Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 29-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 40 41 219 (5D, 7F) def2SVP 66 66 C1[X(C8H13BNO)] C1[X(C8H13BNO)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 136.90269999999998 0 2 AuxInfo=1/0/N:3,2,4,1,5,8,11;12,18,15,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:24nC3C3C3C3C3HHBHHNC3HHC3HOCHHHHHH/rB:s1;s2;s3;s4;s3;s4;;s8;s8;s1s5s8;;s12;s12;s12;s15;s15;s17;s18;s18;s18;s2;s1;s5;/rC:.8497,-.1334,1.3455;1.712,.8389,1.0567;2.4278,.8961,-.2062;2.1412,-.1668,-1.114;1.2621,-1.1599,-.8497;3.142,1.6855,-.4246;2.6517,-.2046,-2.0803;-.3087,-2.1806,.7467;-.7839,-2.9509,-.2311;-1.0686,-2.1117,1.7472;.5578,-1.2174,.419;-2.6338,-.9857,-.5787;-2.0102,-1.4533,-1.4542;-2.9731,-1.8465,.2356;-2.1948,.1177,-.0409;-2.4904,.3906,1.0036;-1.5085,1.0415,-.6804;-1.2989,2.3148,-.0839;-.8132,2.9213,-.8486;-2.2652,2.7794,.1899;-.6309,2.2459,.7813;1.8861,1.5994,1.8213;.2931,-.1881,2.2806;1.0536,-1.9797,-1.5353; /usr/local/CompChem/Gaussian/g16/g16 Output=41_OMe_a.log chk=41_OMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 1 1 11 1 1 14 12 1 1 12 1 16 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 3 1 1 2 0 1 1 0 1 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 8 8 8 9 10 12 12 12 15 15 17 18 18 18 2 11 23 3 22 4 6 5 7 11 24 9 10 11 13 14 13 14 15 16 17 18 19 20 21 1.3313 1.4555 1.0896 1.4528 1.0923 1.4269 1.0868 1.3524 1.0936 1.4522 1.0889 1.3323 1.2583 1.3364 2.2897 2.4459 1.1721 1.2325 1.3036 1.1193 1.3166 1.4216 1.0902 1.1066 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 11 1 1 3 2 2 4 3 3 5 4 4 11 9 9 10 8 8 1 1 5 13 13 14 9 10 12 12 16 15 17 17 17 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 9 10 11 11 11 12 12 12 13 14 15 15 15 17 18 18 18 18 18 18 11 23 23 3 22 22 4 6 6 5 7 7 11 24 24 10 11 11 13 14 5 8 8 14 15 15 12 12 16 17 17 18 19 20 21 20 21 21 122.3957 123.6199 113.9809 122.4404 117.3816 120.1662 115.1379 121.8124 123.0392 123.5907 119.6177 116.7908 120.9994 123.6633 115.3055 113.5667 117.9068 123.1648 101.8252 89.1233 115.4259 120.7147 123.859 111.1768 117.8151 114.2859 98.4462 105.6479 120.1596 124.6843 114.8257 120.0988 105.64 110.558 111.4071 109.2106 108.5031 111.3214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 11 11 23 23 2 2 23 23 1 1 22 22 2 2 6 6 3 3 7 7 4 4 24 24 10 11 9 11 9 9 10 10 8 8 14 15 13 15 13 13 14 14 12 16 15 15 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 10 12 12 12 12 12 12 12 12 15 15 17 17 17 2 2 2 2 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 9 9 10 10 11 11 11 11 13 14 13 13 14 14 15 15 15 15 17 17 18 18 18 3 22 3 22 5 8 5 8 4 6 4 6 5 7 5 7 11 24 11 24 1 8 1 8 13 13 14 14 1 5 1 5 12 12 9 9 10 10 16 17 16 17 18 18 19 20 21 0.1028 -178.6474 -179.1758 2.074 -0.5782 179.6326 178.7644 -1.0248 -0.094 -178.9506 178.6223 -0.2342 0.6531 -179.0163 179.4939 -0.1754 -1.1964 -179.0451 178.4816 0.6329 1.1054 -179.1128 179.1248 -1.0934 88.952 -66.0587 -43.7111 109.8034 163.9508 -15.82 11.5037 -168.2671 -50.2499 -47.6038 -39.1431 95.5319 84.0336 -52.3359 -156.3107 30.6411 -22.9848 163.967 167.8411 -5.5377 -173.6976 -55.668 68.6742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 230 A 219 A 366 230 592.7368419821 24 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 21 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00526 0.00755 0.01058 0.01218 0.01497 0.01554 0.01667 0.01804 0.01888 0.01952 0.02181 0.02303 0.02355 0.02451 0.02503 0.02979 0.03745 0.03873 0.04702 0.09422 0.10059 0.10544 0.11425 0.14205 0.15892 0.15972 0.15995 0.16000 0.16000 0.16003 0.16029 0.16057 0.16188 0.16434 0.18970 0.19361 0.21247 0.21743 0.22066 0.23166 0.23723 0.25100 0.28664 0.29346 0.31621 0.32981 0.33423 0.34399 0.34544 0.34805 0.34858 0.34950 0.35161 0.35455 0.36415 0.37782 0.40505 0.40862 0.43875 0.45207 0.52102 0.54073 0.57955 0.63012 0.68500 -8.49016629e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.58426 2.65171 2.05874 2.66905 2.06307 2.67385 2.05898 2.57963 2.06278 2.65065 2.05756 2.27568 2.27727 2.69579 5.79076 6.07095 2.06265 2.05843 2.52207 2.07677 2.53978 2.65757 2.07239 2.08644 2.08504 2.13156 2.14404 2.00749 2.11218 2.06322 2.10778 2.04142 2.12066 2.12109 2.11317 2.10709 2.06292 2.13173 2.14460 2.00685 2.15111 2.06646 2.06338 1.64669 1.58483 2.03587 2.12255 2.12455 2.08068 2.11186 2.09065 1.55660 1.48501 2.12187 2.14380 2.01719 2.03124 1.87044 1.94331 1.94629 1.90118 1.89157 1.90951 0.00974 -3.13106 3.13531 -0.00549 -0.02941 3.13433 3.12704 0.00760 0.00950 -3.13431 -3.13291 0.00647 -0.00801 3.12852 3.13579 -0.01086 -0.01279 3.12446 3.13374 -0.01219 0.03093 -3.13284 -3.10664 0.01278 1.46249 -1.75237 -1.34183 1.87290 -3.12670 0.03816 -0.05464 3.11023 -0.09857 -0.16438 -1.69588 1.44424 1.75524 -1.38490 -3.13664 -0.02371 0.00347 3.11640 3.05216 -0.11650 3.03587 -1.16986 0.96840 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00000 0.00003 -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 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00282 0.00121 0.00006 -0.00002 -0.00002 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00024 0.00014 0.00010 -0.00023 0.00001 0.00001 -0.00000 -0.00001 -0.00019 -0.00012 0.00031 -0.00034 0.00018 0.00012 -0.00008 -0.00004 0.00000 -0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00001 -0.00004 -0.00005 0.00017 -0.00002 0.00020 -0.00004 -0.00003 0.00002 0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00005 -0.00002 0.00000 0.00003 0.00005 -0.00017 0.00002 -0.00019 0.00045 0.00041 -0.00002 0.00002 0.00023 0.00046 0.00018 0.00041 -0.00089 -0.00080 0.00046 0.00052 0.00044 0.00039 0.00002 -0.00015 0.00008 -0.00010 -0.00047 -0.00064 -0.00046 -0.00046 -0.00048 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00001 0.00054 -0.00013 -0.00010 0.00009 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00010 -0.00006 -0.00003 0.00006 0.00017 -0.00001 0.00002 -0.00002 0.00002 0.00009 -0.00011 -0.00021 0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00003 0.00002 -0.00006 0.00002 -0.00001 0.00000 -0.00009 -0.00000 -0.00006 0.00003 0.00006 -0.00002 0.00003 -0.00006 0.00009 0.00006 -0.00000 -0.00004 -0.00006 0.00001 -0.00003 0.00005 0.00004 0.00007 -0.00004 -0.00001 -0.00003 0.00005 -0.00006 0.00003 -0.00042 -0.00028 0.00000 -0.00013 -0.00008 -0.00017 0.00005 -0.00004 0.00060 0.00049 -0.00038 -0.00047 0.00011 0.00020 -0.00001 0.00007 -0.00010 -0.00002 -0.00024 -0.00017 -0.00024 -0.00019 -0.00021 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00337 0.00108 -0.00003 0.00007 -0.00001 -0.00000 0.00007 -0.00004 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00013 0.00007 0.00007 -0.00017 0.00017 0.00000 0.00002 -0.00002 -0.00017 -0.00003 0.00020 -0.00055 0.00019 0.00007 -0.00003 -0.00004 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00004 -0.00005 -0.00001 -0.00005 -0.00001 0.00001 0.00014 0.00001 0.00014 0.00006 0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00000 0.00003 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00011 -0.00004 -0.00017 0.00003 0.00012 -0.00001 -0.00011 0.00015 0.00029 0.00023 0.00037 -0.00028 -0.00031 0.00008 0.00005 0.00056 0.00059 0.00002 -0.00008 -0.00002 -0.00012 -0.00071 -0.00081 -0.00070 -0.00065 -0.00069 2.58426 2.65170 2.05874 2.66903 2.06308 2.67384 2.05898 2.57964 2.06278 2.65063 2.05756 2.27569 2.27726 2.69575 5.79413 6.07203 2.06261 2.05850 2.52206 2.07677 2.53985 2.65754 2.07240 2.08644 2.08505 2.13156 2.14405 2.00748 2.11218 2.06322 2.10779 2.04143 2.12067 2.12108 2.11316 2.10708 2.06293 2.13173 2.14461 2.00684 2.15097 2.06653 2.06344 1.64653 1.58501 2.03587 2.12257 2.12453 2.08050 2.11183 2.09085 1.55605 1.48520 2.12194 2.14377 2.01715 2.03122 1.87046 1.94333 1.94628 1.90120 1.89157 1.90947 0.00969 -3.13106 3.13526 -0.00550 -0.02940 3.13447 3.12705 0.00774 0.00955 -3.13428 -3.13290 0.00645 -0.00804 3.12852 3.13579 -0.01083 -0.01280 3.12451 3.13370 -0.01217 0.03095 -3.13295 -3.10668 0.01261 1.46251 -1.75224 -1.34185 1.87279 -3.12656 0.03845 -0.05441 3.11060 -0.09886 -0.16468 -1.69580 1.44429 1.75579 -1.38431 -3.13663 -0.02379 0.00345 3.11629 3.05145 -0.11730 3.03518 -1.17051 0.96770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.001710 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.228187e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 8 8 8 9 10 12 12 12 15 15 17 18 18 18 2 11 23 3 22 4 6 5 7 11 24 9 10 11 13 14 13 14 15 16 17 18 19 20 21 1.3675 1.4032 1.0894 1.4124 1.0917 1.4149 1.0896 1.3651 1.0916 1.4027 1.0888 1.2042 1.2051 1.4266 3.0643 3.2126 1.0915 1.0893 1.3346 1.099 1.344 1.4063 1.0967 1.1041 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 11 1 1 3 2 2 4 3 3 5 4 4 11 9 9 10 8 8 1 1 5 13 13 14 9 10 12 12 16 15 17 17 17 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 9 10 11 11 11 12 12 12 13 14 15 15 15 17 18 18 18 18 18 18 11 23 23 3 22 22 4 6 6 5 7 7 11 24 24 10 11 11 13 14 5 8 8 14 15 15 12 12 16 17 17 18 19 20 21 20 21 21 122.1293 122.8443 115.0207 121.019 118.2139 120.7671 116.965 121.5051 121.5298 121.0757 120.7273 118.1964 122.1391 122.8766 114.9839 123.2494 118.3993 118.2229 94.3486 90.8043 116.6466 121.613 121.7278 119.2141 121.0007 119.7852 89.1867 85.0848 121.5741 122.8309 115.5763 116.3817 107.168 111.3433 111.5144 108.9297 108.3793 109.4067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 11 11 23 23 2 2 23 23 1 1 22 22 2 2 6 6 3 3 7 7 4 4 24 24 10 11 9 11 9 9 10 10 8 8 14 15 13 15 13 13 14 14 12 16 15 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 10 12 12 12 12 12 12 12 12 15 15 17 17 2 2 2 2 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 9 9 10 10 11 11 11 11 13 14 13 13 14 14 15 15 15 15 17 17 18 18 3 22 3 22 5 8 5 8 4 6 4 6 5 7 5 7 11 24 11 24 1 8 1 8 13 13 14 14 1 5 1 5 12 12 9 9 10 10 16 17 16 17 18 18 19 20 0.5582 -179.3962 179.64 -0.3144 -1.685 179.5839 179.1663 0.4352 0.5441 -179.5828 -179.5027 0.3705 -0.4592 179.2509 179.6677 -0.6222 -0.7327 179.0185 179.55 -0.6987 1.7722 -179.4982 -177.9973 0.7322 83.7942 -100.4031 -76.8814 107.309 -179.147 2.1864 -3.1305 178.2029 -5.6479 -9.4182 -97.1668 82.7487 100.5677 -79.3489 -179.7165 -1.3582 0.1986 178.5568 174.876 -6.6747 173.9427 -67.028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0170984846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90269999999998 AuxInfo=1/0/N:3,2,4,1,5,8,11;12,18,15,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:24nC3C3C3C3C3HHBHHNC3HHC3HOCHHHHHH/rB:s1;s2;s3;s4;s3;s4;;s8;s8;s1s5s8;;s12;s12;s12;s15;s15;s17;s18;s18;s18;s2;s1;s5;/rC:.8497,-.1334,1.3455;1.712,.8389,1.0567;2.4278,.8961,-.2062;2.1412,-.1668,-1.114;1.2621,-1.1599,-.8497;3.1421,1.6855,-.4246;2.6517,-.2046,-2.0803;-.3087,-2.1806,.7467;-.7839,-2.9509,-.2311;-1.0686,-2.1117,1.7472;.5578,-1.2174,.4191;-2.6338,-.9857,-.5787;-2.0102,-1.4533,-1.4541;-2.9731,-1.8465,.2356;-2.1948,.1177,-.0409;-2.4904,.3906,1.0036;-1.5085,1.0415,-.6804;-1.2989,2.3148,-.0839;-.8132,2.9213,-.8486;-2.2652,2.7794,.1899;-.6309,2.2459,.7813;1.8861,1.5994,1.8213;.2931,-.1881,2.2806;1.0536,-1.9798,-1.5353; 0.000000 1.331290 0.000000 2.440857 1.452762 0.000000 2.778125 2.430561 1.426875 0.000000 2.458182 2.798613 2.449506 1.352371 0.000000 3.420029 2.226249 1.086792 2.215408 3.436774 0.000000 3.871503 3.437038 2.185000 1.093580 2.087590 2.560176 0.000000 2.427267 3.646507 4.226387 3.676873 2.461227 5.312878 4.545380 0.000000 3.618330 4.717028 5.011432 4.133592 2.788599 6.078367 4.771254 1.332312 0.000000 2.784774 4.112743 5.008700 4.719281 3.616889 6.071680 5.668115 1.258259 2.167666 0.000000 1.455530 2.442792 2.890406 2.441501 1.452244 3.977054 3.414224 1.336412 2.286425 2.282323 0.000000 4.069882 4.988974 5.412912 4.874195 3.909229 6.365531 5.549924 2.930969 2.721182 3.021237 3.351980 0.000000 4.214192 5.041192 5.174252 4.359472 3.340607 6.120306 4.866701 2.875384 2.289651 3.401337 3.187386 1.172146 0.000000 4.333619 5.462183 6.073371 5.549596 4.425578 7.092646 6.300545 2.733427 2.495932 2.445933 3.591175 1.232500 1.984124 0.000000 3.354759 4.121666 4.690596 4.475882 3.773194 5.575642 5.268026 3.075718 3.382742 3.071849 3.093736 1.303631 2.121183 2.130768 0.000000 3.398229 4.226583 5.089966 5.123152 4.463229 5.953285 6.025487 3.381874 3.949932 2.972593 3.495598 2.102025 3.109852 2.414023 1.119310 0.000000 3.323519 3.664693 3.967381 3.868861 3.542772 4.701885 4.562869 3.722662 4.082400 4.003740 3.252869 2.320861 2.659802 3.365215 1.316625 2.055203 0.000000 3.557188 3.541855 3.989480 4.365068 4.383972 4.498273 5.093206 4.677541 5.292851 4.795886 4.022074 3.594481 4.072132 4.496829 2.373154 2.510986 1.421627 0.000000 4.112227 3.787196 3.875285 4.281923 4.578541 4.165432 4.826355 5.369247 5.904587 5.668763 4.540408 4.318812 4.575636 5.345306 3.228228 3.556452 2.011274 1.090202 0.000000 4.418439 4.509400 5.072233 5.458599 5.388972 5.550900 6.183371 5.360967 5.933599 5.270753 4.898630 3.860429 4.547945 4.680019 2.672645 2.533675 2.085736 1.106554 1.790780 0.000000 2.858573 2.746683 3.486014 4.134898 4.224107 4.000407 4.996920 4.438352 5.296647 4.484807 3.679484 4.037902 4.536943 4.746728 2.766080 2.636193 2.087411 1.095273 1.773711 1.818085 0.000000 2.074410 1.092339 2.213277 3.435152 3.890685 2.574653 4.366152 4.501192 5.660933 4.744293 3.415422 5.733478 5.935417 6.164467 4.724144 4.613471 4.253602 3.779704 4.020209 4.613828 2.799075 0.000000 1.089614 2.136801 3.452009 3.865109 3.417930 4.352614 4.957937 2.585599 3.886048 2.416412 2.143594 4.168780 4.566681 4.195284 3.416540 3.116665 3.677672 3.793422 4.547985 4.440971 3.004316 2.438012 0.000000 3.427805 3.885526 3.453340 2.155738 1.088911 4.362293 2.449900 2.665298 2.453686 3.911035 2.155604 3.937053 3.109794 4.400881 4.145491 4.962364 4.052574 5.107299 5.289290 6.053147 5.104938 4.976999 4.283688 0.000000 C8H13BNO(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90269999999998 AuxInfo=1/0/N:3,2,4,1,5,8,11;12,18,15,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:24nC3C3C3C3C3HHBHHNC3HHC3HOCHHHHHH/rB:s1;s2;s3;s4;s3;s4;;s8;s8;s1s5s8;;s12;s12;s12;s15;s15;s17;s18;s18;s18;s2;s1;s5;/rC:.8988,-.1448,1.3146;1.7464,.8341,1.0056;2.417,.9072,-.2811;2.1028,-.1477,-1.189;1.2376,-1.1473,-.9041;3.1199,1.7019,-.5164;2.579,-.1736,-2.1731;-.2718,-2.1909,.7361;-.7781,-2.9533,-.2321;-.9962,-2.1355,1.7634;.5787,-1.2207,.388;-2.647,-.9929,-.4942;-2.0529,-1.4488,-1.3958;-2.9539,-1.8633,.3227;-2.1938,.107,.0391;-2.4534,.368,1.0961;-1.5341,1.0402,-.6147;-1.3088,2.3083,-.0129;-.8527,2.9246,-.7881;-2.2666,2.7659,.2995;-.6103,2.2336,.8274;1.9444,1.5876,1.7713;.3758,-.2114,2.2682;1.0083,-1.9611,-1.5904; 1.4343329 0.9302078 0.7288093 -19.28422 -14.48900 -10.35542 -10.34856 -10.34564 -10.34486 -10.31558 -10.31503 -10.31272 -10.28008 -6.85942 -1.16542 -1.04737 -0.90729 -0.87091 -0.86448 -0.77786 -0.75928 -0.71874 -0.66167 -0.65451 -0.60375 -0.59091 -0.57760 -0.56592 -0.55079 -0.54197 -0.53230 -0.51120 -0.49124 -0.47646 -0.46147 -0.44392 -0.44268 -0.43643 -0.40401 -0.40158 -0.37781 -0.37333 -0.30451 -0.23372 0.05381 0.07000 0.10390 0.12888 0.14126 0.15352 0.17031 0.17501 0.17912 0.19558 0.19850 0.20838 0.21271 0.21976 0.22907 0.23704 0.24553 0.25438 0.26354 0.30995 0.32500 0.35201 0.36356 0.37945 0.38543 0.42179 0.43688 0.44930 0.46875 0.47545 0.48653 0.51152 0.51819 0.52700 0.53617 0.54371 0.55532 0.56970 0.57703 0.59529 0.61101 0.61398 0.62791 0.64865 0.65263 0.68704 0.69951 0.70467 0.71392 0.71679 0.72254 0.73384 0.74239 0.74555 0.75378 0.75884 0.76735 0.77329 0.77909 0.78869 0.80544 0.81198 0.81636 0.83924 0.84031 0.85407 0.86490 0.90835 0.92105 0.93939 0.95484 1.01848 1.04369 1.07156 1.08262 1.12869 1.14125 1.15458 1.17613 1.25860 1.26933 1.29186 1.31165 1.32959 1.32995 1.33799 1.34987 1.36355 1.39930 1.41886 1.43005 1.44770 1.47563 1.51119 1.54794 1.57429 1.57748 1.60473 1.62874 1.65294 1.69729 1.71161 1.71690 1.75016 1.78588 1.79139 1.80176 1.81022 1.81503 1.82636 1.83184 1.84647 1.86426 1.86990 1.87973 1.88953 1.89775 1.92947 1.94332 1.95257 1.96695 1.97117 1.99605 2.01556 2.02946 2.03607 2.05018 2.05982 2.07381 2.09322 2.12913 2.15060 2.18126 2.18440 2.19005 2.19438 2.23736 2.25262 2.27365 2.28415 2.38428 2.40646 2.42009 2.42894 2.44009 2.45920 2.46694 2.48926 2.51906 2.52513 2.57905 2.59518 2.66852 2.73290 2.74010 2.75386 2.76554 2.77083 2.79247 2.81154 2.81250 2.82843 2.87671 2.90249 2.98054 2.99040 3.01814 3.03170 3.05006 3.10027 3.15459 3.20061 3.22089 3.22570 3.43014 3.54208 3.65707 3.70344 -19.28417 -14.48823 -10.35541 -10.34851 -10.34190 -10.34023 -10.31712 -10.31506 -10.30881 -10.28004 -6.85821 -1.16531 -1.04149 -0.90030 -0.86487 -0.86362 -0.77771 -0.74162 -0.71661 -0.65852 -0.65432 -0.60368 -0.58291 -0.57352 -0.56481 -0.54948 -0.54145 -0.53011 -0.49735 -0.48698 -0.47347 -0.45919 -0.44148 -0.44101 -0.43596 -0.40248 -0.37826 -0.37326 -0.35258 -0.30246 -0.00795 0.06218 0.08735 0.10901 0.12982 0.14243 0.15663 0.17081 0.17707 0.19237 0.19963 0.20398 0.21066 0.21376 0.22338 0.23124 0.23879 0.24657 0.25651 0.26680 0.31253 0.32910 0.35514 0.36613 0.38223 0.38866 0.42430 0.43745 0.45212 0.47388 0.47838 0.48945 0.51510 0.52557 0.52882 0.53843 0.54637 0.55939 0.57235 0.58090 0.59745 0.61317 0.61598 0.63271 0.65245 0.66390 0.68904 0.70005 0.70804 0.71673 0.72051 0.72638 0.73828 0.74298 0.74808 0.75766 0.76001 0.76971 0.77548 0.78088 0.78812 0.80802 0.81596 0.81948 0.84039 0.84291 0.85643 0.86631 0.91108 0.92402 0.94206 0.95647 1.02106 1.04584 1.07386 1.08568 1.13269 1.14562 1.15708 1.18236 1.26097 1.27444 1.29328 1.31556 1.33342 1.33576 1.34460 1.35511 1.36951 1.40132 1.42160 1.43725 1.45511 1.47630 1.51173 1.54835 1.57480 1.57815 1.60504 1.62939 1.65359 1.69873 1.71318 1.71969 1.75369 1.78768 1.79910 1.80765 1.81039 1.81915 1.82978 1.83469 1.84731 1.86658 1.87326 1.88150 1.89775 1.90035 1.93075 1.94563 1.95797 1.96766 1.97537 1.99650 2.02009 2.03332 2.03930 2.05297 2.06217 2.08027 2.09505 2.13765 2.15158 2.18405 2.18981 2.19146 2.19797 2.23855 2.25707 2.27347 2.29415 2.39412 2.40865 2.42185 2.43022 2.44673 2.46330 2.47138 2.49420 2.51961 2.53339 2.57995 2.59813 2.66869 2.73989 2.74203 2.75845 2.76846 2.77674 2.79789 2.81379 2.81604 2.83085 2.87682 2.90261 2.98098 2.99485 3.01941 3.03546 3.05334 3.10038 3.15819 3.20080 3.22272 3.22586 3.43318 3.54216 3.66018 3.70351 2-A. 1.8480 2.6856 1.0065 3.4119 -72.0931 -65.2281 -64.9271 -1.8821 -5.2153 3.5179 -4.6770 2.1880 2.4890 -1.8821 -5.2153 3.5179 16.2477 43.6158 -5.5873 1.0093 20.9230 2.1889 7.3911 6.1459 -4.9959 1.0038 -1394.5580 -839.7020 -358.8689 -12.9753 -50.1163 -40.8256 9.8534 -9.0450 20.8867 -337.3796 -273.1227 -197.3970 1.4136 2.2414 -5.9416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90269999999998 AuxInfo=1/0/N:3,2,4,1,5,8,11;12,18,15,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:24nC3C3C3C3C3HHBHHNC3HHC3HOCHHHHHH/rB:s1;s2;s3;s4;s3;s4;;s8;s8;s1s5s8;;s12;s12;s12;s15;s15;s17;s18;s18;s18;s2;s1;s5;/rC:1.0076,-.3807,1.4952;1.8611,.6857,1.4282;2.4233,1.0918,.1978;2.0528,.3541,-.9515;1.1977,-.7062,-.8627;3.1094,1.9359,.1363;2.4413,.6225,-1.9356;-.228,-2.2441,.4447;-.4776,-2.8543,-.5631;-.6296,-2.5723,1.5324;.6567,-1.1282,.3607;-3.0725,-.9918,-.0302;-3.1913,-1.4967,-.9906;-3.5482,-1.4133,.8544;-2.3544,.1284,.0733;-2.2248,.642,1.0362;-1.7187,.6856,-.9716;-1.0942,1.9233,-.7355;-.5368,2.1831,-1.6434;-1.836,2.7153,-.5317;-.3818,1.8633,.1049;2.0981,1.216,2.3526;.5617,-.7228,2.4285;.8809,-1.2841,-1.7294; 0.000000 1.367530 0.000000 2.419856 1.412400 0.000000 2.760184 2.410255 1.414942 0.000000 2.387880 2.761479 2.420640 1.365084 0.000000 3.410439 2.188700 1.089565 2.191260 3.410809 0.000000 3.851303 3.414066 2.184478 1.091575 2.112608 2.542502 0.000000 2.470360 3.730336 4.268312 3.728572 2.471249 5.357825 4.583497 0.000000 3.544156 4.686796 4.956348 4.104603 2.740544 6.025106 4.742543 1.204240 0.000000 2.735917 4.102367 4.952513 4.682888 3.543768 6.021151 5.627158 1.205079 2.119848 0.000000 1.403227 2.424934 2.841762 2.422419 1.402661 3.931285 3.394507 1.426553 2.262602 2.261241 0.000000 4.398624 5.411275 5.881959 5.378588 4.359939 6.842191 6.052983 3.144087 3.238304 3.302678 3.752171 0.000000 5.005565 6.011700 6.295740 5.561281 4.461416 7.263044 6.091807 3.376386 3.064339 3.752978 4.095021 1.091506 0.000000 4.715076 5.830561 6.508848 6.144586 5.096220 7.487080 6.913930 3.446991 3.676183 3.212606 4.243374 1.089274 1.881089 0.000000 3.685661 4.462853 4.875459 4.530390 3.766917 5.755370 5.222876 3.207544 3.581029 3.521042 3.275440 1.334624 2.114994 2.100490 0.000000 3.421260 4.104953 4.744528 4.725646 4.139654 5.562223 5.532165 3.559006 4.223050 3.622466 3.448632 2.127188 3.100943 2.451165 1.098978 0.000000 3.828134 4.309759 4.323024 3.786066 3.233225 5.108932 4.270675 3.579240 3.773284 4.250864 3.272191 2.352130 2.632714 3.329639 1.343993 2.071079 0.000000 3.834285 3.866138 3.732998 3.523140 3.490407 4.293052 3.953763 4.417055 4.820298 5.056643 3.684958 3.592880 4.019863 4.436488 2.337477 2.461495 1.406328 0.000000 4.336943 4.174564 3.652819 3.244950 3.459126 4.064838 3.374856 4.904663 5.152265 5.719143 4.050377 4.371760 4.584052 5.314293 3.236143 3.522095 2.022596 1.096659 0.000000 4.666834 4.650725 4.616256 4.568811 4.584653 5.050810 4.964495 5.304194 5.732909 5.802962 4.667155 3.939866 4.448369 4.679485 2.706761 2.628325 2.080152 1.104098 1.790892 0.000000 2.983051 2.858040 2.910742 3.052969 3.167505 3.492076 3.697731 4.124288 4.765589 4.666226 3.176924 3.925525 4.514762 4.617747 2.627171 2.399114 2.081650 1.103356 1.784124 1.801660 0.000000 2.115104 1.091731 2.182734 3.414875 3.852755 2.540276 4.342655 4.585102 5.630488 4.739692 3.397123 6.106353 6.820083 6.406097 5.118874 4.555231 5.089135 4.497435 4.883215 5.103333 3.408905 0.000000 1.089436 2.161725 3.425559 3.848012 3.352119 4.337535 4.938439 2.621684 3.817387 2.375443 2.109277 4.396031 5.135560 4.454804 3.843838 3.400835 4.329444 4.444591 5.121659 5.131474 3.602351 2.474972 0.000000 3.351192 3.848568 3.426080 2.159308 1.088813 4.337744 2.472374 2.622570 2.381413 3.818467 2.107860 4.313022 4.144120 5.129270 3.963833 4.582996 3.348387 3.895716 3.746840 4.981105 3.855568 4.939115 4.207715 0.000000 C8H13BNO(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90269999999998 AuxInfo=1/0/N:3,2,4,1,5,8,11;12,18,15,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:24nC3C3C3C3C3HHBHHNC3HHC3HOCHHHHHH/rB:s1;s2;s3;s4;s3;s4;;s8;s8;s1s5s8;;s12;s12;s12;s15;s15;s17;s18;s18;s18;s2;s1;s5;/rC:1.1375,-1.0015,1.0403;2.1203,-.0691,1.2263;2.5813,.7263,.154;1.9723,.5195,-1.1063;.9913,-.4155,-1.2699;3.3686,1.4668,.2918;2.2728,1.1091,-1.9744;-.4704,-2.2066,-.3967;-.9253,-2.3607,-1.5011;-.7799,-2.8897,.5466;.5481,-1.2248,-.2134;-3.1428,-.6261,.0989;-3.4483,-.7129,-.9453;-3.563,-1.3109,.8345;-2.2645,.3024,.4833;-1.9469,.3952,1.5313;-1.6872,1.1594,-.3761;-.868,2.1535,.1883;-.3935,2.6914,-.6413;-1.4585,2.8684,.7876;-.0748,1.715,.8175;2.5412,.0446,2.2272;.7638,-1.6346,1.8444;.4922,-.5882,-2.2221; 1.5729989 0.8355488 0.6940342 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= 230 230 230 230 230 MxSgAt= 24 MxSgA2= 24. 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= 230 230 230 230 230 MxSgAt= 24 MxSgA2= 24. 1 0.7897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C H H B H H N C H H C H O C H H H H H H 13 13 13 13 13 1 1 11 1 1 14 13 1 1 13 1 17 13 1 1 1 1 1 1 0.05526 -0.05252 0.10646 -0.05817 0.06991 -0.00844 0.00221 0.02550 -0.00280 -0.00246 -0.01370 0.00079 0.00001 0.00022 0.00111 -0.00003 0.00181 -0.00022 0.00011 -0.00004 -0.00005 0.00191 -0.00480 -0.00585 62.11865 -59.04474 119.67598 -65.39979 78.59046 -37.74387 9.89701 36.57712 -12.49812 -10.99477 -4.42667 0.88753 0.06363 0.99234 1.24568 -0.13085 -1.09644 -0.24292 0.48997 -0.17649 -0.21955 8.53416 -21.44344 -26.12868 22.16548 -21.06863 42.70336 -23.33627 28.04303 -13.46795 3.53150 13.05163 -4.45964 -3.92321 -1.57954 0.31669 0.02271 0.35409 0.44449 -0.04669 -0.39124 -0.08668 0.17483 -0.06298 -0.07834 3.04520 -7.65155 -9.32336 20.72055 -19.69521 39.91961 -21.81502 26.21496 -12.59000 3.30129 12.20082 -4.16893 -3.66746 -1.47658 0.29605 0.02123 0.33101 0.41551 -0.04365 -0.36573 -0.08103 0.16344 -0.05887 -0.07323 2.84669 -7.15276 -8.71559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.121193 -0.048668 0.216074 -0.057479 0.149551 0.016945 -0.001973 0.022990 -0.001133 0.001936 0.088930 0.004358 0.003109 0.003553 0.005620 0.003113 0.009955 0.000347 0.000857 0.000791 -0.000566 -0.000523 -0.001127 -0.011010 -0.030875 0.005646 -0.029057 0.020415 -0.023326 0.015856 0.005174 0.009522 0.003324 -0.004920 -0.032490 -0.003295 -0.002623 -0.001481 -0.000761 -0.001482 -0.003938 0.000411 0.001026 0.000357 0.002914 -0.001474 -0.015970 0.010717 -0.090318 0.043022 -0.187017 0.037064 -0.126225 -0.032801 -0.003201 -0.032512 -0.002191 0.002983 -0.056439 -0.001063 -0.000487 -0.002072 -0.004859 -0.001630 -0.006017 -0.000758 -0.001882 -0.001148 -0.002348 0.001997 0.017096 0.000293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.206292 0.093613 -0.372410 0.109245 -0.260680 0.023006 0.007269 -0.053836 0.005611 0.000983 -0.096316 -0.001616 0.000866 0.001271 -0.005444 -0.001632 -0.005689 -0.002624 -0.002045 -0.001584 -0.003408 0.004640 -0.006406 -0.000713 0.144609 -0.064300 0.251445 -0.064352 0.177945 -0.000435 0.000314 0.031290 0.004866 -0.008277 0.072491 0.004355 0.002558 -0.000077 0.001380 -0.000925 0.001971 0.000305 0.000349 -0.000101 -0.001082 -0.005658 -0.014088 0.013959 -0.103467 0.033455 -0.187109 0.052876 -0.120594 -0.022143 0.003017 -0.031783 0.005102 -0.003964 -0.041589 -0.001499 0.000335 -0.000319 -0.000698 0.000534 -0.000863 -0.000754 -0.000875 0.000012 0.000105 -0.002311 -0.004954 0.022360 0.5079 0.8454 0.1655 -0.4113 0.0692 0.9089 0.7569 -0.5297 0.3829 -0.1751 -0.1636 0.3387 -23.492 -21.959 45.451 -8.383 -7.835 16.218 -7.836 -7.325 15.161 1 C 13 0.7588 -0.5463 0.3546 0.1316 0.6618 0.738 0.6379 0.5134 -0.5741 -0.1461 0.0616 0.0845 -19.606 8.261 11.345 -6.996 2.948 4.048 -6.54 2.756 3.784 2 C 13 -0.1164 0.4372 0.8918 0.6479 0.714 -0.2655 0.7528 -0.5469 0.3664 -0.3116 -0.2974 0.609 -41.809 -39.908 81.717 -14.919 -14.24 29.159 -13.946 -13.312 27.258 3 C 13 0.7525 -0.5412 0.3754 -0.4168 0.0501 0.9076 0.51 0.8394 0.1879 -0.1682 0.0695 0.0986 -22.565 9.331 13.234 -8.052 3.329 4.722 -7.527 3.112 4.414 4 C 13 0.6298 0.4565 -0.6285 0.1741 0.7056 0.6869 0.757 -0.542 0.365 -0.217 -0.205 0.422 -29.113 -27.512 56.625 -10.388 -9.817 20.205 -9.711 -9.177 18.888 5 C 13 -0.1485 0.4011 0.9039 0.746 -0.5546 0.3687 0.6492 0.7291 -0.2169 -0.0426 -4.0E-4 0.0429 -22.706 -0.198 22.904 -8.102 -0.071 8.173 -7.574 -0.066 7.64 6 H 1 0.757 -0.5416 0.3654 -0.4153 0.0328 0.9091 0.5044 0.84 0.2001 -0.007 -0.0032 0.0103 -3.747 -1.726 5.473 -1.337 -0.616 1.953 -1.25 -0.576 1.826 7 H 1 -0.0929 0.4034 0.9103 0.7112 0.6667 -0.2229 0.6968 -0.6267 0.3489 -0.0498 -0.0373 0.0871 -8.525 -6.383 14.909 -3.042 -2.278 5.32 -2.844 -2.129 4.973 8 B 11 -0.6605 -0.0126 0.7507 -0.5384 0.7049 -0.4619 0.5233 0.7092 0.4723 -0.0066 -0.0043 0.0109 -3.499 -2.297 5.796 -1.248 -0.82 2.068 -1.167 -0.766 1.933 9 H 1 0.4355 0.6808 0.5889 -0.6224 0.7004 -0.3494 -0.6503 -0.2144 0.7288 -0.0077 -0.0038 0.0115 -4.119 -2.036 6.155 -1.47 -0.727 2.196 -1.374 -0.679 2.053 10 H 1 6.0E-4 0.602 0.7985 0.57 0.6559 -0.4949 0.8216 -0.4554 0.3428 -0.0877 -0.0848 0.1726 -3.384 -3.271 6.655 -1.208 -1.167 2.375 -1.129 -1.091 2.22 11 N 14 -0.1683 0.7708 0.6144 -0.4963 -0.6048 0.6228 0.8517 -0.2001 0.4844 -0.0041 -0.0031 0.0072 -0.555 -0.413 0.968 -0.198 -0.147 0.345 -0.185 -0.138 0.323 12 C 13 -0.1618 0.9861 0.0371 -0.4444 -0.1064 0.8895 0.8811 0.1275 0.4554 -0.0028 -0.0018 0.0046 -1.468 -0.963 2.431 -0.524 -0.344 0.868 -0.49 -0.321 0.811 13 H 1 -0.1018 0.5164 0.8503 -0.211 0.8241 -0.5257 0.9722 0.2329 -0.0251 -0.0023 -0.0016 0.0039 -1.204 -0.855 2.059 -0.43 -0.305 0.735 -0.402 -0.285 0.687 14 H 1 -0.1307 -0.0047 0.9914 0.4887 0.8698 0.0686 0.8626 -0.4934 0.1114 -0.005 -0.0039 0.0089 -0.676 -0.52 1.196 -0.241 -0.186 0.427 -0.225 -0.173 0.399 15 C 13 0.1553 0.8166 -0.5559 0.3233 0.4897 0.8097 0.9335 -0.3054 -0.188 -0.0022 -0.0017 0.0038 -1.15 -0.895 2.045 -0.41 -0.319 0.73 -0.384 -0.298 0.682 16 H 1 0.0274 0.3962 0.9177 0.3537 0.8548 -0.3796 0.9349 -0.335 0.1168 -0.0063 -0.0059 0.0122 0.458 0.428 -0.886 0.163 0.153 -0.316 0.153 0.143 -0.295 17 O 17 0.6742 0.7079 0.2108 -0.2831 -0.0159 0.959 -0.6822 0.7062 -0.1896 -0.0023 -8.0E-4 0.0031 -0.31 -0.112 0.422 -0.111 -0.04 0.151 -0.104 -0.037 0.141 18 C 13 0.1187 0.3341 0.935 0.7314 0.6075 -0.3099 -0.6716 0.7206 -0.1723 -0.0022 -0.001 0.0031 -1.148 -0.528 1.676 -0.41 -0.188 0.598 -0.383 -0.176 0.559 19 H 1 0.2547 0.2566 0.9324 0.606 0.709 -0.3606 0.7536 -0.6569 -0.0251 -0.0012 -0.001 0.0022 -0.626 -0.535 1.16 -0.223 -0.191 0.414 -0.209 -0.178 0.387 20 H 1 0.6709 0.3511 0.6532 -0.5201 -0.4051 0.7519 -0.5286 0.8442 0.0892 -0.0034 -0.0017 0.0051 -1.816 -0.884 2.699 -0.648 -0.315 0.963 -0.606 -0.295 0.9 21 H 1 0.7615 -0.5382 0.3612 0.201 0.7259 0.6578 -0.6163 -0.4282 0.6609 -0.0065 -0.0023 0.0088 -3.461 -1.218 4.679 -1.235 -0.435 1.67 -1.154 -0.406 1.561 22 H 1 0.4652 0.8398 0.28 0.7497 -0.5419 0.3799 -0.4708 -0.0332 0.8816 -0.0212 -0.0036 0.0248 -11.295 -1.939 13.235 -4.03 -0.692 4.722 -3.768 -0.647 4.415 23 H 1 7.27060177e-01 1.05660910e+00 3.96001417e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 1 1 5 1 1 7 6 1 1 6 1 8 6 1 1 1 1 1 1 -0.022661541 -0.042777291 -0.015167901 0.032518246 0.024673797 -0.021246988 -0.020690605 -0.017311580 0.015529748 0.014766536 0.018294545 -0.003473094 -0.020097600 -0.006439023 0.033391376 0.000699139 0.000384307 -0.000970441 -0.000476933 0.001073575 0.000289324 -0.097086723 -0.062428744 -0.013768579 0.026218838 0.013390336 0.032750126 0.023585900 -0.003899299 -0.007903219 0.073701424 0.069546590 -0.014754642 0.017115755 -0.115268492 0.004717044 -0.034737968 0.022273283 0.020519469 0.007125764 0.047449165 -0.046293715 -0.016337359 0.044790086 0.041286468 0.002501607 -0.002203552 -0.009442112 0.019909718 0.018737853 -0.012435459 -0.009703417 -0.012645370 -0.006384867 0.001708063 0.003460347 -0.002265458 0.003129148 -0.000526434 0.001122169 0.000265348 -0.000683492 0.004549854 0.000186927 0.001481563 -0.001141080 0.000296467 -0.001295014 -0.000054288 -0.001936734 -0.000077156 0.001146263 0.115268492 0.028836157 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7898 0.7873 0.7881 0.7859 0.7877 0.7876 0.7875 0.7871 0.7875 0.7876 0.7877 0.7879 0.7880 0.7880 0.7881 0.7881 0.7881 0.7881 0.7881 open 1 1 1 -466.950907932870 -466.950908466003 -0.000000533133 -466.950908500661 -0.000000034658 -466.950908502129 -0.000000001468 -466.950908502756 -0.000000000627 -466.950908502800 -0.000000000044 -466.950908502822 -0.000000000022 -466.950908502820 0.000000000001 -466.950908503 8 0.7881 4.618535596151e+02 -2.261752819270e+03 7.434624774763e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572752274 LenY= 1572698933 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. 