Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 76 77 374 (5D, 7F) def2SVP 105 105 C1[X(C13H16BN2O5)] C1[X(C13H16BN2O5)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt=(modredundant) freq SCF=(XQC) gfprint gfinput 274.96049999999997 0 2 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;30,34,22,24,25,26,27,29,28/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:1.8235,-.4207,1.3899;.2096,-1.5342,.2208;1.3622,-2.2929,.1391;-.7712,-1.6995,-.2238;1.552,-3.1963,-.4339;.4442,-.4703,.9966;-.2874,.2958,1.1763;2.3048,-1.7101,.9286;3.2998,-1.8123,.7501;4.2344,.6139,1.181;2.6076,.7651,-.8847;5.2197,.2841,.3218;4.5107,.682,2.2447;3.652,.4445,-1.6746;1.6457,.9475,-1.3849;5.0054,.1596,-1.1438;6.2573,.1049,.6318;3.5817,.3726,-2.7672;2.718,.8491,.7101;5.9243,-.1701,-1.8837;2.2329,1.8823,1.1724;-2.9977,-.3601,.6552;-2.4656,-1.0446,1.3165;-4.1092,-.961,-.0143;-2.5007,.9535,.6338;-4.4351,-2.1374,.0764;-1.4424,1.3261,1.1939;-3.2114,1.8891,-.0427;-4.8308,-.1252,-.8242;-5.9047,-.7204,-1.4962;-6.3765,.072,-2.0949;-5.5766,-1.5377,-2.1604;-6.6454,-1.1458,-.7985;-2.6417,3.1699,-.11;-3.3232,3.777,-.7221;-2.5344,3.6268,.887;-1.6424,3.1531,-.5739; /usr/local/CompChem/Gaussian/g16/g16 Output=22_2COOMe_p.log chk=22_2COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(modredundant) freq SCF=(XQC) gfprint gfinput 1/18=120,19=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 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 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 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 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 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 14 14 16 19 22 22 22 24 24 25 25 28 29 30 30 30 34 34 34 6 8 19 3 4 6 5 8 7 27 9 12 13 19 14 15 19 16 17 16 18 20 21 23 24 25 26 29 27 28 34 30 31 32 33 35 36 37 1.4351 1.4516 1.6956 1.3823 1.0895 1.3374 1.0865 1.3607 1.0745 1.5478 1.016 1.3483 1.1012 1.6051 1.3482 1.0994 1.6008 1.4864 1.0976 1.4814 1.0972 1.225 1.2315 1.0904 1.43 1.4046 1.224 1.3694 1.254 1.3558 1.4034 1.3997 1.0994 1.1031 1.1029 1.099 1.1019 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 23 23 24 22 22 26 22 22 27 7 25 24 29 29 29 31 31 32 28 28 28 35 35 36 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 22 22 22 24 24 24 25 25 25 27 28 29 30 30 30 30 30 30 34 34 34 34 34 34 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 21 11 21 21 24 25 25 26 29 29 27 28 28 25 34 30 31 32 33 32 33 33 35 36 37 36 37 37 101.5908 115.0254 111.2786 130.0354 108.9442 121.0163 129.2872 107.9548 122.7574 110.7946 125.7297 123.0084 109.5802 118.027 122.2388 116.5714 122.6382 120.7558 116.7862 122.8702 120.3265 122.9144 123.4246 113.6469 122.9227 123.3235 113.7537 117.9672 120.6585 121.3742 105.7261 108.887 105.6622 110.4721 112.643 113.0082 113.545 115.0695 131.3623 125.1754 115.4668 119.3524 124.7228 117.8786 117.3985 115.2703 116.1648 115.3836 106.5149 112.0827 112.0637 109.4963 109.5273 107.142 106.2051 111.9949 111.9892 109.5894 109.656 107.3972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 6 6 7 7 27 27 21 21 -1 -2 184.7356 estimate D2E/DX2|estimate D2E/DX2 170.8506 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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 23 23 25 25 23 23 24 24 22 26 22 28 22 27 25 25 25 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 22 22 22 22 22 22 22 22 24 24 25 25 25 25 28 28 28 29 29 29 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 27 27 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 24 24 24 24 25 25 25 25 29 29 27 27 28 28 34 34 34 30 30 30 2 7 2 7 3 9 3 9 10 11 21 10 11 21 5 8 5 8 1 7 1 7 1 9 1 9 25 25 16 17 16 17 1 11 21 1 11 21 16 18 16 18 1 10 21 1 10 21 14 20 14 20 12 20 12 20 26 29 26 29 27 28 27 28 30 30 7 7 34 34 35 36 37 31 32 33 -9.1608 178.5276 111.1434 -61.1682 10.6859 156.8622 -112.2224 33.9539 -174.8134 -56.1043 65.5611 -59.9931 58.716 -179.6186 3.6647 -176.6392 -177.0813 2.6148 4.5236 177.0825 -176.1428 -3.584 -8.6297 -153.1145 171.0906 26.6058 174.3847 7.2544 -179.6856 -1.1354 2.4415 -179.0084 112.6093 -5.0416 -132.4713 -65.1769 177.1722 49.7425 -179.4459 0.7187 -0.9493 179.2152 -111.3892 4.3006 131.5287 67.0559 -177.2543 -50.0262 1.485 -178.4583 -177.194 2.8627 -2.2663 177.6766 177.5834 -2.4736 -2.7569 178.0901 179.1147 -0.0383 7.8428 -172.3213 -174.0515 5.7844 178.9676 -0.2381 35.9762 -143.8603 -176.2456 3.6025 177.6835 -62.7162 58.0055 179.9104 -60.3569 60.1506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 395 A 374 A 637 395 1572.4541035222 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 67 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00208 0.00291 0.00404 0.00424 0.00846 0.01018 0.01076 0.01177 0.01293 0.01417 0.01574 0.01662 0.01785 0.01903 0.02009 0.02075 0.02086 0.02313 0.02375 0.02835 0.03124 0.03223 0.03899 0.04234 0.04493 0.04617 0.05065 0.05551 0.06203 0.07059 0.08211 0.10255 0.10346 0.10710 0.10828 0.12972 0.13815 0.14225 0.15694 0.15793 0.15882 0.15947 0.15985 0.15998 0.16014 0.16044 0.16072 0.16090 0.16182 0.16254 0.16563 0.16801 0.19246 0.19715 0.21385 0.22218 0.22822 0.23013 0.23333 0.23600 0.23980 0.24666 0.24797 0.25032 0.25934 0.26595 0.27839 0.29010 0.32594 0.32808 0.32980 0.33380 0.33495 0.33544 0.33665 0.33725 0.33826 0.33929 0.33988 0.34046 0.34768 0.34866 0.35137 0.35375 0.37257 0.39044 0.41051 0.41935 0.43623 0.44630 0.45016 0.47153 0.47769 0.50660 0.51651 0.52104 0.55493 0.55736 0.57522 0.65008 0.83016 0.93165 0.94644 1.86356 -2.02103514e-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 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 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 2.53337 2.53877 3.04514 2.56853 2.05079 2.60418 2.05051 2.60981 1.94449 3.41507 1.91559 2.54214 2.07980 3.02656 2.54047 2.07968 3.03543 2.80877 2.07146 2.80633 2.07109 2.30658 2.33145 2.06126 2.78208 2.76897 2.28504 2.50695 2.30744 2.49118 2.68159 2.68304 2.06895 2.07881 2.07757 2.06867 2.07730 2.07867 1.83297 2.21822 2.23041 2.28164 1.85938 2.14215 2.28841 1.84826 2.14651 1.94068 2.11560 2.22665 1.94346 2.12688 2.21249 2.03696 2.12995 2.11386 2.03960 2.13244 2.11065 2.14545 2.15098 1.98606 2.14187 2.14817 1.99302 2.06243 2.11011 2.11064 1.96412 1.90122 1.84563 1.93796 1.89954 1.91279 2.01199 2.02547 2.23942 2.11676 1.99106 2.17490 2.12176 2.00621 2.15503 2.26086 2.04158 2.02996 1.84980 1.92573 1.93442 1.91847 1.93081 1.90430 1.85112 1.93528 1.91658 1.92872 1.92050 1.91102 2.86372 3.03971 -0.00626 -3.12530 3.07827 -0.04078 0.00493 3.11969 -3.07905 0.03570 2.77579 -1.35039 0.70414 -0.43557 1.72143 -2.50723 -0.00123 -3.13948 3.13622 -0.00203 0.00529 3.12255 -3.14003 -0.02277 -0.00181 -3.11495 -3.14040 0.02964 -0.07941 3.12001 -3.10356 -0.00455 -0.03592 3.06309 2.29351 0.15709 -1.94987 -0.92525 -3.06167 1.11455 -3.13140 0.02813 0.04341 -3.08024 -2.33365 -0.16116 1.93796 0.84250 3.01498 -1.16908 -0.09988 3.03725 3.08063 -0.06542 0.09572 -3.04142 -3.06236 0.08369 0.19493 -2.91532 -3.07311 0.09982 0.44188 -2.67977 -2.57244 0.58910 2.98402 -0.12503 1.61947 -1.54381 -3.04264 0.11933 -3.11117 -1.01673 1.09750 -3.11251 -1.03632 1.07499 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00002 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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-0.00011 -0.00015 -0.00015 -0.00026 -0.00026 -0.00007 -0.00010 0.00003 0.00001 -0.00010 -0.00011 -0.00063 -0.00061 0.00003 0.00001 0.00029 0.00031 0.00029 0.00046 0.00048 0.00048 2.53337 2.53877 3.04513 2.56853 2.05079 2.60418 2.05051 2.60981 1.94450 3.41482 1.91559 2.54214 2.07981 3.02657 2.54046 