Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 4-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 60 61 313 (5D, 7F) def2SVP 90 90 C1[X(C13H15BNO2)] C1[X(C13H15BNO2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 212.95559999999995 0 2 AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;21,29,24,26,28,27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:1.0431,2.5305,.2203;.5929,1.2086,.468;1.4291,.1425,.3174;2.7667,.3428,-.1376;3.1895,1.6464,-.37;2.3331,2.7466,-.1867;.3512,3.3643,.3599;-.4345,1.0829,.7978;3.6602,-.775,-.362;4.2213,1.8055,-.7108;2.6926,3.7577,-.384;3.1246,-2.0814,-.1091;1.8936,-2.3019,.317;4.6738,-.6085,-.7126;3.76,-2.957,-.264;1.5015,-3.2904,.5413;-.2057,-1.5103,1.2505;-.6574,-2.6933,1.1679;-1.1104,-.6528,1.5012;.91,-1.197,.6069;-1.432,-1.3975,-1.1351;-.8009,-.3905,-.9107;-.6728,-2.3088,-1.1367;-2.5069,-1.5443,-.5857;-3.0137,-2.5185,-.4909;-3.455,-.3456,-.203;-2.801,.7671,-.1875;-4.6077,-.5004,.0318;-3.5572,1.9298,.1536;-3.9795,1.8062,1.1584;-2.8524,2.7656,.1261;-4.3706,2.0687,-.5704; /usr/local/CompChem/Gaussian/g16/g16 Output=32_COOMe_a.log chk=32_COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 12 1 1 12 1 1 12 12 1 1 1 11 1 1 14 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 0 1 1 0 0 1 1 1 3 1 1 2 0 1 1 0 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /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 1 1 1 2 2 3 3 4 4 5 5 6 8 9 9 12 12 13 13 17 17 17 18 20 21 21 21 24 24 26 26 27 29 29 29 2 6 7 3 8 4 20 5 9 6 10 11 22 12 14 13 15 16 20 18 19 20 23 22 22 23 24 25 26 27 28 29 30 31 32 1.4182 1.3698 1.0924 1.3633 1.0863 1.427 1.4655 1.39 1.4485 1.4063 1.0983 1.0911 2.2856 1.4344 1.0853 1.3212 1.0929 1.0868 1.5074 1.269 1.2715 1.3256 2.3365 2.4251 1.2095 1.186 1.2161 1.1022 1.5755 1.2908 1.1865 1.4283 1.0969 1.0938 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 4 4 12 9 9 13 12 12 16 18 18 19 17 3 3 3 13 13 17 22 22 23 8 8 20 18 21 21 25 24 24 27 26 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 9 9 9 12 12 12 13 13 13 17 17 17 18 20 20 20 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 27 29 29 29 29 29 29 6 7 7 3 8 8 4 20 20 5 9 9 6 10 10 5 11 11 22 12 14 14 13 15 15 16 20 20 19 20 20 23 13 17 22 17 22 22 23 24 24 20 21 21 21 25 26 26 27 28 28 29 30 31 32 31 32 32 119.8618 119.2125 120.9257 120.9862 117.458 121.5471 120.0312 118.403 121.5544 118.0351 121.2842 120.6793 121.7863 118.2609 119.952 119.2597 120.678 120.0546 89.9575 116.4344 120.5086 123.0542 123.8335 119.1825 116.9817 123.6737 123.2069 113.0547 112.8491 119.2295 122.3618 85.016 113.632 127.5938 79.7619 117.9935 125.7178 77.7931 107.8239 118.5435 118.2725 68.5012 139.3863 101.9633 97.4295 123.4943 123.3567 112.0227 110.7251 122.2344 127.0404 115.8671 109.3208 105.9551 109.7453 110.9259 109.465 111.3584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 20 20 2 2 2 4 4 4 3 3 9 9 3 3 5 5 4 4 10 10 2 2 4 4 14 14 9 9 15 15 12 12 12 16 16 16 19 20 18 18 18 19 19 19 17 3 3 13 13 17 17 23 23 24 24 22 24 22 22 23 23 21 21 25 25 24 28 26 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 24 24 26 26 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 20 20 20 20 20 20 5 5 5 5 9 9 9 9 6 6 6 6 22 22 12 12 12 12 13 13 13 13 20 20 20 20 20 20 18 18 20 20 20 20 20 20 23 22 22 22 22 22 22 22 22 22 22 23 23 24 24 24 24 26 26 26 26 27 27 29 29 29 3 8 3 8 5 11 5 11 4 20 4 20 22 22 5 9 5 9 13 17 22 13 17 22 6 10 6 10 12 14 12 14 1 11 1 11 20 21 13 15 13 15 16 20 16 20 3 17 22 3 17 22 23 23 3 13 22 3 13 22 21 8 21 8 21 8 21 8 20 8 20 18 18 25 26 25 26 27 28 27 28 29 29 30 31 32 0.5199 179.4581 -179.3787 -0.4405 0.819 179.8125 -179.2842 -0.2907 -2.0727 179.1413 179.0328 0.2468 125.9968 -55.0713 2.2468 -177.3246 -179.0064 1.4222 176.1182 -14.309 51.4715 -2.6484 166.9244 -127.2951 -0.925 179.4114 178.6491 -1.0145 0.3094 179.7178 -179.2507 0.1577 -0.59 -179.5899 179.068 0.0681 61.8447 145.1205 -0.576 179.9881 -179.9679 0.5962 -177.7619 -0.8921 1.6855 178.5553 2.4467 -168.2067 96.786 179.6158 8.9624 -86.0448 97.0456 -57.2935 164.8537 -25.9695 98.1864 13.0465 -177.7766 -53.6208 -61.1069 -52.0187 169.3445 -163.8483 57.5149 80.307 -58.3298 -105.0927 -34.2641 32.7478 103.5764 84.5888 -53.384 -161.8704 31.2375 -28.3837 164.7242 -18.4507 161.6499 173.3209 -6.5785 -179.7382 0.1552 59.9253 179.521 -60.1426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 330 A 313 A 530 330 1125.3776614884 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 59 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00094 0.00269 0.00285 0.00563 0.00712 0.00951 0.01184 0.01305 0.01512 0.01568 0.01623 0.01758 0.01839 0.01922 0.01976 0.02058 0.02086 0.02119 0.02167 0.02261 0.02271 0.02300 0.02453 0.02744 0.03076 0.03483 0.04757 0.07045 0.07249 0.08312 0.10180 0.10523 0.12768 0.13722 0.14288 0.15582 0.15821 0.15965 0.15997 0.16007 0.16013 0.16021 0.16050 0.16081 0.16136 0.16325 0.17353 0.17920 0.19225 0.21132 0.21734 0.21984 0.22161 0.22998 0.24129 0.24470 0.24943 0.26119 0.27503 0.29589 0.30851 0.31518 0.33440 0.33875 0.33915 0.34004 0.34398 0.34489 0.34537 0.34687 0.35176 0.35358 0.35876 0.36296 0.37088 0.38330 0.39626 0.40209 0.41542 0.41707 0.44354 0.46261 0.48232 0.48987 0.50932 0.58545 0.67293 0.99447 1.11160 -6.59123474e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.62594 2.64126 2.06276 2.64438 2.05503 2.69003 2.69392 2.66683 2.70185 2.61537 2.06499 2.06348 8.26096 2.64278 2.06102 2.58819 2.06188 2.05630 2.64665 2.27345 2.26594 2.69940 12.99273 9.76534 2.06347 2.06366 2.51957 2.06479 2.80067 2.52574 2.28555 2.67631 2.07890 2.07045 2.07777 2.09854 2.08320 2.10145 2.11508 2.07940 2.08860 2.07709 2.11685 2.08897 2.06905 2.09753 2.11633 2.12271 2.06160 2.09880 2.08366 2.10106 2.09845 1.00909 2.06967 2.09080 2.12265 2.10642 2.11135 2.06540 2.13392 2.14847 2.00079 2.10382 2.04762 2.12836 0.73897 2.05506 2.17158 0.78056 2.05289 2.01838 1.82671 2.05958 2.11352 2.11001 0.54789 1.49544 0.95063 0.81473 2.13087 2.16610 1.98578 1.98185 2.15755 2.14375 2.02839 1.93310 1.85529 1.93736 1.92310 1.89100 1.92427 -0.01344 -3.13947 3.12717 0.00114 -0.00585 -3.13982 3.13673 0.00276 0.02012 -3.09628 -3.13711 0.02967 1.23899 -1.88728 -0.00781 -3.12475 3.10900 -0.00793 3.10553 0.05814 1.37019 -0.01071 -3.05809 -1.74605 -0.01131 -3.13958 3.10535 -0.02293 0.01818 -3.13512 -3.09808 0.03181 0.01824 -3.13096 -3.13695 -0.00297 1.06208 0.96380 -0.00957 3.12791 -3.13923 -0.00175 3.12763 -0.00995 -0.00996 3.13566 0.02009 3.07399 0.89897 -3.11776 -0.06386 -2.23888 2.28706 -0.94109 3.08696 0.03947 2.30714 -0.14249 3.09320 -0.92231 -1.19681 -1.18405 1.83703 -3.00664 0.01444 0.98862 -2.27349 -2.33235 -2.39519 0.79599 0.73315 2.64741 -0.48096 -3.12040 -0.01267 0.00756 3.11529 0.03650 -3.09753 -3.13643 0.01272 -3.10067 0.03343 1.05541 -3.13879 -1.04603 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 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-0.00002 -0.00031 0.00004 -0.00024 0.00000 -0.00029 0.00017 0.00002 0.00009 -0.00006 -0.00013 -0.00005 0.00001 -0.00001 -0.00008 -0.00010 -0.00017 -0.00016 -0.00019 -0.00017 0.00001 0.00000 -0.00034 -0.00033 -0.00035 2.62595 2.64126 2.06276 2.64438 2.05505 2.69003 2.69393 2.66682 2.70185 2.61537 2.06499 2.06348 8.26142 2.64277 2.06102 2.58819 2.06188 2.05630 2.64667 2.27344 2.26593 2.69937 12.99357 9.76606 2.06349 2.06366 2.51957 2.06479 2.80068 2.52578 2.28552 2.67630 2.07890 2.07046 2.07777 2.09855 2.08319 2.10145 2.11507 2.07937 2.08864 2.07709 2.11684 2.08898 2.06906 2.09753 2.11632 2.12270 2.06159 2.09881 2.08365 2.10106 2.09845 1.00919 2.06967 2.09081 2.12264 2.10643 2.11135 2.06540 2.13392 2.14848 2.00078 2.10381 2.04764 2.12837 0.73883 2.05504 2.17157 0.78056 2.05292 2.01843 1.82667 2.05958 2.11354 2.10999 0.54786 1.49539 0.95063 0.81471 2.13085 2.16611 1.98579 1.98183 2.15758 2.14375 2.02838 1.93312 1.85530 1.93736 1.92310 1.89100 1.92424 -0.01341 -3.13941 3.12717 0.00117 -0.00586 -3.13981 3.13676 0.00281 0.02009 -3.09636 -3.13718 0.02956 1.23896 -1.88728 -0.00780 -3.12476 3.10906 -0.00790 3.10561 0.05820 1.37019 -0.01067 -3.05808 -1.74608 -0.01130 -3.13960 3.10538 -0.02291 0.01811 -3.13517 -3.09817 0.03174 0.01823 -3.13099 -3.13694 -0.00298 1.06203 0.96352 -0.00953 3.12796 -3.13921 -0.00173 3.12764 -0.00991 -0.00995 3.13568 0.02001 3.07394 0.89890 -3.11782 -0.06390 -2.23893 2.28696 -0.94112 3.08703 0.03951 2.30723 -0.14235 3.09332 -0.92215 -1.19712 -1.18407 1.83672 -3.00660 0.01419 0.98862 -2.27377 -2.33218 -2.39517 0.79608 0.73309 2.64728 -0.48101 -3.12040 -0.01268 0.00748 3.11520 0.03634 -3.09768 -3.13662 0.01255 -3.10066 0.03343 1.05507 -3.13912 -1.04638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001407 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.854762e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 8 9 9 12 12 13 13 17 17 17 18 20 21 21 21 24 24 26 26 27 29 29 29 2 6 