Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 10-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 80 81 403 (5D, 7F) def2SVP 120 120 C1[X(C16H21BNO2S)] C1[X(C16H21BNO2S)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 281.05269999999985 0 2 AuxInfo=1/0/N:22,26,11,39,35,37,30,31,6,4,20,19,21,25,8,16,1,17,10,9,18/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.4,19.1/rA:42nB4HHCHC3HC3OO1CHHHHC3NSC3CC3CHHC3CHHHC3C3HHHC3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s8;s9;s11;s11;s11;s4;s1;s16;s16;s17;s17;s18s19;s19;s20;s20;s20;s21;s22;s22;s22;s25;s25;s26;s26;s26;s30;s30;s31;s31;s35s37;s35;s37;s39;/rC:-.2727,.9689,.2125;-1.2241,1.7268,.148;.3071,1.0635,1.2856;.7134,1.1658,-1.0974;.0902,1.0802,-2.0053;1.3257,2.5001,-1.0267;.758,3.3911,-1.3058;2.6264,2.78,-.4613;3.3015,1.6596,-.1021;3.1048,3.8895,-.3201;4.5853,1.8625,.4396;4.5375,2.4324,1.3808;5.003,.8654,.6263;5.2323,2.4156,-.2583;1.5002,.3985,-1.13;-.8946,-.5575,.1369;-2.1749,-.0678,.3375;-.232,-.9841,1.6939;-2.6197,-.058,1.6533;-3.0262,.3118,-.7738;-1.6927,-.519,2.5358;-3.9947,.4406,1.9651;-2.3662,.517,-1.6275;-3.5363,1.256,-.5335;-4.045,-.7444,-1.1527;-1.7756,-.651,4.022;-4.0991,1.5079,1.7145;-4.7564,-.1141,1.3966;-4.2154,.3261,3.0323;-3.775,-2.1052,-.9802;-5.2703,-.3611,-1.7061;-1.5993,-1.6908,4.3391;-1.0224,-.0214,4.5214;-2.7633,-.3504,4.395;-4.7141,-3.0631,-1.359;-2.8219,-2.417,-.5464;-6.208,-1.3185,-2.0889;-5.4962,.7011,-1.8377;-5.9318,-2.6739,-1.9154;-4.4901,-4.1228,-1.2192;-7.1612,-1.0034,-2.5192;-6.6663,-3.4261,-2.2109; /usr/local/CompChem/Gaussian/g16/g16 Output=37_COOMe_p.log chk=37_COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 11 1 1 12 1 12 1 12 16 16 12 1 1 1 1 12 14 32 12 12 12 12 1 1 12 12 1 1 1 12 12 1 1 1 12 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 1 0 1 0 0 0 0 1 1 1 1 0 2 0 0 0 0 0 1 1 0 0 1 1 1 0 0 1 1 1 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 4 4 6 6 8 8 9 11 11 11 16 16 17 17 18 19 19 20 20 20 21 22 22 22 25 25 26 26 26 30 30 31 31 35 35 37 37 39 2 3 4 16 5 6 15 7 8 9 10 11 12 13 14 17 18 19 20 21 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 39 41 42 1.218 1.2234 1.6514 1.65 1.1046 1.4698 1.0995 1.0927 1.4456 1.3565 1.2164 1.408 1.1013 1.097 1.1008 1.3854 1.745 1.389 1.4505 1.749 1.3603 1.4955 1.0983 1.0998 1.5156 1.4944 1.1014 1.1004 1.0958 1.398 1.3981 1.1013 1.1015 1.0978 1.3938 1.0926 1.3937 1.0939 1.3943 1.0921 1.3941 1.0922 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 5 5 6 4 4 7 6 6 9 8 9 9 9 12 12 13 1 1 17 16 16 19 16 17 17 21 17 17 17 23 23 24 18 18 19 19 19 19 27 27 28 20 20 30 21 21 21 32 32 33 25 25 35 25 25 37 30 30 39 31 31 39 35 35 37 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 8 8 8 9 11 11 11 11 11 11 16 16 16 17 17 17 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 25 25 25 26 26 26 26 26 26 30 30 30 31 31 31 35 35 35 37 37 37 39 39 39 3 4 16 4 16 16 5 6 15 6 15 15 7 8 8 9 10 10 11 12 13 14 13 14 14 17 18 18 19 20 20 21 21 22 22 23 24 25 24 25 25 19 26 26 27 28 29 28 29 29 30 31 31 32 33 34 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 111.6273 110.4984 106.1904 113.799 106.8813 107.3953 107.8125 108.596 111.572 110.1738 108.9824 109.6833 120.7642 124.7102 114.1698 113.0449 125.1619 121.7887 115.8926 111.3351 106.3606 111.3673 109.9617 107.8959 109.9268 90.8341 92.4155 107.945 115.8245 121.5995 122.4122 92.7152 113.1983 119.6221 127.1776 106.9594 109.2372 113.8082 106.7504 109.8632 109.9481 110.3031 120.1058 129.5895 111.267 111.1406 110.6943 107.779 107.6899 108.1239 121.1817 119.7997 119.0098 111.1594 111.2542 111.3258 107.4328 107.743 107.7409 120.3529 119.6766 119.9704 120.6642 119.6606 119.675 120.3364 119.5978 120.0656 120.0283 119.8123 120.1583 119.6072 120.2092 120.1833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2 2 2 3 3 3 16 16 16 2 2 3 3 4 4 1 1 5 5 15 15 4 4 7 7 6 10 8 8 8 1 1 18 18 1 17 16 16 20 20 16 16 16 19 19 19 16 16 17 17 22 22 17 17 17 21 21 21 17 17 23 23 24 24 18 18 18 19 19 19 20 20 31 31 20 20 30 30 25 25 36 36 25 25 38 38 30 30 40 40 31 31 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 8 8 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 35 35 35 35 37 37 37 37 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 6 6 6 6 6 6 8 8 8 8 9 9 11 11 11 17 17 17 17 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 30 30 30 30 31 31 31 31 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 5 6 15 5 6 15 5 6 15 17 18 17 18 17 18 7 8 7 8 7 8 9 10 9 10 11 11 12 13 14 19 20 19 20 21 21 21 22 21 22 23 24 25 23 24 25 19 26 18 26 18 26 27 28 29 27 28 29 30 31 30 31 30 31 32 33 34 32 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 -52.4778 66.8821 -172.1094 -178.9856 -59.6257 61.3827 62.9307 -177.7094 -56.7009 -12.3077 -120.3081 106.9791 -1.0213 -130.5422 121.4573 -77.6981 95.0455 40.172 -147.0844 160.1371 -27.1192 5.7687 -174.9912 178.9364 -1.8235 179.1689 -0.1003 62.9147 -177.3073 -57.5534 -94.1014 90.4445 -1.2916 -176.7456 92.5628 0.9023 1.0918 -179.3865 176.5053 -3.973 -22.1357 -137.3209 99.3858 162.712 47.5269 -75.7665 -0.3461 -179.9375 -0.3265 179.2149 -179.8046 -0.2633 -63.7964 56.3233 176.4949 115.6518 -124.2285 -4.0568 -30.9081 150.1845 88.9856 -89.9217 -153.8133 27.2793 -58.0237 61.662 -178.1501 122.4735 -117.8408 2.3471 -178.7333 1.2364 0.1825 -179.8477 178.5461 -1.6023 -0.385 179.4666 0.0828 179.9644 -179.8869 -0.0052 0.3219 179.9568 -179.5297 0.1051 -0.1491 -179.964 179.9698 0.1549 -0.0519 179.7631 -179.6855 0.1295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 424 A 403 A 684 424 1739.8787030666 42 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 18 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00302 0.00439 0.00652 0.00838 0.01058 0.01144 0.01304 0.01317 0.01452 0.01481 0.01524 0.01582 0.01967 0.02129 0.02140 0.02154 0.02160 0.02164 0.02167 0.02169 0.02170 0.02208 0.02266 0.03567 0.04105 0.04450 0.04658 0.05082 0.05540 0.05985 0.06552 0.06719 0.07220 0.07233 0.07255 0.07296 0.07763 0.09128 0.10189 0.10266 0.10585 0.12015 0.12400 0.14380 0.15788 0.15907 0.15982 0.15995 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16023 0.16024 0.16031 0.16060 0.16298 0.17492 0.18998 0.21480 0.21864 0.22007 0.22010 0.22048 0.22775 0.23034 0.23395 0.23626 0.24249 0.24795 0.24988 0.25004 0.25014 0.25405 0.25779 0.27689 0.28534 0.30057 0.31326 0.31843 0.32964 0.33025 0.33396 0.33524 0.33533 0.33546 0.33557 0.33597 0.33664 0.33757 0.33788 0.33941 0.34011 0.34127 0.34242 0.34368 0.34502 0.34556 0.34567 0.34575 0.34824 0.35089 0.35771 0.38823 0.39370 0.42139 0.42287 0.44306 0.46102 0.46298 0.46599 0.46679 0.48112 0.50302 0.53626 0.59149 0.96966 -2.52419487e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.33067 2.31674 3.16279 3.04178 2.08438 2.77482 2.08199 2.06489 2.73226 2.56203 2.29854 2.66294 2.08025 2.07301 2.08069 2.52873 3.21608 2.65085 2.75974 3.29327 2.56909 2.82319 2.07745 2.07751 2.86009 2.82553 2.08045 2.07817 2.07084 2.64126 2.64201 2.07921 2.07968 2.07384 2.63371 2.06384 2.63289 2.06659 2.63379 2.06337 2.63469 2.06363 2.06339 1.93858 1.93716 1.87979 1.93754 1.86085 1.90717 1.92073 1.89721 1.90767 1.92004 1.89646 1.92177 2.10453 2.17830 1.99270 1.97382 2.18272 2.12659 2.02072 1.94179 1.85872 1.94376 1.91761 1.88359 1.91864 2.25768 2.12453 1.90076 2.03438 2.11574 2.13248 1.62928 1.95059 2.09652 2.23592 1.84973 1.89672 1.97795 1.87245 1.93671 1.92582 1.90973 2.11299 2.26037 1.94038 1.94379 1.92692 1.88226 1.87895 1.88928 2.12308 2.08209 2.07779 1.93937 1.94096 1.93883 1.87914 1.88072 1.88215 2.10084 2.09560 2.08673 2.10482 2.08951 2.08885 2.09947 2.08677 