2.07967 3.03546 2.80877 2.07146 2.80634 2.07110 2.30657 2.33143 2.06126 2.78207 2.76898 2.28504 2.50695 2.30745 2.49117 2.68161 2.68304 2.06894 2.07881 2.07758 2.06867 2.07730 2.07866 1.83298 2.21826 2.23037 2.28165 1.85938 2.14215 2.28842 1.84826 2.14650 1.94068 2.11558 2.22667 1.94346 2.12688 2.21249 2.03697 2.12998 2.11381 2.03960 2.13245 2.11066 2.14544 2.15098 1.98607 2.14189 2.14818 1.99299 2.06243 2.11012 2.11063 1.96410 1.90119 1.84567 1.93794 1.89958 1.91279 2.01199 2.02544 2.23943 2.11675 1.99108 2.17489 2.12174 2.00622 2.15504 2.26092 2.04158 2.02995 1.84980 1.92573 1.93442 1.91848 1.93080 1.90430 1.85111 1.93529 1.91656 1.92874 1.92051 1.91101 2.86367 3.03996 -0.00628 -3.12527 3.07825 -0.04074 0.00497 3.11980 -3.07903 0.03579 2.77565 -1.35060 0.70394 -0.43570 1.72124 -2.50741 -0.00108 -3.13943 3.13633 -0.00201 0.00530 3.12250 -3.14006 -0.02285 -0.00185 -3.11506 -3.14053 0.02945 -0.07888 3.12039 -3.10354 -0.00454 -0.03589 3.06311 2.29334 0.15699 -1.94998 -0.92540 -3.06175 1.11445 -3.13136 0.02815 0.04339 -3.08029 -2.33349 -0.16107 1.93809 0.84258 3.01500 -1.16903 -0.09984 3.03738 3.08068 -0.06528 0.09567 -3.04155 -3.06239 0.08358 0.19478 -2.91548 -3.07337 0.09956 0.44180 -2.67986 -2.57241 0.58911 2.98392 -0.12513 1.61883 -1.54442 -3.04262 0.11933 -3.11088 -1.01642 1.09779 -3.11205 -1.03584 1.07547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001710 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.010518e-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 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 14 14 16 19 22 22 22 24 24 25 25 28 29 30 30 30 34 34 34 6 8 19 3 4 6 5 8 7 27 9 12 13 19 14 15 19 16 17 16 18 20 21 23 24 25 26 29 27 28 34 30 31 32 33 35 36 37 1.3406 1.3435 1.6114 1.3592 1.0852 1.3781 1.0851 1.3811 1.029 1.8072 1.0137 1.3452 1.1006 1.6016 1.3444 1.1005 1.6063 1.4863 1.0962 1.485 1.096 1.2206 1.2338 1.0908 1.4722 1.4653 1.2092 1.3266 1.221 1.3183 1.419 1.4198 1.0948 1.1001 1.0994 1.0947 1.0993 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 23 23 24 22 22 26 22 22 27 7 25 24 29 29 29 31 31 32 28 28 28 35 35 36 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 22 22 22 24 24 24 25 25 25 27 28 29 30 30 30 30 30 30 34 34 34 34 34 34 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 21 11 21 21 24 25 25 26 29 29 27 28 28 25 34 30 31 32 33 32 33 33 35 36 37 36 37 37 105.0216 127.0944 127.7931 130.7285 106.5349 122.7362 131.1163 105.8977 122.9858 111.1926 121.2152 127.5775 111.352 121.8612 126.7664 116.7092 122.0371 121.1151 116.8607 122.18 120.9315 122.9255 123.2421 113.7926 122.7202 123.081 114.1916 118.1684 120.9002 120.9309 112.5358 108.9321 105.7467 111.037 108.8359 109.5949 115.2784 116.0507 128.309 121.2813 114.0793 124.6127 121.5681 114.9474 123.474 129.5378 116.9739 116.3082 105.9859 110.3363 110.834 109.9202 110.6273 109.1081 106.0612 110.8834 109.8122 110.5074 110.0365 109.4933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 6 7 27 21 -1 164.079 -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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 23 23 25 25 23 23 24 24 22 26 22 28 22 27 25 25 25 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 22 22 22 22 22 22 22 22 24 24 25 25 25 25 28 28 28 29 29 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 27 27 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 24 24 24 24 25 25 25 25 29 29 27 27 28 28 34 34 34 30 30 2 7 2 7 3 9 3 9 10 11 21 10 11 21 5 8 5 8 1 7 1 7 1 9 1 9 25 25 16 17 16 17 1 11 21 1 11 21 16 18 16 18 1 10 21 1 10 21 14 20 14 20 12 20 12 20 26 29 26 29 27 28 27 28 30 30 7 7 34 34 35 36 37 31 32 -0.3585 -179.0665 176.3716 -2.3365 0.2826 178.745 -176.4168 2.0456 159.0413 -77.3718 40.3441 -24.9563 98.6306 -143.6535 -0.0702 -179.8789 179.6922 -0.1165 0.3033 178.9091 -179.9107 -1.3048 -0.1036 -178.4734 -179.9318 1.6984 -4.5499 178.7635 -177.8212 -0.2608 -2.0582 175.5022 131.4087 9.0007 -111.7195 -53.0126 -175.4206 63.8591 -179.4163 1.612 2.4871 -176.4847 -133.7081 -9.234 111.0371 48.2715 172.7456 -66.9834 -5.7229 174.0217 176.5069 -3.7485 5.4841 -174.2605 -175.4604 4.7951 11.1686 -167.0356 -176.0763 5.7195 25.3176 -153.5393 -147.3902 33.7529 170.9717 -7.1635 92.7887 -88.4539 -174.3307 6.8369 -178.2567 -58.2544 62.8823 -178.3338 -59.3767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0244331887 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 0 274.96049999999997 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AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;30,34,22,24,25,26,27,29,28/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:1.5806,-.9624,.9416;1.7941,-2.5282,2.5337;3.0178,-2.3572,1.9674;1.4697,-3.1857,3.3339;3.9717,-2.8317,2.1729;.939,-1.6605,1.8894;-.0692,-1.5359,2.0531;2.8532,-1.3896,.9959;3.5637,-1.0356,.3655;2.0231,1.1038,-.6938;.1883,-.7135,-1.262;2.1151,1.3496,-2.0132;2.6849,1.6862,-.0349;.3431,-.3996,-2.56;-.5054,-1.5354,-1.0285;1.2549,.6776,-3.0221;2.802,2.0895,-2.4402;-.2024,-.9029,-3.3664;.9364,.0931,-.0916;1.2937,1.0057,-4.1971;.1106,.7379,.5598;-2.8282,-.439,-.1161;-3.1686,-1.4638,-.2702;-2.8466,.4163,-1.3142;-2.2807,-.135,1.2086;-3.3978,.0617,-2.3304;-1.7906,-1.0041,1.9125;-2.3828,1.1268,1.5763;-2.1847,1.5575,-1.1748;-2.0017,2.3269,-2.354;-1.4179,3.2034,-2.0545;-1.4477,1.747,-3.1068;-2.97,2.6322,-2.7758;-1.7574,1.4945,2.7959;-1.9782,2.5568,2.9412;-2.1519,.9011,3.633;-.6708,1.3425,2.7182; 0.000000 2.243216 0.000000 2.250170 1.359209 0.000000 3.267733 1.085229 2.224869 0.000000 3.275365 2.228126 1.085082 2.780837 0.000000 1.340604 1.378071 2.193784 2.166627 3.263335 0.000000 2.070225 2.165035 3.195506 2.594341 4.245290 1.028979 0.000000 1.343460 2.187035 1.381051 3.256702 2.171732 2.129719 3.111126 0.000000 2.066443 3.171857 2.147267 4.221232 2.580540 3.098682 4.036847 1.013687 0.000000 2.672082 4.864289 4.477781 5.910055 5.244440 3.935746 4.346401 3.124301 2.841315 0.000000 2.618476 4.503258 4.597526 5.373643 5.531746 3.375182 3.425257 3.557648 3.761167 2.644279 0.000000 3.789752 5.984562 5.513670 7.041070 6.201133 5.066998 5.443512 4.135499 3.666877 1.345242 2.921201 0.000000 3.031186 5.015177 4.524237 6.046480 5.190530 4.236886 4.725017 3.248209 2.888039 1.100585 3.673879 2.086113 0.000000 3.756239 5.708088 5.611033 6.615843 6.440696 4.662851 4.768820 4.463708 4.397211 2.926640 1.344360 2.549217 4.026227 0.000000 2.925897 4.354626 4.697215 5.065090 5.654570 3.258254 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2.807098 3.328805 2.840782 3.760702 4.250900 4.266718 1.233752 4.909130 0.000000 4.563997 5.722924 6.495874 6.157857 7.563331 4.439178 3.677074 5.866694 6.437762 5.123399 3.238434 5.588783 5.909061 4.003919 2.725828 5.134543 6.594963 4.204076 3.802130 5.977610 3.237033 0.000000 4.926905 5.798523 6.639017 6.121135 7.669700 4.644890 3.874163 6.153870 6.775825 5.807410 3.579842 6.234671 6.651378 4.325293 2.770040 5.632637 7.278933 4.324313 4.393983 6.436742 4.035999 1.090770 0.000000 5.156553 6.709193 7.270035 7.294569 8.318674 5.376610 4.781663 6.409815 6.783995 4.957004 3.238811 5.096923 5.817813 3.520263 3.061447 4.450615 5.997841 3.597740 3.988840 5.079457 3.515738 1.472212 2.174542 0.000000 3.957916 4.907825 5.795484 5.281007 6.877114 3.627281 2.750687 5.289180 5.973187 4.865849 3.540355 5.648651 5.433203 4.599623 3.180790 5.573114 6.640444 5.083228 3.477412 6.580213 2.626996 1.465276 2.177300 2.643661 0.000000 6.044775 7.571209 8.092136 8.143895 9.108361 6.291354 5.731250 7.228086 7.545546 5.757656 3.821308 5.670236 6.701299 3.776257 3.551331 4.744030 6.523899 3.494918 4.878394 5.136732 4.595553 