6.0E-4 -5.0E-4 0.001 -0.294 -0.26 0.554 -0.105 -0.093 0.198 -0.098 -0.087 0.185 10 H 1 -0.0652 0.4993 0.864 0.1967 0.8553 -0.4794 0.9783 -0.1388 0.154 -5.0E-4 -4.0E-4 9.0E-4 -0.279 -0.223 0.501 -0.099 -0.08 0.179 -0.093 -0.074 0.167 11 H 1 -0.3039 -0.2595 0.9167 0.4943 0.7797 0.3845 0.8145 -0.5699 0.1087 -0.0014 -8.0E-4 0.0022 -0.74 -0.41 1.149 -0.264 -0.146 0.41 -0.247 -0.137 0.383 12 H 1 -0.3192 0.0057 0.9477 0.244 0.9668 0.0764 0.9157 -0.2556 0.3099 -0.0337 -0.0271 0.0608 -4.517 -3.635 8.153 -1.612 -1.297 2.909 -1.507 -1.213 2.719 13 C 13 -0.4304 -0.3083 0.8484 -0.5794 0.815 0.0023 0.6922 0.4905 0.5294 -0.0099 -0.0092 0.0191 -5.308 -4.909 10.217 -1.894 -1.752 3.646 -1.77 -1.637 3.408 14 H 1 0.1267 0.5693 0.8123 -0.4206 0.7725 -0.4758 0.8984 0.2814 -0.3373 -0.0112 -0.0085 0.0197 -5.958 -4.547 10.505 -2.126 -1.622 3.748 -1.987 -1.517 3.504 15 H 1 0.7782 0.2927 -0.5556 0.4445 0.3684 0.8165 -0.4437 0.8824 -0.1566 -0.5003 -0.4795 0.9797 -67.132 -64.339 131.471 -23.954 -22.958 46.912 -22.393 -21.461 43.854 16 C 13 0.8419 0.3618 -0.4004 -0.5145 0.7621 -0.3932 0.1629 0.537 0.8277 -0.0618 -0.008 0.0698 -32.982 -4.252 37.234 -11.769 -1.517 13.286 -11.002 -1.418 12.42 17 H 1 0.8806 0.3443 -0.3256 0.1642 0.4228 0.8912 -0.4445 0.8383 -0.3158 -0.3637 -0.3223 0.686 26.315 23.323 -49.639 9.39 8.322 -17.712 8.778 7.78 -16.558 18 O 17 -0.5609 0.8243 -0.0768 0.827 0.5621 -0.007 -0.0374 0.0674 0.997 -0.0147 -0.0081 0.0228 -1.966 -1.093 3.06 -0.702 -0.39 1.092 -0.656 -0.365 1.021 19 C 13 0.7771 -0.6085 -0.1606 0.5934 0.7935 -0.1351 0.2097 0.0097 0.9777 -0.0061 -0.0054 0.0115 -3.275 -2.864 6.139 -1.169 -1.022 2.19 -1.092 -0.955 2.048 20 H 1 0.8974 -0.222 0.3812 0.3562 0.8744 -0.3294 -0.2603 0.4314 0.8638 -0.0083 -0.0068 0.0151 -4.411 -3.627 8.038 -1.574 -1.294 2.868 -1.471 -1.21 2.681 21 H 1 PT13152.800S 2024-09-19T19:39:55.000 -19.24034 -14.53522 -14.53392 -10.38099 -10.37206 -10.37107 -10.31474 -10.29303 -10.24514 -6.76902 -1.16954 -1.11362 -1.03005 -0.89410 -0.80777 -0.78159 -0.75769 -0.74418 -0.68844 -0.63027 -0.61162 -0.57906 -0.56976 -0.56358 -0.55996 -0.54985 -0.52451 -0.50418 -0.44965 -0.43738 -0.43439 -0.41535 -0.38130 -0.37522 -0.36392 -0.34015 -0.31639 -0.19459 0.07093 0.07299 0.10867 0.13937 0.15820 0.16757 0.18224 0.19891 0.22010 0.23195 0.23762 0.24718 0.24910 0.26190 0.26424 0.27142 0.28693 0.30098 0.32134 0.33450 0.36984 0.39411 0.40554 0.41769 0.43841 0.45829 0.47321 0.51204 0.51851 0.53365 0.54188 0.54569 0.55834 0.56846 0.58866 0.59457 0.61289 0.61889 0.62341 0.67999 0.69536 0.69788 0.70885 0.72947 0.74165 0.75505 0.75885 0.76937 0.77669 0.78639 0.79299 0.79603 0.80284 0.81749 0.82431 0.84461 0.86209 0.87474 0.88529 0.89888 0.91288 0.92363 0.99544 1.01853 1.04821 1.06221 1.09654 1.11655 1.14570 1.20153 1.21046 1.22026 1.24602 1.25105 1.27120 1.33280 1.34892 1.35772 1.37784 1.39884 1.40833 1.44077 1.45838 1.53516 1.57285 1.59424 1.59840 1.62247 1.62721 1.64268 1.65440 1.68225 1.74672 1.76943 1.77745 1.80492 1.82500 1.83811 1.85125 1.86729 1.87898 1.88471 1.90286 1.91900 1.93230 1.96171 1.97428 1.98273 1.99293 2.00826 2.02408 2.03360 2.05148 2.08170 2.08708 2.08950 2.10157 2.11528 2.16707 2.19530 2.23391 2.24964 2.26118 2.27237 2.31596 2.33560 2.40125 2.41779 2.42386 2.44026 2.45038 2.49165 2.53301 2.54091 2.55086 2.60197 2.68017 2.71002 2.71956 2.75221 2.77689 2.77772 2.80647 2.82962 2.89021 2.91229 2.92191 2.92728 2.96027 2.98349 2.98978 3.01437 3.10778 3.15042 3.18321 3.21376 3.25262 3.39465 3.52945 3.59830 3.64697 3.69203 -19.23672 -14.53521 -14.53383 -10.38087 -10.37204 -10.37108 -10.31477 -10.28183 -10.24531 -6.76797 -1.16942 -1.10310 -1.02993 -0.89394 -0.79440 -0.78150 -0.75527 -0.74357 -0.68696 -0.61769 -0.61142 -0.57885 -0.56954 -0.56066 -0.55942 -0.54301 -0.51386 -0.49548 -0.44740 -0.43567 -0.42489 -0.40554 -0.37446 -0.36550 -0.35380 -0.33046 -0.31558 0.06982 0.07265 0.09628 0.10955 0.13959 0.15828 0.16806 0.18296 0.20069 0.22143 0.23229 0.23839 0.25070 0.25228 0.26263 0.26678 0.27368 0.28861 0.30206 0.32350 0.33802 0.37589 0.39912 0.40827 0.42077 0.44124 0.46312 0.47447 0.51521 0.51907 0.53382 0.54296 0.54974 0.56161 0.57369 0.59029 0.59946 0.61295 0.62775 0.64059 0.69221 0.69790 0.69994 0.71440 0.73163 0.74292 0.75668 0.76318 0.77107 0.77917 0.78738 0.79417 0.80125 0.80583 0.81835 0.82854 0.84652 0.86464 0.87573 0.88622 0.90163 0.91569 0.92741 0.99758 1.01956 1.04919 1.06381 1.09721 1.12036 1.15483 1.20340 1.21191 1.22204 1.24637 1.25200 1.27372 1.33690 1.34900 1.35792 1.38500 1.40667 1.41200 1.44322 1.46036 1.53567 1.57485 1.59669 1.60112 1.62425 1.62971 1.64399 1.65467 1.69183 1.75263 1.76977 1.77755 1.80829 1.82578 1.83951 1.85348 1.86927 1.88114 1.88630 1.90457 1.92899 1.94277 1.96360 1.97856 1.98450 1.99310 2.01401 2.02705 2.04691 2.05531 2.08627 2.08910 2.09624 2.10649 2.11662 2.17862 2.19548 2.24124 2.25685 2.26956 2.28699 2.31616 2.33882 2.40449 2.41838 2.42781 2.44189 2.45222 2.49362 2.53360 2.54624 2.55118 2.60748 2.68220 2.71514 2.72979 2.75308 2.77748 2.77883 2.80675 2.83064 2.89062 2.91706 2.92320 2.93026 2.96059 2.99149 2.99593 3.02301 3.10808 3.15439 3.18350 3.22491 3.26521 3.39501 3.53650 3.59851 3.65459 3.69209 2-A. 3.21890241e+00 8.41850558e-01 5.91325332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1816 2.1398 1.5030 8.5893 -53.4921 -55.5468 -63.4652 -3.8706 -2.6546 -0.1822 4.0092 1.9546 -5.9638 -3.8706 -2.6546 -0.1822 95.6100 7.1128 2.6867 29.9531 -1.7011 22.6483 -10.0259 0.6006 3.9857 -4.8636 -2254.9810 -246.3679 -241.3409 -37.2482 -32.4774 -7.5957 -4.6264 -10.1609 -0.0987 -390.9625 -439.5098 -94.0759 2.8899 -0.4252 4.9888 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -444.9027583 0.753692 0. 0.75001 3.96E-9 5.985E-6 2.0896728,-0.9026013,-1.1870715,2.8311624,1.2729161,3.8199069 C01 [X(C6H12B1N2O1)] -3.2052035 0.8042195 -0.7068325 0.000004621 0.000005961 -0.000014203 0.000002099 -0.000000245 0.000000349 -0.000003068 -0.000001547 0.000008062 0.000001837 -0.000023357 -0.000024333 -0.000004972 0.000004018 0.000006945 0.000005073 -0.000000983 -0.000004281 -0.000004642 -0.000001561 -0.000000801 0.000002510 0.000013635 0.000014108 -0.000003135 -0.000002096 -0.000000421 -0.000000915 -0.000001875 0.000000362 0.000000572 -0.000001164 -0.000001276 0.000002590 0.000000993 -0.000001450 0.000002405 0.000000556 0.000005175 -0.000002335 -0.000000555 0.000002241 0.000000053 -0.000001626 -0.000001982 -0.000005279 0.000002643 -0.000001563 0.000001654 0.000000274 0.000003227 0.000004702 -0.000003484 0.000000865 -0.000004009 0.000009914 -0.000001723 0.000000970 -0.000000082 0.000005087 0.000000599 -0.000000669 0.000002086 -0.000001329 0.000001249 0.000003529 126.88799999999999 AuxInfo=1/0/N:19,13,6,7,16,4,1,5,8,18/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nB4HHC3NC3C3NHHHHCHHC3HOCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;s13;s13;s13;s16;s16;s18;s19;s19;s19;/rC:2.2921,-.6052,.3475;2.3892,-1.8333,.2928;2.8562,-.1175,-.6373;.7402,-.2628,.1446;-.0076,.6319,.8157;-1.3064,.6769,.3434;-1.3703,-.2312,-.6628;-.1095,-.7886,-.7574;.3778,1.182,1.5741;-2.0636,1.3355,.756;-2.1955,-.5234,-1.3041;.1843,-1.5083,-1.4061;2.8373,.0226,1.7694;2.7337,1.1294,1.7767;2.2206,-.3448,2.611;4.2472,-.3591,2.0853;4.4327,-1.3652,2.4762;5.2811,.0181,1.2797;5.2514,1.3157,.7606;4.4132,1.4626,.0575;5.178,2.073,1.5639;6.1939,1.4713,.2179; Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 60 C1[X(C6H12BN2O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.88799999999999 AuxInfo=1/0/N:19,13,6,7,16,4,1,5,8,18/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nB4HHC3NC3C3NHHHHCHHC3HOCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;s13;s13;s13;s16;s16;s18;s19;s19;s19;/rC:2.2921,-.6052,.3475;2.3892,-1.8333,.2928;2.8562,-.1175,-.6373;.7402,-.2628,.1446;-.0076,.6319,.8157;-1.3064,.6769,.3434;-1.3703,-.2312,-.6628;-.1095,-.7886,-.7574;.3778,1.182,1.5741;-2.0636,1.3355,.756;-2.1955,-.5234,-1.3041;.1843,-1.5083,-1.4061;2.8373,.0226,1.7694;2.7337,1.1294,1.7767;2.2206,-.3448,2.611;4.2472,-.3591,2.0853;4.4327,-1.3652,2.4762;5.2811,.0181,1.2797;5.2514,1.3157,.7606;4.4132,1.4626,.0575;5.178,2.073,1.5639;6.1939,1.4713,.2179; 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 11 1 1 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "72_OMe_p.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 1 1 1 1 4 4 5 5 6 6 7 7 8 13 13 13 16 16 18 19 19 19 2 3 4 13 5 8 6 9 7 10 8 11 12 14 15 16 17 18 19 20 21 22 1.2332 1.2352 1.6022 1.6471 1.3454 1.3461 1.3828 1.013 1.3568 1.0851 1.3817 1.0852 1.0125 1.1116 1.1061 1.4945 1.0952 1.3639 1.398 1.1038 1.1064 1.0987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 1 1 1 14 14 15 13 13 17 16 18 18 18 20 20 21 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 13 13 13 16 16 16 18 19 19 19 19 19 19 3 4 13 4 13 13 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 14 15 16 15 16 16 17 18 18 19 20 21 22 21 22 22 108.7773 106.4663 113.0678 104.8908 112.7459 110.392 128.1207 127.7928 104.0751 111.9169 121.543 126.5394 106.0082 123.0421 130.9492 106.1304 130.8643 123.0046 111.8684 121.5867 126.5445 110.7506 110.2262 113.4159 105.8861 109.922 106.28 118.0251 121.312 109.6584 117.382 112.0981 111.539 107.258 108.7195 108.5385 108.5817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 13 13 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 10 6 6 11 11 1 1 14 14 15 15 13 17 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 16 16 18 18 18 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 16 16 16 16 16 16 18 18 19 19 19 5 8 5 8 5 8 14 15 16 14 15 16 14 15 16 6 9 6 9 7 12 7 12 7 10 7 10 8 11 8 11 4 12 4 12 17 18 17 18 17 18 19 19 20 21 22 137.1642 -44.261 -107.6271 70.9477 14.0869 -167.3384 179.9049 -63.2521 55.7689 55.9931 172.8361 -68.1429 -60.9517 55.8913 174.9123 178.5639 -1.7257 -0.275 179.4354 -178.5401 1.6909 0.304 -179.465 0.1475 179.9305 -179.5453 0.2377 0.0439 179.7594 -179.7152 0.0003 -0.2232 179.5319 -179.9666 -0.2115 -77.6882 62.6521 157.7267 -61.9331 43.5748 -176.0849 40.7596 -175.9858 -65.9234 56.2605 175.0339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00222 0.00404 0.00540 0.00860 0.00910 0.01010 0.01278 0.01857 0.02018 0.02131 0.03044 0.03228 0.03811 0.04146 0.04471 0.05584 0.05935 0.06680 0.08167 0.08671 0.08760 0.09803 0.10197 0.10533 0.10844 0.11333 0.12073 0.12319 0.13343 0.13898 0.16190 0.18597 0.18742 0.19465 0.20511 0.21193 0.22007 0.23080 0.23674 0.26550 0.28279 0.31390 0.31962 0.32688 0.33091 0.33627 0.34739 0.35831 0.36419 0.38433 0.38549 0.41539 0.42588 0.46131 0.46868 0.48304 0.48479 0.50038 0.60113 Angle between quadratic step and forces= 77.75 degrees. 