Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.01 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 32 32 53 54 286 (5D, 7F) def2SVP 90 90 C1[X(C9H18BN2O2)] C1[X(C9H18BN2O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 178.91950000000003 0 2 AuxInfo=1/0/N:10,14,29,23,21,1,2,26,3,18,8,9,28,27/E:(1,2)(6,7)(11,12)/CRV:4.3,8.3,9.3,10.4,13.1/rA:32nCCC3HHHHNNCHHHCHHHB4HHCHC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:-.6945,-1.5865,.0769;.8298,-1.5291,-.0626;-.0158,.6401,-.0183;-1.1736,-2.2129,-.6909;-1.0115,-1.9636,1.0659;1.1789,-1.9136,-1.0373;1.356,-2.0875,.7266;-1.0695,-.1897,-.0747;1.0999,-.1014,.0388;-2.4501,.2152,-.0049;-2.52,1.2815,-.2466;-3.0465,-.3618,-.7285;-2.8632,.0503,1.005;2.4584,.3776,.0127;2.9611,.0713,-.9202;2.4481,1.4709,.0728;3.0241,-.0308,.8652;-.1415,2.2373,.0094;-.8338,2.5591,-.957;.9536,2.7824,-.0248;-.9494,2.5914,1.4038;-1.9387,2.1962,1.3039;-1.0726,3.8774,1.8131;-.6466,4.6701,1.2343;-.4664,2.0542,2.1931;-1.8283,4.199,3.1159;-1.9582,5.556,3.5478;-2.3318,3.2717,3.8016;-2.6941,5.5984,4.7732;-3.7418,5.6362,4.559;-2.4792,4.7225,5.3489;-2.4121,6.4684,5.3287; /NFS_R1/Quicomp/gaussian/g16/g16 Output=imidazolidine_p_COOMe.log chk=imidazolidine_p_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 0 1 0 1 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 21 21 21 23 23 26 26 27 29 29 29 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 21 22 23 25 24 26 27 28 29 30 31 32 1.5317 1.1007 1.1048 1.4542 1.1045 1.1007 1.4566 1.3424 1.3408 1.6024 1.4404 1.4408 1.0955 1.101 1.1036 1.1031 1.0949 1.1016 1.2316 1.2237 1.65 1.07 1.3552 1.07 1.07 1.54 1.43 1.2584 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 18 18 18 22 22 23 21 21 24 23 23 27 26 27 27 27 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 26 26 26 27 29 29 29 29 29 29 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 22 23 25 23 25 25 24 26 26 27 28 28 29 30 31 32 31 32 32 113.0132 112.325 102.1898 107.7724 111.2042 110.3143 112.4522 113.0435 102.4122 107.7606 110.1209 111.0223 108.2484 123.7271 128.0084 112.7601 120.8056 125.2111 112.6301 119.9682 126.8663 108.9109 109.8824 111.1682 109.2989 108.8722 108.6802 110.6519 108.7898 110.2972 109.1455 108.5133 109.4227 106.9196 111.9168 105.4792 111.3942 109.3769 111.4824 107.1347 120.2269 107.1347 107.1347 107.5061 107.1347 120.2269 119.8865 119.8865 119.8865 120.2269 119.8865 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 19 19 19 20 20 20 18 18 22 22 25 25 21 21 24 24 23 28 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 26 26 27 27 27 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 27 27 29 29 29 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 21 19 20 21 11 12 13 11 12 13 15 16 17 15 16 17 22 23 25 22 23 25 22 23 25 24 26 24 26 24 26 27 28 27 28 29 29 30 31 32 13.9723 -108.3348 132.1413 136.1752 13.868 -105.6558 -105.6174 132.0754 12.5516 -11.8352 -179.8345 -132.6866 59.3141 107.7927 -60.2066 -10.5691 177.2585 109.2394 -62.933 -131.497 56.3306 5.7419 173.1162 -172.9031 -5.5287 3.6168 175.1363 -177.8135 -6.294 -53.4049 -175.639 62.96 128.2285 5.9943 -115.4066 -174.1713 -54.4757 65.8739 19.4009 139.0965 -100.554 58.5714 178.4693 -61.5079 -112.3885 7.5094 127.5322 -65.9154 171.6425 49.2005 48.7623 -73.6798 163.8781 172.402 49.9599 -72.4821 0.0 180.0 -122.4421 57.5579 122.4421 -57.5579 180.0 0.0 0.0 180.0 180.0 0.0 -86.8235 33.1765 153.1765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 300 A 286 A 476 300 889.2286657725 32 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 40 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00146 0.00260 0.00348 0.00460 0.00578 0.00669 0.01049 0.01293 0.01376 0.01544 0.01692 0.01983 0.02422 0.04161 0.04550 0.04878 0.04949 0.05400 0.05603 0.05890 0.06841 0.07209 0.07592 0.07656 0.07775 0.07907 0.08292 0.08303 0.08398 0.08489 0.08655 0.10179 0.10441 0.10555 0.12800 0.13355 0.15537 0.15841 0.15954 0.15985 0.16002 0.16037 0.16150 0.16282 0.16560 0.16870 0.18871 0.19251 0.21623 0.22573 0.22831 0.23067 0.23378 0.23889 0.24128 0.24520 0.25074 0.26285 0.27865 0.29516 0.31845 0.33139 0.33186 0.33273 0.33332 0.33507 0.33565 0.33592 0.33604 0.34182 0.34332 0.34651 0.35531 0.36912 0.37144 0.37192 0.37262 0.37294 0.37777 0.39059 0.39504 0.40469 0.41413 0.45894 0.50835 0.52815 0.55216 0.64425 0.86304 -2.65674778e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.89488 2.08668 2.07937 2.75225 2.07988 2.08698 2.75331 2.52640 2.53333 3.04810 2.73394 2.72281 2.07416 2.08437 2.07906 2.08117 2.06964 2.08476 2.31822 2.31726 3.17752 2.08399 2.76730 2.08123 2.06445 2.72955 2.55399 2.30607 2.66554 2.08027 2.08044 2.07233 1.96192 1.97345 1.78789 1.88103 1.92190 1.93731 1.97418 1.96325 1.78626 1.88105 1.93784 1.92084 1.89893 2.16361 2.22044 1.96216 2.09853 2.20683 1.96217 2.09618 2.20991 1.93726 1.93353 1.90076 1.90349 1.89241 1.89547 1.92350 1.89958 1.93323 1.90702 1.89370 1.90662 1.85548 1.93224 1.86834 1.92179 1.94643 1.93733 1.91418 1.89989 1.90408 1.90852 1.89556 1.94153 2.12326 2.10183 2.04953 1.96774 2.19077 2.12467 2.02492 1.94126 1.94257 1.85811 1.88471 1.91869 1.91878 -0.23106 -2.36744 1.85505 1.90374 -0.23265 -2.29334 -2.29332 1.85348 -0.20721 0.19387 -3.12508 -1.89654 1.06770 2.30508 -1.01386 0.17503 -3.13938 2.28642 -1.02800 -1.91554 1.05323 -0.09254 -3.04350 3.06941 0.11844 -0.06140 -3.01655 3.05900 0.10384 -0.78037 -2.86743 1.30200 2.38542 0.29836 -1.81540 2.91981 -1.24593 0.83768 -0.42593 1.69152 -2.50805 1.04125 3.13223 -1.05454 -2.29971 -0.20873 1.88768 -0.64555 -2.73297 1.42862 1.37718 -0.71023 -2.83183 -2.75609 1.43968 -0.68191 -1.51168 1.48605 2.68057 -0.60488 0.58693 -2.69852 -3.09133 0.05416 -0.08767 3.05782 3.13578 -0.00954 -1.05033 1.05215 -3.14025 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00004 -0.00001 -0.00000 0.00002 -0.00004 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00004 0.00001 -0.00000 -0.00003 0.00005 -0.00008 -0.00004 0.00004 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 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0.00018 -0.00014 -0.00012 -0.00013 -0.00024 -0.00023 -0.00024 0.00033 0.00035 0.00035 0.00014 0.00015 0.00015 0.00019 0.00020 0.00019 0.00010 0.00010 0.00010 -0.00001 -0.00004 -0.00003 -0.00001 -0.00005 -0.00003 -0.00003 -0.00006 -0.00004 0.00024 0.00014 0.00019 0.00010 0.00018 0.00008 -0.00002 -0.00001 -0.00011 -0.00010 -0.00005 -0.00006 0.00005 0.00007 0.00005 2.89487 2.08668 2.07936 2.75227 2.07988 2.08699 2.75330 2.52641 2.53333 3.04808 2.73394 2.72281 2.07416 2.08437 2.07906 2.08117 2.06964 2.08476 2.31823 2.31726 3.17749 2.08399 2.76728 2.08124 2.06445 2.72954 2.55399 2.30608 2.66554 2.08027 2.08044 2.07234 1.96193 1.97347 1.78788 1.88104 1.92187 1.93730 1.97419 1.96325 1.78626 1.88105 1.93784 1.92083 1.89894 2.16364 2.22041 1.96214 2.09853 2.20683 1.96217 2.09616 2.20992 1.93726 1.93354 1.90076 1.90350 1.89240 1.89546 1.92352 1.89959 1.93321 1.90701 1.89370 1.90662 1.85545 1.93224 1.86840 1.92180 1.94642 1.93731 1.91422 1.89985 1.90404 1.90854 1.89555 1.94155 2.12324 2.10183 2.04954 1.96775 2.19075 2.12468 2.02494 1.94127 1.94257 1.85810 1.88472 1.91869 1.91877 -0.23122 -2.36761 1.85490 1.90361 -0.23279 -2.29346 -2.29346 1.85334 -0.20734 0.19400 -3.12512 -1.89640 1.06767 2.30523 -1.01388 0.17512 -3.13937 2.28652 -1.02798 -1.91544 1.05325 -0.09262 -3.04341 3.06923 0.11845 -0.06140 -3.01647 3.05909 0.10402 -0.78051 -2.86755 1.30187 2.38517 0.29813 -1.81564 2.92014 -1.24559 0.83803 -0.42579 1.69167 -2.50790 1.04144 3.13243 -1.05434 -2.29962 -0.20863 1.88778 -0.64556 -2.73301 1.42860 1.37717 -0.71028 -2.83186 -2.75611 1.43963 -0.68196 -1.51145 1.48619 2.68076 -0.60479 0.58711 -2.69844 -3.09135 0.05415 -0.08778 3.05772 3.13573 -0.00960 -1.05028 1.05222 -3.14020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000613 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.165001e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 21 21 21 23 23 26 26 27 29 29 29 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 21 22 23 25 24 26 27 28 29 30 31 32 1.5319 1.1042 1.1004 1.4564 1.1006 1.1044 1.457 1.3369 1.3406 1.613 1.4467 1.4408 1.0976 1.103 1.1002 1.1013 1.0952 1.1032 1.2267 1.2262 1.6815 1.1028 1.4644 1.1013 1.0925 1.4444 1.3515 1.2203 1.4105 1.1008 1.1009 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 18 18 18 22 22 23 21 21 24 23 23 27 26 27 27 27 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 26 26 26 27 29 29 29 29 29 29 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 22 23 25 23 25 25 24 26 26 27 28 28 29 30 31 32 31 32 32 112.4098 113.0706 102.4383 107.7753 110.1165 110.9996 113.112 112.486 102.3451 107.7761 111.0298 110.056 108.8009 123.9654 127.2219 112.4234 120.2369 126.4423 112.4243 120.102 126.6184 110.9971 110.7829 