2.340564 2.573794 1.209191 3.716340 0.000000 3.508448 3.944446 4.995458 4.172472 6.050832 2.807553 1.807176 4.749041 5.573432 5.077478 3.752051 6.017138 5.573131 4.992144 3.253274 6.037697 7.043311 5.513557 3.557691 7.133010 2.911880 2.347613 2.621861 3.680313 1.221045 4.660625 0.000000 4.525062 5.632225 6.438772 6.043909 7.510404 4.347636 3.559502 5.838192 6.442325 4.956426 4.248902 5.758990 5.346997 5.183590 4.170999 5.880497 6.628807 5.770966 3.855900 6.845734 2.720589 2.348269 3.276873 3.012486 1.318277 4.174557 2.237066 0.000000 5.000651 6.802702 7.229411 7.495409 8.268866 5.431650 4.946086 6.227126 6.491622 4.259402 3.285725 4.385713 5.002860 3.484075 3.522444 4.002193 5.172116 3.845264 3.613737 4.640912 2.991438 2.349690 3.303758 1.326623 2.924820 2.245987 4.030976 2.791676 0.000000 5.874828 7.865739 8.112403 8.648218 9.098716 6.523348 6.170744 6.971645 7.048164 4.522292 3.902918 4.244975 5.268109 3.602059 4.348975 3.711135 4.810325 3.833351 4.329074 4.000374 3.934025 3.652591 4.480350 2.333527 4.339452 2.660986 5.416930 4.127043 1.419805 0.000000 5.943242 8.013754 8.171421 8.842742 9.129220 6.690869 6.415004 6.974436 6.974454 4.254455 4.307007 3.990125 4.818105 4.042112 4.933748 3.802656 4.381458 4.478901 4.366921 4.095621 3.905054 4.360432 5.294484 3.218233 4.747348 3.723740 5.794762 4.292560 2.017602 1.094839 0.000000 5.735910 7.784686 7.907733 8.621173 8.843624 6.501484 6.269097 6.720640 6.701778 4.275770 3.483307 3.747977 5.149603 2.848448 3.997627 2.907707 4.315224 2.939370 4.184540 3.041963 4.109738 3.953274 4.617040 2.634564 4.781034 2.691803 5.734048 4.815649 2.076433 1.100061 1.797082 0.000000 6.888270 8.804386 9.123925 9.533494 10.125806 7.447970 7.007558 8.019318 8.124674 5.621511 4.843546 5.299532 6.354942 4.496117 5.147454 4.661649 5.807112 4.528278 5.376984 4.779626 4.919786 4.065265 4.805723 2.657352 4.899821 2.643625 6.049302 4.642412 2.082034 1.099402 1.804282 1.791821 0.000000 4.540581 5.372480 6.190661 5.710333 7.206055 4.248131 3.547510 5.728448 6.373596 5.159749 5.012707 6.176183 5.271049 6.056826 5.037239 6.602293 6.968395 6.792562 4.190273 7.645292 3.010312 3.655758 4.488109 4.386540 2.334210 5.569771 2.650335 1.419035 3.994111 5.222393 5.153821 5.916179 5.814510 0.000000 5.389600 6.344492 7.074946 6.709556 8.063958 5.234696 4.602466 6.534490 7.088871 5.597729 5.749357 6.539026 5.599906 6.662710 5.888444 7.038820 7.212996 7.410017 4.874693 8.004180 3.652713 4.363996 5.281551 4.841948 3.215480 6.002541 3.711233 2.017809 4.240612 5.300187 5.068429 6.124985 5.802908 1.094692 0.000000 4.964641 5.342213 6.333755 5.468813 7.318803 4.376766 3.573901 6.103457 6.862637 6.016056 5.660763 7.091423 6.120765 6.802199 5.511565 7.479728 7.926937 7.486393 4.905445 8.555329 3.819690 4.038447 4.675558 5.019216 2.639674 6.149697 2.592388 2.081858 4.852500 6.156192 6.179520 6.829037 6.688681 1.099261 1.802738 0.000000 3.679364 4.592577 5.277971 5.046327 6.266929 3.506674 3.014867 4.780043 5.396462 4.353859 4.561528 5.490730 4.354082 5.650022 4.727373 6.091124 6.263166 6.502610 3.469799 7.196874 2.373826 3.982712 4.800524 4.674734 2.655948 5.879293 2.722115 2.069234 4.182594 5.335511 5.176897 5.890517 6.093803 1.099982 1.798175 1.795919 0.000000 C13H16BN2O5(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 0 274.96049999999997 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;30,34,22,24,25,26,27,29,28/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:-2.3105,.4802,-.0321;-4.1701,-.5118,.7358;-4.4894,.777,.4452;-4.7784,-1.3212,1.1264;-5.4272,1.3162,.5295;-2.8349,-.6636,.4302;-2.2579,-1.5084,.541;-3.3278,1.3577,-.0247;-3.2049,2.3218,-.3128;-.6048,2.0042,-1.4134;.0796,.9664,.9204;.2953,2.978,-1.1868;-1.1759,2.0672,-2.3521;.9577,1.9746,1.0611;-.01,.2639,1.7628;1.1736,3.0033,.012;.4763,3.8033,-1.8851;1.5868,2.1004,1.9497;-.7721,.7552,-.425;2.0512,3.8436,.1285;-.3867,-.2645,-1.0029;1.3407,-2.0107,1.1054;1.1889,-2.2,2.1689;2.5062,-1.1739,.7759;.2879,-2.4955,.2089;3.3404,-.9034,1.6084;-.8595,-2.6517,.596;.6841,-2.7654,-1.0191;2.5202,-.7339,-.4755;3.5099,.2339,-.7913;3.3504,.4965,-1.8422;3.3875,1.126,-.1594;4.5191,-.1762,-.6434;-.3208,-3.119,-1.9566;.2018,-3.3335,-2.8943;-.8803,-4.0021,-1.6168;-1.014,-2.2763,-2.0957; 0.3460901 0.2777955 0.1837313 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= 390 390 390 390 390 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= 393 393 393 393 393 MxSgAt= 37 MxSgA2= 37. 1 0.7644 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 H H N H N H C C C H C H C H H B O H C H C C O O O O C H H H C H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.00078 0.00652 0.00160 0.00036 -0.00001 0.00109 -0.00027 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.14217 -0.01134 -0.05799 -0.05485 0.05980 0.06067 0.00920 -0.00353 -0.00131 0.00002 0.00127 0.00120 -0.00210 0.00002 0.00197 0.00195 0.87398 7.32913 1.79807 1.62596 -0.06453 0.35310 -1.22450 -0.00475 -0.02754 0.00023 0.01258 -0.00126 -0.00019 -0.00032 -0.00566 0.00069 0.00025 0.00224 -0.01455 0.00145 0.02962 159.82370 -50.68895 -65.19307 -61.66284 -36.25280 -36.77724 -5.57439 2.14248 -1.47439 0.06980 5.68986 5.35832 -2.35715 0.08162 8.80046 8.71544 0.31186 2.61522 0.64160 0.58018 -0.02302 0.12600 -0.43693 -0.00170 -0.00983 0.00008 0.00449 -0.00045 -0.00007 -0.00011 -0.00202 0.00025 0.00009 0.00080 -0.00519 0.00052 0.01057 57.02907 -18.08708 -23.26251 -22.00283 -12.93590 -13.12303 -1.98908 0.76449 -0.52610 0.02490 2.03028 1.91198 -0.84109 0.02912 3.14022 3.10989 0.29153 2.44473 0.59977 0.54236 -0.02152 0.11778 -0.40845 -0.00159 -0.00919 0.00008 0.00420 -0.00042 -0.00006 -0.00011 -0.00189 0.00023 0.00008 0.00075 -0.00485 0.00048 0.00988 53.31145 -16.90801 -21.74607 -20.56851 -12.09263 -12.26757 -1.85942 0.71465 -0.49180 0.02328 1.89793 1.78734 -0.78626 0.02723 2.93552 2.90716 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 0.002499 0.009793 0.003186 0.008140 0.000862 0.004554 0.009530 0.001282 0.000993 0.000790 0.001240 0.000545 0.000624 0.000688 0.001350 0.000500 0.000383 0.000464 0.001615 0.000339 0.001697 0.041553 -0.010047 0.000031 0.001274 0.029852 -0.113386 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0.016380382 -0.001955955 0.000809195 -0.002152469 0.001261462 -0.001051505 -0.002296794 -0.000272429 -0.001218202 -0.002340416 0.000198661 0.089772214 0.019465904 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7622 0.7599 0.7602 0.7606 0.7609 0.7605 0.7606 0.7606 0.7605 0.7604 0.7604 0.7604 0.7603 0.7602 0.7602 0.7600 0.7600 0.7599 0.7599 0.7598 0.7596 0.7596 0.7596 0.7596 0.7595 0.7594 0.7591 0.7594 0.7596 0.7594 0.7597 0.7595 0.7596 0.7596 0.7595 0.7595 0.7595 0.7594 0.7587 0.7588 0.7583 0.7585 0.7586 0.7587 0.7589 0.7591 0.7594 0.7594 0.7594 0.7593 0.7592 0.7592 0.7592 0.7592 0.7592 0.7592 0.7592 0.7592 0.7592 0.7592 0.7592 0.7592 0.7592 0.7592 0.7592 open 1 1 1 -1014.38447518869 -1014.38447584343 -0.000000654732 -1014.38447587782 -0.000000034392 -1014.38447587993 -0.000000002110 -1014.38447588116 -0.000000001231 -1014.38447588122 -0.000000000061 -1014.38447588124 -0.000000000016 -1014.38447588 7 0.7592 1.004818583284e+03 -5.755676622707e+03 2.041568728589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572542128 LenY= 1572385662 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. 