0.7881 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C H H B H H N C H H C H O C H H H H H H 13 13 13 13 13 1 1 11 1 1 14 13 1 1 13 1 17 13 1 1 1 1 1 1 0.05995 -0.05236 0.09089 -0.05029 0.05774 -0.00752 0.00186 0.02695 -0.00295 -0.00293 -0.01246 0.00329 -0.00004 -0.00003 0.00098 -0.00003 0.00251 -0.00053 -0.00001 -0.00006 0.00003 0.00201 -0.00527 -0.00508 67.39610 -58.86035 102.17443 -56.53799 64.91352 -33.62482 8.31683 38.66213 -13.19770 -13.09835 -4.02648 3.70354 -0.19297 -0.11979 1.10431 -0.13760 -1.51935 -0.59762 -0.06592 -0.27375 0.14359 8.98083 -23.54596 -22.68603 24.04860 -21.00284 36.45838 -20.17416 23.16276 -11.99817 2.96765 13.79561 -4.70927 -4.67382 -1.43675 1.32152 -0.06886 -0.04275 0.39404 -0.04910 -0.54214 -0.21324 -0.02352 -0.09768 0.05124 3.20458 -8.40179 -8.09494 22.48092 -19.63370 34.08172 -18.85904 21.65282 -11.21603 2.77420 12.89630 -4.40228 -4.36914 -1.34309 1.23537 -0.06437 -0.03996 0.36836 -0.04590 -0.50680 -0.19934 -0.02199 -0.09131 0.04790 2.99568 -7.85409 -7.56725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.085734 -0.032741 0.118687 -0.028026 0.079262 0.019565 0.000898 0.031945 -0.000300 -0.002345 0.045670 0.007736 0.002720 0.002599 0.002522 0.002268 0.009599 0.000645 -0.000330 0.000302 0.001077 0.000241 -0.008440 -0.004468 0.075616 -0.026059 0.120880 -0.029184 0.071748 0.015472 -0.001151 0.019940 -0.004622 0.003698 0.042107 -0.001897 -0.001744 -0.001433 0.001087 -0.001434 -0.003910 0.001884 0.002469 0.000938 0.002429 0.001724 0.002112 -0.012528 -0.161350 0.058801 -0.239567 0.057210 -0.151010 -0.035037 0.000253 -0.051885 0.004922 -0.001353 -0.087776 -0.005839 -0.000976 -0.001166 -0.003609 -0.000834 -0.005689 -0.002530 -0.002139 -0.001240 -0.003506 -0.001964 0.006328 0.016996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.270078 0.115952 -0.380289 0.105148 -0.261319 0.019202 0.005851 -0.071396 0.000782 0.003412 -0.150002 -0.006318 -0.000708 0.000313 -0.005579 -0.002112 -0.006947 -0.002725 -0.002206 -0.001544 -0.002713 0.007107 -0.000143 -0.005488 -0.085927 0.028477 -0.120463 0.039714 -0.084134 0.001133 0.004187 -0.025082 0.008122 -0.006456 -0.049670 -0.001818 0.001330 -0.001570 -0.003017 -0.001687 -0.004400 -0.000184 0.000871 -0.000407 -0.001974 -0.001640 -0.015239 0.015948 0.077800 -0.037366 0.124281 -0.025585 0.087091 0.012172 0.002238 0.025972 0.006808 -0.008387 0.048360 0.001120 -0.000109 -0.000323 0.003448 0.001384 0.001631 0.000895 -0.000396 0.000612 0.002028 -0.003126 -0.018652 0.009259 0.6565 0.496 0.5684 -0.2839 -0.5356 0.7953 0.6989 -0.6835 -0.2108 -0.1927 -0.1831 0.3758 -25.859 -24.566 50.426 -9.227 -8.766 17.993 -8.626 -8.194 16.82 1 C 13 0.6966 -0.6854 -0.2121 0.3693 0.0891 0.925 0.6151 0.7227 -0.3151 -0.1555 0.0666 0.0889 -20.864 8.933 11.931 -7.445 3.188 4.257 -6.96 2.98 3.98 2 C 13 0.058 -0.246 0.9675 0.7227 0.679 0.1293 -0.6888 0.6917 0.2171 -0.2784 -0.2602 0.5386 -37.356 -34.915 72.27 -13.329 -12.458 25.788 -12.461 -11.646 24.107 3 C 13 0.6945 -0.6838 -0.2237 -0.2499 -0.5208 0.8163 0.6747 0.511 0.5326 -0.1443 0.0614 0.083 -19.37 8.236 11.134 -6.912 2.939 3.973 -6.461 2.747 3.714 4 C 13 0.5985 0.7217 -0.3477 0.4027 0.1042 0.9094 0.6925 -0.6843 -0.2283 -0.1869 -0.1783 0.3652 -25.086 -23.925 49.011 -8.951 -8.537 17.489 -8.368 -7.981 16.348 5 C 13 0.0618 -0.2425 0.9682 0.6911 -0.6895 -0.2168 0.7201 0.6825 0.125 -0.038 1.0E-4 0.038 -20.282 0.028 20.254 -7.237 0.01 7.227 -6.765 0.009 6.756 6 H 1 -0.6875 0.6976 0.2019 -0.2378 -0.479 0.845 0.6862 0.5329 0.4952 -0.0063 -0.0022 0.0085 -3.345 -1.171 4.516 -1.194 -0.418 1.611 -1.116 -0.391 1.506 7 H 1 0.067 -0.2525 0.9653 0.6954 0.7056 0.1363 0.7155 -0.6621 -0.2228 -0.0604 -0.0454 0.1058 -10.345 -7.775 18.119 -3.691 -2.774 6.465 -3.451 -2.593 6.044 8 B 11 0.4341 0.6992 -0.568 0.7442 -0.6337 -0.2112 0.5076 0.331 0.7955 -0.0097 -0.0033 0.0129 -5.157 -1.746 6.903 -1.84 -0.623 2.463 -1.72 -0.582 2.303 9 H 1 0.5245 0.3545 0.7741 0.7476 -0.6268 -0.2195 0.4073 0.6939 -0.5938 -0.0096 -0.0033 0.0129 -5.105 -1.766 6.871 -1.822 -0.63 2.452 -1.703 -0.589 2.292 10 H 1 0.7208 0.6619 0.2056 0.0094 -0.3059 0.952 0.693 -0.6843 -0.2267 -0.1062 -0.1038 0.21 -4.097 -4.004 8.101 -1.462 -1.429 2.891 -1.367 -1.335 2.702 11 N 14 0.033 -0.2089 0.9774 0.4576 0.8726 0.171 0.8886 -0.4416 -0.1243 -0.0061 -0.005 0.0111 -0.824 -0.67 1.494 -0.294 -0.239 0.533 -0.275 -0.223 0.498 12 C 13 0.2011 0.9626 -0.1817 -0.2638 0.2318 0.9363 0.9434 -0.1403 0.3006 -0.0019 -0.0014 0.0032 -0.999 -0.735 1.733 -0.356 -0.262 0.619 -0.333 -0.245 0.578 13 H 1 0.2655 0.4667 0.8436 -0.2334 0.8801 -0.4135 0.9354 0.0871 -0.3426 -0.0018 -0.0014 0.0032 -0.981 -0.728 1.709 -0.35 -0.26 0.61 -0.327 -0.243 0.57 14 H 1 0.0188 -0.4547 0.8904 0.7176 0.6263 0.3047 0.6962 -0.6332 -0.3381 -0.0054 -0.0036 0.0091 -0.729 -0.487 1.216 -0.26 -0.174 0.434 -0.243 -0.162 0.406 15 C 13 0.2155 0.8657 -0.4517 0.5264 0.2866 0.8005 0.8225 -0.4103 -0.3939 -0.0027 -0.0014 0.0041 -1.431 -0.772 2.204 -0.511 -0.276 0.786 -0.477 -0.258 0.735 16 H 1 0.4299 0.6051 0.6701 -0.1095 -0.7017 0.704 0.8962 -0.376 -0.2354 -0.007 -0.0066 0.0137 0.509 0.48 -0.989 0.182 0.171 -0.353 0.17 0.16 -0.33 17 O 17 -0.1767 -0.285 0.9421 0.7707 0.5553 0.3126 -0.6122 0.7813 0.1215 -0.0028 -0.0014 0.0042 -0.371 -0.187 0.558 -0.132 -0.067 0.199 -0.124 -0.062 0.186 18 C 13 -0.4797 -0.1423 0.8658 0.728 0.4864 0.4832 -0.4899 0.8621 -0.1297 -0.0026 -0.0012 0.0038 -1.364 -0.654 2.018 -0.487 -0.233 0.72 -0.455 -0.218 0.673 19 H 1 0.0034 -0.2513 0.9679 0.7881 0.5965 0.152 -0.6156 0.7623 0.2001 -0.0014 -9.0E-4 0.0023 -0.747 -0.505 1.252 -0.267 -0.18 0.447 -0.249 -0.168 0.418 20 H 1 0.2517 -0.1819 0.9506 0.7606 0.6445 -0.0781 -0.5984 0.7427 0.3005 -0.0044 -0.001 0.0054 -2.357 -0.544 2.9 -0.841 -0.194 1.035 -0.786 -0.181 0.967 21 H 1 -0.6837 0.6908 0.2353 0.3731 0.0538 0.9262 0.6272 0.7211 -0.2945 -0.0064 -0.0028 0.0092 -3.401 -1.497 4.899 -1.214 -0.534 1.748 -1.135 -0.499 1.634 22 H 1 0.6395 0.4577 0.6178 0.6971 -0.684 -0.2149 -0.3242 -0.5681 0.7564 -0.0233 -0.0036 0.0269 -12.413 -1.922 14.335 -4.429 -0.686 5.115 -4.141 -0.641 4.782 23 H 1 PT7080.200S 2024-06-29T09:10:29.000 -19.28351 -14.48948 -10.35277 -10.34911 -10.33852 -10.33727 -10.31040 -10.30775 -10.30319 -10.27973 -6.85681 -1.16074 -1.05630 -0.90402 -0.86382 -0.86057 -0.77401 -0.74499 -0.72428 -0.66653 -0.66075 -0.60362 -0.58086 -0.57684 -0.56085 -0.55596 -0.55149 -0.52410 -0.50982 -0.48797 -0.48641 -0.46958 -0.44921 -0.44519 -0.43825 -0.41542 -0.40769 -0.39577 -0.36475 -0.30592 -0.21446 0.05475 0.06639 0.10370 0.13588 0.15490 0.16479 0.17462 0.18771 0.19362 0.19928 0.20608 0.21483 0.21968 0.22494 0.23435 0.23932 0.24705 0.26138 0.27297 0.31548 0.33461 0.34610 0.36244 0.37965 0.39307 0.41734 0.42615 0.43610 0.45294 0.47016 0.49651 0.51622 0.52587 0.52990 0.54164 0.55537 0.55907 0.56682 0.57924 0.59117 0.60679 0.62129 0.62893 0.65242 0.67257 0.69630 0.70255 0.70528 0.72109 0.72268 0.74030 0.74275 0.75345 0.76472 0.76514 0.77252 0.78346 0.78756 0.79580 0.79798 0.80935 0.82577 0.83616 0.84428 0.86272 0.87839 0.90642 0.92616 0.95046 0.96350 0.98010 1.02830 1.04302 1.07010 1.09476 1.11584 1.14578 1.16032 1.18489 1.22497 1.27684 1.28356 1.29671 1.32131 1.33208 1.34093 1.35357 1.36198 1.37612 1.40602 1.41831 1.44026 1.47798 1.49891 1.52526 1.54860 1.58745 1.61378 1.63248 1.67617 1.70028 1.73249 1.74784 1.76589 1.79019 1.80540 1.82187 1.83249 1.83940 1.84256 1.85334 1.85595 1.86419 1.87868 1.90266 1.90612 1.92632 1.95202 1.96669 1.97125 1.98208 1.98962 1.99704 2.01784 2.03402 2.05770 2.06344 2.06666 2.09331 2.09641 2.12343 2.17447 2.19701 2.20973 2.21730 2.25799 2.30042 2.30117 2.35122 2.36994 2.39164 2.41205 2.42059 2.42450 2.43232 2.47807 2.49315 2.51167 2.51353 2.52647 2.65266 2.65706 2.71548 2.73023 2.75022 2.76850 2.77259 2.79705 2.81295 2.82141 2.82434 2.84105 2.91611 2.95708 2.98650 3.01163 3.03538 3.04877 3.09200 3.16715 3.18449 3.20230 3.23037 3.24721 3.44130 3.51751 3.71132 3.71758 -19.28344 -14.48845 -10.35271 -10.34912 -10.33440 -10.33327 -10.31255 -10.30976 -10.29723 -10.27962 -6.85544 -1.16062 -1.05005 -0.89739 -0.86057 -0.85661 -0.77389 -0.72884 -0.72272 -0.66637 -0.65664 -0.60352 -0.57300 -0.57253 -0.55931 -0.55581 -0.54986 -0.52202 -0.49263 -0.48686 -0.48343 -0.46947 -0.44597 -0.44278 -0.43590 -0.41500 -0.40623 -0.37062 -0.34397 -0.30389 0.00572 0.06369 0.08726 0.11074 0.13683 0.15527 0.16612 0.17615 0.19224 0.19958 0.20664 0.21169 0.21632 0.22170 0.22621 0.23576 0.24007 0.24964 0.26499 0.27626 0.31759 0.33655 0.34948 0.36419 0.38150 0.39548 0.41872 0.42743 0.43972 0.46316 0.47232 0.49962 0.51966 0.52898 0.53196 0.54556 0.55725 0.56194 0.57277 0.58471 0.59581 0.61076 0.62382 0.63307 0.65767 0.67761 0.69733 0.70445 0.71097 0.72455 0.72839 0.74135 0.74408 0.75490 0.76557 0.76604 0.77530 0.78716 0.79138 0.79666 0.80014 0.80967 0.83045 0.83920 0.84661 0.86534 0.87880 0.90900 0.92751 0.95143 0.96600 0.98249 1.03855 1.04951 1.07211 1.09759 1.11702 1.14639 1.17324 1.18749 1.22623 1.27800 1.28785 1.29807 1.32171 1.33679 1.34925 1.35851 1.36595 1.37994 1.40739 1.42044 1.44706 1.48915 1.50028 1.52588 1.54908 1.58848 1.61731 1.63347 1.68030 1.70047 1.73605 1.74921 1.76657 1.79361 1.80811 1.82352 1.83774 1.84154 1.84708 1.85596 1.85937 1.86756 1.88034 1.90434 1.90734 1.92954 1.95336 1.96946 1.97810 1.98555 1.99190 1.99979 2.02326 2.03689 2.06093 2.06633 2.06863 2.09639 2.10254 2.13324 2.17792 2.19804 2.21234 2.22052 2.25752 2.30155 2.31237 2.35143 2.37052 2.39322 2.41714 2.42489 2.42929 2.43602 2.48380 2.49842 2.51227 2.51406 2.53459 2.65692 2.65988 2.72450 2.73117 2.75060 2.77128 2.77728 2.79905 2.81726 2.82654 2.83081 2.84175 2.91628 2.95717 2.99028 3.01200 3.03873 3.05150 3.09503 3.16728 3.18813 3.20247 3.23224 3.24735 3.44451 3.51762 3.71375 3.71812 2-A. 4.59627369e-01 6.82229930e-01 4.85388078e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1683 1.7341 1.2337 2.4277 -70.5347 -67.5490 -62.5093 2.4237 -1.1818 -0.7629 -3.6704 -0.6847 4.3550 2.4237 -1.1818 -0.7629 2.9302 35.3603 0.7867 0.8417 8.3947 5.4628 2.5852 5.0090 3.0628 -3.2988 -1511.1436 -745.7520 -340.2204 45.1256 16.1636 -30.1804 -12.1644 5.8013 -15.3269 -363.1959 -284.8790 -182.1578 -3.7701 -9.3659 1.1172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -466.9509085 0.788126 0. 0.75093 8.335E-9 1.192E-5 -2.5832365,-0.0532194,2.6364559,0.8764814,-2.295507,0.7644255 C01 [X(C8H13B1N1O1)] 0.311474 0.8706067 0.2394254 0.000004453 -0.000002663 -0.000008958 0.000003760 0.000001114 -0.000004077 -0.000000881 -0.000006066 0.000000405 0.000000618 0.000008762 0.000002305 -0.000005603 -0.000003625 0.000003918 -0.000001598 0.000000683 -0.000002314 -0.000000329 0.000000924 -0.000001690 0.000012705 -0.000003871 0.000008886 0.000011477 0.000001482 0.000007279 -0.000013155 0.000010960 -0.000012059 0.000000526 -0.000001068 0.000008165 0.000031137 0.000012076 -0.000046203 -0.000033561 0.000007394 0.000002961 -0.000004963 -0.000031602 0.000041196 -0.000010559 -0.000007184 0.000022493 0.000001032 -0.000001053 -0.000001583 0.000013692 0.000019700 -0.000019247 -0.000006935 -0.000008220 -0.000001793 0.000002514 0.000000925 -0.000000512 0.000000226 0.000000885 0.000000362 -0.000005269 0.000001711 0.000001033 -0.000000065 0.000001477 -0.000000811 0.000001040 -0.000001280 0.000000060 -0.000000261 -0.000001460 0.000000184 136.90269999999998 AuxInfo=1/0/N:3,2,4,1,5,8,11;12,18,15,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:24nC3C3C3C3C3HHBHHNC3HHC3HOCHHHHHH/rB:s1;s2;s3;s4;s3;s4;;s8;s8;s1s5s8;;s12;s12;s12;s15;s15;s17;s18;s18;s18;s2;s1;s5;/rC:1.0076,-.3807,1.4952;1.8611,.6857,1.4282;2.4233,1.0918,.1978;2.0528,.3541,-.9515;1.1977,-.7062,-.8627;3.1094,1.9359,.1363;2.4413,.6225,-1.9356;-.228,-2.2441,.4447;-.4776,-2.8543,-.5631;-.6296,-2.5723,1.5324;.6567,-1.1282,.3607;-3.0725,-.9918,-.0302;-3.1913,-1.4967,-.9906;-3.5482,-1.4133,.8544;-2.3544,.1284,.0733;-2.2248,.642,1.0362;-1.7187,.6856,-.9716;-1.0942,1.9233,-.7355;-.5368,2.1831,-1.6434;-1.836,2.7153,-.5317;-.3818,1.8633,.1049;2.0981,1.216,2.3526;.5617,-.7228,2.4285;.8809,-1.2841,-1.7294; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 66 C1[X(C8H13BNO)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90269999999998 AuxInfo=1/0/N:3,2,4,1,5,8,11;12,18,15,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:24nC3C3C3C3C3HHBHHNC3HHC3HOCHHHHHH/rB:s1;s2;s3;s4;s3;s4;;s8;s8;s1s5s8;;s12;s12;s12;s15;s15;s17;s18;s18;s18;s2;s1;s5;/rC:1.0076,-.3807,1.4952;1.8611,.6857,1.4282;2.4233,1.0918,.1978;2.0528,.3541,-.9515;1.1977,-.7062,-.8627;3.1094,1.9359,.1363;2.4413,.6225,-1.9356;-.228,-2.2441,.4447;-.4776,-2.8543,-.5631;-.6296,-2.5723,1.5324;.6567,-1.1282,.3607;-3.0725,-.9918,-.0302;-3.1913,-1.4967,-.9906;-3.5482,-1.4133,.8544;-2.3544,.1284,.0733;-2.2248,.642,1.0362;-1.7187,.6856,-.9716;-1.0942,1.9233,-.7355;-.5368,2.1831,-1.6434;-1.836,2.7153,-.5317;-.3818,1.8633,.1049;2.0981,1.216,2.3526;.5617,-.7228,2.4285;.8809,-1.2841,-1.7294; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 1 1 11 1 1 14 12 1 1 12 1 16 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 3 1 1 2 0 1 1 0 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "41_OMe_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 8 8 8 9 10 12 12 12 15 15 17 18 18 18 2 11 23 3 22 4 6 5 7 11 24 9 10 11 13 14 13 14 15 16 17 18 19 20 21 1.3675 1.4032 