Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 4-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 72 73 365 (5D, 7F) def2SVP 105 105 C1[X(C14H17BNO4)] C1[X(C14H17BNO4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 256.96509999999995 0 2 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;30,34,22,24,25,26,27,29,28/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBHCHC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:-2.1685,-.3975,-1.0568;-3.2997,.2979,-.7136;-3.7812,.2813,.6075;-3.0574,-.4723,1.5476;-1.9296,-1.157,1.1724;-1.4546,-1.1416,-.13;-4.6805,.8283,.8911;-1.7484,-.3717,-2.0588;-3.8099,.8686,-1.491;-3.3798,-.5317,2.5886;-1.3515,-1.7575,1.8718;.3782,-1.9886,-1.9297;.7287,-2.615,.4682;1.5072,-2.7151,-1.755;.0588,-1.6195,-2.9057;1.7212,-3.0779,-.3278;.7201,-2.7863,1.5471;2.2036,-3.0161,-2.5432;2.5913,-3.6521,.0035;-.247,-1.8456,-.494;2.0099,-.1225,-1.0967;2.0776,.8546,-.5957;3.0308,1.3245,-.8735;.927,1.7065,-1.0735;2.1048,.6327,.8998;.1363,1.3974,-1.9261;3.1016,.5029,1.5545;.8697,.571,1.4114;.9007,2.8837,-.4438;-.1823,3.7418,-.7619;-.0488,4.6432,-.1538;-.1779,4.0001,-1.8305;-1.1404,3.2587,-.5205;.7798,.328,2.8039;-.2838,.3994,3.0574;1.1643,-.6738,3.0455;1.3596,1.0716,3.3688; /usr/local/CompChem/Gaussian/g16/g16 Output=26_2COOMe_a.log chk=26_2COOMe_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 33 34 35 36 37 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 8 11 12 12 12 12 13 13 13 14 14 14 16 17 21 22 22 22 24 24 25 25 28 29 30 30 30 34 34 34 2 6 8 3 9 4 7 5 10 6 11 20 26 35 14 15 20 21 16 17 20 16 18 21 19 36 22 23 24 25 26 29 27 28 34 30 31 32 33 35 36 37 1.3715 1.3865 1.0869 1.4062 1.091 1.4056 1.09 1.3717 1.0914 1.3865 1.0881 1.4443 2.5883 2.6829 1.3539 1.0912 1.5725 2.6151 1.3539 1.0925 1.5715 1.4881 1.094 2.7217 1.0939 2.6278 1.1001 1.0985 1.5093 1.512 1.2031 1.3353 1.1997 1.3383 1.4163 1.4179 1.0955 1.0995 1.0998 1.0957 1.0999 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 5 14 14 15 15 20 16 16 17 12 12 16 16 18 13 13 14 13 6 6 12 12 21 21 21 23 23 24 22 22 26 22 22 27 8 25 24 29 29 29 31 31 32 28 28 28 35 35 36 11 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 11 12 12 12 12 12 13 13 13 14 14 14 14 14 16 16 16 17 20 20 20 21 22 22 22 22 22 22 24 24 24 25 25 25 26 28 29 30 30 30 30 30 30 34 34 34 34 34 34 35 36 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 26 35 15 20 20 21 21 17 20 20 16 18 18 21 21 14 19 19 36 12 13 13 22 23 24 25 24 25 25 26 29 29 27 28 28 24 34 30 31 32 33 32 33 33 35 36 37 36 37 37 34 34 121.9797 122.5122 115.4634 120.764 118.2047 121.0299 117.2814 121.3964 121.322 120.5373 121.0032 118.4587 122.2166 122.4481 115.3324 117.221 121.5773 121.1839 104.5053 92.9656 122.7501 105.2205 132.0282 103.07 83.8205 122.1926 105.2236 132.5754 111.9959 125.8421 122.1618 88.4928 108.5888 112.0288 125.77 122.2012 115.8315 127.3588 127.1133 105.5237 144.8079 108.5485 108.0733 108.7356 109.8752 107.2963 114.1858 125.4693 111.3012 123.2179 124.7915 111.6064 123.59 133.6674 116.2495 116.2795 106.2827 110.9284 110.5067 110.2261 110.2315 108.6597 106.131 110.4917 110.8411 110.3574 110.4203 108.5972 103.3929 123.2199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 14 14 21 21 22 22 1 1 -1 -2 172.4692 estimate D2E/DX2|estimate D2E/DX2 167.227 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 8 8 2 2 8 8 2 6 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 4 6 1 1 5 5 1 5 15 15 20 20 14 14 15 15 21 21 15 20 17 17 20 20 16 20 16 16 17 17 12 12 18 18 21 21 16 16 16 18 18 18 13 12 12 12 21 21 23 23 25 25 21 21 23 23 24 24 22 29 22 26 22 27 25 25 25 24 24 24 28 36 37 28 35 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 28 28 28 29 29 29 34 34 34 34 34 34 2 2 2 2 6 6 6 6 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 20 20 20 20 26 35 14 14 14 14 20 20 20 20 20 20 21 21 16 16 16 16 17 17 20 20 20 20 16 16 16 16 16 16 22 22 22 22 22 22 36 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 26 26 29 29 28 28 34 34 34 30 30 30 35 35 35 36 36 36 3 9 3 9 5 20 5 20 26 26 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 35 35 12 13 12 13 24 34 16 18 16 18 6 13 6 13 6 13 22 22 14 19 14 19 36 36 6 12 6 12 13 19 13 19 13 19 23 24 25 23 24 25 34 23 24 25 26 29 26 29 26 29 27 28 27 28 27 28 8 8 30 30 34 34 35 36 37 31 32 33 11 11 11 17 17 17 0.0383 179.6044 -177.418 2.1481 -0.0636 -178.544 177.5605 -0.9198 97.5004 -80.1098 -0.005 -179.8538 -179.5588 0.5924 0.0 -179.6768 179.8489 0.1721 -0.028 -179.3832 179.6568 0.3017 0.0586 178.5454 179.4566 -2.0567 -74.6771 105.9265 -5.065 174.0727 176.5146 -4.3477 36.0629 -113.7341 179.2637 -0.6004 -0.3794 179.7566 179.1526 -0.1337 -0.4433 -179.7296 101.5989 -77.6874 83.8734 -47.8996 -179.9472 0.0025 -0.8759 179.0738 109.4851 -69.298 -178.6621 0.6265 0.2706 179.5592 0.8629 -179.0889 -179.2673 0.7809 69.6236 -110.3281 107.1052 -127.7633 -8.0581 -15.776 109.3555 -130.9393 37.699 -157.8781 -38.7536 85.7014 -4.9239 176.2867 113.3563 -65.4332 -126.0516 55.159 91.4977 -87.2723 -25.7239 155.5061 -147.7421 33.4878 68.5833 -112.7649 -176.7813 4.3972 178.3172 -0.4702 175.0791 -65.2721 55.1629 179.4512 -60.7261 59.855 68.9532 -50.7833 -170.8567 -39.6073 77.4596 -161.3756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 385 A 365 A 619 385 1584.6466229725 37 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 55 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00112 0.00159 0.00229 0.00312 0.00432 0.00493 0.00531 0.00857 0.00953 0.01163 0.01426 0.01454 0.01542 0.01635 0.01771 0.01809 0.01912 0.01968 0.01998 0.02040 0.02102 0.02146 0.02189 0.02280 0.02313 0.02466 0.02592 0.02774 0.03245 0.03700 0.03893 0.04007 0.04991 0.05130 0.06075 0.06435 0.06830 0.07901 0.08604 0.08906 0.09188 0.10052 0.10251 0.10651 0.11523 0.11969 0.12914 0.13742 0.15418 0.15963 0.15999 0.16003 0.16017 0.16037 0.16054 0.16117 0.18165 0.19109 0.20190 0.21039 0.21671 0.22125 0.22787 0.23869 0.24595 0.25048 0.25169 0.25955 0.27717 0.30842 0.31011 0.31374 0.32414 0.33172 0.33630 0.33717 0.33775 0.33804 0.34113 0.34199 0.34233 0.34361 0.34424 0.34615 0.34668 0.34712 0.34811 0.34994 0.36259 0.38154 0.39830 0.42464 0.42774 0.42900 0.43741 0.45000 0.45907 0.48437 0.50786 0.54986 0.56797 0.59992 1.00624 1.05884 -4.46339245e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.59044 2.62675 2.05727 2.66047 2.06246 2.65785 2.05963 2.59170 2.06227 2.62704 2.05678 2.72452 4.36748 5.83453 2.55569 2.06297 2.97352 5.20042 2.55661 2.06436 2.97258 2.81562 2.06805 5.71386 2.06742 5.57163 2.07506 2.07517 2.85023 2.86414 2.27640 2.51927 2.26586 2.52351 2.68378 2.68014 2.06993 2.07716 2.07866 2.07105 2.07756 2.07722 2.12689 2.13371 2.02204 2.11090 2.06030 2.11198 2.04526 2.11999 2.11794 2.10590 2.11142 2.06585 2.13193 2.13648 2.01475 2.04549 2.11614 2.12081 2.50152 1.16920 2.15236 1.83459 2.29619 1.17256 2.06187 2.13502 1.83366 2.31414 1.95559 2.19780 2.12978 2.16780 1.46286 1.95680 2.19509 2.13130 1.35163 2.22208 2.21695 1.84381 2.14033 1.90369 1.89593 1.87551 1.92832 1.87627 1.98228 