1 2 0.00038083 0.00000009 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.33032 2.33420 3.02772 3.11264 2.54243 2.54385 2.61306 1.91439 2.56405 2.05050 2.61107 2.05065 1.91332 2.10070 2.09021 2.82413 2.06968 2.57736 2.64179 2.08596 2.09088 2.07623 1.89852 1.85819 1.97341 1.83069 1.96779 1.92670 2.23613 2.23041 1.81645 1.95332 2.12133 2.20853 1.85019 2.14749 2.28549 1.85233 2.28401 2.14684 1.95247 2.12209 2.20862 1.93296 1.92381 1.97948 1.84806 1.91850 1.85494 2.05993 2.11729 1.91390 2.04870 1.95648 1.94672 1.87201 1.89751 1.89435 1.89511 2.39397 -0.77250 -1.87845 1.23827 0.24586 -2.92061 3.13993 -1.10396 0.97335 0.97726 3.01656 -1.18932 -1.06381 0.97549 3.05280 3.11653 -0.03012 -0.00480 3.13174 -3.11611 0.02951 0.00531 -3.13226 0.00257 3.14038 -3.13366 0.00415 0.00077 3.13739 -3.13662 0.00000 -0.00390 3.13342 -3.14101 -0.00369 -1.35591 1.09348 2.75285 -1.08094 0.76052 -3.07326 0.71139 -3.07153 -1.15058 0.98193 3.05492 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00002 0.00007 0.00004 -0.00004 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00005 0.00006 -0.00001 0.00002 -0.00001 -0.00010 -0.00012 0.00014 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00004 0.00007 -0.00001 0.00000 -0.00002 0.00004 0.00003 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00060 0.00057 0.00069 0.00065 0.00063 0.00060 -0.00013 -0.00018 -0.00018 -0.00018 -0.00022 -0.00022 -0.00014 -0.00018 -0.00018 -0.00005 -0.00006 -0.00003 -0.00003 0.00004 0.00004 0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00041 -0.00027 -0.00045 -0.00031 -0.00043 -0.00029 0.00018 0.00032 0.00031 0.00032 0.00031 -0.00000 -0.00005 0.00002 0.00007 0.00004 -0.00004 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00005 0.00006 -0.00001 0.00002 -0.00001 -0.00010 -0.00012 0.00014 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00004 0.00007 -0.00001 0.00000 -0.00002 0.00004 0.00003 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00060 0.00057 0.00069 0.00065 0.00063 0.00060 -0.00013 -0.00018 -0.00018 -0.00018 -0.00022 -0.00022 -0.00014 -0.00018 -0.00018 -0.00005 -0.00006 -0.00003 -0.00003 0.00004 0.00004 0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00041 -0.00027 -0.00045 -0.00031 -0.00043 -0.00029 0.00018 0.00032 0.00031 0.00032 0.00031 2.33032 2.33415 3.02774 3.11271 2.54246 2.54381 2.61304 1.91438 2.56405 2.05050 2.61108 2.05065 1.91332 2.10071 2.09020 2.82412 2.06968 2.57736 2.64182 2.08594 2.09088 2.07622 1.89857 1.85824 1.97340 1.83071 1.96777 1.92661 2.23601 2.23054 1.81644 1.95332 2.12134 2.20852 1.85020 2.14748 2.28549 1.85231 2.28403 2.14684 1.95250 2.12207 2.20861 1.93295 1.92377 1.97955 1.84805 1.91850 1.85492 2.05997 2.11732 1.91392 2.04867 1.95647 1.94670 1.87199 1.89754 1.89437 1.89511 2.39457 -0.77193 -1.87776 1.23892 0.24649 -2.92001 3.13980 -1.10414 0.97317 0.97709 3.01634 -1.18954 -1.06394 0.97531 3.05261 3.11648 -0.03018 -0.00483 3.13171 -3.11607 0.02955 0.00532 -3.13225 0.00261 3.14037 -3.13362 0.00415 0.00074 3.13736 -3.13660 0.00002 -0.00389 3.13343 -3.14099 -0.00367 -1.35633 1.09321 2.75240 -1.08125 0.76010 -3.07355 0.71157 -3.07121 -1.15027 0.98225 3.05523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001260 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.776117e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 5 6 6 7 7 8 13 13 13 16 16 18 19 19 19 2 3 4 13 5 8 6 9 7 10 8 11 12 14 15 16 17 18 19 20 21 22 1.2332 1.2352 1.6022 1.6471 1.3454 1.3461 1.3828 1.013 1.3568 1.0851 1.3817 1.0852 1.0125 1.1116 1.1061 1.4945 1.0952 1.3639 1.398 1.1038 1.1064 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 1 1 1 14 14 15 13 13 17 16 18 18 18 20 20 21 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 13 13 13 16 16 16 18 19 19 19 19 19 19 3 4 13 4 13 13 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 14 15 16 15 16 16 17 18 18 19 20 21 22 21 22 22 108.7773 106.4663 113.0678 104.8908 112.7459 110.392 128.1207 127.7928 104.0751 111.9169 121.543 126.5394 106.0082 123.0421 130.9492 106.1304 130.8643 123.0046 111.8684 121.5867 126.5445 110.7506 110.2262 113.4159 105.8861 109.922 106.28 118.0251 121.312 109.6584 117.382 112.0981 111.539 107.258 108.7195 108.5385 108.5817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 10 6 6 11 11 1 1 14 14 15 15 13 17 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 16 16 18 18 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 16 16 16 16 16 16 18 18 19 19 5 8 5 8 5 8 14 15 16 14 15 16 14 15 16 6 9 6 9 7 12 7 12 7 10 7 10 8 11 8 11 4 12 4 12 17 18 17 18 17 18 19 19 20 21 137.1642 -44.261 -107.6271 70.9477 14.0869 -167.3384 179.9049 -63.2521 55.7689 55.9931 172.8361 -68.1429 -60.9517 55.8913 174.9123 178.5639 -1.7257 -0.275 179.4354 -178.5401 1.6909 0.304 -179.465 0.1475 179.9305 -179.5453 0.2377 0.0439 179.7594 -179.7152 0.0003 -0.2232 179.5319 -179.9666 -0.2115 -77.6882 62.6521 157.7267 -61.9331 43.5748 -176.0849 40.7596 -175.9858 -65.9234 56.2605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 200 A 200 334 210 38 37 499.6772733122 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 -0.0129328752 0.000000 1.233154 0.000000 1.235205 2.006739 0.000000 1.602202 2.282057 2.260514 0.000000 2.653021 3.477873 3.297556 1.345394 0.000000 3.820121 4.467811 4.349655 2.260744 1.382773 0.000000 3.817583 4.196877 4.228039 2.259838 2.188124 1.356837 0.000000 2.650013 2.904846 3.043043 1.346147 2.122049 2.189034 1.381719 0.000000 2.891996 3.844488 3.566710 2.064553 1.013049 2.146241 3.171211 3.091428 0.000000 4.785979 5.484839 5.315663 3.284725 2.173861 1.085077 2.224460 3.258934 2.579338 0.000000 4.782562 5.028407 5.111565 3.283968 3.258093 2.223792 1.085159 2.172595 4.220672 2.777972 0.000000 2.886838 2.802426 3.108744 2.065195 3.090960 3.171425 2.144829 1.012484 4.019598 4.220795 2.577506 0.000000 1.647140 2.413597 2.410831 2.668188 3.061708 4.430774 4.866561 3.965666 2.726106 5.173882 5.922217 4.412008 0.000000 2.290477 3.331377 2.719728 2.928509 2.947161 4.310668 4.964382 4.264329 2.365246 4.909019 6.043159 4.856670 1.111642 0.000000 2.279530 2.760116 3.317633 2.877722 3.023522 4.315744 4.860537 4.119783 2.608109 4.961686 5.904320 4.651604 1.106091 1.769836 0.000000 2.627356 2.973011 3.066940 4.009381 4.549445 5.911893 6.254989 5.219879 4.196315 6.668200 7.281700 5.478907 1.494468 2.145073 2.093718 0.000000 3.113058 3.026938 3.706235 4.504072 5.144158 6.454227 6.694347 5.605447 4.872899 7.242591 7.676710 5.756918 2.229590 3.098207 2.439894 1.095229 0.000000 3.192412 3.572775 3.094162 4.689107 5.344398 6.686275 6.933735 5.818928 5.048201 7.480275 7.928963 5.959977 2.492426 2.823313 3.357163 1.363881 2.016120 0.000000 3.552161 4.281048 3.121773 4.818990 5.303556 6.602047 6.947358 5.955865 4.942881 7.315017 7.943626 6.192376 2.918569 2.721379 3.920064 2.359736 3.286498 1.397978 0.000000 2.976385 3.874919 2.324645 4.059073 4.561620 5.780392 6.069317 5.117360 4.320132 6.515584 7.033694 5.371446 2.736399 2.426368 3.820239 2.730973 3.721171 2.081790 1.103842 0.000000 4.120745 4.965116 3.877434 5.211980 5.433831 6.744321 7.290207 6.444780 4.882197 7.323695 8.326722 6.825236 3.118576 2.628703 3.960817 2.655824 3.634471 2.077096 1.106448 1.796285 0.000000 4.421848 5.040045 3.794269 5.723320 6.286571 7.543334 7.803303 6.766998 5.979208 8.276149 8.756559 6.901551 3.971577 3.810503 4.981218 3.260002 4.030877 2.018124 1.098694 1.787955 1.790559 0.000000 C6H12BN2O(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 0 126.88799999999999 AuxInfo=1/0/N:19,13,6,7,16,4,1,5,8,18/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nB4HHC3NC3C3NHHHHCHHC3HOCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;s13;s13;s13;s16;s16;s18;s19;s19;s19;/rC:-.2682,-.7698,-.2028;-.2664,-1.7283,-.9786;-.5939,-1.1678,.9202;1.2581,-.3072,-.0491;1.7493,.9453,-.0381;3.1196,.9607,.1463;3.4977,-.3382,.2514;2.3424,-1.0856,.1255;1.1479,1.7514,-.1594;3.7013,1.8759,.1832;4.4764,-.7831,.3986;2.2718,-2.0953,.151;-1.1978,.4842,-.7284;-1.1732,1.3246,-.0012;-.7928,.8903,-1.6742;-2.6132,.0966,-1.011;-2.825,-.4323,-1.9464;-3.4305,-.3709,-.0243;-3.3557,.2555,1.2232;-2.3778,.0964,1.7098;-3.5397,1.3436,1.1431;-4.1372,-.186,1.857; 3.8761629 0.5227226 0.5116018 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -444.902758291321 -444.902758291 1 0.7537 4.401793124487e+02 -2.032480322443e+03 6.477339112664e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770370 LenY= 1572725829 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. 