108.9054 109.0619 108.4273 108.6024 110.2086 108.8377 110.7659 109.2639 108.5011 109.2411 106.3114 110.7093 107.0479 110.1106 111.522 111.0009 109.6744 108.8558 109.0959 109.35 108.6078 111.2413 121.6539 120.4261 117.4295 112.7431 125.5221 121.7344 116.0192 111.2259 111.3008 106.4619 107.9861 109.9327 109.9381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 19 19 19 20 20 20 18 18 22 22 25 25 21 21 24 24 23 28 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 26 26 27 27 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 27 27 29 29 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 21 19 20 21 11 12 13 11 12 13 15 16 17 15 16 17 22 23 25 22 23 25 22 23 25 24 26 24 26 24 26 27 28 27 28 29 29 30 31 -13.2387 -135.6444 106.2867 109.0761 -13.3296 -131.3985 -131.3978 106.1965 -11.8724 11.1077 -179.0539 -108.6638 61.1746 132.0715 -58.09 10.0287 -179.8734 131.0019 -58.9002 -109.7522 60.3457 -5.302 -174.38 175.8641 6.7861 -3.5177 -172.8357 175.2678 5.9498 -44.7119 -164.2915 74.599 136.6744 17.0947 -104.0148 167.2926 -71.3867 47.9956 -24.404 96.9167 -143.7009 59.6594 179.4637 -60.4206 -131.7637 -11.9594 108.1563 -36.9873 -156.5874 81.8541 78.9068 -40.6933 -162.2518 -157.9121 82.4878 -39.0707 -86.613 85.1443 153.5854 -34.6573 33.6286 -154.614 -177.1203 3.1031 -5.0232 175.2002 179.667 -0.5468 -60.1792 60.2839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0216648867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.91950000000003 AuxInfo=1/0/N:10,14,29,23,21,1,2,26,3,18,8,9,28,27/E:(1,2)(6,7)(11,12)/CRV:4.3,8.3,9.3,10.4,13.1/rA:32nCCC3HHHHNNCHHHCHHHB4HHCHC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:-.6945,-1.5865,.0769;.8298,-1.5291,-.0626;-.0158,.6401,-.0183;-1.1736,-2.2129,-.6909;-1.0115,-1.9636,1.0659;1.1789,-1.9135,-1.0374;1.356,-2.0876,.7266;-1.0695,-.1897,-.0747;1.0999,-.1014,.0388;-2.4501,.2152,-.0049;-2.52,1.2815,-.2466;-3.0465,-.3618,-.7285;-2.8632,.0503,1.005;2.4584,.3776,.0127;2.9611,.0713,-.9202;2.4481,1.4709,.0729;3.0241,-.0308,.8652;-.1415,2.2373,.0094;-.8338,2.5591,-.957;.9536,2.7824,-.0248;-.9494,2.5914,1.4038;-1.9387,2.1962,1.3039;-1.0726,3.8774,1.8131;-.6466,4.6701,1.2343;-.4664,2.0542,2.1931;-1.8283,4.199,3.1159;-1.9582,5.556,3.5478;-2.3318,3.2717,3.8016;-2.6941,5.5984,4.7732;-3.7418,5.6362,4.559;-2.4792,4.7225,5.3489;-2.4121,6.4684,5.3287; 0.000000 1.531718 0.000000 2.329674 2.328573 0.000000 1.100672 2.208129 3.151617 0.000000 1.104844 2.202843 2.990975 1.781723 0.000000 2.204124 1.104457 2.997787 2.396638 3.037081 0.000000 2.208518 1.100694 3.142681 2.902340 2.394898 1.781294 0.000000 1.454231 2.324138 1.342420 2.117578 2.109754 2.992302 3.182319 0.000000 2.329546 1.456550 1.340816 3.187435 2.996764 2.109065 2.117384 2.174197 0.000000 2.516917 3.715279 2.471135 2.827687 2.821915 4.332067 4.508195 1.440366 3.564329 0.000000 3.415036 4.376566 2.595157 3.771095 3.811642 4.951299 5.226934 2.073092 3.885578 1.095542 0.000000 2.771375 4.102626 3.270083 2.633635 3.150643 4.511914 4.947451 2.089356 4.224825 1.100966 1.791535 0.000000 2.871164 4.155984 3.082674 3.294376 2.736418 4.936223 4.738061 2.107275 4.081999 1.103599 1.788935 1.791191 0.000000 3.715234 2.508761 2.488286 4.516394 4.316365 2.826552 2.793224 3.574370 1.440766 4.911230 5.066494 5.603618 5.423253 0.000000 4.136000 2.799947 3.162127 4.729341 4.885437 2.670192 3.154239 4.126680 2.100912 5.489969 5.653452 6.026303 6.134335 1.103140 0.000000 4.384462 3.411330 2.601780 5.222117 4.974994 3.781228 3.779203 3.892692 2.071452 5.057172 4.982014 5.847358 5.576482 1.094928 1.791106 0.000000 4.107262 2.814399 3.235977 4.980345 4.479072 3.251049 2.651795 4.203175 2.095366 5.548365 5.804808 6.285042 5.889520 1.101630 1.789484 1.792950 0.000000 3.864185 3.890297 1.602413 4.621727 4.418227 4.479801 4.632629 2.599727 2.647936 3.068985 2.576167 3.967214 3.630743 3.196570 3.896402 2.701399 3.987224 0.000000 4.274887 4.503465 2.287626 4.791547 4.957677 4.905333 5.405679 2.896530 3.436494 3.002101 2.231663 3.671486 3.776558 4.066748 4.537886 3.607803 4.991213 1.231587 0.000000 4.670499 4.313400 2.351410 5.470075 5.251225 4.809096 4.943929 3.595638 2.888178 4.263312 3.790540 5.136320 4.805534 2.836996 3.490198 1.990742 3.604583 1.223734 2.028272 0.000000 4.390932 4.721677 2.588730 5.245899 4.567925 5.548263 5.259849 3.151925 3.648841 3.143677 2.628030 4.203026 3.206081 4.295256 5.200398 3.817088 4.791126 1.650000 2.363841 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AuxInfo=1/0/N:10,14,29,23,21,1,2,26,3,18,8,9,28,27/E:(1,2)(6,7)(11,12)/CRV:4.3,8.3,9.3,10.4,13.1/rA:32nCCC3HHHHNNCHHHCHHHB4HHCHC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:3.0412,1.641,-.1622;3.846,.3413,-.2618;1.6451,-.1557,.3033;3.3529,2.2645,.6942;3.1072,2.2596,-1.0698;4.743,.3386,.3759;4.1664,.1211,-1.2954;1.6835,1.1545,.0403;2.8832,-.6563,.1861;.586,2.0888,.1661;-.38,1.5737,.0873;.6332,2.6203,1.1314;.6529,2.8286,-.6455;3.2571,-2.0466,.244;4.1105,-2.1829,.9265;2.4042,-2.6272,.6114;3.5451,-2.4161,-.7548;.2967,-.9627,.6673;-.3109,-.2706,1.4776;.5638,-2.0531,1.1605;-.5704,-1.1438,-.762;-.4615,-.2368,-1.3798;-1.9842,-1.342,-.4359;-2.3895,-2.3335,-.2211;-.1661,-2.0014,-1.3224;-2.85,-.2071,-.2152;-4.1045,-.5675,.1354;-2.526,.9641,-.3263;-5.0076,.4892,.3752;-4.6578,1.134,1.196;-5.1349,1.1174,-.5199;-5.9639,.0254,.6456; 1.5187439 0.3049343 0.2641893 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= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 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= 300 300 300 300 300 MxSgAt= 32 MxSgA2= 32. 1 0.7569 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 C C C H H H H N N C H H H C H H H B H H C H C H H C O O C H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 -0.00002 -0.00006 -0.00082 -0.00000 -0.00001 0.00001 0.00001 -0.00010 0.00013 0.00383 0.00011 0.00039 0.00017 -0.00004 0.00001 0.00000 0.00000 0.00034 0.00021 -0.00004 -0.03330 0.02684 0.14877 -0.01169 0.02714 -0.05454 -0.00020 0.05081 -0.00168 0.00129 0.00029 0.00020 -0.02148 -0.06294 -0.92612 -0.00379 -0.02778 0.06557 0.04273 -0.03111 0.04283 4.30364 0.48876 1.73134 0.74912 -0.04074 0.03786 0.01446 0.00541 0.48698 0.94972 -0.19055 -37.43472 119.95552 167.24504 -52.24773 121.33072 -61.31099 0.12084 -30.80288 -1.88479 5.76296 1.30453 0.88974 -0.00767 -0.02246 -0.33046 -0.00135 -0.00991 0.02340 0.01525 -0.01110 0.01528 1.53565 0.17440 0.61779 0.26730 -0.01454 0.01351 0.00516 0.00193 0.17377 0.33888 -0.06799 -13.35764 42.80311 59.67719 -18.64329 43.29382 -21.87729 0.04312 -10.99123 -0.67254 2.05637 0.46549 0.31748 -0.00717 -0.02099 -0.30892 -0.00126 -0.00927 0.02187 0.01425 -0.01038 0.01429 1.43554 0.16303 0.57751 0.24988 -0.01359 0.01263 0.00482 0.00181 0.16244 0.31679 -0.06356 -12.48688 40.01285 55.78694 -17.42797 40.47157 -20.45115 0.04031 -10.27474 -0.62870 1.92232 0.43514 0.29679 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 0.001313 0.001283 0.004811 0.000846 0.000930 0.000908 0.000907 0.002907 0.002708 0.003758 0.002248 0.000687 0.000357 0.001467 0.000931 0.001658 0.000961 0.008509 0.004004 0.004693 0.006360 0.002867 -0.445915 -0.061367 0.005149 0.006036 -0.045855 -0.279367 0.004080 0.003287 0.004444 0.003020 -0.000570 -0.000660 -0.002264 -0.000316 -0.000426 -0.000455 -0.000553 -0.000888 -0.001879 -0.000918 -0.000130 0.000282 0.001363 -0.000564 -0.000349 -0.000325 -0.000390 -0.004698 -0.003661 -0.001470 -0.000331 0.009088 0.275268 0.029093 -0.011562 -0.005227 0.025494 0.169279 -0.002528 -0.001152 -0.003099 -0.001681 -0.000742 -0.000624 -0.002546 -0.000530 -0.000505 -0.000453 -0.000354 -0.002019 -0.000829 -0.002840 -0.002119 -0.000970 -0.001720 -0.000902 -0.000582 -0.001333 -0.000571 -0.003811 -0.000344 -0.003223 -0.006029 -0.011955 0.170647 0.032274 0.006413 -0.000809 0.020362 0.110088 -0.001552 -0.002135 -0.001345 -0.001339 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 0.000710 0.000107 -0.000139 0.000549 0.000792 0.000037 0.000034 0.001580 -0.000455 0.004054 0.005293 0.001653 0.003163 -0.000956 -0.000587 -0.001718 -0.000791 -0.001973 0.000194 -0.004684 0.008768 0.009785 -0.094780 0.003421 0.002903 -0.006168 -0.012849 -0.045914 -0.000428 -0.001888 0.000141 0.000302 -0.000385 -0.000369 0.000469 -0.000139 -0.000699 -0.000125 -0.000546 -0.000562 0.000716 -0.000736 0.002347 0.000417 -0.000468 -0.000308 -0.000043 -0.000141 -0.000604 0.003990 0.005123 0.002689 -0.008943 -0.001500 -0.082069 -0.011875 -0.010646 0.006334 -0.006660 -0.043613 0.000570 0.000322 0.003413 0.001078 -0.000099 0.000011 0.000397 -0.000036 -0.000295 -0.000002 -0.000014 0.000074 -0.000128 -0.000327 0.001931 0.000468 -0.001011 0.000125 0.000012 0.000038 0.000272 -0.000893 -0.000056 -0.001461 0.022686 -0.002976 0.668587 -0.032905 -0.002354 -0.008714 0.077273 0.423339 0.000973 -0.000275 -0.000643 -0.000067 0.3332 -0.6267 0.7044 -0.1152 0.7145 0.6901 0.9358 0.311 -0.1659 -8.0E-4 -8.0E-4 0.0016 -0.112 -0.105 0.217 -0.04 -0.037 0.077 -0.037 -0.035 0.072 1 C 13 0.1807 -0.5408 0.8215 0.0568 0.8396 0.5402 0.9819 0.051 -0.1824 -7.0E-4 -6.0E-4 0.0014 -0.096 -0.087 0.182 -0.034 -0.031 0.065 -0.032 -0.029 0.061 2 C 13 -0.0606 -0.5669 0.8216 -0.0223 0.8236 0.5667 0.9979 -0.016 0.0625 -0.0029 -0.002 0.0048 -0.383 -0.267 0.65 -0.137 -0.095 0.232 -0.128 -0.089 0.217 3 C 13 0.295 -0.5576 0.7759 -0.2356 0.7445 0.6246 0.926 0.367 -0.0883 -6.0E-4 -5.0E-4 0.0011 -0.297 -0.278 0.575 -0.106 -0.099 0.205 -0.099 -0.093 0.192 4 H 1 -0.5186 0.6131 -0.596 -0.022 0.6873 0.7261 0.8547 0.3897 -0.3429 -8.0E-4 -8.0E-4 0.0016 -0.432 -0.407 0.839 -0.154 -0.145 0.299 -0.144 -0.136 0.28 5 H 1 0.0933 -0.1204 0.9883 -0.0159 0.9924 0.1224 0.9955 0.0271 -0.0907 -5.0E-4 -5.0E-4 9.0E-4 -0.248 -0.243 0.491 -0.088 -0.087 0.175 -0.083 -0.081 0.164 6 H 1 0.3146 0.384 0.8681 -0.1534 0.9231 -0.3528 0.9368 0.0222 -0.3493 -6.0E-4 -6.0E-4 0.0011 -0.298 -0.295 0.593 -0.106 -0.105 0.211 -0.099 -0.098 0.198 7 H 1 0.1965 -0.2981 0.9341 -0.2852 0.8941 0.3453 0.9381 0.3343 -0.0907 -0.0022 -0.0014 0.0035 -0.083 -0.053 0.136 -0.03 -0.019 0.049 -0.028 -0.018 0.045 8 N 14 0.0887 0.9944 0.0576 -0.1957 -0.0393 0.9799 0.9766 -0.0982 0.1912 -0.0019 -0.001 0.0029 -0.074 -0.037 0.112 -0.027 -0.013 0.04 -0.025 -0.012 0.037 9 N 14 -0.5039 0.8341 -0.2245 -0.0379 0.2383 0.9705 0.8629 0.4975 -0.0885 -0.0033 -0.0029 0.0062 -0.44 -0.388 0.828 -0.157 -0.138 0.295 -0.147 -0.129 0.276 10 C 13 -0.6181 0.7856 -0.0295 -0.2554 -0.1652 0.9526 0.7435 0.5963 0.3028 -0.0044 -0.0031 0.0074 -2.33 -1.645 3.975 -0.831 -0.587 1.418 -0.777 -0.549 1.326 11 H 1 -0.5147 0.7139 -0.4748 -0.4452 0.2507 0.8596 0.7327 0.6538 0.1888 -0.0012 -0.001 0.0023 -0.651 -0.56 1.211 -0.232 -0.2 0.432 -0.217 -0.187 0.404 12 H 1 -0.6301 0.6343 0.4479 0.45 -0.1718 0.8764 0.6328 0.7538 -0.1772 -0.0025 -0.0018 0.0043 -1.33 -0.94 2.271 -0.475 -0.335 0.81 -0.444 -0.314 0.757 13 H 1 0.227 0.7663 -0.6011 0.3107 0.528 0.7904 0.923 -0.3662 -0.1182 -9.0E-4 -9.0E-4 0.0019 -0.127 -0.126 0.253 -0.045 -0.045 0.09 -0.042 -0.042 0.084 14 C 13 0.1882 0.4216 0.887 0.3108 0.8312 -0.461 0.9317 -0.3624 -0.0254 -6.0E-4 -6.0E-4 0.0012 -0.312 -0.307 0.619 -0.111 -0.109 0.221 -0.104 -0.102 0.207 15 H 1 0.3261 0.5088 0.7967 0.38 0.7011 -0.6034 0.8656 -0.4995 -0.0353 -0.0014 -0.0013 0.0027 -0.729 -0.687 1.417 -0.26 -0.245 0.505 -0.243 -0.229 0.473 16 H 1 0.3526 0.0635 0.9336 0.3532 0.9149 -0.1957 0.8665 -0.3988 -0.3002 -8.0E-4 -8.0E-4 0.0015 -0.416 -0.402 0.818 -0.148 -0.143 0.292 -0.139 -0.134 0.273 17 H 1 -0.0989 0.7125 0.6947 0.3021 0.6866 -0.6612 0.9481 -0.1444 0.2832 -0.0053 -0.0047 0.01 -0.907 -0.806 1.712 -0.323 -0.288 0.611 -0.302 -0.269 0.571 18 B 11 -0.4387 0.6209 0.6496 0.3349 0.7838 -0.523 0.8339 0.0119 0.5518 -0.0039 -0.0035 0.0074 -2.058 -1.889 3.947 -0.734 -0.674 1.408 -0.686 -0.63 1.316 19 H 1 -0.1526 0.2621 0.9529 0.5053 0.8494 -0.1527 0.8494 -0.4582 0.262 -0.0041 -0.004 0.008 -2.164 -2.131 4.294 -0.772 -0.76 1.532 -0.722 -0.711 1.432 20 H 1 0.3229 -0.6293 0.7069 0.9441 0.1621 -0.2869 0.066 0.76 0.6465 -0.0303 0.0106 0.0197 -4.067 1.42 2.647 -1.451 0.507 0.945 -1.357 0.474 0.883 21 C 13 0.0132 0.1314 0.9912 0.8116 -0.5805 0.0662 0.5841 0.8036 -0.1143 -0.0124 -0.0043 0.0166 -6.6 -2.27 8.869 -2.355 -0.81 3.165 -2.201 -0.757 2.959 22 H 1 0.9368 0.2938 -0.1899 0.3375 -0.6156 0.7121 -0.0923 0.7312 0.6759 -0.459 -0.4462 0.9052 -61.594 -59.876 121.47 -21.978 -21.365 43.344 -20.546 -19.972 40.518 23 C 13 0.9919 0.0084 0.1267 -0.0925 0.7315 0.6755 -0.087 -0.6818 0.7263 -0.0629 -0.0017 0.0646 -33.536 -0.922 34.459 -11.967 -0.329 12.296 -11.187 -0.308 11.494 24 H 1 -0.138 0.9893 0.0465 0.718 0.0676 0.6928 -0.6822 -0.129 0.7197 -0.0121 -0.0048 0.0169 -6.444 -2.587 9.032 -2.299 -0.923 3.223 -2.15 -0.863 3.013 25 H 1 0.0705 0.8078 0.5852 0.7018 0.3767 -0.6046 0.7089 -0.4533 0.5404 -0.0121 -0.0027 0.0148 -1.621 -0.367 1.987 -0.578 -0.131 0.709 -0.541 -0.122 0.663 26 C 13 0.4115 0.6594 -0.6292 0.9066 -0.2251 0.3569 -0.0937 0.7173 0.6904 -0.0563 -0.0453 0.1015 4.071 3.277 -7.348 1.453 1.169 -2.622 1.358 1.093 -2.451 27 O 17 0.5204 -0.5534 0.6503 0.8507 0.4024 -0.3383 -0.0745 0.7293 0.6801 -0.285 -0.2837 0.5688 20.626 20.531 -41.157 7.36 7.326 -14.686 6.88 6.848 -13.728 28 O 17 0.0913 0.8418 -0.532 -0.0495 0.5375 0.8418 0.9946 -0.0506 0.0908 -0.0032 -0.001 0.0042 -0.428 -0.129 0.557 -0.153 -0.046 0.199 -0.143 -0.043 0.186 29 C 13 0.0706 0.3644 0.9286 0.3448 0.8646 -0.3655 0.936 -0.3459 0.0646 -0.0022 -0.0018 0.004 -1.184 -0.954 2.138 -0.422 -0.34 0.763 -0.395 -0.318 0.713 30 H 1 -0.2663 0.7534 0.6012 -0.3267 -0.6574 0.6791 0.9068 -0.0156 0.4212 -0.0037 -0.0024 0.006 -1.954 -1.262 3.216 -0.697 -0.45 1.147 -0.652 -0.421 1.073 31 H 1 2.81741246e+00 6.44832651e-01 -9.19926296e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 1 1 1 1 7 7 6 1 1 1 6 1 1 1 5 1 1 6 1 6 1 1 6 8 8 6 1 1 1 0.000070490 -0.000977682 0.000443279 -0.000213056 -0.000665067 -0.000059947 0.001897534 -0.007843656 -0.004515923 -0.000005297 0.000303193 0.000008712 -0.000024455 0.000344783 -0.000258865 0.000021171 0.000245377 0.000105043 -0.000043628 0.000258261 -0.000072448 0.001620146 0.002996336 0.001600892 -0.001008901 0.001920355 0.000071427 -0.002963916 -0.002333924 -0.002072464 -0.001494557 -0.002760878 -0.002741089 0.000293351 -0.000072884 -0.000172795 0.000040510 -0.000026331 -0.000618054 0.000782287 0.000341581 0.000101396 -0.000212778 0.000064374 0.000132527 0.000225777 -0.000056324 -0.000058860 -0.000200332 0.000016398 -0.000117220 -0.004648840 0.009497338 0.004797944 0.001770098 -0.000224466 -0.002954339 0.001477419 -0.000424417 -0.001560717 0.021637519 -0.074568594 -0.045271115 -0.020923963 -0.014015156 0.008265080 -0.032320743 0.109904746 0.070345307 0.004518536 0.020325067 -0.004029920 0.005181937 -0.020299323 0.022995429 -0.010376406 -0.023181241 0.012095988 0.006072074 -0.054994154 -0.013023189 0.027578042 0.047421304 -0.039971588 0.014558272 0.004000369 -0.017873326 -0.022005978 -0.000303553 -0.002700368 0.001036474 -0.013964481 0.012065324 0.007661213 0.019072651 0.005043879 0.109904746 0.020161707 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 0.7568 0.7564 0.7567 0.7573 0.7567 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7569 0.7571 0.7571 0.7571 0.7571 0.7561 0.7563 0.7557 0.7562 0.7562 0.7562 0.7561 0.7561 0.7560 0.7560 0.7560 0.7560 0.7560 0.7560 0.7560 0.7560 0.7560 0.7560 0.7560 open 1 1 1 -637.910318116164 -637.910318660165 -0.000000544002 -637.910318700554 -0.000000040389 -637.910318702878 -0.000000002324 -637.910318703426 -0.000000000548 -637.910318703596 -0.000000000169 -637.910318703650 -0.000000000055 -637.910318703660 -0.000000000009 -637.910318704 8 0.7560 6.311607932566e+02 -3.301949730875e+03 1.123309004505e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572676282 LenY= 1572585841 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. 0.7560 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H H H H N N C H H H C H H H B H H C H C H H C O O C H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.00026 0.00043 0.01336 0.00003 0.00005 -0.00001 0.00015 -0.00034 0.00539 -0.00008 -0.00004 0.00008 0.00008 0.00002 0.00005 0.00000 0.00003 0.06211 0.00028 -0.00104 -0.02426 0.00738 0.14014 -0.01109 0.00573 -0.04327 0.00825 0.05283 -0.00267 0.00133 0.00137 0.00001 0.29454 0.48412 15.01566 0.11658 0.21263 -0.04460 0.67377 -0.10945 1.74242 -0.08552 -0.16405 0.35735 0.36295 0.02588 0.21783 0.02136 0.15428 89.09494 1.24586 -4.66455 -27.27255 32.99217 157.54402 -49.57395 25.61438 -48.64045 -5.00070 -32.02821 -3.00473 5.96249 6.12528 0.02885 0.10510 0.17275 5.35796 0.04160 0.07587 -0.01591 0.24042 -0.03905 0.62174 -0.03052 -0.05854 0.12751 0.12951 0.00923 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0.684 -0.132 -0.112 0.244 -0.124 -0.105 0.228 4 H 1 -0.0985 0.3924 0.9145 -0.5825 0.7224 -0.3727 0.8069 0.5694 -0.1574 -7.0E-4 -6.0E-4 0.0013 -0.39 -0.325 0.715 -0.139 -0.116 0.255 -0.13 -0.108 0.238 5 H 1 -0.2497 0.9601 0.1262 -0.0668 -0.1471 0.9869 0.966 0.238 0.1009 -6.0E-4 -6.0E-4 0.0012 -0.325 -0.305 0.629 -0.116 -0.109 0.225 -0.108 -0.102 0.21 6 H 1 -0.2996 0.8477 -0.4377 0.1089 0.4862 0.8671 0.9478 0.2121 -0.238 -7.0E-4 -5.0E-4 0.0013 -0.378 -0.291 0.669 -0.135 -0.104 0.239 -0.126 -0.097 0.223 7 H 1 -0.566 0.8074 0.1666 0.7938 0.5883 -0.1543 0.2226 -0.0449 0.9739 -0.0039 0.0011 0.0029 -0.152 0.041 0.11 -0.054 0.015 0.039 -0.051 0.014 0.037 8 N 14 -0.0122 0.966 -0.2581 0.9494 0.0922 0.3001 -0.3137 0.2414 0.9183 -0.0064 -0.0032 0.0096 -0.247 -0.123 0.37 -0.088 -0.044 0.132 -0.082 -0.041 0.124 9 N 14 0.092 -0.1618 0.9825 -0.6819 0.7088 0.1805 