2.19036 1.94031 2.15251 2.17194 1.94615 2.16482 2.00916 2.03667 2.03185 1.85489 1.93706 1.92516 1.92556 1.92132 1.89979 1.85076 1.92241 1.93032 1.92360 1.92936 1.90701 2.03626 2.35570 2.63340 2.58268 0.00331 -3.14102 -3.10121 0.03765 -0.00315 -3.10383 3.10360 0.00292 1.36658 -1.74002 -0.00025 -3.14010 -3.13902 0.00431 -0.00284 -3.13815 3.13702 0.00170 0.00302 -3.13105 3.13850 0.00443 -0.00001 3.10055 3.13455 -0.04808 -1.73933 1.40932 -0.11155 2.99765 3.07273 -0.10126 0.54589 -2.13885 3.13529 -0.01151 0.00282 3.13920 3.09903 -0.01571 -0.03237 3.13608 1.42461 -1.69013 1.75488 -0.44849 -3.13864 0.00306 -0.02278 3.11892 1.82390 -1.28394 -3.09130 0.02354 0.02076 3.13560 0.01376 -3.12794 -3.12286 0.01862 1.31451 -1.82719 1.78798 -1.97727 -0.03019 -0.44987 2.06806 -2.26804 1.19330 3.05354 -1.12678 1.02456 0.07855 -3.06053 2.16609 -0.97298 -2.00726 1.13685 1.45700 -1.66043 -0.58995 2.57581 -2.72878 0.43698 1.45748 -1.68692 -3.05467 0.08937 3.09972 -0.01781 3.07756 -1.12453 0.98530 -3.11432 -1.02041 1.08660 1.61039 -0.46993 -2.57991 -1.33303 0.70311 2.82641 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 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2.06246 2.65786 2.05963 2.59169 2.06226 2.62702 2.05676 2.72450 4.36769 5.83320 2.55572 2.06297 2.97351 5.20150 2.55662 2.06437 2.97262 2.81563 2.06805 5.71525 2.06742 5.57196 2.07504 2.07517 2.85025 2.86415 2.27638 2.51929 2.26585 2.52351 2.68376 2.68014 2.06994 2.07716 2.07867 2.07108 2.07758 2.07722 2.12691 2.13375 2.02198 2.11089 2.06031 2.11199 2.04525 2.11999 2.11794 2.10590 2.11142 2.06585 2.13194 2.13647 2.01476 2.04549 2.11610 2.12085 2.50108 1.16940 2.15228 1.83459 2.29627 1.17219 2.06184 2.13494 1.83366 2.31421 1.95561 2.19774 2.12983 2.16793 1.46268 1.95678 2.19508 2.13132 1.35148 2.22212 2.21691 1.84381 2.14027 1.90369 1.89595 1.87553 1.92828 1.87631 1.98223 2.19037 1.94031 2.15250 2.17200 1.94609 2.16483 2.00926 2.03673 2.03184 1.85489 1.93708 1.92515 1.92555 1.92133 1.89979 1.85078 1.92242 1.93033 1.92356 1.92936 1.90702 2.03650 2.35554 2.63327 2.58262 0.00332 -3.14100 -3.10121 0.03766 -0.00320 -3.10390 3.10356 0.00286 1.36626 -1.74035 -0.00023 -3.14008 -3.13902 0.00431 -0.00285 -3.13817 3.13700 0.00168 0.00299 -3.13106 3.13847 0.00442 0.00005 3.10063 3.13459 -0.04801 -1.73932 1.40934 -0.11124 2.99792 3.07301 -0.10101 0.54633 -2.13877 3.13510 -0.01153 0.00291 3.13947 3.09891 -0.01580 -0.03218 3.13630 1.42429 -1.69042 1.75503 -0.44831 -3.13864 0.00309 -0.02278 3.11895 1.82379 -1.28405 -3.09122 0.02359 0.02084 3.13565 0.01369 -3.12803 -3.12309 0.01837 1.31440 -1.82732 1.78824 -1.97698 -0.02995 -0.44961 2.06835 -2.26780 1.19344 3.05366 -1.12669 1.02462 0.07839 -3.06065 2.16593 -0.97311 -2.00743 1.13671 1.45738 -1.66005 -0.58961 2.57615 -2.72839 0.43737 1.45752 -1.68692 -3.05463 0.08944 3.09978 -0.01777 3.07706 -1.12507 0.98478 -3.11429 -1.02038 1.08663 1.61042 -0.46989 -2.57986 -1.33322 0.70292 2.82620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001583 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.231505e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 8 11 12 12 12 12 13 13 13 14 14 14 16 17 21 22 22 22 24 24 25 25 28 29 30 30 30 34 34 34 2 6 8 3 9 4 7 5 10 6 11 20 26 35 14 15 20 21 16 17 20 16 18 21 19 36 22 23 24 25 26 29 27 28 34 30 31 32 33 35 36 37 1.3708 1.39 1.0887 1.4079 1.0914 1.4065 1.0899 1.3715 1.0913 1.3902 1.0884 1.4418 2.3112 3.0875 1.3524 1.0917 1.5735 2.7519 1.3529 1.0924 1.573 1.49 1.0944 3.0236 1.094 2.9484 1.0981 1.0981 1.5083 1.5156 1.2046 1.3331 1.199 1.3354 1.4202 1.4183 1.0954 1.0992 1.1 1.096 1.0994 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 5 14 14 15 15 20 16 16 17 12 12 16 16 18 13 13 14 13 6 6 12 12 21 21 21 23 23 24 22 22 26 22 22 27 8 25 24 29 29 29 31 31 32 28 28 28 35 35 36 11 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 11 12 12 12 12 12 13 13 13 14 14 14 14 14 16 16 16 17 20 20 20 21 22 22 22 22 22 22 24 24 24 25 25 25 26 28 29 30 30 30 30 30 30 34 34 34 34 34 34 35 36 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 26 35 15 20 20 21 21 17 20 20 16 18 18 21 21 14 19 19 36 12 13 13 22 23 24 25 24 25 25 26 29 29 27 28 28 24 34 30 31 32 33 32 33 33 35 36 37 36 37 37 34 34 121.8618 122.2524 115.8544 120.9454 118.0468 121.0076 117.1846 121.4666 121.3487 120.6591 120.9753 118.3647 122.1507 122.4114 115.4366 117.1979 121.2456 121.5137 143.3265 66.9901 123.3209 105.1145 131.562 67.1829 118.1364 122.3276 105.061 132.5903 112.047 125.9249 122.0274 124.2059 83.8157 112.1162 125.7695 122.1143 77.443 127.3161 127.0216 105.6425 122.6318 109.0733 108.6288 107.4586 110.4849 107.5021 113.5761 125.4986 111.1718 123.3295 124.4431 111.5063 124.0351 115.1165 116.6926 116.4166 106.2773 110.9854 110.3035 110.3262 110.0838 108.85 106.0409 110.1462 110.599 110.2141 110.544 109.2639 116.6694 134.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 14 21 22 1 -1 150.8826 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 8 8 2 2 8 8 2 6 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 4 6 1 1 5 5 1 5 15 15 20 20 14 14 15 15 21 21 15 20 17 17 20 20 16 20 16 16 17 17 12 12 18 18 21 21 16 16 16 18 18 18 13 12 12 12 21 21 23 23 25 25 21 21 23 23 24 24 22 29 22 26 22 27 25 25 25 24 24 24 28 36 37 28 35 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 28 28 28 29 29 29 34 34 34 34 34 2 2 2 2 6 6 6 6 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 20 20 20 20 26 35 14 14 14 14 20 20 20 20 20 20 21 21 16 16 16 16 17 17 20 20 20 20 16 16 16 16 16 16 22 22 22 22 22 22 36 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 26 26 29 29 28 28 34 34 34 30 30 30 35 35 35 36 36 3 9 3 9 5 20 5 20 26 26 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 35 35 12 13 12 13 24 34 16 18 16 18 6 13 6 13 6 13 22 22 14 19 14 19 36 36 6 12 6 12 13 19 13 19 13 19 23 24 25 23 24 25 34 23 24 25 26 29 26 29 26 29 27 28 27 28 27 28 8 8 30 30 34 34 35 36 37 31 32 33 11 11 11 17 17 0.1894 -179.9673 -177.6861 2.1572 -0.1806 -177.8363 177.8229 0.1672 78.2994 -99.6956 -0.0142 -179.9145 -179.8528 0.2469 -0.1627 -179.803 179.7378 0.0974 0.1731 -179.3958 179.8226 0.2538 -0.0007 177.6483 179.5962 -2.7548 -99.6561 80.7481 -6.3913 171.7526 176.0545 -5.8016 31.2774 -122.5473 179.6387 -0.6597 0.1615 179.8631 177.5612 -0.9 -1.8549 179.6839 81.624 -96.8372 100.5472 -25.6967 -179.8311 0.1754 -1.3054 178.7012 104.5017 -73.5644 -177.1183 1.3488 1.1895 179.6567 0.7883 -179.218 -178.9267 1.067 75.3159 -104.6904 102.4438 -113.2893 -1.7295 -25.7759 118.4911 -129.9492 68.3711 174.9551 -64.5598 58.7031 4.5006 -175.3554 124.1081 -55.7479 -115.0074 65.1366 83.4797 -95.1354 -33.8017 147.5832 -156.3478 25.0371 83.5074 -96.6534 -175.0197 5.1206 177.6011 -1.0207 176.3311 -64.431 56.4535 -178.4372 -58.4652 62.2575 92.2684 -26.9249 -147.8182 -76.3772 40.2851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0300228590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 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7.143505 7.065956 5.684021 7.133606 6.731040 5.174924 7.501209 