0.7537 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575271. 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= 20100 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= 1.77D-14 1.45D-09 XBig12= 9.06D+01 3.21D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.77D-14 1.45D-09 XBig12= 8.98D+00 3.83D-01. 66 vectors produced by pass 2 Test12= 1.77D-14 1.45D-09 XBig12= 1.43D-01 7.41D-02. 66 vectors produced by pass 3 Test12= 1.77D-14 1.45D-09 XBig12= 2.07D-03 6.11D-03. 66 vectors produced by pass 4 Test12= 1.77D-14 1.45D-09 XBig12= 2.46D-05 6.92D-04. 66 vectors produced by pass 5 Test12= 1.77D-14 1.45D-09 XBig12= 2.71D-07 5.18D-05. 66 vectors produced by pass 6 Test12= 1.77D-14 1.45D-09 XBig12= 2.79D-09 4.62D-06. 34 vectors produced by pass 7 Test12= 1.77D-14 1.45D-09 XBig12= 1.90D-11 3.86D-07. 4 vectors produced by pass 8 Test12= 1.77D-14 1.45D-09 XBig12= 1.51D-13 3.21D-08. 3 vectors produced by pass 9 Test12= 1.77D-14 1.45D-09 XBig12= 1.30D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 503 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.661 2.932 88.381 0.128 0.423 73.937 110.436 2.891 105.738 0.940 -0.103 82.531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B H H C N C C N H H H H C H H C H O C H H H 11 1 1 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 0.05272 -0.00044 -0.00089 0.01025 -0.00058 -0.00012 0.00078 0.00834 -0.00002 -0.00001 0.00004 -0.00001 -0.02381 0.00916 0.00189 0.27237 -0.00777 0.05718 0.00460 0.00205 0.00268 -0.00040 75.62510 -1.95212 -3.99632 11.52206 -0.18584 -0.13786 0.87544 2.69529 -0.11029 -0.02416 0.16924 -0.05581 -26.76760 40.93093 8.42716 306.19526 -34.72486 -34.66415 5.16864 9.18014 11.99845 -1.80756 26.98491 -0.69657 -1.42599 4.11136 -0.06631 -0.04919 0.31238 0.96175 -0.03936 -0.00862 0.06039 -0.01991 -9.55134 14.60517 3.00702 109.25808 -12.39069 -12.36903 1.84430 3.27570 4.28135 -0.64498 25.22582 -0.65116 -1.33303 3.84335 -0.06199 -0.04599 0.29201 0.89905 -0.03679 -0.00806 0.05645 -0.01861 -8.92871 13.65309 2.81100 102.13574 -11.58297 -11.56272 1.72407 3.06217 4.00225 -0.60294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.003002 0.001669 0.000143 0.008590 0.001476 0.001362 0.001577 0.004588 0.002743 0.000880 0.000881 0.001114 0.045905 0.004242 0.014202 -0.204745 -0.044071 -0.155139 -0.010151 -0.005091 -0.006500 -0.003126 0.010665 0.004053 -0.002266 -0.002482 -0.001696 -0.000511 -0.000639 -0.002572 -0.000652 -0.000365 -0.000418 0.000140 -0.021350 -0.002450 -0.007145 0.654860 0.007407 0.381317 -0.012427 -0.005651 -0.002802 -0.004889 -0.013668 -0.005722 0.002123 -0.006108 0.000220 -0.000851 -0.000938 -0.002016 -0.002091 -0.000515 -0.000463 -0.001253 -0.024555 -0.001792 -0.007057 -0.450115 0.036664 -0.226179 0.022578 0.010742 0.009302 0.008015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.026587 -0.006669 -0.003078 0.004742 0.001086 0.000486 0.000698 -0.003427 0.002048 0.000417 -0.000181 -0.001405 -0.020552 0.009526 0.006940 -0.576077 -0.009599 -0.388274 0.002931 0.000399 -0.002162 -0.000222 0.014194 -0.000009 0.003942 -0.004045 0.000475 0.000281 -0.000242 -0.003458 0.001001 0.000218 0.000210 0.000431 0.026922 0.010661 -0.008821 0.110379 0.028636 0.153386 -0.001434 0.003555 -0.005417 -0.005834 -0.016765 0.002190 -0.005873 -0.001865 0.002100 -0.000043 -0.000503 0.001135 0.000260 0.000049 -0.000074 -0.000034 -0.006996 0.007558 -0.003900 -0.198209 0.042361 -0.262257 0.002491 0.000085 0.008271 -0.000658 -0.1616 0.3406 0.9262 0.777 0.6225 -0.0933 -0.6084 0.7046 -0.3653 -0.0223 -0.02 0.0423 -3.82 -3.425 7.245 -1.363 -1.222 2.585 -1.274 -1.143 2.417 1 B 11 -0.2918 -0.3639 0.8846 0.7201 0.5251 0.4536 -0.6296 0.7693 0.1088 -0.0066 -0.0032 0.0098 -3.532 -1.707 5.239 -1.26 -0.609 1.87 -1.178 -0.569 1.748 2 H 1 0.0621 0.8338 0.5485 0.869 0.2251 -0.4406 0.4908 -0.5041 0.7106 -0.0064 -0.0027 0.009 -3.393 -1.415 4.808 -1.211 -0.505 1.716 -1.132 -0.472 1.604 3 H 1 0.1897 0.1877 0.9637 -0.3749 0.921 -0.1056 0.9075 0.3413 -0.2451 -0.0073 -0.0042 0.0115 -0.975 -0.563 1.539 -0.348 -0.201 0.549 -0.325 -0.188 0.513 4 C 13 -0.1471 0.8482 -0.5088 0.6971 -0.276 -0.6617 0.7017 0.452 0.5507 -0.0031 6.0E-4 0.0025 -0.121 0.023 0.098 -0.043 0.008 0.035 -0.04 0.008 0.033 5 N 14 -0.1815 0.3137 0.932 -0.1796 0.9212 -0.3451 0.9669 0.23 0.1108 -9.0E-4 -6.0E-4 0.0015 -0.123 -0.079 0.203 -0.044 -0.028 0.072 -0.041 -0.026 0.068 6 C 13 -0.0909 0.6425 0.7609 -0.3122 0.7071 -0.6344 0.9457 0.2952 -0.1363 -0.0013 -5.0E-4 0.0018 -0.179 -0.067 0.246 -0.064 -0.024 0.088 -0.06 -0.022 0.082 7 C 13 0.4582 0.8295 0.3195 0.1907 -0.4428 0.8761 0.8682 -0.3405 -0.361 -0.004 -0.0033 0.0074 -0.155 -0.129 0.284 -0.055 -0.046 0.101 -0.052 -0.043 0.095 8 N 14 -0.2559 0.1663 0.9523 -0.3663 0.895 -0.2548 0.8946 0.414 0.1681 -0.0023 -0.0016 0.0039 -1.235 -0.834 2.069 -0.441 -0.298 0.738 -0.412 -0.278 0.69 9 H 1 -0.2058 0.2072 0.9564 -0.2446 0.9354 -0.2553 0.9475 0.2865 0.1418 -6.0E-4 -5.0E-4 0.001 -0.294 -0.26 0.554 -0.105 -0.093 0.198 -0.098 -0.087 0.185 10 H 1 -0.0652 0.4993 0.864 0.1967 0.8553 -0.4794 0.9783 -0.1388 0.154 -5.0E-4 -4.0E-4 9.0E-4 -0.279 -0.223 0.501 -0.099 -0.08 0.179 -0.093 -0.074 0.167 11 H 1 -0.3039 -0.2595 0.9167 0.4943 0.7797 0.3845 0.8145 -0.5699 0.1087 -0.0014 -8.0E-4 0.0022 -0.74 -0.41 1.149 -0.264 -0.146 0.41 -0.247 -0.137 0.383 12 H 1 -0.3192 0.0057 0.9477 0.244 0.9668 0.0764 0.9157 -0.2556 0.3099 -0.0337 -0.0271 0.0608 -4.517 -3.635 8.153 -1.612 -1.297 2.909 -1.507 -1.213 2.719 13 C 13 -0.4304 -0.3083 0.8484 -0.5794 0.815 0.0023 0.6922 0.4905 0.5294 -0.0099 -0.0092 0.0191 -5.308 -4.909 10.217 -1.894 -1.752 3.646 -1.77 -1.637 3.408 14 H 1 0.1267 0.5693 0.8123 -0.4206 0.7725 -0.4758 0.8984 0.2814 -0.3373 -0.0112 -0.0085 0.0197 -5.958 -4.547 10.505 -2.126 -1.622 3.748 -1.987 -1.517 3.504 15 H 1 0.7782 0.2927 -0.5556 0.4445 0.3684 0.8165 -0.4437 0.8824 -0.1566 -0.5003 -0.4795 0.9797 -67.132 -64.339 131.471 -23.954 -22.958 46.912 -22.393 -21.461 43.854 16 C 13 0.8419 0.3618 -0.4004 -0.5145 0.7621 -0.3932 0.1629 0.537 0.8277 -0.0618 -0.008 0.0698 -32.982 -4.252 37.234 -11.769 -1.517 13.286 -11.002 -1.418 12.42 17 H 1 0.8806 0.3443 -0.3256 0.1642 0.4228 0.8912 -0.4445 0.8383 -0.3158 -0.3637 -0.3223 0.686 26.315 23.323 -49.639 9.39 8.322 -17.712 8.778 7.78 -16.558 18 O 17 -0.5609 0.8243 -0.0768 0.827 0.5621 -0.007 -0.0374 0.0674 0.997 -0.0147 -0.0081 0.0228 -1.966 -1.093 3.06 -0.702 -0.39 1.092 -0.656 -0.365 1.021 19 C 13 0.7771 -0.6085 -0.1606 0.5934 0.7935 -0.1351 0.2097 0.0097 0.9777 -0.0061 -0.0054 0.0115 -3.275 -2.864 6.139 -1.169 -1.022 2.19 -1.092 -0.955 2.048 20 H 1 0.8974 -0.222 0.3812 0.3562 0.8744 -0.3294 -0.2603 0.4314 0.8638 -0.0083 -0.0068 0.0151 -4.411 -3.627 8.038 -1.574 -1.294 2.868 -1.471 -1.21 2.681 21 H 1 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT1848.800S 2024-09-19T19:42:33.000 -19.24034 -14.53522 -14.53392 -10.38099 -10.37206 -10.37107 -10.31474 -10.29303 -10.24514 -6.76902 -1.16954 -1.11362 -1.03005 -0.89410 -0.80777 -0.78159 -0.75769 -0.74418 -0.68844 -0.63027 -0.61162 -0.57906 -0.56976 -0.56358 -0.55996 -0.54985 -0.52451 -0.50418 -0.44965 -0.43738 -0.43439 -0.41535 -0.38130 -0.37522 -0.36392 -0.34015 -0.31639 -0.19459 0.07093 0.07299 0.10867 0.13937 0.15820 0.16757 0.18224 0.19891 0.22010 0.23195 0.23762 0.24718 0.24910 0.26190 0.26424 0.27142 0.28693 0.30098 0.32134 0.33450 0.36984 0.39411 0.40554 0.41769 0.43841 0.45829 0.47321 0.51204 0.51851 0.53365 0.54188 0.54569 0.55834 0.56846 0.58866 0.59457 0.61289 0.61889 0.62341 0.67999 0.69536 0.69788 0.70885 0.72947 0.74165 0.75505 0.75885 0.76937 0.77669 0.78639 0.79299 0.79603 0.80284 0.81749 0.82431 0.84461 0.86209 0.87474 0.88529 0.89888 0.91288 0.92363 0.99544 1.01853 1.04821 1.06221 1.09654 1.11655 1.14570 1.20153 1.21046 1.22026 1.24602 1.25105 1.27120 1.33280 1.34892 1.35772 1.37784 1.39884 1.40833 1.44077 1.45838 1.53516 1.57285 1.59424 1.59840 1.62247 1.62721 1.64268 1.65440 1.68225 1.74672 1.76943 1.77745 1.80492 1.82500 1.83811 1.85125 1.86729 1.87898 1.88471 1.90286 1.91900 1.93230 1.96171 1.97428 1.98273 1.99293 2.00826 2.02408 2.03360 2.05148 2.08170 2.08708 2.08950 2.10157 2.11528 2.16707 2.19530 2.23391 2.24964 2.26118 2.27237 2.31596 2.33560 2.40125 2.41779 2.42386 2.44026 2.45038 2.49165 2.53301 2.54091 2.55086 2.60197 2.68017 2.71002 2.71956 2.75221 2.77689 2.77772 2.80647 2.82962 2.89021 2.91229 2.92191 2.92728 2.96027 2.98349 2.98978 3.01437 3.10778 3.15042 3.18321 3.21376 3.25262 3.39465 3.52945 3.59830 3.64697 3.69203 -19.23672 -14.53521 -14.53383 -10.38087 -10.37204 -10.37108 -10.31477 -10.28183 -10.24531 -6.76797 -1.16942 -1.10310 -1.02993 -0.89394 -0.79440 -0.78150 -0.75527 -0.74357 -0.68696 -0.61769 -0.61142 -0.57885 -0.56954 -0.56066 -0.55942 -0.54301 -0.51386 -0.49548 -0.44740 -0.43567 -0.42489 -0.40554 -0.37446 -0.36550 -0.35380 -0.33046 -0.31558 0.06982 0.07265 0.09628 0.10955 0.13959 0.15828 0.16806 0.18296 0.20069 0.22143 0.23229 0.23839 0.25070 0.25228 0.26263 0.26678 0.27368 0.28861 0.30206 0.32350 0.33802 0.37589 0.39912 0.40827 0.42077 0.44124 0.46312 0.47447 0.51521 0.51907 0.53382 0.54296 0.54974 0.56161 0.57369 0.59029 0.59946 0.61295 0.62775 0.64059 0.69221 0.69790 0.69994 0.71440 0.73163 0.74292 0.75668 0.76318 0.77107 0.77917 0.78738 0.79417 0.80125 0.80583 0.81835 0.82854 0.84652 0.86464 0.87573 0.88622 0.90163 0.91569 0.92741 0.99758 1.01956 1.04919 1.06381 1.09721 1.12036 1.15483 1.20340 1.21191 1.22204 1.24637 1.25200 1.27372 1.33690 1.34900 1.35792 1.38500 1.40667 