0.7592 (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 H H N H N H C C C H C H C H H B O H C H C C O O O O C H H H C H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.00029 0.00007 0.00006 0.00000 0.00001 0.00146 -0.00009 -0.00001 0.00000 -0.00015 0.00448 0.00003 0.00003 0.00193 0.00147 -0.00001 -0.00002 -0.00008 -0.00017 0.00067 -0.00015 0.16547 -0.01222 -0.05417 -0.04960 0.04534 0.04107 0.01162 -0.00396 -0.00136 0.00003 0.00121 0.00076 0.00030 0.00001 0.00081 0.00099 -0.33085 0.08228 0.06190 0.00979 0.03546 0.47289 -0.41970 -0.00384 0.01385 -0.17064 5.03761 0.02959 0.11249 2.16699 6.58828 -0.01376 -0.07270 -0.34450 -0.24814 -0.40519 -0.65679 186.02136 -54.62526 -60.89297 -55.76043 -27.48407 -24.89773 -7.04606 2.39771 -1.52602 0.14026 5.41692 3.39383 0.34040 0.04316 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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)|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)|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) 0 2-A -1014.3844759 0.759225 0. 0.750068 6.868E-9 6.293E-6 6.2614565,5.4345824,-11.6960388,-10.5503625,6.906596,-2.1069764 C01 [X(C13H16B1N2O5)] 1.104795 -1.045567 3.8316342 -0.000019154 -0.000013429 0.000003835 -0.000004620 0.000001387 0.000004794 0.000003673 0.000001756 -0.000006093 -0.000000289 0.000003085 0.000003452 -0.000001504 -0.000003503 -0.000001726 0.000009795 -0.000002359 0.000000073 -0.000014087 0.000003662 -0.000002140 0.000006564 0.000005633 0.000004751 -0.000000776 0.000003784 0.000000240 -0.000001147 -0.000005151 -0.000006921 -0.000000971 0.000001588 0.000001564 0.000007188 -0.000003998 -0.000002323 -0.000001790 -0.000000340 0.000002815 -0.000001200 -0.000008693 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AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;30,34,22,24,25,26,27,29,28/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:1.5806,-.9624,.9416;1.7941,-2.5282,2.5337;3.0178,-2.3572,1.9674;1.4697,-3.1857,3.3339;3.9717,-2.8317,2.1729;.939,-1.6605,1.8894;-.0692,-1.5359,2.0531;2.8532,-1.3896,.9959;3.5637,-1.0356,.3655;2.0231,1.1038,-.6938;.1883,-.7135,-1.262;2.1151,1.3496,-2.0132;2.6849,1.6862,-.0349;.3431,-.3996,-2.56;-.5054,-1.5354,-1.0285;1.2549,.6776,-3.0221;2.802,2.0895,-2.4402;-.2024,-.9029,-3.3664;.9364,.0931,-.0916;1.2937,1.0057,-4.1971;.1106,.7379,.5598;-2.8282,-.439,-.1161;-3.1686,-1.4638,-.2702;-2.8466,.4163,-1.3142;-2.2807,-.135,1.2086;-3.3978,.0617,-2.3304;-1.7906,-1.0041,1.9125;-2.3828,1.1268,1.5763;-2.1847,1.5575,-1.1748;-2.0017,2.3269,-2.354;-1.4179,3.2034,-2.0545;-1.4477,1.747,-3.1068;-2.97,2.6322,-2.7758;-1.7574,1.4945,2.7959;-1.9782,2.5568,2.9412;-2.1519,.9011,3.633;-.6708,1.3425,2.7182; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 105 C1[X(C13H16BN2O5)] 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 0 274.96049999999997 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;30,34,22,24,25,26,27,29,28/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:1.5806,-.9624,.9416;1.7941,-2.5282,2.5337;3.0178,-2.3572,1.9674;1.4697,-3.1857,3.3339;3.9717,-2.8317,2.1729;.939,-1.6605,1.8894;-.0692,-1.5359,2.0531;2.8532,-1.3896,.9959;3.5637,-1.0356,.3655;2.0231,1.1038,-.6938;.1883,-.7135,-1.262;2.1151,1.3496,-2.0132;2.6849,1.6862,-.0349;.3431,-.3996,-2.56;-.5054,-1.5354,-1.0285;1.2549,.6776,-3.0221;2.802,2.0895,-2.4402;-.2024,-.9029,-3.3664;.9364,.0931,-.0916;1.2937,1.0057,-4.1971;.1106,.7379,.5598;-2.8282,-.439,-.1161;-3.1686,-1.4638,-.2702;-2.8466,.4163,-1.3142;-2.2807,-.135,1.2086;-3.3978,.0617,-2.3304;-1.7906,-1.0041,1.9125;-2.3828,1.1268,1.5763;-2.1847,1.5575,-1.1748;-2.0017,2.3269,-2.354;-1.4179,3.2034,-2.0545;-1.4477,1.747,-3.1068;-2.97,2.6322,-2.7758;-1.7574,1.4945,2.7959;-1.9782,2.5568,2.9412;-2.1519,.9011,3.633;-.6708,1.3425,2.7182; 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 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 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 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 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: "22_2COOMe_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 14 14 16 19 22 22 22 24 24 25 25 28 29 30 30 30 34 34 34 6 8 19 3 4 6 5 8 7 27 9 12 13 19 14 15 19 16 17 16 18 20 21 23 24 25 26 29 27 28 34 30 31 32 33 35 36 37 1.3406 1.3435 1.6114 1.3592 1.0852 1.3781 1.0851 1.3811 1.029 1.8072 1.0137 1.3452 1.1006 1.6016 1.3444 1.1005 1.6063 1.4863 1.0962 1.485 1.096 1.2206 1.2338 1.0908 1.4722 1.4653 1.2092 1.3266 1.221 1.3183 1.419 1.4198 1.0948 1.1001 1.0994 1.0947 1.0993 1.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 23 23 24 22 22 26 22 22 27 7 25 24 29 29 29 31 31 32 28 28 28 35 35 36 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 22 22 22 24 24 24 25 25 25 27 28 29 30 30 30 30 30 30 34 34 34 34 34 34 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 21 11 21 21 24 25 25 26 29 29 27 28 28 25 34 30 31 32 33 32 33 33 35 36 37 36 37 37 105.0216 127.0944 127.7931 130.7285 106.5349 122.7362 131.1163 105.8977 122.9858 111.1926 121.2152 127.5775 111.352 121.8612 126.7664 116.7092 122.0371 121.1151 116.8607 122.18 120.9315 122.9255 123.2421 113.7926 122.7202 123.081 114.1916 118.1684 120.9002 120.9309 112.5358 108.9321 105.7467 111.037 108.8359 109.5949 115.2784 116.0507 128.309 121.2813 114.0793 124.6127 121.5681 114.9474 123.474 129.5378 116.9739 116.3082 105.9859 110.3363 110.834 109.9202 110.6273 109.1081 106.0612 110.8834 109.8122 110.5074 110.0365 109.4933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A61 A62 6 6 7 7 27 27 21 21 -1 -2 164.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1627 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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 23 23 25 25 23 23 24 24 22 26 22 28 22 27 25 25 25 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 22 22 22 22 22 22 22 22 24 24 25 25 25 25 28 28 28 29 29 29 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 27 27 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 24 24 24 24 25 25 25 25 29 29 27 27 28 28 34 34 34 30 30 30 2 7 2 7 3 9 3 9 10 11 21 10 11 21 5 8 5 8 1 7 1 7 1 9 1 9 25 25 16 17 16 17 1 11 21 1 11 21 16 18 16 18 1 10 21 1 10 21 14 20 14 20 12 20 12 20 26 29 26 29 27 28 27 28 30 30 7 7 34 34 35 36 37 31 32 33 -0.3585 -179.0665 176.3716 -2.3365 0.2826 178.745 -176.4168 2.0456 159.0413 -77.3718 40.3441 -24.9563 98.6306 -143.6535 -0.0702 -179.8789 179.6922 -0.1165 0.3033 178.9091 -179.9107 -1.3048 -0.1036 -178.4734 -179.9318 1.6984 -4.5499 178.7635 -177.8212 -0.2608 -2.0582 175.5022 131.4087 9.0007 -111.7195 -53.0126 -175.4206 63.8591 -179.4163 1.612 2.4871 -176.4847 -133.7081 -9.234 111.0371 48.2715 172.7456 -66.9834 -5.7229 174.0217 176.5069 -3.7485 5.4841 -174.2605 -175.4604 4.7951 11.1686 -167.0356 -176.0763 5.7195 25.3176 -153.5393 -147.3902 33.7529 170.9717 -7.1635 92.7887 -88.4539 -174.3307 6.8369 -178.2567 -58.2544 62.8823 -178.3338 -59.3767 61.5925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00192 0.00275 0.00319 0.00353 0.00429 0.00682 0.00825 0.00944 0.01014 0.01172 0.01315 0.01360 0.01419 0.01529 0.01655 0.01878 0.02041 0.02141 0.02219 0.02485 0.02836 0.03066 0.03648 0.03786 0.04070 0.04726 0.04916 0.04967 0.05519 0.06489 0.07010 0.08171 0.08227 0.08351 0.08409 0.09382 0.09593 0.10165 0.10206 0.10510 0.10530 0.10600 0.10988 0.11502 0.12031 0.13231 0.13320 0.13502 0.14379 0.15205 0.15673 0.18440 0.18843 0.18974 0.19087 0.19177 0.19231 0.19264 0.20716 0.21863 0.22388 0.22497 0.23096 0.24134 0.24326 0.24858 0.25298 0.26367 0.27411 0.28951 0.29239 0.32165 0.34300 0.34431 0.34565 0.34634 0.34682 0.34712 0.35531 0.35686 0.35789 0.35878 0.36251 0.36988 0.37328 0.38415 0.38543 0.39835 0.40219 0.42653 0.43345 0.43657 0.46628 0.47990 0.48562 0.51637 0.53875 0.54993 0.60510 0.61790 0.85916 0.86671 0.90370 1.74697 Angle between quadratic step and forces= 74.57 degrees. 