7.832124 7.204514 8.442336 5.850905 4.461425 3.666786 3.982271 2.339040 4.240070 2.641139 5.258483 3.950837 1.418268 0.000000 5.233111 5.100172 5.951394 6.783543 6.867469 6.171707 6.219410 4.918048 4.654011 7.603974 7.717303 6.655310 7.924978 7.651541 6.211294 8.333473 8.545078 8.131434 9.238276 6.722522 5.278148 4.362505 4.504208 3.227348 4.762589 3.705170 5.641225 4.501594 2.020434 1.095361 0.000000 4.764858 4.810791 5.973935 6.888944 6.835690 5.878537 6.356549 4.145091 4.211864 7.852623 7.741528 5.934383 7.678188 7.006842 5.245318 7.945439 8.464724 7.373604 8.900591 6.313310 4.699186 4.061182 4.302523 2.642189 4.932021 2.595838 5.977129 4.764419 2.082377 1.099185 1.801244 0.000000 3.522595 3.351546 4.344820 5.245904 5.338564 4.600974 4.719844 3.266471 2.907427 6.154939 6.274860 5.374526 6.662674 6.531197 4.942813 7.197586 7.302230 7.140204 8.194409 5.313899 4.701074 4.011744 4.569791 2.658904 4.372429 2.698161 5.460359 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4.932086 5.426729 5.527962 5.102206 4.578457 4.481670 6.236240 5.224122 6.073377 5.546710 4.658476 5.229707 4.632421 5.552526 5.748853 5.219008 4.702777 6.302996 5.760097 4.525359 4.685454 4.050485 4.557226 4.515524 2.630207 5.356102 2.609614 2.079353 4.380304 5.237383 5.410460 6.233644 5.047142 1.099217 1.804136 1.792860 0.000000 C14H17BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;30,34,22,24,25,26,27,29,28/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBHCHC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:-1.2361,1.3498,-.9343;-1.5551,2.6468,-.6256;-2.5899,2.9413,.2824;-3.2743,1.8525,.8519;-2.9368,.5647,.5225;-1.915,.274,-.3741;-2.8516,3.9693,.5329;-.4165,1.0969,-1.6047;-.9817,3.4437,-1.1024;-4.089,2.0098,1.5607;-3.4534,-.2983,.9384;-.4698,-1.5709,-1.7206;-2.0842,-2.3917,.0129;-.4378,-2.917,-1.5938;.1578,-1.0197,-2.4235;-1.39,-3.4038,-.5564;-2.8263,-2.5606,.7966;.1937,-3.6012,-2.1689;-1.4891,-4.4651,-.3101;-1.5384,-1.0853,-.6727;2.1811,-1.5348,-.9828;2.5727,-.8551,-.2144;3.6301,-1.0893,-.0332;2.4227,.5635,-.7043;1.8172,-1.1362,1.0691;1.8826,.8965,-1.7283;2.0931,-2.0116,1.8406;.7838,-.3042,1.2212;2.9739,1.428,.1478;2.8012,2.804,-.1493;3.3368,3.3561,.6305;3.2113,3.0474,-1.1396;1.7332,3.067,-.1326;-.0339,-.5049,2.3649;-.7753,.3021,2.3525;-.5346,-1.4818,2.3057;.5685,-.4612,3.2834; 0.3838282 0.3294461 0.2375085 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= 384 384 384 384 384 MxSgAt= 37 MxSgA2= 37. 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= 384 384 384 384 384 MxSgAt= 37 MxSgA2= 37. 1 0.7919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C N H H H H H C C C H C H H H B H C H C C O O O O C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.05440 -0.04419 0.07278 -0.04516 0.05494 -0.04489 -0.00599 -0.00445 0.00182 0.00190 -0.00449 -0.02019 -0.02121 0.01206 0.00014 0.01330 0.00021 -0.00163 -0.00170 0.03764 0.00015 -0.00009 0.00021 0.00068 0.00023 0.00187 0.00005 0.00360 -0.00004 -0.00006 -0.00000 0.00001 0.00000 0.00129 0.00004 -0.00001 0.00018 61.15216 -49.67569 81.81773 -50.77148 61.75763 -14.50433 -26.77962 -19.89723 8.15539 8.48329 -20.07565 -22.70123 -23.84106 13.55983 0.64134 14.95089 0.93751 -7.29659 -7.60658 53.98504 0.65264 -0.09643 0.95879 0.76243 0.25712 -1.13325 -0.02937 -2.18423 0.02676 -0.06230 -0.00648 0.02855 0.01646 1.45532 0.19310 -0.04038 0.81366 21.82061 -17.72552 29.19460 -18.11652 22.03666 -5.17551 -9.55564 -7.09983 2.91005 3.02705 -7.16349 -8.10036 -8.50708 4.83848 0.22885 5.33485 0.33453 -2.60361 -2.71422 19.26320 0.23288 -0.03441 0.34212 0.27205 0.09175 -0.40437 -0.01048 -0.77939 0.00955 -0.02223 -0.00231 0.01019 0.00587 0.51929 0.06890 -0.01441 0.29033 20.39816 -16.57003 27.29146 -16.93554 20.60013 -4.83812 -8.93272 -6.63700 2.72035 2.82972 -6.69652 -7.57231 -7.95252 4.52307 0.21393 4.98708 0.31272 -2.43388 -2.53728 18.00747 0.21770 -0.03217 0.31982 0.25432 0.08577 -0.37801 -0.00980 -0.72858 0.00893 -0.02078 -0.00216 0.00952 0.00549 0.48544 0.06441 -0.01347 0.27141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.010431 0.006206 -0.008878 0.010331 -0.013481 0.002619 0.020121 -0.008949 0.002209 0.003559 -0.002795 0.001634 0.003342 -0.010316 -0.000614 -0.011043 0.001282 -0.000528 0.004021 -0.012713 0.002396 0.001221 0.000751 0.000158 0.001190 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-0.4499 0.0597 0.8911 0.5604 0.7957 0.2297 -0.1654 -0.1577 0.3231 -22.201 -21.163 43.364 -7.922 -7.551 15.473 -7.405 -7.059 14.465 1 C 13 0.5624 0.7981 0.2163 0.4413 -0.5109 0.7377 0.6993 -0.3194 -0.6395 -0.138 0.0599 0.0781 -18.521 8.04 10.48 -6.609 2.869 3.74 -6.178 2.682 3.496 2 C 13 0.1025 -0.3191 0.9421 0.8236 -0.504 -0.2603 0.5579 0.8026 0.2112 -0.2213 -0.2055 0.4267 -29.69 -27.573 57.262 -10.594 -9.839 20.433 -9.903 -9.197 19.101 3 C 13 0.5553 0.8032 0.2158 -0.2739 -0.0684 0.9593 0.7853 -0.5918 0.182 -0.1435 0.0626 0.0809 -19.262 8.404 10.858 -6.873 2.999 3.874 -6.425 2.803 3.622 4 C 13 -0.5981 0.1986 0.7764 0.58 -0.5613 0.5904 0.553 0.8035 0.2206 -0.1664 -0.158 0.3243 -22.329 -21.196 43.524 -7.967 -7.563 15.531 -7.448 -7.07 14.518 5 C 13 0.2467 0.9689 -0.0177 0.8434 -0.2236 -0.4886 0.4774 -0.1056 0.8723 -0.0099 0.002 0.0079 -0.383 0.077 0.306 -0.137 0.027 0.109 -0.128 0.026 0.102 6 N 14 0.0998 -0.3188 0.9426 0.5574 0.8026 0.2124 0.8242 -0.5042 -0.2578 -0.03 -2.0E-4 0.0301 -15.989 -0.088 16.077 -5.705 -0.031 5.737 -5.333 -0.029 5.363 7 H 1 0.7542 -0.5994 0.2683 0.5642 0.8005 0.2024 -0.3361 -0.0013 0.9418 -0.0179 -0.0039 0.0218 -9.529 -2.1 11.629 -3.4 -0.749 4.149 -3.178 -0.7 3.879 8 H 1 0.5427 0.82 0.182 0.4319 -0.4582 0.7769 0.7204 -0.343 -0.6028 -0.0051 -0.0032 0.0083 -2.737 -1.698 4.434 -0.977 -0.606 1.582 -0.913 -0.566 1.479 9 H 1 0.5525 0.8001 0.2334 -0.267 -0.0954 0.959 0.7896 -0.5922 0.161 -0.0052 -0.0035 0.0086 -2.758 -1.851 4.608 -0.984 -0.66 1.644 -0.92 -0.617 1.537 10 H 1 -0.6508 0.2656 0.7112 0.5486 0.8121 0.1987 0.5248 -0.5195 0.6743 -0.0183 -0.0035 0.0218 -9.742 -1.867 11.609 -3.476 -0.666 4.142 -3.25 -0.623 3.872 11 H 1 0.5495 0.8325 0.0711 -0.4365 0.2134 0.874 0.7124 -0.5113 0.4806 -0.0197 0.0076 0.0121 -2.644 1.023 1.621 -0.944 0.365 0.578 -0.882 0.341 0.541 12 C 13 0.4788 0.8717 0.1046 0.7142 -0.456 0.531 -0.5106 0.1796 0.8409 -0.0249 0.0103 0.0146 -3.343 1.377 1.965 -1.193 0.491 0.701 -1.115 0.459 0.656 13 C 13 0.5674 -0.4519 0.6884 -0.6419 0.2809 0.7135 0.5158 0.8467 0.1307 -0.056 -0.0492 0.1052 -7.517 -6.602 14.119 -2.682 -2.356 5.038 -2.507 -2.202 4.709 14 C 13 0.5354 0.8328 0.1407 0.6987 -0.5303 0.4802 -0.4745 0.1588 0.8658 -0.0032 -0.0016 0.0048 -1.713 -0.845 2.558 -0.611 -0.302 0.913 -0.571 -0.282 0.853 15 H 1 -0.3367 0.0427 0.9406 0.7942 -0.5238 0.308 0.5059 0.8507 0.1425 -0.0587 -0.0518 0.1105 -7.88 -6.952 14.832 -2.812 -2.48 5.292 -2.629 -2.319 4.947 16 C 13 0.4909 0.8474 0.2023 -0.4983 0.0826 0.863 0.7146 -0.5245 0.4628 -0.0033 -0.0015 0.0048 -1.756 -0.802 2.558 -0.627 -0.286 0.913 -0.586 -0.268 0.853 17 H 1 0.64 -0.4795 0.6005 0.5092 0.8498 0.1359 -0.5755 0.2188 0.788 -0.0083 -0.0017 0.0101 -4.45 -0.934 5.384 -1.588 -0.333 1.921 -1.484 -0.311 1.796 18 H 1 -0.4102 0.0976 0.9068 0.5113 0.8479 0.14 0.7552 -0.5211 0.3977 -0.0087 -0.0017 0.0104 -4.622 -0.93 5.552 -1.649 -0.332 1.981 -1.542 -0.31 1.852 19 H 1 0.1498 -0.2629 0.9531 0.8398 -0.475 -0.263 0.5218 0.8398 0.1496 -0.0857 -0.0788 0.1645 -14.676 -13.498 28.173 -5.237 -4.816 10.053 -4.895 -4.502 9.398 20 B 11 0.2963 0.0116 0.955 -0.5195 0.841 0.1509 0.8015 0.5409 -0.2552 -0.0038 -8.0E-4 0.0046 -2.016 -0.431 2.447 -0.719 -0.154 0.873 -0.672 -0.144 0.816 21 H 1 0.1215 -0.0361 0.9919 -0.6758 0.729 0.1093 0.727 0.6836 -0.0642 -0.0022 -0.0013 0.0035 -0.294 -0.176 0.47 -0.105 -0.063 0.168 -0.098 -0.059 0.157 22 C 13 0.2271 -0.1102 0.9676 -0.5977 0.7687 0.2278 0.7689 0.6301 -0.1087 -0.0011 -7.0E-4 0.0018 -0.591 -0.352 0.942 -0.211 -0.125 0.336 -0.197 -0.117 0.314 23 H 1 0.5167 -0.0517 0.8546 -0.6144 0.6727 0.4122 0.5962 0.7381 -0.3159 -0.0021 -0.0011 0.0032 -0.277 -0.147 0.424 -0.099 -0.052 0.151 -0.092 -0.049 0.141 24 C 13 -0.1844 0.7091 -0.6806 0.6435 -0.4363 -0.629 0.7429 0.5539 0.3758 -0.002 -0.001 0.003 -0.272 -0.137 0.409 -0.097 -0.049 0.146 -0.091 -0.046 0.136 25 C 13 0.0788 0.452 0.8885 0.9818 -0.1899 0.0095 0.173 0.8716 -0.4587 -0.0048 -2.0E-4 0.005 0.348 0.016 -0.364 0.124 0.006 -0.13 0.116 0.005 -0.121 26 O 17 0.0208 0.7192 -0.6944 0.7489 -0.4714 -0.4658 0.6623 0.5104 0.5485 -0.0016 -0.0 0.0016 0.115 0.003 -0.119 0.041 0.001 -0.042 0.038 0.001 -0.04 27 O 17 0.114 -0.6299 0.7683 0.8646 -0.318 -0.389 0.4894 0.7086 0.5084 -0.0065 -0.0045 0.0111 0.471 0.329 -0.8 0.168 0.117 -0.285 0.157 0.11 -0.267 28 O 17 0.4949 -0.1275 0.8595 0.6721 -0.5708 -0.4717 0.5508 0.8111 -0.1968 -0.0013 -0.001 0.0023 0.093 0.07 -0.163 0.033 0.025 -0.058 0.031 0.023 -0.055 29 O 17 0.4492 -0.0252 0.8931 0.8427 -0.3201 -0.4329 0.2967 0.9471 -0.1226 -9.0E-4 -7.0E-4 0.0016 -0.124 -0.091 0.216 -0.044 -0.033 0.077 -0.041 -0.03 0.072 30 C 13 0.3033 -0.0764 0.9498 0.9008 -0.302 -0.312 0.3106 0.9503 -0.0228 -6.0E-4 -5.0E-4 0.0011 -0.336 -0.251 0.587 -0.12 -0.09 0.209 -0.112 -0.084 0.196 31 H 1 0.4098 0.1739 0.8955 0.8701 -0.3693 -0.3265 0.2739 0.9129 -0.3026 -8.0E-4 -6.0E-4 0.0013 -0.404 -0.306 0.709 -0.144 -0.109 0.253 -0.135 -0.102 0.237 32 H 1 0.5384 -0.0189 0.8424 0.8168 -0.2343 -0.5273 0.2073 0.972 -0.1107 -0.0015 -9.0E-4 0.0024 -0.803 -0.473 1.276 -0.287 -0.169 0.455 -0.268 -0.158 0.426 33 H 1 0.0247 0.8844 -0.4661 -0.6033 0.385 0.6984 0.7971 0.2639 0.5431 -0.0026 -8.0E-4 0.0034 -0.349 -0.112 0.461 -0.125 -0.04 0.165 -0.116 -0.037 0.154 34 C 13 -0.0251 0.8769 -0.4799 0.8822 -0.2064 -0.4233 0.4702 0.434 0.7684 -0.0027 -0.0016 0.0043 -1.441 -0.862 2.302 -0.514 -0.307 0.822 -0.481 -0.287 0.768 35 H 1 0.299 0.8804 -0.368 0.7107 -0.4628 -0.5298 0.6368 0.1031 0.7641 -0.0017 -0.001 0.0027 -0.888 -0.536 1.424 -0.317 -0.191 0.508 -0.296 -0.179 0.475 36 H 1 -1.31009631e+00 9.71801508e-01 5.14287049e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 6 6 6 6 6 7 1 1 1 1 1 6 6 6 1 6 1 1 1 5 1 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 0.000110960 -0.000018424 0.000117916 -0.000030079 0.000022212 0.000042749 0.000023861 -0.000008940 -0.000047722 0.000009232 -0.000006673 0.000030326 -0.000040992 -0.000043672 -0.000056576 -0.000049830 0.000059706 -0.000003099 0.000004509 0.000005321 -0.000006682 0.000012604 0.000015468 -0.000076716 -0.000007465 -0.000008431 -0.000001056 0.000004791 -0.000007006 -0.000012192 -0.000067201 -0.000013710 -0.000018804 -0.000097596 0.000053207 -0.000038001 -0.000109675 0.000029310 0.000088733 0.000078962 -0.000024439 -0.000057971 -0.000030470 0.000064923 -0.000000492 0.000050496 -0.000148532 -0.000038343 0.000004442 0.000004691 0.000001981 0.000006487 0.000013924 -0.000017004 0.000001337 0.000043618 0.000050965 0.000089530 -0.000060625 0.000057900 0.000009944 0.000099813 0.000248420 -0.000110966 -0.000050083 -0.000078753 -0.000012440 0.000044313 -0.000033418 0.000100495 0.000034329 -0.000022582 0.000024887 0.000017413 -0.000066749 -0.000082050 -0.000126605 -0.000007738 0.000067405 -0.000029852 0.000001445 0.000096569 -0.000029613 -0.000018929 -0.000009753 0.000061500 -0.000013612 0.000023052 -0.000003811 0.000000755 0.000000028 0.000013153 0.000008851 0.000000086 0.000015030 0.000004948 -0.000025316 -0.000030040 0.000001297 -0.000067832 0.000151757 -0.000020286 0.000021373 0.000016648 0.000053096 0.000006766 -0.000178542 -0.000053322 -0.000006151 0.000022661 -0.000019334 0.000248420 0.000058544 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7919 0.7919 0.7919 0.7919 0.7919 0.7919 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7917 0.7915 0.7923 0.7927 0.7917 0.7917 0.7917 0.7891 0.7916 0.7917 0.7916 0.7914 0.7913 0.7913 0.7915 0.7913 0.7916 0.7914 0.7913 0.7914 0.7914 0.7914 0.7915 0.7915 0.7915 0.7915 0.7915 0.7915 0.7915 0.7915 0.7915 0.7915 0.7915 0.7915 0.7915 0.7915 0.7915 0.7915 open 1 1 1 -923.239142845894 -923.239143622606 -0.000000776712 -923.239143677157 -0.000000054551 -923.239143679371 -0.000000002215 -923.239143680866 -0.000000001495 -923.239143680981 -0.000000000115 -923.239143681007 -0.000000000025 -923.239143681 7 0.7915 9.141231975151e+02 -5.298161864742e+03 1.886598200209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572557920 LenY= 1572409254 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. 0.7915 (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 33 34 35 36 37 C C C C C N H H H H H C C C H C H H H B H C H C C O O O O C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.05414 -0.04520 0.07624 -0.04664 0.05608 -0.03910 -0.00629 -0.00454 0.00182 0.00193 -0.00467 -0.01802 -0.02062 0.01019 0.00013 0.01346 0.00029 -0.00143 -0.00164 0.03530 -0.00000 -0.00023 -0.00001 -0.00000 -0.00000 -0.00026 0.00029 0.00775 -0.00007 0.00012 0.00000 0.00000 0.00001 0.00051 -0.00001 0.00004 0.00001 60.86340 -50.81524 85.71171 -52.43188 63.04310 -12.63415 -28.09926 -20.31222 8.15721 8.64786 -20.85681 -20.25513 -23.18071 11.45355 0.56558 15.12682 1.28042 -6.39968 -7.31762 50.62787 -0.01495 -0.25617 -0.04764 -0.00543 -0.00430 0.15479 -0.17868 -4.69508 0.04031 0.13411 0.00825 0.00686 0.02279 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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) 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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) 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Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 105 C1[X(C14H17BNO4)] 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 0 0 0 0 0 256.96509999999995 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coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "26_2COOMe_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 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 8 11 12 12 12 12 13 13 13 14 14 14 16 17 21 22 22 22 24 24 25 25 28 29 30 30 30 34 34 34 2 6 8 3 9 4 7 5 10 6 11 20 26 35 14 15 20 21 16 17 20 16 18 21 19 36 22 23 24 25 26 29 27 28 34 30 31 32 33 35 36 37 1.3708 1.39 1.0887 1.4079 1.0914 1.4065 1.0899 1.3715 1.0913 1.3902 1.0884 1.4418 2.3112 3.0875 1.3524 1.0917 1.5735 2.7519 1.3529 1.0924 1.573 1.49 1.0944 3.0236 1.094 2.9484 1.0981 1.0981 1.5083 1.5156 1.2046 1.3331 1.199 1.3354 1.4202 1.4183 1.0954 1.0992 1.1 1.096 1.0994 1.