7 3 8 4 20 5 9 6 10 11 22 12 14 13 15 16 20 18 19 20 23 22 22 23 24 25 26 27 28 29 30 31 32 1.3896 1.3977 1.0916 1.3993 1.0875 1.4235 1.4256 1.4112 1.4298 1.384 1.0927 1.0919 4.3715 1.3985 1.0906 1.3696 1.0911 1.0881 1.4005 1.2031 1.1991 1.4285 6.8755 5.1676 1.0919 1.092 1.3333 1.0926 1.4821 1.3366 1.2095 1.4162 1.1001 1.0956 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 4 4 12 9 9 13 12 12 16 18 18 19 17 3 3 3 13 13 17 22 22 23 8 8 20 18 21 21 25 24 24 27 26 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 9 9 9 12 12 12 13 13 13 17 17 17 18 20 20 20 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 27 29 29 29 29 29 29 6 7 7 3 8 8 4 20 20 5 9 9 6 10 10 5 11 11 22 12 14 14 13 15 15 16 20 20 19 20 20 23 13 17 22 17 22 22 23 24 24 20 21 21 21 25 26 26 27 28 28 29 30 31 32 31 32 32 120.2374 119.3586 120.404 121.1852 119.1408 119.6681 119.0086 121.2863 119.6894 118.5478 120.1799 121.2569 121.6222 118.1207 120.2526 119.3848 120.3817 120.2321 57.8165 118.5835 119.7943 121.6187 120.6892 120.9716 118.3388 122.2646 123.0982 114.6368 120.5402 117.3199 121.9463 42.34 117.746 124.4226 44.723 117.6218 115.6449 104.6626 118.0054 121.0956 120.8946 31.392 85.6826 54.4673 46.6803 122.0899 124.1082 113.7766 113.5518 123.6187 122.828 116.2181 110.7583 106.3004 111.0023 110.1856 108.3465 110.2525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 20 20 2 2 2 4 4 4 3 3 9 9 3 3 5 5 4 4 10 10 2 2 4 4 14 14 9 9 15 15 12 12 12 16 16 16 19 20 18 18 18 19 19 19 17 3 3 13 13 17 17 23 23 24 24 22 24 22 22 23 23 21 21 25 25 24 28 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 24 24 26 26 27 27 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 20 20 20 20 20 20 5 5 5 5 9 9 9 9 6 6 6 6 22 22 12 12 12 12 13 13 13 13 20 20 20 20 20 20 18 18 20 20 20 20 20 20 23 22 22 22 22 22 22 22 22 22 22 23 23 24 24 24 24 26 26 26 26 27 27 29 29 3 8 3 8 5 11 5 11 4 20 4 20 22 22 5 9 5 9 13 17 22 13 17 22 6 10 6 10 12 14 12 14 1 11 1 11 20 21 13 15 13 15 16 20 16 20 3 17 22 3 17 22 23 23 3 13 22 3 13 22 21 8 21 8 21 8 21 8 20 8 20 18 18 25 26 25 26 27 28 27 28 29 29 30 31 -0.77 -179.8783 179.1737 0.0654 -0.3353 -179.8987 179.7216 0.1582 1.1529 -177.4039 -179.7434 1.6997 70.9888 -108.1333 -0.4476 -179.0348 178.1328 -0.4544 177.9336 3.3314 78.5062 -0.6136 -175.2158 -100.041 -0.648 -179.8849 177.9233 -1.3135 1.0416 -179.6292 -177.5066 1.8225 1.0452 -179.3908 -179.734 -0.17 60.8525 55.2219 -0.5483 179.216 -179.8646 -0.1004 179.1997 -0.5698 -0.5706 179.6598 1.1509 176.1266 51.5073 -178.6348 -3.6591 -128.2783 131.039 -53.9204 176.8698 2.2615 132.1892 -8.1641 177.2275 -52.8447 -68.5721 -67.841 105.2539 -172.2677 0.8272 56.644 -130.2611 -133.6339 -137.2345 45.607 42.0063 151.6855 -27.557 -178.7859 -0.7258 0.4331 178.4931 2.0915 -177.4752 -179.7044 0.7289 -177.6554 1.9152 60.4703 -179.8394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0235958330 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 0 212.95559999999995 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6.177547 5.435386 4.619268 0.000000 3.543237 3.902377 4.274093 4.323774 3.993299 3.593544 3.796456 4.371512 5.258100 4.527999 3.882611 5.965961 5.910179 5.681243 6.832109 6.717343 5.699258 6.642904 5.589930 5.167594 1.091943 0.000000 4.211085 4.478961 4.295214 3.799642 3.486348 3.708998 4.824847 5.230589 4.311548 3.645119 4.022369 5.130460 5.473343 4.453343 5.815741 6.332274 6.040796 6.875458 6.283472 5.150085 1.092041 1.872093 0.000000 3.843831 3.475258 3.223336 3.398449 3.780978 3.987821 4.498994 3.930481 3.969856 4.402469 4.720112 4.289811 4.134811 4.579922 5.076168 4.819386 4.239535 4.982856 4.502671 3.653453 1.333301 2.115153 2.113164 0.000000 4.436472 3.902873 3.242674 3.221338 3.866995 4.422564 5.244809 4.429269 3.391508 4.362110 5.225657 3.530093 3.525979 3.966973 4.179626 4.160627 4.171154 4.743719 4.713597 3.418255 2.125892 3.098556 2.474521 1.092639 0.000000 3.897809 3.232402 3.280183 4.014758 4.567269 4.521712 4.360511 3.257427 4.738329 5.400902 5.332695 4.792184 4.197889 5.557248 5.642462 4.693009 3.479450 4.198570 3.500811 3.411802 2.488032 2.743948 3.479814 1.482050 2.167045 0.000000 3.750019 3.386743 3.935024 4.734813 4.991296 4.564433 3.872945 3.224930 5.702796 5.869515 5.209728 5.924715 5.311199 6.491890 6.845103 5.843618 4.207887 5.037304 3.844360 4.308202 2.766757 2.465036 3.858723 2.359215 3.314546 1.336565 0.000000 4.577798 3.593829 3.417614 4.345439 5.192310 5.295751 5.090804 3.419367 4.869105 6.055591 6.215020 4.575393 3.721349 5.793400 5.344934 3.962150 2.766074 3.227225 2.952482 3.034359 3.586201 3.947446 4.484920 2.375739 2.592248 1.209462 2.236493 0.000000 4.434725 3.912066 4.626223 5.686005 6.044827 5.510148 4.347518 3.343589 6.681260 7.010447 6.169772 6.736085 5.885564 7.570943 7.662099 6.250976 4.231156 4.946998 3.575060 4.763265 4.181766 3.805260 5.273513 3.665326 4.498181 2.337665 1.416243 2.630507 0.000000 4.128498 3.391899 4.151033 5.381276 5.858947 5.342945 4.070285 2.601833 6.399429 6.895311 6.096999 6.374450 5.399897 7.364509 7.329384 5.726650 3.460490 4.213697 2.622699 4.174136 4.659141 4.387153 5.723377 4.014651 4.723661 2.650264 2.078555 2.646388 1.100108 0.000000 4.669040 4.425580 5.349855 6.351307 6.505755 5.765839 4.331066 3.851397 7.458252 7.453436 6.266241 7.644988 6.849843 8.300438 8.606383 7.274944 5.170570 5.945472 4.386576 5.665400 4.609584 3.986821 5.680397 4.376910 5.321003 3.228177 2.019206 3.697898 1.095636 1.800688 0.000000 5.439904 4.792691 5.308477 6.371485 6.863897 6.461377 5.426411 4.210885 7.212027 7.800499 7.157717 7.097295 6.181336 8.114865 7.933150 6.385216 4.527977 5.004094 3.997477 5.202883 4.716704 4.458692 5.790308 4.040663 4.742848 2.649884 2.081071 2.619157 1.099507 1.783427 1.800927 0.000000 C13H15BNO2(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 0 212.95559999999995 AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;21,29,24,26,28,27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:-.0275,1.9893,1.5508;.0083,.6002,1.5484;.95,-.099,.7853;1.9,.6344,.0198;1.8489,2.0443,.053;.8956,2.7185,.7961;-.7836,2.5042,2.1465;-.7198,.0507,2.1405;2.8603,-.0544,-.785;2.5802,2.6003,-.5387;.8707,3.8102,.7976;2.8271,-1.4522,-.817;1.9016,-2.1464,-.0839;3.5892,.5137,-1.3642;3.5333,-2.0167,-1.4277;1.8446,-3.2329,-.0997;-.0103,-2.3558,1.385;.081,-3.5431,1.2133;-.8255,-1.9108,2.1434;.9541,-1.5238,.7383;-1.0596,1.6182,-1.9839;-1.8297,2.2155,-1.4915;-.3576,2.1309,-2.6449;-.9676,.3048,-1.7739;-.1917,-.3051,-2.2427;-1.8602,-.4565,-.8683;-2.8114,.2925,-.3021;-1.7414,-1.6403,-.6504;-3.6652,-.3681,.6146;-3.0895,-.7784,1.4575;-4.3745,.3862,.9727;-4.2023,-1.1947,.1275; 0.6459746 0.4564320 0.3693346 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= 330 330 330 330 330 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 329 329 329 329 329 MxSgAt= 32 MxSgA2= 32. 1 0.7944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C H H C H H C C H H H B H H N C H H C H C O O C H H H 13 13 13 13 13 13 1 1 13 1 1 13 13 1 1 1 11 1 1 14 13 1 1 13 1 13 17 17 13 1 1 1 0.02869 -0.02172 0.02654 -0.05093 0.03337 -0.02337 -0.00232 0.00101 0.11847 -0.00263 0.00110 -0.06089 0.07426 -0.00925 0.00232 -0.00608 0.01619 -0.00161 -0.00118 -0.00729 -0.00095 0.00024 0.00013 0.00177 -0.00011 -0.00042 -0.00040 0.00023 0.00000 0.00000 0.00000 0.00000 32.25324 -24.41562 29.83884 -57.25288 37.51653 -26.27510 -10.36673 4.51135 133.18638 -11.75303 4.92776 -68.45731 83.48255 -41.33853 10.38007 -27.16190 23.22364 -7.21467 -5.25934 -2.35652 -1.06586 1.06290 0.57784 1.99216 -0.47094 -0.47192 0.24340 -0.14066 0.00040 0.00621 0.00272 0.00831 11.50876 -8.71210 10.64724 -20.42925 13.38683 -9.37561 -3.69911 1.60976 47.52421 -4.19377 1.75835 -24.42727 29.78865 -14.75062 3.70387 -9.69204 8.28677 -2.57437 -1.87666 -0.84087 -0.38032 0.37927 0.20619 0.71085 -0.16804 -0.16839 0.08685 -0.05019 0.00014 0.00221 0.00097 0.00297 10.75852 -8.14417 9.95317 -19.09750 12.51417 -8.76443 -3.45797 1.50482 44.42620 -3.92039 1.64372 -22.83490 27.84678 -13.78905 3.46242 -9.06023 7.74657 -2.40656 -1.75433 -0.78605 -0.35553 0.35455 0.19275 0.66451 -0.15709 -0.15742 0.08119 -0.04692 0.00013 0.00207 0.00091 0.00277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.062652 0.026803 -0.050835 0.039787 -0.066350 0.031579 -0.000938 -0.002803 -0.234110 0.007529 0.003036 0.065245 -0.157718 0.039852 0.003243 -0.017985 0.001257 0.001916 0.004076 -0.031609 0.003419 0.002839 0.003105 0.001037 0.001228 0.001273 0.000976 -0.000504 0.000674 0.000567 0.000728 0.000500 -0.078933 0.042036 -0.066492 0.062243 -0.088363 0.038143 0.002214 0.006258 -0.344163 -0.005152 -0.000659 0.080849 -0.211899 -0.043342 0.002800 0.021724 -0.028025 0.001237 -0.002319 -0.062060 -0.000843 -0.002059 -0.002641 -0.004933 -0.000367 -0.000497 -0.000109 -0.001760 -0.000175 -0.000160 -0.000130 -0.000145 0.141585 -0.068839 0.117327 -0.102030 0.154713 -0.069723 -0.001276 -0.003455 0.578274 -0.002377 -0.002377 -0.146094 0.369617 0.003490 -0.006043 -0.003739 0.026768 -0.003153 -0.001758 0.093670 -0.002576 -0.000780 -0.000464 0.003896 -0.000860 -0.000776 -0.000868 0.002264 -0.000500 -0.000407 -0.000598 -0.000354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.001557 -0.005973 0.005979 -0.009131 0.006281 -0.005750 -0.011469 -0.002766 0.019190 0.005763 -0.002614 0.010567 0.020201 0.013897 0.006639 0.020534 -0.000173 0.005148 -0.004678 0.013196 -0.000217 -0.001719 0.001275 -0.000030 0.000936 -0.000330 -0.000635 -0.000113 -0.000411 -0.000366 -0.000525 -0.000310 0.068686 -0.030566 0.061480 -0.053854 0.080925 -0.034690 0.000997 -0.000087 0.310104 -0.004087 -0.001594 -0.081453 0.202347 -0.014772 -0.004090 0.003664 0.028276 -0.001169 -0.002528 0.066627 0.000945 0.002355 0.003133 0.006029 0.000594 0.000125 0.000175 0.000540 0.000003 -0.000164 -0.000031 0.000091 0.021154 -0.008802 0.022900 -0.009269 0.021785 -0.007995 0.003301 -0.000163 0.050814 -0.001586 0.000697 -0.019438 0.043416 -0.002309 -0.002746 -0.008599 -0.000942 -0.000927 0.001846 0.014586 0.000812 -0.002057 0.001348 -0.000226 0.000064 0.000014 -0.000116 0.000026 -0.000029 0.000052 -0.000021 -0.000050 0.7562 0.5905 -0.2818 -0.587 0.8025 0.1067 0.2892 0.0848 0.9535 -0.087 -0.0773 0.1643 -11.679 -10.368 22.047 -4.167 -3.699 7.867 -3.896 -3.458 7.354 1 C 13 0.2819 0.0837 0.9558 0.8861 0.3594 -0.2928 -0.368 0.9294 0.0271 -0.0786 0.0345 0.0441 -10.55 4.627 5.924 -3.765 1.651 2.114 -3.519 1.543 1.976 2 C 13 0.8114 0.4872 -0.3229 -0.497 0.8658 0.0578 0.3077 0.1136 0.9447 -0.0717 -0.0684 0.1401 -9.623 -9.178 18.801 -3.434 -3.275 6.709 -3.21 -3.062 6.271 3 C 13 0.3204 0.0638 0.9451 0.7833 0.5432 -0.3022 -0.5327 0.8372 0.124 -0.1209 0.0542 0.0667 -16.225 7.277 8.948 -5.789 2.597 3.193 -5.412 2.427 2.985 4 C 13 0.9067 0.2744 -0.3203 -0.2866 0.958 0.0095 0.3094 0.0832 0.9473 -0.093 -0.09 0.1831 -12.485 -12.081 24.565 -4.455 -4.311 8.765 -4.164 -4.03 8.194 5 C 13 0.2967 0.0781 0.9518 0.4652 0.8586 -0.2155 0.834 -0.5067 -0.2185 -0.0812 0.037 0.0442 -10.895 4.97 5.926 -3.888 1.773 2.115 -3.634 1.658 1.977 6 C 13 0.7115 0.648 -0.2716 0.2938 0.0768 0.9528 -0.6383 0.7577 0.1357 -0.0118 -7.0E-4 0.0125 -6.276 -0.375 6.651 -2.24 -0.134 2.373 -2.094 -0.125 2.219 7 H 1 0.8138 0.2357 0.5312 -0.5143 -0.1334 0.8472 -0.2705 0.9626 -0.0127 -0.0037 -0.0034 0.007 -1.953 -1.801 3.755 -0.697 -0.643 1.34 -0.652 -0.601 1.252 8 H 1 -0.2234 0.9745 0.0213 0.9207 0.2181 -0.3235 0.3199 0.0526 0.946 -0.3474 -0.3385 0.686 -46.624 -45.427 92.052 -16.637 -16.21 32.846 -15.552 -15.153 30.705 9 C 13 -0.3602 0.9329 0.0016 0.2877 0.1095 0.9515 0.8874 0.3431 -0.3078 -0.0074 -0.0038 0.0112 -3.937 -2.025 5.962 -1.405 -0.723 2.128 -1.313 -0.676 1.989 10 H 1 0.2692 0.015 0.963 0.4235 0.8962 -0.1323 0.865 -0.4434 -0.2349 -0.0028 -0.002 0.0048 -1.5 -1.065 2.566 -0.535 -0.38 0.915 -0.5 -0.355 0.856 11 H 1 0.3185 0.0588 0.9461 -0.5649 0.8133 0.1397 0.7612 0.5789 -0.2923 -0.1747 0.0702 0.1046 -23.447 9.416 14.03 -8.366 3.36 5.006 -7.821 3.141 4.68 12 C 13 0.8893 -0.3659 -0.2743 0.3256 0.9278 -0.1821 0.3212 0.0726 0.9442 -0.2284 -0.2133 0.4418 -30.655 -28.627 59.283 -10.939 -10.215 21.153 -10.226 -9.549 19.775 13 C 13 -0.1608 0.987 -0.002 0.319 0.0539 0.9462 0.934 0.1516 -0.3235 -0.0456 -0.0016 0.0472 -24.331 -0.865 25.196 -8.682 -0.309 8.991 -8.116 -0.289 8.405 14 H 1 0.3335 0.0358 0.9421 -0.6286 0.7531 0.1939 0.7025 0.6569 -0.2737 -0.0076 -0.0034 0.011 -4.052 -1.84 5.893 -1.446 -0.657 2.103 -1.352 -0.614 1.966 15 H 1 0.8748 -0.4031 -0.2687 0.3195 0.0633 0.9455 0.3641 0.913 -0.1842 -0.0286 -0.0031 0.0316 -15.244 -1.642 16.886 -5.44 -0.586 6.025 -5.085 -0.548 5.633 16 H 1 -0.0212 0.9994 0.0281 0.8398 0.0331 -0.5419 0.5425 -0.0121 0.84 -0.028 -0.017 0.045 -4.802 -2.91 7.712 -1.714 -1.038 2.752 -1.602 -0.971 2.572 17 B 11 0.6651 -0.6244 0.4096 -0.1856 0.3931 0.9006 0.7234 0.675 -0.1456 -0.0036 -0.0033 0.007 -1.941 -1.77 3.71 -0.692 -0.631 1.324 -0.647 -0.59 1.238 18 H 1 0.4106 0.8909 -0.1943 0.3691 0.0325 0.9288 0.8338 -0.4531 -0.3154 -0.0049 -0.0027 0.0076 -2.602 -1.439 4.042 -0.929 -0.514 1.442 -0.868 -0.48 1.348 19 H 1 -0.5859 0.7925 0.1692 0.7059 0.6017 -0.3738 0.398 0.0995 0.912 -0.0687 -0.0556 0.1243 -2.65 -2.146 4.796 -0.945 -0.766 1.711 -0.884 -0.716 1.6 20 N 14 -0.147 -0.3557 0.9229 -0.0337 0.9344 0.3548 0.9886 -0.0211 0.1494 -0.003 -5.0E-4 0.0036 -0.408 -0.071 0.479 -0.146 -0.025 0.171 -0.136 -0.024 0.16 21 C 13 -0.0027 0.8042 0.5944 -0.5746 -0.4877 0.6572 0.8184 -0.3398 0.4634 -0.0036 -0.0013 0.0049 -1.907 -0.701 2.607 -0.68 -0.25 0.93 -0.636 -0.234 0.87 22 H 1 0.0638 0.872 -0.4853 -0.5452 0.4378 0.7149 0.8359 0.2189 0.5033 -0.0033 -0.002 0.0053 -1.76 -1.082 2.842 -0.628 -0.386 1.014 -0.587 -0.361 0.948 23 H 1 -0.0658 0.9954 0.0703 0.7818 0.0952 -0.6162 0.62 -0.0144 0.7845 -0.0049 -0.0037 0.0087 -0.664 -0.499 1.163 -0.237 -0.178 0.415 -0.221 -0.166 0.388 24 C 13 -0.3773 0.4106 0.8301 -0.242 0.8215 -0.5164 0.8939 0.3957 0.2106 -0.0011 -7.0E-4 0.0018 -0.586 -0.364 0.951 -0.209 -0.13 0.339 -0.196 -0.122 0.317 25 H 1 -0.0824 -0.142 0.9864 0.1659 0.974 0.1541 0.9827 -0.1764 0.0567 -8.0E-4 -6.0E-4 0.0013 -0.106 -0.074 0.18 -0.038 -0.026 0.064 -0.035 -0.025 0.06 26 C 13 -0.0592 0.0993 0.9933 0.4251 0.9028 -0.065 0.9032 -0.4184 0.0957 -9.0E-4 -4.0E-4 0.0013 0.064 0.029 -0.093 0.023 0.01 -0.033 0.021 0.01 -0.031 27 O 17 0.097 0.9951 -0.0193 0.9779 -0.0989 -0.1839 0.1849 0.0011 0.9827 -0.0018 -6.0E-4 0.0024 0.128 0.043 -0.171 0.046 0.015 -0.061 0.043 0.014 -0.057 28 O 17 0.048 0.1458 0.9882 0.3726 0.9153 -0.1531 0.9268 -0.3755 0.0104 -5.0E-4 -3.0E-4 8.0E-4 -0.068 -0.045 0.113 -0.024 -0.016 0.04 -0.023 -0.015 0.038 29 C 13 0.1802 0.054 0.9821 0.3637 0.9241 -0.1175 0.9139 -0.3784 -0.1469 -4.0E-4 -3.0E-4 7.0E-4 -0.232 -0.166 0.397 -0.083 -0.059 0.142 -0.077 -0.055 0.133 30 H 1 0.0719 0.1239 0.9897 0.4223 0.8951 -0.1428 0.9036 -0.4282 -0.012 -6.0E-4 -4.0E-4 0.001 -0.322 -0.2 0.522 -0.115 -0.071 0.186 -0.107 -0.067 0.174 31 H 1 1.18873356e+00 6.92171792e-01 -9.26543332e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 6 6 1 1 6 1 1 6 6 1 1 1 5 1 1 7 6 1 1 6 1 6 8 8 6 1 1 1 -0.019019316 -0.016094593 0.006990825 -0.007912661 0.038861641 0.001274734 -0.004548277 -0.034324237 0.004658024 0.007592038 -0.019045291 -0.001067339 0.001238055 0.021982165 -0.002338859 0.022422129 -0.005797300 -0.007414629 0.000091621 -0.000632750 -0.000042317 -0.001146675 -0.003134350 -0.000201304 -0.028842596 -0.008006669 0.010435002 -0.003760166 -0.000000830 0.001128758 0.000965967 0.000213021 0.000064807 0.051971651 0.018148596 -0.019018712 -0.071985474 0.029403109 0.021724343 0.002621958 -0.000924701 -0.000677268 0.000304450 0.000432570 -0.000555818 -0.002268966 -0.000660572 -0.000197793 -0.114120082 -0.021019618 0.019947845 0.018383480 0.017713262 0.016114744 0.026582339 -0.015692514 0.008943445 0.134465222 -0.001767027 -0.037070034 0.246684213 0.026760013 -0.034110718 -0.036944235 -0.039304891 -0.033095656 -0.034643753 0.032894188 -0.020821332 -0.208010817 -0.002009098 0.065457656 0.001418563 0.004834075 0.002859184 0.035553559 -0.067640580 -0.013392434 0.010549079 0.041469999 0.003808645 -0.029068835 0.003132427 0.006859182 0.003974826 -0.004912263 -0.001273333 -0.001516002 0.001868360 0.000860561 -0.000443119 0.001410017 -0.000296385 -0.000588174 0.001843842 0.000446176 0.246684213 0.042945681 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7955 0.7939 0.7950 0.7953 0.7953 0.7952 0.7951 0.7951 0.7951 0.7949 0.7946 0.7943 0.7940 0.7940 0.7942 0.7943 0.7944 0.7945 0.7946 0.7947 0.7947 0.7946 0.7946 0.7947 0.7948 0.7947 0.7948 0.7948 0.7947 0.7948 0.7948 0.7946 0.7946 0.7944 0.7937 0.7928 0.7933 0.7932 0.7933 0.7935 0.7935 0.7932 0.7930 0.7928 0.7923 0.7922 0.7920 0.7919 0.7919 0.7920 0.7921 0.7920 0.7919 0.7919 0.7919 0.7919 0.7919 open 1 1 1 -733.679641868273 -733.679642251978 -0.000000383704 -733.679642282983 -0.000000031006 -733.679642284375 -0.000000001391 -733.679642284829 -0.000000000455 -733.679642284864 -0.000000000035 -733.679642284887 -0.000000000023 -733.679642285 7 0.7919 7.260016279791e+02 -4.088374548449e+03 1.436482373781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637906 LenY= 1572528565 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. 