2.09693 2.09548 2.09035 2.09735 2.08794 2.09775 2.09750 -0.85628 1.24751 -2.93764 -3.02137 -0.91759 1.18045 1.21428 -2.96512 -0.86708 0.82455 -2.34249 2.90647 -0.26057 -1.28140 1.83475 -1.42965 1.57143 0.67456 -2.60755 2.76426 -0.51785 0.09978 -3.05191 3.10882 -0.04287 -3.12161 0.02972 1.04515 3.13444 -1.05708 3.12585 0.02022 0.00713 -3.09850 -3.12303 -0.00223 -0.00974 3.11378 3.09552 -0.06415 -0.24588 -2.25344 1.88215 2.93372 0.92616 -1.22143 -0.00303 -3.13135 0.00730 3.13415 -3.11442 0.01243 -1.07129 1.02830 3.12770 2.04896 -2.13463 -0.03523 -0.51465 2.64999 1.56406 -1.55450 -2.64611 0.51852 -1.01093 1.08213 -3.10456 2.14689 -2.04324 0.05327 -3.11616 0.01856 0.00245 3.13716 3.11189 -0.02918 -0.00727 3.13485 0.00237 3.13819 -3.13238 0.00344 0.00727 -3.13902 -3.13484 0.00206 -0.00242 3.13991 -3.13821 0.00413 -0.00237 3.13848 -3.13925 0.00160 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00000 0.00002 -0.00008 -0.00002 0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00004 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00008 -0.00006 -0.00004 -0.00012 -0.00010 -0.00007 -0.00009 -0.00007 -0.00005 -0.00014 -0.00020 -0.00008 -0.00014 -0.00012 -0.00018 0.00020 0.00017 0.00020 0.00017 0.00016 0.00013 -0.00006 -0.00006 -0.00008 -0.00008 0.00002 0.00002 -0.00060 -0.00057 -0.00060 -0.00006 0.00009 -0.00000 0.00014 0.00007 0.00002 -0.00002 -0.00004 -0.00017 -0.00019 -0.00001 0.00001 0.00002 0.00014 0.00016 0.00017 -0.00003 -0.00006 0.00003 0.00007 0.00006 0.00009 0.00046 0.00047 0.00049 0.00043 0.00044 0.00047 -0.00022 -0.00028 -0.00024 -0.00030 -0.00024 -0.00030 0.00030 0.00030 0.00034 0.00027 0.00027 0.00030 -0.00004 -0.00003 0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 2.33066 2.31672 3.16279 3.04178 2.08438 2.77483 2.08200 2.06489 2.73226 2.56202 2.29854 2.66295 2.08024 2.07301 2.08069 2.52873 3.21608 2.65088 2.75974 3.29327 2.56909 2.82319 2.07746 2.07751 2.86008 2.82553 2.08045 2.07817 2.07084 2.64126 2.64201 2.07921 2.07968 2.07383 2.63371 2.06383 2.63289 2.06659 2.63379 2.06337 2.63469 2.06363 2.06339 1.93861 1.93717 1.87982 1.93754 1.86087 1.90709 1.92070 1.89725 1.90769 1.92004 1.89643 1.92176 2.10453 2.17830 1.99271 1.97383 2.18271 2.12659 2.02072 1.94179 1.85872 1.94375 1.91763 1.88360 1.91863 2.25770 2.12450 1.90076 2.03438 2.11574 2.13248 1.62928 1.95058 2.09652 2.23592 1.84970 1.89675 1.97793 1.87243 1.93676 1.92580 1.90973 2.11301 2.26035 1.94036 1.94381 1.92692 1.88227 1.87893 1.88929 2.12307 2.08209 2.07779 1.93934 1.94099 1.93881 1.87914 1.88071 1.88217 2.10084 2.09561 2.08672 2.10482 2.08951 2.08886 2.09947 2.08676 2.09694 2.09548 2.09035 2.09735 2.08794 2.09775 2.09749 -0.85636 1.24744 -2.93768 -3.02149 -0.91769 1.18038 1.21419 -2.96520 -0.86713 0.82441 -2.34269 2.90639 -0.26071 -1.28152 1.83457 -1.42945 1.57160 0.67476 -2.60738 2.76442 -0.51772 0.09972 -3.05196 3.10873 -0.04295 -3.12158 0.02973 1.04455 3.13387 -1.05768 3.12579 0.02030 0.00712 -3.09836 -3.12296 -0.00221 -0.00976 3.11373 3.09535 -0.06434 -0.24588 -2.25343 1.88217 2.93387 0.92632 -1.22126 -0.00306 -3.13141 0.00734 3.13422 -3.11436 0.01252 -1.07084 1.02877 3.12819 2.04939 -2.13419 -0.03477 -0.51487 2.64970 1.56381 -1.55480 -2.64635 0.51822 -1.01063 1.08243 -3.10422 2.14716 -2.04297 0.05357 -3.11620 0.01853 0.00247 3.13719 3.11191 -0.02916 -0.00730 3.13481 0.00238 3.13821 -3.13238 0.00344 0.00729 -3.13900 -3.13482 0.00207 -0.00244 3.13991 -3.13823 0.00411 -0.00236 3.13847 -3.13923 0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001324 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.250531e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 4 4 6 6 8 8 9 11 11 11 16 16 17 17 18 19 19 20 20 20 21 22 22 22 25 25 26 26 26 30 30 31 31 35 35 37 37 39 2 3 4 16 5 6 15 7 8 9 10 11 12 13 14 17 18 19 20 21 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 39 41 42 1.2333 1.226 1.6737 1.6096 1.103 1.4684 1.1017 1.0927 1.4458 1.3558 1.2163 1.4092 1.1008 1.097 1.1011 1.3381 1.7019 1.4028 1.4604 1.7427 1.3595 1.494 1.0993 1.0994 1.5135 1.4952 1.1009 1.0997 1.0958 1.3977 1.3981 1.1003 1.1005 1.0974 1.3937 1.0921 1.3933 1.0936 1.3937 1.0919 1.3942 1.092 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 5 5 6 4 4 7 6 6 9 8 9 9 9 12 12 13 1 1 17 16 16 19 16 17 17 21 17 17 17 23 23 24 18 18 19 19 19 19 27 27 28 20 20 30 21 21 21 32 32 33 25 25 35 25 25 37 30 30 39 31 31 39 35 35 37 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 8 8 8 9 11 11 11 11 11 11 16 16 16 17 17 17 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 25 25 25 26 26 26 26 26 26 30 30 30 31 31 31 35 35 35 37 37 37 39 39 39 3 4 16 4 16 16 5 6 15 6 15 15 7 8 8 9 10 10 11 12 13 14 13 14 14 17 18 18 19 20 20 21 21 22 22 23 24 25 24 25 25 19 26 26 27 28 29 28 29 29 30 31 31 32 33 34 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 111.0727 110.991 107.7042 111.0131 106.619 109.2726 110.0495 108.7021 109.3015 110.01 108.6589 110.1093 120.5809 124.8073 114.1735 113.0918 125.0608 121.8448 115.7788 111.2562 106.4968 111.3691 109.871 107.922 109.9302 129.3554 121.7264 108.9053 116.5615 121.2228 122.1821 93.3508 111.7604 120.1215 128.1086 105.982 108.6738 113.3281 107.2834 110.9655 110.3413 109.4196 121.0652 129.5099 111.1758 111.3711 110.4045 107.8454 107.6559 108.248 121.6435 119.295 119.0486 111.1177 111.2086 111.0866 107.6669 107.7574 107.8395 120.3695 120.0688 119.5606 120.5973 119.7203 119.6824 120.2908 119.5629 120.1454 120.0622 119.7681 120.1692 119.6302 120.192 120.1779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2 2 2 3 3 3 16 16 16 2 2 3 3 4 4 1 1 5 5 15 15 4 4 7 7 6 10 8 8 8 1 1 18 18 1 17 16 16 20 20 16 16 16 19 19 19 16 16 17 17 22 22 17 17 17 21 21 21 17 17 23 23 24 24 18 18 18 19 19 19 20 20 31 31 20 20 30 30 25 25 36 36 25 25 38 38 30 30 40 40 31 31 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 8 8 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 35 35 35 35 37 37 37 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 6 6 6 6 6 6 8 8 8 8 9 9 11 11 11 17 17 17 17 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 30 30 30 30 31 31 31 31 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 5 6 15 5 6 15 5 6 15 17 18 17 18 17 18 7 8 7 8 7 8 9 10 9 10 11 11 12 13 14 19 20 19 20 21 21 21 22 21 22 23 24 25 23 24 25 19 26 18 26 18 26 27 28 29 27 28 29 30 31 30 31 30 31 32 33 34 32 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 -49.0611 71.4768 -168.3143 -173.1119 -52.574 67.6349 69.5731 -169.8891 -49.6802 47.2431 -134.2147 166.5285 -14.9293 -73.419 105.1232 -81.9126 90.036 38.6497 -149.4017 158.3804 -29.6709 5.7171 -174.8613 178.1222 -2.4563 -178.8548 1.7026 59.8824 179.5903 -60.5663 179.0978 1.1583 0.4084 -177.5311 -178.9364 -0.1279 -0.558 178.4062 177.36 -3.6757 -14.0876 -129.1125 107.8393 168.09 53.0651 -69.983 -0.1737 -179.4129 0.4183 179.5736 -178.4432 0.7122 -61.3806 58.9174 179.2039 117.3969 -122.3052 -2.0187 -29.487 151.8331 89.6138 -89.066 -151.6109 29.7093 -57.922 62.0013 -177.8781 123.008 -117.0688 3.0519 -178.5429 1.0631 0.1401 179.7461 178.298 -1.6721 -0.4163 179.6135 0.1361 179.8052 -179.4719 0.1972 0.4167 -179.8524 -179.6131 0.1177 -0.1389 179.9037 -179.8061 0.2365 -0.1357 179.8216 -179.8655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0323184219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.05269999999985 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4.463477 4.856257 3.531294 6.408339 7.520468 1.776708 0.000000 6.225085 6.798130 6.561898 6.977262 7.066412 8.365500 9.097212 9.011202 8.348071 10.184771 9.230226 9.646147 8.776025 10.125531 6.613774 4.629434 4.111066 3.756597 