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 5 14 14 15 15 20 16 16 17 12 12 16 16 18 13 13 14 13 6 6 12 12 21 21 21 23 23 24 22 22 26 22 22 27 8 25 24 29 29 29 31 31 32 28 28 28 35 35 36 11 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 11 12 12 12 12 12 13 13 13 14 14 14 14 14 16 16 16 17 20 20 20 21 22 22 22 22 22 22 24 24 24 25 25 25 26 28 29 30 30 30 30 30 30 34 34 34 34 34 34 35 36 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 26 35 15 20 20 21 21 17 20 20 16 18 18 21 21 14 19 19 36 12 13 13 22 23 24 25 24 25 25 26 29 29 27 28 28 24 34 30 31 32 33 32 33 33 35 36 37 36 37 37 34 34 121.8618 122.2524 115.8544 120.9454 118.0468 121.0076 117.1846 121.4666 121.3487 120.6591 120.9753 118.3647 122.1507 122.4114 115.4366 117.1979 121.2456 121.5137 143.3265 66.9901 123.3209 105.1145 131.562 67.1829 118.1364 122.3276 105.061 132.5903 112.047 125.9249 122.0274 124.2059 83.8157 112.1162 125.7695 122.1143 77.443 127.3161 127.0216 105.6425 122.6318 109.0733 108.6288 107.4586 110.4849 107.5021 113.5761 125.4986 111.1718 123.3295 124.4431 111.5063 124.0351 115.1165 116.6926 116.4166 106.2773 110.9854 110.3035 110.3262 110.0838 108.85 106.0409 110.1462 110.599 110.2141 110.544 109.2639 116.6694 134.9714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 14 14 21 21 22 22 1 1 -1 -2 150.8826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 147.9768 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 8 8 2 2 8 8 2 6 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 4 6 1 1 5 5 1 5 15 15 20 20 14 14 15 15 21 21 15 20 17 17 20 20 16 20 16 16 17 17 12 12 18 18 21 21 16 16 16 18 18 18 13 12 12 12 21 21 23 23 25 25 21 21 23 23 24 24 22 29 22 26 22 27 25 25 25 24 24 24 28 36 37 28 35 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 28 28 28 29 29 29 34 34 34 34 34 34 2 2 2 2 6 6 6 6 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 20 20 20 20 26 35 14 14 14 14 20 20 20 20 20 20 21 21 16 16 16 16 17 17 20 20 20 20 16 16 16 16 16 16 22 22 22 22 22 22 36 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 26 26 29 29 28 28 34 34 34 30 30 30 35 35 35 36 36 36 3 9 3 9 5 20 5 20 26 26 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 35 35 12 13 12 13 24 34 16 18 16 18 6 13 6 13 6 13 22 22 14 19 14 19 36 36 6 12 6 12 13 19 13 19 13 19 23 24 25 23 24 25 34 23 24 25 26 29 26 29 26 29 27 28 27 28 27 28 8 8 30 30 34 34 35 36 37 31 32 33 11 11 11 17 17 17 0.1894 -179.9673 -177.6861 2.1572 -0.1806 -177.8363 177.8229 0.1672 78.2994 -99.6956 -0.0142 -179.9145 -179.8528 0.2469 -0.1627 -179.803 179.7378 0.0974 0.1731 -179.3958 179.8226 0.2538 -0.0007 177.6483 179.5962 -2.7548 -99.6561 80.7481 -6.3913 171.7526 176.0545 -5.8016 31.2774 -122.5473 179.6387 -0.6597 0.1615 179.8631 177.5612 -0.9 -1.8549 179.6839 81.624 -96.8372 100.5472 -25.6967 -179.8311 0.1754 -1.3054 178.7012 104.5017 -73.5644 -177.1183 1.3488 1.1895 179.6567 0.7883 -179.218 -178.9267 1.067 75.3159 -104.6904 102.4438 -113.2893 -1.7295 -25.7759 118.4911 -129.9492 68.3711 174.9551 -64.5598 58.7031 4.5006 -175.3554 124.1081 -55.7479 -115.0074 65.1366 83.4797 -95.1354 -33.8017 147.5832 -156.3478 25.0371 83.5074 -96.6534 -175.0197 5.1206 177.6011 -1.0207 176.3311 -64.431 56.4535 -178.4372 -58.4652 62.2575 92.2684 -26.9249 -147.8182 -76.3772 40.2851 161.9415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00049 0.00080 0.00128 0.00178 0.00223 0.00303 0.00317 0.00362 0.00433 0.00445 0.00544 0.00653 0.00863 0.00942 0.01036 0.01208 0.01430 0.01455 0.01523 0.01651 0.01678 0.01859 0.01885 0.02085 0.02212 0.02446 0.02469 0.02608 0.02728 0.02777 0.02936 0.03176 0.03618 0.04249 0.04517 0.04959 0.05116 0.05606 0.06374 0.06535 0.06736 0.07515 0.07908 0.08261 0.08441 0.08995 0.09311 0.10561 0.10758 0.10877 0.11680 0.11910 0.13326 0.14025 0.14942 0.15287 0.16430 0.17189 0.18031 0.18475 0.18998 0.19156 0.19369 0.19835 0.21117 0.22075 0.23956 0.25609 0.26913 0.27679 0.28691 0.30104 0.31764 0.32381 0.33451 0.33885 0.34009 0.34417 0.34598 0.34829 0.35100 0.35148 0.35665 0.35826 0.35978 0.36098 0.36614 0.36651 0.36713 0.36874 0.37006 0.37250 0.38307 0.39045 0.39672 0.42377 0.42996 0.45497 0.46464 0.49628 0.54720 0.54897 0.89918 0.95539 Angle between quadratic step and forces= 77.39 degrees. 1 2 3 0.00681915 0.00003553 0.00000000 0.00002632 0.00000549 0.00000549 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.59044 2.62675 2.05727 2.66047 2.06246 2.65785 2.05963 2.59170 2.06227 2.62704 2.05678 2.72452 4.36748 5.83453 2.55569 2.06297 2.97352 5.20042 2.55661 2.06436 2.97258 2.81562 2.06805 5.71386 2.06742 5.57163 2.07506 2.07517 2.85023 2.86414 2.27640 2.51927 2.26586 2.52351 2.68378 2.68014 2.06993 2.07716 2.07866 2.07105 2.07756 2.07722 2.12689 2.13371 2.02204 2.11090 2.06030 2.11198 2.04526 2.11999 2.11794 2.10590 2.11142 2.06585 2.13193 2.13648 2.01475 2.04549 2.11614 2.12081 2.50152 1.16920 2.15236 1.83459 2.29619 1.17256 2.06187 2.13502 1.83366 2.31414 1.95559 2.19780 2.12978 2.16780 1.46286 1.95680 2.19509 2.13130 1.35163 2.22208 2.21695 1.84381 2.14033 1.90369 1.89593 1.87551 1.92832 1.87627 1.98228 2.19036 1.94031 2.15251 2.17194 1.94615 2.16482 2.00916 2.03667 2.03185 1.85489 1.93706 1.92516 1.92556 1.92132 1.89979 1.85076 1.92241 1.93032 1.92360 1.92936 1.90701 2.03626 2.35570 2.63340 2.58268 0.00331 -3.14102 -3.10121 0.03765 -0.00315 -3.10383 3.10360 0.00292 1.36658 -1.74002 -0.00025 -3.14010 -3.13902 0.00431 -0.00284 -3.13815 3.13702 0.00170 0.00302 -3.13105 3.13850 0.00443 -0.00001 3.10055 3.13455 -0.04808 -1.73933 1.40932 -0.11155 2.99765 3.07273 -0.10126 0.54589 -2.13885 3.13529 -0.01151 0.00282 3.13920 3.09903 -0.01571 -0.03237 3.13608 1.42461 -1.69013 1.75488 -0.44849 -3.13864 0.00306 -0.02278 3.11892 1.82390 -1.28394 -3.09130 0.02354 0.02076 3.13560 0.01376 -3.12794 -3.12286 0.01862 1.31451 -1.82719 1.78798 -1.97727 -0.03019 -0.44987 2.06806 -2.26804 1.19330 3.05354 -1.12678 1.02456 0.07855 -3.06053 2.16609 -0.97298 -2.00726 1.13685 1.45700 -1.66043 -0.58995 2.57581 -2.72878 0.43698 1.45748 -1.68692 -3.05467 0.08937 3.09972 -0.01781 3.07756 -1.12453 0.98530 -3.11432 -1.02041 1.08660 1.61039 -0.46993 -2.57991 -1.33303 0.70311 2.82641 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.01704 3.07928 -1.12286 0.98711 -3.11431 -1.02043 1.08662 1.60205 -0.47835 -2.58831 -1.33887 0.69727 2.82049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.036429 0.006813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.153380e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 385 A 365 A 365 619 385 73 72 1574.2313860185 37 37 37 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 -0.0300626823 0.000000 1.370804 0.000000 2.417844 1.407861 0.000000 2.756349 2.401979 1.406472 0.000000 2.373005 2.749976 2.413776 1.371466 0.000000 1.390015 2.413069 