0.7919 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C H H C H H C C H H H B H H N C H H C H C O O C H H H 13 13 13 13 13 13 1 1 13 1 1 13 13 1 1 1 11 1 1 14 13 1 1 13 1 13 17 17 13 1 1 1 0.02501 -0.01907 0.02398 -0.04526 0.02777 -0.02017 -0.00206 0.00080 0.09643 -0.00215 0.00096 -0.05710 0.07429 -0.00789 0.00215 -0.00638 0.01867 -0.00192 -0.00195 -0.00586 0.00183 -0.00014 -0.00012 -0.00138 0.00008 0.00210 0.00047 0.00949 -0.00004 0.00003 -0.00000 0.00002 28.11424 -21.43551 26.95319 -50.88436 31.22025 -22.67772 -9.19054 3.58042 108.40857 -9.60147 4.28101 -64.19538 83.51207 -35.27744 9.61151 -28.53568 26.78088 -8.57117 -8.73712 -1.89239 2.05219 -0.62659 -0.52011 -1.54900 0.36160 2.36361 -0.28594 -5.75549 -0.04087 0.13891 -0.00600 0.09302 10.03186 -7.64872 9.61757 -18.15681 11.14016 -8.09197 -3.27941 1.27758 38.68287 -3.42604 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2.33015 2.33772 2.34671 2.36684 2.38434 2.39740 2.40541 2.42205 2.43698 2.44162 2.46890 2.49381 2.50741 2.53534 2.54237 2.55131 2.57852 2.59493 2.63085 2.63775 2.66313 2.69466 2.72102 2.72970 2.74763 2.75295 2.77047 2.79062 2.80197 2.80646 2.81490 2.83014 2.83621 2.84509 2.86569 2.88705 2.89475 2.92026 2.97821 2.99401 3.00050 3.04351 3.05074 3.07363 3.08223 3.10227 3.12858 3.18241 3.22768 3.26596 3.28980 3.31744 3.35047 3.40121 3.57051 3.65551 3.73403 3.74107 3.79530 2-A. -1.96690474e-01 8.61062715e-01 -1.75437690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4999 2.1886 -0.4459 2.2888 -92.0088 -98.2851 -99.1472 -3.5316 -8.3734 -0.8216 4.4716 -1.8048 -2.6669 -3.5316 -8.3734 -0.8216 -56.2077 28.8332 -14.2331 9.1122 -2.8889 -5.7684 -11.6380 6.2915 -9.3440 -1.1794 -2140.1146 -1513.1639 -865.0531 20.3842 -96.7317 -36.4813 32.4051 -20.4716 9.7782 -626.2281 -517.6098 -404.2575 9.3738 -19.8751 -10.6620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -733.6796423 0.791867 0. 0.75127 4.448E-9 8.014E-6 0.0254795,1.7277784,-1.7532579,-6.4157839,-3.1972395,-0.0273413 C01 [X(C13H15B1N1O2)] 0.047696 0.6067669 -0.6636668 0.000007286 -0.000000657 -0.000004488 0.000007804 -0.000010222 0.000003113 0.000005124 -0.000004274 -0.000001862 -0.000001057 0.000004353 -0.000001825 0.000001290 -0.000005417 0.000000797 -0.000003506 0.000003499 0.000002559 -0.000001006 -0.000000007 0.000000822 -0.000013004 0.000004921 0.000008166 0.000000380 -0.000003660 0.000001732 0.000000567 -0.000001055 0.000000757 0.000000434 -0.000000020 0.000001133 0.000001001 0.000002163 -0.000002340 0.000007117 -0.000000043 -0.000007955 -0.000000667 -0.000000771 -0.000000253 0.000000382 -0.000000486 -0.000000690 -0.000001358 0.000000514 0.000000825 0.000005088 0.000002976 -0.000007861 0.000001005 0.000005223 0.000000901 0.000000428 -0.000000762 0.000000514 -0.000012209 0.000000968 0.000012470 -0.000012433 -0.000017296 -0.000007819 -0.000000019 0.000017908 -0.000003975 0.000008048 0.000004252 0.000004020 0.000001944 -0.000000042 0.000002876 0.000001124 -0.000000314 -0.000002149 0.000007158 -0.000040822 0.000026419 -0.000014978 0.000018321 -0.000001548 0.000000022 0.000020327 -0.000021573 0.000007838 -0.000005037 -0.000002891 -0.000001036 0.000001672 0.000000167 -0.000000927 0.000002002 0.000001319 -0.000001841 0.000001787 -0.000001357 212.95559999999995 AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;21,29,24,26,28,27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:.8244,2.3652,.0904;.4485,1.3052,.9067;1.0509,.0481,.7852;2.0834,-.1325,-.178;2.4543,.9657,-.983;1.8314,2.1959,-.864;.3252,3.3295,.2017;-.3385,1.4562,1.6419;2.7018,-1.4116,-.3376;3.2463,.8188,-1.7214;2.1298,3.0276,-1.5054;2.2546,-2.4744,.4538;1.2533,-2.2907,1.37;3.4964,-1.5414,-1.0733;2.6902,-3.47,.3552;.877,-3.1021,1.9898;-.4591,-1.0138,2.5077;-.7417,-2.0369,3.0741;-1.0169,.0106,2.7857;.6293,-1.0551,1.5836;-.6586,.3383,-2.628;-1.1584,1.3089,-2.6495;.0851,.1272,-3.3993;-.9352,-.5578,-1.6802;-.431,-1.5259,-1.6318;-1.9058,-.334,-.5828;-2.5245,.8488,-.6499;-2.1178,-1.1358,.2975;-3.4274,1.1432,.4008;-2.908,1.1506,1.3705;-3.8381,2.1356,.1843;-4.2351,.3987,.4464; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 90 C1[X(C13H15BNO2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.95559999999995 AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;21,29,24,26,28,27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:.8244,2.3652,.0904;.4485,1.3052,.9067;1.0509,.0481,.7852;2.0834,-.1325,-.178;2.4543,.9657,-.983;1.8314,2.1959,-.864;.3252,3.3295,.2017;-.3385,1.4562,1.6419;2.7018,-1.4116,-.3376;3.2463,.8188,-1.7214;2.1298,3.0276,-1.5054;2.2546,-2.4744,.4538;1.2533,-2.2907,1.37;3.4964,-1.5414,-1.0733;2.6902,-3.47,.3552;.877,-3.1021,1.9898;-.4591,-1.0138,2.5077;-.7417,-2.0369,3.0741;-1.0169,.0106,2.7857;.6293,-1.0551,1.5836;-.6586,.3383,-2.628;-1.1584,1.3089,-2.6495;.0851,.1272,-3.3993;-.9352,-.5578,-1.6802;-.431,-1.5259,-1.6318;-1.9058,-.334,-.5828;-2.5245,.8488,-.6499;-2.1178,-1.1358,.2975;-3.4274,1.1432,.4008;-2.908,1.1506,1.3705;-3.8381,2.1356,.1843;-4.2351,.3987,.4464; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 12 1 1 12 1 1 12 12 1 1 1 11 1 1 14 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 0 1 1 0 0 1 1 1 3 1 1 2 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "32_COOMe_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 8 9 9 12 12 13 13 17 17 17 18 20 21 21 21 24 24 26 26 27 29 29 29 2 6 7 3 8 4 20 5 9 6 10 11 22 12 14 13 15 16 20 18 19 20 23 22 22 23 24 25 26 27 28 29 30 31 32 1.3896 1.3977 1.0916 1.3993 1.0875 1.4235 1.4256 1.4112 1.4298 1.384 1.0927 1.0919 4.3715 1.3985 1.0906 1.3696 1.0911 1.0881 1.4005 1.2031 1.1991 1.4285 6.8755 5.1676 1.0919 1.092 1.3333 1.0926 1.4821 1.3366 1.2095 1.4162 1.1001 1.0956 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 4 4 12 9 9 13 12 12 16 18 18 19 17 3 3 3 13 13 17 22 22 23 8 8 20 18 21 21 25 24 24 27 26 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 9 9 9 12 12 12 13 13 13 17 17 17 18 20 20 20 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 27 29 29 29 29 29 29 6 7 7 3 8 8 4 20 20 5 9 9 6 10 10 5 11 11 22 12 14 14 13 15 15 16 20 20 19 20 20 23 13 17 22 17 22 22 23 24 24 20 21 21 21 25 26 26 27 28 28 29 30 31 32 31 32 32 120.2374 119.3586 120.404 121.1852 119.1408 119.6681 119.0086 121.2863 119.6894 118.5478 120.1799 121.2569 121.6222 118.1207 120.2526 119.3848 120.3817 120.2321 57.8165 118.5835 119.7943 121.6187 120.6892 120.9716 118.3388 122.2646 123.0982 114.6368 120.5402 117.3199 121.9463 42.34 117.746 124.4226 44.723 117.6218 115.6449 104.6626 118.0054 121.0956 120.8946 31.392 85.6826 54.4673 46.6803 122.0899 124.1082 113.7766 113.5518 123.6187 122.828 116.2181 110.7583 106.3004 111.0023 110.1856 108.3465 110.2525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 20 20 2 2 2 4 4 4 3 3 9 9 3 3 5 5 4 4 10 10 2 2 4 4 14 14 9 9 15 15 12 12 12 16 16 16 19 20 18 18 18 19 19 19 17 3 3 13 13 17 17 23 23 24 24 22 24 22 22 23 23 21 21 25 25 24 28 26 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 24 24 26 26 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 20 20 20 20 20 20 5 5 5 5 9 9 9 9 6 6 6 6 22 22 12 12 12 12 13 13 13 13 20 20 20 20 20 20 18 18 20 20 20 20 20 20 23 22 22 22 22 22 22 22 22 22 22 23 23 24 24 24 24 26 26 26 26 27 27 29 29 29 3 8 3 8 5 11 5 11 4 20 4 20 22 22 5 9 5 9 13 17 22 13 17 22 6 10 6 10 12 14 12 14 1 11 1 11 20 21 13 15 13 15 16 20 16 20 3 17 22 3 17 22 23 23 3 13 22 3 13 22 21 8 21 8 21 8 21 8 20 8 20 18 18 25 26 25 26 27 28 27 28 29 29 30 31 32 -0.77 -179.8783 179.1737 0.0654 -0.3353 -179.8987 179.7216 0.1582 1.1529 -177.4039 -179.7434 1.6997 70.9888 -108.1333 -0.4476 -179.0348 178.1328 -0.4544 177.9336 3.3314 78.5062 -0.6136 -175.2158 -100.041 -0.648 -179.8849 177.9233 -1.3135 1.0416 -179.6292 -177.5066 1.8225 1.0452 -179.3908 -179.734 -0.17 60.8525 55.2219 -0.5483 179.216 -179.8646 -0.1004 179.1997 -0.5698 -0.5706 179.6598 1.1509 176.1266 51.5073 -178.6348 -3.6591 -128.2783 131.039 -53.9204 176.8698 2.2615 132.1892 -8.1641 177.2275 -52.8447 -68.5721 -67.841 105.2539 -172.2677 0.8272 56.644 -130.2611 -133.6339 -137.2345 45.607 42.0063 151.6855 -27.557 -178.7859 -0.7258 0.4331 178.4931 2.0915 -177.4752 -179.7044 0.7289 -177.6554 1.9152 60.4703 -179.8394 -59.9329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00087 0.00236 0.00261 0.00319 0.00561 0.00718 0.01023 0.01110 0.01203 0.01291 0.01376 0.01527 0.01619 0.01806 0.01826 0.01982 0.02014 0.02076 0.02207 0.02246 0.02255 0.02364 0.02512 0.02558 0.02869 0.03281 0.03797 0.05218 0.05986 0.06789 0.07774 0.08216 0.08431 0.10171 0.10838 0.10941 0.11133 0.11562 0.11730 0.11991 0.12177 0.12287 0.12823 0.13335 0.14314 0.15796 0.16666 0.18562 0.18958 0.18993 0.19097 0.19382 0.19996 0.21597 0.22257 0.24198 0.24881 0.25923 0.26170 0.27683 0.28826 0.30284 0.33110 0.34458 0.34637 0.35384 0.35603 0.36155 0.36370 0.36597 0.36598 0.36614 0.36797 0.36859 0.37044 0.37386 0.37667 0.38535 0.40005 0.41065 0.41658 0.43774 0.45928 0.48719 0.49849 0.51455 0.52127 0.66010 0.90700 Angle between quadratic step and forces= 75.78 degrees. 