1.0894 1.4124 1.0917 1.4149 1.0896 1.3651 1.0916 1.4027 1.0888 1.2042 1.2051 1.4266 3.0643 3.2126 1.0915 1.0893 1.3346 1.099 1.344 1.4063 1.0967 1.1041 1.1034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 11 1 1 3 2 2 4 3 3 5 4 4 11 9 9 10 8 8 1 1 5 13 13 14 9 10 12 12 16 15 17 17 17 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 9 10 11 11 11 12 12 12 13 14 15 15 15 17 18 18 18 18 18 18 11 23 23 3 22 22 4 6 6 5 7 7 11 24 24 10 11 11 13 14 5 8 8 14 15 15 12 12 16 17 17 18 19 20 21 20 21 21 122.1293 122.8443 115.0207 121.019 118.2139 120.7671 116.965 121.5051 121.5298 121.0757 120.7273 118.1964 122.1391 122.8766 114.9839 123.2494 118.3993 118.2229 94.3486 90.8043 116.6466 121.613 121.7278 119.2141 121.0007 119.7852 89.1867 85.0848 121.5741 122.8309 115.5763 116.3817 107.168 111.3433 111.5144 108.9297 108.3793 109.4067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 11 11 23 23 2 2 23 23 1 1 22 22 2 2 6 6 3 3 7 7 4 4 24 24 10 11 9 11 9 9 10 10 8 8 14 15 13 15 13 13 14 14 12 16 15 15 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 10 12 12 12 12 12 12 12 12 15 15 17 17 17 2 2 2 2 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 9 9 10 10 11 11 11 11 13 14 13 13 14 14 15 15 15 15 17 17 18 18 18 3 22 3 22 5 8 5 8 4 6 4 6 5 7 5 7 11 24 11 24 1 8 1 8 13 13 14 14 1 5 1 5 12 12 9 9 10 10 16 17 16 17 18 18 19 20 21 0.5582 -179.3962 179.64 -0.3144 -1.685 179.5839 179.1663 0.4352 0.5441 -179.5828 -179.5027 0.3705 -0.4592 179.2509 179.6677 -0.6222 -0.7327 179.0185 179.55 -0.6987 1.7722 -179.4982 -177.9973 0.7322 83.7942 -100.4031 -76.8814 107.309 -179.147 2.1864 -3.1305 178.2029 -5.6479 -9.4182 -97.1668 82.7487 100.5677 -79.3489 -179.7165 -1.3582 0.1986 178.5568 174.876 -6.6747 173.9427 -67.028 55.485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00118 0.00130 0.00341 0.00564 0.00756 0.00977 0.01309 0.01399 0.01496 0.01661 0.01708 0.01965 0.02211 0.02224 0.02456 0.02611 0.02816 0.03077 0.03127 0.04528 0.05649 0.08519 0.08601 0.09211 0.10572 0.11268 0.11416 0.11776 0.12216 0.12606 0.13041 0.14017 0.14876 0.18586 0.18746 0.19093 0.19146 0.19356 0.21289 0.21869 0.23343 0.24106 0.25362 0.29669 0.30392 0.33272 0.34188 0.34546 0.35134 0.35403 0.35687 0.36536 0.36691 0.36877 0.37089 0.37226 0.37519 0.38368 0.39590 0.41324 0.43920 0.46911 0.49430 0.55540 0.66008 Angle between quadratic step and forces= 69.46 degrees. 1 2 3 0.00437737 0.00003412 0.00000000 0.00001857 0.00000420 0.00000420 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.58426 2.65171 2.05874 2.66905 2.06307 2.67385 2.05898 2.57963 2.06278 2.65065 2.05756 2.27568 2.27727 2.69579 5.79076 6.07095 2.06265 2.05843 2.52207 2.07677 2.53978 2.65757 2.07239 2.08644 2.08504 2.13156 2.14404 2.00749 2.11218 2.06322 2.10778 2.04142 2.12066 2.12109 2.11317 2.10709 2.06292 2.13173 2.14460 2.00685 2.15111 2.06646 2.06338 1.64669 1.58483 2.03587 2.12255 2.12455 2.08068 2.11186 2.09065 1.55660 1.48501 2.12187 2.14380 2.01719 2.03124 1.87044 1.94331 1.94629 1.90118 1.89157 1.90951 0.00974 -3.13106 3.13531 -0.00549 -0.02941 3.13433 3.12704 0.00760 0.00950 -3.13431 -3.13291 0.00647 -0.00801 3.12852 3.13579 -0.01086 -0.01279 3.12446 3.13374 -0.01219 0.03093 -3.13284 -3.10664 0.01278 1.46249 -1.75237 -1.34183 1.87290 -3.12670 0.03816 -0.05464 3.11023 -0.09857 -0.16438 -1.69588 1.44424 1.75524 -1.38490 -3.13664 -0.02371 0.00347 3.11640 3.05216 -0.11650 3.03587 -1.16986 0.96840 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00000 0.00003 -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 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00003 -0.00000 0.00002 0.00000 0.00002 0.00000 -0.00007 -0.00001 0.00001 0.03023 -0.00708 -0.00000 0.00014 -0.00001 0.00003 0.00009 -0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00004 0.00002 -0.00003 0.00069 0.00049 0.00001 0.00008 -0.00009 -0.00009 0.00017 -0.00008 -0.01214 0.00618 -0.00000 0.00012 -0.00013 -0.00004 0.00010 -0.00001 0.00001 0.00004 -0.00001 -0.00012 -0.00006 -0.00006 -0.00006 -0.00006 0.00035 0.00045 0.00035 0.00045 -0.00016 -0.00009 -0.00016 -0.00010 0.00008 0.00014 0.00002 0.00008 0.00022 0.00004 0.00016 -0.00002 -0.00043 -0.00053 -0.00027 -0.00036 -0.00016 0.00026 0.00191 0.00149 0.00098 0.00109 0.00138 0.00148 -0.00241 -0.00229 0.00157 0.00110 0.01091 0.01138 -0.00038 -0.00103 -0.00085 -0.00150 -0.00585 -0.00646 -0.00428 -0.00418 -0.00433 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00000 0.00002 0.00000 0.00002 0.00000 -0.00007 -0.00002 0.00001 0.03023 -0.00708 0.00000 0.00014 -0.00001 0.00003 0.00009 -0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00003 -0.00003 0.00067 0.00047 0.00001 0.00008 -0.00009 -0.00007 0.00016 -0.00009 -0.01213 0.00619 -0.00000 0.00012 -0.00013 -0.00004 0.00010 -0.00001 0.00001 0.00004 -0.00001 -0.00012 -0.00006 -0.00006 -0.00006 -0.00006 0.00035 0.00045 0.00035 0.00045 -0.00016 -0.00009 -0.00016 -0.00010 0.00008 0.00014 0.00002 0.00008 0.00022 0.00004 0.00016 -0.00002 -0.00043 -0.00053 -0.00027 -0.00036 -0.00016 0.00026 0.00191 0.00150 0.00098 0.00109 0.00138 0.00148 -0.00240 -0.00230 0.00156 0.00110 0.01092 0.01138 -0.00038 -0.00103 -0.00085 -0.00150 -0.00585 -0.00646 -0.00428 -0.00418 -0.00433 2.58425 2.65173 2.05874 2.66904 2.06307 2.67383 2.05898 2.57965 2.06278 2.65067 2.05756 2.27561 2.27725 2.69580 5.82099 6.06386 2.06265 2.05857 2.52206 2.07679 2.53987 2.65754 2.07240 2.08644 2.08506 2.13156 2.14404 2.00749 2.11217 2.06322 2.10779 2.04144 2.12066 2.12108 2.11318 2.10709 2.06291 2.13171 2.14463 2.00684 2.15113 2.06649 2.06335 1.64737 1.58531 2.03587 2.12263 2.12446 2.08060 2.11202 2.09056 1.54448 1.49120 2.12187 2.14392 2.01706 2.03120 1.87054 1.94330 1.94631 1.90122 1.89156 1.90938 0.00968 -3.13112 3.13525 -0.00555 -0.02906 3.13478 3.12739 0.00804 0.00934 -3.13440 -3.13307 0.00637 -0.00793 3.12866 3.13581 -0.01078 -0.01257 3.12451 3.13390 -0.01221 0.03050 -3.13336 -3.10690 0.01242 1.46233 -1.75211 -1.33992 1.87439 -3.12572 0.03925 -0.05326 3.11171 -0.10097 -0.16668 -1.69432 1.44533 1.76616 -1.37352 -3.13703 -0.02474 0.00261 3.11490 3.04631 -0.12296 3.03159 -1.17403 0.96406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.024274 0.004381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.677666e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 230 A 219 A 219 366 230 41 40 589.5023126090 24 24 24 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 -0.0164389334 0.000000 1.367530 0.000000 2.419856 1.412400 0.000000 2.760184 2.410255 1.414942 0.000000 2.387880 2.761479 2.420640 1.365084 0.000000 3.410439 2.188700 1.089565 2.191260 3.410809 0.000000 3.851303 3.414066 2.184478 1.091575 2.112608 2.542502 0.000000 2.470360 3.730336 4.268312 3.728572 2.471249 5.357825 4.583497 0.000000 3.544156 4.686796 4.956348 4.104603 2.740544 6.025106 4.742543 1.204240 0.000000 2.735917 4.102367 4.952513 4.682888 3.543768 6.021151 5.627158 1.205079 2.119848 0.000000 1.403227 2.424934 2.841762 2.422419 1.402661 3.931285 3.394507 1.426553 2.262602 2.261241 0.000000 4.398624 5.411275 5.881959 5.378588 4.359939 6.842191 6.052983 3.144087 3.238304 3.302678 3.752171 0.000000 5.005565 6.011700 6.295740 5.561281 4.461416 7.263044 6.091807 3.376386 3.064339 3.752978 4.095021 1.091506 0.000000 4.715076 5.830561 6.508848 6.144586 5.096220 7.487080 6.913930 3.446991 3.676183 3.212606 4.243374 1.089274 1.881089 0.000000 3.685661 4.462853 4.875459 4.530390 3.766917 5.755370 5.222876 3.207544 3.581029 3.521042 3.275440 1.334624 2.114994 2.100490 0.000000 3.421260 4.104953 4.744528 4.725646 4.139654 5.562223 5.532165 3.559006 4.223050 3.622466 3.448632 2.127188 3.100943 2.451165 1.098978 0.000000 3.828134 4.309759 4.323024 3.786066 3.233225 5.108932 4.270675 3.579240 3.773284 4.250864 3.272191 2.352130 2.632714 3.329639 1.343993 2.071079 0.000000 3.834285 3.866138 3.732998 3.523140 3.490407 4.293052 3.953763 4.417055 4.820298 5.056643 3.684958 3.592880 4.019863 4.436488 2.337477 2.461495 1.406328 0.000000 4.336943 4.174564 3.652819 3.244950 3.459126 4.064838 3.374856 4.904663 5.152265 5.719143 4.050377 4.371760 4.584052 5.314293 3.236143 3.522095 2.022596 1.096659 0.000000 4.666834 4.650725 4.616256 4.568811 4.584653 5.050810 4.964495 5.304194 5.732909 5.802962 4.667155 3.939866 4.448369 4.679485 2.706761 2.628325 2.080152 1.104098 1.790892 0.000000 2.983051 2.858040 2.910742 3.052969 3.167505 3.492076 3.697731 4.124288 4.765589 4.666226 3.176924 3.925525 4.514762 4.617747 2.627171 2.399114 2.081650 1.103356 1.784124 1.801660 0.000000 2.115104 1.091731 2.182734 3.414875 3.852755 2.540276 4.342655 4.585102 5.630488 4.739692 3.397123 6.106353 6.820083 6.406097 5.118874 4.555231 5.089135 4.497435 4.883215 5.103333 3.408905 0.000000 1.089436 2.161725 3.425559 3.848012 3.352119 4.337535 4.938439 2.621684 3.817387 2.375443 2.109277 4.396031 5.135560 4.454804 3.843838 3.400835 4.329444 4.444591 5.121659 5.131474 3.602351 2.474972 0.000000 3.351192 3.848568 3.426080 2.159308 1.088813 4.337744 2.472374 2.622570 2.381413 3.818467 2.107860 4.313022 4.144120 5.129270 3.963833 4.582996 3.348387 3.895716 3.746840 4.981105 3.855568 4.939115 4.207715 0.000000 C8H13BNO(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90269999999998 AuxInfo=1/0/N:3,2,4,1,5,8,11;12,18,15,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:24nC3C3C3C3C3HHBHHNC3HHC3HOCHHHHHH/rB:s1;s2;s3;s4;s3;s4;;s8;s8;s1s5s8;;s12;s12;s12;s15;s15;s17;s18;s18;s18;s2;s1;s5;/rC:1.1375,-1.0015,1.0403;2.1203,-.0691,1.2263;2.5813,.7263,.154;1.9723,.5195,-1.1063;.9913,-.4155,-1.2699;3.3686,1.4668,.2918;2.2728,1.1091,-1.9744;-.4704,-2.2066,-.3967;-.9253,-2.3607,-1.5011;-.7799,-2.8897,.5466;.5481,-1.2248,-.2134;-3.1428,-.6261,.0989;-3.4483,-.7129,-.9453;-3.563,-1.3109,.8345;-2.2645,.3024,.4833;-1.9469,.3952,1.5313;-1.6872,1.1594,-.3761;-.868,2.1535,.1883;-.3935,2.6914,-.6413;-1.4585,2.8684,.7876;-.0748,1.715,.8175;2.5412,.0446,2.2272;.7638,-1.6346,1.8444;.4922,-.5882,-2.2221; 1.5729989 0.8355488 0.6940342 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= 230 230 230 230 230 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -466.950908502821 -466.950908503 1 0.7881 4.618535590644e+02 -2.261752819420e+03 7.434624781769e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572752274 LenY= 1572698933 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. 0.7881 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7195 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1178736033. 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= 24090 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.93D-14 1.33D-09 XBig12= 1.14D+02 4.65D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.93D-14 1.33D-09 XBig12= 1.02D+01 5.97D-01. 72 vectors produced by pass 2 Test12= 1.93D-14 1.33D-09 XBig12= 3.89D-01 1.48D-01. 72 vectors produced by pass 3 Test12= 1.93D-14 1.33D-09 XBig12= 6.81D-03 1.47D-02. 72 vectors produced by pass 4 Test12= 1.93D-14 1.33D-09 XBig12= 6.40D-05 8.37D-04. 72 vectors produced by pass 5 Test12= 1.93D-14 1.33D-09 XBig12= 6.66D-07 8.06D-05. 72 vectors produced by pass 6 Test12= 1.93D-14 1.33D-09 XBig12= 6.19D-09 5.87D-06. 35 vectors produced by pass 7 Test12= 1.93D-14 1.33D-09 XBig12= 5.27D-11 5.48D-07. 6 vectors produced by pass 8 Test12= 1.93D-14 1.33D-09 XBig12= 4.21D-13 5.53D-08. 3 vectors produced by pass 9 Test12= 1.93D-14 1.33D-09 XBig12= 3.05D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.88D-15 Solved reduced A of dimension 548 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.957 42.452 115.842 8.919 -0.018 99.906 123.372 44.222 124.080 10.325 -0.678 114.345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C H H B H H N C H H C H O C H H H H H H 13 13 13 13 13 1 1 11 1 1 14 13 1 1 13 1 17 13 1 1 1 1 1 1 0.05995 -0.05236 0.09089 -0.05029 0.05774 -0.00752 0.00186 0.02695 -0.00295 -0.00293 -0.01246 0.00329 -0.00004 -0.00003 0.00098 -0.00003 0.00251 -0.00053 -0.00001 -0.00006 0.00003 0.00201 -0.00527 -0.00508 67.39624 -58.86043 102.17442 -56.53808 64.91368 -33.62481 8.31687 38.66237 -13.19778 -13.09844 -4.02660 3.70346 -0.19294 -0.11977 1.10440 -0.13762 -1.51936 -0.59762 -0.06592 -0.27375 0.14359 8.98086 -23.54599 -22.68607 24.04865 -21.00286 36.45838 -20.17419 23.16281 -11.99817 2.96767 13.79569 -4.70930 -4.67385 -1.43679 1.32149 -0.06885 -0.04274 0.39408 -0.04911 -0.54215 -0.21325 -0.02352 -0.09768 0.05124 3.20459 -8.40180 -8.09495 22.48097 -19.63373 34.08172 -18.85907 21.65287 -11.21603 2.77421 12.89638 -4.40231 -4.36917 -1.34313 1.23534 -0.06436 -0.03995 0.36839 -0.04591 -0.50681 -0.19934 -0.02199 -0.09131 0.04790 2.99569 -7.85410 -7.56726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.085734 -0.032741 0.118687 -0.028026 0.079262 0.019565 0.000898 0.031945 -0.000300 -0.002345 0.045670 0.007736 0.002720 0.002599 0.002522 0.002268 0.009599 0.000645 -0.000330 0.000302 0.001077 0.000241 -0.008440 -0.004468 0.075616 -0.026060 0.120880 -0.029184 0.071748 0.015472 -0.001151 0.019940 -0.004622 0.003698 0.042106 -0.001897 -0.001744 -0.001433 0.001087 -0.001434 -0.003910 0.001884 0.002469 0.000938 0.002429 0.001724 0.002112 -0.012528 -0.161350 0.058801 -0.239567 0.057210 -0.151010 -0.035037 0.000253 -0.051885 0.004922 -0.001353 -0.087776 -0.005839 -0.000976 -0.001166 -0.003609 -0.000834 -0.005690 -0.002530 -0.002139 -0.001240 -0.003506 -0.001964 0.006328 0.016996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.270078 0.115952 -0.380289 0.105149 -0.261319 0.019202 0.005851 -0.071396 0.000782 0.003412 -0.150002 -0.006318 -0.000708 0.000313 -0.005579 -0.002113 -0.006947 -0.002725 -0.002206 -0.001544 -0.002713 0.007107 -0.000143 -0.005488 -0.085927 0.028477 -0.120463 0.039714 -0.084134 0.001133 0.004187 -0.025082 0.008122 -0.006456 -0.049670 -0.001818 0.001330 -0.001570 -0.003018 -0.001687 -0.004400 -0.000184 0.000871 -0.000407 -0.001974 -0.001640 -0.015239 0.015948 0.077800 -0.037366 0.124281 -0.025585 0.087091 0.012172 0.002238 0.025972 0.006808 -0.008387 0.048360 0.001120 -0.000109 -0.000323 0.003448 0.001384 0.001631 0.000895 -0.000396 0.000612 0.002028 -0.003126 -0.018652 0.009259 0.6565 0.496 0.5684 -0.2839 -0.5356 0.7953 0.6989 -0.6835 -0.2108 -0.1927 -0.1831 0.3758 -25.859 -24.566 50.426 -9.227 -8.766 17.993 -8.626 -8.194 16.82 1 C 13 0.6966 -0.6854 -0.2121 0.3693 0.0891 0.925 0.6151 0.7227 -0.3151 -0.1555 0.0666 0.0889 -20.865 8.933 11.931 -7.445 3.188 4.257 -6.96 2.98 3.98 2 C 13 0.058 -0.246 0.9675 0.7227 0.679 0.1293 -0.6888 0.6917 0.2171 -0.2784 -0.2602 0.5386 -37.356 -34.915 72.27 -13.329 -12.458 25.788 -12.461 -11.646 24.107 3 C 13 0.6945 -0.6838 -0.2237 -0.2499 -0.5208 0.8163 0.6747 0.511 0.5326 -0.1443 0.0614 0.083 -19.37 8.236 11.134 -6.912 2.939 3.973 -6.461 2.747 3.714 4 C 13 0.5985 