0.7256 0.6866 0.0451 -0.0026 -0.0013 0.0039 -0.349 -0.181 0.529 -0.124 -0.064 0.189 -0.116 -0.06 0.177 10 C 13 -0.127 -0.0582 0.9902 0.761 -0.646 0.0596 0.6362 0.7611 0.1263 -0.0049 -0.0018 0.0067 -2.608 -0.979 3.587 -0.93 -0.349 1.28 -0.87 -0.327 1.196 11 H 1 -0.271 -0.2242 0.9361 0.7943 -0.6014 0.0859 0.5437 0.7669 0.341 -0.0015 -0.0011 0.0026 -0.808 -0.575 1.383 -0.288 -0.205 0.494 -0.27 -0.192 0.461 12 H 1 -0.2422 0.2642 0.9336 0.784 -0.5136 0.3487 0.5716 0.8163 -0.0828 -0.0015 -0.0011 0.0025 -0.785 -0.565 1.35 -0.28 -0.202 0.482 -0.262 -0.188 0.45 13 H 1 -0.2337 -0.5969 0.7676 0.1891 0.7464 0.638 0.9537 -0.2942 0.0616 -0.0014 -9.0E-4 0.0022 -0.182 -0.117 0.3 -0.065 -0.042 0.107 -0.061 -0.039 0.1 14 C 13 -0.1627 0.125 0.9787 0.2981 0.9518 -0.0721 0.9406 -0.28 0.1921 -7.0E-4 -6.0E-4 0.0013 -0.379 -0.339 0.719 -0.135 -0.121 0.257 -0.127 -0.113 0.24 15 H 1 -0.3328 -0.2644 0.9051 0.3634 0.8498 0.3819 0.8702 -0.456 0.1868 -0.0017 -0.0013 0.003 -0.895 -0.686 1.581 -0.319 -0.245 0.564 -0.298 -0.229 0.527 16 H 1 -0.0763 -0.5705 0.8177 0.3176 0.7635 0.5623 0.9452 -0.3026 -0.123 -9.0E-4 -8.0E-4 0.0017 -0.496 -0.414 0.91 -0.177 -0.148 0.325 -0.165 -0.138 0.304 17 H 1 0.2431 0.9312 -0.2717 0.7086 -0.3618 -0.6058 0.6624 0.0452 0.7478 -0.0288 -0.025 0.0539 -4.935 -4.286 9.221 -1.761 -1.529 3.29 -1.646 -1.43 3.076 18 B 11 -0.0385 0.9036 -0.4267 0.9279 -0.1262 -0.3509 0.371 0.4094 0.8335 -0.0087 -0.0035 0.0122 -4.648 -1.86 6.509 -1.659 -0.664 2.322 -1.55 -0.621 2.171 19 H 1 -0.3904 0.4613 0.7967 0.6541 0.748 -0.1126 0.6479 -0.4772 0.5937 -0.0067 -0.0035 0.0103 -3.587 -1.884 5.471 -1.28 -0.672 1.952 -1.196 -0.628 1.825 20 H 1 -0.0459 0.995 -0.0884 0.8447 -0.0086 -0.5351 0.5332 0.0993 0.8401 -0.0389 -0.0204 0.0593 -5.216 -2.741 7.956 -1.861 -0.978 2.839 -1.74 -0.914 2.654 21 C 13 0.4929 0.0716 0.8671 -0.5509 0.7971 0.2473 0.6735 0.5996 -0.4323 -0.0085 -0.0054 0.0138 -4.517 -2.861 7.378 -1.612 -1.021 2.633 -1.507 -0.954 2.461 22 H 1 0.9563 -0.0684 -0.2841 0.0459 0.9953 -0.0851 0.2886 0.0683 0.955 -0.4325 -0.4258 0.8583 -58.042 -57.132 115.174 -20.711 -20.386 41.097 -19.361 -19.057 38.418 23 C 13 0.8965 -0.3698 -0.244 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1.43969 1.46393 1.48078 1.51051 1.52378 1.53334 1.55809 1.56328 1.59146 1.59896 1.61554 1.61895 1.63111 1.64014 1.64845 1.67668 1.68469 1.70235 1.72719 1.73762 1.74763 1.77419 1.78686 1.81086 1.81660 1.82572 1.82885 1.83197 1.83706 1.85469 1.85909 1.87489 1.88363 1.88996 1.89762 1.90464 1.90943 1.91819 1.92933 1.93335 1.94505 1.94796 1.97891 1.99164 1.99389 2.00168 2.01276 2.02618 2.04739 2.05760 2.08241 2.09027 2.10377 2.11302 2.13255 2.15198 2.16550 2.19157 2.20263 2.20354 2.22094 2.23246 2.28632 2.30387 2.31430 2.32918 2.34680 2.35915 2.36710 2.39148 2.40789 2.41874 2.43720 2.44910 2.46551 2.49133 2.50649 2.52377 2.54188 2.57599 2.58004 2.61899 2.64406 2.67251 2.68838 2.71748 2.74401 2.75596 2.76201 2.76626 2.77040 2.78617 2.78687 2.81402 2.82988 2.86723 2.90886 2.91474 2.93932 2.94781 2.95770 2.97866 2.99319 3.01236 3.02631 3.03250 3.05337 3.06406 3.07179 3.10264 3.11917 3.14201 3.18410 3.20778 3.21338 3.32308 3.33119 3.42401 3.44063 3.56739 3.75969 3.80584 2-A. 2.44184299e+00 7.03801460e-01 -4.35397616e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2065 1.7889 -1.1067 6.5533 -62.2145 -82.3453 -88.4975 0.5304 -2.9721 2.5516 15.4713 -4.6595 -10.8118 0.5304 -2.9721 2.5516 14.7680 14.2082 -8.6245 16.5930 15.3189 6.7164 -1.9161 9.7155 -3.4159 -3.4862 -3644.4913 -903.0832 -233.2590 -87.8786 -44.4793 4.9267 7.1569 -9.0846 6.5821 -828.2846 -726.2565 -192.6570 2.4247 -3.6856 -2.5857 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -637.9103187 0.756025 0. 0.750027 7.12E-9 2.555E-6 -0.5914423,4.8865489,-4.2951066,-5.4524299,-1.5440445,7.7231944 C01 [X(C9H18B1N2O2)] 0.424386 -2.3506645 -0.9704524 0.000003995 -0.000005849 -0.000003384 -0.000000909 0.000001083 -0.000001447 -0.000004852 -0.000000021 0.000000737 0.000000781 0.000002088 -0.000000636 -0.000000468 0.000001421 -0.000001416 0.000001227 -0.000000035 0.000000936 0.000001092 0.000000840 0.000001733 -0.000000144 -0.000002861 0.000007723 0.000000641 0.000004719 -0.000001437 -0.000000053 0.000000810 -0.000002919 0.000000911 0.000000851 -0.000001617 -0.000001742 -0.000000797 0.000000311 0.000000388 -0.000000897 0.000000243 -0.000000162 0.000000056 -0.000000266 0.000001247 0.000002548 -0.000000418 0.000000618 -0.000000123 0.000000792 -0.000000665 -0.000000884 -0.000000537 0.000003341 -0.000002597 0.000003512 -0.000000460 -0.000000822 0.000000708 0.000001116 -0.000000021 0.000000011 -0.000006373 0.000010563 -0.000005939 0.000001137 -0.000001094 0.000000713 -0.000001486 -0.000006393 0.000001337 -0.000000270 0.000000662 -0.000001817 0.000002224 -0.000003469 0.000001033 0.000003298 0.000007145 -0.000001594 -0.000000464 -0.000001437 0.000002289 -0.000000210 -0.000004770 0.000001333 -0.000002964 -0.000000803 -0.000001036 -0.000000745 0.000000010 0.000000185 -0.000000063 0.000000264 0.000000522 0.000000016 -0.000000190 0.000000345 178.91950000000003 AuxInfo=1/0/N:10,14,29,23,21,1,2,26,3,18,8,9,28,27/E:(1,2)(6,7)(11,12)/CRV:4.3,8.3,9.3,10.4,13.1/rA:32nCCC3HHHHNNCHHHCHHHB4HHCHC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:-1.0104,-1.312,-.2691;.5024,-1.4139,-.4878;-.0305,.7341,.2281;-1.5776,-1.376,-1.2144;-1.4009,-2.0847,.4099;.7706,-1.7618,-1.497;.9902,-2.0851,.241;-1.1546,.0154,.3127;.9411,-.041,-.2742;-2.4611,.5052,.6951;-2.377,1.4083,1.3132;-3.0696,.7339,-.196;-2.9752,-.2709,1.2814;2.3363,.2985,-.3931;2.7003,.0628,-1.4054;2.4564,1.371,-.2065;2.9401,-.2673,.3366;.093,2.2725,.697;-.9021,2.8452,.265;1.1076,2.7857,.2379;.1246,2.2744,2.3782;-.553,1.494,2.7632;-.3211,3.584,2.8585;.3744,4.418,2.9778;1.1476,2.0511,2.7196;-1.7289,3.8632,3.0213;-1.9676,5.1347,3.4122;-2.6353,3.0664,2.8403;-3.3231,5.4846,3.5853;-3.8884,5.365,2.6484;-3.8026,4.8591,4.354;-3.3352,6.5358,3.8976; Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.01 90 C1[X(C9H18BN2O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.91950000000003 AuxInfo=1/0/N:10,14,29,23,21,1,2,26,3,18,8,9,28,27/E:(1,2)(6,7)(11,12)/CRV:4.3,8.3,9.3,10.4,13.1/rA:32nCCC3HHHHNNCHHHCHHHB4HHCHC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:-1.0104,-1.312,-.2691;.5024,-1.4139,-.4878;-.0305,.7341,.2281;-1.5776,-1.376,-1.2144;-1.4009,-2.0847,.4099;.7706,-1.7618,-1.497;.9902,-2.0851,.241;-1.1546,.0154,.3127;.9411,-.041,-.2742;-2.4611,.5052,.6951;-2.377,1.4083,1.3132;-3.0696,.7339,-.196;-2.9752,-.2709,1.2814;2.3363,.2985,-.3931;2.7003,.0628,-1.4054;2.4564,1.371,-.2065;2.9401,-.2673,.3366;.093,2.2725,.697;-.9021,2.8452,.265;1.1076,2.7857,.2379;.1246,2.2744,2.3782;-.553,1.494,2.7632;-.3211,3.584,2.8585;.3744,4.418,2.9778;1.1476,2.0511,2.7196;-1.7289,3.8632,3.0213;-1.9676,5.1347,3.4122;-2.6353,3.0664,2.8403;-3.3231,5.4846,3.5853;-3.8884,5.365,2.6484;-3.8026,4.8591,4.354;-3.3352,6.5358,3.8976; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 0 1 0 1 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "imidazolidine_p_COOMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 21 21 21 23 23 26 26 27 29 29 29 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 21 22 23 25 24 26 27 28 29 30 31 32 1.5319 1.1042 1.1004 1.4564 1.1006 1.1044 1.457 1.3369 1.3406 1.613 1.4467 1.4408 1.0976 1.103 1.1002 1.1013 1.0952 1.1032 1.2267 1.2262 1.6815 1.1028 1.4644 1.1013 1.0925 1.4444 1.3515 1.2203 1.4105 1.1008 1.1009 1.0966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 18 18 18 22 22 23 21 21 24 23 23 27 26 27 27 27 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 26 26 26 27 29 29 29 29 29 29 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 22 23 25 23 25 25 24 26 26 27 28 28 29 30 31 32 31 32 32 112.4098 113.0706 102.4383 107.7753 110.1165 110.9996 113.112 112.486 102.3451 107.7761 111.0298 110.056 108.8009 123.9654 127.2219 112.4234 120.2369 126.4423 112.4243 120.102 126.6184 110.9971 110.7829 108.9054 109.0619 108.4273 108.6024 110.2086 108.8377 110.7659 109.2639 108.5011 109.2411 106.3114 110.7093 107.0479 110.1106 111.522 111.0009 109.6744 108.8558 109.0959 109.35 108.6078 111.2413 121.6539 120.4261 117.4295 112.7431 125.5221 121.7344 116.0192 111.2259 111.3008 106.4619 107.9861 109.9327 109.9381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 19 19 19 20 20 20 18 18 22 22 25 25 21 21 24 24 23 28 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 26 26 27 27 27 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 27 27 29 29 29 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 21 19 20 21 11 12 13 11 12 13 15 16 17 15 16 17 22 23 25 22 23 25 22 23 25 24 26 24 26 24 26 27 28 27 28 29 29 30 31 32 -13.2387 -135.6444 106.2867 109.0761 -13.3296 -131.3985 -131.3978 106.1965 -11.8724 