1 2 0.00070063 0.00000025 0.00000018 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.53337 2.53877 3.04514 2.56853 2.05079 2.60418 2.05051 2.60981 1.94449 3.41507 1.91559 2.54214 2.07980 3.02656 2.54047 2.07968 3.03543 2.80877 2.07146 2.80633 2.07109 2.30658 2.33145 2.06126 2.78208 2.76897 2.28504 2.50695 2.30744 2.49118 2.68159 2.68304 2.06895 2.07881 2.07757 2.06867 2.07730 2.07867 1.83297 2.21822 2.23041 2.28164 1.85938 2.14215 2.28841 1.84826 2.14651 1.94068 2.11560 2.22665 1.94346 2.12688 2.21249 2.03696 2.12995 2.11386 2.03960 2.13244 2.11065 2.14545 2.15098 1.98606 2.14187 2.14817 1.99302 2.06243 2.11011 2.11064 1.96412 1.90122 1.84563 1.93796 1.89954 1.91279 2.01199 2.02547 2.23942 2.11676 1.99106 2.17490 2.12176 2.00621 2.15503 2.26086 2.04158 2.02996 1.84980 1.92573 1.93442 1.91847 1.93081 1.90430 1.85112 1.93528 1.91658 1.92872 1.92050 1.91102 2.86372 3.03971 -0.00626 -3.12530 3.07827 -0.04078 0.00493 3.11969 -3.07905 0.03570 2.77579 -1.35039 0.70414 -0.43557 1.72143 -2.50723 -0.00123 -3.13948 3.13622 -0.00203 0.00529 3.12255 -3.14003 -0.02277 -0.00181 -3.11495 -3.14040 0.02964 -0.07941 3.12001 -3.10356 -0.00455 -0.03592 3.06309 2.29351 0.15709 -1.94987 -0.92525 -3.06167 1.11455 -3.13140 0.02813 0.04341 -3.08024 -2.33365 -0.16116 1.93796 0.84250 3.01498 -1.16908 -0.09988 3.03725 3.08063 -0.06542 0.09572 -3.04142 -3.06236 0.08369 0.19493 -2.91532 -3.07311 0.09982 0.44188 -2.67977 -2.57244 0.58910 2.98402 -0.12503 1.61947 -1.54381 -3.04264 0.11933 -3.11117 -1.01673 1.09750 -3.11251 -1.03632 1.07499 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00002 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 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00035 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00003 -0.00000 0.00001 0.00002 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00017 -0.00019 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00005 0.00001 0.00007 -0.00007 -0.00007 0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00000 -0.00012 -0.00005 0.00006 -0.00004 0.00011 0.00006 0.00000 -0.00008 0.00005 -0.00000 0.00002 -0.00002 -0.00010 0.00005 0.00006 -0.00004 0.00003 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00008 0.00006 0.00001 0.00001 -0.00005 0.00023 -0.00001 -0.00005 0.00005 0.00001 0.00005 0.00005 -0.00003 -0.00003 -0.00019 -0.00037 -0.00030 -0.00011 -0.00028 -0.00021 0.00017 0.00010 0.00013 0.00006 -0.00003 0.00001 -0.00007 -0.00003 -0.00007 -0.00007 -0.00013 -0.00013 0.00044 0.00020 -0.00001 0.00000 0.00009 0.00010 -0.00047 -0.00028 -0.00040 -0.00036 -0.00017 -0.00029 0.00011 0.00002 -0.00002 -0.00011 0.00047 0.00025 0.00039 0.00033 0.00011 0.00026 0.00016 0.00030 0.00015 0.00030 -0.00020 -0.00034 -0.00011 -0.00025 -0.00025 -0.00018 -0.00049 -0.00042 -0.00003 -0.00009 0.00021 0.00015 -0.00018 -0.00011 -0.00058 -0.00052 0.00001 -0.00005 0.00111 0.00118 0.00115 0.00087 0.00085 0.00087 -0.00002 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00035 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00003 -0.00000 0.00001 0.00002 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00017 -0.00019 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00005 0.00001 0.00007 -0.00007 -0.00007 0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00000 -0.00012 -0.00005 0.00006 -0.00004 0.00011 0.00006 0.00000 -0.00008 0.00005 -0.00000 0.00002 -0.00002 -0.00010 0.00005 0.00006 -0.00004 0.00003 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00008 0.00006 0.00001 0.00001 -0.00005 0.00023 -0.00001 -0.00005 0.00005 0.00001 0.00005 0.00005 -0.00003 -0.00003 -0.00019 -0.00037 -0.00030 -0.00011 -0.00028 -0.00021 0.00017 0.00010 0.00013 0.00006 -0.00003 0.00001 -0.00007 -0.00003 -0.00007 -0.00007 -0.00013 -0.00013 0.00044 0.00020 -0.00001 0.00000 0.00009 0.00010 -0.00047 -0.00028 -0.00040 -0.00036 -0.00017 -0.00029 0.00011 0.00002 -0.00002 -0.00011 0.00047 0.00025 0.00039 0.00033 0.00011 0.00026 0.00016 0.00030 0.00015 0.00030 -0.00020 -0.00034 -0.00011 -0.00025 -0.00025 -0.00018 -0.00049 -0.00042 -0.00003 -0.00009 0.00021 0.00015 -0.00018 -0.00011 -0.00058 -0.00052 0.00001 -0.00005 0.00111 0.00118 0.00115 0.00087 0.00085 0.00087 2.53335 2.53878 3.04514 2.56855 2.05079 2.60418 2.05051 2.60979 1.94452 3.41472 1.91560 2.54214 2.07981 3.02657 2.54047 2.07968 3.03546 2.80878 2.07146 2.80635 2.07110 2.30656 2.33141 2.06126 2.78208 2.76900 2.28504 2.50696 2.30746 2.49114 2.68163 2.68303 2.06895 2.07882 2.07757 2.06866 2.07729 2.07866 1.83299 2.21839 2.23022 2.28164 1.85939 2.14215 2.28840 1.84826 2.14651 1.94066 2.11558 2.22669 1.94345 2.12684 2.21254 2.03697 2.13002 2.11378 2.03954 2.13247 2.11069 2.14544 2.15097 1.98608 2.14190 2.14818 1.99299 2.06241 2.11013 2.11064 1.96400 1.90117 1.84569 1.93792 1.89965 1.91285 2.01199 2.02539 2.23947 2.11676 1.99108 2.17488 2.12166 2.00626 2.15509 2.26082 2.04161 2.02994 1.84980 1.92573 1.93442 1.91846 1.93081 1.90431 1.85111 1.93529 1.91651 1.92878 1.92050 1.91102 2.86367 3.03994 -0.00627 -3.12535 3.07832 -0.04077 0.00498 3.11974 -3.07908 0.03568 2.77560 -1.35076 0.70384 -0.43568 1.72115 -2.50743 -0.00106 -3.13938 3.13635 -0.00197 0.00526 3.12256 -3.14010 -0.02280 -0.00188 -3.11502 -3.14054 0.02951 -0.07897 3.12021 -3.10357 -0.00455 -0.03583 3.06319 2.29304 0.15681 -1.95027 -0.92561 -3.06184 1.11426 -3.13129 0.02815 0.04339 -3.08035 -2.33318 -0.16092 1.93836 0.84283 3.01509 -1.16882 -0.09972 3.03756 3.08078 -0.06513 0.09552 -3.04176 -3.06247 0.08343 0.19468 -2.91550 -3.07360 0.09940 0.44185 -2.67985 -2.57223 0.58925 2.98384 -0.12514 1.61888 -1.54433 -3.04263 0.11928 -3.11006 -1.01555 1.09865 -3.11164 -1.03547 1.07586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.003113 0.000701 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.626063e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 395 A 374 A 374 637 395 77 76 1694.9348046533 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 -0.0299697004 0.000000 2.243216 0.000000 2.250170 1.359209 0.000000 3.267733 1.085229 2.224869 0.000000 3.275365 2.228126 1.085082 2.780837 0.000000 1.340604 1.378071 2.193784 2.166627 3.263335 0.000000 2.070225 2.165035 3.195506 2.594341 4.245290 1.028979 0.000000 1.343460 2.187035 1.381051 3.256702 2.171732 2.129719 3.111126 0.000000 2.066443 3.171857 2.147267 4.221232 2.580540 3.098682 4.036847 1.013687 0.000000 2.672082 4.864289 4.477781 5.910055 5.244440 3.935746 4.346401 3.124301 2.841315 0.000000 2.618476 4.503258 4.597526 5.373643 5.531746 3.375182 3.425257 3.557648 3.761167 2.644279 0.000000 3.789752 5.984562 5.513670 7.041070 6.201133 5.066998 5.443512 4.135499 3.666877 1.345242 2.921201 0.000000 3.031186 5.015177 4.524237 6.046480 5.190530 4.236886 4.725017 3.248209 2.888039 1.100585 3.673879 2.086113 0.000000 3.756239 5.708088 5.611033 6.615843 6.440696 4.662851 4.768820 4.463708 4.397211 2.926640 1.344360 2.549217 4.026227 0.000000 2.925897 4.354626 4.697215 5.065090 5.654570 3.258254 3.112336 3.924193 4.330210 3.670254 1.100518 4.019906 4.641498 2.086955 0.000000 4.301949 6.437011 6.100256 7.441081 6.832616 5.448808 5.692998 4.792887 4.443150 2.488474 2.484140 1.486337 3.461988 1.485044 3.459835 0.000000 4.716234 6.861418 6.264742 7.933635 6.846008 6.023192 6.447976 4.890125 4.268345 2.151270 4.009562 1.096170 2.441714 3.500862 5.106012 2.173792 0.000000 4.662758 6.437299 6.397983 7.273285 7.199137 5.431396 5.457934 5.348150 5.303618 4.015266 2.148693 3.503641 5.112593 1.095975 2.440780 2.177255 4.340355 0.000000 1.611420 3.807791 3.817823 4.771691 4.784963 2.645703 2.874820 2.656103 2.895810 1.601589 1.606283 2.580809 