Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 19-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 56 57 280 (5D, 7F) def2SVP 81 81 C1[X(C8H14BN2O4)] C1[X(C8H14BN2O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 198.9076 0 2 AuxInfo=1/0/N:22,23,14,16,17,18,20,19,21;6,7,4,1,5,8/E:(1,2)(4,5)(6,7)(8,9);(1,2)(5,6)/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.4/rA:29nB4HHC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;;s14;s14;s14;s16;s16;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:-2.2888,0,.0124;-2.6835,1.0277,-.5359;-2.6837,-1.026,-.5389;-.6945,0,-.0232;.135,-1.0605,-.0137;1.4631,-.6784,.0119;1.4631,.6784,.0119;.135,1.0605,-.0137;-.2206,-2.0082,-.0249;2.2834,-1.3888,.0219;2.2833,1.3888,.0218;-.2207,2.0082,-.0249;-2.5946,-.0018,1.2072;-3.1829,-.1687,3.5499;-4.2596,-.3201,3.484;-2.6933,1.2112,3.6639;-2.3808,-1.3902,3.4861;-1.5449,1.5596,3.8094;-3.7192,2.0648,3.5883;-2.8841,-2.49,3.4126;-1.057,-1.1955,3.4943;-3.4167,3.4252,3.8359;-.2615,-2.3523,3.3422;-4.3567,3.9749,3.7161;-3.0364,3.5471,4.8609;-2.6628,3.7982,3.1272;.7763,-2.0324,3.4927;-.5342,-3.1193,4.0816;-.3829,-2.782,2.3359; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=72_2COOME_p.log chk=72_2COOME_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 11 1 1 12 14 12 12 14 1 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 1 1 1 1 4 4 5 5 6 6 7 7 8 9 13 14 14 14 16 16 17 17 19 21 22 22 22 23 23 23 2 3 4 13 5 8 6 9 7 10 8 11 12 29 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.2299 1.2299 1.5947 1.2333 1.3464 1.3464 1.3822 1.0123 1.3569 1.0851 1.3822 1.0851 1.0123 2.4896 2.4212 1.0893 1.4687 1.4627 1.2089 1.3367 1.2117 1.3381 1.4154 1.4122 1.0955 1.1001 1.0999 1.0964 1.0997 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 5 13 13 13 15 15 16 14 14 18 14 14 20 16 17 19 19 19 24 24 25 21 21 21 27 27 28 9 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 14 14 14 14 14 14 16 16 16 17 17 17 19 21 22 22 22 22 22 22 23 23 23 23 23 23 29 3 4 13 4 13 13 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 29 15 16 17 16 17 17 18 19 19 20 21 21 22 23 24 25 26 25 26 26 27 28 29 28 29 29 23 113.2163 108.1147 110.7041 108.1156 110.6977 105.6386 128.0089 128.0057 103.9341 111.9861 121.3935 126.6204 106.0458 123.0607 130.8923 106.0451 130.8927 123.061 111.9868 121.3907 126.6225 107.6627 101.0226 85.9485 83.229 117.6997 115.0436 127.2444 126.6419 109.8632 123.4945 122.2 114.8824 122.9097 116.0964 115.9444 106.2485 110.0844 111.0822 110.0598 110.3325 109.0109 106.2295 111.0501 110.858 110.2365 110.1065 108.3626 137.5837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 1 1 13 13 14 14 27 27 -1 -2 177.9933 estimate D2E/DX2|estimate D2E/DX2 183.5013 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 2 2 3 3 13 13 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 5 5 4 4 9 9 4 6 5 5 10 10 6 6 11 11 5 13 13 15 15 17 17 13 13 15 15 16 16 14 18 14 20 16 16 16 17 17 17 21 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 14 14 14 14 14 14 14 14 14 14 14 14 16 16 17 17 19 19 19 21 21 21 23 23 23 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 5 5 5 5 8 8 8 8 6 6 6 6 9 9 7 7 7 7 8 8 8 8 29 16 16 16 16 16 16 17 17 17 17 17 17 19 19 21 21 22 22 22 23 23 23 29 29 29 5 8 5 8 5 8 15 16 17 15 16 17 15 16 17 6 9 6 9 7 12 7 12 7 10 7 10 29 29 8 11 8 11 4 12 4 12 23 18 19 18 19 18 19 20 21 20 21 20 21 22 22 23 23 24 25 26 27 28 29 9 9 9 -153.0605 29.9743 -30.1441 152.8907 88.3942 -88.571 70.4407 -47.2299 -175.4556 -56.0077 -173.6782 58.096 -171.6354 70.6941 -57.5317 -177.0764 2.9317 0.4602 -179.5317 177.0766 -2.9314 -0.4602 179.5319 -0.2951 -179.9277 179.6963 0.0636 -93.7577 86.2517 