11.1077 -179.0539 -108.6638 61.1746 132.0715 -58.09 10.0287 -179.8734 131.0019 -58.9002 -109.7522 60.3457 -5.302 -174.38 175.8641 6.7861 -3.5177 -172.8357 175.2678 5.9498 -44.7119 -164.2915 74.599 136.6744 17.0947 -104.0148 167.2926 -71.3867 47.9956 -24.404 96.9167 -143.7009 59.6594 179.4637 -60.4206 -131.7637 -11.9594 108.1563 -36.9873 -156.5874 81.8541 78.9068 -40.6933 -162.2518 -157.9121 82.4878 -39.0707 -86.613 85.1443 153.5854 -34.6573 33.6286 -154.614 -177.1203 3.1031 -5.0232 175.2002 179.667 -0.5468 -60.1792 60.2839 -179.9233 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00104 0.00172 0.00261 0.00291 0.00487 0.00503 0.00520 0.01041 0.01188 0.01273 0.01510 0.01802 0.02029 0.03375 0.03723 0.03895 0.04452 0.04483 0.04614 0.05060 0.05199 0.05818 0.05899 0.05951 0.06001 0.06135 0.06229 0.06779 0.07327 0.07500 0.08236 0.08481 0.08486 0.09540 0.10262 0.10308 0.11601 0.12535 0.13141 0.13319 0.13392 0.14024 0.14450 0.16758 0.17795 0.18074 0.18240 0.18666 0.18889 0.19022 0.19572 0.20279 0.20877 0.21540 0.21877 0.22694 0.24347 0.25937 0.26294 0.28494 0.28693 0.30918 0.32756 0.33069 0.33292 0.33413 0.33472 0.33747 0.33782 0.33962 0.34116 0.34182 0.34256 0.34338 0.34482 0.35318 0.35736 0.36081 0.36612 0.37043 0.39101 0.39409 0.40069 0.40478 0.43447 0.48944 0.51813 0.56821 0.84772 Angle between quadratic step and forces= 76.54 degrees. 1 2 0.00041053 0.00000011 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.89488 2.08668 2.07937 2.75225 2.07988 2.08698 2.75331 2.52640 2.53333 3.04810 2.73394 2.72281 2.07416 2.08437 2.07906 2.08117 2.06964 2.08476 2.31822 2.31726 3.17752 2.08399 2.76730 2.08123 2.06445 2.72955 2.55399 2.30607 2.66554 2.08027 2.08044 2.07233 1.96192 1.97345 1.78789 1.88103 1.92190 1.93731 1.97418 1.96325 1.78626 1.88105 1.93784 1.92084 1.89893 2.16361 2.22044 1.96216 2.09853 2.20683 1.96217 2.09618 2.20991 1.93726 1.93353 1.90076 1.90349 1.89241 1.89547 1.92350 1.89958 1.93323 1.90702 1.89370 1.90662 1.85548 1.93224 1.86834 1.92179 1.94643 1.93733 1.91418 1.89989 1.90408 1.90852 1.89556 1.94153 2.12326 2.10183 2.04953 1.96774 2.19077 2.12467 2.02492 1.94126 1.94257 1.85811 1.88471 1.91869 1.91878 -0.23106 -2.36744 1.85505 1.90374 -0.23265 -2.29334 -2.29332 1.85348 -0.20721 0.19387 -3.12508 -1.89654 1.06770 2.30508 -1.01386 0.17503 -3.13938 2.28642 -1.02800 -1.91554 1.05323 -0.09254 -3.04350 3.06941 0.11844 -0.06140 -3.01655 3.05900 0.10384 -0.78037 -2.86743 1.30200 2.38542 0.29836 -1.81540 2.91981 -1.24593 0.83768 -0.42593 1.69152 -2.50805 1.04125 3.13223 -1.05454 -2.29971 -0.20873 1.88768 -0.64555 -2.73297 1.42862 1.37718 -0.71023 -2.83183 -2.75609 1.43968 -0.68191 -1.51168 1.48605 2.68057 -0.60488 0.58693 -2.69852 -3.09133 0.05416 -0.08767 3.05782 3.13578 -0.00954 -1.05033 1.05215 -3.14025 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00006 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00004 -0.00004 0.00002 -0.00005 0.00003 0.00003 -0.00002 -0.00003 0.00002 0.00004 -0.00004 -0.00001 0.00003 -0.00002 -0.00005 -0.00000 -0.00003 -0.00004 -0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00000 0.00004 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00006 -0.00001 0.00010 -0.00001 -0.00002 0.00000 0.00003 -0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00075 -0.00078 -0.00070 -0.00070 -0.00073 -0.00066 -0.00066 -0.00069 -0.00062 0.00058 0.00011 0.00064 0.00017 0.00062 0.00015 0.00052 0.00020 0.00055 0.00023 0.00057 0.00025 -0.00028 0.00022 -0.00040 0.00010 -0.00018 0.00018 -0.00005 0.00030 -0.00026 -0.00021 -0.00027 -0.00041 -0.00035 -0.00041 0.00100 0.00097 0.00098 0.00046 0.00043 0.00044 0.00074 0.00075 0.00075 0.00037 0.00037 0.00037 -0.00010 -0.00012 -0.00014 -0.00013 -0.00015 -0.00016 -0.00015 -0.00017 -0.00018 0.00020 0.00010 0.00017 0.00006 0.00020 0.00009 0.00001 0.00003 -0.00009 -0.00007 -0.00003 -0.00004 0.00012 0.00014 0.00012 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00006 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00004 -0.00004 0.00002 -0.00005 0.00003 0.00003 -0.00002 -0.00003 0.00002 0.00004 -0.00004 -0.00001 0.00003 -0.00002 -0.00005 -0.00000 -0.00003 -0.00004 -0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00000 0.00004 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00006 -0.00001 0.00010 -0.00001 -0.00002 0.00000 0.00003 -0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00075 -0.00078 -0.00070 -0.00070 -0.00073 -0.00066 -0.00066 -0.00069 -0.00062 0.00058 0.00011 0.00064 0.00017 0.00062 0.00015 0.00052 0.00020 0.00055 0.00023 0.00057 0.00025 -0.00028 0.00022 -0.00040 0.00010 -0.00018 0.00018 -0.00005 0.00030 -0.00026 -0.00021 -0.00027 -0.00041 -0.00035 -0.00041 0.00100 0.00097 0.00098 0.00046 0.00043 0.00044 0.00074 0.00075 0.00075 0.00037 0.00037 0.00037 -0.00010 -0.00012 -0.00014 -0.00013 -0.00015 -0.00016 -0.00015 -0.00017 -0.00018 0.00020 0.00010 0.00017 0.00006 0.00020 0.00009 0.00001 0.00003 -0.00009 -0.00007 -0.00003 -0.00004 0.00012 0.00014 0.00012 2.89483 2.08669 2.07935 2.75226 2.07987 2.08700 2.75331 2.52642 2.53333 3.04809 2.73393 2.72281 2.07416 2.08437 2.07906 2.08118 2.06964 2.08476 2.31823 2.31726 3.17745 2.08399 2.76729 2.08124 2.06445 2.72955 2.55398 2.30607 2.66554 2.08027 2.08044 2.07234 1.96190 1.97350 1.78785 1.88106 1.92185 1.93734 1.97420 1.96323 1.78623 1.88107 1.93787 1.92080 1.89893 2.16364 2.22042 1.96211 2.09853 2.20681 1.96214 2.09615 2.20992 1.93723 1.93352 1.90079 1.90349 1.89243 1.89546 1.92354 1.89958 1.93318 1.90700 1.89370 1.90663 1.85542 1.93223 1.86844 1.92178 1.94641 1.93733 1.91421 1.89989 1.90407 1.90852 1.89553 1.94154 2.12325 2.10182 2.04954 1.96775 2.19075 2.12468 2.02493 1.94126 1.94256 1.85810 1.88472 1.91869 1.91877 -0.23181 -2.36822 1.85435 1.90304 -0.23337 -2.29399 -2.29398 1.85279 -0.20783 0.19444 -3.12497 -1.89590 1.06787 2.30571 -1.01371 0.17555 -3.13919 2.28697 -1.02777 -1.91496 1.05348 -0.09281 -3.04328 3.06901 0.11854 -0.06157 -3.01638 3.05895 0.10415 -0.78063 -2.86763 1.30173 2.38501 0.29801 -1.81581 2.92080 -1.24496 0.83866 -0.42547 1.69195 -2.50761 1.04200 3.13298 -1.05379 -2.29934 -0.20836 1.88805 -0.64565 -2.73309 1.42849 1.37706 -0.71038 -2.83199 -2.75623 1.43951 -0.68210 -1.51148 1.48615 2.68074 -0.60482 0.58713 -2.69843 -3.09132 0.05419 -0.08776 3.05775 3.13575 -0.00959 -1.05020 1.05229 -3.14013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001681 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.132355e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 21 21 21 23 23 26 26 27 29 29 29 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 21 22 23 25 24 26 27 28 29 30 31 32 1.5319 1.1042 1.1004 1.4564 1.1006 1.1044 1.457 1.3369 1.3406 1.613 1.4467 1.4408 1.0976 1.103 1.1002 1.1013 1.0952 1.1032 1.2267 1.2262 1.6815 1.1028 1.4644 1.1013 1.0925 1.4444 1.3515 1.2203 1.4105 1.1008 1.1009 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 18 18 18 22 22 23 21 21 24 23 23 27 26 27 27 27 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 26 26 26 27 29 29 29 29 29 29 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 22 23 25 23 25 25 24 26 26 27 28 28 29 30 31 32 31 32 32 112.4098 113.0706 102.4383 107.7753 110.1165 110.9996 113.112 112.486 102.3451 107.7761 111.0298 110.056 108.8009 123.9654 127.2219 112.4234 120.2369 126.4423 112.4243 120.102 126.6184 110.9971 110.7829 108.9054 109.0619 108.4273 108.6024 110.2086 108.8377 110.7659 109.2639 108.5011 109.2411 106.3114 110.7093 107.0479 110.1106 111.522 111.0009 109.6744 108.8558 109.0959 109.35 108.6078 111.2413 121.6539 120.4261 117.4295 112.7431 125.5221 121.7344 116.0192 111.2259 111.3008 106.4619 107.9861 109.9327 109.9381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 19 19 19 20 20 20 18 18 22 22 25 25 21 21 24 24 23 28 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 26 26 27 27 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 27 27 29 29 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 21 19 20 21 11 12 13 11 12 13 15 16 17 15 16 17 22 23 25 22 23 25 22 23 25 24 26 24 26 24 26 27 28 27 28 29 29 30 31 -13.2387 -135.6444 106.2867 109.0761 -13.3296 -131.3985 -131.3978 106.1965 -11.8724 11.1077 -179.0539 -108.6638 61.1746 132.0715 -58.09 10.0287 -179.8734 131.0019 -58.9002 -109.7522 60.3457 -5.302 -174.38 175.8641 6.7861 -3.5177 -172.8357 175.2678 5.9498 -44.7119 -164.2915 74.599 136.6744 17.0947 -104.0148 167.2926 -71.3867 47.9956 -24.404 96.9167 -143.7009 59.6594 179.4637 -60.4206 -131.7637 -11.9594 108.1563 -36.9873 -156.5874 81.8541 78.9068 -40.6933 -162.2518 -157.9121 82.4878 -39.0707 -86.613 85.1443 153.5854 -34.6573 33.6286 -154.614 -177.1203 3.1031 -5.0232 175.2002 179.667 -0.5468 -60.1792 60.2839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 300 A 286 A 286 476 300 54 53 