2.755632 5.236110 2.149578 2.852963 6.112804 5.303050 5.647465 1.097427 3.575636 3.592393 2.123715 5.586475 6.574600 1.775238 1.776364 0.000000 5.410087 5.849481 6.441573 4.534260 3.759908 5.675340 6.102543 6.695087 6.588224 7.763696 7.812789 8.650867 7.831815 8.117581 4.288018 4.913032 4.274282 5.846653 4.637382 3.820026 5.477410 4.669696 4.311119 4.551415 2.421908 6.472797 5.304192 3.781016 5.359067 1.393701 2.781232 6.546136 7.478516 6.463838 0.000000 3.549037 4.243860 4.465639 2.968951 2.587358 4.348977 5.006659 5.281702 5.000134 6.460554 6.245391 6.978089 6.205780 6.774192 2.593913 2.904912 2.589755 3.748032 3.119452 2.760435 3.704460 3.793682 3.193001 3.746382 2.162395 4.876781 4.527112 3.358921 4.531995 1.092134 3.403170 4.956847 5.788435 5.164828 2.153371 0.000000 6.301900 6.275517 7.496148 5.726211 4.716544 6.778145 6.864032 8.057168 8.257178 9.032021 9.597712 10.307820 9.775712 9.925136 5.899375 5.846186 4.872749 7.083185 5.290361 3.801995 6.491937 4.832519 4.286373 4.025369 2.424631 7.547012 5.004907 3.870601 5.644262 2.786025 1.393265 7.921028 8.454319 7.339032 2.409932 3.878104 0.000000 5.592657 5.221438 6.799175 5.544038 4.609927 6.601563 6.546841 7.997152 8.330329 8.944442 9.730288 10.245706 9.989212 10.215324 6.009876 5.131509 4.051265 6.521363 4.602462 2.706460 5.939302 4.121670 3.131198 2.427570 2.160234 7.105823 3.847548 3.515826 5.092723 3.402140 1.093593 7.740870 7.814318 6.930322 3.874807 4.309443 2.155492 0.000000 6.370612 6.593806 7.489605 5.542204 4.611300 6.591877 6.833435 7.723184 7.774316 8.723707 9.035160 9.850908 9.129559 9.289442 5.477947 5.913476 5.096920 6.982338 5.446307 4.316346 6.466370 5.160363 4.806568 4.805522 2.803330 7.444859 5.602549 4.148835 5.864879 2.417526 2.414786 7.626467 8.437802 7.291281 1.393743 3.403381 1.394216 3.403740 0.000000 5.836443 6.445046 6.745824 4.802649 4.185517 5.862824 6.405297 6.692472 6.436837 7.750196 7.543254 8.466014 7.472727 7.771917 4.331771 5.374489 4.916447 6.097971 5.193819 4.693866 5.820863 5.343895 5.142664 5.503282 3.407552 6.696059 6.106111 4.499663 5.907309 2.153192 3.873100 6.588092 7.735089 6.737399 1.091888 2.471216 3.401913 4.966682 2.159452 0.000000 7.263099 7.127034 8.473472 6.704700 5.660294 7.678772 7.663362 8.986322 9.260536 9.909755 10.606197 11.308001 10.819198 10.897214 6.937439 6.843443 5.826656 8.108869 6.208201 4.667660 7.454047 5.593892 5.106676 4.713408 3.411064 8.468596 5.633734 4.630790 6.361066 3.878037 2.155114 8.883521 9.358369 8.181521 3.402128 4.970126 1.092028 2.476987 2.160248 4.307747 0.000000 7.368930 7.622787 8.462601 6.421644 5.502310 7.382305 7.613276 8.445014 8.479901 9.402094 9.682045 10.554238 9.757532 9.843822 6.288909 6.945801 6.159881 7.950997 6.445016 5.408192 7.414527 6.095415 5.875995 5.876191 3.895227 8.305924 6.563260 5.043691 6.709058 3.407472 3.405369 8.410718 9.332160 8.105536 2.159954 4.303771 2.160230 4.305525 1.091897 2.491202 2.491902 0.000000 C16H21BNO2S(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.05269999999985 AuxInfo=1/0/N:22,26,11,39,35,37,30,31,6,4,20,19,21,25,8,16,1,17,10,9,18/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.4,19.1/rA:42nB4HHCHC3HC3OO1CHHHHC3NSC3CC3CHHC3CHHHC3C3HHHC3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s8;s9;s11;s11;s11;s4;s1;s16;s16;s17;s17;s18s19;s19;s20;s20;s20;s21;s22;s22;s22;s25;s25;s26;s26;s26;s30;s30;s31;s31;s35s37;s35;s37;s39;/rC:-1.3577,.4668,1.3788;-1.0944,.1176,2.532;-2.2804,1.2739,1.3624;-1.7016,-.8577,.4151;-.9206,-1.627,.5369;-3.0076,-1.4006,.8097;-3.0948,-2.07,1.6689;-4.275,-.9952,.244;-4.1426,-.1337,-.7944;-5.3648,-1.3758,.6272;-5.3454,.3183,-1.3729;-5.9691,.8466,-.6356;-5.0637,1.0033,-2.1821;-5.9351,-.5187,-1.7779;-1.7253,-.5435,-.6407;-.0678,1.2302,.792;1.2206,.8707,.8286;-.2057,2.7026,-.0503;2.1319,1.7386,.2089;1.6386,-.3859,1.4442;1.5089,2.8141,-.3418;3.594,1.4326,.2335;.776,-.7392,2.0269;2.4499,-.1765,2.156;2.077,-1.4291,.439;2.0918,3.9751,-1.082;3.9767,1.4027,1.2653;3.8079,.4603,-.2337;4.1548,2.2037,-.3067;1.546,-1.4709,-.8532;3.0162,-2.3927,.8185;1.6485,4.069,-2.0846;1.9108,4.9197,-.5471;3.1763,3.8608,-1.2049;1.9464,-2.4617,-1.7478;.8081,-.7289,-1.1659;3.4125,-3.3867,-.0737;3.4435,-2.3665,1.8248;2.8789,-3.4227,-1.3613;1.5207,-2.4839,-2.7531;4.1453,-4.134,.2378;3.1903,-4.1992,-2.063; 0.3278804 0.1824216 0.1333525 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= 417 417 417 417 417 MxSgAt= 42 MxSgA2= 42. 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= 421 421 421 421 421 MxSgAt= 42 MxSgA2= 42. 1 0.7689 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 B H H C H C H C O O C H H H H C N S C C C C H H C C H H H C C H H H C H C H C H H H 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 13 14 33 13 13 13 13 1 1 13 13 1 1 1 13 13 1 1 1 13 1 13 1 13 1 1 1 0.08297 -0.00063 -0.00039 -0.02546 0.00911 0.13697 -0.01079 -0.04804 -0.00035 0.06364 -0.00193 0.00095 0.00001 0.00095 0.00419 0.08089 -0.00990 -0.00613 0.00113 0.00216 0.00155 -0.00006 0.00000 -0.00026 -0.00040 -0.00015 -0.00001 0.00009 0.00001 0.00002 0.00016 0.00015 -0.00007 0.00002 0.00008 0.00004 0.00002 -0.00000 -0.00004 -0.00001 0.00000 0.00000 119.00896 -2.81243 -1.76556 -28.62258 40.72946 153.98033 -48.22031 -54.01055 0.21073 -38.57675 -2.16635 4.25013 0.05150 4.24680 18.73368 90.93514 -3.19884 -2.10705 1.26999 2.42745 1.74126 -0.06333 0.00596 -1.14393 -0.44733 -0.16907 -0.05231 0.39470 0.04145 0.02340 0.18348 0.65978 -0.33401 0.07364 0.08839 0.16886 0.02015 -0.00384 -0.04653 -0.02267 0.00762 0.00870 42.46536 -1.00354 -0.62999 -10.21325 14.53328 54.94401 -17.20621 -19.27231 0.07519 -13.76514 -0.77301 1.51655 0.01838 1.51537 6.68464 32.44792 -1.14143 -0.75185 0.45317 0.86617 0.62133 -0.02260 0.00213 -0.40818 -0.15962 -0.06033 -0.01867 0.14084 0.01479 0.00835 0.06547 0.23543 -0.11918 0.02628 0.03154 0.06025 0.00719 -0.00137 -0.01660 -0.00809 0.00272 0.00311 39.69712 -0.93813 -0.58893 -9.54746 13.58588 51.36231 -16.08456 -18.01598 0.07029 -12.86782 -0.72262 1.41769 0.01718 1.41658 6.24888 30.33270 -1.06702 -0.70283 0.42362 0.80971 0.58082 -0.02113 0.00199 -0.38157 -0.14921 -0.05640 -0.01745 0.13166 0.01383 0.00781 0.06120 0.22008 -0.11141 0.02457 0.02948 0.05632 0.00672 -0.00128 -0.01552 -0.00756 0.00254 0.00290 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 -0.008676 0.005243 -0.005007 -0.008302 0.009797 -0.352525 -0.046967 0.026448 -0.034076 -0.288299 0.000019 0.000630 0.000052 0.002126 -0.003914 -0.045493 -0.042578 0.028422 -0.001861 0.002705 -0.008022 0.000506 0.002883 0.001518 0.001157 -0.000301 0.000499 0.000611 0.000229 0.001579 0.000881 -0.000146 -0.000256 -0.000042 0.000620 0.002058 0.000515 0.000675 0.000437 0.000452 0.000361 0.000315 0.011433 -0.004818 0.010282 0.024216 -0.005214 0.529207 0.008946 -0.018046 0.058968 0.434071 -0.000269 0.000656 -0.000644 -0.002410 -0.005749 -0.002958 0.005207 -0.025136 -0.001632 -0.001769 -0.002013 -0.000219 -0.001458 -0.001190 -0.000594 0.000806 -0.000304 -0.000298 0.000005 -0.001029 -0.000490 0.000586 0.000826 0.000413 -0.000285 -0.001042 -0.000228 -0.000393 -0.000195 -0.000269 -0.000178 -0.000160 -0.002757 -0.000426 -0.005275 -0.015914 -0.004583 -0.176682 0.038021 -0.008403 -0.024892 -0.145773 0.000250 -0.001286 0.000591 0.000284 0.009664 0.048451 0.037371 -0.003286 0.003493 -0.000936 0.010035 -0.000287 -0.001424 -0.000329 -0.000563 -0.000504 -0.000195 -0.000313 -0.000234 -0.000550 -0.000392 -0.000440 -0.000570 -0.000371 -0.000336 -0.001017 -0.000287 -0.000283 -0.000242 -0.000182 -0.000184 -0.000155 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 0.016761 0.004977 0.004666 0.029437 -0.005958 