2.828638 2.417159 1.390172 0.000000 3.409373 2.184478 1.089911 2.181988 3.405662 3.918546 0.000000 1.088659 2.158020 3.418577 3.843559 3.340720 2.106451 4.330035 0.000000 2.115938 1.091409 2.180908 3.406908 3.840749 3.383551 2.539047 2.465560 0.000000 3.847062 3.406822 2.179226 1.091304 2.119896 3.388697 2.535159 4.933646 4.336291 0.000000 3.337637 3.837087 3.416307 2.160023 1.088401 2.101655 4.328852 4.199648 4.927140 2.473653 0.000000 3.120256 4.490590 5.372782 5.118872 3.959612 2.702808 6.437724 2.670850 5.078377 6.057037 4.194264 0.000000 3.951623 5.106233 5.363695 4.487055 3.118793 2.698918 6.428140 4.191458 6.042413 5.078260 2.667126 2.507022 0.000000 4.390627 5.756796 6.516980 6.064267 4.779738 3.721806 7.600604 4.013945 6.402718 6.896097 4.729005 1.352414 2.359692 0.000000 3.126511 4.428204 5.528199 5.545898 4.556951 3.189035 6.533434 2.340966 4.792181 6.564102 4.986343 1.091676 3.584008 2.154724 0.000000 4.771080 6.053188 6.511796 5.758705 4.393800 3.719504 7.595031 4.722607 6.881305 6.408933 4.016972 2.358342 1.352899 1.489963 3.400864 0.000000 4.562458 5.545737 5.530941 4.436165 3.139240 3.199341 6.535245 4.995077 6.562003 4.802876 2.351892 3.587328 1.092414 3.397930 4.652763 2.145781 0.000000 5.299170 6.669115 7.520750 7.134090 5.865007 4.762849 8.595647 4.771073 7.221448 7.983451 5.819411 2.182522 3.378130 1.094364 2.594344 2.268717 4.358538 0.000000 5.853811 7.119179 7.511189 6.667072 5.299822 4.758616 8.585206 5.810575 7.964550 7.223913 4.772793 3.377155 2.181184 2.269362 4.364624 1.094029 2.576812 2.651984 0.000000 2.467762 3.732434 4.269851 3.737459 2.471139 1.441756 5.359729 2.624832 4.583289 4.590616 2.623377 1.573521 1.573023 2.326965 2.438642 2.326095 2.448187 3.401244 3.399521 0.000000 4.472228 5.618917 6.663238 6.678442 5.732987 4.518870 7.610486 3.749699 5.899368 7.638622 6.080128 2.751942 4.463011 3.023643 2.536714 4.053108 5.412254 3.102761 4.744484 3.759414 0.000000 4.459455 5.428666 6.427397 6.531094 5.737023 4.630265 7.297578 3.831232 5.648097 7.465718 6.160590 3.469572 4.909088 3.900909 3.277038 4.723926 5.751490 4.125690 5.435074 4.142966 1.098074 0.000000 5.517392 6.418381 7.418501 7.557049 6.794820 5.720404 8.241449 4.860469 6.554348 8.469398 7.193513 4.459686 5.861031 4.724797 4.216087 5.552654 6.673726 4.762387 6.138393 5.207958 1.788779 1.098130 0.000000 3.749398 4.490970 5.635019 6.044745 5.498133 4.359842 6.398995 3.025903 4.476976 7.044463 6.161974 3.735648 5.436856 4.592073 3.254500 5.504329 6.290023 4.945572 6.383173 4.290695 2.130438 1.508278 2.154080 0.000000 4.417774 5.343712 6.055366 5.907877 5.078641 4.242710 6.939044 4.138291 5.790008 6.709894 5.338409 3.633456 4.232301 3.917541 3.868533 4.250870 4.864663 4.381424 4.890378 3.781061 2.121687 1.515639 2.122296 2.529964 0.000000 3.250036 4.012180 5.313012 5.845152 5.329522 4.079651 6.080107 2.311170 3.883853 6.907845 6.083813 3.409112 5.438733 4.465965 2.670208 5.529548 6.364020 4.824549 6.490539 4.092174 2.560472 2.415803 3.141710 1.204621 3.458587 0.000000 5.484826 6.410330 6.992158 6.687190 5.803042 5.117985 7.869613 5.275539 6.919226 7.380350 5.874837 4.409676 4.575430 4.361218 4.786653 4.451442 5.058831 4.712830 4.845390 4.512480 2.864706 2.406357 2.593138 3.635459 1.199039 4.608546 0.000000 3.385571 4.193965 4.774571 4.610435 3.884113 3.187903 5.652604 3.374839 4.749984 5.405049 4.246673 3.439537 3.747376 4.030267 3.766644 4.182392 4.278360 4.765643 4.982423 3.096701 2.885190 2.358896 3.208042 2.673277 1.335382 3.368800 2.239040 0.000000 4.347541 4.753428 5.767471 6.302035 5.985165 5.050260 6.367226 3.830850 4.612167 7.226289 6.701904 4.933900 6.339728 5.792353 4.531334 6.548680 7.069071 6.195966 7.406567 5.229808 3.268767 2.346185 2.607735 1.333139 2.960065 2.234533 3.933509 2.991511 0.000000 4.362417 4.385057 5.410078 6.230507 6.196024 5.356664 5.811742 3.922456 3.953149 7.143505 7.065956 5.684021 7.133606 6.731040 5.174924 7.501209 7.832124 7.204514 8.442336 5.850905 4.461425 3.666786 3.982271 2.339040 4.240070 2.641139 5.258483 3.950837 1.418268 0.000000 5.233111 5.100172 5.951394 6.783543 6.867469 6.171707 6.219410 4.918048 4.654011 7.603974 7.717303 6.655310 7.924978 7.651541 6.211294 8.333473 8.545078 8.131434 9.238276 6.722522 5.278148 4.362505 4.504208 3.227348 4.762589 3.705170 5.641225 4.501594 2.020434 1.095361 0.000000 4.764858 4.810791 5.973935 6.888944 6.835690 5.878537 6.356549 4.145091 4.211864 7.852623 7.741528 5.934383 7.678188 7.006842 5.245318 7.945439 8.464724 7.373604 8.900591 6.313310 4.699186 4.061182 4.302523 2.642189 4.932021 2.595838 5.977129 4.764419 2.082377 1.099185 1.801244 0.000000 3.522595 3.351546 4.344820 5.245904 5.338564 4.600974 4.719844 3.266471 2.907427 6.154939 6.274860 5.374526 6.662674 6.531197 4.942813 7.197586 7.302230 7.140204 8.194409 5.313899 4.701074 4.011744 4.569791 2.658904 4.372429 2.698161 5.460359 3.754879 2.074633 1.099980 1.799240 1.788701 0.000000 3.971196 4.603305 4.769334 4.283367 3.600823 3.412859 5.595861 4.297696 5.339622 4.838915 3.710973 4.244800 3.646345 4.653276 4.819841 4.333204 3.805709 5.494968 4.995742 3.439125 4.144145 3.683672 4.417857 4.073847 2.346070 4.731976 2.658801 1.420197 4.206913 5.030667 5.410775 5.952475 4.703018 0.000000 3.480411 3.869721 3.813599 3.301622 2.844320 2.955344 4.590188 4.052158 4.674206 3.811054 3.087501 4.493535 3.800429 5.103886 5.042613 4.751087 3.849998 6.051262 5.506871 3.414511 4.820646 4.374567 5.199567 4.431647 3.230600 4.906242 3.720647 2.019468 4.492735 5.030894 5.403836 5.968673 4.484747 1.095953 0.000000 4.359805 5.165177 5.280327 4.553815 3.624726 3.488482 6.182645 4.685622 6.006253 5.037908 3.433615 4.027846 2.913043 4.156353 4.801917 3.552041 2.948381 5.004425 4.080920 3.167864 4.265222 4.049554 4.792684 4.689255 2.679471 5.269999 2.720667 2.073921 5.043123 5.960112 6.418668 6.812950 5.637373 1.099396 1.800674 0.000000 4.932086 5.426729 5.527962 5.102206 4.578457 4.481670 6.236240 5.224122 6.073377 5.546710 4.658476 5.229707 4.632421 5.552526 5.748853 5.219008 4.702777 6.302996 5.760097 4.525359 4.685454 4.050485 4.557226 4.515524 2.630207 5.356102 2.609614 2.079353 4.380304 5.237383 5.410460 6.233644 5.047142 1.099217 1.804136 1.792860 0.000000 C14H17BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;30,34,22,24,25,26,27,29,28/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBHCHC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:-1.2361,1.3498,-.9343;-1.5551,2.6468,-.6256;-2.5899,2.9413,.2824;-3.2743,1.8525,.8519;-2.9368,.5647,.5225;-1.915,.274,-.3741;-2.8516,3.9693,.5329;-.4165,1.0969,-1.6047;-.9817,3.4437,-1.1024;-4.089,2.0098,1.5607;-3.4534,-.2983,.9384;-.4698,-1.5709,-1.7206;-2.0842,-2.3917,.0129;-.4378,-2.917,-1.5938;.1578,-1.0197,-2.4235;-1.39,-3.4038,-.5564;-2.8263,-2.5606,.7966;.1937,-3.6012,-2.1689;-1.4891,-4.4651,-.3101;-1.5384,-1.0853,-.6727;2.1811,-1.5348,-.9828;2.5727,-.8551,-.2144;3.6301,-1.0893,-.0332;2.4227,.5635,-.7043;1.8172,-1.1362,1.0691;1.8826,.8965,-1.7283;2.0931,-2.0116,1.8406;.7838,-.3042,1.2212;2.9739,1.428,.1478;2.8012,2.804,-.1493;3.3368,3.3561,.6305;3.2113,3.0474,-1.1396;1.7332,3.067,-.1326;-.0339,-.5049,2.3649;-.7753,.3021,2.3525;-.5346,-1.4818,2.3057;.5685,-.4612,3.2834; 0.3838282 0.3294461 0.2375085 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= 384 383 383 384 384 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -923.239143681002 -923.239143681 1 0.7915 9.141231998402e+02 -5.298161861997e+03 1.886598195140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572557920 LenY= 1572409254 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. 