1.41200 1.44322 1.46036 1.53567 1.57485 1.59669 1.60112 1.62425 1.62971 1.64399 1.65467 1.69183 1.75263 1.76977 1.77755 1.80829 1.82578 1.83951 1.85348 1.86927 1.88114 1.88630 1.90457 1.92899 1.94277 1.96360 1.97856 1.98450 1.99310 2.01401 2.02705 2.04691 2.05531 2.08627 2.08910 2.09624 2.10649 2.11662 2.17862 2.19548 2.24124 2.25685 2.26956 2.28699 2.31616 2.33882 2.40449 2.41838 2.42781 2.44189 2.45222 2.49362 2.53360 2.54624 2.55118 2.60748 2.68220 2.71514 2.72979 2.75308 2.77748 2.77883 2.80675 2.83064 2.89062 2.91706 2.92320 2.93026 2.96059 2.99149 2.99593 3.02301 3.10808 3.15439 3.18350 3.22491 3.26521 3.39501 3.53650 3.59851 3.65459 3.69209 2-A. 3.21890244e+00 8.41850229e-01 5.91325511e-01 1.21660846e+02 2.93230520e+00 8.83805043e+01 1.28437531e-01 4.22829948e-01 7.39373061e+01 -4.1511 -0.0007 0.0005 0.0008 3.0620 11.6761 22.1983 43.2441 91.8691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1239 43.2251 91.8569 126.7367 158.8309 196.4589 216.2627 270.3069 342.9167 364.1252 537.7363 572.6484 631.0873 647.6426 680.7114 694.8889 707.2372 719.0306 743.8122 878.1267 878.8567 900.0443 938.0685 950.7664 979.9146 1030.6310 1066.4125 1091.0134 1095.0341 1139.2685 1147.1290 1158.1558 1177.4117 1186.9588 1223.8016 1243.3329 1263.0196 1311.2545 1332.8757 1406.1931 1446.8609 1456.7861 1469.4645 1480.5091 1487.7503 1494.1830 1572.0146 1658.6956 2401.3435 2433.7798 2963.0333 3004.2223 3049.8326 3089.9824 3152.9333 3181.6395 3306.2078 3326.5182 3683.0353 3691.1549 3.0644 3.5775 3.3678 2.8302 2.6166 1.8640 1.8645 1.9093 3.4389 2.5630 2.1227 1.9312 3.5852 2.2147 2.0117 1.1937 1.2740 1.5079 1.1783 3.3361 1.3933 2.4722 5.7883 1.9951 2.3904 1.6485 1.4145 1.8353 1.5009 1.1169 1.6753 1.5769 1.3068 1.3009 1.5581 1.5214 3.1803 1.5231 3.2766 1.3520 2.2223 1.2910 1.0438 1.2835 4.1706 1.0598 5.1956 3.6789 1.0644 1.1057 1.0673 1.0387 1.0931 1.1017 1.1024 1.0886 1.0930 1.1130 1.0825 1.0835 0.0009 0.0039 0.0167 0.0268 0.0389 0.0424 0.0514 0.0822 0.2383 0.2002 0.3616 0.3731 0.8413 0.5473 0.5492 0.3396 0.3754 0.4593 0.3841 1.5156 0.6341 1.1799 3.0010 1.0626 1.3524 1.0317 0.9478 1.2871 1.0604 0.8541 1.2989 1.2462 1.0673 1.0799 1.3749 1.3857 2.9890 1.5430 3.4296 1.5751 2.7410 1.6142 1.3280 1.6575 5.4388 1.3941 7.5648 5.9636 3.6164 3.8587 5.5211 5.5234 5.9907 6.1977 6.4571 6.4927 7.0393 7.2565 8.6511 8.6978 1.8725 2.8982 0.3109 3.3457 3.9448 0.9716 1.5810 5.1868 7.0112 7.2247 0.7504 15.3850 0.1200 24.3766 5.5562 5.8145 5.8522 50.6340 144.1808 4.9247 0.1423 9.5387 0.9037 0.8778 14.5111 10.0742 57.5277 11.2727 39.8915 2.0550 19.7249 11.4408 1.7345 7.7493 22.3535 23.1284 19.0314 3.0426 151.8114 45.3912 8.6906 16.3213 3.9171 10.7688 7.5707 15.2793 117.0400 61.1941 119.1572 187.0174 44.9899 77.7926 39.6337 36.9365 29.7572 37.5794 5.5543 2.0553 137.1400 83.6198 0.00 -0.01 0.09 -0.01 -0.12 0.23 0.01 0.15 0.15 0.00 0.00 0.03 -0.03 0.01 0.20 -0.01 0.01 0.11 0.02 0.00 -0.13 0.03 -0.00 -0.18 -0.05 0.02 0.38 -0.03 0.02 0.23 0.04 0.00 -0.28 0.06 -0.01 -0.36 -0.00 -0.08 -0.07 -0.01 0.01 -0.17 0.00 -0.19 -0.11 0.00 -0.12 -0.02 0.01 -0.24 0.04 -0.00 -0.00 0.03 -0.02 0.16 -0.05 -0.02 0.23 -0.02 -0.02 0.15 -0.19 -0.02 0.24 -0.00 -0.01 0.07 0.23 -0.08 0.00 0.32 0.03 0.19 0.29 0.02 0.03 0.10 0.06 0.01 0.01 0.09 -0.03 -0.14 0.05 -0.04 -0.15 0.01 -0.00 0.00 0.08 0.03 0.04 0.12 -0.05 -0.23 0.05 -0.07 -0.24 -0.02 0.00 0.03 0.01 0.06 0.16 -0.07 0.05 0.17 0.09 0.08 0.20 0.05 0.03 0.00 0.17 0.06 -0.04 -0.04 -0.04 -0.11 -0.21 -0.07 -0.08 -0.26 -0.04 0.03 -0.26 -0.08 -0.07 -0.26 -0.13 -0.18 0.04 -0.19 0.00 0.06 -0.10 -0.11 0.03 -0.31 -0.04 0.02 -0.12 0.03 -0.11 -0.07 0.00 -0.10 0.08 -0.04 0.04 0.12 -0.05 0.11 -0.00 0.00 -0.20 -0.14 0.01 -0.20 0.14 -0.07 0.09 0.22 -0.07 0.23 -0.01 0.01 0.07 -0.11 0.12 0.10 -0.19 0.22 0.13 -0.02 0.18 0.05 0.06 0.01 0.05 0.12 -0.02 -0.10 0.16 -0.07 -0.02 0.03 -0.01 -0.10 -0.28 0.05 0.29 0.09 0.08 -0.20 0.20 -0.11 -0.07 0.01 0.16 -0.10 -0.13 0.32 -0.10 0.22 0.22 -0.07 -0.01 0.10 -0.08 -0.01 0.05 -0.07 0.01 -0.06 -0.05 0.01 -0.07 -0.05 -0.00 0.04 -0.09 -0.02 0.07 -0.07 0.01 -0.12 -0.03 0.02 -0.14 -0.04 -0.00 0.04 0.04 -0.01 -0.09 0.09 0.11 -0.21 0.11 -0.19 -0.13 0.02 0.09 -0.07 -0.06 0.18 -0.10 0.05 0.05 -0.06 0.22 -0.12 0.01 0.29 -0.15 -0.16 0.17 -0.11 0.18 0.32 -0.23 0.07 -0.03 -0.04 -0.03 -0.08 0.02 -0.10 -0.11 -0.07 -0.07 -0.03 -0.08 0.01 -0.10 -0.06 -0.00 -0.10 0.02 -0.03 -0.03 0.04 -0.02 0.00 -0.03 0.00 -0.15 -0.09 -0.01 -0.15 0.05 -0.04 -0.01 0.09 -0.04 0.06 -0.03 0.01 0.08 0.07 0.03 0.11 0.03 0.08 0.10 0.10 0.05 0.08 0.08 0.03 0.08 0.15 -0.00 0.19 -0.09 0.04 -0.07 0.08 -0.03 -0.00 0.56 -0.01 -0.54 -0.01 -0.17 0.13 -0.19 0.03 -0.02 0.02 -0.07 0.13 0.19 -0.29 -0.16 -0.24 -0.21 -0.05 0.03 0.11 -0.02 0.02 0.08 -0.00 -0.02 -0.07 -0.03 -0.02 -0.08 -0.06 0.01 0.06 -0.01 0.03 0.07 0.03 -0.03 -0.15 -0.03 -0.05 -0.17 -0.08 0.01 0.04 -0.01 0.06 0.03 -0.09 -0.02 0.12 -0.00 0.17 0.08 0.04 -0.06 -0.02 0.13 -0.17 0.03 0.07 -0.05 0.01 0.07 0.03 -0.03 -0.06 -0.25 0.14 0.45 0.08 -0.16 -0.19 0.35 -0.12 -0.03 0.04 0.08 -0.24 -0.09 0.26 0.11 0.27 0.21 -0.01 -0.03 -0.12 -0.03 -0.02 -0.09 -0.06 0.00 0.06 -0.04 0.01 0.07 -0.01 -0.01 -0.08 -0.05 -0.03 -0.08 -0.08 0.01 0.14 -0.05 0.03 0.16 -0.00 -0.01 -0.04 0.02 0.06 0.05 -0.02 0.05 0.06 0.05 0.06 0.06 0.05 0.00 0.01 0.11 -0.03 0.01 0.08 -0.05 0.00 0.03 -0.00 -0.01 -0.13 -0.32 0.20 0.43 0.06 -0.12 -0.28 0.32 -0.16 -0.01 0.03 0.03 -0.08 0.09 -0.05 0.07 -0.07 0.02 -0.01 0.00 -0.04 -0.02 -0.00 -0.03 -0.02 -0.00 0.02 -0.03 -0.01 0.02 -0.02 -0.01 -0.03 -0.02 -0.00 -0.02 -0.02 -0.01 0.05 -0.03 -0.01 0.05 -0.03 -0.00 -0.02 -0.03 0.05 0.16 -0.20 -0.04 0.25 0.02 0.20 0.24 0.05 -0.12 -0.03 0.30 -0.39 0.07 -0.05 0.04 -0.04 0.12 0.03 -0.05 0.27 0.23 -0.30 -0.14 -0.01 0.03 0.39 -0.17 0.14 -0.07 0.16 -0.04 -0.28 0.14 -0.01 -0.18 0.24 -0.04 0.07 -0.16 0.04 -0.02 -0.14 0.04 -0.02 0.02 -0.02 0.11 0.06 -0.01 0.17 -0.07 0.06 -0.11 -0.21 0.02 -0.13 0.09 -0.06 0.17 0.17 -0.04 0.32 -0.08 0.06 -0.09 0.21 -0.09 -0.21 0.27 -0.16 -0.18 0.18 -0.14 -0.06 -0.05 -0.03 0.07 -0.30 0.08 -0.05 0.01 0.01 -0.01 -0.03 0.03 -0.01 -0.09 0.00 0.04 -0.01 0.07 -0.02 -0.01 0.02 0.03 0.03 -0.04 0.03 0.03 -0.03 -0.04 0.06 -0.05 -0.03 0.02 -0.01 -0.03 0.02 -0.01 -0.03 -0.01 -0.00 -0.05 -0.02 -0.01 -0.06 0.00 -0.01 -0.03 0.02 -0.01 -0.01 -0.02 -0.00 -0.06 -0.03 -0.01 -0.09 0.00 -0.02 0.12 0.02 -0.09 0.09 0.09 -0.16 0.09 -0.08 -0.14 0.16 -0.12 -0.01 0.33 -0.53 0.18 0.03 0.15 0.01 -0.12 -0.07 0.12 -0.17 -0.12 0.21 -0.17 -0.06 0.35 -0.17 -0.25 -0.07 0.06 0.07 0.02 0.05 0.24 -0.19 0.03 -0.16 -0.08 0.00 -0.00 0.01 -0.02 -0.01 -0.02 -0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.02 -0.02 -0.05 -0.02 0.01 -0.04 -0.01 0.02 -0.03 0.01 0.02 -0.03 -0.02 -0.00 0.11 0.06 0.02 0.33 0.38 -0.36 -0.04 -0.41 -0.24 0.07 -0.01 0.17 0.09 0.20 0.05 -0.14 -0.07 -0.02 0.01 -0.00 -0.06 0.08 -0.02 -0.21 0.10 0.00 -0.16 0.07 0.12 0.10 0.14 0.05 -0.13 -0.03 -0.29 0.32 0.27 0.57 0.11 0.02 -0.00 -0.07 -0.05 0.00 0.09 -0.04 -0.01 -0.03 -0.03 -0.01 -0.04 -0.04 -0.02 0.10 -0.05 -0.02 -0.08 -0.02 -0.02 -0.11 -0.01 0.00 -0.12 -0.04 -0.02 -0.02 0.05 -0.00 -0.02 0.04 -0.21 0.23 -0.12 0.33 0.05 0.03 -0.03 0.05 -0.08 0.19 -0.04 -0.05 -0.01 -0.00 0.01 0.01 -0.01 0.03 0.01 -0.07 0.01 0.01 -0.04 0.04 0.03 0.05 0.02 0.01 0.00 0.06 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.03 0.01 0.20 0.03 -0.01 -0.26 -0.04 0.01 0.26 0.03 -0.01 -0.21 -0.01 -0.01 -0.03 0.07 -0.03 -0.62 -0.08 0.03 0.61 -0.01 -0.01 0.04 -0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.03 0.01 0.00 -0.01 -0.00 -0.03 0.03 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.17 0.15 0.08 0.46 0.24 -0.05 0.04 -0.10 -0.06 0.03 -0.00 0.11 -0.04 -0.02 -0.10 -0.07 -0.01 0.02 -0.04 -0.01 0.01 0.00 -0.06 -0.05 -0.13 -0.06 0.11 -0.08 -0.01 0.11 -0.02 0.05 0.06 -0.02 -0.06 -0.09 -0.03 -0.03 -0.02 -0.28 -0.08 0.06 -0.01 0.18 0.07 0.01 -0.08 -0.05 -0.41 0.41 -0.22 0.03 0.03 0.01 -0.00 0.01 0.03 -0.03 0.02 0.08 -0.04 0.01 0.06 -0.02 -0.04 -0.03 0.14 0.05 0.04 0.07 0.18 -0.12 0.59 -0.25 0.08 0.05 -0.00 -0.12 -0.04 -0.00 0.07 -0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.01 -0.03 0.06 -0.07 -0.04 -0.03 -0.01 -0.02 -0.15 0.01 0.02 -0.16 -0.05 -0.03 0.17 -0.07 -0.02 0.05 -0.07 0.22 -0.23 0.04 -0.34 -0.03 -0.10 0.09 -0.07 0.14 -0.31 0.09 0.06 0.01 -0.00 -0.00 -0.00 0.00 -0.03 0.00 0.06 -0.02 -0.00 0.01 -0.04 -0.02 -0.06 -0.01 0.01 -0.00 -0.03 0.03 -0.02 -0.04 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.01 0.00 0.06 0.01 -0.00 -0.05 0.01 -0.00 -0.07 0.07 -0.02 -0.51 0.00 -0.00 -0.01 0.01 -0.00 -0.05 -0.10 0.03 0.82 0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.01 0.02 0.00 0.02 -0.03 0.00 -0.09 0.12 -0.06 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.06 0.01 -0.00 -0.18 0.07 -0.08 0.00 -0.05 -0.00 0.00 -0.01 -0.10 0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 0.01 0.04 -0.00 0.01 0.02 -0.07 0.04 0.68 0.05 -0.01 -0.34 0.05 -0.02 -0.32 -0.03 0.02 0.31 -0.00 -0.01 0.01 -0.08 0.03 -0.03 0.04 -0.04 0.02 0.05 -0.07 0.00 -0.19 0.27 -0.12 0.01 0.02 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.01 -0.02 -0.02 0.07 -0.02 -0.01 0.30 -0.16 0.15 -0.12 0.12 -0.02 0.00 0.01 0.07 -0.00 -0.00 -0.07 -0.02 -0.00 0.03 -0.02 -0.00 0.03 0.01 -0.01 -0.07 -0.09 0.02 0.45 0.01 -0.02 -0.17 0.02 0.00 -0.17 -0.08 0.00 0.42 0.03 0.02 -0.04 0.12 -0.11 0.11 -0.05 0.19 -0.00 -0.07 0.10 0.01 0.27 -0.38 0.19 -0.03 -0.04 0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.06 0.03 -0.01 -0.05 0.02 0.04 0.05 0.00 -0.00 -0.01 -0.05 -0.00 -0.00 0.06 0.01 