909.5924757973 32 32 32 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 -0.0228613875 0.000000 1.531904 0.000000 2.322492 2.325967 0.000000 1.104223 2.203584 2.987804 0.000000 1.100353 2.208753 3.139563 1.780996 0.000000 2.209471 1.100627 3.137968 2.396397 2.907928 0.000000 2.204650 1.104384 2.998282 3.035585 2.397125 1.781357 0.000000 1.456428 2.330025 1.336915 2.108725 2.116734 3.184216 3.002897 0.000000 2.328933 1.456988 1.340580 3.001697 3.182782 2.117807 2.108578 2.177087 0.000000 2.517214 3.723447 2.485604 2.822335 2.812989 4.515287 4.339038 1.446737 3.579512 0.000000 3.430972 4.415804 2.671774 3.844510 3.737637 5.277685 4.969101 2.106122 3.953580 1.097599 0.000000 2.903650 4.178147 3.068553 2.777551 3.331085 4.761063 4.961819 2.107627 4.085631 1.103000 1.792235 0.000000 2.710768 4.065668 3.284905 3.066483 2.554898 4.896172 4.483075 2.082041 4.220214 1.100190 1.782854 1.789202 0.000000 3.716167 2.510900 2.485455 4.335625 4.504661 2.813331 2.809923 3.572811 1.440847 4.923625 5.134121 5.427008 5.598246 0.000000 4.117149 2.802441 3.252148 4.517473 4.972723 2.657329 3.201367 4.220737 2.094092 5.589994 5.914490 5.933378 6.288226 1.101310 0.000000 4.384233 3.413642 2.603722 4.983522 5.215504 3.784383 3.780828 3.891907 2.072333 5.073900 5.066913 5.562634 5.866194 1.095206 1.791154 0.000000 4.130992 2.817233 3.136713 4.903543 4.706735 3.209692 2.667524 4.104550 2.102440 5.467928 5.659842 6.115761 5.990282 1.103207 1.789141 1.792450 0.000000 3.872885 3.893631 1.612984 4.444734 4.615107 4.641946 4.472276 2.607415 2.648561 3.105851 2.688387 3.628544 4.027871 3.180813 4.012632 2.686080 3.832303 0.000000 4.192811 4.547437 2.284319 4.523692 4.957268 5.208333 5.281067 2.841518 3.466799 2.844517 2.310665 3.060764 3.878320 4.172092 4.848665 3.698027 4.945262 1.226750 0.000000 4.640442 4.304509 2.346117 5.161269 5.481143 4.878744 4.872167 3.577367 2.877504 4.259674 3.898225 4.674028 5.205819 2.844973 3.556838 2.004532 3.562089 1.226240 2.010729 0.000000 4.599850 4.686116 2.649400 5.397164 5.020251 5.632452 4.931724 3.317507 3.614300 3.556445 2.853475 4.382010 4.158106 4.059072 5.083451 3.596459 4.307635 1.681469 2.417793 2.410164 0.000000 4.156698 4.487603 2.697595 5.010804 4.366284 5.522764 4.642545 2.924643 3.716810 2.982538 2.331715 3.958238 3.343316 4.442933 5.478132 4.229769 4.603556 2.300461 2.861585 3.286801 1.102802 0.000000 5.850465 6.070768 3.889109 6.539777 6.268646 6.981308 6.380395 4.462181 4.954569 4.328819 3.368738 5.000685 4.938803 5.331894 6.301477 4.691077 5.641639 2.561907 2.758534 3.089672 1.464391 2.104944 0.000000 6.729992 6.785046 4.614708 7.413151 7.213240 7.639979 7.082312 5.368769 5.547908 5.344187 4.404472 5.958700 6.006929 5.672911 6.602257 4.874278 5.959083 3.143913 3.385583 3.272482 2.239867 3.074980 1.092460 0.000000 4.990018 4.765491 3.054485 5.886287 5.379123 5.697342 4.824594 3.903572 3.658246 4.417118 3.848918 5.293411 4.945456 3.764802 4.835329 3.276869 3.777200 2.291715 3.294995 2.588480 1.101337 1.790032 2.127440 2.503278 0.000000 6.174569 6.718563 4.525196 6.738883 6.504154 7.635543 7.106710 4.740455 5.764716 4.150065 3.060043 4.684054 4.655218 6.394593 7.325053 5.843504 6.787351 3.354340 3.052368 4.117528 2.524512 2.657455 1.444418 2.175687 3.413005 0.000000 7.485195 8.012133 5.766812 7.996645 7.839296 8.897105 8.422034 6.039494 6.988452 5.390559 4.296416 5.796547 5.897120 7.509529 8.409711 6.843451 7.920041 4.450898 4.035080 5.005126 3.691601 3.959380 2.328589 2.487487 4.437634 1.351512 0.000000 5.610618 6.402634 4.364416 6.106881 5.827875 7.329580 6.814570 4.229669 5.669832 3.345428 2.268899 3.853326 3.699092 6.544703 7.450947 6.171160 6.961851 3.559124 3.112130 4.567355 2.908199 2.610377 2.371450 3.302126 3.918595 1.220318 2.247385 0.000000 8.148598 8.877711 6.684295 8.552916 8.430487 9.751821 9.332204 6.732429 7.975744 5.821626 4.761725 6.077179 6.209330 8.645970 9.517629 8.043810 9.103127 5.507241 4.883887 6.174201 4.863051 4.926877 3.626651 3.895925 5.703088 2.342808 1.410541 2.622246 0.000000 7.834316 8.664124 6.495102 8.105632 8.166759 9.469963 9.224961 6.445727 7.816054 5.428614 4.440949 5.496137 5.870764 8.582955 9.378575 8.022429 9.148540 5.405808 4.576872 6.117468 5.072362 5.110987 3.992707 4.379150 6.028916 2.656683 2.079855 2.625021 1.100830 0.000000 8.200732 9.018068 6.947459 8.650655 8.339081 9.949028 9.386671 6.841483 8.242224 5.843250 4.815229 6.185204 6.036779 9.001116 9.922854 8.493543 9.374631 5.936265 5.402633 6.734336 5.099710 4.941060 3.997891 4.419922 5.921147 2.658599 2.080835 2.620621 1.100921 1.781096 0.000000 9.184459 9.856761 7.618799 9.582181 9.498353 10.714856 10.315028 7.753891 8.885131 6.883916 5.821372 7.105635 7.301082 9.459391 10.317417 8.778486 9.916784 6.338135 5.721553 6.869894 5.695464 5.869138 4.344836 4.369472 6.449425 3.238999 2.017154 3.693879 1.096632 1.799317 1.799451 0.000000 C9H18BN2O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.91950000000003 AuxInfo=1/0/N:10,14,29,23,21,1,2,26,3,18,8,9,28,27/E:(1,2)(6,7)(11,12)/CRV:4.3,8.3,9.3,10.4,13.1/rA:32nCCC3HHHHNNCHHHCHHHB4HHCHC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:3.0412,1.641,-.1622;3.846,.3413,-.2618;1.6451,-.1557,.3033;3.3529,2.2645,.6942;3.1072,2.2596,-1.0698;4.743,.3386,.3759;4.1664,.1211,-1.2954;1.6835,1.1545,.0403;2.8832,-.6563,.1861;.586,2.0888,.1661;-.38,1.5737,.0873;.6332,2.6203,1.1314;.6529,2.8286,-.6455;3.2571,-2.0466,.244;4.1105,-2.1829,.9265;2.4042,-2.6272,.6114;3.5451,-2.4161,-.7548;.2967,-.9627,.6673;-.3109,-.2706,1.4776;.5638,-2.0531,1.1605;-.5704,-1.1438,-.762;-.4615,-.2368,-1.3798;-1.9842,-1.342,-.4359;-2.3895,-2.3335,-.2211;-.1661,-2.0014,-1.3224;-2.85,-.2071,-.2152;-4.1045,-.5675,.1354;-2.526,.9641,-.3263;-5.0076,.4892,.3752;-4.6578,1.134,1.196;-5.1349,1.1174,-.5199;-5.9639,.0254,.6456; 1.5187439 0.3049343 0.2641893 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= 300 300 300 300 300 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -637.910318703666 -637.910318704 1 0.7560 6.311607940803e+02 -3.301949727592e+03 1.123309000398e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572676282 LenY= 1572585841 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. 0.7560 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9663 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.51D-14 1.01D-09 XBig12= 1.20D+02 2.75D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.51D-14 1.01D-09 XBig12= 1.51D+01 8.10D-01. 96 vectors produced by pass 2 Test12= 2.51D-14 1.01D-09 XBig12= 4.29D-01 2.00D-01. 96 vectors produced by pass 3 Test12= 2.51D-14 1.01D-09 XBig12= 8.58D-03 1.83D-02. 96 vectors produced by pass 4 Test12= 2.51D-14 1.01D-09 XBig12= 1.04D-04 1.57D-03. 96 vectors produced by pass 5 Test12= 2.51D-14 1.01D-09 XBig12= 7.72D-07 7.14D-05. 96 vectors produced by pass 6 Test12= 2.51D-14 1.01D-09 XBig12= 6.12D-09 7.70D-06. 46 vectors produced by pass 7 Test12= 2.51D-14 1.01D-09 XBig12= 4.89D-11 4.81D-07. 3 vectors produced by pass 8 Test12= 2.51D-14 1.01D-09 XBig12= 3.82D-13 5.24D-08. 3 vectors produced by pass 9 Test12= 2.51D-14 1.01D-09 XBig12= 3.74D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-15 Solved reduced A of dimension 724 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.005 -6.521 134.942 -4.908 -0.186 95.674 150.514 -3.465 148.367 -4.776 -1.775 111.834 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 C C C H H H H N N C H H H C H H H B H H C H C H H C O O C H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.00026 0.00043 0.01336 0.00003 0.00005 -0.00001 0.00015 -0.00034 0.00539 -0.00008 -0.00004 0.00008 0.00008 0.00002 0.00005 0.00000 0.00003 0.06211 0.00028 -0.00104 -0.02426 0.00738 0.14014 -0.01109 0.00573 -0.04327 0.00825 0.05283 -0.00267 0.00133 0.00137 0.00001 0.29454 0.48413 15.01566 0.11658 0.21263 -0.04460 0.67377 -0.10945 1.74242 -0.08551 -0.16406 0.35735 0.36294 0.02587 0.21783 0.02136 0.15428 89.09495 1.24585 -4.66456 -27.27246 32.99217 157.54389 -49.57391 25.61435 -48.64041 -5.00069 -32.02823 -3.00472 5.96248 6.12528 0.02885 0.10510 0.17275 5.35796 0.04160 0.07587 -0.01592 0.24042 -0.03905 0.62174 -0.03051 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1.23883 1.25884 1.28460 1.29674 1.31086 1.33286 1.35412 1.36354 1.39485 1.41866 1.43969 1.46393 1.48078 1.51051 1.52378 1.53334 1.55809 1.56328 1.59146 1.59896 1.61554 1.61895 1.63111 1.64014 1.64845 1.67668 1.68469 1.70235 1.72719 1.73762 1.74763 1.77419 1.78686 1.81086 1.81660 1.82572 1.82885 1.83197 1.83706 1.85469 1.85909 1.87489 1.88363 1.88996 1.89762 1.90464 1.90943 1.91819 1.92933 1.93335 1.94505 1.94796 1.97891 1.99164 1.99389 2.00168 2.01276 2.02618 2.04739 2.05760 2.08241 2.09027 2.10377 2.11302 2.13255 2.15198 2.16550 2.19157 2.20263 2.20354 2.22094 2.23246 2.28632 2.30387 2.31430 2.32918 2.34680 2.35915 2.36710 2.39148 2.40789 2.41874 2.43720 2.44910 2.46551 2.49133 2.50649 2.52377 2.54188 2.57599 2.58004 2.61899 2.64406 2.67251 2.68838 2.71748 2.74401 2.75596 2.76201 2.76626 2.77040 2.78617 2.78687 2.81402 2.82988 2.86723 2.90886 2.91474 2.93932 2.94781 2.95770 2.97866 2.99319 3.01236 3.02631 3.03250 3.05337 3.06406 3.07179 3.10264 3.11917 3.14201 3.18410 3.20778 3.21338 3.32308 3.33119 3.42401 3.44063 3.56739 3.75969 3.80584 2-A. 2.44184381e+00 7.03801122e-01 -4.35397609e-01 1.74005362e+02 -6.52096777e+00 1.34942408e+02 -4.90840856e+00 -1.85577787e-01 9.56737787e+01 -8.1340 -0.0003 0.0003 0.0006 1.3802 4.1619 29.8030 50.4621 68.2902 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8005 50.4594 68.2876 78.4847 98.7032 106.4414 128.3212 134.9507 154.5084 162.6401 183.0441 227.6239 246.1535 257.4484 283.8598 315.9079 353.4559 354.9313 445.5018 486.7045 561.7999 600.3719 643.3834 647.2244 665.3723 711.9926 728.9382 763.7332 824.3543 853.9406 878.5239 925.5583 995.7554 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -637.9103187 0.756025 0. 