0.253636 -0.000211 -0.007901 0.029785 0.222036 -0.001472 -0.003133 -0.001374 -0.000992 0.001320 -0.036050 -0.012994 -0.069116 -0.001134 0.000162 -0.002970 0.000621 -0.000574 0.000345 -0.000122 0.000574 0.000623 0.000438 0.000550 0.000227 -0.000111 0.000416 0.000521 0.000493 -0.000022 0.000429 0.000007 -0.000117 -0.000072 0.000083 -0.000066 -0.000009 0.016013 0.005173 -0.001845 0.002092 -0.005827 0.131050 0.023243 -0.004171 0.023059 0.113188 0.002861 0.001205 0.001862 0.003074 -0.005529 -0.018939 0.010004 0.011756 -0.002115 0.001538 -0.002155 0.000434 0.000625 0.000995 0.000291 -0.000037 0.000580 0.000328 0.000270 0.000014 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0.0991 0.7296 0.4505 0.8395 0.3038 -0.0331 -0.0149 0.048 -4.442 -1.995 6.437 -1.585 -0.712 2.297 -1.482 -0.665 2.147 4 C 13 0.4213 0.7445 0.5179 0.0708 -0.5963 0.7996 0.9041 -0.3002 -0.3039 -0.0079 -0.0058 0.0137 -4.212 -3.116 7.328 -1.503 -1.112 2.615 -1.405 -1.039 2.444 5 H 1 0.8413 0.0463 -0.5385 0.4877 -0.4945 0.7195 0.233 0.8679 0.4386 -0.4225 -0.4164 0.8388 -56.691 -55.873 112.564 -20.229 -19.937 40.166 -18.91 -18.637 37.547 6 C 13 0.9541 -0.1161 -0.2761 0.2307 0.8729 0.43 0.1911 -0.4739 0.8596 -0.0537 -0.0044 0.0581 -28.635 -2.369 31.004 -10.218 -0.845 11.063 -9.552 -0.79 10.342 7 H 1 0.1768 0.8719 0.4566 9.0E-4 -0.464 0.8858 0.9842 -0.1562 -0.0828 -0.0233 -0.0048 0.0281 -3.125 -0.64 3.765 -1.115 -0.228 1.343 -1.042 -0.213 1.256 8 C 13 -0.6657 -0.1276 0.7353 0.6905 -0.479 0.542 0.283 0.8685 0.4069 -0.0538 -0.0366 0.0905 3.896 2.651 -6.547 1.39 0.946 -2.336 1.3 0.884 -2.184 9 O 17 0.2518 -0.4971 0.8303 0.9366 -0.0907 -0.3384 0.2436 0.8629 0.4428 -0.3534 -0.3507 0.7041 25.573 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-1249.54724865382 -0.000000000530 -1249.54724865385 -0.000000000032 -1249.54724865 6 0.7581 1.239484648075e+03 -6.437061398152e+03 2.189890434004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572493788 LenY= 1572313571 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. 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2.37764 2.38110 2.40267 2.41388 2.42227 2.42603 2.43966 2.44989 2.48083 2.49305 2.50273 2.50448 2.53048 2.54066 2.54912 2.56927 2.59782 2.62505 2.63930 2.65088 2.66438 2.68168 2.68786 2.69867 2.70660 2.71663 2.72525 2.75556 2.76405 2.77088 2.78172 2.79119 2.79962 2.80510 2.81489 2.83957 2.84817 2.87981 2.91611 2.93731 2.94440 2.95499 2.95831 2.96474 2.96810 2.99705 3.01241 3.01682 3.02802 3.03396 3.08538 3.09190 3.09318 3.11306 3.14964 3.15260 3.20017 3.23982 3.29884 3.30762 3.34261 3.37677 3.38314 3.57740 3.70834 3.75704 3.79569 2-A. 4.20158358e+00 1.22952124e+00 -1.16850739e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.6794 3.1251 -2.9700 11.5168 -145.7241 -119.9648 -130.4613 -6.8628 14.5098 -3.0125 -13.6741 12.0853 1.5888 -6.8628 14.5098 -3.0125 146.4926 36.1106 -28.0852 53.1253 63.6847 -50.5147 7.7744 -10.1009 -28.5805 -5.5593 -7172.7192 -3306.2436 -903.3622 -344.8233 400.7699 -6.5963 -28.0686 67.5297 -11.8600 -1608.5888 -1206.9710 -696.6930 9.0897 -21.4344 -5.4360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 11 1 1 12 1 12 1 12 16 16 12 1 1 1 1 12 14 32 12 12 12 12 1 1 12 12 1 1 1 12 12 1 1 1 12 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 1 0 1 0 0 0 0 1 1 1 1 0 2 0 0 0 0 0 1 1 0 0 1 1 1 0 0 1 1 1 0 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 13.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "37_COOMe_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 4 4 6 6 8 8 9 11 11 11 16 16 17 17 18 19 19 20 20 20 21 22 22 22 25 25 26 26 26 30 30 31 31 35 35 37 37 39 2 3 4 16 5 6 15 7 8 9 10 11 12 13 14 17 18 19 20 21 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 39 41 42 1.2333 1.226 1.6737 1.6096 1.103 1.4684 1.1017 1.0927 1.4458 1.3558 1.2163 1.4092 1.1008 1.097 1.1011 1.3381 1.7019 1.4028 1.4604 1.7427 1.3595 1.494 1.0993 1.0994 1.5135 1.4952 1.1009 1.0997 1.0958 1.3977 1.3981 1.1003 1.1005 1.0974 1.3937 1.0921 1.3933 1.0936 1.3937 1.0919 1.3942 1.092 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 5 5 6 4 4 7 6 6 9 8 9 9 9 12 12 13 1 1 17 16 16 19 16 17 17 21 17 17 17 23 23 24 18 18 19 19 19 19 27 27 28 20 20 30 21 21 21 32 32 33 25 25 35 25 25 37 30 30 39 31 31 39 35 35 37 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 8 8 8 9 11 11 11 11 11 11 16 16 16 17 17 17 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 25 25 25 26 26 26 26 26 26 30 30 30 31 31 31 35 35 35 37 37 37 39 39 39 3 4 16 4 16 16 5 6 15 6 15 15 7 8 8 9 10 10 11 12 13 14 13 14 14 17 18 18 19 20 20 21 21 22 22 23 24 25 24 25 25 19 26 26 27 28 29 28 29 29 30 31 31 32 33 34 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 111.0727 110.991 107.7042 111.0131 106.619 109.2726 110.0495 108.7021 109.3015 110.01 108.6589 110.1093 120.5809 124.8073 114.1735 113.0918 125.0608 121.8448 115.7788 111.2562 106.4968 111.3691 109.871 107.922 109.9302 129.3554 121.7264 108.9053 116.5615 121.2228 122.1821 93.3508 111.7604 120.1215 128.1086 105.982 108.6738 113.3281 107.2834 110.9655 110.3413 109.4196 121.0652 129.5099 111.1758 111.3711 110.4045 107.8454 107.6559 108.248 121.6435 119.295 119.0486 111.1177 111.2086 111.0866 107.6669 107.7574 107.8395 120.3695 120.0688 119.5606 120.5973 119.7203 119.6824 120.2908 119.5629 120.1454 120.0622 119.7681 120.1692 119.6302 120.192 120.1779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2 2 2 3 3 3 16 16 16 2 2 3 3 4 4 1 1 5 5 15 15 4 4 7 7 6 10 8 8 8 1 1 18 18 1 17 16 16 20 20 16 16 16 19 19 19 16 16 17 17 22 22 17 17 17 21 21 21 17 17 23 23 24 24 18 18 18 19 19 19 20 20 31 31 20 20 30 30 25 25 36 36 25 25 38 38 30 30 40 40 31 31 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 8 8 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 35 35 35 35 37 37 37 37 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 6 6 6 6 6 6 8 8 8 8 9 9 11 11 11 17 17 17 17 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 30 30 30 30 31 31 31 31 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 5 6 15 5 6 15 5 6 15 17 18 17 18 17 18 7 8 7 8 7 8 9 10 9 10 11 11 12 13 14 19 20 19 20 21 21 21 22 21 22 23 24 25 23 24 25 19 26 18 26 18 26 27 28 29 27 28 29 30 31 30 31 30 31 32 33 34 32 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 -49.0611 71.4768 -168.3143 -173.1119 -52.574 67.6349 69.5731 -169.8891 -49.6802 47.2431 -134.2147 166.5285 -14.9293 -73.419 105.1232 -81.9126 90.036 38.6497 -149.4017 158.3804 -29.6709 5.7171 -174.8613 178.1222 -2.4563 -178.8548 1.7026 59.8824 179.5903 -60.5663 179.0978 1.1583 0.4084 -177.5311 -178.9364 -0.1279 -0.558 178.4062 177.36 -3.6757 -14.0876 -129.1125 107.8393 168.09 53.0651 -69.983 -0.1737 -179.4129 0.4183 179.5736 -178.4432 0.7122 -61.3806 58.9174 179.2039 117.3969 -122.3052 -2.0187 -29.487 151.8331 89.6138 -89.066 -151.6109 29.7093 -57.922 62.0013 -177.8781 123.008 -117.0688 3.0519 -178.5429 1.0631 0.1401 179.7461 178.298 -1.6721 -0.4163 179.6135 0.1361 179.8052 -179.4719 0.1972 0.4167 -179.8524 -179.6131 0.1177 -0.1389 179.9037 -179.8061 0.2365 -0.1357 179.8216 -179.8655 0.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00096 0.00192 0.00201 0.00256 0.00344 0.00438 0.00854 0.00882 0.01161 0.01204 0.01332 0.01601 0.01768 0.01809 0.01848 0.01972 0.02094 0.02449 0.02557 0.02686 0.02747 0.02967 0.03047 0.03090 0.03331 0.03423 0.03721 0.03973 0.04216 0.05130 0.05513 0.05577 0.05584 0.05724 0.05756 0.05911 0.06063 0.06649 0.08245 0.08482 0.08526 0.09197 0.10468 0.11076 0.11579 0.11603 0.11939 0.12118 0.12138 0.12251 0.12323 0.12669 0.12806 0.13300 0.13646 0.14625 0.14814 0.15033 0.15470 0.15833 0.16891 0.17690 0.18035 0.18904 0.19011 0.19057 0.19242 0.19515 0.19718 0.20602 0.20897 0.21284 0.21438 0.21698 0.21906 0.23900 0.24787 0.25144 0.25942 0.28206 0.29274 0.29783 0.32551 0.32920 0.33472 0.33840 0.33966 0.34128 0.34232 0.34237 0.34385 0.34457 0.34539 0.34828 0.35165 0.35215 0.35325 0.35432 0.35849 0.36030 0.36433 0.36467 0.36638 0.36671 0.36786 0.37646 0.38170 0.40324 0.42221 0.43345 0.44223 0.45740 0.48299 0.49504 0.49572 0.53045 0.54256 0.56838 0.86320 Angle between quadratic step and forces= 76.04 degrees. 