0.0001 -179.5927 179.5928 0.0 0.2949 -179.6966 179.9277 -0.0638 6.7944 -83.3909 96.8391 176.2802 -3.4898 -5.064 175.166 -101.507 77.5033 -2.4717 176.5386 178.842 -2.1477 173.0428 -6.7359 -175.8686 3.1339 179.0426 -61.8159 59.0266 -173.3103 -53.4398 67.0823 53.0826 -64.1743 175.1873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 295 A 280 A 473 295 1000.3333747868 29 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 45 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00078 0.00143 0.00234 0.00320 0.00711 0.00815 0.01063 0.01319 0.01459 0.01720 0.01931 0.01970 0.02114 0.02379 0.02410 0.02522 0.03393 0.04363 0.04545 0.04816 0.04892 0.05672 0.05954 0.07115 0.07230 0.07967 0.08406 0.09559 0.10229 0.10342 0.10695 0.11317 0.12040 0.13244 0.13969 0.14866 0.15975 0.16001 0.16010 0.16098 0.16164 0.16543 0.18085 0.21110 0.22103 0.22501 0.22598 0.23350 0.24424 0.24932 0.25162 0.25987 0.27369 0.28676 0.29682 0.33285 0.33612 0.33691 0.33769 0.34111 0.34187 0.34892 0.35390 0.35395 0.36522 0.39097 0.41068 0.42403 0.44151 0.45294 0.45579 0.47589 0.50532 0.51801 0.53852 0.55216 0.57075 0.89447 0.98597 1.04584 -2.50589792e-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 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 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 2.32312 2.32290 3.02642 2.34727 2.54591 2.53575 2.60865 1.91278 2.56948 2.05049 2.60021 2.05106 1.94742 9.20682 4.52622 2.05869 2.76564 2.76824 2.29976 2.51089 2.28317 2.52922 2.68089 2.67536 2.06938 2.07747 2.07798 2.07120 2.07797 2.07850 1.96462 1.90403 1.90707 1.89069 1.91771 1.87762 2.20498 2.25326 1.82481 1.94848 2.12059 2.21411 1.84511 2.14815 2.28989 1.86070 2.28118 2.14125 1.94563 2.11034 2.22489 0.89586 1.61821 1.58866 1.54649 2.05045 2.00963 2.22229 2.21522 1.92917 2.13879 2.13512 1.99835 2.14969 2.03183 2.02316 1.85187 1.93541 1.91988 1.92715 1.92517 1.90411 1.85349 1.93812 1.93338 1.92319 1.92180 1.89400 1.96243 2.92991 2.24463 -2.25473 0.90703 -0.11061 3.05115 1.96160 -1.15982 1.52737 -0.48695 -2.70440 -0.53151 -2.54583 1.51990 -2.86401 1.40486 -0.81260 -3.11893 0.02418 0.00649 -3.13358 3.11560 0.04195 -0.00921 -3.08286 -0.00145 -3.13474 3.13853 0.00524 -1.41760 1.72575 -0.00415 -3.13470 3.12820 -0.00236 0.00859 3.07671 3.14024 -0.07482 0.28148 -1.45902 1.68088 -3.09258 0.04732 0.09483 -3.04846 -1.65662 1.47793 -0.04485 3.08969 3.05184 -0.09680 -3.02689 0.11309 -3.08168 0.05279 3.12833 -1.06178 1.04607 3.12314 -1.06927 1.03665 0.86234 -1.18264 2.99425 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00005 0.00016 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00007 0.00006 -0.00009 -0.00001 0.00010 -0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00007 -0.00021 -0.00024 0.00005 -0.00004 0.00004 0.00002 0.00003 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00012 -0.00013 0.00039 0.00056 0.00038 0.00048 0.00030 0.00047 0.00029 0.00001 0.00003 -0.00002 -0.00045 -0.00043 -0.00048 -0.00002 -0.00000 -0.00005 -0.00019 -0.00010 -0.00005 0.00004 0.00020 0.00010 0.00005 -0.00004 0.00003 0.00008 -0.00006 -0.00001 0.00011 0.00021 0.00000 -0.00001 -0.00005 -0.00007 -0.00004 0.00007 -0.00003 0.00008 0.00003 -0.00010 -0.00008 0.00025 0.00028 -0.00021 -0.00019 0.00004 0.00003 -0.00016 -0.00017 0.00030 0.00028 -0.00004 -0.00001 0.00006 0.00005 -0.00012 -0.00012 -0.00013 -0.00001 -0.00001 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0.00006 -0.00002 0.00002 -0.00006 0.00002 -0.00009 -0.00009 -0.00007 -0.00008 -0.00018 -0.00019 -0.00003 -0.00003 -0.00007 -0.00006 0.00005 0.00005 0.00013 0.00012 -0.00000 -0.00000 -0.00006 -0.00006 -0.00005 0.00005 0.00007 0.00007 