1 2 0.00025293 0.00000004 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.62594 2.64126 2.06276 2.64438 2.05503 2.69003 2.69392 2.66683 2.70185 2.61537 2.06499 2.06348 8.26096 2.64278 2.06102 2.58819 2.06188 2.05630 2.64665 2.27345 2.26594 2.69940 12.99273 9.76534 2.06347 2.06366 2.51957 2.06479 2.80067 2.52574 2.28555 2.67631 2.07890 2.07045 2.07777 2.09854 2.08320 2.10145 2.11508 2.07940 2.08860 2.07709 2.11685 2.08897 2.06905 2.09753 2.11633 2.12271 2.06160 2.09880 2.08366 2.10106 2.09845 1.00909 2.06967 2.09080 2.12265 2.10642 2.11135 2.06540 2.13392 2.14847 2.00079 2.10382 2.04762 2.12836 0.73897 2.05506 2.17158 0.78056 2.05289 2.01838 1.82671 2.05958 2.11352 2.11001 0.54789 1.49544 0.95063 0.81473 2.13087 2.16610 1.98578 1.98185 2.15755 2.14375 2.02839 1.93310 1.85529 1.93736 1.92310 1.89100 1.92427 -0.01344 -3.13947 3.12717 0.00114 -0.00585 -3.13982 3.13673 0.00276 0.02012 -3.09628 -3.13711 0.02967 1.23899 -1.88728 -0.00781 -3.12475 3.10900 -0.00793 3.10553 0.05814 1.37019 -0.01071 -3.05809 -1.74605 -0.01131 -3.13958 3.10535 -0.02293 0.01818 -3.13512 -3.09808 0.03181 0.01824 -3.13096 -3.13695 -0.00297 1.06208 0.96380 -0.00957 3.12791 -3.13923 -0.00175 3.12763 -0.00995 -0.00996 3.13566 0.02009 3.07399 0.89897 -3.11776 -0.06386 -2.23888 2.28706 -0.94109 3.08696 0.03947 2.30714 -0.14249 3.09320 -0.92231 -1.19681 -1.18405 1.83703 -3.00664 0.01444 0.98862 -2.27349 -2.33235 -2.39519 0.79599 0.73315 2.64741 -0.48096 -3.12040 -0.01267 0.00756 3.11529 0.03650 -3.09753 -3.13643 0.01272 -3.10067 0.03343 1.05541 -3.13879 -1.04603 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00004 -0.00007 -0.00007 -0.00003 -0.00002 -0.00000 -0.00000 -0.00004 -0.00020 0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00003 0.00016 0.00011 0.00012 0.00019 0.00013 0.00015 -0.00041 -0.00000 -0.00021 0.00001 -0.00020 -0.00004 -0.00025 0.00032 0.00022 0.00005 -0.00005 -0.00026 0.00000 0.00007 0.00007 -0.00021 -0.00020 -0.00012 -0.00011 -0.00012 -0.00011 0.00004 0.00003 -0.00046 -0.00046 -0.00050 2.62595 2.64125 2.06276 2.64438 2.05507 2.69002 2.69392 2.66681 2.70186 2.61537 2.06499 2.06348 8.26172 2.64276 2.06102 2.58819 2.06188 2.05630 2.64667 2.27344 2.26593 2.69936 12.99332 9.76619 2.06352 2.06367 2.51958 2.06479 2.80068 2.52581 2.28550 2.67629 2.07890 2.07046 2.07777 2.09856 2.08318 2.10145 2.11506 2.07937 2.08865 2.07710 2.11683 2.08899 2.06906 2.09753 2.11632 2.12270 2.06159 2.09882 2.08365 2.10106 2.09845 1.00919 2.06967 2.09081 2.12265 2.10643 2.11135 2.06540 2.13393 2.14848 2.00077 2.10379 2.04764 2.12838 0.73880 2.05503 2.17156 0.78059 2.05294 2.01837 1.82670 2.05953 2.11360 2.10997 0.54785 1.49526 0.95051 0.81485 2.13083 2.16613 1.98579 1.98181 2.15760 2.14375 2.02837 1.93312 1.85530 1.93736 1.92309 1.89101 1.92423 -0.01343 -3.13943 3.12717 0.00117 -0.00583 -3.13981 3.13677 0.00279 0.02009 -3.09634 -3.13718 0.02957 1.23898 -1.88725 -0.00778 -3.12474 3.10906 -0.00790 3.10556 0.05812 1.37022 -0.01070 -3.05814 -1.74604 -0.01131 -3.13961 3.10537 -0.02292 0.01814 -3.13516 -3.09814 0.03174 0.01822 -3.13098 -3.13695 -0.00297 1.06203 0.96360 -0.00955 3.12793 -3.13922 -0.00173 3.12764 -0.00992 -0.00995 3.13567 0.02005 3.07400 0.89896 -3.11779 -0.06385 -2.23889 2.28707 -0.94106 3.08713 0.03958 2.30726 -0.14231 3.09334 -0.92217 -1.19722 -1.18405 1.83682 -3.00663 0.01424 0.98858 -2.27373 -2.33203 -2.39498 0.79605 0.73310 2.64715 -0.48096 -3.12034 -0.01260 0.00735 3.11509 0.03638 -3.09764 -3.13655 0.01261 -3.10063 0.03345 1.05494 -3.13925 -1.04653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001209 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.142784e-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 1 1 1 2 2 3 3 4 4 5 5 6 8 9 9 12 12 13 13 17 17 17 18 20 21 21 21 24 24 26 26 27 29 29 29 2 6 7 3 8 4 20 5 9 6 10 11 22 12 14 13 15 16 20 18 19 20 23 22 22 23 24 25 26 27 28 29 30 31 32 1.3896 1.3977 1.0916 1.3993 1.0875 1.4235 1.4256 1.4112 1.4298 1.384 1.0927 1.0919 4.3715 1.3985 1.0906 1.3696 1.0911 1.0881 1.4005 1.2031 1.1991 1.4285 6.8755 5.1676 1.0919 1.092 1.3333 1.0926 1.4821 1.3366 1.2095 1.4162 1.1001 1.0956 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 4 4 12 9 9 13 12 12 16 18 18 19 17 3 3 3 13 13 17 22 22 23 8 8 20 18 21 21 25 24 24 27 26 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 9 9 9 12 12 12 13 13 13 17 17 17 18 20 20 20 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 27 29 29 29 29 29 29 6 7 7 3 8 8 4 20 20 5 9 9 6 10 10 5 11 11 22 12 14 14 13 15 15 16 20 20 19 20 20 23 13 17 22 17 22 22 23 24 24 20 21 21 21 25 26 26 27 28 28 29 30 31 32 31 32 32 120.2374 119.3586 120.404 121.1852 119.1408 119.6681 119.0086 121.2863 119.6894 118.5478 120.1799 121.2569 121.6222 118.1207 120.2526 119.3848 120.3817 120.2321 57.8165 118.5835 119.7943 121.6187 120.6892 120.9716 118.3388 122.2646 123.0982 114.6368 120.5402 117.3199 121.9463 42.34 117.746 124.4226 44.723 117.6218 115.6449 104.6626 118.0054 121.0956 120.8946 31.392 85.6826 54.4673 46.6803 122.0899 124.1082 113.7766 113.5518 123.6187 122.828 116.2181 110.7583 106.3004 111.0023 110.1856 108.3465 110.2525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 20 20 2 2 2 4 4 4 3 3 9 9 3 3 5 5 4 4 10 10 2 2 4 4 14 14 9 9 15 15 12 12 12 16 16 16 19 20 18 18 18 19 19 19 17 3 3 13 13 17 17 23 23 24 24 22 24 22 22 23 23 21 21 25 25 24 28 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 24 24 26 26 27 27 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 20 20 20 20 20 20 5 5 5 5 9 9 9 9 6 6 6 6 22 22 12 12 12 12 13 13 13 13 20 20 20 20 20 20 18 18 20 20 20 20 20 20 23 22 22 22 22 22 22 22 22 22 22 23 23 24 24 24 24 26 26 26 26 27 27 29 29 3 8 3 8 5 11 5 11 4 20 4 20 22 22 5 9 5 9 13 17 22 13 17 22 6 10 6 10 12 14 12 14 1 11 1 11 20 21 13 15 13 15 16 20 16 20 3 17 22 3 17 22 23 23 3 13 22 3 13 22 21 8 21 8 21 8 21 8 20 8 20 18 18 25 26 25 26 27 28 27 28 29 29 30 31 -0.77 -179.8783 179.1737 0.0654 -0.3353 -179.8987 179.7216 0.1582 1.1529 -177.4039 -179.7434 1.6997 70.9888 -108.1333 -0.4476 -179.0348 178.1328 -0.4544 177.9336 3.3314 78.5062 -0.6136 -175.2158 -100.041 -0.648 -179.8849 177.9233 -1.3135 1.0416 -179.6292 -177.5066 1.8225 1.0452 -179.3908 -179.734 -0.17 60.8525 55.2219 -0.5483 179.216 -179.8646 -0.1004 179.1997 -0.5698 -0.5706 179.6598 1.1509 176.1266 51.5073 -178.6348 -3.6591 -128.2783 131.039 -53.9204 176.8698 2.2615 132.1892 -8.1641 177.2275 -52.8447 -68.5721 -67.841 105.2539 -172.2677 0.8272 56.644 -130.2611 -133.6339 -137.2345 45.607 42.0063 151.6855 -27.557 -178.7859 -0.7258 0.4331 178.4931 2.0915 -177.4752 -179.7044 0.7289 -177.6554 1.9152 60.4703 -179.8394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 330 A 313 A 313 530 330 61 60 1192.2371937796 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262893757 0.000000 1.389589 0.000000 2.429588 1.399347 0.000000 2.809865 2.432386 1.423501 0.000000 2.401522 2.776574 2.436792 1.411223 0.000000 1.397697 2.416746 2.818103 2.440306 1.383993 0.000000 1.091565 2.147043 3.410997 3.901369 3.394706 2.165489 0.000000 2.141329 1.087477 2.155746 3.420729 3.863935 3.396227 2.454310 0.000000 4.239370 3.742621 2.473232 1.429757 2.475810 3.748167 5.330819 4.624541 0.000000 3.396992 3.869248 3.420040 2.153909 1.092743 2.152535 4.305182 4.956647 2.680740 0.000000 2.165570 3.407565 3.910043 3.427857 2.151655 1.091947 2.502394 4.297315 4.625791 2.484332 0.000000 5.059574 4.213455 2.814560 2.431726 3.733471 4.871050 6.121427 4.856524 1.398498 4.069449 5.841786 0.000000 4.847499 3.713917 2.419253 2.782684 4.193221 5.045173 5.814884 4.080092 2.405577 4.816415 6.109053 1.369611 0.000000 4.873968 4.616686 3.458464 2.187089 2.716610 4.096767 5.950486 5.573558 1.090644 2.460369 4.788577 2.178205 3.400396 0.000000 6.131881 5.303949 3.904943 3.433857 4.639143 5.858783 7.200650 5.924153 2.171817 4.797427 6.781912 1.091099 2.117794 2.531786 0.000000 5.787985 4.558625 3.377073 3.869527 5.279397 6.092823 6.698257 4.730374 3.406496 5.895747 7.166498 2.156634 1.088147 4.321981 2.468769 0.000000 4.348367 2.960618 2.524877 3.801891 4.958997 5.188126 4.979708 2.620221 4.271487 5.913898 6.256279 3.703558 2.420156 5.361753 4.536942 2.532602 0.000000 5.543760 4.157454 3.577684 4.710024 5.974122 6.328139 6.179606 3.796861 4.887573 6.859748 7.407220 4.004407 2.635971 5.950466 4.606902 2.220432 1.203060 0.000000 4.024769 2.711865 2.877373 4.291362 5.211943 5.119368 4.415142 1.964318 5.060279 6.256345 6.117002 4.723961 3.528993 6.137633 5.635925 3.729436 1.199082 2.085956 0.000000 3.737106 2.462178 1.425563 2.463492 3.741863 4.243135 4.607293 2.692039 2.848360 4.613353 5.334981 2.435640 1.400549 3.938988 3.404006 2.101478 1.428460 2.250625 2.300198 0.000000 3.700963 3.828075 3.828328 3.707055 3.576236 3.572404 4.233421 4.425354 4.427235 4.037428 4.033258 5.088740 5.152751 4.818175 5.883589 5.959676 5.314459 6.177547 5.435386 4.619268 0.000000 3.543237 3.902377 4.274093 4.323774 3.993299 3.593544 3.796456 4.371512 5.258100 4.527999 3.882611 5.965961 5.910179 5.681243 6.832109 6.717343 5.699258 6.642904 5.589930 5.167594 1.091943 0.000000 4.211085 4.478961 4.295214 3.799642 3.486348 3.708998 4.824847 5.230589 4.311548 3.645119 4.022369 5.130460 5.473343 4.453343 5.815741 6.332274 6.040796 6.875458 6.283472 5.150085 