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.01 -0.00 -0.09 0.01 -0.00 -0.08 -0.00 0.00 0.02 -0.06 0.02 0.42 -0.08 0.03 0.59 -0.08 0.02 0.56 -0.05 0.01 0.34 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.24 0.16 0.21 -0.15 0.03 0.14 -0.44 0.10 0.02 0.01 -0.09 -0.02 0.04 0.02 -0.01 -0.02 0.03 0.00 -0.02 -0.05 -0.01 0.03 0.04 -0.01 0.04 -0.03 0.07 -0.06 -0.20 -0.05 -0.04 0.24 -0.05 0.03 -0.07 0.06 0.26 -0.12 -0.18 0.17 -0.01 0.16 0.45 -0.01 -0.00 -0.05 -0.08 -0.18 0.10 -0.12 -0.08 -0.05 0.02 -0.02 0.02 0.06 0.02 0.02 -0.00 0.02 0.02 0.03 0.02 0.08 0.15 -0.01 0.04 -0.02 -0.01 0.03 -0.01 -0.04 0.06 -0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.12 0.02 -0.00 -0.12 -0.00 -0.00 0.01 -0.01 -0.00 0.09 0.08 -0.02 -0.66 -0.09 0.03 0.69 0.02 -0.01 -0.08 -0.00 -0.04 0.01 0.03 -0.04 0.01 -0.01 -0.05 0.01 -0.00 0.01 0.01 0.03 -0.02 0.02 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.06 0.15 0.11 0.07 0.38 -0.20 -0.37 -0.08 -0.09 0.02 -0.01 -0.14 0.01 -0.02 0.05 0.01 0.02 -0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.04 0.01 -0.04 -0.08 -0.03 0.04 0.07 -0.01 0.03 -0.04 0.02 -0.03 -0.01 0.16 -0.11 -0.07 0.08 -0.38 0.24 0.40 0.20 0.17 -0.04 0.06 -0.07 0.01 -0.16 0.03 -0.07 -0.07 0.02 -0.01 0.02 0.06 0.03 0.02 -0.02 0.03 0.01 -0.02 0.04 0.10 0.18 -0.01 0.05 0.02 0.02 0.11 -0.05 -0.19 0.05 -0.04 -0.02 0.11 -0.04 -0.21 0.10 -0.02 -0.21 -0.32 -0.02 0.34 -0.16 0.05 0.12 0.19 0.02 0.02 0.28 -0.02 -0.32 -0.27 -0.03 0.42 -0.02 0.07 -0.19 0.21 -0.04 0.00 -0.04 -0.00 0.01 -0.08 0.04 -0.03 0.00 0.00 -0.00 0.01 0.02 0.03 -0.03 0.03 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.10 0.59 -0.02 0.09 -0.46 -0.11 -0.09 0.02 -0.01 -0.14 0.01 -0.02 0.04 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.04 -0.00 -0.04 -0.05 -0.02 0.03 0.04 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.09 -0.01 -0.04 0.01 -0.07 0.04 -0.44 0.14 -0.12 0.03 -0.00 0.14 0.06 -0.01 0.14 0.05 0.07 -0.00 0.01 -0.04 -0.10 -0.01 -0.04 -0.05 -0.01 -0.03 -0.05 -0.01 -0.09 -0.17 -0.01 -0.04 0.01 -0.35 0.02 -0.07 -0.31 0.03 -0.06 0.13 0.03 0.01 -0.05 0.21 -0.01 -0.04 -0.01 -0.01 -0.07 -0.01 -0.01 0.06 -0.18 0.02 -0.16 0.13 -0.02 0.46 -0.34 0.07 0.14 0.47 0.00 -0.05 -0.19 -0.00 -0.01 -0.01 0.00 -0.03 -0.00 -0.01 -0.05 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.02 0.00 -0.05 0.55 -0.22 0.21 -0.38 0.19 -0.10 0.00 0.00 -0.05 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.03 0.01 0.03 0.02 -0.00 -0.00 -0.01 0.01 0.05 0.11 0.00 -0.01 -0.03 0.00 -0.05 0.03 0.11 0.10 0.21 -0.11 0.08 -0.33 0.01 0.03 -0.01 -0.10 0.19 0.14 -0.22 -0.02 -0.06 -0.05 0.00 0.05 0.12 0.00 0.05 0.11 0.00 0.05 0.12 -0.00 0.06 0.12 -0.13 0.04 -0.02 0.35 -0.05 0.08 0.56 -0.18 0.12 -0.05 0.01 0.01 0.03 0.00 0.00 -0.03 -0.02 -0.00 0.04 0.04 0.00 -0.01 -0.08 -0.00 0.19 0.11 0.02 -0.03 -0.02 -0.00 0.25 0.50 0.01 -0.09 -0.08 0.00 -0.01 0.02 -0.05 0.17 -0.14 0.12 0.15 0.01 0.03 0.02 -0.01 0.03 0.02 0.02 0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.04 0.03 0.03 -0.02 0.08 -0.03 0.32 -0.18 0.07 -0.02 -0.01 0.01 -0.06 0.01 -0.01 0.04 -0.01 0.01 -0.02 -0.01 -0.00 0.04 0.03 0.00 -0.20 -0.09 -0.02 0.34 -0.19 0.05 -0.10 -0.18 -0.01 0.25 0.03 0.03 -0.08 -0.06 -0.08 -0.06 -0.17 0.05 -0.38 0.15 -0.12 0.11 0.05 0.02 0.43 0.12 -0.09 -0.02 -0.05 -0.08 -0.00 0.05 0.11 0.02 0.04 0.05 0.02 0.05 0.07 0.02 0.07 0.15 -0.06 0.04 -0.04 0.35 -0.09 0.11 0.11 0.02 0.01 -0.03 -0.03 -0.01 -0.08 0.01 -0.01 0.05 -0.01 0.01 -0.04 -0.01 -0.01 0.06 0.05 0.01 -0.22 -0.08 -0.03 0.49 -0.29 0.08 -0.14 -0.21 -0.01 0.38 0.04 0.05 0.04 0.04 0.03 0.12 0.02 0.04 0.33 -0.13 0.09 -0.05 -0.03 -0.00 -0.21 -0.05 0.05 0.01 0.03 0.05 -0.00 -0.03 -0.06 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 -0.01 -0.04 -0.08 -0.02 -0.09 0.02 0.25 0.35 -0.52 0.08 0.61 0.29 0.00 0.01 0.00 -0.01 -0.02 -0.00 0.02 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 -0.00 -0.12 -0.10 -0.01 0.09 -0.04 0.01 0.06 0.09 0.00 -0.11 0.01 -0.02 -0.00 0.00 0.00 -0.05 0.01 -0.00 -0.03 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.01 -0.02 -0.00 0.01 -0.00 0.09 -0.00 0.01 -0.15 0.01 0.02 -0.16 -0.00 -0.07 -0.09 -0.03 -0.01 0.05 -0.09 0.01 -0.02 -0.09 0.00 -0.05 0.07 -0.01 -0.03 0.10 -0.01 0.26 0.05 0.03 0.41 -0.38 0.07 0.17 0.61 0.00 0.15 0.10 0.01 0.03 -0.02 0.02 -0.16 0.09 -0.10 -0.14 0.08 -0.02 -0.01 0.01 -0.01 -0.03 -0.03 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 0.02 -0.00 -0.01 -0.02 -0.01 0.02 0.01 -0.01 -0.03 0.01 0.05 0.13 -0.18 0.05 0.17 0.10 0.00 0.01 0.00 0.08 0.04 0.01 -0.12 -0.05 -0.01 -0.12 -0.02 -0.02 0.09 0.01 0.01 0.47 0.33 0.05 -0.26 0.03 -0.04 -0.20 -0.16 -0.02 0.59 -0.02 0.08 -0.02 0.01 -0.01 0.15 -0.05 0.05 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.02 -0.02 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.02 -0.01 0.01 0.03 -0.00 -0.02 -0.03 0.01 -0.00 0.02 -0.06 0.05 -0.04 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.02 -0.03 0.00 0.04 -0.03 0.01 0.01 0.03 0.00 -0.05 0.01 -0.01 0.01 0.01 0.01 0.28 -0.06 0.08 -0.09 0.01 -0.04 -0.05 -0.03 -0.00 0.00 0.03 -0.05 0.04 -0.05 -0.00 -0.05 0.12 -0.04 -0.00 -0.43 -0.32 0.12 0.19 0.64 0.14 -0.29 -0.08 0.02 0.01 0.03 -0.11 0.06 -0.03 0.01 -0.06 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.04 -0.03 0.01 0.06 -0.03 0.01 0.01 0.02 0.00 -0.08 0.02 -0.01 0.01 0.04 0.01 0.58 -0.11 0.16 -0.17 0.02 -0.08 -0.08 -0.05 -0.01 0.05 0.03 -0.09 -0.03 -0.00 -0.03 0.10 0.02 0.02 -0.10 0.17 0.47 -0.23 -0.05 -0.04 -0.15 -0.13 -0.40 0.07 -0.00 0.02 -0.18 0.05 -0.05 -0.12 0.01 -0.03 0.04 -0.00 0.01 0.01 -0.04 0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.00 0.04 -0.00 -0.05 -0.09 0.00 0.07 -0.07 0.01 -0.01 0.05 -0.00 -0.14 0.05 -0.02 -0.15 0.05 -0.04 0.51 -0.25 0.28 0.32 -0.25 0.04 0.03 -0.03 -0.02 0.11 0.07 -0.08 0.03 0.04 0.02 -0.06 -0.06 0.01 0.07 0.05 -0.21 0.14 -0.04 -0.21 0.05 0.18 0.32 0.02 -0.01 -0.01 -0.04 -0.04 0.01 -0.08 0.04 -0.03 0.04 0.01 0.00 0.02 -0.02 0.00 -0.02 -0.01 -0.00 -0.03 -0.00 -0.00 0.01 0.03 -0.00 -0.04 -0.08 -0.02 0.00 -0.03 0.00 -0.01 0.04 -0.01 -0.07 0.04 -0.01 -0.09 0.01 -0.08 -0.37 -0.08 0.03 0.62 -0.19 0.15 0.06 0.04 0.08 0.18 0.05 0.06 -0.06 -0.04 0.01 0.07 0.05 -0.04 -0.09 -0.07 0.24 -0.17 0.03 0.21 -0.04 -0.20 -0.35 -0.16 0.01 -0.04 0.11 -0.12 0.10 0.17 -0.13 0.03 0.24 0.09 0.03 0.12 -0.08 0.02 -0.14 -0.06 -0.02 -0.15 -0.04 -0.02 0.07 0.13 0.00 -0.37 -0.47 -0.03 -0.06 -0.14 -0.00 -0.12 0.08 -0.02 -0.45 0.17 -0.06 0.07 -0.02 0.03 -0.06 0.07 -0.06 -0.22 0.09 -0.05 -0.02 -0.01 -0.01 -0.07 -0.02 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.02 0.01 -0.03 0.01 -0.01 -0.05 -0.00 0.03 0.04 0.02 -0.02 0.00 -0.09 -0.01 0.02 -0.05 -0.03 -0.02 -0.05 0.15 -0.01 -0.01 -0.02 -0.00 0.09 -0.04 0.01 -0.05 -0.08 -0.00 0.01 -0.01 0.00 -0.42 -0.32 -0.04 -0.35 0.24 -0.06 0.18 0.40 0.01 0.53 -0.04 0.07 0.00 0.01 0.00 0.05 -0.01 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.03 0.02 -0.03 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 0.01 0.00 0.02 0.04 -0.03 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.03 0.02 0.00 0.04 -0.03 0.01 -0.02 -0.05 -0.00 -0.05 0.00 -0.01 0.00 -0.03 0.02 0.03 -0.01 -0.01 -0.33 0.00 -0.12 0.10 0.06 -0.19 0.58 0.28 -0.43 -0.09 0.01 0.28 0.01 -0.06 -0.18 -0.12 -0.05 0.13 -0.11 -0.04 0.18 0.05 0.03 -0.05 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.03 -0.03 -0.02 -0.05 0.16 -0.22 0.20 0.25 0.17 -0.13 -0.06 0.05 0.64 0.29 -0.33 0.03 0.04 0.01 -0.02 -0.00 0.04 0.11 -0.01 -0.23 0.08 -0.01 -0.22 -0.09 -0.11 -0.14 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 0.03 -0.00 -0.14 -0.07 -0.02 0.14 0.02 0.02 -0.13 -0.06 -0.01 0.16 0.02 0.02 0.38 0.32 0.03 -0.10 0.19 -0.02 -0.02 0.21 -0.01 -0.51 0.07 -0.07 -0.04 -0.04 0.00 0.21 0.18 -0.25 0.08 0.30 0.19 0.03 0.01 -0.01 -0.07 -0.04 0.05 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.01 0.05 0.00 0.02 0.01 0.06 -0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.02 0.00 0.04 0.01 0.01 -0.05 -0.00 -0.01 0.05 0.03 0.01 -0.04 -0.02 -0.01 -0.13 -0.13 -0.02 0.06 -0.08 0.01 -0.00 -0.10 0.00 0.16 -0.03 0.02 -0.07 -0.06 0.00 0.41 0.30 -0.40 0.16 0.50 0.33 0.06 0.02 -0.01 -0.17 -0.08 0.10 -0.01 -0.01 0.01 0.01 -0.01 -0.02 0.01 0.10 0.02 0.00 0.01 0.15 -0.05 0.08 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.03 0.04 -0.01 -0.04 -0.03 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.04 -0.02 0.02 0.21 -0.09 -0.38 -0.50 -0.08 0.27 -0.40 0.54 -0.13 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.04 0.00 0.00 0.02 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.04 0.03 -0.01 0.02 0.05 0.00 0.00 0.02 -0.00 0.02 0.00 -0.01 -0.06 0.00 -0.00 0.07 0.00 0.01 -0.07 -0.03 0.05 0.16 0.07 -0.06 0.02 0.01 -0.05 -0.01 -0.05 -0.08 -0.14 0.40 0.35 0.14 0.04 0.58 0.11 0.35 0.35 0.02 -0.03 0.00 -0.14 -0.03 0.02 -0.06 -0.03 -0.02 -0.12 0.37 -0.03 -0.01 -0.20 0.01 -0.12 0.06 -0.02 0.07 0.11 0.01 0.12 -0.16 0.02 0.20 -0.06 0.03 0.41 -0.29 0.07 -0.17 -0.46 -0.00 -0.12 -0.17 -0.01 0.04 0.02 -0.00 -0.13 -0.06 0.09 -0.01 -0.10 -0.08 -0.04 -0.02 0.02 0.09 0.04 -0.05 0.01 0.01 -0.02 -0.00 -0.02 -0.02 -0.01 0.14 0.06 0.06 0.01 0.16 -0.00 0.10 0.07 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.06 0.07 -0.04 -0.08 -0.05 0.02 0.02 -0.02 -0.06 -0.03 0.03 -0.02 -0.02 0.02 -0.02 -0.03 0.03 0.22 0.58 -0.26 0.47 0.08 0.19 -0.28 -0.15 -0.40 -0.06 -0.01 -0.01 -0.00 -0.05 0.02 -0.02 -0.04 0.00 0.34 0.11 0.04 -0.20 -0.11 -0.02 0.15 -0.19 0.03 0.02 0.25 -0.01 -0.22 -0.02 -0.03 0.41 0.34 0.04 -0.19 -0.01 -0.03 -0.17 -0.11 -0.02 0.51 -0.06 0.07 0.01 0.00 0.00 -0.03 