0.750027 2.707E-9 2.551E-6 0.273516 0.2896837 -637.620635 -637.6196908 -637.6819852 -0.5914369,4.8865455,-4.2951086,-5.4524334,-1.5440474,7.7231914 C01 [X(C9H18B1N2O2)] 0.4243866 -2.3506649 -0.9704528 0.0484214 0.0096333 0.0608125 0.1440052 0.4292703 0.0620611 0.0703967 0.0765109 0.337835 0.0006731 0.0579905 0.0884664 -0.0997932 0.4569993 0.0388863 0.0100687 0.015045 0.3286835 1.4567261 -0.0565334 -0.2673358 -0.1299218 0.8441094 0.4388583 -0.3881168 0.2021012 0.2283934 -0.0239887 -0.014499 -0.0733329 -0.0163716 -0.0086462 0.0076358 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AuxInfo=1/0/N:10,14,29,23,21,1,2,26,3,18,8,9,28,27/E:(1,2)(6,7)(11,12)/CRV:4.3,8.3,9.3,10.4,13.1/rA:32nCCC3HHHHNNCHHHCHHHB4HHCHC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:-1.0104,-1.312,-.2691;.5024,-1.4139,-.4878;-.0305,.7341,.2281;-1.5776,-1.376,-1.2144;-1.4009,-2.0847,.4099;.7706,-1.7618,-1.497;.9902,-2.0851,.241;-1.1546,.0154,.3127;.9411,-.041,-.2742;-2.4611,.5052,.6951;-2.377,1.4083,1.3132;-3.0696,.7339,-.196;-2.9752,-.2709,1.2814;2.3363,.2985,-.3931;2.7003,.0628,-1.4054;2.4564,1.371,-.2065;2.9401,-.2673,.3366;.093,2.2725,.697;-.9021,2.8452,.265;1.1076,2.7857,.2379;.1246,2.2744,2.3782;-.553,1.494,2.7632;-.3211,3.584,2.8585;.3744,4.418,2.9778;1.1476,2.0511,2.7196;-1.7289,3.8632,3.0213;-1.9676,5.1347,3.4122;-2.6353,3.0664,2.8403;-3.3231,5.4846,3.5853;-3.8884,5.365,2.6484;-3.8026,4.8591,4.354;-3.3352,6.5358,3.8976; Gaussian 16 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 90 C1[X(C9H18BN2O2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.91950000000003 AuxInfo=1/0/N:10,14,29,23,21,1,2,26,3,18,8,9,28,27/E:(1,2)(6,7)(11,12)/CRV:4.3,8.3,9.3,10.4,13.1/rA:32nCCC3HHHHNNCHHHCHHHB4HHCHC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:-1.0104,-1.312,-.2691;.5024,-1.4139,-.4878;-.0305,.7341,.2281;-1.5776,-1.376,-1.2144;-1.4009,-2.0847,.4099;.7706,-1.7618,-1.497;.9902,-2.0851,.241;-1.1546,.0154,.3127;.9411,-.041,-.2742;-2.4611,.5052,.6951;-2.377,1.4083,1.3132;-3.0696,.7339,-.196;-2.9752,-.2709,1.2814;2.3363,.2985,-.3931;2.7003,.0628,-1.4054;2.4564,1.371,-.2065;2.9401,-.2673,.3366;.093,2.2725,.697;-.9021,2.8452,.265;1.1076,2.7857,.2379;.1246,2.2744,2.3782;-.553,1.494,2.7632;-.3211,3.584,2.8585;.3744,4.418,2.9778;1.1476,2.0511,2.7196;-1.7289,3.8632,3.0213;-1.9676,5.1347,3.4122;-2.6353,3.0664,2.8403;-3.3231,5.4846,3.5853;-3.8884,5.365,2.6484;-3.8026,4.8591,4.354;-3.3352,6.5358,3.8976; chk=imidazolidine_p_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 0 1 0 1 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "imidazolidine_p_COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 686 A 686 1020 774 54 53 909.5924757973 32 32 32 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 -0.0228613875 0.000000 1.531904 0.000000 2.322492 2.325967 0.000000 1.104223 2.203584 2.987804 0.000000 1.100353 2.208753 3.139563 1.780996 0.000000 2.209471 1.100627 3.137968 2.396397 2.907928 0.000000 2.204650 1.104384 2.998282 3.035585 2.397125 1.781357 0.000000 1.456428 2.330025 1.336915 2.108725 2.116734 3.184216 3.002897 0.000000 2.328933 1.456988 1.340580 3.001697 3.182782 2.117807 2.108578 2.177087 0.000000 2.517214 3.723447 2.485604 2.822335 2.812989 4.515287 4.339038 1.446737 3.579512 0.000000 3.430972 4.415804 2.671774 3.844510 3.737637 5.277685 4.969101 2.106122 3.953580 1.097599 0.000000 2.903650 4.178147 3.068553 2.777551 3.331085 4.761063 4.961819 2.107627 4.085631 1.103000 1.792235 0.000000 2.710768 4.065668 3.284905 3.066483 2.554898 4.896172 4.483075 2.082041 4.220214 1.100190 1.782854 1.789202 0.000000 3.716167 2.510900 2.485455 4.335625 4.504661 2.813331 2.809923 3.572811 1.440847 4.923625 5.134121 5.427008 5.598246 0.000000 4.117149 2.802441 3.252148 4.517473 4.972723 2.657329 3.201367 4.220737 2.094092 5.589994 5.914490 5.933378 6.288226 1.101310 0.000000 4.384233 3.413642 2.603722 4.983522 5.215504 3.784383 3.780828 3.891907 2.072333 5.073900 5.066913 5.562634 5.866194 1.095206 1.791154 0.000000 4.130992 2.817233 3.136713 4.903543 4.706735 3.209692 2.667524 4.104550 2.102440 5.467928 5.659842 6.115761 5.990282 1.103207 1.789141 1.792450 0.000000 3.872885 3.893631 1.612984 4.444734 4.615107 4.641946 4.472276 2.607415 2.648561 3.105851 2.688387 3.628544 4.027871 3.180813 4.012632 2.686080 3.832303 0.000000 4.192811 4.547437 2.284319 4.523692 4.957268 5.208333 5.281067 2.841518 3.466799 2.844517 2.310665 3.060764 3.878320 4.172092 4.848665 3.698027 4.945262 1.226750 0.000000 4.640442 4.304509 2.346117 5.161269 5.481143 4.878744 4.872167 3.577367 2.877504 4.259674 3.898225 4.674028 5.205819 2.844973 3.556838 2.004532 3.562089 1.226240 2.010729 0.000000 4.599850 4.686116 2.649400 5.397164 5.020251 5.632452 4.931724 3.317507 3.614300 3.556445 2.853475 4.382010 4.158106 4.059072 5.083451 3.596459 4.307635 1.681469 2.417793 2.410164 0.000000 4.156698 4.487603 2.697595 5.010804 4.366284 5.522764 4.642545 2.924643 3.716810 2.982538 2.331715 3.958238 3.343316 4.442933 5.478132 4.229769 4.603556 2.300461 2.861585 3.286801 1.102802 0.000000 5.850465 6.070768 3.889109 6.539777 6.268646 6.981308 6.380395 4.462181 4.954569 4.328819 3.368738 5.000685 4.938803 5.331894 6.301477 4.691077 5.641639 2.561907 2.758534 3.089672 1.464391 2.104944 0.000000 6.729992 6.785046 4.614708 7.413151 7.213240 7.639979 7.082312 5.368769 5.547908 5.344187 4.404472 5.958700 6.006929 5.672911 6.602257 4.874278 5.959083 3.143913 3.385583 3.272482 2.239867 3.074980 1.092460 0.000000 4.990018 4.765491 3.054485 5.886287 5.379123 5.697342 4.824594 3.903572 3.658246 4.417118 3.848918 5.293411 4.945456 3.764802 4.835329 3.276869 3.777200 2.291715 3.294995 2.588480 1.101337 1.790032 2.127440 2.503278 0.000000 6.174569 6.718563 4.525196 6.738883 6.504154 7.635543 7.106710 4.740455 5.764716 4.150065 3.060043 4.684054 4.655218 6.394593 7.325053 5.843504 6.787351 3.354340 3.052368 4.117528 2.524512 2.657455 1.444418 2.175687 3.413005 0.000000 7.485195 8.012133 5.766812 7.996645 7.839296 8.897105 8.422034 6.039494 6.988452 5.390559 4.296416 5.796547 5.897120 7.509529 8.409711 6.843451 7.920041 4.450898 4.035080 5.005126 3.691601 3.959380 2.328589 2.487487 4.437634 1.351512 0.000000 5.610618 6.402634 4.364416 6.106881 5.827875 7.329580 6.814570 4.229669 5.669832 3.345428 2.268899 3.853326 3.699092 6.544703 7.450947 6.171160 6.961851 3.559124 3.112130 4.567355 2.908199 2.610377 2.371450 3.302126 3.918595 1.220318 2.247385 0.000000 8.148598 8.877711 6.684295 8.552916 8.430487 9.751821 9.332204 6.732429 7.975744 5.821626 4.761725 6.077179 6.209330 8.645970 9.517629 8.043810 9.103127 5.507241 4.883887 6.174201 4.863051 4.926877 3.626651 3.895925 5.703088 2.342808 1.410541 2.622246 0.000000 7.834316 8.664124 6.495102 8.105632 8.166759 9.469963 9.224961 6.445727 7.816054 5.428614 4.440949 5.496137 5.870764 8.582955 9.378575 8.022429 9.148540 5.405808 4.576872 6.117468 5.072362 5.110987 3.992707 4.379150 6.028916 2.656683 2.079855 2.625021 1.100830 0.000000 8.200732 9.018068 6.947459 8.650655 8.339081 9.949028 9.386671 6.841483 8.242224 5.843250 4.815229 6.185204 6.036779 9.001116 9.922854 8.493543 9.374631 5.936265 5.402633 6.734336 5.099710 4.941060 3.997891 4.419922 5.921147 2.658599 2.080835 2.620621 1.100921 1.781096 0.000000 9.184459 9.856761 7.618799 9.582181 9.498353 10.714856 10.315028 7.753891 8.885131 6.883916 5.821372 7.105635 7.301082 9.459391 10.317417 8.778486 9.916784 6.338135 5.721553 6.869894 5.695464 5.869138 4.344836 4.369472 6.449425 3.238999 2.017154 3.693879 1.096632 1.799317 1.799451 0.000000 C9H18BN2O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.91950000000003 