1.092041 1.872093 0.000000 3.843831 3.475258 3.223336 3.398449 3.780978 3.987821 4.498994 3.930481 3.969856 4.402469 4.720112 4.289811 4.134811 4.579922 5.076168 4.819386 4.239535 4.982856 4.502671 3.653453 1.333301 2.115153 2.113164 0.000000 4.436472 3.902873 3.242674 3.221338 3.866995 4.422564 5.244809 4.429269 3.391508 4.362110 5.225657 3.530093 3.525979 3.966973 4.179626 4.160627 4.171154 4.743719 4.713597 3.418255 2.125892 3.098556 2.474521 1.092639 0.000000 3.897809 3.232402 3.280183 4.014758 4.567269 4.521712 4.360511 3.257427 4.738329 5.400902 5.332695 4.792184 4.197889 5.557248 5.642462 4.693009 3.479450 4.198570 3.500811 3.411802 2.488032 2.743948 3.479814 1.482050 2.167045 0.000000 3.750019 3.386743 3.935024 4.734813 4.991296 4.564433 3.872945 3.224930 5.702796 5.869515 5.209728 5.924715 5.311199 6.491890 6.845103 5.843618 4.207887 5.037304 3.844360 4.308202 2.766757 2.465036 3.858723 2.359215 3.314546 1.336565 0.000000 4.577798 3.593829 3.417614 4.345439 5.192310 5.295751 5.090804 3.419367 4.869105 6.055591 6.215020 4.575393 3.721349 5.793400 5.344934 3.962150 2.766074 3.227225 2.952482 3.034359 3.586201 3.947446 4.484920 2.375739 2.592248 1.209462 2.236493 0.000000 4.434725 3.912066 4.626223 5.686005 6.044827 5.510148 4.347518 3.343589 6.681260 7.010447 6.169772 6.736085 5.885564 7.570943 7.662099 6.250976 4.231156 4.946998 3.575060 4.763265 4.181766 3.805260 5.273513 3.665326 4.498181 2.337665 1.416243 2.630507 0.000000 4.128498 3.391899 4.151033 5.381276 5.858947 5.342945 4.070285 2.601833 6.399429 6.895311 6.096999 6.374450 5.399897 7.364509 7.329384 5.726650 3.460490 4.213697 2.622699 4.174136 4.659141 4.387153 5.723377 4.014651 4.723661 2.650264 2.078555 2.646388 1.100108 0.000000 4.669040 4.425580 5.349855 6.351307 6.505755 5.765839 4.331066 3.851397 7.458252 7.453436 6.266241 7.644988 6.849843 8.300438 8.606383 7.274944 5.170570 5.945472 4.386576 5.665400 4.609584 3.986821 5.680397 4.376910 5.321003 3.228177 2.019206 3.697898 1.095636 1.800688 0.000000 5.439904 4.792691 5.308477 6.371485 6.863897 6.461377 5.426411 4.210885 7.212027 7.800499 7.157717 7.097295 6.181336 8.114865 7.933150 6.385216 4.527977 5.004094 3.997477 5.202883 4.716704 4.458692 5.790308 4.040663 4.742848 2.649884 2.081071 2.619157 1.099507 1.783427 1.800927 0.000000 C13H15BNO2(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 0 212.95559999999995 AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;21,29,24,26,28,27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:-.0275,1.9893,1.5508;.0083,.6002,1.5484;.95,-.099,.7853;1.9,.6344,.0198;1.8489,2.0443,.053;.8956,2.7185,.7961;-.7836,2.5042,2.1465;-.7198,.0507,2.1405;2.8603,-.0544,-.785;2.5802,2.6003,-.5387;.8707,3.8102,.7976;2.8271,-1.4522,-.817;1.9016,-2.1464,-.0839;3.5892,.5137,-1.3642;3.5333,-2.0167,-1.4277;1.8446,-3.2329,-.0997;-.0103,-2.3558,1.385;.081,-3.5431,1.2133;-.8255,-1.9108,2.1434;.9541,-1.5238,.7383;-1.0596,1.6182,-1.9839;-1.8297,2.2155,-1.4915;-.3576,2.1309,-2.6449;-.9676,.3048,-1.7739;-.1917,-.3051,-2.2427;-1.8602,-.4565,-.8683;-2.8114,.2925,-.3021;-1.7414,-1.6403,-.6504;-3.6652,-.3681,.6146;-3.0895,-.7784,1.4575;-4.3745,.3862,.9727;-4.2023,-1.1947,.1275; 0.6459746 0.4564320 0.3693346 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= 329 329 329 329 329 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -733.679642284879 -733.679642285 1 0.7919 7.260016275063e+02 -4.088374551632e+03 1.436482377437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637906 LenY= 1572528565 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. 0.7919 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9635 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.09D-14 1.01D-09 XBig12= 2.49D+02 5.42D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.09D-14 1.01D-09 XBig12= 3.80D+01 7.76D-01. 96 vectors produced by pass 2 Test12= 3.09D-14 1.01D-09 XBig12= 1.26D+00 1.21D-01. 96 vectors produced by pass 3 Test12= 3.09D-14 1.01D-09 XBig12= 2.11D-02 1.65D-02. 96 vectors produced by pass 4 Test12= 3.09D-14 1.01D-09 XBig12= 2.02D-04 1.42D-03. 96 vectors produced by pass 5 Test12= 3.09D-14 1.01D-09 XBig12= 1.65D-06 1.29D-04. 96 vectors produced by pass 6 Test12= 3.09D-14 1.01D-09 XBig12= 1.37D-08 1.01D-05. 62 vectors produced by pass 7 Test12= 3.09D-14 1.01D-09 XBig12= 1.12D-10 6.93D-07. 14 vectors produced by pass 8 Test12= 3.09D-14 1.01D-09 XBig12= 9.95D-13 6.20D-08. 3 vectors produced by pass 9 Test12= 3.09D-14 1.01D-09 XBig12= 1.01D-14 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 751 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.269 0.471 204.869 -42.225 -5.963 122.905 170.249 -1.795 239.543 -49.086 -6.464 145.506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C H H C H H C C H H H B H H N C H H C H C O O C H H H 13 13 13 13 13 13 1 1 13 1 1 13 13 1 1 1 11 1 1 14 13 1 1 13 1 13 17 17 13 1 1 1 0.02501 -0.01907 0.02398 -0.04526 0.02777 -0.02017 -0.00206 0.00080 0.09643 -0.00215 0.00096 -0.05710 0.07429 -0.00789 0.00215 -0.00638 0.01867 -0.00192 -0.00195 -0.00586 0.00183 -0.00014 -0.00012 -0.00138 0.00008 0.00210 0.00047 0.00949 -0.00004 0.00003 -0.00000 0.00002 28.11424 -21.43550 26.95311 -50.88433 31.22026 -22.67772 -9.19054 3.58042 108.40854 -9.60147 4.28101 -64.19548 83.51228 -35.27742 9.61154 -28.53575 26.78085 -8.57116 -8.73711 -1.89239 2.05236 -0.62664 -0.52017 -1.54914 0.36164 2.36368 -0.28595 -5.75544 -0.04087 0.13891 -0.00600 0.09302 10.03186 -7.64872 9.61754 -18.15680 11.14017 -8.09197 -3.27941 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-0.226582 -0.018353 0.005337 0.032663 -0.037105 0.007935 -0.007286 -0.090581 -0.005965 -0.000659 -0.000718 0.001924 -0.001607 -0.003281 -0.002018 0.005629 -0.000560 -0.000697 -0.000387 -0.000552 0.060057 -0.025153 0.055759 -0.043182 0.063216 -0.028429 0.001991 -0.001605 0.229215 -0.001142 0.000041 -0.068017 0.179536 0.006270 -0.003774 -0.014059 0.030436 -0.004168 0.003274 0.073926 0.003166 -0.000113 0.000322 -0.002684 0.000327 0.001227 0.000915 -0.006297 -0.000777 -0.000982 -0.000553 -0.000674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.000060 -0.003808 -0.002964 -0.003605 0.002341 -0.002055 -0.006837 -0.004033 -0.011031 0.006395 -0.000012 0.015308 -0.017074 0.026401 0.005149 0.002815 -0.002937 0.003087 -0.001945 -0.007494 0.000040 -0.001475 -0.000723 -0.001889 -0.000182 0.000698 0.000284 -0.002561 -0.000293 -0.000474 -0.000236 0.000005 0.105178 -0.043920 0.102435 -0.083809 0.109937 -0.052927 -0.003459 -0.002605 0.425457 -0.002566 -0.003153 -0.118837 0.346881 -0.009853 -0.004228 0.012867 0.046946 0.000526 -0.006193 0.135845 0.008967 0.000666 0.001012 -0.001868 0.003062 0.005198 0.002799 -0.005561 -0.000169 -0.000713 -0.000190 0.000069 0.006340 0.002827 -0.001046 0.003427 0.003631 -0.000518 0.005705 0.003314 -0.023987 -0.004790 0.000065 -0.000902 -0.023831 -0.022443 -0.003787 -0.000099 -0.012698 -0.001875 0.001300 -0.008462 0.000681 0.000037 -0.001446 -0.002004 -0.001334 0.001614 0.001063 -0.003037 -0.000063 0.000057 0.000031 -0.000041 0.4062 0.8435 -0.3514 0.6651 -0.5366 -0.5193 0.6266 0.0227 0.779 -0.0768 -0.0681 0.1448 -10.301 -9.136 19.437 -3.675 -3.26 6.936 -3.436 -3.048 6.484 1 C 13 0.6303 0.0022 0.7764 0.6229 0.5954 -0.5074 -0.4634 0.8034 0.3739 -0.0608 0.0254 0.0354 -8.159 3.415 4.744 -2.911 1.219 1.693 -2.722 1.139 1.582 2 C 13 0.6417 0.5705 -0.5126 -0.4359 0.8212 0.3683 0.6311 -0.0129 0.7756 -0.0713 -0.0678 0.1391 -9.569 -9.1 18.668 -3.414 -3.247 6.661 -3.192 -3.035 6.227 3 C 13 0.6362 -0.0021 0.7715 0.4176 0.8418 -0.3421 0.6487 -0.5398 -0.5365 -0.1123 0.0507 0.0616 -15.07 6.803 8.268 -5.378 2.427 2.95 -5.027 2.269 2.758 4 C 13 0.7677 0.1941 -0.6107 -0.164 0.9808 0.1055 0.6195 0.0192 0.7848 -0.0761 -0.074 0.1501 -10.215 -9.925 20.14 -3.645 -3.541 7.187 -3.407 -3.311 6.718 5 C 13 0.6238 0.0163 0.7814 0.1701 0.973 -0.1561 0.7629 -0.2303 -0.6041 -0.0707 0.0325 0.0382 -9.486 4.359 5.127 -3.385 1.555 1.829 -3.164 1.454 1.71 6 C 13 0.349 0.885 -0.3081 0.6312 0.021 0.7753 0.6927 -0.4651 -0.5513 -0.0105 -7.0E-4 0.0111 -5.591 -0.357 5.949 -1.995 -0.128 2.123 -1.865 -0.119 1.984 7 H 1 0.7377 0.1213 0.6641 0.4414 0.6577 -0.6104 -0.5108 0.7435 0.4317 -0.0039 -0.0033 0.0072 -2.077 -1.757 3.834 -0.741 -0.627 1.368 -0.693 -0.586 1.279 8 H 1 -0.4104 0.8337 0.3694 0.6542 0.5514 -0.5177 0.6353 -0.0292 0.7717 -0.2975 -0.2829 0.5804 -39.923 -37.96 77.883 -14.246 -13.545 27.791 -13.317 -12.662 25.979 9 C 13 -0.5674 0.728 0.3848 0.5866 0.0293 0.8094 0.5779 0.685 -0.4437 -0.0064 -0.0032 0.0096 -3.425 -1.694 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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) 0 2-A -733.6796423 0.791867 0. 