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00012 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00012 0.00006 -0.00010 0.00001 0.00009 -0.00003 0.00004 -0.00001 0.00001 -0.00005 0.00005 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00002 -0.00021 -0.00026 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00004 -0.00003 -0.00000 -0.00002 0.00001 0.00016 -0.00003 0.00034 0.00058 0.00034 0.00050 0.00026 0.00052 0.00028 0.00005 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2.02312 1.85189 1.93544 1.91989 1.92714 1.92516 1.90408 1.85350 1.93816 1.93335 1.92318 1.92177 1.89401 1.96260 2.92989 2.24496 -2.25415 0.90737 -0.11011 3.05141 1.96212 -1.15954 1.52742 -0.48690 -2.70442 -0.53189 -2.54621 1.51945 -2.86404 1.40482 -0.81270 -3.11916 0.02404 0.00645 -3.13353 3.11581 0.04214 -0.00920 -3.08287 -0.00139 -3.13464 3.13849 0.00524 -1.41735 1.72611 -0.00420 -3.13471 3.12810 -0.00241 0.00861 3.07676 3.14023 -0.07481 0.28153 -1.45921 1.68071 -3.09239 0.04753 0.09443 -3.04883 -1.65661 1.47793 -0.04508 3.08946 3.05218 -0.09646 -3.02681 0.11320 -3.08163 0.05284 3.12814 -1.06196 1.04588 3.12318 -1.06920 1.03672 0.86237 -1.18260 2.99431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001273 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.205080e-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 1 1 1 1 4 4 5 5 6 6 7 7 8 9 13 14 14 14 16 16 17 17 19 21 22 22 22 23 23 23 2 3 4 13 5 8 6 9 7 10 8 11 12 29 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.2293 1.2292 1.6015 1.2421 1.3472 1.3419 1.3804 1.0122 1.3597 1.0851 1.376 1.0854 1.0305 4.872 2.3952 1.0894 1.4635 1.4649 1.217 1.3287 1.2082 1.3384 1.4187 1.4157 1.0951 1.0993 1.0996 1.096 1.0996 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 5 13 13 13 15 15 16 14 14 18 14 14 20 16 17 19 19 19 24 24 25 21 21 21 27 27 28 9 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 14 14 14 14 14 14 16 16 16 17 17 17 19 21 22 22 22 22 22 22 23 23 23 23 23 23 29 3 4 13 4 13 13 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 29 15 16 17 16 17 17 18 19 19 20 21 21 22 23 24 25 26 25 26 26 27 28 29 28 29 29 23 112.5644 109.0931 109.2673 108.3283 109.8769 107.5795 126.3363 129.1022 104.554 111.6398 121.501 126.8591 105.717 123.0799 131.201 106.6102 130.7019 122.6848 111.4764 120.9136 127.4768 51.3287 92.7164 91.0233 88.6074 117.482 115.1435 127.3277 126.9229 110.5332 122.5439 122.3336 114.497 123.1681 116.4156 115.9183 106.1046 110.8911 110.001 110.4175 110.3043 109.0974 106.197 111.0459 110.7746 110.1904 110.111 108.5184 112.4392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 1 13 14 27 -1 167.8718 -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 2 2 3 3 13 13 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 5 5 4 4 9 9 4 6 5 5 10 10 6 6 11 11 5 13 13 15 15 17 17 13 13 15 15 16 16 14 18 14 20 16 16 16 17 17 17 21 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 14 14 14 14 14 14 14 14 14 14 14 14 16 16 17 17 19 19 19 21 21 21 23 23 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 5 5 5 5 8 8 8 8 6 6 6 6 9 9 7 7 7 7 8 8 8 8 29 16 16 16 16 16 16 17 17 17 17 17 17 19 19 21 21 22 22 22 23 23 23 29 29 5 8 5 8 5 8 15 16 17 15 16 17 15 16 17 6 9 6 9 7 12 7 12 7 10 7 10 29 29 8 11 8 11 4 12 4 12 23 18 19 18 19 18 19 20 21 20 21 20 21 22 22 23 23 24 25 26 27 28 29 9 9 -129.1866 51.9688 -6.3375 174.8179 112.3916 -66.453 87.5118 -27.9001 -154.9509 -30.4532 -145.8651 87.084 -164.0958 80.4923 -46.5585 -178.7016 1.3855 0.3721 -179.5409 178.5106 2.4037 -0.5278 -176.6347 -0.0829 -179.6073 179.8243 0.2999 -81.2227 98.8785 -0.2379 -179.6053 179.2324 -0.135 0.4921 176.2827 179.9223 -4.2871 16.1278 -83.5956 96.3073 -177.1915 