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.14 -0.04 -0.02 0.07 0.11 0.00 0.10 -0.28 0.03 -0.06 0.29 -0.02 0.12 -0.06 0.02 -0.39 -0.23 -0.04 -0.41 -0.02 -0.05 -0.36 -0.22 -0.04 -0.45 -0.03 -0.06 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.06 -0.04 -0.00 -0.41 -0.35 -0.24 -0.26 0.76 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.04 -0.09 0.02 0.66 0.52 -0.16 -0.18 0.47 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.07 -0.03 0.01 0.70 0.63 0.11 0.09 -0.26 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.03 0.01 -0.08 0.01 0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.07 0.06 0.02 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.05 -0.03 0.44 -0.08 0.22 -0.14 0.78 -0.07 -0.23 -0.14 0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 -0.08 0.01 0.22 0.18 -0.35 -0.34 0.82 0.00 0.00 0.00 -0.01 -0.03 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.06 0.06 -0.04 0.72 -0.11 0.34 0.09 -0.55 0.05 -0.13 -0.06 0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.00 0.00 0.00 -0.08 -0.04 0.03 0.27 -0.06 0.14 -0.04 0.17 -0.01 0.66 0.38 -0.53 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.02 -0.02 0.04 -0.02 -0.04 -0.07 0.20 0.47 0.85 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.02 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.05 0.00 -0.06 0.02 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.37 -0.58 -0.02 0.65 -0.29 0.10 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.00 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.38 0.61 0.02 0.62 -0.29 0.09 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 -0.06 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.58 0.79 -0.12 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.16 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 0.00 0.09 -0.12 0.02 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.06 0.98 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 1 6 7 6 6 7 1 1 1 1 6 1 1 6 1 8 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 1 1 6 7 6 6 7 1 1 1 1 6 1 1 6 1 8 6 1 1 1 11.00931 1.00783 1.00783 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 15.99491 12.00000 1.00783 1.00783 1.00783 139.10427 465.59994 3452.57904 3527.62866 0.99996 -0.00409 -0.00792 0.00433 0.99952 0.03066 0.00779 -0.03069 0.9995 asymmetric 1 0.18603 0.02509 0.02455 3.87616 0.52272 0.51160 481591.8 31.83 62.19 132.16 182.35 228.52 282.66 311.15 388.91 493.38 523.89 773.68 823.91 907.99 931.81 979.39 999.79 1017.56 1034.52 1070.18 1263.43 1264.48 1294.96 1349.67 1367.94 1409.88 1482.85 1534.33 1569.72 1575.51 1639.15 1650.46 1666.33 1694.03 1707.77 1760.78 1788.88 1817.20 1886.60 1917.71 2023.20 2081.71 2095.99 2114.23 2130.12 2140.54 2149.80 2261.78 2386.49 3455.00 3501.67 4263.14 4322.41 4388.03 4445.80 4536.37 4577.67 4756.90 4786.12 5299.07 5310.75 0.183429 0.194165 0.195109 0.144810 -444.719330 -444.708593 -444.707649 -444.757949 121.840 39.189 105.864 0.000 0.000 1.377 0.889 2.981 40.702 0.889 2.981 30.118 120.063 33.227 33.667 1 0.593 1.985 6.434 2 0.595 1.980 5.106 3 0.602 1.955 3.620 4 0.611 1.926 2.995 5 0.621 1.893 2.564 6 0.636 1.845 2.166 7 0.645 1.816 1.990 8 0.674 1.728 1.594 9 0.722 1.590 1.199 10 0.738 1.546 1.104 11 0.893 1.167 0.570 12 0.929 1.090 0.499 0.246709e-66 -66.607814 -153.370160 0.579985e+18 17.763417 40.901778 0.224402e-80 -80.648974 -185.701126 1 0.936210e+01 0.971373 2.236670 2 0.478540e+01 0.679918 1.565570 3 0.223759e+01 0.349780 0.805397 4 0.160987e+01 0.206791 0.476154 5 0.127329e+01 0.104927 0.241604 6 0.101631e+01 0.007025 0.016177 7 0.916067e+00 -0.038073 -0.087666 8 0.714858e+00 -0.145780 -0.335671 9 0.540486e+00 -0.267216 -0.615287 10 0.501984e+00 -0.299310 -0.689187 11 0.295263e+00 -0.529791 -1.219889 12 0.268057e+00 -0.571773 -1.316556 0.527542e+04 3.722257 8.570813 1 0.987544e+01 0.994557 2.290051 2 0.531145e+01 0.725213 1.669865 3 0.279277e+01 0.446035 1.027034 4 0.218573e+01 0.339597 0.781950 5 0.186794e+01 0.271364 0.624838 6 0.163264e+01 0.212891 0.490201 7 0.154364e+01 0.188545 0.434141 8 0.137237e+01 0.137470 0.316536 9 0.123629e+01 0.092121 0.212116 10 0.120851e+01 0.082251 0.189389 11 0.108067e+01 0.033694 0.077583 12 0.106732e+01 0.028296 0.065153 0.200000e+01 0.301030 0.693147 0.644859e+08 7.809465 17.981957 0.852443e+06 5.930665 13.655862 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1816 2.1398 1.5030 8.5893 -53.4921 -55.5468 -63.4652 -3.8706 -2.6546 -0.1822 4.0092 1.9546 -5.9638 -3.8706 -2.6546 -0.1822 95.6100 7.1128 2.6867 29.9531 -1.7011 22.6483 -10.0259 0.6006 3.9857 -4.8636 -2254.9810 -246.3679 -241.3409 -37.2482 -32.4773 -7.5957 -4.6264 -10.1609 -0.0987 -390.9625 -439.5098 -94.0759 2.8899 -0.4252 4.9888 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -444.9027583 0.753692 0. 0.75001 1.035E-9 5.987E-6 0.1834286 0.194165 -444.7085933 -444.7076491 -444.7579485 2.0896736,-0.9026019,-1.1870717,2.831162,1.2729167,3.8199072 C01 [X(C6H12B1N2O1)] -3.2052034 0.8042194 -0.7068329 0.0707003 0.0516529 0.0421391 0.1215014 0.3083637 0.0323693 0.2749814 -0.0083238 0.3379637 -0.1782064 -0.010636 -0.0515598 0.0184601 -0.4083865 -0.0477802 -0.0951734 -0.004736 -0.1115633 -0.2752681 -0.0321431 0.0494401 -0.0734137 -0.1171602 0.1152046 0.0477547 0.0819163 -0.294005 0.8733086 -0.1019953 0.098502 -0.1286785 0.2466023 0.0888878 0.0036581 0.0988497 0.2330362 -0.4279667 -0.0561411 -0.1621616 0.1774955 -0.3186606 -0.0979058 0.0997038 -0.1875228 -0.3609157 0.0841235 0.1036528 0.2032121 0.0004213 -0.0493095 0.0610555 0.067401 0.0978934 0.0425278 0.0332323 -0.19678 -0.1455584 -0.0760983 0.0441492 0.1206909 -0.0223139 0.0861803 -0.0284038 -0.5185848 0.1210321 0.0173918 -0.1202088 -0.3180166 -0.1638669 -0.2262515 -0.075851 -0.3451825 0.2725392 0.0006972 0.0125302 -0.0015542 0.2717328 0.022563 0.0145406 0.0196103 0.2892499 0.0721119 0.028585 -0.0129784 0.0328453 0.1295607 -0.042507 -0.0086595 -0.0472116 0.1270018 0.0675609 0.0116545 -0.0314626 0.0108138 0.1361069 -0.0413561 -0.0297 -0.0384391 0.1247766 0.2043421 0.021696 -0.0068081 0.0259982 0.3012728 0.0291157 -0.004043 0.0323009 0.3085958 -0.3531947 -0.0189579 -0.0779011 0.0028119 0.0133779 -0.0428167 -0.2871124 -0.0553066 -0.1727198 0.0009974 0.0457242 -0.0057315 0.0809345 -0.2289748 -0.0209577 -0.0067822 -0.0137518 0.0287654 -0.0402701 -0.0385757 0.1180358 -0.0367827 0.032031 0.0428575 0.1073829 0.053088 -0.1104677 0.8587161 0.221606 -0.27687 -0.0563476 0.2151004 -0.3541439 -0.4160368 -0.2724968 0.1386026 -0.0307884 0.0099338 0.0179728 0.0722793 -0.121415 0.151973 0.056074 0.028756 0.1054486 -0.9615089 -0.2192397 0.1968121 -0.2544424 -0.777653 0.280301 0.4989611 0.410656 -0.5947626 0.3285677 0.0132671 0.0071631 0.2953552 0.7674614 -0.1643213 -0.0761544 -0.1397359 0.4004467 -0.0160091 0.0713056 -0.1073784 -0.0012176 -0.016071 0.0357696 -0.0584828 0.0368942 -0.0471397 0.0521969 0.03633 0.0187124 -0.0714101 -0.1360622 -0.0290128 -0.0354545 -0.1452649 -0.0876178 -0.1165997 -0.0626683 0.0964983 -0.0187627 0.0259501 0.0238806 0.0957067 0.0424954 0.0163626 120.2369401|-1.4176403|82.0613589|8.2239515|6.8859367|81.680357 0.000004634 0.000005961 -0.000014205 0.000002100 -0.000000245 0.000000348 -0.000003072 -0.000001549 0.000008068 0.000001840 -0.000023382 -0.000024360 -0.000004981 0.000004028 0.000006955 0.000005055 -0.000000983 -0.000004290 -0.000004629 -0.000001568 -0.000000802 0.000002507 0.000013635 0.000014105 -0.000003127 -0.000002086 -0.000000408 -0.000000916 -0.000001871 0.000000363 0.000000575 -0.000001163 -0.000001272 0.000002588 0.000001002 -0.000001442 0.000002405 0.000000558 0.000005167 -0.000002334 -0.000000558 0.000002241 0.000000048 -0.000001629 -0.000001975 -0.000005266 0.000002653 -0.000001579 0.000001654 0.000000273 0.000003231 0.000004694 -0.000003477 0.000000872 -0.000004015 0.000009894 -0.000001722 0.000000972 -0.000000080 0.000005088 0.000000598 -0.000000665 0.000002089 -0.000001327 0.000001250 0.000003527 126.88799999999999 AuxInfo=1/0/N:19,13,6,7,16,4,1,5,8,18/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nB4HHC3NC3C3NHHHHCHHC3HOCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;s13;s13;s13;s16;s16;s18;s19;s19;s19;/rC:2.2921,-.6052,.3475;2.3892,-1.8333,.2928;2.8562,-.1175,-.6373;.7402,-.2628,.1446;-.0076,.6319,.8157;-1.3064,.6769,.3434;-1.3703,-.2312,-.6628;-.1095,-.7886,-.7574;.3778,1.182,1.5741;-2.0636,1.3355,.756;-2.1955,-.5234,-1.3041;.1843,-1.5083,-1.4061;2.8373,.0226,1.7694;2.7337,1.1294,1.7767;2.2206,-.3448,2.611;4.2472,-.3591,2.0853;4.4327,-1.3652,2.4762;5.2811,.0181,1.2797;5.2514,1.3157,.7606;4.4132,1.4626,.0575;5.178,2.073,1.5639;6.1939,1.4713,.2179; Gaussian 16 19-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C6H12BN2O)] 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 0 126.88799999999999 AuxInfo=1/0/N:19,13,6,7,16,4,1,5,8,18/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nB4HHC3NC3C3NHHHHCHHC3HOCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;s13;s13;s13;s16;s16;s18;s19;s19;s19;/rC:2.2921,-.6052,.3475;2.3892,-1.8333,.2928;2.8562,-.1175,-.6373;.7402,-.2628,.1446;-.0076,.6319,.8157;-1.3064,.6769,.3434;-1.3703,-.2312,-.6628;-.1095,-.7886,-.7574;.3778,1.182,1.5741;-2.0636,1.3355,.756;-2.1955,-.5234,-1.3041;.1843,-1.5083,-1.4061;2.8373,.0226,1.7694;2.7337,1.1294,1.7767;2.2206,-.3448,2.611;4.2472,-.3591,2.0853;4.4327,-1.3652,2.4762;5.2811,.0181,1.2797;5.2514,1.3157,.7606;4.4132,1.4626,.0575;5.178,2.073,1.5639;6.1939,1.4713,.2179; chk=72_OMe_p.