1 2 3 0.00117087 0.00000131 0.00000000 0.00000125 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.33067 2.31674 3.16279 3.04178 2.08438 2.77482 2.08199 2.06489 2.73226 2.56203 2.29854 2.66294 2.08025 2.07301 2.08069 2.52873 3.21608 2.65085 2.75974 3.29327 2.56909 2.82319 2.07745 2.07751 2.86009 2.82553 2.08045 2.07817 2.07084 2.64126 2.64201 2.07921 2.07968 2.07384 2.63371 2.06384 2.63289 2.06659 2.63379 2.06337 2.63469 2.06363 2.06339 1.93858 1.93716 1.87979 1.93754 1.86085 1.90717 1.92073 1.89721 1.90767 1.92004 1.89646 1.92177 2.10453 2.17830 1.99270 1.97382 2.18272 2.12659 2.02072 1.94179 1.85872 1.94376 1.91761 1.88359 1.91864 2.25768 2.12453 1.90076 2.03438 2.11574 2.13248 1.62928 1.95059 2.09652 2.23592 1.84973 1.89672 1.97795 1.87245 1.93671 1.92582 1.90973 2.11299 2.26037 1.94038 1.94379 1.92692 1.88226 1.87895 1.88928 2.12308 2.08209 2.07779 1.93937 1.94096 1.93883 1.87914 1.88072 1.88215 2.10084 2.09560 2.08673 2.10482 2.08951 2.08885 2.09947 2.08677 2.09693 2.09548 2.09035 2.09735 2.08794 2.09775 2.09750 -0.85628 1.24751 -2.93764 -3.02137 -0.91759 1.18045 1.21428 -2.96512 -0.86708 0.82455 -2.34249 2.90647 -0.26057 -1.28140 1.83475 -1.42965 1.57143 0.67456 -2.60755 2.76426 -0.51785 0.09978 -3.05191 3.10882 -0.04287 -3.12161 0.02972 1.04515 3.13444 -1.05708 3.12585 0.02022 0.00713 -3.09850 -3.12303 -0.00223 -0.00974 3.11378 3.09552 -0.06415 -0.24588 -2.25344 1.88215 2.93372 0.92616 -1.22143 -0.00303 -3.13135 0.00730 3.13415 -3.11442 0.01243 -1.07129 1.02830 3.12770 2.04896 -2.13463 -0.03523 -0.51465 2.64999 1.56406 -1.55450 -2.64611 0.51852 -1.01093 1.08213 -3.10456 2.14689 -2.04324 0.05327 -3.11616 0.01856 0.00245 3.13716 3.11189 -0.02918 -0.00727 3.13485 0.00237 3.13819 -3.13238 0.00344 0.00727 -3.13902 -3.13484 0.00206 -0.00242 3.13991 -3.13821 0.00413 -0.00237 3.13848 -3.13925 0.00160 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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6.421644 5.502310 7.382305 7.613276 8.445014 8.479901 9.402094 9.682045 10.554238 9.757532 9.843822 6.288909 6.945801 6.159881 7.950997 6.445016 5.408192 7.414527 6.095415 5.875995 5.876191 3.895227 8.305924 6.563260 5.043691 6.709058 3.407472 3.405369 8.410718 9.332160 8.105536 2.159954 4.303771 2.160230 4.305525 1.091897 2.491202 2.491902 0.000000 C16H21BNO2S(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.05269999999985 AuxInfo=1/0/N:22,26,11,39,35,37,30,31,6,4,20,19,21,25,8,16,1,17,10,9,18/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.4,19.1/rA:42nB4HHCHC3HC3OO1CHHHHC3NSC3CC3CHHC3CHHHC3C3HHHC3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s8;s9;s11;s11;s11;s4;s1;s16;s16;s17;s17;s18s19;s19;s20;s20;s20;s21;s22;s22;s22;s25;s25;s26;s26;s26;s30;s30;s31;s31;s35s37;s35;s37;s39;/rC:-1.3577,.4668,1.3788;-1.0944,.1176,2.532;-2.2804,1.2739,1.3624;-1.7016,-.8577,.4151;-.9206,-1.627,.5369;-3.0076,-1.4006,.8097;-3.0948,-2.07,1.6689;-4.275,-.9952,.244;-4.1426,-.1337,-.7944;-5.3648,-1.3758,.6272;-5.3454,.3183,-1.3729;-5.9691,.8466,-.6356;-5.0637,1.0033,-2.1821;-5.9351,-.5187,-1.7779;-1.7253,-.5435,-.6407;-.0678,1.2302,.792;1.2206,.8707,.8286;-.2057,2.7026,-.0503;2.1319,1.7386,.2089;1.6386,-.3859,1.4442;1.5089,2.8141,-.3418;3.594,1.4326,.2335;.776,-.7392,2.0269;2.4499,-.1765,2.156;2.077,-1.4291,.439;2.0918,3.9751,-1.082;3.9767,1.4027,1.2653;3.8079,.4603,-.2337;4.1548,2.2037,-.3067;1.546,-1.4709,-.8532;3.0162,-2.3927,.8185;1.6485,4.069,-2.0846;1.9108,4.9197,-.5471;3.1763,3.8608,-1.2049;1.9464,-2.4617,-1.7478;.8081,-.7289,-1.1659;3.4125,-3.3867,-.0737;3.4435,-2.3665,1.8248;2.8789,-3.4227,-1.3613;1.5207,-2.4839,-2.7531;4.1453,-4.134,.2378;3.1903,-4.1992,-2.063; 0.3278804 0.1824216 0.1333525 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= 421 421 421 421 421 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1249.54724865386 -1249.54724865 1 0.7581 1.239484647662e+03 -6.437061407931e+03 2.189890444196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572493788 LenY= 1572313571 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. 0.7581 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12699 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.19D-14 1.00D-09 XBig12= 2.15D+02 3.04D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.19D-14 1.00D-09 XBig12= 2.99D+01 1.03D+00. 126 vectors produced by pass 2 Test12= 5.19D-14 1.00D-09 XBig12= 1.20D+00 1.55D-01. 126 vectors produced by pass 3 Test12= 5.19D-14 1.00D-09 XBig12= 2.86D-02 2.02D-02. 126 vectors produced by pass 4 Test12= 5.19D-14 1.00D-09 XBig12= 3.80D-04 2.53D-03. 126 vectors produced by pass 5 Test12= 5.19D-14 1.00D-09 XBig12= 3.49D-06 1.95D-04. 124 vectors produced by pass 6 Test12= 5.19D-14 1.00D-09 XBig12= 2.85D-08 1.07D-05. 74 vectors produced by pass 7 Test12= 5.19D-14 1.00D-09 XBig12= 2.38D-10 9.25D-07. 9 vectors produced by pass 8 Test12= 5.19D-14 1.00D-09 XBig12= 2.01D-12 8.75D-08. 3 vectors produced by pass 9 Test12= 5.19D-14 1.00D-09 XBig12= 1.85D-14 8.55D-09. 1 vectors produced by pass 10 Test12= 5.19D-14 1.00D-09 XBig12= 2.95D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 967 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.580 -10.308 222.560 2.907 -11.273 175.224 248.627 -18.493 236.495 7.243 -17.395 219.296 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 B H H C H C H C O O C H H H H C N S C C C C H H C C H H H C C H H H C H C H C H H H 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 13 14 33 13 13 13 13 1 1 13 13 1 1 1 13 13 1 1 1 13 1 13 1 13 1 1 1 0.06435 -0.00105 -0.00034 -0.02762 0.00814 0.14587 -0.01122 -0.04989 -0.00129 0.06473 -0.00193 0.00092 0.00001 0.00098 0.00541 0.01529 0.00279 0.00305 -0.00013 -0.00035 0.00084 0.00008 0.00002 0.00009 0.00069 -0.00008 -0.00001 -0.00002 0.00000 0.00067 -0.00008 0.00004 0.00009 0.00002 0.00005 0.00004 0.00007 0.00000 -0.00003 -0.00000 -0.00001 0.00000 92.29694 -4.70479 -1.52681 -31.05388 36.38737 163.98432 -50.13912 -56.08781 0.77935 -39.23867 -2.17000 4.11961 0.05561 4.38315 24.17000 17.19266 0.90125 1.04594 -0.14356 -0.39727 0.94396 0.08760 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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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6614 22.4983 28.5924 47.7189 55.7787 60.6672 68.8780 73.4175 96.0037 129.2039 134.6567 143.9922 161.2791 184.5249 205.2874 232.7182 246.3683 268.7697 278.5159 300.2400 318.4288 347.1520 356.4309 386.0008 421.6102 437.8261 481.2599 512.0367 536.6836 559.8869 584.2055 598.8300 617.6691 633.5162 641.3090 653.3085 687.1541 717.7381 727.3887 736.0661 764.2191 767.5477 821.5006 835.3285 848.2749 874.6415 881.9187 897.7252 935.4349 972.2682 989.8882 1015.5450 1020.5842 1027.4328 1039.5081 1041.6119 1042.1887 1064.3400 1065.0608 1087.2397 1099.3218 1111.1134 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2415.81 2449.29 2455.73 2571.81 3470.87 3570.50 4384.78 4388.22 4406.18 4408.67 4450.14 4486.89 4519.93 4531.90 4532.80 4539.42 4574.93 4578.34 4593.70 4594.17 4614.26 4625.17 4634.67 4636.23 4649.09 0.344068 0.366003 0.366947 0.289084 -1249.203181 -1249.181246 -1249.180302 -1249.258164 229.670 80.990 163.875 0.000 0.000 1.377 0.889 2.981 43.014 0.889 2.981 34.954 227.893 75.029 84.530 1 0.593 1.986 6.881 2 0.593 1.985 6.400 3 0.593 1.984 5.925 4 0.595 1.978 4.910 5 0.596 1.975 4.601 6 0.597 1.973 4.435 7 0.598 1.969 4.185 8 0.599 1.967 4.060 9 0.603 1.952 3.534 10 0.612 1.924 2.958 11 0.613 1.919 2.878 12 0.616 1.909 2.750 13 0.622 1.890 2.535 14 0.631 1.861 2.282 15 0.640 1.832 2.085 16 0.653 1.791 1.858 17 0.661 1.769 1.756 18 0.673 1.731 1.604 19 0.679 1.713 1.543 20 0.693 1.673 1.416 21 0.705 1.638 1.318 22 0.725 1.581 1.179 23 0.732 1.562 1.138 24 0.755 1.500 1.016 25 0.784 1.423 0.887 26 0.798 1.388 0.833 27 0.838 1.292 0.707 28 0.867 1.223 0.629 29 0.892 1.169 0.572 30 0.916 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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) 0 2-A -1249.5472487 0.758149 0. 