0.7217 -0.3477 0.4027 0.1042 0.9094 0.6925 -0.6843 -0.2283 -0.1869 -0.1783 0.3652 -25.086 -23.925 49.012 -8.951 -8.537 17.489 -8.368 -7.981 16.348 5 C 13 0.0618 -0.2425 0.9682 0.6911 -0.6895 -0.2168 0.7201 0.6825 0.125 -0.038 1.0E-4 0.038 -20.282 0.028 20.254 -7.237 0.01 7.227 -6.765 0.009 6.756 6 H 1 -0.6875 0.6976 0.2019 -0.2378 -0.479 0.845 0.6862 0.5329 0.4952 -0.0063 -0.0022 0.0085 -3.345 -1.171 4.516 -1.194 -0.418 1.611 -1.116 -0.391 1.506 7 H 1 0.067 -0.2525 0.9653 0.6954 0.7056 0.1363 0.7155 -0.6621 -0.2228 -0.0604 -0.0454 0.1058 -10.345 -7.775 18.12 -3.691 -2.774 6.465 -3.451 -2.593 6.044 8 B 11 0.4341 0.6992 -0.568 0.7442 -0.6337 -0.2112 0.5076 0.331 0.7955 -0.0097 -0.0033 0.0129 -5.157 -1.746 6.903 -1.84 -0.623 2.463 -1.72 -0.582 2.303 9 H 1 0.5245 0.3545 0.7741 0.7476 -0.6268 -0.2195 0.4073 0.6939 -0.5938 -0.0096 -0.0033 0.0129 -5.105 -1.766 6.871 -1.822 -0.63 2.452 -1.703 -0.589 2.292 10 H 1 0.7208 0.6619 0.2056 0.0094 -0.3059 0.952 0.693 -0.6843 -0.2267 -0.1062 -0.1038 0.21 -4.097 -4.003 8.101 -1.462 -1.429 2.891 -1.367 -1.335 2.702 11 N 14 0.033 -0.2089 0.9774 0.4576 0.8726 0.171 0.8886 -0.4416 -0.1243 -0.0061 -0.005 0.0111 -0.824 -0.67 1.494 -0.294 -0.239 0.533 -0.275 -0.223 0.498 12 C 13 0.2011 0.9626 -0.1817 -0.2638 0.2318 0.9363 0.9434 -0.1403 0.3006 -0.0019 -0.0014 0.0032 -0.999 -0.735 1.733 -0.356 -0.262 0.619 -0.333 -0.245 0.578 13 H 1 0.2655 0.4667 0.8436 -0.2334 0.8801 -0.4135 0.9354 0.0871 -0.3426 -0.0018 -0.0014 0.0032 -0.981 -0.728 1.709 -0.35 -0.26 0.61 -0.327 -0.243 0.57 14 H 1 0.0188 -0.4547 0.8904 0.7176 0.6263 0.3047 0.6962 -0.6332 -0.3381 -0.0054 -0.0036 0.0091 -0.729 -0.487 1.216 -0.26 -0.174 0.434 -0.243 -0.162 0.406 15 C 13 0.2155 0.8658 -0.4517 0.5264 0.2866 0.8005 0.8225 -0.4103 -0.3939 -0.0027 -0.0014 0.0041 -1.431 -0.772 2.204 -0.511 -0.276 0.786 -0.477 -0.258 0.735 16 H 1 0.4299 0.6051 0.6701 -0.1096 -0.7017 0.704 0.8962 -0.376 -0.2354 -0.007 -0.0066 0.0137 0.509 0.48 -0.989 0.182 0.171 -0.353 0.17 0.16 -0.33 17 O 17 -0.1767 -0.285 0.9421 0.7707 0.5553 0.3126 -0.6122 0.7813 0.1215 -0.0028 -0.0014 0.0042 -0.371 -0.187 0.558 -0.132 -0.067 0.199 -0.124 -0.062 0.186 18 C 13 -0.4797 -0.1423 0.8658 0.728 0.4864 0.4832 -0.4899 0.8621 -0.1297 -0.0026 -0.0012 0.0038 -1.364 -0.654 2.018 -0.487 -0.233 0.72 -0.455 -0.218 0.673 19 H 1 0.0034 -0.2513 0.9679 0.7881 0.5965 0.152 -0.6156 0.7623 0.2001 -0.0014 -9.0E-4 0.0023 -0.747 -0.505 1.252 -0.267 -0.18 0.447 -0.249 -0.168 0.418 20 H 1 0.2517 -0.1819 0.9506 0.7606 0.6444 -0.0781 -0.5984 0.7427 0.3005 -0.0044 -0.001 0.0054 -2.357 -0.544 2.9 -0.841 -0.194 1.035 -0.786 -0.181 0.967 21 H 1 -0.6837 0.6908 0.2353 0.3731 0.0538 0.9262 0.6272 0.7211 -0.2945 -0.0064 -0.0028 0.0092 -3.401 -1.497 4.899 -1.214 -0.534 1.748 -1.135 -0.499 1.634 22 H 1 0.6395 0.4577 0.6178 0.6971 -0.684 -0.2149 -0.3242 -0.5681 0.7564 -0.0233 -0.0036 0.0269 -12.413 -1.922 14.335 -4.429 -0.686 5.115 -4.141 -0.641 4.782 23 H 1 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1757.100S 2024-06-29T09:13:01.000 -19.28351 -14.48948 -10.35277 -10.34911 -10.33852 -10.33727 -10.31040 -10.30775 -10.30319 -10.27973 -6.85681 -1.16074 -1.05630 -0.90402 -0.86382 -0.86057 -0.77401 -0.74499 -0.72428 -0.66653 -0.66075 -0.60362 -0.58086 -0.57684 -0.56085 -0.55596 -0.55149 -0.52410 -0.50982 -0.48797 -0.48641 -0.46958 -0.44921 -0.44519 -0.43825 -0.41542 -0.40769 -0.39577 -0.36475 -0.30592 -0.21446 0.05475 0.06639 0.10370 0.13588 0.15490 0.16479 0.17462 0.18771 0.19362 0.19928 0.20608 0.21483 0.21968 0.22494 0.23435 0.23932 0.24705 0.26138 0.27297 0.31548 0.33461 0.34610 0.36244 0.37965 0.39307 0.41734 0.42615 0.43610 0.45294 0.47016 0.49651 0.51622 0.52587 0.52990 0.54164 0.55537 0.55907 0.56682 0.57924 0.59117 0.60679 0.62129 0.62893 0.65242 0.67257 0.69630 0.70255 0.70528 0.72109 0.72268 0.74030 0.74275 0.75345 0.76472 0.76514 0.77252 0.78346 0.78756 0.79580 0.79798 0.80935 0.82577 0.83616 0.84428 0.86272 0.87839 0.90642 0.92616 0.95046 0.96350 0.98010 1.02830 1.04302 1.07010 1.09476 1.11584 1.14578 1.16032 1.18489 1.22497 1.27684 1.28356 1.29671 1.32131 1.33208 1.34093 1.35357 1.36198 1.37612 1.40602 1.41831 1.44026 1.47798 1.49891 1.52526 1.54860 1.58745 1.61378 1.63248 1.67617 1.70028 1.73249 1.74784 1.76589 1.79019 1.80540 1.82187 1.83249 1.83940 1.84256 1.85334 1.85595 1.86419 1.87868 1.90266 1.90612 1.92632 1.95202 1.96669 1.97125 1.98208 1.98962 1.99704 2.01784 2.03402 2.05770 2.06344 2.06666 2.09331 2.09641 2.12343 2.17447 2.19701 2.20973 2.21730 2.25799 2.30042 2.30117 2.35122 2.36994 2.39164 2.41205 2.42059 2.42450 2.43232 2.47807 2.49315 2.51167 2.51353 2.52647 2.65266 2.65706 2.71548 2.73023 2.75022 2.76850 2.77259 2.79705 2.81295 2.82141 2.82434 2.84105 2.91611 2.95708 2.98650 3.01163 3.03538 3.04877 3.09200 3.16715 3.18449 3.20230 3.23037 3.24721 3.44130 3.51751 3.71132 3.71758 -19.28344 -14.48845 -10.35271 -10.34912 -10.33440 -10.33327 -10.31255 -10.30976 -10.29723 -10.27962 -6.85544 -1.16062 -1.05005 -0.89739 -0.86057 -0.85661 -0.77389 -0.72884 -0.72272 -0.66637 -0.65664 -0.60352 -0.57300 -0.57253 -0.55931 -0.55581 -0.54986 -0.52202 -0.49263 -0.48686 -0.48343 -0.46947 -0.44597 -0.44278 -0.43590 -0.41500 -0.40623 -0.37062 -0.34397 -0.30389 0.00572 0.06369 0.08726 0.11074 0.13683 0.15527 0.16612 0.17615 0.19224 0.19958 0.20664 0.21169 0.21632 0.22170 0.22621 0.23576 0.24007 0.24964 0.26499 0.27626 0.31759 0.33655 0.34948 0.36419 0.38150 0.39548 0.41872 0.42743 0.43972 0.46316 0.47232 0.49962 0.51966 0.52898 0.53196 0.54556 0.55725 0.56194 0.57277 0.58471 0.59581 0.61076 0.62382 0.63307 0.65767 0.67761 0.69733 0.70445 0.71097 0.72455 0.72839 0.74135 0.74408 0.75490 0.76557 0.76604 0.77530 0.78716 0.79138 0.79666 0.80014 0.80967 0.83045 0.83920 0.84661 0.86534 0.87880 0.90900 0.92751 0.95143 0.96600 0.98249 1.03855 1.04951 1.07211 1.09759 1.11702 1.14639 1.17324 1.18749 1.22623 1.27800 1.28785 1.29807 1.32171 1.33679 1.34925 1.35851 1.36595 1.37994 1.40739 1.42044 1.44706 1.48915 1.50028 1.52588 1.54908 1.58848 1.61731 1.63347 1.68030 1.70047 1.73605 1.74921 1.76657 1.79361 1.80811 1.82352 1.83774 1.84154 1.84708 1.85596 1.85937 1.86756 1.88034 1.90434 1.90734 1.92954 1.95336 1.96946 1.97810 1.98555 1.99190 1.99979 2.02326 2.03689 2.06093 2.06633 2.06863 2.09639 2.10254 2.13324 2.17792 2.19804 2.21234 2.22052 2.25752 2.30155 2.31237 2.35143 2.37052 2.39322 2.41714 2.42489 2.42929 2.43602 2.48380 2.49842 2.51227 2.51406 2.53459 2.65692 2.65988 2.72450 2.73117 2.75060 2.77128 2.77728 2.79905 2.81726 2.82654 2.83081 2.84175 2.91628 2.95717 2.99028 3.01200 3.03873 3.05150 3.09503 3.16728 3.18813 3.20247 3.23224 3.24735 3.44451 3.51762 3.71375 3.71812 2-A. 4.59629014e-01 6.82231416e-01 4.85388265e-01 1.22956806e+02 4.24522929e+01 1.15841523e+02 8.91871527e+00 -1.76054386e-02 9.99055478e+01 -6.1682 0.0003 0.0004 0.0005 4.0834 8.5910 26.4669 48.7905 66.7368 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 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9066 48.7652 66.7078 78.0047 89.2840 105.9586 127.3831 173.0164 178.4900 320.6423 374.5154 405.6921 422.0521 523.1489 527.5151 535.0598 644.7771 653.3392 700.6189 719.4736 794.4077 807.8829 818.4633 859.4068 908.1622 913.4847 943.7694 973.5171 976.4077 995.1324 1018.9682 1027.8043 1102.1852 1131.7673 1134.0595 1184.5094 1197.2074 1198.1119 1213.2741 1296.7049 1336.4314 1343.3122 1354.8753 1357.2769 1404.9219 1418.3831 1472.5511 1481.5568 1483.1512 1487.3360 1565.0095 1682.5790 1754.2776 2590.1761 2689.3580 3023.6662 3113.8716 3146.2001 3182.5877 3191.0179 3219.1120 3222.5796 3244.8189 3253.7306 3264.2293 3303.0133 3.4119 4.5895 3.6396 3.1515 1.9166 3.7487 2.3836 3.2650 1.3281 2.3887 2.3379 3.0581 2.5005 1.0984 6.0246 2.6156 1.6038 6.4129 1.9947 1.4332 1.2990 1.4317 3.9915 1.3895 1.9303 1.4161 1.3567 1.2557 1.3106 1.1564 4.7478 2.3894 1.4887 1.3162 1.9995 1.2858 1.2295 2.1981 1.1517 2.6122 1.4074 1.2361 2.9047 3.3441 2.6652 1.2597 1.0637 1.1488 1.6681 1.2287 3.5423 5.6401 4.8825 1.0553 1.1352 1.0362 1.1069 1.0879 1.1026 1.0679 1.0889 1.0907 1.0942 1.0959 1.0969 1.1191 0.0013 0.0064 0.0095 0.0113 0.0090 0.0248 0.0228 0.0576 0.0249 0.1447 0.1932 0.2965 0.2624 0.1771 0.9878 0.4412 0.3928 1.6128 0.5769 0.4371 0.4830 0.5506 1.5754 0.6047 0.9380 0.6962 0.7120 0.7012 0.7362 0.6747 2.9045 1.4872 1.0655 0.9933 1.5151 1.0629 1.0383 1.8591 0.9988 2.5879 1.4810 1.3142 3.1415 3.6297 3.0995 1.4931 1.3590 1.4857 2.1619 1.6014 5.1117 9.4077 8.8529 4.1715 4.8376 5.5816 6.3233 6.3446 6.5803 6.4071 6.6485 6.6735 6.7875 6.8359 6.8864 7.1934 0.4465 1.2022 0.1272 0.0879 5.4690 1.2670 7.2331 0.9759 2.6559 0.9871 0.7488 11.2200 0.3480 0.1469 0.1029 2.4002 37.2210 0.0471 37.2187 6.1551 1.5871 13.2549 0.4268 104.5856 4.7319 14.1091 59.7291 0.1202 0.2362 15.8714 5.6729 17.1949 0.1479 0.5299 9.9839 1.4654 0.5415 53.5231 2.0730 144.5031 8.6371 10.2848 123.3504 41.1670 0.0240 18.9831 10.8827 5.3227 9.6647 25.1003 0.8242 0.4309 123.2170 128.2644 109.7592 56.9121 26.7930 10.7320 10.3230 0.7469 0.7380 7.6280 1.3453 2.0066 0.9928 0.8462 -0.07 -0.06 -0.04 -0.10 -0.05 0.05 -0.06 0.00 0.11 0.01 0.04 0.07 0.03 0.02 -0.02 -0.08 0.01 0.18 0.04 0.08 0.10 0.02 -0.03 -0.16 0.04 0.04 -0.17 -0.00 -0.08 -0.20 -0.00 -0.03 -0.07 0.09 -0.02 0.25 -0.01 -0.11 0.28 0.18 0.03 0.34 0.10 0.04 0.09 0.20 0.14 0.05 0.01 -0.03 -0.04 -0.03 0.09 -0.20 -0.07 -0.00 -0.29 -0.05 0.15 -0.29 0.00 0.22 -0.15 -0.16 -0.08 0.08 -0.10 -0.10 -0.08 0.09 0.05 -0.05 -0.07 -0.01 0.00 -0.15 0.08 -0.01 -0.19 0.07 -0.04 -0.14 -0.03 -0.04 -0.07 -0.11 -0.02 -0.25 0.14 -0.05 -0.17 -0.04 -0.06 0.03 -0.17 0.02 0.07 -0.25 0.02 0.05 -0.14 0.04 -0.02 -0.10 -0.00 0.24 -0.03 -0.11 0.36 -0.05 -0.14 0.21 -0.06 -0.16 0.13 0.04 -0.01 0.01 0.06 0.03 0.15 0.08 0.06 0.04 0.13 0.14 0.08 0.17 0.18 -0.06 0.09 0.09 0.01 0.18 0.20 -0.18 0.15 -0.01 -0.05 0.00 0.02 -0.03 -0.18 -0.03 -0.17 0.16 -0.01 -0.14 0.12 0.01 0.04 -0.02 -0.02 0.18 -0.12 -0.07 0.14 -0.07 -0.09 0.07 -0.06 -0.01 0.32 -0.23 -0.10 -0.03 0.07 -0.08 0.06 0.00 -0.11 -0.12 0.13 -0.07 -0.03 0.06 -0.06 0.03 -0.07 0.05 0.12 -0.14 0.03 -0.02 -0.04 0.05 -0.05 -0.01 0.08 -0.15 0.06 0.10 -0.02 -0.03 0.08 0.04 -0.07 0.09 -0.00 -0.04 0.08 0.10 -0.09 0.16 0.07 -0.13 0.01 -0.26 0.21 0.05 -0.31 0.27 0.01 0.25 -0.15 -0.13 -0.01 0.02 -0.02 -0.06 0.07 0.00 -0.09 0.09 0.01 -0.05 0.05 -0.00 0.00 0.00 -0.02 -0.13 0.14 0.02 -0.06 0.06 -0.00 0.04 -0.03 -0.03 0.04 -0.03 -0.03 0.04 -0.03 -0.03 0.02 -0.01 -0.02 -0.18 0.14 0.03 -0.21 0.20 0.04 -0.29 0.21 0.04 -0.00 -0.03 0.02 0.03 -0.08 0.02 0.17 -0.16 0.01 0.12 -0.12 0.01 0.42 -0.36 0.03 0.03 0.08 -0.31 -0.10 -0.06 0.33 -0.08 0.09 0.01 0.01 -0.00 -0.02 0.03 -0.03 -0.03 0.00 0.00 0.00 -0.03 0.03 0.01 -0.02 0.02 0.00 0.03 -0.04 -0.01 0.06 -0.07 -0.02 -0.05 0.05 0.01 0.05 -0.05 -0.02 0.05 -0.05 -0.00 0.07 -0.08 -0.01 0.02 -0.01 0.01 0.04 -0.04 -0.01 -0.10 0.10 0.02 -0.45 0.40 0.09 0.09 -0.07 -0.03 0.11 -0.09 -0.03 0.47 -0.39 -0.11 -0.08 0.08 0.00 -0.05 0.04 0.03 -0.16 0.16 0.04 -0.00 -0.06 0.18 0.04 -0.01 -0.12 -0.06 0.07 0.02 -0.00 0.01 0.01 0.10 -0.11 -0.03 -0.08 0.07 0.02 -0.02 0.00 0.00 0.02 -0.03 -0.00 -0.04 0.02 0.01 -0.10 0.09 0.03 0.07 -0.09 -0.02 -0.03 0.02 0.01 -0.18 0.16 0.05 -0.19 0.17 0.06 -0.17 0.16 0.05 -0.12 0.10 0.03 0.10 -0.08 -0.02 -0.14 0.12 0.03 0.25 -0.20 -0.05 0.22 -0.18 -0.05 0.47 -0.39 -0.11 0.08 -0.07 -0.03 0.07 -0.06 -0.03 0.07 -0.06 -0.02 0.05 -0.06 -0.04 0.06 -0.05 -0.02 0.01 -0.03 -0.00 -0.11 0.09 0.03 -0.15 0.14 0.05 0.01 -0.02 0.00 -0.03 0.02 0.01 -0.08 0.06 0.03 -0.06 0.05 0.02 -0.02 0.01 0.01 -0.11 0.10 0.04 -0.08 0.07 0.03 0.01 -0.03 -0.00 0.01 -0.02 -0.00 0.03 -0.04 -0.01 0.00 -0.01 0.00 0.03 -0.02 0.01 0.02 -0.05 0.02 0.07 -0.02 0.03 -0.02 0.03 -0.01 -0.00 0.05 -0.02 -0.11 0.09 -0.02 0.22 -0.16 -0.05 0.05 -0.05 -0.09 0.51 -0.19 0.28 0.34 -0.41 -0.39 -0.03 0.02 0.01 0.04 -0.05 -0.01 -0.01 -0.00 0.01 -0.13 0.12 0.04 -0.00 0.00 0.00 0.13 -0.14 -0.04 -0.02 0.01 0.01 -0.14 0.13 0.05 0.26 -0.27 -0.09 -0.05 0.04 0.02 0.22 -0.21 -0.06 0.31 -0.29 -0.09 0.31 -0.29 -0.09 -0.05 0.05 0.02 -0.02 0.02 0.01 -0.06 0.05 0.02 0.00 0.01 0.01 0.01 -0.00 -0.00 0.05 -0.03 -0.01 -0.01 0.02 -0.00 0.02 -0.01 -0.01 0.06 -0.04 -0.01 0.05 0.03 -0.03 -0.00 -0.03 0.01 -0.02 0.02 0.01 -0.23 0.22 0.07 -0.25 0.24 0.09 0.01 -0.01 -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 0.00 0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.03 -0.04 -0.01 -0.04 0.02 0.01 0.13 -0.12 -0.03 0.00 -0.01 -0.00 0.08 -0.08 -0.02 -0.10 0.08 0.02 0.02 -0.00 -0.00 0.47 -0.40 -0.01 0.05 0.35 -0.41 -0.32 -0.06 0.38 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.02 -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 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.14 0.19 0.33 -0.22 -0.17 -0.15 -0.40 -0.02 -0.07 0.15 -0.06 -0.17 0.17 -0.02 -0.04 0.18 0.04 0.07 -0.16 -0.18 -0.08 -0.38 0.15 0.17 -0.17 0.21 0.23 -0.25 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.00 -0.11 -0.04 -0.07 -0.00 0.01 -0.02 0.06 0.04 0.06 0.03 0.04 0.06 -0.10 0.01 -0.03 0.12 0.09 0.13 0.09 0.01 -0.06 0.23 -0.17 -0.45 0.37 0.22 0.23 0.51 -0.00 0.03 -0.13 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.09 -0.15 0.03 -0.11 -0.02 -0.16 0.08 0.11 -0.14 -0.02 0.02 0.01 -0.08 0.08 0.02 0.12 -0.11 -0.04 -0.09 0.09 0.03 -0.01 0.01 0.01 0.17 -0.16 -0.06 -0.32 0.32 0.10 -0.07 0.06 0.01 -0.19 0.19 0.05 -0.23 0.19 0.05 0.22 -0.22 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 -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 -0.29 0.30 0.09 -0.23 0.23 0.07 -0.21 0.21 0.08 -0.12 0.12 0.05 0.14 -0.13 -0.04 -0.01 0.01 -0.00 -0.14 0.12 0.04 0.12 -0.12 -0.03 -0.00 0.00 -0.01 -0.25 0.22 0.07 -0.00 0.01 -0.03 0.29 -0.22 -0.12 -0.29 0.23 0.03 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 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 -0.01 -0.00 0.00 0.00 0.28 -0.25 -0.09 -0.25 0.26 0.10 0.28 -0.30 -0.08 -0.04 0.04 0.01 0.02 -0.02 -0.01 0.00 -0.00 0.00 -0.02 0.02 0.01 0.04 -0.03 -0.02 0.00 -0.00 0.00 -0.02 0.03 0.01 0.00 -0.01 0.02 -0.49 0.44 0.16 0.49 -0.45 -0.14 0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 0.02 -0.01 -0.02 0.01 -0.02 0.01 -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 0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 -0.00 -0.12 0.12 0.03 0.12 -0.12 -0.05 0.02 0.07 -0.17 0.06 0.11 -0.15 0.24 0.24 0.04 0.08 0.02 0.18 0.04 -0.01 0.18 0.24 0.24 0.04 -0.06 -0.09 0.05 -0.25 -0.25 -0.05 -0.24 -0.26 -0.06 -0.24 -0.26 -0.05 -0.19 -0.17 -0.03 -0.01 -0.01 0.00 -0.03 -0.03 0.01 -0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.01 0.02 -0.01 -0.07 -0.06 -0.07 0.18 0.18 0.00 0.18 0.17 0.07 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.04 0.05 0.02 0.05 -0.03 -0.01 0.01 0.00 0.00 -0.14 -0.16 0.01 -0.42 -0.50 0.13 0.09 0.01 0.31 -0.09 -0.08 -0.14 -0.17 -0.21 -0.10 0.08 0.06 0.09 0.12 0.16 -0.01 -0.00 0.07 -0.14 0.16 0.22 -0.04 0.22 0.26 -0.06 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.05 0.05 0.01 0.10 -0.09 -0.02 -0.04 0.04 0.02 0.09 -0.10 -0.03 -0.05 0.04 0.01 -0.53 0.53 0.16 -0.05 0.05 0.02 0.00 -0.00 -0.00 -0.04 0.04 0.01 -0.04 0.04 0.01 0.05 -0.05 -0.02 -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 -0.04 0.05 0.02 -0.29 0.28 0.08 -0.29 0.28 0.09 0.16 0.20 -0.16 0.20 0.13 0.27 0.01 -0.04 0.14 -0.18 -0.24 0.20 -0.18 -0.12 -0.22 0.02 0.03 -0.30 -0.05 -0.16 0.30 -0.00 0.02 -0.06 0.01 -0.00 -0.06 -0.01 0.03 -0.05 -0.01 0.04 -0.14 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 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.10 -0.00 0.33 0.10 0.12 -0.25 -0.09 -0.04 -0.28 0.07 -0.07 -0.02 -0.04 0.04 0.01 0.13 -0.13 -0.04 -0.04 0.04 0.01 0.07 -0.07 -0.02 -0.49 0.50 0.15 -0.30 0.29 0.10 -0.00 -0.00 -0.00 0.08 -0.07 -0.02 0.08 -0.07 -0.03 -0.10 0.10 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 -0.30 0.30 0.09 -0.03 0.03 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 0.01 -0.00 -0.00 -0.03 0.01 0.01 0.02 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.27 0.22 0.06 0.67 -0.56 -0.14 -0.13 0.12 0.03 0.15 -0.12 -0.04 0.05 -0.04 -0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.02 -0.04 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.09 0.09 0.03 -0.03 0.03 0.01 0.02 -0.02 -0.00 0.02 -0.03 -0.01 0.05 -0.05 -0.02 -0.09 0.09 0.03 -0.22 0.22 0.07 -0.00 0.00 0.00 -0.04 0.05 0.01 0.03 -0.03 -0.01 0.01 -0.01 -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 0.27 -0.27 -0.09 0.50 -0.49 -0.15 -0.29 0.29 0.10 -0.05 0.05 0.01 -0.01 0.01 -0.00 0.07 -0.07 -0.02 -0.03 0.02 0.01 -0.09 0.09 0.04 -0.33 0.33 0.11 0.21 -0.22 -0.07 0.00 0.00 -0.00 -0.04 0.03 0.01 -0.05 0.06 0.02 0.05 -0.04 -0.02 -0.00 0.00 -0.00 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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.05 -0.02 0.26 -0.26 -0.08 0.47 -0.47 -0.16 0.06 0.02 0.18 0.11 0.05 0.20 -0.07 -0.07 -0.01 0.08 0.14 -0.17 0.04 0.10 -0.16 -0.09 -0.04 -0.00 0.29 0.27 -0.02 -0.20 -0.19 -0.04 -0.27 -0.30 -0.01 -0.27 -0.27 -0.10 -0.04 -0.05 -0.01 0.01 -0.01 -0.00 -0.07 0.05 0.01 -0.01 0.02 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 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.29 0.25 0.11 0.06 -0.02 0.17 0.05 0.06 -0.16 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 -0.01 0.00 -0.01 -0.00 0.01 0.02 0.01 0.01 -0.02 -0.00 -0.07 0.05 0.02 -0.08 0.04 0.01 -0.01 0.00 0.00 -0.13 0.10 0.03 0.61 -0.51 -0.14 0.40 -0.36 -0.10 0.06 -0.05 -0.01 -0.01 0.01 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 0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.02 0.01 -0.00 0.00 0.03 0.10 0.06 -0.02 -0.05 -0.08 -0.05 0.00 -0.00 0.00 0.07 0.12 -0.10 -0.27 -0.41 0.05 0.45 0.41 0.39 0.04 0.05 -0.06 -0.07 -0.12 -0.01 -0.01 -0.02 0.13 -0.09 -0.11 -0.03 -0.18 -0.20 -0.14 -0.04 -0.04 -0.07 -0.02 -0.02 -0.06 -0.02 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.07 -0.02 -0.02 -0.01 0.00 -0.00 0.02 0.02 0.03 -0.01 -0.01 0.02 -0.07 -0.00 -0.01 0.07 0.11 0.06 0.04 0.01 -0.04 0.15 0.47 0.47 -0.11 -0.46 -0.40 -0.27 0.00 -0.01 0.03 -0.01 -0.01 0.01 0.02 0.06 -0.00 -0.05 -0.06 -0.05 -0.01 -0.00 0.01 0.02 0.01 -0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.01 -0.08 -0.10 0.02 0.02 0.04 -0.05 -0.02 -0.01 -0.06 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.12 0.11 0.03 0.49 -0.47 -0.14 0.51 -0.43 -0.15 0.04 -0.04 -0.01 -0.02 0.01 0.01 0.06 -0.03 -0.01 0.06 -0.08 -0.03 0.01 -0.00 -0.00 -0.03 0.04 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 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 -0.04 0.04 0.01 0.08 -0.08 -0.03 -0.03 0.03 0.01 0.04 -0.04 -0.01 -0.02 0.02 0.00 0.17 -0.17 -0.04 -0.26 0.25 0.08 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 -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 -0.52 0.53 0.16 0.28 -0.28 -0.08 0.14 -0.14 -0.05 -0.03 0.03 0.01 0.05 -0.05 -0.02 0.01 -0.01 -0.00 -0.08 0.08 0.03 0.05 -0.05 -0.02 -0.05 0.05 0.01 0.53 -0.51 -0.16 0.00 -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 -0.01 -0.00 -0.00 0.01 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 -0.27 0.27 0.08 0.15 -0.14 -0.04 -0.31 0.31 0.10 0.00 -0.00 0.00 -0.00 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 -0.01 0.01 0.00 0.03 -0.02 -0.01 0.03 -0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.31 -0.26 -0.07 -0.23 0.19 0.04 -0.09 0.07 0.02 0.63 -0.55 -0.14 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.00 -0.09 -0.16 0.22 -0.03 -0.04 0.05 0.30 0.27 0.05 -0.04 -0.02 -0.06 -0.12 -0.04 -0.25 0.30 0.30 0.07 -0.21 -0.15 -0.24 0.04 0.04 0.01 -0.00 -0.01 0.03 -0.00 0.01 -0.03 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.18 -0.26 0.16 -0.19 -0.22 0.14 -0.21 -0.15 -0.21 -0.00 -0.05 0.14 -0.02 0.04 -0.19 -0.03 -0.03 -0.01 0.01 -0.06 0.19 -0.02 0.03 -0.14 -0.04 -0.04 -0.02 0.29 0.17 0.46 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 -0.02 -0.02 -0.00 -0.01 -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 -0.02 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 0.27 0.35 -0.36 0.13 0.07 0.29 0.12 0.18 -0.25 0.04 0.05 -0.03 0.00 0.03 -0.08 0.01 -0.04 0.13 -0.01 0.01 -0.07 -0.04 -0.03 -0.04 0.05 -0.21 0.83 -0.02 0.00 -0.09 -0.00 0.01 -0.03 -0.07 -0.07 0.01 0.07 0.06 0.03 0.00 -0.01 0.04 -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 0.02 0.05 -0.10 0.21 0.18 0.14 -0.20 -0.21 0.06 -0.03 -0.04 0.03 0.04 0.04 0.01 0.00 -0.01 0.03 -0.04 -0.03 -0.01 0.03 0.02 0.04 0.02 -0.07 0.27 -0.36 -0.29 -0.29 0.00 -0.01 0.05 0.10 0.11 -0.01 -0.10 -0.09 -0.04 -0.01 0.02 -0.09 0.00 0.01 -0.02 -0.05 -0.05 0.00 0.05 0.04 0.04 -0.00 -0.01 0.03 -0.03 -0.03 0.04 -0.01 -0.01 -0.02 0.01 0.02 -0.00 0.06 0.06 0.05 0.00 -0.02 0.03 -0.03 -0.03 0.01 0.35 0.41 -0.17 -0.24 -0.18 -0.17 0.19 0.23 -0.08 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.02 -0.09 0.10 0.08 0.08 -0.00 0.00 -0.01 -0.03 -0.03 0.00 0.02 0.02 0.01 0.00 -0.01 0.02 0.02 0.04 -0.10 -0.27 -0.31 0.01 0.24 0.23 0.21 -0.01 -0.05 0.17 -0.14 -0.21 0.22 -0.07 -0.08 -0.09 0.08 0.12 -0.03 0.34 0.37 0.28 -0.01 -0.11 0.15 -0.15 -0.13 0.08 -0.10 -0.11 0.05 0.06 0.05 0.05 -0.05 -0.07 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 0.00 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 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.06 0.03 0.00 0.12 -0.08 -0.00 -0.21 0.25 0.02 -0.50 -0.32 -0.33 0.17 0.51 0.34 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.03 -0.00 -0.00 -0.00 0.01 0.02 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.03 -0.03 -0.01 -0.01 -0.00 0.38 0.49 -0.23 0.43 0.34 0.39 -0.08 -0.08 -0.02 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 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 0.02 0.01 0.03 0.13 0.09 0.15 0.11 0.15 -0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 0.01 0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.03 -0.00 -0.01 0.01 0.01 0.00 0.04 0.05 -0.01 0.05 0.06 -0.01 0.14 0.13 0.11 -0.01 0.01 -0.03 0.08 0.10 -0.08 -0.11 -0.14 -0.09 0.06 0.08 0.20 -0.31 -0.39 -0.31 0.22 0.43 -0.08 0.39 0.30 -0.06 0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.04 0.03 0.04 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 -0.03 -0.03 0.00 0.04 0.05 -0.02 -0.03 -0.03 0.01 -0.32 -0.25 -0.24 0.01 0.01 0.00 -0.07 -0.09 0.05 -0.08 -0.07 -0.08 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 -0.27 -0.31 0.12 0.33 0.24 0.33 0.30 0.38 -0.22 -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 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 -0.00 -0.02 -0.02 -0.01 -0.01 -0.00 -0.03 -0.03 -0.07 -0.39 -0.46 0.06 -0.12 -0.10 -0.16 0.02 -0.03 0.22 0.04 0.00 0.21 0.10 0.15 -0.13 -0.08 -0.12 0.06 -0.25 -0.25 -0.13 0.10 0.27 -0.19 0.27 0.23 -0.12 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 0.03 0.03 -0.02 0.01 0.01 -0.00 -0.00 0.02 -0.07 -0.02 -0.01 -0.01 -0.03 -0.02 -0.03 0.02 -0.08 0.33 0.11 0.08 0.10 -0.01 0.00 -0.03 -0.06 -0.06 0.00 0.07 0.05 0.04 0.01 -0.03 0.14 0.00 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 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.11 -0.13 0.06 -0.37 -0.25 -0.43 0.33 0.43 -0.30 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 -0.01 -0.03 -0.04 -0.01 0.02 0.05 -0.05 0.03 0.03 0.06 0.03 0.03 0.00 -0.03 -0.02 -0.06 -0.26 -0.32 0.03 -0.14 -0.11 -0.18 0.04 0.04 0.02 0.52 0.64 -0.18 -0.02 -0.04 0.05 0.01 0.02 -0.01 0.06 0.04 0.04 -0.02 -0.05 0.05 -0.04 -0.03 0.02 -0.03 -0.03 0.00 -0.03 -0.02 -0.03 -0.02 -0.03 0.01 -0.02 -0.01 -0.03 0.02 0.00 0.08 0.00 0.01 -0.03 0.03 0.04 -0.05 -0.04 -0.06 0.05 0.02 -0.02 0.12 0.22 0.19 0.10 0.20 0.20 0.04 -0.15 -0.27 0.29 -0.22 -0.12 -0.37 -0.18 -0.16 -0.06 -0.01 -0.01 -0.02 -0.07 -0.07 0.00 -0.03 -0.01 -0.04 0.01 0.01 -0.01 0.22 0.28 -0.09 -0.02 -0.02 0.03 0.01 0.01 -0.01 0.03 0.03 0.02 0.01 -0.02 0.04 -0.02 0.00 0.03 0.16 0.16 0.01 0.16 0.11 0.15 0.17 0.20 -0.11 -0.11 -0.07 -0.15 0.04 0.06 -0.05 0.02 -0.06 0.24 -0.05 -0.02 -0.08 0.08 0.12 -0.10 -0.04 0.19 -0.74 -0.14 -0.09 -0.18 0.03 0.04 -0.02 -0.10 -0.13 0.06 0.05 0.05 -0.00 -0.01 -0.08 0.22 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.05 0.07 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 0.01 0.01 0.01 -0.00 0.01 -0.01 -0.01 0.01 0.17 0.22 -0.13 0.01 0.02 -0.02 0.05 0.08 -0.08 0.02 0.06 -0.10 -0.11 -0.15 0.11 -0.01 0.03 -0.13 0.12 0.07 0.15 -0.03 0.00 -0.11 0.01 -0.02 0.08 -0.41 -0.31 -0.30 -0.00 0.01 -0.03 -0.05 -0.06 -0.00 0.06 0.05 0.02 0.01 -0.03 0.11 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 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.40 0.45 -0.17 0.14 0.13 0.00 -0.15 -0.15 -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 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.28 0.36 -0.17 0.34 0.28 0.47 -0.06 -0.08 0.04 0.28 0.35 -0.10 0.03 0.03 -0.00 -0.03 -0.04 -0.02 0.11 0.12 0.16 0.13 0.11 -0.02 0.10 0.17 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.05 0.04 0.04 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.03 0.00 0.01 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.01 -0.05 0.02 0.01 0.58 -0.33 0.13 -0.27 -0.26 0.08 0.40 0.26 -0.36 0.05 0.05 -0.02 0.04 0.03 0.03 0.05 0.06 -0.03 -0.01 -0.01 -0.02 -0.02 -0.02 0.02 0.02 0.02 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 0.02 0.02 0.02 0.00 0.08 0.06 0.06 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.02 0.02 0.00 0.02 0.02 0.02 -0.03 -0.05 0.04 -0.06 -0.05 -0.10 0.01 0.01 -0.03 -0.04 -0.05 -0.02 -0.01 -0.03 0.02 -0.02 -0.05 0.02 0.06 0.49 0.40 0.09 0.43 -0.45 0.18 -0.08 -0.27 0.07 0.08 -0.03 0.07 0.05 0.06 0.07 0.08 -0.04 0.03 0.02 0.06 0.05 0.07 -0.06 -0.05 -0.05 -0.01 0.06 0.04 0.07 0.03 0.05 -0.05 -0.06 -0.06 -0.01 -0.23 -0.17 -0.16 0.03 0.04 0.01 0.01 -0.00 0.02 0.01 0.01 -0.02 -0.07 -0.07 -0.01 0.03 0.02 0.02 -0.06 -0.07 0.05 -0.08 -0.06 -0.12 0.00 0.01 -0.03 -0.05 -0.05 -0.02 -0.02 -0.03 0.01 -0.04 -0.04 -0.02 0.24 0.16 0.26 0.28 0.14 0.09 0.17 0.39 0.02 -0.21 -0.24 0.09 -0.22 -0.17 -0.19 -0.20 -0.25 0.12 -0.02 -0.01 -0.03 -0.03 -0.03 0.03 0.03 0.02 0.00 -0.03 -0.02 -0.04 -0.01 -0.02 0.02 0.03 0.03 0.00 0.11 0.09 0.08 -0.02 -0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.01 0.02 0.04 0.04 0.01 0.02 0.02 0.01 -0.04 -0.05 0.04 -0.05 -0.04 -0.08 -0.00 0.00 -0.02 -0.04 -0.04 -0.01 -0.01 -0.01 -0.01 -0.03 -0.04 -0.05 0.05 0.05 0.06 0.49 0.03 0.41 -0.06 0.52 0.40 0.10 0.12 -0.04 0.10 0.08 0.09 0.10 0.12 -0.06 0.17 0.14 0.11 -0.13 -0.10 -0.10 0.01 -0.05 0.21 0.11 0.13 -0.06 -0.15 -0.17 0.05 -0.04 0.15 -0.59 -0.06 0.02 -0.23 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 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 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.04 0.10 -0.23 -0.20 -0.12 -0.30 0.16 0.24 -0.22 0.22 0.20 0.10 -0.20 -0.20 0.01 0.08 0.07 0.01 -0.22 -0.19 -0.08 0.23 0.24 -0.02 0.08 0.08 0.02 0.18 0.08 0.27 0.02 0.02 0.00 0.02 0.01 0.01 0.01 0.02 -0.01 -0.12 -0.12 -0.02 -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 -0.01 -0.01 0.00 0.14 0.20 -0.20 -0.19 -0.09 -0.35 -0.15 -0.26 0.31 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 0.01 0.01 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.24 -0.25 -0.09 0.13 0.24 -0.32 0.05 -0.04 0.37 0.30 0.35 0.04 -0.23 -0.35 0.34 -0.04 -0.06 0.00 -0.02 -0.02 0.01 0.01 0.01 0.06 0.12 0.07 0.02 0.04 0.13 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 -0.05 -0.05 -0.01 0.25 0.08 0.62 0.19 0.41 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.11 0.28 0.09 0.67 -0.18 -0.38 0.52 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 -0.03 -0.00 -0.00 0.00 -0.01 -0.03 -0.04 0.15 0.16 -0.26 -0.40 0.47 0.39 0.43 -0.25 0.33 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.08 0.06 -0.00 0.02 0.05 -0.07 0.35 -0.41 -0.35 0.53 -0.31 0.43 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 0.03 0.01 0.11 0.06 0.09 -0.11 -0.03 -0.01 -0.08 0.28 0.09 0.93 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.01 0.02 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 -0.00 0.00 0.00 -0.00 -0.00 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 0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 0.03 0.04 -0.08 -0.40 -0.45 0.72 -0.11 0.13 0.09 0.20 -0.11 0.14 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.05 -0.03 0.21 0.06 0.73 0.24 0.39 -0.42 0.01 0.01 0.02 -0.05 -0.02 -0.16 0.00 0.00 -0.00 -0.00 -0.00 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 -0.01 0.01 -0.03 -0.01 -0.06 0.02 0.02 0.00 -0.01 -0.02 0.03 -0.00 0.00 -0.01 -0.25 -0.24 -0.04 0.13 0.26 -0.38 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.30 0.08 0.71 0.06 0.11 -0.14 0.04 0.01 0.07 -0.00 -0.01 0.01 -0.02 -0.01 -0.04 -0.01 -0.01 0.00 0.02 0.04 -0.06 0.00 0.00 0.01 0.07 0.06 0.01 -0.22 -0.44 0.64 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.20 0.06 0.48 0.05 0.09 -0.12 -0.08 -0.03 -0.15 -0.01 -0.01 0.02 -0.00 0.00 -0.02 -0.06 -0.05 -0.01 -0.00 -0.01 0.02 -0.00 -0.00 -0.01 0.65 0.61 0.11 0.06 0.13 -0.19 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.06 0.01 0.15 0.10 0.17 -0.22 0.06 0.02 0.11 0.03 0.05 -0.06 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.16 0.15 0.03 -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 -0.00 0.00 0.00 0.00 -0.00 0.00 0.11 0.03 0.26 -0.31 -0.52 0.66 0.11 0.04 0.20 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.01 -0.01 -0.04 -0.02 -0.07 -0.09 -0.08 -0.02 -0.06 -0.12 0.17 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.06 0.07 0.11 -0.14 0.43 0.15 0.82 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.18 0.06 0.60 -0.30 -0.49 0.52 -0.00 -0.00 -0.00 0.01 0.01 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 