0.75127 2.226E-9 8.025E-6 0.2568134 0.2734968 -733.4061455 -733.4052013 -733.4695133 0.0254781,1.7277789,-1.7532569,-6.4157829,-3.1972404,-0.0273405 C01 [X(C13H15B1N1O2)] 0.0476954 0.6067654 -0.6636656 -0.1216469 -0.1271927 -0.0133406 -0.09387 -0.1159325 0.0917523 0.0095531 0.1170089 -0.156281 -0.0806754 -0.0441414 -0.0561245 0.0364592 0.0033929 -0.0342168 -0.0790781 -0.0097487 -0.0630166 0.067022 0.2667051 -0.1513857 0.0290128 0.2041094 -0.177598 -0.0552381 -0.3328054 0.2223459 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AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;21,29,24,26,28,27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:.8244,2.3652,.0904;.4485,1.3052,.9067;1.0509,.0481,.7852;2.0834,-.1325,-.178;2.4543,.9657,-.983;1.8314,2.1959,-.864;.3252,3.3295,.2017;-.3385,1.4562,1.6419;2.7018,-1.4116,-.3376;3.2463,.8188,-1.7214;2.1298,3.0276,-1.5054;2.2546,-2.4744,.4538;1.2533,-2.2907,1.37;3.4964,-1.5414,-1.0733;2.6902,-3.47,.3552;.877,-3.1021,1.9898;-.4591,-1.0138,2.5077;-.7417,-2.0369,3.0741;-1.0169,.0106,2.7857;.6293,-1.0551,1.5836;-.6586,.3383,-2.628;-1.1584,1.3089,-2.6495;.0851,.1272,-3.3993;-.9352,-.5578,-1.6802;-.431,-1.5259,-1.6318;-1.9058,-.334,-.5828;-2.5245,.8488,-.6499;-2.1178,-1.1358,.2975;-3.4274,1.1432,.4008;-2.908,1.1506,1.3705;-3.8381,2.1356,.1843;-4.2351,.3987,.4464; Gaussian 16 4-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C13H15BNO2)] 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 0 212.95559999999995 AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;21,29,24,26,28,27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:.8244,2.3652,.0904;.4485,1.3052,.9067;1.0509,.0481,.7852;2.0834,-.1325,-.178;2.4543,.9657,-.983;1.8314,2.1959,-.864;.3252,3.3295,.2017;-.3385,1.4562,1.6419;2.7018,-1.4116,-.3376;3.2463,.8188,-1.7214;2.1298,3.0276,-1.5054;2.2546,-2.4744,.4538;1.2533,-2.2907,1.37;3.4964,-1.5414,-1.0733;2.6902,-3.47,.3552;.877,-3.1021,1.9898;-.4591,-1.0138,2.5077;-.7417,-2.0369,3.0741;-1.0169,.0106,2.7857;.6293,-1.0551,1.5836;-.6586,.3383,-2.628;-1.1584,1.3089,-2.6495;.0851,.1272,-3.3993;-.9352,-.5578,-1.6802;-.431,-1.5259,-1.6318;-1.9058,-.334,-.5828;-2.5245,.8488,-.6499;-2.1178,-1.1358,.2975;-3.4274,1.1432,.4008;-2.908,1.1506,1.3705;-3.8381,2.1356,.1843;-4.2351,.3987,.4464; chk=32_COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 12 1 1 12 1 1 12 12 1 1 1 11 1 1 14 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 0 1 1 0 0 1 1 1 3 1 1 2 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "32_COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 837 A 737 A 737 1122 837 61 60 1192.2371937796 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262893757 0.000000 1.389589 0.000000 2.429588 1.399347 0.000000 2.809865 2.432386 1.423501 0.000000 2.401522 2.776574 2.436792 1.411223 0.000000 1.397697 2.416746 2.818103 2.440306 1.383993 0.000000 1.091565 2.147043 3.410997 3.901369 3.394706 2.165489 0.000000 2.141329 1.087477 2.155746 3.420729 3.863935 3.396227 2.454310 0.000000 4.239370 3.742621 2.473232 1.429757 2.475810 3.748167 5.330819 4.624541 0.000000 3.396992 3.869248 3.420040 2.153909 1.092743 2.152535 4.305182 4.956647 2.680740 0.000000 2.165570 3.407565 3.910043 3.427857 2.151655 1.091947 2.502394 4.297315 4.625791 2.484332 0.000000 5.059574 4.213455 2.814560 2.431726 3.733471 4.871050 6.121427 4.856524 1.398498 4.069449 5.841786 0.000000 4.847499 3.713917 2.419253 2.782684 4.193221 5.045173 5.814884 4.080092 2.405577 4.816415 6.109053 1.369611 0.000000 4.873968 4.616686 3.458464 2.187089 2.716610 4.096767 5.950486 5.573558 1.090644 2.460369 4.788577 2.178205 3.400396 0.000000 6.131881 5.303949 3.904943 3.433857 4.639143 5.858783 7.200650 5.924153 2.171817 4.797427 6.781912 1.091099 2.117794 2.531786 0.000000 5.787985 4.558625 3.377073 3.869527 5.279397 6.092823 6.698257 4.730374 3.406496 5.895747 7.166498 2.156634 1.088147 4.321981 2.468769 0.000000 4.348367 2.960618 2.524877 3.801891 4.958997 5.188126 4.979708 2.620221 4.271487 5.913898 6.256279 3.703558 2.420156 5.361753 4.536942 2.532602 0.000000 5.543760 4.157454 3.577684 4.710024 5.974122 6.328139 6.179606 3.796861 4.887573 6.859748 7.407220 4.004407 2.635971 5.950466 4.606902 2.220432 1.203060 0.000000 4.024769 2.711865 2.877373 4.291362 5.211943 5.119368 4.415142 1.964318 5.060279 6.256345 6.117002 4.723961 3.528993 6.137633 5.635925 3.729436 1.199082 2.085956 0.000000 3.737106 2.462178 1.425563 2.463492 3.741863 4.243135 4.607293 2.692039 2.848360 4.613353 5.334981 2.435640 1.400549 3.938988 3.404006 2.101478 1.428460 2.250625 2.300198 0.000000 3.700963 3.828075 3.828328 3.707055 3.576236 3.572404 4.233421 4.425354 4.427235 4.037428 4.033258 5.088740 5.152751 4.818175 5.883589 5.959676 5.314459 6.177547 5.435386 4.619268 0.000000 3.543237 3.902377 4.274093 4.323774 3.993299 3.593544 3.796456 4.371512 5.258100 4.527999 3.882611 5.965961 5.910179 5.681243 6.832109 6.717343 5.699258 6.642904 5.589930 5.167594 1.091943 0.000000 4.211085 4.478961 4.295214 3.799642 3.486348 3.708998 4.824847 5.230589 4.311548 3.645119 4.022369 5.130460 5.473343 4.453343 5.815741 6.332274 6.040796 6.875458 6.283472 5.150085 1.092041 1.872093 0.000000 3.843831 3.475258 3.223336 3.398449 3.780978 3.987821 4.498994 3.930481 3.969856 4.402469 4.720112 4.289811 4.134811 4.579922 5.076168 4.819386 4.239535 4.982856 4.502671 3.653453 1.333301 2.115153 2.113164 0.000000 4.436472 3.902873 3.242674 3.221338 3.866995 4.422564 5.244809 4.429269 3.391508 4.362110 5.225657 3.530093 3.525979 3.966973 4.179626 4.160627 4.171154 4.743719 4.713597 3.418255 2.125892 3.098556 2.474521 1.092639 0.000000 3.897809 3.232402 3.280183 4.014758 4.567269 4.521712 4.360511 3.257427 4.738329 5.400902 5.332695 4.792184 4.197889 5.557248 5.642462 4.693009 3.479450 4.198570 3.500811 3.411802 2.488032 2.743948 3.479814 1.482050 2.167045 0.000000 3.750019 3.386743 3.935024 4.734813 4.991296 4.564433 3.872945 3.224930 5.702796 5.869515 5.209728 5.924715 5.311199 6.491890 6.845103 5.843618 4.207887 5.037304 3.844360 4.308202 2.766757 2.465036 3.858723 2.359215 3.314546 1.336565 0.000000 4.577798 3.593829 3.417614 4.345439 5.192310 5.295751 5.090804 3.419367 4.869105 6.055591 6.215020 4.575393 3.721349 5.793400 5.344934 3.962150 2.766074 3.227225 2.952482 3.034359 3.586201 3.947446 4.484920 2.375739 2.592248 1.209462 2.236493 0.000000 4.434725 3.912066 4.626223 5.686005 6.044827 5.510148 4.347518 3.343589 6.681260 7.010447 6.169772 6.736085 5.885564 7.570943 7.662099 6.250976 4.231156 4.946998 3.575060 4.763265 4.181766 3.805260 5.273513 3.665326 4.498181 2.337665 1.416243 2.630507 0.000000 4.128498 3.391899 4.151033 5.381276 5.858947 5.342945 4.070285 2.601833 6.399429 6.895311 6.096999 6.374450 5.399897 7.364509 7.329384 5.726650 3.460490 4.213697 2.622699 4.174136 4.659141 4.387153 5.723377 4.014651 4.723661 2.650264 2.078555 2.646388 1.100108 0.000000 4.669040 4.425580 5.349855 6.351307 6.505755 5.765839 4.331066 3.851397 7.458252 7.453436 6.266241 7.644988 6.849843 8.300438 8.606383 7.274944 5.170570 5.945472 4.386576 5.665400 4.609584 3.986821 5.680397 4.376910 5.321003 3.228177 2.019206 3.697898 1.095636 1.800688 0.000000 5.439904 4.792691 5.308477 6.371485 6.863897 6.461377 5.426411 4.210885 7.212027 7.800499 7.157717 7.097295 6.181336 8.114865 7.933150 6.385216 4.527977 5.004094 3.997477 5.202883 4.716704 4.458692 5.790308 4.040663 4.742848 2.649884 2.081071 2.619157 1.099507 1.783427 1.800927 0.000000 C13H15BNO2(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 0 212.95559999999995 AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;21,29,24,26,28,27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:-.0275,1.9893,1.5508;.0083,.6002,1.5484;.95,-.099,.7853;1.9,.6344,.0198;1.8489,2.0443,.053;.8956,2.7185,.7961;-.7836,2.5042,2.1465;-.7198,.0507,2.1405;2.8603,-.0544,-.785;2.5802,2.6003,-.5387;.8707,3.8102,.7976;2.8271,-1.4522,-.817;1.9016,-2.1464,-.0839;3.5892,.5137,-1.3642;3.5333,-2.0167,-1.4277;1.8446,-3.2329,-.0997;-.0103,-2.3558,1.385;.081,-3.5431,1.2133;-.8255,-1.9108,2.1434;.9541,-1.5238,.7383;-1.0596,1.6182,-1.9839;-1.8297,2.2155,-1.4915;-.3576,2.1309,-2.6449;-.9676,.3048,-1.7739;-.1917,-.3051,-2.2427;-1.8602,-.4565,-.8683;-2.8114,.2925,-.3021;-1.7414,-1.6403,-.6504;-3.6652,-.3681,.6146;-3.0895,-.7784,1.4575;-4.3745,.3862,.9727;-4.2023,-1.1947,.1275; 0.6459746 0.4564320 0.3693346 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= 832 831 832 832 832 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -734.103939819959 -734.194825426524 -0.090885606565 -734.475423980090 -0.280598553567 -734.475978279386 -0.000554299295 -734.476027633491 -0.000049354106 -734.476043118229 -0.000015484737 -734.476043711858 -0.000000593630 -734.476043886329 -0.000000174470 -734.476043940058 -0.000000053729 -734.476043969847 -0.000000029790 -734.476043987569 -0.000000017722 -734.476043993651 -0.000000006082 -734.476043995425 -0.000000001774 -734.476043995891 -0.000000000466 -734.476043996136 -0.000000000244 -734.476043996201 -0.000000000066 -734.476043996 16 0.7904 7.305595264362e+02 -4.094465583579e+03 1.437219108743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571444888 LenY= 1570743482 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. 