0.7915 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11153 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.24D-14 1.00D-09 XBig12= 3.41D+02 1.22D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.24D-14 1.00D-09 XBig12= 3.63D+01 1.12D+00. 111 vectors produced by pass 2 Test12= 4.24D-14 1.00D-09 XBig12= 1.30D+00 1.74D-01. 111 vectors produced by pass 3 Test12= 4.24D-14 1.00D-09 XBig12= 2.38D-02 2.49D-02. 111 vectors produced by pass 4 Test12= 4.24D-14 1.00D-09 XBig12= 2.15D-04 1.67D-03. 111 vectors produced by pass 5 Test12= 4.24D-14 1.00D-09 XBig12= 1.96D-06 2.11D-04. 111 vectors produced by pass 6 Test12= 4.24D-14 1.00D-09 XBig12= 1.78D-08 1.35D-05. 71 vectors produced by pass 7 Test12= 4.24D-14 1.00D-09 XBig12= 1.37D-10 6.45D-07. 12 vectors produced by pass 8 Test12= 4.24D-14 1.00D-09 XBig12= 1.02D-12 5.58D-08. 3 vectors produced by pass 9 Test12= 4.24D-14 1.00D-09 XBig12= 9.53D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 863 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.24 Bohr**3. 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Gaussian 16 4-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C14H17BNO4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;30,34,22,24,25,26,27,29,28/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBHCHC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:-1.9387,-.1629,-.6276;-3.0592,.5537,-.2956;-3.8143,.2283,.8472;-3.3691,-.8562,1.6242;-2.2465,-1.5583,1.2669;-1.5009,-1.2369,.1385;-4.7073,.7914,1.1184;-1.3186,.0928,-1.4851;-3.3469,1.3849,-.9416;-3.9094,-1.1638,2.5211;-1.8821,-2.4078,1.8416;.6019,-1.7634,-1.476;.4199,-3.059,.6626;1.6381,-2.6163,-1.3092;.4964,-1.1103,-2.3444;1.5351,-3.3789,-.0334;.18,-3.5176,1.6246;2.4688,-2.7615,-2.0067;2.2933,-4.1058,.2725;-.295,-1.9524,-.197;2.4255,.2975,-1.4891;2.2981,1.2048,-.8838;3.1919,1.8342,-.988;1.0747,1.9407,-1.3705;2.2098,.775,.5669;.3163,1.551,-2.2214;3.1574,.5567,1.2684;.9411,.6399,.9612;.9281,3.1037,-.7355;-.2488,3.8388,-1.0289;-.1856,4.7645,-.4468;-.3134,4.0665,-2.1023;-1.1401,3.2664,-.7327;.731,.1885,2.2912;-.3534,.2051,2.4489;1.1165,-.8343,2.4093;1.2352,.8513,3.0087; chk=26_2COOMe_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 33 34 35 36 37 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "26_2COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 975 A 858 A 858 1309 975 73 72 1574.2313860185 37 37 37 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 -0.0300626823 0.000000 1.370804 0.000000 2.417844 1.407861 0.000000 2.756349 2.401979 1.406472 0.000000 2.373005 2.749976 2.413776 1.371466 0.000000 1.390015 2.413069 2.828638 2.417159 1.390172 0.000000 3.409373 2.184478 1.089911 2.181988 3.405662 3.918546 0.000000 1.088659 2.158020 3.418577 3.843559 3.340720 2.106451 4.330035 0.000000 2.115938 1.091409 2.180908 3.406908 3.840749 3.383551 2.539047 2.465560 0.000000 3.847062 3.406822 2.179226 1.091304 2.119896 3.388697 2.535159 4.933646 4.336291 0.000000 3.337637 3.837087 3.416307 2.160023 1.088401 2.101655 4.328852 4.199648 4.927140 2.473653 0.000000 3.120256 4.490590 5.372782 5.118872 3.959612 2.702808 6.437724 2.670850 5.078377 6.057037 4.194264 0.000000 3.951623 5.106233 5.363695 4.487055 3.118793 2.698918 6.428140 4.191458 6.042413 5.078260 2.667126 2.507022 0.000000 4.390627 5.756796 6.516980 6.064267 4.779738 3.721806 7.600604 4.013945 6.402718 6.896097 4.729005 1.352414 2.359692 0.000000 3.126511 4.428204 5.528199 5.545898 4.556951 3.189035 6.533434 2.340966 4.792181 6.564102 4.986343 1.091676 3.584008 2.154724 0.000000 4.771080 6.053188 6.511796 5.758705 4.393800 3.719504 7.595031 4.722607 6.881305 6.408933 4.016972 2.358342 1.352899 1.489963 3.400864 0.000000 4.562458 5.545737 5.530941 4.436165 3.139240 3.199341 6.535245 4.995077 6.562003 4.802876 2.351892 3.587328 1.092414 3.397930 4.652763 2.145781 0.000000 5.299170 6.669115 7.520750 7.134090 5.865007 4.762849 8.595647 4.771073 7.221448 7.983451 5.819411 2.182522 3.378130 1.094364 2.594344 2.268717 4.358538 0.000000 5.853811 7.119179 7.511189 6.667072 5.299822 4.758616 8.585206 5.810575 7.964550 7.223913 4.772793 3.377155 2.181184 2.269362 4.364624 1.094029 2.576812 2.651984 0.000000 2.467762 3.732434 4.269851 3.737459 2.471139 1.441756 5.359729 2.624832 4.583289 4.590616 2.623377 1.573521 1.573023 2.326965 2.438642 2.326095 2.448187 3.401244 3.399521 0.000000 4.472228 5.618917 6.663238 6.678442 5.732987 4.518870 7.610486 3.749699 5.899368 7.638622 6.080128 2.751942 4.463011 3.023643 2.536714 4.053108 5.412254 3.102761 4.744484 3.759414 0.000000 4.459455 5.428666 6.427397 6.531094 5.737023 4.630265 7.297578 3.831232 5.648097 7.465718 6.160590 3.469572 4.909088 3.900909 3.277038 4.723926 5.751490 4.125690 5.435074 4.142966 1.098074 0.000000 5.517392 6.418381 7.418501 7.557049 6.794820 5.720404 8.241449 4.860469 6.554348 8.469398 7.193513 4.459686 5.861031 4.724797 4.216087 5.552654 6.673726 4.762387 6.138393 5.207958 1.788779 1.098130 0.000000 3.749398 4.490970 5.635019 6.044745 5.498133 4.359842 6.398995 3.025903 4.476976 7.044463 6.161974 3.735648 5.436856 4.592073 3.254500 5.504329 6.290023 4.945572 6.383173 4.290695 2.130438 1.508278 2.154080 0.000000 4.417774 5.343712 6.055366 5.907877 5.078641 4.242710 6.939044 4.138291 5.790008 6.709894 5.338409 3.633456 4.232301 3.917541 3.868533 4.250870 4.864663 4.381424 4.890378 3.781061 2.121687 1.515639 2.122296 2.529964 0.000000 3.250036 4.012180 5.313012 5.845152 5.329522 4.079651 6.080107 2.311170 3.883853 6.907845 6.083813 3.409112 5.438733 4.465965 2.670208 5.529548 6.364020 4.824549 6.490539 4.092174 2.560472 2.415803 3.141710 1.204621 3.458587 0.000000 5.484826 6.410330 6.992158 6.687190 5.803042 5.117985 7.869613 5.275539 6.919226 7.380350 5.874837 4.409676 4.575430 4.361218 4.786653 4.451442 5.058831 4.712830 4.845390 4.512480 2.864706 2.406357 2.593138 3.635459 1.199039 4.608546 0.000000 3.385571 4.193965 4.774571 4.610435 3.884113 3.187903 5.652604 3.374839 4.749984 5.405049 4.246673 3.439537 3.747376 4.030267 3.766644 4.182392 4.278360 4.765643 4.982423 3.096701 2.885190 2.358896 3.208042 2.673277 1.335382 3.368800 2.239040 0.000000 4.347541 4.753428 5.767471 6.302035 5.985165 5.050260 6.367226 3.830850 4.612167 7.226289 6.701904 4.933900 6.339728 5.792353 4.531334 6.548680 7.069071 6.195966 7.406567 5.229808 3.268767 2.346185 2.607735 1.333139 2.960065 2.234533 3.933509 2.991511 0.000000 4.362417 4.385057 5.410078 6.230507 6.196024 5.356664 5.811742 