2.366039 2.586036 2.368242 3.005109 3.603005 3.607343 0.000000 5.510207 7.618599 7.230708 8.620589 7.904108 6.654341 6.883461 5.927604 5.489768 3.579768 3.576664 2.358470 4.441044 2.357665 4.442266 1.220588 2.556651 2.563416 4.220844 0.000000 2.279889 4.171109 4.473606 4.993770 5.500285 2.864760 2.726243 3.498311 3.886832 2.315847 2.330563 3.318535 2.807098 3.328805 2.840782 3.760702 4.250900 4.266718 1.233752 4.909130 0.000000 4.563997 5.722924 6.495874 6.157857 7.563331 4.439178 3.677074 5.866694 6.437762 5.123399 3.238434 5.588783 5.909061 4.003919 2.725828 5.134543 6.594963 4.204076 3.802130 5.977610 3.237033 0.000000 4.926905 5.798523 6.639017 6.121135 7.669700 4.644890 3.874163 6.153870 6.775825 5.807410 3.579842 6.234671 6.651378 4.325293 2.770040 5.632637 7.278933 4.324313 4.393983 6.436742 4.035999 1.090770 0.000000 5.156553 6.709193 7.270035 7.294569 8.318674 5.376610 4.781663 6.409815 6.783995 4.957004 3.238811 5.096923 5.817813 3.520263 3.061447 4.450615 5.997841 3.597740 3.988840 5.079457 3.515738 1.472212 2.174542 0.000000 3.957916 4.907825 5.795484 5.281007 6.877114 3.627281 2.750687 5.289180 5.973187 4.865849 3.540355 5.648651 5.433203 4.599623 3.180790 5.573114 6.640444 5.083228 3.477412 6.580213 2.626996 1.465276 2.177300 2.643661 0.000000 6.044775 7.571209 8.092136 8.143895 9.108361 6.291354 5.731250 7.228086 7.545546 5.757656 3.821308 5.670236 6.701299 3.776257 3.551331 4.744030 6.523899 3.494918 4.878394 5.136732 4.595553 2.340564 2.573794 1.209191 3.716340 0.000000 3.508448 3.944446 4.995458 4.172472 6.050832 2.807553 1.807176 4.749041 5.573432 5.077478 3.752051 6.017138 5.573131 4.992144 3.253274 6.037697 7.043311 5.513557 3.557691 7.133010 2.911880 2.347613 2.621861 3.680313 1.221045 4.660625 0.000000 4.525062 5.632225 6.438772 6.043909 7.510404 4.347636 3.559502 5.838192 6.442325 4.956426 4.248902 5.758990 5.346997 5.183590 4.170999 5.880497 6.628807 5.770966 3.855900 6.845734 2.720589 2.348269 3.276873 3.012486 1.318277 4.174557 2.237066 0.000000 5.000651 6.802702 7.229411 7.495409 8.268866 5.431650 4.946086 6.227126 6.491622 4.259402 3.285725 4.385713 5.002860 3.484075 3.522444 4.002193 5.172116 3.845264 3.613737 4.640912 2.991438 2.349690 3.303758 1.326623 2.924820 2.245987 4.030976 2.791676 0.000000 5.874828 7.865739 8.112403 8.648218 9.098716 6.523348 6.170744 6.971645 7.048164 4.522292 3.902918 4.244975 5.268109 3.602059 4.348975 3.711135 4.810325 3.833351 4.329074 4.000374 3.934025 3.652591 4.480350 2.333527 4.339452 2.660986 5.416930 4.127043 1.419805 0.000000 5.943242 8.013754 8.171421 8.842742 9.129220 6.690869 6.415004 6.974436 6.974454 4.254455 4.307007 3.990125 4.818105 4.042112 4.933748 3.802656 4.381458 4.478901 4.366921 4.095621 3.905054 4.360432 5.294484 3.218233 4.747348 3.723740 5.794762 4.292560 2.017602 1.094839 0.000000 5.735910 7.784686 7.907733 8.621173 8.843624 6.501484 6.269097 6.720640 6.701778 4.275770 3.483307 3.747977 5.149603 2.848448 3.997627 2.907707 4.315224 2.939370 4.184540 3.041963 4.109738 3.953274 4.617040 2.634564 4.781034 2.691803 5.734048 4.815649 2.076433 1.100061 1.797082 0.000000 6.888270 8.804386 9.123925 9.533494 10.125806 7.447970 7.007558 8.019318 8.124674 5.621511 4.843546 5.299532 6.354942 4.496117 5.147454 4.661649 5.807112 4.528278 5.376984 4.779626 4.919786 4.065265 4.805723 2.657352 4.899821 2.643625 6.049302 4.642412 2.082034 1.099402 1.804282 1.791821 0.000000 4.540581 5.372480 6.190661 5.710333 7.206055 4.248131 3.547510 5.728448 6.373596 5.159749 5.012707 6.176183 5.271049 6.056826 5.037239 6.602293 6.968395 6.792562 4.190273 7.645292 3.010312 3.655758 4.488109 4.386540 2.334210 5.569771 2.650335 1.419035 3.994111 5.222393 5.153821 5.916179 5.814510 0.000000 5.389600 6.344492 7.074946 6.709556 8.063958 5.234696 4.602466 6.534490 7.088871 5.597729 5.749357 6.539026 5.599906 6.662710 5.888444 7.038820 7.212996 7.410017 4.874693 8.004180 3.652713 4.363996 5.281551 4.841948 3.215480 6.002541 3.711233 2.017809 4.240612 5.300187 5.068429 6.124985 5.802908 1.094692 0.000000 4.964641 5.342213 6.333755 5.468813 7.318803 4.376766 3.573901 6.103457 6.862637 6.016056 5.660763 7.091423 6.120765 6.802199 5.511565 7.479728 7.926937 7.486393 4.905445 8.555329 3.819690 4.038447 4.675558 5.019216 2.639674 6.149697 2.592388 2.081858 4.852500 6.156192 6.179520 6.829037 6.688681 1.099261 1.802738 0.000000 3.679364 4.592577 5.277971 5.046327 6.266929 3.506674 3.014867 4.780043 5.396462 4.353859 4.561528 5.490730 4.354082 5.650022 4.727373 6.091124 6.263166 6.502610 3.469799 7.196874 2.373826 3.982712 4.800524 4.674734 2.655948 5.879293 2.722115 2.069234 4.182594 5.335511 5.176897 5.890517 6.093803 1.099982 1.798175 1.795919 0.000000 C13H16BN2O5(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 0 274.96049999999997 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;30,34,22,24,25,26,27,29,28/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:-2.3105,.4802,-.0321;-4.1701,-.5118,.7358;-4.4894,.777,.4452;-4.7784,-1.3212,1.1264;-5.4272,1.3162,.5295;-2.8349,-.6636,.4302;-2.2579,-1.5084,.541;-3.3278,1.3577,-.0247;-3.2049,2.3218,-.3128;-.6048,2.0042,-1.4134;.0796,.9664,.9204;.2953,2.978,-1.1868;-1.1759,2.0672,-2.3521;.9577,1.9746,1.0611;-.01,.2639,1.7628;1.1736,3.0033,.012;.4763,3.8033,-1.8851;1.5868,2.1004,1.9497;-.7721,.7552,-.425;2.0512,3.8436,.1285;-.3867,-.2645,-1.0029;1.3407,-2.0107,1.1054;1.1889,-2.2,2.1689;2.5062,-1.1739,.7759;.2879,-2.4955,.2089;3.3404,-.9034,1.6084;-.8595,-2.6517,.596;.6841,-2.7654,-1.0191;2.5202,-.7339,-.4755;3.5099,.2339,-.7913;3.3504,.4965,-1.8422;3.3875,1.126,-.1594;4.5191,-.1762,-.6434;-.3208,-3.119,-1.9566;.2018,-3.3335,-2.8943;-.8803,-4.0021,-1.6168;-1.014,-2.2763,-2.0957; 0.3460901 0.2777955 0.1837313 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= 393 393 393 393 393 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -1014.38447588125 -1014.38447588 1 0.7592 1.004818580062e+03 -5.755676613966e+03 2.041568723070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572542128 LenY= 1572385662 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. 0.7592 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. 11167 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= 4.55D-14 1.00D-09 XBig12= 1.83D+02 3.66D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.55D-14 1.00D-09 XBig12= 2.81D+01 6.76D-01. 111 vectors produced by pass 2 Test12= 4.55D-14 1.00D-09 XBig12= 1.21D+00 2.08D-01. 111 vectors produced by pass 3 Test12= 4.55D-14 1.00D-09 XBig12= 2.38D-02 1.98D-02. 111 vectors produced by pass 4 Test12= 4.55D-14 1.00D-09 XBig12= 3.03D-04 2.30D-03. 111 vectors produced by pass 5 Test12= 4.55D-14 1.00D-09 XBig12= 3.09D-06 1.93D-04. 111 vectors produced by pass 6 Test12= 4.55D-14 1.00D-09 XBig12= 2.73D-08 1.57D-05. 71 vectors produced by pass 7 Test12= 4.55D-14 1.00D-09 XBig12= 2.33D-10 1.05D-06. 14 vectors produced by pass 8 Test12= 4.55D-14 1.00D-09 XBig12= 1.87D-12 9.41D-08. 3 vectors produced by pass 9 Test12= 4.55D-14 1.00D-09 XBig12= 1.51D-14 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 865 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.636 31.873 178.406 5.145 -6.878 139.769 212.677 38.933 202.402 8.162 -5.187 166.068 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 H H N H N H C C C H C H C H H B O H C H C C O O O O C H H H C H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.00029 0.00007 0.00006 0.00000 0.00001 0.00146 -0.00009 -0.00001 0.00000 -0.00015 0.00448 0.00003 0.00003 0.00193 0.00147 -0.00001 -0.00002 -0.00008 -0.00017 0.00067 -0.00015 0.16547 -0.01222 -0.05417 -0.04960 0.04534 0.04107 0.01162 -0.00396 -0.00136 0.00003 0.00121 0.00076 0.00030 0.00001 0.00081 0.00099 -0.33079 0.08228 0.06191 0.00979 0.03546 0.47289 -0.41970 -0.00384 0.01385 -0.17063 5.03785 0.02959 0.11249 2.16672 6.58819 -0.01365 -0.07270 -0.34441 -0.24818 -0.40510 -0.65666 186.02132 -54.62527 -60.89315 -55.76037 -27.48437 -24.89765 -7.04610 2.39778 -1.52602 0.14026 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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) 0 2-A -1014.3844759 0.759225 0. 