0.750044 4.525E-9 5.483E-6 0.3440679 0.3660025 -1249.1812462 -1249.180302 -1249.2581642 0.1379418,-6.7157603,6.5778185,-11.0450119,8.0999466,2.8931242 C01 [X(C16H21B1N1O2S1)] -3.3066893 -2.3569475 2.010231 0.2982429 0.0155516 0.0244552 -0.2438209 0.2021497 0.1215 0.076107 0.1144918 0.1308074 -0.2833911 0.0816757 0.0172533 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AuxInfo=1/0/N:22,26,11,39,35,37,30,31,6,4,20,19,21,25,8,16,1,17,10,9,18/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.4,19.1/rA:42nB4HHCHC3HC3OO1CHHHHC3NSC3CC3CHHC3CHHHC3C3HHHC3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s8;s9;s11;s11;s11;s4;s1;s16;s16;s17;s17;s18s19;s19;s20;s20;s20;s21;s22;s22;s22;s25;s25;s26;s26;s26;s30;s30;s31;s31;s35s37;s35;s37;s39;/rC:-.4707,2.0772,.3788;-1.1622,3.0391,.0356;.5155,2.4452,1.0072;-.0285,1.1538,-.9452;-.9134,.9351,-1.5662;.9637,1.9,-1.7293;.6478,2.6692,-2.4382;2.3945,1.8256,-1.5351;2.7594,.8923,-.6219;3.2154,2.5061,-2.1204;4.142,.7893,-.3698;4.5507,1.7393,.0074;4.2629,.0046,.3873;4.6971,.5198,-1.2816;.4022,.2012,-.5974;-1.3482,1.1777,1.3847;-2.6111,.7528,1.2609;-.705,.578,2.8418;-3.1102,-.0427,2.3029;-3.4034,1.0689,.0755;-2.178,-.2485,3.2709;-4.5217,-.5307,2.2635;-2.857,1.8647,-.4504;-4.3658,1.4914,.3978;-3.6287,-.1228,-.8299;-2.2861,-1.0201,4.547;-5.233,.3095,2.2604;-4.7114,-1.1363,1.3654;-4.7379,-1.146,3.1442;-2.7023,-1.166,-.9133;-4.7784,-.1708,-1.6241;-1.5187,-1.8067,4.6008;-2.1543,-.3645,5.4211;-3.2675,-1.5034,4.6342;-2.9221,-2.2361,-1.7786;-1.7965,-1.1434,-.3036;-4.9957,-1.2376,-2.4935;-5.5137,.6364,-1.563;-4.0675,-2.275,-2.5718;-2.1881,-3.0425,-1.8356;-5.8972,-1.2602,-3.1093;-4.2373,-3.1134,-3.2504; Gaussian 16 10-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C16H21BNO2S)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.05269999999985 AuxInfo=1/0/N:22,26,11,39,35,37,30,31,6,4,20,19,21,25,8,16,1,17,10,9,18/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.4,19.1/rA:42nB4HHCHC3HC3OO1CHHHHC3NSC3CC3CHHC3CHHHC3C3HHHC3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s8;s9;s11;s11;s11;s4;s1;s16;s16;s17;s17;s18s19;s19;s20;s20;s20;s21;s22;s22;s22;s25;s25;s26;s26;s26;s30;s30;s31;s31;s35s37;s35;s37;s39;/rC:-.4707,2.0772,.3788;-1.1622,3.0391,.0356;.5155,2.4452,1.0072;-.0285,1.1538,-.9452;-.9134,.9351,-1.5662;.9637,1.9,-1.7293;.6478,2.6692,-2.4382;2.3945,1.8256,-1.5351;2.7594,.8923,-.6219;3.2154,2.5061,-2.1204;4.142,.7893,-.3698;4.5507,1.7393,.0074;4.2629,.0046,.3873;4.6971,.5198,-1.2816;.4022,.2012,-.5974;-1.3482,1.1777,1.3847;-2.6111,.7528,1.2609;-.705,.578,2.8418;-3.1102,-.0427,2.3029;-3.4034,1.0689,.0755;-2.178,-.2485,3.2709;-4.5217,-.5307,2.2635;-2.857,1.8647,-.4504;-4.3658,1.4914,.3978;-3.6287,-.1228,-.8299;-2.2861,-1.0201,4.547;-5.233,.3095,2.2604;-4.7114,-1.1363,1.3654;-4.7379,-1.146,3.1442;-2.7023,-1.166,-.9133;-4.7784,-.1708,-1.6241;-1.5187,-1.8067,4.6008;-2.1543,-.3645,5.4211;-3.2675,-1.5034,4.6342;-2.9221,-2.2361,-1.7786;-1.7965,-1.1434,-.3036;-4.9957,-1.2376,-2.4935;-5.5137,.6364,-1.563;-4.0675,-2.275,-2.5718;-2.1881,-3.0425,-1.8356;-5.8972,-1.2602,-3.1093;-4.2373,-3.1134,-3.2504; chk=37_COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 11 1 1 12 1 12 1 12 16 16 12 1 1 1 1 12 14 32 12 12 12 12 1 1 12 12 1 1 1 12 12 1 1 1 12 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 1 0 1 0 0 0 0 1 1 1 1 0 2 0 0 0 0 0 1 1 0 0 1 1 1 0 0 1 1 1 0 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 13.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "37_COOMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1083 A 956 A 956 1446 1083 81 80 1758.1727095959 42 42 42 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 -0.0336421768 0.000000 1.233336 0.000000 1.225966 2.027663 0.000000 1.673675 2.408566 2.403270 0.000000 2.298607 2.655962 3.308338 1.103004 0.000000 2.556041 2.988612 2.826149 1.468374 2.116874 0.000000 3.088198 3.087410 3.455239 2.232192 2.490880 1.092695 0.000000 3.454818 4.072992 3.221470 2.582702 3.425859 1.445849 2.139715 0.000000 3.583153 4.518790 3.178170 2.818724 3.792507 2.337995 3.303807 1.355768 0.000000 4.474075 4.908688 4.132201 3.705763 4.452222 2.364408 2.592378 1.216334 2.248942 0.000000 4.847264 5.775792 4.217768 4.225742 5.197108 3.630905 4.474603 2.342140 1.409170 2.621215 0.000000 5.046494 5.858978 4.216773 4.713766 5.742824 3.988585 4.698818 2.652522 2.079023 2.626506 1.100819 0.000000 5.167487 6.226006 4.514869 4.638152 5.610408 4.353985 5.305898 3.240747 2.016696 3.693650 1.096989 1.798920 0.000000 5.647037 6.512522 5.141214 4.779818 5.633091 4.005450 4.728090 2.659219 2.080573 2.616191 1.101052 1.780470 1.799764 0.000000 2.287800 3.301644 2.760999 1.101742 1.791100 2.117162 3.088630 2.736333 2.456565 3.942890 3.792609 4.465650 3.989208 4.360786 0.000000 1.609640 2.306400 2.285328 2.677782 2.992620 3.945112 4.563206 4.790922 4.580433 5.905664 5.776784 6.083599 5.818585 6.639895 2.818814 0.000000 2.667083 2.971155 3.564311 3.420152 3.302736 4.799666 5.289221 5.833060 5.692671 6.960975 6.947251 7.337319 6.969587 7.741364 3.582878 1.338149 0.000000 2.892824 3.760368 2.888176 3.889744 4.427341 5.042525 5.837865 5.506371 4.908949 6.611339 5.818213 6.083172 5.570781 6.796219 3.632531 1.701876 2.482495 0.000000 3.894002 4.293390 4.584182 4.634518 4.555468 6.052269 6.629836 6.965841 6.624278 8.128680 7.773647 8.193609 7.618077 8.609281 4.561548 2.331770 1.402772 2.541810 0.000000 3.115992 2.984353 4.256801 3.526898 2.985508 4.797913 5.029080 6.064866 6.204634 7.120127 7.563668 7.982630 7.746113 8.231749 3.960772 2.439138 1.460390 3.895405 2.506536 0.000000 4.085053 4.723034 4.431176 4.935788 5.137867 6.283983 7.006503 6.950338 6.390089 8.108169 7.367060 7.738081 7.061527 8.281495 4.671484 2.506029 2.286923 1.742724 1.359503 3.667010 0.000000 5.173379 5.384565 5.983984 5.772539 5.462169 7.206998 7.685606 8.235028 7.960199 9.396994 9.150716 9.620397 8.998689 9.932676 5.741479 3.709698 2.510596 4.016321 1.493967 2.931979 2.566540 0.000000 2.535191 2.118406 3.719623 2.958169 2.426291 4.029267 4.108765 5.362532 5.702550 6.330446 7.081600 7.422950 7.406438 7.717827 3.662104 2.473039 2.055569 4.138224 3.359033 1.099339 4.332933 3.984296 0.000000 3.938964 3.576300 5.010856 4.553004 4.010716 5.752876 5.879284 7.039167 7.222685 8.052689 8.571147 8.928541 8.755893 9.268289 5.038673 3.190318 2.090324 4.495396 2.749428 1.099369 4.008471 2.755722 1.770675 0.000000 4.034136 4.102472 5.210074 3.821618 3.005708 5.098148 5.354428 6.369721 6.471622 7.444373 7.837587 8.430443 7.986014 8.362834 4.050583 3.434598 2.484742 4.745605 3.176461 1.513495 4.351657 3.245490 2.165613 2.157790 0.000000 5.501166 6.171972 5.691026 6.323528 6.563457 7.647276 8.426828 8.185254 7.472101 9.335688 8.292703 8.658243 