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 11 1 1 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "72_OMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 540 A 478 A 478 714 540 38 37 499.6772733122 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 -0.0129328752 0.000000 1.233154 0.000000 1.235205 2.006739 0.000000 1.602202 2.282057 2.260514 0.000000 2.653021 3.477873 3.297556 1.345394 0.000000 3.820121 4.467811 4.349655 2.260744 1.382773 0.000000 3.817583 4.196877 4.228039 2.259838 2.188124 1.356837 0.000000 2.650013 2.904846 3.043043 1.346147 2.122049 2.189034 1.381719 0.000000 2.891996 3.844488 3.566710 2.064553 1.013049 2.146241 3.171211 3.091428 0.000000 4.785979 5.484839 5.315663 3.284725 2.173861 1.085077 2.224460 3.258934 2.579338 0.000000 4.782562 5.028407 5.111565 3.283968 3.258093 2.223792 1.085159 2.172595 4.220672 2.777972 0.000000 2.886838 2.802426 3.108744 2.065195 3.090960 3.171425 2.144829 1.012484 4.019598 4.220795 2.577506 0.000000 1.647140 2.413597 2.410831 2.668188 3.061708 4.430774 4.866561 3.965666 2.726106 5.173882 5.922217 4.412008 0.000000 2.290477 3.331377 2.719728 2.928509 2.947161 4.310668 4.964382 4.264329 2.365246 4.909019 6.043159 4.856670 1.111642 0.000000 2.279530 2.760116 3.317633 2.877722 3.023522 4.315744 4.860537 4.119783 2.608109 4.961686 5.904320 4.651604 1.106091 1.769836 0.000000 2.627356 2.973011 3.066940 4.009381 4.549445 5.911893 6.254989 5.219879 4.196315 6.668200 7.281700 5.478907 1.494468 2.145073 2.093718 0.000000 3.113058 3.026938 3.706235 4.504072 5.144158 6.454227 6.694347 5.605447 4.872899 7.242591 7.676710 5.756918 2.229590 3.098207 2.439894 1.095229 0.000000 3.192412 3.572775 3.094162 4.689107 5.344398 6.686275 6.933735 5.818928 5.048201 7.480275 7.928963 5.959977 2.492426 2.823313 3.357163 1.363881 2.016120 0.000000 3.552161 4.281048 3.121773 4.818990 5.303556 6.602047 6.947358 5.955865 4.942881 7.315017 7.943626 6.192376 2.918569 2.721379 3.920064 2.359736 3.286498 1.397978 0.000000 2.976385 3.874919 2.324645 4.059073 4.561620 5.780392 6.069317 5.117360 4.320132 6.515584 7.033694 5.371446 2.736399 2.426368 3.820239 2.730973 3.721171 2.081790 1.103842 0.000000 4.120745 4.965116 3.877434 5.211980 5.433831 6.744321 7.290207 6.444780 4.882197 7.323695 8.326722 6.825236 3.118576 2.628703 3.960817 2.655824 3.634471 2.077096 1.106448 1.796285 0.000000 4.421848 5.040045 3.794269 5.723320 6.286571 7.543334 7.803303 6.766998 5.979208 8.276149 8.756559 6.901551 3.971577 3.810503 4.981218 3.260002 4.030877 2.018124 1.098694 1.787955 1.790559 0.000000 C6H12BN2O(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 0 126.88799999999999 AuxInfo=1/0/N:19,13,6,7,16,4,1,5,8,18/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nB4HHC3NC3C3NHHHHCHHC3HOCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;s13;s13;s13;s16;s16;s18;s19;s19;s19;/rC:-.2682,-.7698,-.2028;-.2664,-1.7283,-.9786;-.5939,-1.1678,.9202;1.2581,-.3072,-.0491;1.7493,.9453,-.0381;3.1196,.9607,.1463;3.4977,-.3382,.2514;2.3424,-1.0856,.1255;1.1479,1.7514,-.1594;3.7013,1.8759,.1832;4.4764,-.7831,.3986;2.2718,-2.0953,.151;-1.1978,.4842,-.7284;-1.1732,1.3246,-.0012;-.7928,.8903,-1.6742;-2.6132,.0966,-1.011;-2.825,-.4323,-1.9464;-3.4305,-.3709,-.0243;-3.3557,.2555,1.2232;-2.3778,.0964,1.7098;-3.5397,1.3436,1.1431;-4.1372,-.186,1.857; 3.8761629 0.5227226 0.5116018 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= 537 537 537 537 537 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -445.159626203073 -445.216442144219 -0.056815941146 -445.392573246266 -0.176131102048 -445.393010684678 -0.000437438412 -445.393046052135 -0.000035367457 -445.393050926870 -0.000004874735 -445.393051396825 -0.000000469955 -445.393051476963 -0.000000080138 -445.393051497572 -0.000000020609 -445.393051501045 -0.000000003474 -445.393051501401 -0.000000000355 -445.393051501449 -0.000000000048 -445.393051501455 -0.000000000006 -445.393051501 13 0.7542 4.429806784611e+02 -2.036142873333e+03 6.481048029331e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572269066 LenY= 1571976926 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. 0.7542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B H H C N C C N H H H H C H H C H O C H H H 11 1 1 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 0.04280 -0.00053 -0.00105 0.00877 -0.00068 -0.00008 0.00058 0.00750 -0.00003 -0.00001 0.00004 -0.00003 -0.01850 0.00963 0.00207 0.14617 -0.00746 0.02459 0.00449 0.00191 0.00256 -0.00040 61.39767 -2.38154 -4.70033 9.86410 -0.21923 -0.08778 0.65144 2.42280 -0.12271 -0.03503 0.20067 -0.11311 -20.80109 43.03911 9.25161 164.32048 -33.34270 -14.90589 5.04567 8.53987 11.46169 -1.80488 21.90821 -0.84979 -1.67720 3.51976 -0.07823 -0.03132 0.23245 0.86452 -0.04379 -0.01250 0.07160 -0.04036 -7.42235 15.35742 3.30121 58.63363 -11.89750 -5.31879 1.80042 3.04724 4.08982 -0.64403 20.48006 -0.79440 -1.56786 3.29031 -0.07313 -0.02928 0.21730 0.80816 -0.04093 -0.01168 0.06694 -0.03773 -6.93850 14.35630 3.08601 54.81141 -11.12193 -4.97207 1.68305 2.84860 3.82321 -0.60204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.002835 0.001425 0.000191 0.008913 0.001391 0.001358 0.001591 0.004789 0.002740 0.000879 0.000884 0.001094 0.046895 0.003421 0.013714 -0.210685 -0.042777 -0.159698 -0.009815 -0.005074 -0.006232 -0.003101 0.010861 0.004256 -0.002385 -0.002581 -0.001893 -0.000520 -0.000617 -0.002837 -0.000637 -0.000359 -0.000413 0.000187 -0.021457 -0.002472 -0.006909 0.680505 0.007110 0.394106 -0.012516 -0.005561 -0.003053 -0.004786 -0.013696 -0.005682 0.002194 -0.006332 0.000502 -0.000838 -0.000974 -0.001952 -0.002103 -0.000520 -0.000471 -0.001280 -0.025438 -0.000949 -0.006806 -0.469820 0.035667 -0.234408 0.022331 0.010634 0.009286 0.007887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.027142 -0.006657 -0.003135 0.005023 0.001003 0.000496 0.000779 -0.003688 0.002068 0.000425 -0.000181 -0.001430 -0.022644 0.010086 0.007154 -0.602610 -0.012095 -0.406923 0.003119 0.000503 -0.001990 -0.000239 0.014555 0.000054 0.003871 -0.004706 0.000383 0.000252 -0.000276 -0.004074 0.001053 0.000217 0.000212 0.000422 0.028572 0.010299 -0.008932 0.115345 0.030717 0.161959 -0.001144 0.003441 -0.005416 -0.005771 -0.017401 0.002236 -0.005906 -0.002081 0.002166 -0.000035 -0.000543 0.001342 0.000267 0.000051 -0.000090 -0.000020 -0.007681 0.007670 -0.003723 -0.207442 0.039323 -0.275683 0.002343 0.000093 0.008053 -0.000581 -0.1271 0.373 0.9191 0.7856 0.6035 -0.1363 -0.6055 0.7047 -0.3697 -0.0228 -0.0205 0.0433 -3.899 -3.517 7.415 -1.391 -1.255 2.646 -1.3 -1.173 2.474 1 B 11 -0.3105 -0.3693 0.8759 0.7236 0.5057 0.4698 -0.6164 0.7797 0.1102 -0.0066 -0.0032 0.0098 -3.545 -1.703 5.248 -1.265 -0.608 1.873 -1.182 -0.568 1.75 2 H 1 0.0844 0.8403 0.5355 0.8676 0.2024 -0.4543 0.4901 -0.5029 0.7119 -0.0065 -0.0026 0.009 -3.449 -1.37 4.818 -1.231 -0.489 1.719 -1.15 -0.457 1.607 3 H 1 0.2186 0.1733 0.9603 -0.3757 0.9232 -0.0811 0.9006 0.3431 -0.2669 -0.0078 -0.0044 0.0122 -1.044 -0.596 1.64 -0.372 -0.213 0.585 -0.348 -0.199 0.547 4 C 13 -0.1464 0.8642 -0.4814 0.756 -0.2161 -0.6179 0.638 0.4544 0.6217 -0.0033 8.0E-4 0.0025 -0.126 0.031 0.096 -0.045 0.011 0.034 -0.042 0.01 0.032 5 N 14 -0.1737 0.3147 0.9332 -0.1879 0.9196 -0.3451 0.9667 0.2353 0.1006 -9.0E-4 -6.0E-4 0.0015 -0.12 -0.082 0.202 -0.043 -0.029 0.072 -0.04 -0.027 0.067 6 C 13 -0.0949 0.6348 0.7669 -0.3419 0.7027 -0.624 0.9349 0.3214 -0.1503 -0.0014 -5.0E-4 0.0019 -0.186 -0.069 0.255 -0.067 -0.025 0.091 -0.062 -0.023 0.085 7 C 13 0.4753 0.8107 0.342 0.2025 -0.479 0.8541 0.8562 -0.3367 -0.3918 -0.0044 -0.0037 0.0081 -0.171 -0.142 0.313 -0.061 -0.051 0.112 -0.057 -0.047 0.104 8 N 14 -0.2668 0.1743 0.9479 -0.3639 0.8925 -0.2666 0.8924 0.416 0.1747 -0.0023 -0.0016 0.0039 -1.254 -0.833 2.086 -0.447 -0.297 0.744 -0.418 -0.278 0.696 9 H 1 -0.199 0.1794 0.9634 -0.2557 0.9395 -0.2278 0.946 0.2917 0.1411 -6.0E-4 -5.0E-4 0.001 -0.296 -0.26 0.556 -0.106 -0.093 0.198 -0.099 -0.087 0.186 10 H 1 -0.0616 0.516 0.8544 0.2008 0.8449 -0.4958 0.9777 -0.141 0.1557 -5.0E-4 -4.0E-4 9.0E-4 -0.288 -0.215 0.503 -0.103 -0.077 0.18 -0.096 -0.072 0.168 11 H 1 -0.3018 -0.2581 0.9178 0.5071 0.7717 0.3838 0.8073 -0.5812 0.102 -0.0014 -8.0E-4 0.0022 -0.754 -0.407 1.161 -0.269 -0.145 0.414 -0.252 -0.136 0.387 12 H 1 -0.3336 -0.0226 0.9425 0.2481 0.9624 0.1109 0.9095 -0.2708 0.3154 -0.0354 -0.0282 0.0635 -4.746 -3.781 8.527 -1.693 -1.349 3.043 -1.583 -1.261 2.844 13 C 13 -0.6154 0.7875 0.0327 -0.4071 -0.3531 0.8424 0.675 0.5051 0.5379 -0.01 -0.0091 0.0192 -5.354 -4.877 10.231 -1.91 -1.74 3.651 -1.786 -1.627 3.413 14 H 1 0.1512 0.5269 0.8364 -0.4245 0.7987 -0.4265 0.8927 0.2905 -0.3444 -0.0108 -0.0087 0.0195 -5.744 -4.654 10.398 -2.05 -1.661 3.71 -1.916 -1.552 3.468 15 H 1 0.7731 0.2903 -0.564 0.4515 0.3727 0.8107 -0.4455 0.8814 -0.157 -0.5211 -0.5009 1.0221 -69.932 -67.22 137.153 -24.954 -23.986 48.939 -23.327 -22.422 45.749 16 C 13 0.8344 0.3715 -0.4072 -0.5217 0.7707 -0.3658 0.1779 0.5177 0.8369 -0.0632 -0.0034 0.0665 -33.695 -1.798 35.493 -12.023 -0.641 12.665 -11.24 -0.6 11.839 17 H 1 0.8812 0.3502 -0.3176 0.154 0.4225 0.8932 -0.447 0.8359 -0.3184 -0.3798 -0.3369 0.7167 27.481 24.379 -51.86 9.806 8.699 -18.505 9.167 8.132 -17.299 18 O 17 -0.5448 0.8356 -0.0696 0.838 0.5455 -0.0106 -0.0291 0.0641 0.9975 -0.0147 -0.0078 0.0225 -1.979 -1.043 3.021 -0.706 -0.372 1.078 -0.66 -0.348 1.008 19 C 13 0.7713 -0.6174 -0.1545 0.6024 0.7866 -0.1356 0.2053 0.0115 0.9786 -0.0062 -0.0052 0.0114 -3.29 -2.77 6.06 -1.174 -0.988 2.162 -1.097 -0.924 2.021 20 H 1 0.8485 -0.3275 0.4156 0.4591 0.8462 -0.2706 -0.2631 0.4204 