0.750068 4.453E-9 6.281E-6 0.2891502 0.3104905 -1014.0739854 -1014.0730412 -1014.1489367 6.2614403,5.4345713,-11.6960116,-10.5503494,6.9065932,-2.1069956 C01 [X(C13H16B1N2O5)] 1.1047947 -1.0455694 3.8316326 0.4445093 -0.1345672 0.0137127 -0.1052786 0.2180128 -0.1797859 0.0161541 -0.181761 0.4059614 0.1860046 -0.0574386 -0.0553158 -0.169552 0.0087159 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Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C13H16BN2O5)] 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 0 274.96049999999997 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;30,34,22,24,25,26,27,29,28/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:1.5806,-.9624,.9416;1.7941,-2.5282,2.5337;3.0178,-2.3572,1.9674;1.4697,-3.1857,3.3339;3.9717,-2.8317,2.1729;.939,-1.6605,1.8894;-.0692,-1.5359,2.0531;2.8532,-1.3896,.9959;3.5637,-1.0356,.3655;2.0231,1.1038,-.6938;.1883,-.7135,-1.262;2.1151,1.3496,-2.0132;2.6849,1.6862,-.0349;.3431,-.3996,-2.56;-.5054,-1.5354,-1.0285;1.2549,.6776,-3.0221;2.802,2.0895,-2.4402;-.2024,-.9029,-3.3664;.9364,.0931,-.0916;1.2937,1.0057,-4.1971;.1106,.7379,.5598;-2.8282,-.439,-.1161;-3.1686,-1.4638,-.2702;-2.8466,.4163,-1.3142;-2.2807,-.135,1.2086;-3.3978,.0617,-2.3304;-1.7906,-1.0041,1.9125;-2.3828,1.1268,1.5763;-2.1847,1.5575,-1.1748;-2.0017,2.3269,-2.354;-1.4179,3.2034,-2.0545;-1.4477,1.747,-3.1068;-2.97,2.6322,-2.7758;-1.7574,1.4945,2.7959;-1.9782,2.5568,2.9412;-2.1519,.9011,3.633;-.6708,1.3425,2.7182; chk=22_2COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 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 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 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: "22_2COOMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 996 A 875 A 875 1343 996 77 76 1694.9348046533 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 -0.0299697004 0.000000 2.243216 0.000000 2.250170 1.359209 0.000000 3.267733 1.085229 2.224869 0.000000 3.275365 2.228126 1.085082 2.780837 0.000000 1.340604 1.378071 2.193784 2.166627 3.263335 0.000000 2.070225 2.165035 3.195506 2.594341 4.245290 1.028979 0.000000 1.343460 2.187035 1.381051 3.256702 2.171732 2.129719 3.111126 0.000000 2.066443 3.171857 2.147267 4.221232 2.580540 3.098682 4.036847 1.013687 0.000000 2.672082 4.864289 4.477781 5.910055 5.244440 3.935746 4.346401 3.124301 2.841315 0.000000 2.618476 4.503258 4.597526 5.373643 5.531746 3.375182 3.425257 3.557648 3.761167 2.644279 0.000000 3.789752 5.984562 5.513670 7.041070 6.201133 5.066998 5.443512 4.135499 3.666877 1.345242 2.921201 0.000000 3.031186 5.015177 4.524237 6.046480 5.190530 4.236886 4.725017 3.248209 2.888039 1.100585 3.673879 2.086113 0.000000 3.756239 5.708088 5.611033 6.615843 6.440696 4.662851 4.768820 4.463708 4.397211 2.926640 1.344360 2.549217 4.026227 0.000000 2.925897 4.354626 4.697215 5.065090 5.654570 3.258254 3.112336 3.924193 4.330210 3.670254 1.100518 4.019906 4.641498 2.086955 0.000000 4.301949 6.437011 6.100256 7.441081 6.832616 5.448808 5.692998 4.792887 4.443150 2.488474 2.484140 1.486337 3.461988 1.485044 3.459835 0.000000 4.716234 6.861418 6.264742 7.933635 6.846008 6.023192 6.447976 4.890125 4.268345 2.151270 4.009562 1.096170 2.441714 3.500862 5.106012 2.173792 0.000000 4.662758 6.437299 6.397983 7.273285 7.199137 5.431396 5.457934 5.348150 5.303618 4.015266 2.148693 3.503641 5.112593 1.095975 2.440780 2.177255 4.340355 0.000000 1.611420 3.807791 3.817823 4.771691 4.784963 2.645703 2.874820 2.656103 2.895810 1.601589 1.606283 2.580809 2.366039 2.586036 2.368242 3.005109 3.603005 3.607343 0.000000 5.510207 7.618599 7.230708 8.620589 7.904108 6.654341 6.883461 5.927604 5.489768 3.579768 3.576664 2.358470 4.441044 2.357665 4.442266 1.220588 2.556651 2.563416 4.220844 0.000000 2.279889 4.171109 4.473606 4.993770 5.500285 2.864760 2.726243 3.498311 3.886832 2.315847 2.330563 3.318535 2.807098 3.328805 2.840782 3.760702 4.250900 4.266718 1.233752 4.909130 0.000000 4.563997 5.722924 6.495874 6.157857 7.563331 4.439178 3.677074 5.866694 6.437762 5.123399 3.238434 5.588783 5.909061 4.003919 2.725828 5.134543 6.594963 4.204076 3.802130 5.977610 3.237033 0.000000 4.926905 5.798523 6.639017 6.121135 7.669700 4.644890 3.874163 6.153870 6.775825 5.807410 3.579842 6.234671 6.651378 4.325293 2.770040 5.632637 7.278933 4.324313 4.393983 6.436742 4.035999 1.090770 0.000000 5.156553 6.709193 7.270035 7.294569 8.318674 5.376610 4.781663 6.409815 6.783995 4.957004 3.238811 5.096923 5.817813 3.520263 3.061447 4.450615 5.997841 3.597740 3.988840 5.079457 3.515738 1.472212 2.174542 0.000000 3.957916 4.907825 5.795484 5.281007 6.877114 3.627281 2.750687 5.289180 5.973187 4.865849 3.540355 5.648651 5.433203 4.599623 3.180790 5.573114 6.640444 5.083228 3.477412 6.580213 2.626996 1.465276 2.177300 2.643661 0.000000 6.044775 7.571209 8.092136 8.143895 9.108361 6.291354 5.731250 7.228086 7.545546 5.757656 3.821308 5.670236 6.701299 3.776257 3.551331 4.744030 6.523899 3.494918 4.878394 5.136732 4.595553 2.340564 2.573794 1.209191 3.716340 0.000000 3.508448 3.944446 4.995458 4.172472 6.050832 2.807553 1.807176 4.749041 5.573432 5.077478 3.752051 6.017138 5.573131 4.992144 3.253274 6.037697 7.043311 5.513557 3.557691 7.133010 2.911880 2.347613 2.621861 3.680313 1.221045 4.660625 0.000000 4.525062 5.632225 6.438772 6.043909 7.510404 4.347636 3.559502 5.838192 6.442325 4.956426 4.248902 5.758990 5.346997 5.183590 4.170999 5.880497 6.628807 5.770966 3.855900 6.845734 2.720589 2.348269 3.276873 3.012486 1.318277 4.174557 2.237066 0.000000 5.000651 6.802702 7.229411 7.495409 8.268866 5.431650 4.946086 6.227126 6.491622 4.259402 3.285725 4.385713 5.002860 3.484075 3.522444 4.002193 5.172116 3.845264 3.613737 4.640912 2.991438 2.349690 3.303758 1.326623 2.924820 2.245987 4.030976 2.791676 0.000000 5.874828 7.865739 8.112403 8.648218 9.098716 6.523348 6.170744 6.971645 7.048164 4.522292 3.902918 4.244975 5.268109 3.602059 4.348975 3.711135 4.810325 3.833351 4.329074 4.000374 3.934025 3.652591 4.480350 2.333527 4.339452 2.660986 5.416930 4.127043 1.419805 0.000000 5.943242 8.013754 8.171421 8.842742 9.129220 6.690869 6.415004 6.974436 6.974454 4.254455 4.307007 3.990125 4.818105 4.042112 4.933748 3.802656 4.381458 4.478901 4.366921 4.095621 3.905054 4.360432 5.294484 3.218233 4.747348 3.723740 5.794762 4.292560 2.017602 1.094839 0.000000 5.735910 7.784686 7.907733 8.621173 8.843624 6.501484 6.269097 6.720640 6.701778 4.275770 3.483307 3.747977 5.149603 2.848448 3.997627 2.907707 4.315224 2.939370 4.184540 3.041963 4.109738 3.953274 4.617040 2.634564 4.781034 2.691803 5.734048 4.815649 2.076433 1.100061 1.797082 0.000000 6.888270 8.804386 9.123925 9.533494 10.125806 7.447970 7.007558 8.019318 8.124674 5.621511 4.843546 5.299532 6.354942 4.496117 5.147454 4.661649 5.807112 4.528278 5.376984 4.779626 4.919786 4.065265 4.805723 2.657352 4.899821 2.643625 6.049302 4.642412 2.082034 1.099402 1.804282 1.791821 0.000000 4.540581 5.372480 6.190661 5.710333 7.206055 4.248131 3.547510 5.728448 6.373596 5.159749 5.012707 6.176183 