0.7904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C H H C H H C C H H H B H H N C H H C H C O O C H H H 13 13 13 13 13 13 1 1 13 1 1 13 13 1 1 1 11 1 1 14 13 1 1 13 1 13 17 17 13 1 1 1 0.00889 -0.01006 0.00819 -0.02579 0.01028 -0.01026 -0.00202 0.00078 0.03370 -0.00207 0.00091 -0.03154 0.02416 -0.00778 0.00204 -0.00632 0.00679 -0.00204 -0.00212 -0.00950 0.00064 -0.00015 -0.00012 -0.00077 0.00006 0.00136 0.00028 0.00794 -0.00002 0.00003 -0.00000 0.00002 9.99132 -11.30426 9.21255 -28.99724 11.55827 -11.53609 -9.04563 3.47395 37.88873 -9.27389 4.05478 -35.46055 27.15672 -34.75632 9.10971 -28.24574 9.74061 -9.11582 -9.48733 -3.07053 0.71729 -0.66460 -0.53368 -0.86120 0.28092 1.53035 -0.17119 -4.81296 -0.02198 0.14097 -0.01001 0.08761 3.56515 -4.03364 3.28727 -10.34694 4.12428 -4.11636 -3.22771 1.23959 13.51964 -3.30915 1.44685 -12.65321 9.69019 -12.40192 3.25057 -10.07878 3.47569 -3.25275 -3.38531 -1.09564 0.25595 -0.23715 -0.19043 -0.30730 0.10024 0.54607 -0.06108 -1.71738 -0.00784 0.05030 -0.00357 0.03126 3.33275 -3.77070 3.07298 -9.67244 3.85543 -3.84803 -3.01730 1.15879 12.63832 -3.09344 1.35253 -11.82837 9.05851 -11.59346 3.03867 -9.42176 3.24912 -3.04071 -3.16463 -1.02422 0.23926 -0.22169 -0.17802 -0.28726 0.09370 0.51047 -0.05710 -1.60543 -0.00733 0.04702 -0.00334 0.02922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.014214 -0.006674 0.013544 -0.010800 0.010772 -0.004497 0.003848 -0.000875 0.065539 0.000135 0.001362 -0.021720 0.048431 0.012080 -0.001451 -0.018112 0.006983 -0.003683 0.003890 0.016946 0.002928 0.000751 0.000380 0.000695 0.001248 0.001988 0.001053 0.000312 0.001338 0.001681 0.000943 0.001223 -0.075755 0.031833 -0.071049 0.054358 -0.075240 0.033236 -0.006103 0.002551 -0.303062 0.000876 -0.001286 0.090247 -0.233879 -0.019159 0.005260 0.031276 -0.038936 0.007733 -0.007280 -0.096894 -0.006302 -0.000697 -0.000731 0.002064 -0.001578 -0.003420 -0.001995 0.005959 -0.000564 -0.000700 -0.000387 -0.000550 0.061541 -0.025160 0.057505 -0.043558 0.064468 -0.028738 0.002254 -0.001676 0.237523 -0.001011 -0.000075 -0.068527 0.185448 0.007079 -0.003810 -0.013163 0.031953 -0.004050 0.003390 0.079948 0.003374 -0.000055 0.000351 -0.002759 0.000330 0.001432 0.000942 -0.006271 -0.000774 -0.000980 -0.000556 -0.000672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.000360 -0.003712 -0.003199 -0.003849 0.002489 -0.002144 -0.006671 -0.003898 -0.011972 0.006231 0.000045 0.014999 -0.018122 0.026070 0.005117 0.003076 -0.003121 0.002927 -0.001902 -0.008423 0.000015 -0.001461 -0.000719 -0.001896 -0.000177 0.000829 0.000256 -0.002482 -0.000279 -0.000458 -0.000227 0.000014 0.107962 -0.044323 0.105814 -0.084868 0.111966 -0.053178 -0.002858 -0.002807 0.441675 -0.002362 -0.003183 -0.119533 0.356551 -0.007978 -0.004567 0.014057 0.049876 0.000584 -0.005882 0.144774 0.009453 0.000721 0.001008 -0.002059 0.003006 0.005468 0.002780 -0.006393 -0.000170 -0.000713 -0.000190 0.000066 0.006472 0.002643 -0.001332 0.003549 0.003577 -0.000470 0.005585 0.003205 -0.024201 -0.004636 0.000013 -0.000456 -0.024285 -0.022308 -0.003739 -0.000455 -0.013483 -0.001811 0.001254 -0.009532 0.000685 0.000071 -0.001442 -0.001989 -0.001288 0.001778 0.001001 -0.003150 -0.000065 0.000050 0.000030 -0.000039 0.417 0.8344 -0.3604 0.6586 -0.5506 -0.5129 0.6264 0.0235 0.7792 -0.0784 -0.0702 0.1485 -10.516 -9.414 19.931 -3.753 -3.359 7.112 -3.508 -3.14 6.648 1 C 13 0.6309 0.0031 0.7758 0.6152 0.6072 -0.5028 -0.4727 0.7945 0.3812 -0.0612 0.0259 0.0353 -8.212 3.473 4.738 -2.93 1.239 1.691 -2.739 1.159 1.58 2 C 13 0.6551 0.5451 -0.5231 -0.4153 0.8383 0.3533 0.6311 -0.0142 0.7755 -0.0736 -0.07 0.1436 -9.878 -9.397 19.275 -3.525 -3.353 6.878 -3.295 -3.134 6.43 3 C 13 0.6366 -0.0017 0.7712 0.4148 0.8438 -0.3405 0.6502 -0.5366 -0.5379 -0.1136 0.051 0.0626 -15.246 6.848 8.398 -5.44 2.444 2.996 -5.085 2.284 2.801 4 C 13 0.7786 0.1159 -0.6167 -0.1028 0.9931 0.0569 0.6191 0.0191 0.7851 -0.0776 -0.0753 0.1528 -10.406 -10.104 20.51 -3.713 -3.605 7.319 -3.471 -3.37 6.841 5 C 13 0.6237 0.0163 0.7815 0.1969 0.9642 -0.1773 0.7565 -0.2645 -0.5982 -0.0712 0.0329 0.0383 -9.553 4.413 5.14 -3.409 1.575 1.834 -3.186 1.472 1.714 6 C 13 0.3474 0.8862 -0.3066 0.6297 0.0218 0.7765 0.6948 -0.4628 -0.5505 -0.0106 1.0E-4 0.0106 -5.682 0.05 5.632 -2.028 0.018 2.01 -1.895 0.017 1.879 7 H 1 0.6938 0.0607 0.7176 0.5053 0.6689 -0.5452 -0.513 0.7409 0.4334 -0.0041 -0.003 0.0071 -2.198 -1.604 3.802 -0.784 -0.572 1.357 -0.733 -0.535 1.268 8 H 1 -0.4068 0.8367 0.3666 0.6562 0.5469 -0.5199 0.6355 -0.029 0.7715 -0.3078 -0.2944 0.6023 -41.31 -39.508 80.818 -14.74 -14.097 28.838 -13.779 -13.178 26.958 9 C 13 -0.5617 0.7316 0.3863 0.5875 0.024 0.8089 0.5825 0.6813 -0.4432 -0.0064 -0.0029 0.0092 -3.391 -1.528 4.919 -1.21 -0.545 1.755 -1.131 -0.51 1.641 10 H 1 0.6243 -0.0287 0.7807 0.0139 0.9996 0.0256 0.7811 0.0052 -0.6244 -0.0026 -0.0013 0.0039 -1.398 -0.686 2.084 -0.499 -0.245 0.744 -0.466 -0.229 0.695 11 H 1 0.6365 -0.0357 0.7705 0.6576 -0.4969 -0.5663 0.4031 0.867 -0.2928 -0.1673 0.0699 0.0974 -22.444 9.377 13.067 -8.009 3.346 4.663 -7.487 3.128 4.359 12 C 13 0.7606 -0.1325 -0.6355 0.129 0.9903 -0.0522 0.6363 -0.0423 0.7703 -0.2463 -0.235 0.4813 -33.056 -31.529 64.585 -11.795 -11.25 23.046 -11.026 -10.517 21.543 13 C 13 -0.3794 0.8585 0.3451 0.6371 -0.028 0.7702 0.6709 0.5121 -0.5363 -0.0396 0.0013 0.0384 -21.154 0.688 20.466 -7.548 0.246 7.303 -7.056 0.23 6.827 14 H 1 0.6234 -0.0212 0.7816 -0.6083 0.6148 0.5019 0.4912 0.7884 -0.3704 -0.0074 -0.0029 0.0102 -3.922 -1.523 5.445 -1.399 -0.544 1.943 -1.308 -0.508 1.816 15 H 1 0.7668 -0.0432 -0.6404 0.6386 -0.0494 0.768 0.0648 0.9978 0.0102 -0.03 -0.0014 0.0315 -16.02 -0.771 16.791 -5.716 -0.275 5.992 -5.344 -0.257 5.601 16 H 1 -0.2985 0.8854 0.3564 0.737 0.4511 -0.5033 0.6064 -0.1124 0.7872 -0.0433 -0.029 0.0723 -7.416 -4.964 12.379 -2.646 -1.771 4.417 -2.474 -1.656 4.129 17 B 11 0.6913 -0.2493 -0.6782 0.6872 -0.0633 0.7237 0.2233 0.9664 -0.1276 -0.0053 -0.0033 0.0086 -2.834 -1.78 4.614 -1.011 -0.635 1.647 -0.945 -0.594 1.539 18 H 1 0.1457 0.9887 -0.0348 0.6797 -0.0745 0.7297 0.7189 -0.13 -0.6828 -0.0076 -0.0022 0.0098 -4.058 -1.183 5.24 -1.448 -0.422 1.87 -1.353 -0.395 1.748 19 H 1 0.7635 0.2328 -0.6024 -0.1551 0.9716 0.1789 0.6269 -0.0432 0.7779 -0.0999 -0.0973 0.1972 -3.851 -3.753 7.604 -1.374 -1.339 2.713 -1.285 -1.252 2.536 20 N 14 0.4903 0.7107 -0.5045 -0.5219 0.703 0.4831 0.698 0.0264 0.7156 -0.0068 -0.0058 0.0126 -0.909 -0.784 1.693 -0.325 -0.28 0.604 -0.303 -0.261 0.565 21 C 13 0.5461 0.7932 -0.2693 -0.1102 0.3867 0.9156 0.8304 -0.4703 0.2987 -0.0017 -1.0E-4 0.0018 -0.921 -0.06 0.981 -0.329 -0.021 0.35 -0.307 -0.02 0.327 22 H 1 0.0105 0.8243 0.566 0.8259 0.3119 -0.4696 0.5637 -0.4725 0.6775 -0.0017 -5.0E-4 0.0022 -0.923 -0.248 1.171 -0.329 -0.088 0.418 -0.308 -0.083 0.391 23 H 1 0.4385 0.3628 0.8223 0.7394 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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)|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) GINC-NODO02 NSF 2024-07-04T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-734.476044 S2=0.790449 S2-1=0. S2A=0.751189 RMSD=8.640e-09 Dipole=0.0934981,0.614094,-0.6671729 Quadrupole=-0.2785536,1.8062831,-1.5277295,-6.5113601,-3.37429,-0.1932758 PG=C01 [X(C13H15B1N1O2)] 0 0.824378474 2.3651657783 0.0904492658 0 0.4484662296 1.3052426709 0.9066671008 0 1.050894192 0.0480666551 0.7851712601 0 2.0833745425 -0.1324718963 -0.1780233501 0 2.4542667766 0.9657091494 -0.9830004976 0 1.8313577345 2.1958502085 -0.8639519409 0 0.3251636781 3.3294926202 0.2016828313 0 -0.3384736328 1.4562410843 1.641875026 0 2.7018022744 -1.4116464492 -0.3375998617 0 3.2462785527 0.8188277686 -1.7213982034 0 2.129751278 3.0275911807 -1.5054473009 0 2.2545850433 -2.4744418046 0.4537656994 0 1.2533077922 -2.2906880099 1.3700148649 0 3.4964409765 -1.5414190734 -1.0732709165 0 2.6901741439 -3.4699570281 0.3552296071 0 0.8769756406 -3.1020565808 1.9897879174 0 -0.4591190516 -1.0138380819 2.5077338118 0 -0.7417104151 -2.0369414591 3.0740861036 0 -1.0169053078 0.0105708444 2.7856894958 0 0.6293417885 -1.055135117 1.5835872282 0 -0.658599628 0.3383109263 -2.6279623105 0 -1.1583959508 1.3089185121 -2.6495284414 0 0.0850693475 0.1272361111 -3.3992976309 0 -0.9352313407 -0.5577668049 -1.6802222261 0 -0.4309890932 -1.5258844769 -1.6317762079 0 -1.9058378163 -0.3340128342 -0.5828022285 0 -2.5245326187 0.8488301202 -0.6499303476 0 -2.1178154104 -1.1358128879 0.2975269373 0 -3.427366465 1.1432185092 0.400769562 0 -2.9080036089 1.1505865577 1.3705355336 0 -3.8380715273 2.1356315912 0.1843070406 0 -4.2351485986 0.3986932158 0.4464391781