AuxInfo=1/0/N:10,14,29,23,21,1,2,26,3,18,8,9,28,27/E:(1,2)(6,7)(11,12)/CRV:4.3,8.3,9.3,10.4,13.1/rA:32nCCC3HHHHNNCHHHCHHHB4HHCHC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;s18;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:3.0412,1.641,-.1622;3.846,.3413,-.2618;1.6451,-.1557,.3033;3.3529,2.2645,.6942;3.1072,2.2596,-1.0698;4.743,.3386,.3759;4.1664,.1211,-1.2954;1.6835,1.1545,.0403;2.8832,-.6563,.1861;.586,2.0888,.1661;-.38,1.5737,.0873;.6332,2.6203,1.1314;.6529,2.8286,-.6455;3.2571,-2.0466,.244;4.1105,-2.1829,.9265;2.4042,-2.6272,.6114;3.5451,-2.4161,-.7548;.2967,-.9627,.6673;-.3109,-.2706,1.4776;.5638,-2.0531,1.1605;-.5704,-1.1438,-.762;-.4615,-.2368,-1.3798;-1.9842,-1.342,-.4359;-2.3895,-2.3335,-.2211;-.1661,-2.0014,-1.3224;-2.85,-.2071,-.2152;-4.1045,-.5675,.1354;-2.526,.9641,-.3263;-5.0076,.4892,.3752;-4.6578,1.134,1.196;-5.1349,1.1174,-.5199;-5.9639,.0254,.6456; 1.5187439 0.3049343 0.2641893 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= 768 768 768 768 768 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -638.281533153855 -638.442929046669 -0.161395892814 -638.610133583799 -0.167204537129 -638.610367514490 -0.000233930692 -638.610412952142 -0.000045437651 -638.610420513259 -0.000007561117 -638.610421020809 -0.000000507550 -638.610421241103 -0.000000220294 -638.610421323504 -0.000000082401 -638.610421355242 -0.000000031738 -638.610421361198 -0.000000005956 -638.610421362143 -0.000000000945 -638.610421362333 -0.000000000190 -638.610421362375 -0.000000000042 -638.610421362 14 0.7560 6.351706411169e+02 -3.307211503646e+03 1.123860826757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571649074 LenY= 1571049224 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. 0.7560 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 C C C H H H H N N C H H H C H H H B H H C H C H H C O O C H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.00025 0.00030 0.01104 0.00002 0.00005 -0.00001 0.00016 -0.00044 0.00438 -0.00011 -0.00004 0.00008 0.00008 0.00005 0.00005 0.00000 0.00004 0.04969 0.00021 -0.00113 -0.01952 0.00819 0.04483 -0.01101 0.00633 -0.03431 0.00099 0.01689 -0.00207 0.00147 0.00148 -0.00000 0.27943 0.34073 12.40997 0.08027 0.21728 -0.06265 0.71658 -0.14112 1.41660 -0.12307 -0.15869 0.35840 0.36437 0.05134 0.22189 0.01321 0.16430 71.27858 0.93567 -5.06698 -21.94684 36.62096 50.39664 -49.22235 28.31012 -38.57246 -0.60254 -10.23638 -2.33148 6.58281 6.61146 -0.01944 0.09971 0.12158 4.42819 0.02864 0.07753 -0.02235 0.25569 -0.05036 0.50548 -0.04391 -0.05662 0.12788 0.13002 0.01832 0.07917 0.00472 0.05863 25.43397 0.33387 -1.80802 -7.83118 13.06727 17.98277 -17.56376 10.10175 -13.76361 -0.21500 -3.65260 -0.83193 2.34891 2.35913 -0.00693 0.09321 0.11366 4.13952 0.02678 0.07248 -0.02090 0.23902 -0.04707 0.47253 -0.04105 -0.05293 0.11955 0.12154 0.01712 0.07401 0.00441 0.05480 23.77598 0.31211 -1.69016 -7.32068 12.21544 16.81051 -16.41881 9.44324 -12.86639 -0.20099 -3.41449 -0.77770 2.19579 2.20535 -0.00648 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 0.000866 0.001474 0.000584 0.000591 0.000659 0.001066 0.001048 -0.000439 -0.002012 0.001402 0.001486 -0.000028 0.000084 0.001921 0.001116 0.001875 0.001428 0.010154 -0.001373 0.001713 0.000836 0.002230 -0.336088 -0.040300 0.005972 -0.011207 -0.068491 -0.210417 0.003027 0.001284 0.003048 0.003388 0.000061 -0.000317 -0.006527 0.000050 0.000009 -0.000513 -0.000563 -0.002212 -0.005466 0.001123 0.003125 0.001063 0.001298 -0.000782 -0.000485 -0.000423 -0.000593 -0.029318 -0.005141 -0.000965 -0.040182 0.002102 -0.438487 0.043051 -0.001472 0.005012 -0.103780 -0.292330 -0.001759 -0.000155 -0.000172 -0.001751 -0.000926 -0.001157 0.005944 -0.000641 -0.000668 -0.000554 -0.000485 0.002651 0.007478 -0.002525 -0.004611 -0.001034 -0.001382 -0.001138 -0.000631 -0.001452 -0.000835 0.019164 0.006514 -0.000748 0.039346 -0.004332 0.774575 -0.002751 -0.004500 0.006195 0.172271 0.502747 -0.001268 -0.001129 -0.002876 -0.001637 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 0.001242 0.001370 0.006366 0.000867 0.000891 0.000413 0.000410 0.002159 -0.001165 0.002679 0.004089 0.001498 0.001677 -0.000909 -0.000521 -0.001722 -0.000714 0.001539 0.002340 -0.003634 0.005072 0.007562 0.026736 0.036640 -0.008701 -0.014695 -0.004389 -0.003296 -0.002774 -0.002395 -0.003079 -0.001355 0.000028 -0.000514 -0.015358 0.000262 -0.000234 0.000177 -0.000422 0.000805 -0.004166 0.000029 0.000994 0.000778 -0.000068 0.000271 0.000365 0.000788 -0.000287 0.041155 0.004645 0.006298 0.037690 -0.007466 0.373110 0.008640 -0.006800 0.012787 0.076523 0.262982 -0.001367 -0.002701 0.000266 -0.001519 -0.000063 -0.000631 -0.011349 0.000171 -0.000214 0.000037 -0.000022 -0.001105 0.003998 0.000332 0.000952 0.001038 -0.000347 0.000175 -0.000119 -0.000260 0.000164 0.003762 0.007409 -0.004985 0.008693 -0.004882 0.087665 -0.015329 0.003308 -0.004866 0.012909 -0.014037 0.000827 0.002017 -0.000559 0.000391 -0.2812 0.3948 0.8747 -0.5167 0.7058 -0.4847 0.8087 0.5882 -0.0055 -0.001 -8.0E-4 0.0018 -0.129 -0.108 0.237 -0.046 -0.039 0.085 -0.043 -0.036 0.079 1 C 13 -0.1176 0.5634 0.8178 -0.5122 0.6711 -0.536 0.8508 0.4819 -0.2096 -0.0015 -9.0E-4 0.0024 -0.204 -0.115 0.319 -0.073 -0.041 0.114 -0.068 -0.038 0.106 2 C 13 0.4161 0.6225 0.6628 0.7054 -0.681 0.1967 -0.5738 -0.3857 0.7225 -0.0144 -0.0098 0.0242 -1.926 -1.321 3.247 -0.687 -0.471 1.159 -0.643 -0.441 1.083 3 C 13 -0.2229 0.0358 0.9742 -0.5627 0.8113 -0.1586 0.796 0.5836 0.1607 -7.0E-4 -6.0E-4 0.0013 -0.371 -0.312 0.683 -0.132 -0.111 0.244 -0.124 -0.104 0.228 4 H 1 -0.0688 0.3526 0.9332 -0.5858 0.743 -0.3239 0.8076 0.5689 -0.1554 -7.0E-4 -6.0E-4 0.0013 -0.391 -0.32 0.711 -0.139 -0.114 0.254 -0.13 -0.107 0.237 5 H 1 -0.2505 0.9573 0.1445 -0.0649 -0.1655 0.9841 0.9659 0.2372 0.1035 -6.0E-4 -6.0E-4 0.0012 -0.328 -0.305 0.633 -0.117 -0.109 0.226 -0.11 -0.102 0.211 6 H 1 -0.3101 0.8014 -0.5114 0.0762 0.5571 0.8269 0.9476 0.2175 -0.2338 -7.0E-4 -5.0E-4 0.0012 -0.377 -0.288 0.665 -0.135 -0.103 0.237 -0.126 -0.096 0.222 7 H 1 -0.5471 0.8121 0.203 0.826 0.563 -0.0261 0.1355 -0.1533 0.9788 -0.0039 0.001 0.0029 -0.152 0.039 0.113 -0.054 0.014 0.04 -0.051 0.013 0.038 8 N 14 -0.005 0.9616 -0.2745 0.9422 0.0965 0.3209 -0.3351 0.257 0.9064 -0.0066 -0.0035 0.0102 -0.255 -0.137 0.392 -0.091 -0.049 0.14 -0.085 -0.046 0.131 9 N 14 0.1019 -0.1618 0.9815 -0.6827 0.7063 0.1873 0.7236 0.6892 0.0385 -0.0026 -0.0014 0.004 -0.346 -0.185 0.531 -0.123 -0.066 0.189 -0.115 -0.062 0.177 10 C 13 -0.1196 -0.0574 0.9912 0.7665 -0.6399 0.0554 0.631 0.7663 0.1205 -0.0048 -0.0019 0.0066 -2.553 -0.99 3.544 -0.911 -0.353 1.264 -0.852 -0.33 1.182 11 H 1 -0.2693 -0.2218 0.9372 0.7954 -0.5999 0.0866 0.543 0.7687 0.338 -0.0015 -0.0011 0.0026 -0.802 -0.573 1.375 -0.286 -0.204 0.491 -0.268 -0.191 0.459 12 H 1 -0.2497 0.2685 0.9303 0.7831 -0.5091 0.3571 0.5695 0.8178 -0.0832 -0.0015 -0.001 0.0025 -0.781 -0.553 1.335 -0.279 -0.197 0.476 -0.261 -0.185 0.445 13 H 1 -0.2295 -0.5982 0.7678 0.1827 0.7483 0.6377 0.956 -0.2866 0.0624 -0.0014 -9.0E-4 0.0022 -0.182 -0.115 0.297 -0.065 -0.041 0.106 -0.061 -0.038 0.099 14 C 13 -0.1398 0.1922 0.9714 0.309 0.9405 -0.1416 0.9408 -0.2803 0.1908 -7.0E-4 -6.0E-4 0.0013 -0.377 -0.341 0.718 -0.135 -0.122 0.256 -0.126 -0.114 0.239 15 H 1 -0.3342 -0.2745 0.9016 0.3631 0.8453 0.392 0.8697 -0.4584 0.1828 -0.0017 -0.0013 0.0029 -0.888 -0.685 1.573 -0.317 -0.244 0.561 -0.296 -0.228 0.525 16 H 1 -0.07 -0.5618 0.8243 0.3214 0.7696 0.5518 0.9444 -0.3035 -0.1267 -9.0E-4 -8.0E-4 0.0017 -0.493 -0.412 0.905 -0.176 -0.147 0.323 -0.164 -0.138 0.302 17 H 1 0.2563 0.9237 -0.2849 0.7003 -0.3806 -0.604 0.6663 0.0447 0.7443 -0.0301 -0.0262 0.0562 -5.145 -4.482 9.628 -1.836 -1.599 3.435 -1.716 -1.495 3.211 18 B 11 -0.0128 0.901 -0.4337 0.933 -0.1453 -0.3293 0.3597 0.4088 0.8387 -0.0087 -0.0034 0.0121 -4.664 -1.801 6.465 -1.664 -0.643 2.307 -1.556 -0.601 2.157 19 H 1 -0.4114 0.4355 0.8006 0.6407 0.763 -0.0857 0.6482 -0.4777 0.593 -0.0067 -0.0035 0.0102 -3.573 -1.844 5.417 -1.275 -0.658 1.933 -1.192 -0.615 1.807 20 H 1 -0.041 0.9953 -0.0883 0.8536 -0.0111 -0.5209 0.5194 0.0967 0.849 -0.0412 -0.0222 0.0634 -5.524 -2.983 8.507 -1.971 -1.064 3.035 -1.842 -0.995 2.838 21 C 13 0.5499 -0.0072 0.8352 -0.5022 0.7961 0.3376 0.6673 0.6051 -0.4342 -0.0092 -0.0047 0.0139 -4.912 -2.528 7.44 -1.753 -0.902 2.655 -1.639 -0.843 2.482 22 H 1 0.9566 -0.004 -0.2912 -0.0161 0.9976 -0.0668 0.2908 0.0686 0.9543 -0.4498 -0.4448 0.8946 -60.357 -59.686 120.044 -21.537 -21.298 42.835 -20.133 -19.909 40.042 23 C 13 0.8987 -0.3646 -0.2439 0.2934 0.0863 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON01 GRUFOR 2025-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-638.6104214 S2=0.756026 S2-1=0. 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