7.825830 9.225509 5.931530 3.963611 3.747965 2.821685 2.582708 5.060241 1.495204 3.232883 5.798452 5.277155 5.614206 0.000000 5.417080 5.382579 6.259192 6.170552 5.804606 7.539704 7.888489 8.653536 8.516224 9.766892 9.748774 10.141127 9.683739 10.545046 6.319315 4.075815 2.840783 4.573090 2.152266 2.949193 3.265795 1.100928 3.925863 2.370237 3.508664 3.959891 0.000000 5.411427 5.639067 6.346385 5.702023 5.225884 7.141658 7.594034 8.226794 7.992348 9.394263 9.225040 9.792901 9.099322 9.913129 5.638266 4.082395 2.826845 4.601109 2.153768 2.870056 3.292006 1.099718 3.967602 2.821358 2.649284 4.002316 1.778614 0.000000 6.020415 6.321727 6.712838 6.647609 6.414501 8.095539 8.644297 9.033149 8.634107 10.213171 9.744007 10.219768 9.483664 10.553800 6.498810 4.470500 3.416959 4.396395 2.138778 4.012862 2.715635 1.095841 5.052043 3.825785 4.250972 2.827566 1.773340 1.779035 0.000000 4.143385 4.577604 5.204180 3.539978 2.835640 4.848219 5.315650 5.942525 5.843887 7.068238 7.138776 7.867288 7.181632 7.597920 3.406833 3.550612 2.901257 4.596867 3.431041 2.542408 4.315548 3.715649 3.069764 3.398203 1.397695 5.478097 4.319053 3.038090 4.539544 0.000000 5.255594 5.112197 6.464747 4.977642 4.020489 6.104981 6.178274 7.446094 7.678055 8.444688 9.059139 9.661401 9.264006 9.506810 5.294391 4.757842 3.724714 6.090735 4.268541 2.513182 5.543329 3.912668 3.035238 2.649723 1.398094 6.709335 3.940384 3.142207 4.867135 2.409535 0.000000 5.831682 6.667113 5.927149 6.460948 6.776199 7.744227 8.618297 8.133675 7.270755 9.283693 7.968011 8.397141 7.379860 8.868622 5.894307 4.390823 4.347368 3.073030 3.305307 5.683249 2.152130 4.013622 6.386347 6.053825 6.064757 1.100272 4.873644 4.594721 3.594702 5.676030 7.214684 0.000000 5.849836 6.447649 5.874047 6.881381 7.214642 8.122691 8.878208 8.595129 7.889328 9.692651 8.631796 8.870822 8.164322 9.625488 6.563298 4.395502 4.331724 3.105104 3.277225 5.673558 2.153449 3.949956 6.319574 5.793788 6.427073 1.100518 4.463477 4.856257 3.531294 6.408339 7.520468 1.776708 0.000000 6.225085 6.798130 6.561898 6.977262 7.066412 8.365500 9.097212 9.011202 8.348071 10.184771 9.230226 9.646147 8.776025 10.125531 6.613774 4.629434 4.111066 3.756597 2.755632 5.236110 2.149578 2.852963 6.112804 5.303050 5.647465 1.097427 3.575636 3.592393 2.123715 5.586475 6.574600 1.775238 1.776364 0.000000 5.410087 5.849481 6.441573 4.534260 3.759908 5.675340 6.102543 6.695087 6.588224 7.763696 7.812789 8.650867 7.831815 8.117581 4.288018 4.913032 4.274282 5.846653 4.637382 3.820026 5.477410 4.669696 4.311119 4.551415 2.421908 6.472797 5.304192 3.781016 5.359067 1.393701 2.781232 6.546136 7.478516 6.463838 0.000000 3.549037 4.243860 4.465639 2.968951 2.587358 4.348977 5.006659 5.281702 5.000134 6.460554 6.245391 6.978089 6.205780 6.774192 2.593913 2.904912 2.589755 3.748032 3.119452 2.760435 3.704460 3.793682 3.193001 3.746382 2.162395 4.876781 4.527112 3.358921 4.531995 1.092134 3.403170 4.956847 5.788435 5.164828 2.153371 0.000000 6.301900 6.275517 7.496148 5.726211 4.716544 6.778145 6.864032 8.057168 8.257178 9.032021 9.597712 10.307820 9.775712 9.925136 5.899375 5.846186 4.872749 7.083185 5.290361 3.801995 6.491937 4.832519 4.286373 4.025369 2.424631 7.547012 5.004907 3.870601 5.644262 2.786025 1.393265 7.921028 8.454319 7.339032 2.409932 3.878104 0.000000 5.592657 5.221438 6.799175 5.544038 4.609927 6.601563 6.546841 7.997152 8.330329 8.944442 9.730288 10.245706 9.989212 10.215324 6.009876 5.131509 4.051265 6.521363 4.602462 2.706460 5.939302 4.121670 3.131198 2.427570 2.160234 7.105823 3.847548 3.515826 5.092723 3.402140 1.093593 7.740870 7.814318 6.930322 3.874807 4.309443 2.155492 0.000000 6.370612 6.593806 7.489605 5.542204 4.611300 6.591877 6.833435 7.723184 7.774316 8.723707 9.035160 9.850908 9.129559 9.289442 5.477947 5.913476 5.096920 6.982338 5.446307 4.316346 6.466370 5.160363 4.806568 4.805522 2.803330 7.444859 5.602549 4.148835 5.864879 2.417526 2.414786 7.626467 8.437802 7.291281 1.393743 3.403381 1.394216 3.403740 0.000000 5.836443 6.445046 6.745824 4.802649 4.185517 5.862824 6.405297 6.692472 6.436837 7.750196 7.543254 8.466014 7.472727 7.771917 4.331771 5.374489 4.916447 6.097971 5.193819 4.693866 5.820863 5.343895 5.142664 5.503282 3.407552 6.696059 6.106111 4.499663 5.907309 2.153192 3.873100 6.588092 7.735089 6.737399 1.091888 2.471216 3.401913 4.966682 2.159452 0.000000 7.263099 7.127034 8.473472 6.704700 5.660294 7.678772 7.663362 8.986322 9.260536 9.909755 10.606197 11.308001 10.819198 10.897214 6.937439 6.843443 5.826656 8.108869 6.208201 4.667660 7.454047 5.593892 5.106676 4.713408 3.411064 8.468596 5.633734 4.630790 6.361066 3.878037 2.155114 8.883521 9.358369 8.181521 3.402128 4.970126 1.092028 2.476987 2.160248 4.307747 0.000000 7.368930 7.622787 8.462601 6.421644 5.502310 7.382305 7.613276 8.445014 8.479901 9.402094 9.682045 10.554238 9.757532 9.843822 6.288909 6.945801 6.159881 7.950997 6.445016 5.408192 7.414527 6.095415 5.875995 5.876191 3.895227 8.305924 6.563260 5.043691 6.709058 3.407472 3.405369 8.410718 9.332160 8.105536 2.159954 4.303771 2.160230 4.305525 1.091897 2.491202 2.491902 0.000000 C16H21BNO2S(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.05269999999985 AuxInfo=1/0/N:22,26,11,39,35,37,30,31,6,4,20,19,21,25,8,16,1,17,10,9,18/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.4,19.1/rA:42nB4HHCHC3HC3OO1CHHHHC3NSC3CC3CHHC3CHHHC3C3HHHC3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s8;s9;s11;s11;s11;s4;s1;s16;s16;s17;s17;s18s19;s19;s20;s20;s20;s21;s22;s22;s22;s25;s25;s26;s26;s26;s30;s30;s31;s31;s35s37;s35;s37;s39;/rC:-1.3577,.4668,1.3788;-1.0944,.1176,2.532;-2.2804,1.2739,1.3624;-1.7016,-.8577,.4151;-.9206,-1.627,.5369;-3.0076,-1.4006,.8097;-3.0948,-2.07,1.6689;-4.275,-.9952,.244;-4.1426,-.1337,-.7944;-5.3648,-1.3758,.6272;-5.3454,.3183,-1.3729;-5.9691,.8466,-.6356;-5.0637,1.0033,-2.1821;-5.9351,-.5187,-1.7779;-1.7253,-.5435,-.6407;-.0678,1.2302,.792;1.2206,.8707,.8286;-.2057,2.7026,-.0503;2.1319,1.7386,.2089;1.6386,-.3859,1.4442;1.5089,2.8141,-.3418;3.594,1.4326,.2335;.776,-.7392,2.0269;2.4499,-.1765,2.156;2.077,-1.4291,.439;2.0918,3.9751,-1.082;3.9767,1.4027,1.2653;3.8079,.4603,-.2337;4.1548,2.2037,-.3067;1.546,-1.4709,-.8532;3.0162,-2.3927,.8185;1.6485,4.069,-2.0846;1.9108,4.9197,-.5471;3.1763,3.8608,-1.2049;1.9464,-2.4617,-1.7478;.8081,-.7289,-1.1659;3.4125,-3.3867,-.0737;3.4435,-2.3665,1.8248;2.8789,-3.4227,-1.3613;1.5207,-2.4839,-2.7531;4.1453,-4.134,.2378;3.1903,-4.1992,-2.063; 0.3278804 0.1824216 0.1333525 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= 1060 1058 1058 1060 1060 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1250.13924729262 -1250.37047099199 -0.231223699368 -1250.60969408223 -0.239223090249 -1250.60998887267 -0.000294790436 -1250.61007553669 -0.000086664015 -1250.61009974176 -0.000024205076 -1250.61010104768 -0.000001305916 -1250.61010143311 -0.000000385432 -1250.61010152387 -0.000000090758 -1250.61010156088 -0.000000037009 -1250.61010157148 -0.000000010600 -1250.61010157357 -0.000000002097 -1250.61010157420 -0.000000000632 -1250.61010157429 -0.000000000090 -1250.61010157 14 0.7579 1.245266115309e+03 -6.444996458978e+03 2.190981174675e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570494978 LenY= 1569321006 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. 