0.8684 -0.0081 -0.0067 0.0148 -4.331 -3.579 7.91 -1.545 -1.277 2.823 -1.445 -1.194 2.639 21 H 1 PT3101.900S 2024-09-19T19:47:01.000 -19.24099 -14.52333 -14.52202 -10.37088 -10.35940 -10.35827 -10.30179 -10.28692 -10.23525 -6.75856 -1.17544 -1.13056 -1.03903 -0.90004 -0.81803 -0.78400 -0.76649 -0.74710 -0.69125 -0.63839 -0.60926 -0.57887 -0.57027 -0.56652 -0.55815 -0.55409 -0.52812 -0.50875 -0.45234 -0.44016 -0.43453 -0.41919 -0.38625 -0.37689 -0.36902 -0.34568 -0.32027 -0.19986 0.06438 0.06643 0.08647 0.10727 0.12442 0.13961 0.14631 0.15003 0.16310 0.18587 0.19180 0.20094 0.20794 0.21187 0.21611 0.22718 0.23163 0.23683 0.23922 0.26413 0.27149 0.27942 0.29576 0.30118 0.30879 0.31724 0.32429 0.33542 0.33847 0.35762 0.36378 0.37398 0.38036 0.38669 0.39553 0.41680 0.42826 0.43160 0.44054 0.44402 0.45069 0.45602 0.45814 0.46953 0.48356 0.48465 0.48709 0.49477 0.49880 0.51033 0.51747 0.52798 0.54018 0.54938 0.55363 0.56480 0.57163 0.57850 0.58283 0.59642 0.60346 0.61194 0.62964 0.64590 0.66327 0.66995 0.68256 0.68895 0.70572 0.72003 0.72647 0.73537 0.73813 0.74162 0.75406 0.77195 0.78025 0.79993 0.80745 0.81676 0.83130 0.83877 0.86151 0.87000 0.89454 0.90996 0.91934 0.93121 0.94991 0.95988 0.97687 0.98804 0.99519 1.00441 1.01235 1.01979 1.02378 1.05385 1.06315 1.06770 1.07644 1.08826 1.09121 1.11036 1.12165 1.13206 1.14394 1.14809 1.16089 1.17285 1.17770 1.18793 1.21401 1.21513 1.24950 1.25479 1.26057 1.27470 1.30152 1.30371 1.32083 1.33258 1.35088 1.35295 1.36562 1.36800 1.37405 1.38786 1.39853 1.40721 1.42820 1.43515 1.45770 1.45945 1.47643 1.49697 1.50814 1.51254 1.52637 1.53618 1.53760 1.55802 1.56063 1.57021 1.57951 1.58723 1.60305 1.61197 1.62127 1.63109 1.64744 1.65679 1.67362 1.70478 1.71021 1.73349 1.74786 1.75161 1.78102 1.79485 1.81602 1.81960 1.83832 1.86052 1.87430 1.88069 1.90313 1.92067 1.92763 1.97209 1.99247 2.00810 2.02198 2.03328 2.06081 2.09329 2.11292 2.13270 2.15670 2.17087 2.19179 2.20756 2.21663 2.25133 2.27820 2.28919 2.29327 2.30533 2.32551 2.33726 2.36389 2.36800 2.40451 2.41900 2.44283 2.49936 2.50104 2.52288 2.53577 2.57913 2.59721 2.60240 2.63052 2.63472 2.66747 2.68953 2.69025 2.71618 2.72111 2.74883 2.75306 2.77721 2.79324 2.82347 2.84184 2.85560 2.87880 2.88484 2.90409 2.91560 2.92783 2.94651 2.96407 2.97003 2.97478 2.98989 3.00061 3.01636 3.02500 3.02976 3.03918 3.04530 3.06915 3.07494 3.08860 3.09576 3.10772 3.11454 3.12547 3.13794 3.15941 3.17242 3.18827 3.19262 3.19932 3.20490 3.22721 3.23296 3.26208 3.26543 3.27429 3.28416 3.29108 3.30845 3.32976 3.33812 3.36269 3.36744 3.38342 3.39260 3.41110 3.42918 3.44124 3.44384 3.45237 3.46716 3.48569 3.48870 3.50539 3.53422 3.54537 3.54979 3.57289 3.58150 3.58500 3.59707 3.60698 3.60869 3.62221 3.63755 3.65611 3.68127 3.69783 3.71370 3.72512 3.73290 3.73655 3.75016 3.75872 3.76210 3.77521 3.79363 3.82646 3.83360 3.84965 3.86292 3.86771 3.88189 3.89318 3.90640 3.91044 3.93267 3.94505 3.95280 3.96117 3.96996 3.98546 3.99484 4.00299 4.00801 4.01869 4.05721 4.07275 4.10106 4.11631 4.12484 4.14281 4.16412 4.17754 4.19002 4.20088 4.21419 4.22409 4.23123 4.24446 4.25005 4.28206 4.28927 4.29362 4.32013 4.33791 4.35084 4.36331 4.37936 4.39223 4.39839 4.40859 4.42319 4.42975 4.45119 4.46456 4.47658 4.51555 4.52081 4.53977 4.55111 4.57653 4.60770 4.62264 4.65898 4.66586 4.67799 4.68607 4.70173 4.73234 4.75428 4.76425 4.78440 4.80264 4.80665 4.81583 4.83515 4.83866 4.86223 4.87040 4.88030 4.92133 4.94637 4.97128 4.98881 5.00170 5.01645 5.02539 5.03948 5.05144 5.07548 5.07734 5.09560 5.11783 5.15345 5.15819 5.16792 5.19186 5.19468 5.23810 5.25404 5.27885 5.31511 5.32960 5.36717 5.37518 5.38291 5.41302 5.43852 5.46997 5.48754 5.49334 5.50678 5.53686 5.54891 5.56079 5.57485 5.60945 5.62382 5.68022 5.70047 5.72395 5.74742 5.77225 5.78546 5.79157 5.85662 5.85900 5.95436 6.05860 6.14641 6.22154 6.22427 6.35733 6.50245 6.52458 6.61596 6.73026 6.85350 6.87431 6.91145 6.97919 7.09580 7.37767 7.49419 15.90940 22.96037 23.02739 23.42072 23.51356 23.63393 23.68540 32.96922 33.02940 44.30989 -19.23737 -14.52332 -14.52193 -10.37077 -10.35939 -10.35827 -10.30182 -10.27606 -10.23535 -6.75758 -1.17531 -1.12027 -1.03890 -0.89986 -0.80450 -0.78389 -0.76402 -0.74673 -0.68949 -0.62536 -0.60911 -0.57860 -0.56953 -0.56371 -0.55804 -0.54765 -0.51749 -0.50012 -0.45023 -0.43499 -0.42865 -0.41045 -0.37588 -0.37139 -0.35883 -0.33622 -0.31952 0.06296 0.06557 0.08087 0.08923 0.10723 0.12451 0.13998 0.14661 0.15003 0.16463 0.18617 0.19255 0.20301 0.20913 0.21197 0.21790 0.22737 0.23203 0.23872 0.24037 0.26485 0.27198 0.28154 0.29621 0.30436 0.30949 0.31781 0.32544 0.33840 0.34076 0.36212 0.36483 0.37676 0.38402 0.39153 0.39657 0.41952 0.42888 0.43461 0.44207 0.44438 0.45172 0.45834 0.46269 0.47012 0.48472 0.48595 0.48803 0.49665 0.49983 0.51231 0.51839 0.53057 0.54100 0.55140 0.55621 0.56715 0.57344 0.57973 0.58482 0.59676 0.60402 0.61273 0.63334 0.64941 0.66414 0.67062 0.68348 0.69154 0.70701 0.72071 0.72774 0.73621 0.73949 0.74205 0.75487 0.77225 0.78194 0.80258 0.80852 0.81954 0.83487 0.83909 0.86309 0.87010 0.89663 0.91227 0.92016 0.93436 0.95067 0.96084 0.97782 0.98927 0.99642 1.00528 1.01403 1.02125 1.02847 1.05545 1.06404 1.06884 1.07938 1.08922 1.09464 1.11275 1.12218 1.13275 1.14507 1.15268 1.16252 1.17745 1.17936 1.18945 1.21548 1.21923 1.25292 1.25714 1.26221 1.27714 1.30291 1.30563 1.32361 1.33487 1.35180 1.35368 1.36656 1.37013 1.37710 1.38834 1.40115 1.40874 1.42985 1.43825 1.45860 1.46332 1.48008 1.50067 1.51094 1.51412 1.52849 1.53769 1.53961 1.55874 1.56193 1.57153 1.58015 1.58787 1.60369 1.61798 1.62757 1.63264 1.65215 1.66105 1.67843 1.70758 1.71152 1.73560 1.74999 1.75414 1.78538 1.79881 1.81716 1.82383 1.84168 1.86547 1.87683 1.88246 1.90424 1.92251 1.92876 1.97529 1.99942 2.01130 2.02587 2.03789 2.06427 2.09652 2.11531 2.13608 2.16116 2.17615 2.19372 2.21592 2.21909 2.25247 2.27993 2.29048 2.29660 2.30740 2.32817 2.33945 2.36645 2.37076 2.40663 2.42047 2.44579 2.50065 2.50613 2.52600 2.54037 2.57949 2.59883 2.60582 2.63328 2.63531 2.67077 2.69085 2.69301 2.71845 2.72498 2.74929 2.75769 2.77871 2.79597 2.82913 2.84426 2.85986 2.88179 2.88982 2.90600 2.91697 2.92941 2.95208 2.96768 2.97555 2.97691 2.99243 3.00453 3.01893 3.02689 3.03342 3.04606 3.04961 3.07179 3.07903 3.09317 3.09843 3.11114 3.12034 3.12853 3.14476 3.16096 3.17368 3.19251 3.19458 3.20242 3.21011 3.23003 3.23785 3.26519 3.26803 3.27715 3.28652 3.30040 3.31507 3.33490 3.34513 3.36682 3.37072 3.39244 3.39718 3.42553 3.43072 3.44359 3.44997 3.45595 3.46934 3.48762 3.49089 3.50896 3.53643 3.54907 3.55216 3.57537 3.58438 3.58862 3.59976 3.60750 3.61650 3.62385 3.64168 3.66117 3.68491 3.69899 3.71538 3.72875 3.73727 3.73853 3.75160 3.76195 3.76508 3.77804 3.79742 3.82751 3.83409 3.85205 3.86428 3.86959 3.88241 3.89668 3.91061 3.91593 3.93621 3.94634 3.95502 3.96354 3.97136 3.98765 3.99572 4.00406 4.00920 4.02239 4.05954 4.07360 4.10194 4.12111 4.12736 4.14467 4.16489 4.17945 4.19348 4.20254 4.21548 4.22532 4.23198 4.24724 4.25100 4.28408 4.29110 4.29417 4.32108 4.33973 4.35330 4.36442 4.38041 4.39309 4.40136 4.40912 4.42376 4.43182 4.45227 4.46632 4.47897 4.51680 4.52145 4.54055 4.55181 4.57953 4.60931 4.62466 4.66353 4.66620 4.68028 4.68939 4.70356 4.73403 4.75507 4.76507 4.78575 4.80379 4.80852 4.81648 4.83751 4.84295 4.86350 4.87282 4.88489 4.92396 4.94836 4.97614 4.99102 5.00500 5.01884 5.02676 5.03997 5.05375 5.07653 5.07910 5.09894 5.11941 5.15605 5.15927 5.16914 5.19393 5.19522 5.24039 5.25435 5.28310 5.31591 5.33130 5.36923 5.37604 5.38438 5.41519 5.43924 5.47127 5.48897 5.49372 5.51053 5.53875 5.55117 5.56339 5.57911 5.61021 5.62437 5.68163 5.70102 5.72796 5.75275 5.77299 5.78562 5.79172 5.85795 5.86035 5.95440 6.06762 6.15477 6.22192 6.23321 6.35738 6.50284 6.52963 6.62194 6.73037 6.86349 6.87601 6.92371 6.97949 7.10735 7.38124 7.49944 15.91093 22.96123 23.04486 23.42099 23.51375 23.63394 23.68540 32.96928 33.02945 44.31331 2-A. 8.1238 2.0199 1.4437 8.4947 -54.1507 -56.0611 -64.2151 -3.4637 -2.5401 -0.0954 3.9915 2.0812 -6.0728 -3.4637 -2.5401 -0.0954 97.8858 7.4144 1.9793 31.2565 -3.2926 22.8012 -9.3702 0.3852 4.3491 -5.2432 -2277.3673 -253.4221 -249.3085 -32.4427 -32.1817 -6.8727 -4.4260 -9.2631 0.0428 -394.9019 -448.0481 -97.8442 3.4425 -0.6847 6.5394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BERON211 GRUFOR 2024-09-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-445.3930515 S2=0.754191 S2-1=0. S2A=0.750013 RMSD=5.313e-09 Dipole=-3.1762446,0.7553417,-0.7144395 Quadrupole=2.1808207,-0.8618613,-1.3189594,2.5382758,1.1669777,3.8173549 PG=C01 [X(C6H12B1N2O1)] 0 2.2921481252 -0.6051861091 0.3474921938 0 2.3892236744 -1.8332937465 0.2927584226 0 2.8561507456 -0.1174819258 -0.63728022 0 0.7401579004 -0.2628085003 0.1446276999 0 -0.0075862003 0.6319452841 0.8157317679 0 -1.3063931633 0.6769241581 0.3433563475 0 -1.3702826021 -0.2311594658 -0.6627794344 0 -0.1095377872 -0.7885743518 -0.7574249823 0 0.3777741805 1.18204425 1.5741229523 0 -2.0635727669 1.3355279536 0.7560447586 0 -2.195454187 -0.5234205704 -1.3040640778 0 0.1842887304 -1.5082779766 -1.4061285948 0 2.8372722371 0.0225660366 1.7694050728 0 2.7337396802 1.1293523064 1.7767083781 0 2.220607353 -0.3447666016 2.6109678052 0 4.2472220764 -0.3590882753 2.0853411999 0 4.4327404655 -1.3652471142 2.4761783075 0 5.2811213152 0.0180592021 1.2797455038 0 5.2514161654 1.3157301328 0.760602602 0 4.4132137127 1.4626323092 0.0575360877 0 5.1779691567 2.0730368908 1.5639205066 0 6.1939435677 1.4713323036 0.2178706531