3.922456 3.953149 7.143505 7.065956 5.684021 7.133606 6.731040 5.174924 7.501209 7.832124 7.204514 8.442336 5.850905 4.461425 3.666786 3.982271 2.339040 4.240070 2.641139 5.258483 3.950837 1.418268 0.000000 5.233111 5.100172 5.951394 6.783543 6.867469 6.171707 6.219410 4.918048 4.654011 7.603974 7.717303 6.655310 7.924978 7.651541 6.211294 8.333473 8.545078 8.131434 9.238276 6.722522 5.278148 4.362505 4.504208 3.227348 4.762589 3.705170 5.641225 4.501594 2.020434 1.095361 0.000000 4.764858 4.810791 5.973935 6.888944 6.835690 5.878537 6.356549 4.145091 4.211864 7.852623 7.741528 5.934383 7.678188 7.006842 5.245318 7.945439 8.464724 7.373604 8.900591 6.313310 4.699186 4.061182 4.302523 2.642189 4.932021 2.595838 5.977129 4.764419 2.082377 1.099185 1.801244 0.000000 3.522595 3.351546 4.344820 5.245904 5.338564 4.600974 4.719844 3.266471 2.907427 6.154939 6.274860 5.374526 6.662674 6.531197 4.942813 7.197586 7.302230 7.140204 8.194409 5.313899 4.701074 4.011744 4.569791 2.658904 4.372429 2.698161 5.460359 3.754879 2.074633 1.099980 1.799240 1.788701 0.000000 3.971196 4.603305 4.769334 4.283367 3.600823 3.412859 5.595861 4.297696 5.339622 4.838915 3.710973 4.244800 3.646345 4.653276 4.819841 4.333204 3.805709 5.494968 4.995742 3.439125 4.144145 3.683672 4.417857 4.073847 2.346070 4.731976 2.658801 1.420197 4.206913 5.030667 5.410775 5.952475 4.703018 0.000000 3.480411 3.869721 3.813599 3.301622 2.844320 2.955344 4.590188 4.052158 4.674206 3.811054 3.087501 4.493535 3.800429 5.103886 5.042613 4.751087 3.849998 6.051262 5.506871 3.414511 4.820646 4.374567 5.199567 4.431647 3.230600 4.906242 3.720647 2.019468 4.492735 5.030894 5.403836 5.968673 4.484747 1.095953 0.000000 4.359805 5.165177 5.280327 4.553815 3.624726 3.488482 6.182645 4.685622 6.006253 5.037908 3.433615 4.027846 2.913043 4.156353 4.801917 3.552041 2.948381 5.004425 4.080920 3.167864 4.265222 4.049554 4.792684 4.689255 2.679471 5.269999 2.720667 2.073921 5.043123 5.960112 6.418668 6.812950 5.637373 1.099396 1.800674 0.000000 4.932086 5.426729 5.527962 5.102206 4.578457 4.481670 6.236240 5.224122 6.073377 5.546710 4.658476 5.229707 4.632421 5.552526 5.748853 5.219008 4.702777 6.302996 5.760097 4.525359 4.685454 4.050485 4.557226 4.515524 2.630207 5.356102 2.609614 2.079353 4.380304 5.237383 5.410460 6.233644 5.047142 1.099217 1.804136 1.792860 0.000000 C14H17BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;30,34,22,24,25,26,27,29,28/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBHCHC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:-1.2361,1.3498,-.9343;-1.5551,2.6468,-.6256;-2.5899,2.9413,.2824;-3.2743,1.8525,.8519;-2.9368,.5647,.5225;-1.915,.274,-.3741;-2.8516,3.9693,.5329;-.4165,1.0969,-1.6047;-.9817,3.4437,-1.1024;-4.089,2.0098,1.5607;-3.4534,-.2983,.9384;-.4698,-1.5709,-1.7206;-2.0842,-2.3917,.0129;-.4378,-2.917,-1.5938;.1578,-1.0197,-2.4235;-1.39,-3.4038,-.5564;-2.8263,-2.5606,.7966;.1937,-3.6012,-2.1689;-1.4891,-4.4651,-.3101;-1.5384,-1.0853,-.6727;2.1811,-1.5348,-.9828;2.5727,-.8551,-.2144;3.6301,-1.0893,-.0332;2.4227,.5635,-.7043;1.8172,-1.1362,1.0691;1.8826,.8965,-1.7283;2.0931,-2.0116,1.8406;.7838,-.3042,1.2212;2.9739,1.428,.1478;2.8012,2.804,-.1493;3.3368,3.3561,.6305;3.2113,3.0474,-1.1396;1.7332,3.067,-.1326;-.0339,-.5049,2.3649;-.7753,.3021,2.3525;-.5346,-1.4818,2.3057;.5685,-.4612,3.2834; 0.3838282 0.3294461 0.2375085 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= 963 963 963 963 963 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -923.786765549547 -924.017764039885 -0.230998490339 -924.256435077948 -0.238671038062 -924.256720021059 -0.000284943111 -924.256776358189 -0.000056337130 -924.256802820114 -0.000026461925 -924.256803618956 -0.000000798842 -924.256803879574 -0.000000260618 -924.256803942633 -0.000000063059 -924.256803981467 -0.000000038834 -924.256804002276 -0.000000020809 -924.256804012011 -0.000000009735 -924.256804014104 -0.000000002093 -924.256804014440 -0.000000000336 -924.256804014688 -0.000000000248 -924.256804014871 -0.000000000183 -924.256804014979 -0.000000000108 -924.256804015006 -0.000000000027 -924.256804015 18 0.7903 9.196090186652e+02 -5.305466694171e+03 1.887399548155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570941856 LenY= 1569990256 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. 0.7903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C N H H H H H C C C H C H H H B H C H C C O O O O C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.01850 -0.02447 0.02731 -0.02495 0.01932 -0.02743 -0.00622 -0.00451 0.00175 0.00184 -0.00455 -0.01172 -0.01275 0.00165 0.00011 0.00289 0.00025 -0.00143 -0.00161 0.01054 -0.00001 -0.00020 -0.00001 0.00001 -0.00004 -0.00020 0.00016 0.00572 -0.00005 0.00007 0.00000 0.00000 -0.00000 0.00017 -0.00003 0.00000 -0.00000 20.79635 -27.51311 30.70515 -28.04301 21.72120 -8.86175 -27.78785 -20.15299 7.83966 8.23950 -20.35033 -13.18104 -14.32879 1.85335 0.47724 3.24439 1.11668 -6.40240 -7.20784 15.11133 -0.03087 -0.22097 -0.05060 0.01109 -0.04226 0.12330 -0.09610 -3.46518 0.03079 0.08338 0.00826 0.00142 -0.00869 0.19294 -0.11920 0.01991 -0.00715 7.42066 -9.81736 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-07-04T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-924.256804 S2=0.790288 S2-1=0. S2A=0.75119 RMSD=8.420e-09 Dipole=-1.1405451,0.9489683,0.4729358 Quadrupole=-1.6779343,2.8668178,-1.1888835,-3.0359206,-8.2270858,-4.6274645 PG=C01 [X(C14H17B1N1O4)] 0 -1.9387379113 -0.1628750072 -0.6275923229 0 -3.0592092272 0.5536559292 -0.2955824008 0 -3.8143301545 0.228311944 0.8472285869 0 -3.3691217796 -0.8562209221 1.6242364655 0 -2.246478837 -1.5583070133 1.2669307735 0 -1.5009038131 -1.2369247741 0.138476128 0 -4.7072853451 0.7913521975 1.1183797195 0 -1.3185832951 0.0927540936 -1.4850536905 0 -3.346862206 1.3849479828 -0.9416335688 0 -3.9094218742 -1.1638406738 2.521114539 0 -1.882131387 -2.407768123 1.8416331551 0 0.6018668568 -1.7633779909 -1.4759509161 0 0.4198930743 -3.0590097494 0.6625963373 0 1.6381238116 -2.6162520878 -1.3092114497 0 0.4964395544 -1.1103194001 -2.3443719805 0 1.5350999176 -3.3788559376 -0.0333545961 0 0.1800454082 -3.5176058727 1.6246416698 0 2.4688372284 -2.7614505854 -2.0066820982 0 2.2932916327 -4.1058152246 0.2725473348 0 -0.2950135027 -1.9524484218 -0.1969563199 0 2.4255178516 0.2975224668 -1.4890599922 0 2.2980651446 1.2048209709 -0.8838069371 0 3.1919094647 1.8341709901 -0.9879762526 0 1.0747374763 1.9407180746 -1.3704565539 0 2.2097913453 0.7749806353 0.5669197105 0 0.3163400894 1.5509666852 -2.221361673 0 3.1573987946 0.5567337235 1.2684209715 0 0.9411017986 0.6399124216 0.9611639387 0 0.9281127623 3.1037198728 -0.7354854695 0 -0.248755237 3.8388243616 -1.0288893432 0 -0.185648627 4.7645402433 -0.4467529703 0 -0.3133557873 4.0664549222 -2.1023038239 0 -1.1401313191 3.2663896248 -0.7327090186 0 0.7309775232 0.1885450328 2.2912299849 0 -0.3534501998 0.2050928719 2.4488864826 0 1.1164508851 -0.8342603425 2.4093406027 0 1.2352458831 0.8512570815 3.0087289773