0.7579 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 B H H C H C H C O O C H H H H C N S C C C C H H C C H H H C C H H H C H C H C H H H 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 13 14 33 13 13 13 13 1 1 13 13 1 1 1 13 13 1 1 1 13 1 13 1 13 1 1 1 0.05159 -0.00119 -0.00048 -0.02126 0.00894 0.04756 -0.01106 -0.03715 -0.00409 0.02117 -0.00150 0.00102 0.00000 0.00107 0.00600 0.01316 0.00144 0.00338 0.00004 -0.00023 0.00034 0.00007 0.00002 0.00009 0.00045 -0.00002 -0.00000 -0.00002 0.00000 0.00053 -0.00005 0.00004 0.00009 0.00002 0.00001 0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 73.99228 -5.29812 -2.14310 -23.90474 39.96460 53.46744 -49.43538 -41.76312 2.47933 -12.83144 -1.68814 4.56010 0.00523 4.76171 26.80281 14.79047 0.46587 1.16086 0.03967 -0.26014 0.38451 0.08090 0.11035 0.40718 0.50121 -0.02743 -0.02222 -0.09581 0.01819 0.59504 -0.05684 0.17897 0.41330 0.09878 0.00988 0.15396 0.03447 0.01333 -0.00320 -0.01580 -0.02340 0.01638 26.40228 -1.89050 -0.76471 -8.52980 14.26036 19.07851 -17.63977 -14.90212 0.88469 -4.57858 -0.60237 1.62716 0.00187 1.69910 9.56391 5.27761 0.16624 0.41422 0.01415 -0.09283 0.13720 0.02887 0.03938 0.14529 0.17884 -0.00979 -0.00793 -0.03419 0.00649 0.21233 -0.02028 0.06386 0.14747 0.03525 0.00353 0.05494 0.01230 0.00476 -0.00114 -0.00564 -0.00835 0.00585 24.68117 -1.76726 -0.71486 -7.97376 13.33076 17.83482 -16.48987 -13.93068 0.82701 -4.28011 -0.56310 1.52109 0.00174 1.58833 8.94045 4.93357 0.15540 0.38722 0.01323 -0.08677 0.12826 0.02699 0.03681 0.13582 0.16718 -0.00915 -0.00741 -0.03196 0.00607 0.19848 -0.01896 0.05970 0.13786 0.03295 0.00330 0.05136 0.01150 0.00445 -0.00107 -0.00527 -0.00780 0.00546 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 -0.015834 -0.001213 -0.003100 -0.016782 0.013939 -0.452805 -0.056571 0.023402 -0.055235 -0.369496 -0.001604 0.000457 -0.000921 0.000241 -0.000462 0.002663 -0.007096 -0.016031 0.001314 0.002310 -0.001984 0.000795 0.003216 0.001319 0.002349 0.000108 0.000667 0.000783 0.000488 0.002046 0.001031 0.000004 -0.000005 0.000203 0.001055 0.002222 0.000802 0.000840 0.000594 0.000517 0.000476 0.000373 0.019854 -0.003871 0.010133 0.020261 -0.007593 0.366430 0.021474 -0.015507 0.040252 0.276602 0.000289 0.000890 -0.000006 -0.002067 -0.002700 -0.012728 -0.003264 -0.016717 -0.000429 -0.000916 -0.000765 -0.000305 -0.001702 -0.000668 -0.001241 0.000222 -0.000270 -0.000363 -0.000176 -0.001142 -0.000469 0.000140 0.000323 0.000025 -0.000570 -0.001589 -0.000211 -0.000381 -0.000309 -0.000595 -0.000149 -0.000170 -0.004020 0.005085 -0.007032 -0.003480 -0.006345 0.086375 0.035098 -0.007894 0.014982 0.092894 0.001315 -0.001346 0.000927 0.001826 0.003162 0.010065 0.010359 0.032748 -0.000885 -0.001394 0.002749 -0.000490 -0.001515 -0.000652 -0.001108 -0.000330 -0.000397 -0.000420 -0.000311 -0.000904 -0.000562 -0.000144 -0.000319 -0.000228 -0.000486 -0.000633 -0.000592 -0.000459 -0.000285 0.000079 -0.000327 -0.000203 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 0.019026 0.004117 0.000382 0.014036 -0.004400 -0.063626 -0.000309 0.001523 -0.003821 -0.025704 -0.001632 -0.002888 -0.001116 -0.000763 0.004172 -0.000118 0.000356 0.001698 0.000565 0.000244 0.000247 0.000387 0.000112 0.000182 -0.000217 0.000567 0.000323 0.000223 0.000310 -0.000779 -0.000521 0.000434 0.000461 0.000424 -0.000119 0.000440 -0.000146 -0.000290 -0.000582 -0.000305 -0.000330 -0.000344 0.012628 0.005840 -0.000830 0.001126 0.000198 -0.050394 -0.005004 0.011812 0.007691 -0.022669 0.002212 0.001465 0.001451 0.003143 -0.008179 -0.017882 -0.001928 0.004758 -0.001162 0.000736 -0.001550 -0.000092 0.002233 0.000663 -0.000683 -0.000249 0.000096 -0.000210 -0.000128 -0.000952 0.000122 -0.000265 -0.000102 -0.000199 -0.001000 -0.002082 -0.000247 0.000244 -0.000314 -0.000932 -0.000043 -0.000312 0.031831 0.003690 0.004519 0.038725 -0.001187 0.666496 -0.030107 -0.006623 0.074722 0.549402 -0.001914 -0.002378 -0.002263 -0.001800 -0.007560 -0.007111 0.011546 0.005160 -0.001000 0.000039 0.002438 -0.000074 -0.000068 -0.000005 0.000058 -0.000287 0.000021 -0.000031 -0.000052 0.000159 0.000061 -0.000349 -0.000156 -0.000165 0.000151 -0.000141 -0.000059 -0.000049 0.000232 0.000290 0.000009 0.000156 0.1689 -0.607 0.7765 0.9293 -0.1643 -0.3306 0.3283 0.7775 0.5364 -0.0262 -0.0237 0.0498 -4.479 -4.056 8.535 -1.598 -1.447 3.045 -1.494 -1.353 2.847 1 B 11 -0.6308 0.7728 0.0694 -0.5827 -0.5309 0.6153 0.5124 0.3477 0.7852 -0.0069 -0.0036 0.0105 -3.681 -1.937 5.618 -1.314 -0.691 2.005 -1.228 -0.646 1.874 2 H 1 0.1701 -0.2379 0.9563 0.9854 0.0292 -0.168 0.012 0.9708 0.2394 -0.0083 -0.0029 0.0113 -4.431 -1.573 6.003 -1.581 -0.561 2.142 -1.478 -0.525 2.002 3 H 1 0.4021 -0.5892 0.7009 0.8987 0.1074 -0.4253 0.1753 0.8009 0.5726 -0.0354 -0.0156 0.051 -4.748 -2.098 6.847 -1.694 -0.749 2.443 -1.584 -0.7 2.284 4 C 13 0.1698 0.9014 0.3984 -0.0952 -0.3873 0.917 0.9809 -0.1937 0.02 -0.0089 -0.0059 0.0148 -4.774 -3.129 7.903 -1.703 -1.116 2.82 -1.592 -1.044 2.636 5 H 1 0.957 0.2234 -0.1849 0.2839 -0.5911 0.755 -0.0593 0.7751 0.6291 -0.4579 -0.4544 0.9123 -61.448 -60.97 122.419 -21.926 -21.756 43.682 -20.497 -20.337 40.834 6 C 13 0.9976 0.0283 0.0635 -0.0617 0.7821 0.6201 -0.0321 -0.6225 0.7819 -0.0569 -0.0024 0.0593 -30.358 -1.267 31.625 -10.833 -0.452 11.285 -10.126 -0.423 10.549 7 H 1 -0.1827 0.7941 0.5796 -0.2635 -0.6075 0.7493 0.9472 -0.0158 0.3202 -0.0207 -0.0067 0.0274 -2.777 -0.896 3.673 -0.991 -0.32 1.311 -0.926 -0.299 1.225 8 C 13 0.834 0.3481 -0.428 0.5516 -0.5443 0.6321 0.0129 0.7633 0.646 -0.0608 -0.0427 0.1034 4.398 3.086 -7.484 1.569 1.101 -2.67 1.467 1.029 -2.496 9 O 17 0.3307 -0.602 0.7268 0.9432 0.236 -0.2337 -0.0308 0.7628 0.6459 -0.3725 -0.3703 0.7428 26.955 26.795 -53.751 9.618 9.561 -19.18 8.991 8.938 -17.929 10 O 17 0.9008 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-10-10T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1250.6101016 S2=0.757935 S2-1=0. S2A=0.750044 RMSD=9.525e-09 Dipole=-3.375409,-2.3614809,2.0538919 Quadrupole=-0.8057582,-6.2729652,7.0787235,-11.6060549,8.822664,3.1959121 PG=C01 [X(C16H21B1N1O2S1)] 0 -0.4706995857 2.0772067019 0.378820003 0 -1.1621652107 3.0390584339 0.0355516972 0 0.5155211915 2.4452469467 1.0072370958 0 -0.0284943934 1.1538177719 -0.9451876246 0 -0.9134187398 0.9351253204 -1.5662361621 0 0.9637193004 1.8999590725 -1.7293476105 0 0.6477571489 2.6691631728 -2.4382017988 0 2.3945277219 1.8256484113 -1.5350653264 0 2.7593918101 0.8922961618 -0.621919507 0 3.2154073076 2.506111863 -2.1203811388 0 4.1419827723 0.7892763767 -0.3697527579 0 4.5507478183 1.7392700059 0.0073768299 0 4.2629357533 0.0046365642 0.3872785102 0 4.697125749 0.5197945309 -1.2816257624 0 0.4021565741 0.2012469521 -0.5973589654 0 -1.3482219799 1.1776804327 1.3846765322 0 -2.6110827724 0.7528190692 1.2609123134 0 -0.7049954522 0.5780463548 2.8417564421 0 -3.110209529 -0.0427389764 2.3028955022 0 -3.4033881492 1.0688594126 0.075538688 0 -2.1780297977 -0.2484658131 3.2708652598 0 -4.5216822684 -0.5307250484 2.2635167227 0 -2.857011743 1.8647440184 -0.4503757505 0 -4.3658073098 1.4913600756 0.3978054156 0 -3.6287415029 -0.1227787502 -0.8299346577 0 -2.2861247004 -1.0200926984 4.5470087714 0 -5.23302595 0.3095263911 2.2603902616 0 -4.7114364084 -1.1362703494 1.3653582494 0 -4.7379242794 -1.1459959156 3.1441689695 0 -2.7022630035 -1.1659645644 -0.9133111652 0 -4.7783816515 -0.1707877768 -1.6240942911 0 -1.518693695 -1.8066984283 4.6008467055 0 -2.1543056261 -0.3644964882 5.4210554305 0 -3.2675155807 -1.5034233687 4.634239075 0 -2.9221220833 -2.2361367183 -1.7786410183 0 -1.7964739968 -1.1434049035 -0.3035611503 0 -4.9957182557 -1.2376337734 -2.4934576527 0 -5.5136571593 0.636416149 -1.5629612894 0 -4.0674822173 -2.2749736034 -2.571837345 0 -2.1880844787 -3.0424648959 -1.8355926907 0 -5.897234393 -1.260188205 -3.1093192965 0 -4.2373409542 -3.1134110916 -3.2503717539