5.271049 6.056826 5.037239 6.602293 6.968395 6.792562 4.190273 7.645292 3.010312 3.655758 4.488109 4.386540 2.334210 5.569771 2.650335 1.419035 3.994111 5.222393 5.153821 5.916179 5.814510 0.000000 5.389600 6.344492 7.074946 6.709556 8.063958 5.234696 4.602466 6.534490 7.088871 5.597729 5.749357 6.539026 5.599906 6.662710 5.888444 7.038820 7.212996 7.410017 4.874693 8.004180 3.652713 4.363996 5.281551 4.841948 3.215480 6.002541 3.711233 2.017809 4.240612 5.300187 5.068429 6.124985 5.802908 1.094692 0.000000 4.964641 5.342213 6.333755 5.468813 7.318803 4.376766 3.573901 6.103457 6.862637 6.016056 5.660763 7.091423 6.120765 6.802199 5.511565 7.479728 7.926937 7.486393 4.905445 8.555329 3.819690 4.038447 4.675558 5.019216 2.639674 6.149697 2.592388 2.081858 4.852500 6.156192 6.179520 6.829037 6.688681 1.099261 1.802738 0.000000 3.679364 4.592577 5.277971 5.046327 6.266929 3.506674 3.014867 4.780043 5.396462 4.353859 4.561528 5.490730 4.354082 5.650022 4.727373 6.091124 6.263166 6.502610 3.469799 7.196874 2.373826 3.982712 4.800524 4.674734 2.655948 5.879293 2.722115 2.069234 4.182594 5.335511 5.176897 5.890517 6.093803 1.099982 1.798175 1.795919 0.000000 C13H16BN2O5(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 0 274.96049999999997 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;30,34,22,24,25,26,27,29,28/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:-2.3105,.4802,-.0321;-4.1701,-.5118,.7358;-4.4894,.777,.4452;-4.7784,-1.3212,1.1264;-5.4272,1.3162,.5295;-2.8349,-.6636,.4302;-2.2579,-1.5084,.541;-3.3278,1.3577,-.0247;-3.2049,2.3218,-.3128;-.6048,2.0042,-1.4134;.0796,.9664,.9204;.2953,2.978,-1.1868;-1.1759,2.0672,-2.3521;.9577,1.9746,1.0611;-.01,.2639,1.7628;1.1736,3.0033,.012;.4763,3.8033,-1.8851;1.5868,2.1004,1.9497;-.7721,.7552,-.425;2.0512,3.8436,.1285;-.3867,-.2645,-1.0029;1.3407,-2.0107,1.1054;1.1889,-2.2,2.1689;2.5062,-1.1739,.7759;.2879,-2.4955,.2089;3.3404,-.9034,1.6084;-.8595,-2.6517,.596;.6841,-2.7654,-1.0191;2.5202,-.7339,-.4755;3.5099,.2339,-.7913;3.3504,.4965,-1.8422;3.3875,1.126,-.1594;4.5191,-.1762,-.6434;-.3208,-3.119,-1.9566;.2018,-3.3335,-2.8943;-.8803,-4.0021,-1.6168;-1.014,-2.2763,-2.0957; 0.3460901 0.2777955 0.1837313 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= 988 988 988 988 988 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -1014.99057166132 -1015.24752899294 -0.256957331617 -1015.51338696172 -0.265857968781 -1015.51372905757 -0.000342095848 -1015.51378815513 -0.000059097563 -1015.51381328929 -0.000025134163 -1015.51381458484 -0.000001295550 -1015.51381501584 -0.000000430997 -1015.51381510762 -0.000000091778 -1015.51381515293 -0.000000045313 -1015.51381517387 -0.000000020934 -1015.51381517964 -0.000000005779 -1015.51381518044 -0.000000000794 -1015.51381518058 -0.000000000141 -1015.51381518 14 0.7590 1.010621609402e+03 -5.763303002053e+03 2.042262742518e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570858674 LenY= 1569865662 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. 0.7590 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 H H N H N H C C C H C H C H H B O H C H C C O O O O C H H H C H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.00025 0.00005 0.00005 0.00000 0.00001 0.00102 -0.00010 -0.00001 0.00000 -0.00011 0.00351 -0.00005 0.00003 0.00060 0.00160 0.00008 -0.00002 -0.00007 -0.00019 0.00018 -0.00012 0.05657 -0.01211 -0.03686 -0.03626 0.01329 0.01432 0.00579 -0.00572 -0.00114 0.00002 0.00138 0.00094 0.00024 0.00000 0.00088 0.00116 -0.27576 0.05612 0.05449 0.00785 0.04233 0.33061 -0.43020 -0.00373 0.01294 -0.12516 3.94914 -0.05576 0.12361 0.67817 7.17183 0.09448 -0.07440 -0.32322 -0.26553 -0.11033 -0.54608 63.59687 -54.13124 -41.44104 -40.76188 -8.05832 -8.67942 -3.50746 3.46734 -1.28699 0.08055 6.15582 4.20384 0.27202 0.02223 3.94207 5.17781 -0.09840 0.02003 0.01944 0.00280 0.01510 0.11797 -0.15350 -0.00133 0.00462 -0.04466 1.40915 -0.01990 0.04411 0.24199 2.55909 0.03371 -0.02655 -0.11533 -0.09475 -0.03937 -0.19486 22.69295 -19.31537 -14.78719 -14.54485 -2.87541 -3.09703 -1.25155 1.23723 -0.45923 0.02874 2.19655 1.50003 0.09706 0.00793 1.40663 1.84757 -0.09198 0.01872 0.01818 0.00262 0.01412 0.11028 -0.14350 -0.00125 0.00432 -0.04175 1.31729 -0.01860 0.04123 0.22621 2.39227 0.03152 -0.02482 -0.10781 -0.08857 -0.03680 -0.18215 21.21363 -18.05624 -13.82324 -13.59670 -2.68797 -2.89514 -1.16996 1.15658 -0.42929 0.02687 2.05336 1.40225 0.09074 0.00741 1.31493 1.72713 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 0.001229 0.001541 0.000754 0.001355 0.000481 0.002793 0.007476 0.000668 0.000270 -0.000653 -0.009809 -0.000191 -0.000292 0.003644 -0.003231 -0.001582 -0.000485 -0.001140 -0.000497 0.000119 -0.000977 -0.037057 -0.042922 0.011858 0.011548 -0.131230 -0.219553 -0.037202 0.021429 -0.001095 -0.000784 -0.001341 0.001404 -0.002199 -0.001473 -0.000254 -0.000274 0.000266 -0.000599 -0.000135 -0.000640 -0.000121 0.000053 -0.002320 0.000097 0.000227 0.000714 0.012067 0.000904 0.000272 0.000068 0.008191 0.002965 0.000641 0.002742 0.001508 0.006144 -0.000394 0.520574 -0.016776 -0.026857 -0.016547 0.373211 0.463556 0.067810 0.014937 0.001137 -0.000190 0.002075 -0.001450 -0.002254 -0.001501 -0.000632 -0.002210 -0.001495 -0.000943 -0.000619 -0.000715 -0.000360 -0.002845 -0.005156 -0.000765 -0.000497 -0.000061 -0.002258 -0.000712 0.000019 -0.003711 -0.004960 -0.001383 -0.000156 -0.001602 -0.001012 -0.006263 0.001371 -0.483517 0.059697 0.014998 0.004999 -0.241981 -0.244003 -0.030608 -0.036367 -0.000042 0.000974 -0.000734 0.000047 0.004453 0.002974 0.000886 0.002484 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 -0.001917 -0.000841 -0.000707 -0.000290 -0.000424 -0.003313 -0.004564 -0.000960 -0.000765 -0.000876 -0.000340 -0.000940 -0.000556 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1015.5138152 S2=0.758977 S2-1=0. S2A=0.750065 RMSD=8.038e-09 Dipole=1.0837276,-1.0060219,3.8883817 Quadrupole=6.4535507,6.0237801,-12.4773308,-10.4605722,6.9019809,-1.8706785 PG=C01 [X(C13H16B1N2O5)] 0 1.580571242 -0.9624306419 0.9416135803 0 1.7940691361 -2.5281750712 2.5337443203 0 3.0177986632 -2.3571755155 1.9674454926 0 1.4697465976 -3.1856750427 3.333888264 0 3.9717350654 -2.8317084099 2.1729346827 0 0.9390286887 -1.6605326929 1.8893982108 0 -0.0691677253 -1.5358574805 2.0530881565 0 2.8531680472 -1.3895542808 0.9958969069 0 3.5637367403 -1.0356087334 0.3655189817 0 2.0230979028 1.1038470164 -0.6938347597 0 0.1882681364 -0.7135105731 -1.2620075702 0 2.1151308288 1.3495610862 -2.0132397343 0 2.6848794438 1.6861674001 -0.0348695593 0 0.3431312866 -0.3996035475 -2.5599997251 0 -0.5053603559 -1.5354032648 -1.0285297785 0 1.2549469137 0.6776236617 -3.0220912288 0 2.8019715565 2.0895291023 -2.4401880937 0 -0.2023822644 -0.9029118514 -3.3663843797 0 0.9364318599 0.0931039847 -0.0916362678 0 1.2937195927 1.0056566599 -4.1971343185 0 0.1105750493 0.7379204323 0.5597599399 0 -2.828199568 -0.4390041569 -0.11613429 0 -3.1686022131 -1.4637889825 -0.2701539101 0 -2.8466344885 0.4163284104 -1.3142470083 0 -2.2806779038 -0.135036164 1.2085760587 0 -3.3978026514 0.0617212673 -2.3304211367 0 -1.7906080837 -1.0041024003 1.9124988961 0 -2.3828270553 1.1267907426 1.5762885338 0 -2.1846724103 1.557511266 -1.1748327123 0 -2.0017174637 2.3269446488 -2.3539619383 0 -1.4179421165 3.2034189251 -2.0545081996 0 -1.447666885 1.7469521383 -3.10680321 0 -2.9699783494 2.6321928777 -2.7758380144 0 -1.7574358701 1.4944661659 2.7958625184 0 -1.9781746217 2.5567776055 2.9411870715 0 -2.151910467 0.9011412805 3.6329588739 0 -0.670767258 1.3425241377 2.7182333469