6 6 6 1 1 5 1 1 7 6 1 1 6 1 8 6 1 1 1 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 23 24 6 6 6 6 6 1 1 5 1 1 7 6 1 1 6 1 8 6 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 11.00931 1.00783 1.00783 14.00307 12.00000 1.00783 1.00783 12.00000 1.00783 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 150.10902 1147.32515 2159.94719 2600.36332 0.99934 0.03622 -0.00111 -0.03622 0.99934 -0.00121 0.00106 0.00125 1.0 asymmetric 1 0.07549 0.04010 0.03331 1.57300 0.83555 0.69403 519188.9 37.27 70.16 95.98 112.23 128.46 152.45 183.28 248.93 256.81 461.33 538.84 583.70 607.24 752.69 758.98 769.83 927.69 940.01 1008.03 1035.16 1142.98 1162.36 1177.59 1236.49 1306.64 1314.30 1357.87 1400.67 1404.83 1431.77 1466.07 1478.78 1585.80 1628.36 1631.66 1704.24 1722.51 1723.82 1745.63 1865.67 1922.83 1932.73 1949.36 1952.82 2021.37 2040.74 2118.67 2131.63 2133.92 2139.94 2251.70 2420.86 2524.01 3726.69 3869.39 4350.38 4480.17 4526.68 4579.03 4591.16 4631.58 4636.57 4668.57 4681.39 4696.50 4752.30 0.197749 0.210521 0.211465 0.156368 -466.753160 -466.740388 -466.739443 -466.794541 132.104 45.215 115.963 0.000 0.000 1.377 0.889 2.981 40.929 0.889 2.981 30.245 130.326 39.254 43.412 1 0.593 1.985 6.121 2 0.595 1.978 4.867 3 0.598 1.970 4.248 4 0.599 1.964 3.940 5 0.602 1.957 3.676 6 0.605 1.944 3.342 7 0.611 1.926 2.985 8 0.627 1.876 2.402 9 0.629 1.869 2.344 10 0.706 1.634 1.307 11 0.746 1.524 1.061 12 0.771 1.458 0.942 13 0.784 1.422 0.885 14 0.878 1.199 0.603 15 0.882 1.189 0.593 16 0.890 1.172 0.576 0.119119e-71 -71.924017 -165.611170 0.108129e+20 19.033942 43.827272 0.906695e-86 -86.042539 -198.120267 1 0.799372e+01 0.902749 2.078656 2 0.423965e+01 0.627330 1.444481 3 0.309308e+01 0.490391 1.129167 4 0.264095e+01 0.421759 0.971137 5 0.230310e+01 0.362314 0.834258 6 0.193457e+01 0.286584 0.659885 7 0.160145e+01 0.204513 0.470909 8 0.116362e+01 0.065812 0.151538 9 0.112586e+01 0.051484 0.118547 10 0.586042e+00 -0.232071 -0.534363 11 0.484614e+00 -0.314604 -0.724402 12 0.437500e+00 -0.359022 -0.826678 13 0.415383e+00 -0.381551 -0.878554 14 0.307651e+00 -0.511942 -1.178791 15 0.303875e+00 -0.517305 -1.191140 16 0.297488e+00 -0.526531 -1.212382 0.823040e+05 4.915421 11.318174 1 0.850934e+01 0.929896 2.141164 2 0.476903e+01 0.678430 1.562143 3 0.363323e+01 0.560293 1.290122 4 0.318786e+01 0.503499 1.159350 5 0.285675e+01 0.455873 1.049686 6 0.249814e+01 0.397617 0.915546 7 0.217769e+01 0.337996 0.778264 8 0.176650e+01 0.247113 0.568999 9 0.173189e+01 0.238521 0.549215 10 0.127035e+01 0.103925 0.239296 11 0.119631e+01 0.077845 0.179244 12 0.116438e+01 0.066096 0.152192 13 0.115003e+01 0.060710 0.139791 14 0.108707e+01 0.036257 0.083484 15 0.108510e+01 0.035469 0.081670 16 0.108181e+01 0.034150 0.078633 0.200000e+01 0.301030 0.693147 0.722876e+08 7.859064 18.096164 0.908714e+06 5.958427 13.719786 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1683 1.7341 1.2337 2.4277 -70.5347 -67.5490 -62.5093 2.4237 -1.1818 -0.7629 -3.6704 -0.6847 4.3550 2.4237 -1.1818 -0.7629 2.9302 35.3603 0.7867 0.8417 8.3947 5.4628 2.5852 5.0090 3.0628 -3.2988 -1511.1437 -745.7520 -340.2204 45.1255 16.1636 -30.1804 -12.1644 5.8013 -15.3269 -363.1959 -284.8790 -182.1578 -3.7701 -9.3659 1.1172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -466.9509085 0.788126 0. 0.75093 2.825E-9 1.192E-5 0.1977486 0.2105209 -466.7403876 -466.7394434 -466.794541 -2.583232,-0.0532233,2.6364553,0.8764815,-2.2955071,0.7644275 C01 [X(C8H13B1N1O1)] 0.3114755 0.8706084 0.2394252 -0.1541847 0.011875 0.0382628 0.0020793 -0.0615018 0.0991399 -0.0191897 -0.0019763 0.1145342 0.0799755 0.1831525 -0.1025129 0.2152591 0.087167 -0.0323303 -0.1429108 -0.1038029 0.194358 -0.2394703 -0.0234269 0.0208329 -0.035197 -0.2521728 0.0112321 0.0046926 -0.0122755 -0.2803517 0.0373144 0.1618087 0.0078468 0.2010245 0.145753 0.0513416 0.0727304 0.1594394 0.1422666 -0.0310885 -0.0027485 -0.0373518 -0.0065282 -0.0733345 -0.0388469 -0.0337162 0.0332663 0.1194068 0.0658003 -0.0958854 0.0140455 -0.105409 0.0197954 -0.0042542 0.0152156 -0.0023 0.0616418 0.095536 -0.0235882 0.0399282 -0.0317045 0.0903356 0.0253612 0.0562915 0.028951 -0.0444087 0.8319455 0.2753955 0.0002123 0.1882484 0.6807035 -0.0189447 -0.0301819 -0.0041878 0.5467408 -0.1431496 0.0048315 -0.0002291 -0.0061877 -0.1814305 -0.0240552 -0.0718389 -0.1372251 -0.211704 -0.1695109 -0.0112487 0.0054035 0.0195503 -0.1429016 0.0135063 0.0875537 0.124353 -0.2497917 -0.5152546 -0.3100904 0.031026 -0.3971993 -0.5809564 -0.0122873 0.0696824 0.0089025 -0.4323787 -0.5302101 -0.0767368 -0.0263833 0.1856529 -0.431979 0.1221256 -0.0718765 0.0340561 -0.0133572 0.1686124 -0.0270032 0.0374448 -0.0691804 0.0804458 -0.029055 0.0186508 -0.0445203 -0.0110435 0.1285095 -0.0337546 0.0203705 -0.0609902 0.0671486 -0.0018341 0.0554875 0.026496 -0.0095229 0.2771228 0.5585622 -0.1905739 0.3368062 0.6116399 -0.1414614 -0.4912568 -0.6112396 0.5165696 0.1140198 -0.0749624 -0.0324195 -0.0617304 0.0233932 -0.0812472 0.0215769 -0.0293869 -0.0432314 -0.6997769 -0.6132233 0.1217073 -0.3771194 -1.0186933 0.1535157 0.4197959 0.6147163 -0.6274011 0.4314687 0.2298903 -0.0157281 0.1868938 0.8584512 -0.0657719 0.0501054 0.0577157 0.2078548 0.0250795 -0.068484 0.0762909 -0.0300614 0.0283795 -0.011051 0.0739093 0.035889 -0.0245786 -0.0784265 0.1434905 0.0133183 0.0269561 -0.1374267 0.0081795 0.0054432 -0.0688651 0.0683345 -0.000436 -0.0773982 -0.0340674 -0.0321948 -0.0103435 0.0524968 -0.0951778 -0.0247789 -0.0458969 0.1039598 -0.0255025 -0.013887 -0.0344741 0.0668988 -0.0634961 -0.0273223 -0.0675927 -0.0311638 0.0996369 -0.0464844 0.0543695 -0.061695 0.0682384 0.0265423 0.0224364 -0.0057862 0.0213429 0.1025272 -0.0584688 -0.0279062 -0.0527992 0.0623898 -0.0388056 0.009899 -0.0098478 0.0317801 112.1109322|42.7878034|125.9628068|-5.2754561|-1.238433|100.6301374 0.000004458 -0.000002661 -0.000008986 0.000003817 0.000001170 -0.000004121 -0.000000901 -0.000006086 0.000000410 0.000000632 0.000008789 0.000002352 -0.000005604 -0.000003620 0.000003929 -0.000001622 0.000000649 -0.000002311 -0.000000335 0.000000918 -0.000001676 0.000012711 -0.000003869 0.000008882 0.000011472 0.000001482 0.000007272 -0.000013156 0.000010954 -0.000012044 0.000000527 -0.000001073 0.000008130 0.000031160 0.000012114 -0.000046197 -0.000033562 0.000007382 0.000002942 -0.000004972 -0.000031608 0.000041206 -0.000010556 -0.000007171 0.000022499 0.000001026 -0.000001067 -0.000001612 0.000013678 0.000019681 -0.000019220 -0.000006929 -0.000008227 -0.000001786 0.000002519 0.000000926 -0.000000516 0.000000222 0.000000890 0.000000364 -0.000005274 0.000001714 0.000001027 -0.000000070 0.000001463 -0.000000825 0.000001025 -0.000001293 0.000000090 -0.000000265 -0.000001458 0.000000191 136.90269999999998 AuxInfo=1/0/N:3,2,4,1,5,8,11;12,18,15,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:24nC3C3C3C3C3HHBHHNC3HHC3HOCHHHHHH/rB:s1;s2;s3;s4;s3;s4;;s8;s8;s1s5s8;;s12;s12;s12;s15;s15;s17;s18;s18;s18;s2;s1;s5;/rC:1.0076,-.3807,1.4952;1.8611,.6857,1.4282;2.4233,1.0918,.1978;2.0528,.3541,-.9515;1.1977,-.7062,-.8627;3.1094,1.9359,.1363;2.4413,.6225,-1.9356;-.228,-2.2441,.4447;-.4776,-2.8543,-.5631;-.6296,-2.5723,1.5324;.6567,-1.1282,.3607;-3.0725,-.9918,-.0302;-3.1913,-1.4967,-.9906;-3.5482,-1.4133,.8544;-2.3544,.1284,.0733;-2.2248,.642,1.0362;-1.7187,.6856,-.9716;-1.0942,1.9233,-.7355;-.5368,2.1831,-1.6434;-1.836,2.7153,-.5317;-.3818,1.8633,.1049;2.0981,1.216,2.3526;.5617,-.7228,2.4285;.8809,-1.2841,-1.7294; Gaussian 16 29-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 66 C1[X(C8H13BNO)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90269999999998 AuxInfo=1/0/N:3,2,4,1,5,8,11;12,18,15,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:24nC3C3C3C3C3HHBHHNC3HHC3HOCHHHHHH/rB:s1;s2;s3;s4;s3;s4;;s8;s8;s1s5s8;;s12;s12;s12;s15;s15;s17;s18;s18;s18;s2;s1;s5;/rC:1.0076,-.3807,1.4952;1.8611,.6857,1.4282;2.4233,1.0918,.1978;2.0528,.3541,-.9515;1.1977,-.7062,-.8627;3.1094,1.9359,.1363;2.4413,.6225,-1.9356;-.228,-2.2441,.4447;-.4776,-2.8543,-.5631;-.6296,-2.5723,1.5324;.6567,-1.1282,.3607;-3.0725,-.9918,-.0302;-3.1913,-1.4967,-.9906;-3.5482,-1.4133,.8544;-2.3544,.1284,.0733;-2.2248,.642,1.0362;-1.7187,.6856,-.9716;-1.0942,1.9233,-.7355;-.5368,2.1831,-1.6434;-1.836,2.7153,-.5317;-.3818,1.8633,.1049;2.0981,1.216,2.3526;.5617,-.7228,2.4285;.8809,-1.2841,-1.7294; chk=41_OMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 1 1 11 1 1 14 12 1 1 12 1 16 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 3 1 1 2 0 1 1 0 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "41_OMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 523 A 523 782 591 41 40 589.5023126090 24 24 24 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 -0.0164389334 0.000000 1.367530 0.000000 2.419856 1.412400 0.000000 2.760184 2.410255 1.414942 0.000000 2.387880 2.761479 2.420640 1.365084 0.000000 3.410439 2.188700 1.089565 2.191260 3.410809 0.000000 3.851303 3.414066 2.184478 1.091575 2.112608 2.542502 0.000000 2.470360 3.730336 4.268312 3.728572 2.471249 5.357825 4.583497 0.000000 3.544156 4.686796 4.956348 4.104603 2.740544 6.025106 4.742543 1.204240 0.000000 2.735917 4.102367 4.952513 4.682888 3.543768 6.021151 5.627158 1.205079 2.119848 0.000000 1.403227 2.424934 2.841762 2.422419 1.402661 3.931285 3.394507 1.426553 2.262602 2.261241 0.000000 4.398624 5.411275 5.881959 5.378588 4.359939 6.842191 6.052983 3.144087 3.238304 3.302678 3.752171 0.000000 5.005565 6.011700 6.295740 5.561281 4.461416 7.263044 6.091807 3.376386 3.064339 3.752978 4.095021 1.091506 0.000000 4.715076 5.830561 6.508848 6.144586 5.096220 7.487080 6.913930 3.446991 3.676183 3.212606 4.243374 1.089274 1.881089 0.000000 3.685661 4.462853 4.875459 4.530390 3.766917 5.755370 5.222876 3.207544 3.581029 3.521042 3.275440 1.334624 2.114994 2.100490 0.000000 3.421260 4.104953 4.744528 4.725646 4.139654 5.562223 5.532165 3.559006 4.223050 3.622466 3.448632 2.127188 3.100943 2.451165 1.098978 0.000000 3.828134 4.309759 4.323024 3.786066 3.233225 5.108932 4.270675 3.579240 3.773284 4.250864 3.272191 2.352130 2.632714 3.329639 1.343993 2.071079 0.000000 3.834285 3.866138 3.732998 3.523140 3.490407 4.293052 3.953763 4.417055 4.820298 5.056643 3.684958 3.592880 4.019863 4.436488 2.337477 2.461495 1.406328 0.000000 4.336943 4.174564 3.652819 3.244950 3.459126 4.064838 3.374856 4.904663 5.152265 5.719143 4.050377 4.371760 4.584052 5.314293 3.236143 3.522095 2.022596 1.096659 0.000000 4.666834 4.650725 4.616256 4.568811 4.584653 5.050810 4.964495 5.304194 5.732909 5.802962 4.667155 3.939866 4.448369 4.679485 2.706761 2.628325 2.080152 1.104098 1.790892 0.000000 2.983051 2.858040 2.910742 3.052969 3.167505 3.492076 3.697731 4.124288 4.765589 4.666226 3.176924 3.925525 4.514762 4.617747 2.627171 2.399114 2.081650 1.103356 1.784124 1.801660 0.000000 2.115104 1.091731 2.182734 3.414875 3.852755 2.540276 4.342655 4.585102 5.630488 4.739692 3.397123 6.106353 6.820083 6.406097 5.118874 4.555231 5.089135 4.497435 4.883215 5.103333 3.408905 0.000000 1.089436 2.161725 3.425559 3.848012 3.352119 4.337535 4.938439 2.621684 3.817387 2.375443 2.109277 4.396031 5.135560 4.454804 3.843838 3.400835 4.329444 4.444591 5.121659 5.131474 3.602351 2.474972 0.000000 3.351192 3.848568 3.426080 2.159308 1.088813 4.337744 2.472374 2.622570 2.381413 3.818467 2.107860 4.313022 4.144120 5.129270 3.963833 4.582996 3.348387 3.895716 3.746840 4.981105 3.855568 4.939115 4.207715 0.000000 C8H13BNO(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.90269999999998 AuxInfo=1/0/N:3,2,4,1,5,8,11;12,18,15,17/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:24nC3C3C3C3C3HHBHHNC3HHC3HOCHHHHHH/rB:s1;s2;s3;s4;s3;s4;;s8;s8;s1s5s8;;s12;s12;s12;s15;s15;s17;s18;s18;s18;s2;s1;s5;/rC:1.1375,-1.0015,1.0403;2.1203,-.0691,1.2263;2.5813,.7263,.154;1.9723,.5195,-1.1063;.9913,-.4155,-1.2699;3.3686,1.4668,.2918;2.2728,1.1091,-1.9744;-.4704,-2.2066,-.3967;-.9253,-2.3607,-1.5011;-.7799,-2.8897,.5466;.5481,-1.2248,-.2134;-3.1428,-.6261,.0989;-3.4483,-.7129,-.9453;-3.563,-1.3109,.8345;-2.2645,.3024,.4833;-1.9469,.3952,1.5313;-1.6872,1.1594,-.3761;-.868,2.1535,.1883;-.3935,2.6914,-.6413;-1.4585,2.8684,.7876;-.0748,1.715,.8175;2.5412,.0446,2.2272;.7638,-1.6346,1.8444;.4922,-.5882,-2.2221; 1.5729989 0.8355488 0.6940342 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= 588 588 588 588 588 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -467.221811702603 -467.340120510624 -0.118308808022 -467.462807031870 -0.122686521246 -467.462986023180 -0.000178991310 -467.463035822992 -0.000049799813 -467.463044839278 -0.000009016286 -467.463045380923 -0.000000541645 -467.463045541522 -0.000000160599 -467.463045607324 -0.000000065803 -467.463045647481 -0.000000040156 -467.463045657622 -0.000000010141 -467.463045658713 -0.000000001091 -467.463045658798 -0.000000000085 -467.463045658809 -0.000000000011 -467.463045659 14 0.7864 4.648463041690e+02 -2.265716982075e+03 7.439217585715e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572152616 LenY= 1571802744 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. 0.7864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C H H B H H N C H H C H O C H H H H H H 13 13 13 13 13 1 1 11 1 1 14 13 1 1 13 1 17 13 1 1 1 1 1 1 0.01923 -0.02859 0.03250 -0.02786 0.01830 -0.00746 0.00176 0.00913 -0.00317 -0.00314 -0.01462 0.00218 -0.00005 -0.00003 0.00035 -0.00006 0.00181 -0.00047 -0.00003 -0.00007 0.00002 0.00191 -0.00516 -0.00500 21.61813 -32.14240 36.53336 -31.32046 20.56732 -33.33779 7.88506 13.09406 -14.15807 -14.02936 -4.72456 2.45329 -0.21241 -0.12309 0.39493 -0.26908 -1.09666 -0.52976 -0.15277 -0.29122 0.10228 8.53866 -23.07946 -22.34159 7.71389 -11.46921 13.03601 -11.17592 7.33893 -11.89575 2.81359 4.67229 -5.05195 -5.00602 -1.68584 0.87539 -0.07579 -0.04392 0.14092 -0.09601 -0.39132 -0.18903 -0.05451 -0.10391 0.03650 3.04681 -8.23533 -7.97203 7.21103 -10.72155 12.18622 -10.44738 6.86052 -11.12029 2.63017 4.36771 -4.72262 -4.67969 -1.57594 0.81833 -0.07085 -0.04106 0.13174 -0.08976 -0.36581 -0.17671 -0.05096 -0.09714 0.03412 2.84819 -7.69848 -7.45235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.087233 -0.032995 0.123321 -0.028226 0.081030 0.019787 0.000814 0.034074 -0.000230 -0.002294 0.048388 0.007849 0.002696 0.002581 0.002411 0.002321 0.010099 0.000697 -0.000308 0.000323 0.001047 0.000172 -0.007768 -0.003953 0.077618 -0.026266 0.124813 -0.029297 0.073986 0.015878 -0.001171 0.020573 -0.004480 0.003743 0.046160 -0.001978 -0.001717 -0.001419 0.001009 -0.001475 -0.004451 0.001801 0.002424 0.000911 0.002336 0.001538 0.002502 -0.011927 -0.164850 0.059261 -0.248134 0.057523 -0.155016 -0.035664 0.000358 -0.054646 0.004710 -0.001449 -0.094548 -0.005871 -0.000979 -0.001162 -0.003420 -0.000845 -0.005648 -0.002498 -0.002117 -0.001235 -0.003384 -0.001710 0.005266 0.015880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.276672 0.115601 -0.396174 0.104721 -0.268069 0.017156 0.006086 -0.074915 0.000553 0.003108 -0.161951 -0.006292 -0.000674 0.000322 -0.005646 -0.002103 -0.006850 -0.002670 -0.002242 -0.001542 -0.002669 0.007283 -0.000954 -0.006151 -0.087839 0.028578 -0.125433 0.039635 -0.086417 0.000555 0.004103 -0.026529 0.007847 -0.006304 -0.053549 -0.001759 0.001289 -0.001541 -0.003278 -0.001635 -0.004782 -0.000197 0.000862 -0.000408 -0.001924 -0.001432 -0.015381 0.015501 0.080308 -0.037442 0.128877 -0.025810 0.088769 0.012581 0.002017 0.027349 0.006739 -0.008182 0.052421 0.001074 -0.000100 -0.000293 0.003750 0.001347 0.001727 0.000911 -0.000346 0.000599 0.001907 -0.003098 -0.017902 0.009616 0.6687 0.5176 0.5338 -0.2557 -0.5141 0.8187 0.6982 -0.684 -0.2115 -0.197 -0.1879 0.3849 -26.439 -25.208 51.646 -9.434 -8.995 18.429 -8.819 -8.408 17.227 1 C 13 0.6967 -0.6852 -0.2123 0.3785 0.0998 0.9202 0.6094 0.7215 -0.3289 -0.1554 0.067 0.0884 -20.853 8.985 11.868 -7.441 3.206 4.235 -6.956 2.997 3.959 2 C 13 0.057 -0.2471 0.9673 0.7224 0.679 0.1309 -0.6892 0.6913 0.2171 -0.2884 -0.2718 0.5602 -38.705 -36.474 75.18 -13.811 -13.015 26.826 -12.911 -12.166 25.077 3 C 13 0.6945 -0.6838 -0.224 -0.2607 -0.5293 0.8074 0.6706 0.5023 0.5458 -0.1441 0.0616 0.0825 -19.339 8.272 11.067 -6.901 2.952 3.949 -6.451 2.759 3.691 4 C 13 0.6181 0.7256 -0.3025 0.3724 0.0687 0.9255 0.6923 -0.6847 -0.2277 -0.1914 -0.1832 0.3746 -25.68 -24.583 50.264 -9.163 -8.772 17.935 -8.566 -8.2 16.766 5 C 13 0.0618 -0.2423 0.9682 0.6926 -0.6881 -0.2164 0.7187 0.6839 0.1253 -0.0388 0.0026 0.0362 -20.689 1.37 19.32 -7.383 0.489 6.894 -6.901 0.457 6.444 6 H 1 -0.6871 0.6974 0.2036 -0.2282 -0.4732 0.8509 0.6898 0.5382 0.4843 -0.0066 -0.0019 0.0084 -3.51 -0.995 4.505 -1.253 -0.355 1.608 -1.171 -0.332 1.503 7 H 1 0.0685 -0.2524 0.9652 0.6934 0.7077 0.1358 0.7173 -0.6599 -0.2235 -0.0637 -0.0476 0.1113 -10.903 -8.147 19.05 -3.891 -2.907 6.797 -3.637 -2.717 6.354 8 B 11 0.4338 0.6999 -0.5674 0.746 -0.6322 -0.2094 0.5053 0.3325 0.7963 -0.0096 -0.0029 0.0125 -5.123 -1.548 6.671 -1.828 -0.552 2.38 -1.709 -0.516 2.225 9 H 1 0.5247 0.3553 0.7736 0.7512 -0.6207 -0.2245 0.4004 0.6989 -0.5926 -0.0095 -0.003 0.0125 -5.06 -1.589 6.649 -1.805 -0.567 2.372 -1.688 -0.53 2.218 10 H 1 0.7221 0.6672 0.1826 0.0263 -0.2903 0.9566 0.6912 -0.686 -0.2272 -0.1148 -0.1119 0.2267 -4.427 -4.317 8.744 -1.58 -1.54 3.12 -1.477 -1.44 2.917 11 N 14 0.0301 -0.2063 0.978 0.4517 0.8757 0.1708 0.8917 -0.4366 -0.1196 -0.0062 -0.005 0.0112 -0.826 -0.673 1.498 -0.295 -0.24 0.535 -0.275 -0.224 0.5 12 C 13 0.1949 0.9641 -0.1806 -0.2601 0.2283 0.9382 0.9457 -0.1358 0.2953 -0.0018 -0.0014 0.0032 -0.979 -0.726 1.705 -0.349 -0.259 0.608 -0.326 -0.242 0.569 13 H 1 0.2699 0.4373 0.8579 -0.2233 0.895 -0.3861 0.9367 0.0874 -0.3392 -0.0018 -0.0014 0.0032 -0.958 -0.732 1.691 -0.342 -0.261 0.603 -0.32 -0.244 0.564 14 H 1 0.0156 -0.4855 0.8741 0.7266 0.606 0.3237 0.6869 -0.6301 -0.3622 -0.0056 -0.0038 0.0093 -0.746 -0.504 1.251 -0.266 -0.18 0.446 -0.249 -0.168 0.417 15 C 13 0.2223 0.8707 -0.4386 0.5124 0.2785 0.8124 0.8295 -0.4053 -0.3842 -0.0027 -0.0014 0.0041 -1.436 -0.755 2.191 -0.512 -0.269 0.782 -0.479 -0.252 0.731 16 H 1 0.4325 0.7827 0.4476 0.0358 -0.511 0.8589 0.9009 -0.3554 -0.249 -0.0072 -0.0069 0.0141 0.525 0.497 -1.022 0.187 0.178 -0.365 0.175 0.166 -0.341 17 O 17 -0.1703 -0.289 0.9421 0.7667 0.5617 0.3109 -0.619 0.7752 0.1259 -0.0027 -0.0013 0.0041 -0.368 -0.18 0.548 -0.131 -0.064 0.195 -0.123 -0.06 0.183 18 C 13 -0.492 -0.1624 0.8553 0.7143 0.4864 0.5032 -0.4977 0.8585 -0.1233 -0.0025 -0.0012 0.0038 -1.359 -0.654 2.013 -0.485 -0.234 0.718 -0.453 -0.218 0.672 19 H 1 0.0102 -0.2455 0.9693 0.7832 0.6046 0.1449 -0.6217 0.7577 0.1984 -0.0014 -9.0E-4 0.0023 -0.742 -0.503 1.245 -0.265 -0.179 0.444 -0.247 -0.168 0.415 20 H 1 0.2596 -0.17 0.9506 0.7545 0.6502 -0.0897 -0.6028 0.7405 0.297 -0.0042 -0.001 0.0053 -2.268 -0.546 2.814 -0.809 -0.195 1.004 -0.756 -0.182 0.939 21 H 1 -0.6838 0.6915 0.2327 0.3673 0.0506 0.9287 0.6305 0.7206 -0.2886 -0.0067 -0.0024 0.0092 -3.578 -1.305 4.883 -1.277 -0.466 1.742 -1.194 -0.435 1.629 22 H 1 0.6376 0.4528 0.6232 0.6958 -0.6858 -0.2136 -0.3306 -0.5698 0.7523 -0.0235 -0.0021 0.0256 -12.527 -1.124 13.651 -4.47 -0.401 4.871 -4.179 -0.375 4.553 23 H 1 PT2661.800S 2024-06-29T09:16:52.000 -19.28117 -14.48171 -10.34144 -10.33462 -10.32659 -10.32555 -10.29794 -10.29562 -10.29140 -10.26687 -6.84433 -1.17483 -1.06429 -0.91143 -0.87134 -0.86894 -0.78200 -0.75142 -0.72840 -0.67345 -0.66227 -0.60453 -0.58475 -0.57586 -0.56294 -0.55901 -0.55460 -0.52373 -0.51012 -0.49052 -0.48795 -0.47168 -0.44893 -0.44479 -0.44004 -0.41986 -0.41102 -0.39626 -0.36508 -0.30930 -0.21606 0.04849 0.05670 0.09198 0.11273 0.12999 0.13638 0.13972 0.15747 0.16158 0.16535 0.16891 0.17494 0.18149 0.19241 0.19523 0.19824 0.20602 0.21856 0.22782 0.22973 0.25321 0.26995 0.28108 0.28244 0.29190 0.29259 0.29463 0.29980 0.30449 0.31866 0.32465 0.33782 0.34130 0.35025 0.36299 0.37355 0.38935 0.39717 0.39913 0.40486 0.41678 0.42224 0.42759 0.44329 0.44620 0.44864 0.45801 0.46666 0.47234 0.47624 0.48631 0.49224 0.49491 0.50178 0.50986 0.51442 0.51800 0.52564 0.53398 0.54335 0.54443 0.55730 0.56427 0.56850 0.57817 0.58872 0.60783 0.60869 0.62662 0.63035 0.63303 0.64505 0.65956 0.66948 0.68060 0.69180 0.69884 0.71093 0.72074 0.72467 0.74576 0.74980 0.77768 0.78116 0.79101 0.79865 0.80316 0.82538 0.83428 0.83574 0.84312 0.86806 0.87614 0.88015 0.88926 0.90368 0.91826 0.93444 0.94377 0.95250 0.95653 0.97001 0.97280 0.98474 0.99745 1.02221 1.02704 1.03747 1.04297 1.04748 1.07008 1.07805 1.09431 1.09621 1.10561 1.11427 1.12456 1.14029 1.15084 1.16117 1.16327 1.17465 1.18431 1.18582 1.19368 1.20974 1.21558 1.22693 1.23868 1.25877 1.26525 1.28146 1.28457 1.30388 1.31217 1.31555 1.32115 1.33021 1.35188 1.36196 1.37080 1.38311 1.38827 1.40024 1.40279 1.41560 1.43824 1.44274 1.45174 1.46533 1.47275 1.47680 1.48608 1.49298 1.50419 1.50840 1.51985 1.53369 1.54241 1.54976 1.55411 1.57471 1.57900 1.60063 1.60811 1.61660 1.62476 1.63435 1.64492 1.66131 1.67508 1.68238 1.70793 1.71340 1.72918 1.74145 1.75934 1.77576 1.78564 1.79712 1.80082 1.83232 1.86134 1.86953 1.87686 1.90814 1.92205 1.93745 1.96649 1.97016 1.97924 1.99461 2.01602 2.02597 2.04257 2.06284 2.07192 2.09806 2.11307 2.12165 2.13206 2.15687 2.16506 2.17029 2.18660 2.20777 2.21815 2.23991 2.28990 2.31308 2.31694 2.33201 2.35012 2.37695 2.39138 2.40560 2.42518 2.44702 2.46313 2.47525 2.48902 2.50515 2.52221 2.56518 2.58163 2.60722 2.61959 2.66965 2.68241 2.68963 2.71873 2.72566 2.74012 2.75046 2.75642 2.77429 2.78448 2.80337 2.82886 2.84619 2.84928 2.85723 2.86454 2.87441 2.88850 2.89207 2.90380 2.91547 2.92588 2.93575 2.94470 2.96725 2.97462 2.98065 3.00663 3.01987 3.02515 3.03084 3.04108 3.05432 3.06586 3.07021 3.09533 3.10401 3.11885 3.13805 3.14635 3.14904 3.15716 3.17434 3.17943 3.18182 3.19085 3.19426 3.20355 3.23082 3.23852 3.24379 3.24926 3.26005 3.26734 3.28494 3.29584 3.29923 3.31017 3.33457 3.34132 3.35678 3.36564 3.38195 3.38528 3.39284 3.40053 3.41610 3.42342 3.44070 3.44573 3.44907 3.46017 3.46397 3.48509 3.49566 3.51765 3.53407 3.54421 3.54979 3.55763 3.56446 3.57159 3.57821 3.58599 3.60306 3.60896 3.61652 3.63947 3.67225 3.68896 3.69247 3.70034 3.72129 3.73489 3.74073 3.75080 3.76951 3.77239 3.77690 3.79837 3.80792 3.81566 3.83148 3.83512 3.84689 3.87007 3.89122 3.90649 3.91025 3.91825 3.92481 3.92916 3.94369 3.94648 3.97893 3.98924 4.00239 4.01328 4.02527 4.02822 4.05067 4.05819 4.06686 4.08215 4.09331 4.10212 4.11039 4.11154 4.12932 4.14792 4.16674 4.18152 4.19233 4.19870 4.21572 4.25005 4.25599 4.25951 4.26953 4.27391 4.30843 4.32015 4.32734 4.33945 4.35597 4.36050 4.36265 4.36790 4.39328 4.40230 4.41552 4.46180 4.46794 4.47548 4.48237 4.49182 4.49872 4.55708 4.56311 4.59174 4.59243 4.60188 4.63867 4.65911 4.67831 4.68652 4.69368 4.70259 4.71075 4.72070 4.72755 4.73785 4.75155 4.76253 4.77845 4.80398 4.81493 4.84012 4.85984 4.88145 4.91559 4.95434 4.95942 4.98312 4.99383 5.02121 5.04214 5.05288 5.06447 5.06857 5.08687 5.10809 5.12154 5.12971 5.13917 5.14601 5.16525 5.17679 5.22364 5.23572 5.25129 5.26200 5.27665 5.29807 5.31391 5.31925 5.35176 5.37937 5.38536 5.40430 5.45179 5.46279 5.46558 5.49682 5.51158 5.53756 5.56089 5.58493 5.62321 5.67278 5.71178 5.71781 5.73665 5.77264 5.79526 5.80319 5.80724 5.98742 6.01959 6.02681 6.12352 6.15424 6.17745 6.21028 6.22458 6.27934 6.61323 6.79069 6.83981 6.89285 6.93555 7.06145 7.37418 7.56654 16.09898 23.03845 23.17974 23.19637 23.22603 23.49367 23.69840 23.71099 23.81848 32.98865 44.41611 -19.28111 -14.48056 -10.34138 -10.33462 -10.32266 -10.32173 -10.29994 -10.29749 -10.28562 -10.26677 -6.84304 -1.17470 -1.05814 -0.90481 -0.86898 -0.86409 -0.78189 -0.73506 -0.72698 -0.67330 -0.65824 -0.60443 -0.57700 -0.57173 -0.56148 -0.55885 -0.55298 -0.52178 -0.49322 -0.48830 -0.48627 -0.47157 -0.44574 -0.44241 -0.43777 -0.41947 -0.40970 -0.37110 -0.34404 -0.30734 0.00120 0.05606 0.07448 0.09673 0.11293 0.13069 0.13704 0.14021 0.15793 0.16520 0.16643 0.17413 0.17570 0.18656 0.19331 0.19910 0.20205 0.20710 0.22410 0.22994 0.23148 0.25362 0.27049 0.28100 0.28520 0.29258 0.29435 0.29716 0.30077 0.30634 0.32316 0.32606 0.33926 0.34291 0.35561 0.36561 0.37720 0.39084 0.39857 0.40095 0.40675 0.41861 0.42348 0.42958 0.44465 0.44981 0.45225 0.45905 0.46791 0.47457 0.47829 0.48755 0.49393 0.49594 0.50347 0.51180 0.51517 0.51914 0.52673 0.53550 0.54418 0.54545 0.55843 0.56591 0.56980 0.57903 0.59077 0.60879 0.61071 0.62805 0.63176 0.63476 0.64647 0.66122 0.67167 0.68161 0.69288 0.70131 0.71440 0.72327 0.72616 0.74808 0.75089 0.77936 0.78356 0.79392 0.80097 0.80370 0.82980 0.83466 0.83760 0.84532 0.86975 0.87814 0.88237 0.89075 0.90476 0.91937 0.93523 0.94491 0.95449 0.95834 0.97146 0.97426 0.98683 0.99943 1.02371 1.02843 1.03846 1.04402 1.04894 1.07140 1.07963 1.09573 1.09695 1.10663 1.11549 1.12729 1.14123 1.15259 1.16244 1.16617 1.17591 1.18628 1.18797 1.19573 1.21071 1.21615 1.22893 1.24097 1.26191 1.26692 1.28380 1.28643 1.30658 1.31340 1.31639 1.32402 1.33115 1.35509 1.36543 1.37290 1.38398 1.39062 1.40184 1.40527 1.41780 1.44017 1.44430 1.45543 1.46850 1.47336 1.47816 1.48883 1.49581 1.50737 1.51162 1.52184 1.53545 1.54353 1.55157 1.55511 1.57619 1.58026 1.60559 1.61044 1.61927 1.62825 1.63719 1.65057 1.66814 1.67789 1.68596 1.70944 1.72087 1.73506 1.74332 1.76177 1.77759 1.79230 1.80029 1.80522 1.83673 1.86248 1.87152 1.87811 1.90912 1.92339 1.93964 1.97133 1.97653 1.98412 2.00041 2.01826 2.03115 2.04637 2.06521 2.07513 2.09983 2.11735 2.12467 2.13529 2.16446 2.17091 2.17551 2.19239 2.21489 2.22496 2.24380 2.29243 2.31683 2.32150 2.33495 2.35603 2.38194 2.39579 2.41402 2.42906 2.44869 2.46759 2.47843 2.48995 2.51129 2.52704 2.57066 2.58582 2.60896 2.62297 2.67436 2.68384 2.69150 2.72243 2.72870 2.74542 2.75431 2.76302 2.77627 2.78625 2.80848 2.83131 2.84742 2.85085 2.85830 2.86660 2.87493 2.88961 2.89352 2.90635 2.91781 2.92875 2.93704 2.94563 2.97010 2.97782 2.98203 3.00845 3.02178 3.02647 3.03373 3.04385 3.05918 3.06801 3.07285 3.10053 3.10803 3.12430 3.14257 3.15071 3.15753 3.16076 3.17740 3.18370 3.18509 3.19377 3.19920 3.20667 3.23366 3.24096 3.24665 3.25242 3.26430 3.26932 3.29038 3.29809 3.30339 3.31390 3.33713 3.34343 3.35757 3.36843 3.38291 3.38658 3.39434 3.40289 3.41936 3.42490 3.44195 3.45046 3.45450 3.46238 3.46578 3.48775 3.50023 3.52363 3.53538 3.54618 3.55108 3.56058 3.56601 3.57323 3.58335 3.58851 3.60717 3.61134 3.61818 3.64113 3.67417 3.68945 3.69280 3.70125 3.72220 3.73638 3.74213 3.75358 3.76972 3.77328 3.77779 3.79875 3.80995 3.81825 3.83605 3.83849 3.84998 3.87417 3.89143 3.90888 3.91293 3.91990 3.92699 3.93215 3.94447 3.94726 3.98132 3.98973 4.00395 4.01477 4.02582 4.02968 4.05138 4.05870 4.06711 4.08347 4.09351 4.10308 4.11088 4.11190 4.12941 4.14847 4.16745 4.18182 4.19464 4.20053 4.21662 4.25166 4.25741 4.26089 4.26967 4.27432 4.30950 4.32046 4.32897 4.34047 4.35943 4.36242 4.36697 4.37052 4.39418 4.40287 4.41615 4.46399 4.47055 4.47900 4.48660 4.49321 4.49894 4.55751 4.56499 4.59275 4.59540 4.60301 4.63918 4.66045 4.67922 4.68803 4.69733 4.70391 4.71180 4.72220 4.72959 4.73860 4.75561 4.76340 4.77969 4.80744 4.81533 4.84278 4.86125 4.88306 4.91576 4.95458 4.96825 4.98375 4.99541 5.02265 5.04519 5.05676 5.06580 5.07023 5.09049 5.11244 5.12230 5.13057 5.14076 5.14842 5.16537 5.17873 5.22378 5.24049 5.25269 5.26262 5.27901 5.30357 5.31471 5.32140 5.35210 5.38137 5.38684 5.40507 5.45318 5.46569 5.46941 5.49938 5.51367 5.53771 5.56125 5.58532 5.62567 5.67316 5.71420 5.71856 5.73792 5.77462 5.79578 5.80431 5.81020 5.98984 6.01969 6.02693 6.12672 6.15447 6.17766 6.21256 6.22691 6.28046 6.61330 6.79229 6.83998 6.89301 6.93564 7.06159 7.37426 7.56666 16.10250 23.03982 23.17883 23.20070 23.22948 23.49790 23.69846 23.71106 23.82146 32.99000 44.41617 2-A. 1.1341 1.5988 1.0791 2.2376 -71.1691 -68.0189 -62.9332 2.8301 -0.8208 -0.9169 -3.7954 -0.6451 4.4405 2.8301 -0.8208 -0.9169 4.7259 34.1341 0.6591 0.6366 8.0789 4.6889 2.8974 4.9968 2.6225 -3.3358 -1536.7794 -757.9590 -346.3639 51.0862 20.4874 -29.3586 -12.6984 7.0163 -16.6550 -366.1502 -288.6639 -185.4684 -4.0433 -9.9104 2.0959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-06-29T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-467.4630457 S2=0.786443 S2-1=0. S2A=0.750858 RMSD=8.708e-09 Dipole=0.3130241,0.7975266,0.2024266 Quadrupole=-2.8134921,0.0089293,2.8045628,1.2375212,-2.1941673,0.7575033 PG=C01 [X(C8H13B1N1O1)] 0 1.0076083257 -0.3806764472 1.4952133421 0 1.8611466082 0.6856800985 1.42818022 0 2.4233273926 1.0917580575 0.1977626615 0 2.0528113867 0.3541464168 -0.9514578819 0 1.1976573025 -0.7061802548 -0.8627310267 0 3.1094132573 1.9359469472 0.1362555132 0 2.4412977925 0.6224803112 -1.9356385172 0 -0.2279929815 -2.2441090364 0.4446967853 0 -0.4775824294 -2.854284376 -0.5630653386 0 -0.62964777 -2.5723078534 1.5324346062 0 0.6567322943 -1.1281981879 0.3606905166 0 -3.0725245052 -0.9917656948 -0.0302313715 0 -3.1913041852 -1.4966806948 -0.9906158916 0 -3.5481681761 -1.4132632462 0.8544275361 0 -2.3543875604 0.1284066965 0.0732740364 0 -2.224815283 0.6419510471 1.0362050591 0 -1.7186684687 0.6855574862 -0.9716000589 0 -1.0941876272 1.923304007 -0.7354529191 0 -0.5367509817 2.1830885259 -1.6434386664 0 -1.8360081725 2.7152707211 -0.5316809395 0 -0.3817665966 1.8632821616 0.1049326865 0 2.098124236 1.2160088901 2.3525560179 0 0.5616970161 -0.7228343583 2.4284664594 0 0.8808881257 -1.2841462171 -1.7294068289