2.7113 5.4333 -174.6638 -94.9172 84.6789 -2.5698 177.0263 174.8578 -5.546 -173.4283 6.4796 -176.5675 3.0249 179.2399 -60.8355 59.9351 178.9429 -61.2645 59.3956 49.4084 -67.7605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0170893008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9076 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2.790295 1.347236 0.000000 3.806586 4.487408 4.146144 2.256615 1.380438 0.000000 3.810613 4.268660 4.516327 2.246297 2.184337 1.359713 0.000000 2.660116 3.010912 3.591632 1.341860 2.127018 2.193570 1.375969 0.000000 2.857270 3.772265 2.557069 2.065106 1.012198 2.146267 3.168515 3.093904 0.000000 4.768862 5.486623 4.936819 3.281821 2.172116 1.085071 2.229322 3.263103 2.581760 0.000000 4.779558 5.121728 5.565810 3.270190 3.254271 2.225233 1.085374 2.164324 4.218485 2.782258 0.000000 2.903945 2.970143 4.030174 2.069643 3.109240 3.195843 2.163514 1.030530 4.032637 4.245575 2.591681 0.000000 1.242119 2.015412 2.022896 2.304201 3.355485 4.408498 4.268541 3.077422 3.618202 5.380565 5.148346 3.093069 0.000000 3.333719 3.412688 4.362410 3.899156 5.120673 5.747882 5.065177 3.846473 5.678623 6.783412 5.563095 3.218667 2.395174 0.000000 3.726174 3.772894 4.566433 4.617824 5.814698 6.593051 6.031501 4.782007 6.235068 7.615207 6.598189 4.224113 2.677873 1.089412 0.000000 3.268477 2.878077 4.432872 3.722489 5.051561 5.594203 4.750429 3.459215 5.714529 6.674389 5.169880 2.627463 2.829122 1.463514 2.190935 0.000000 3.784038 4.245653 4.735778 3.912407 4.899678 5.331658 4.682919 3.735847 5.490740 6.271441 5.104815 3.282081 2.777088 1.464890 2.165375 2.624455 0.000000 3.465566 3.062039 4.688860 3.417158 4.676057 4.965883 3.943500 2.773155 5.482251 6.027948 4.210261 1.791866 3.341802 2.400588 3.321830 1.216979 3.090488 0.000000 3.777545 3.060105 4.790522 4.588359 5.933801 6.618702 5.855036 4.519694 6.485595 7.703043 6.316865 3.744716 3.439201 2.295964 2.448651 1.328705 3.705611 2.232984 0.000000 4.518113 5.131411 5.271844 4.741660 5.569181 6.041580 5.555901 4.726102 6.027883 6.890294 5.997702 4.406563 3.377724 2.344969 2.574596 3.708664 1.208199 4.288173 4.630463 0.000000 3.920579 4.395375 4.950115 3.501670 4.364186 4.475734 3.650760 2.939538 5.124167 5.381899 3.905639 2.507390 3.244068 2.358636 3.319465 2.910076 1.338408 2.813203 4.203515 2.240639 0.000000 4.339284 3.319682 5.301665 5.022793 6.324288 6.934990 6.132124 4.866961 6.897637 7.997912 6.523891 4.099521 4.373954 3.615101 3.860668 2.335646 4.939409 2.629097 1.418664 5.955446 5.188753 0.000000 4.861841 5.539356 5.727642 4.178518 4.671664 4.525967 3.849350 3.609977 5.388635 5.223188 3.959435 3.469407 4.216764 3.655730 4.493504 4.325695 2.334970 4.141508 5.615687 2.631974 1.415742 6.593801 0.000000 5.013995 3.946502 5.834214 5.898698 7.186694 7.894972 7.163797 5.877430 7.670660 8.952471 7.595583 5.155089 5.024717 4.308228 4.302525 3.221663 5.721222 3.694497 2.018329 6.635338 6.128827 1.095066 7.543581 0.000000 5.077555 4.120833 6.130705 5.489843 6.768866 7.183100 6.217927 5.066776 7.452936 8.230451 6.428701 4.187248 5.099286 4.027982 4.429825 2.654874 5.213531 2.601794 2.081697 6.285421 5.280632 1.099348 6.645304 1.802135 0.000000 3.768069 2.629699 4.662780 4.382417 5.610809 6.247573 5.549115 4.321897 6.149473 7.279850 6.016198 3.710975 4.103497 3.939230 4.294622 2.635184 5.159126 2.657821 2.070972 6.223021 5.260922 1.099621 6.620168 1.801121 1.791299 0.000000 5.211010 5.828949 6.096570 4.224322 4.566043 4.106243 3.303369 3.404338 5.381552 4.713851 3.166705 3.340396 4.797217 4.374856 5.320865 4.746345 3.226505 4.278046 6.073474 3.699893 2.017738 6.870194 1.096030 7.889074 6.808996 6.803653 0.000000 5.781844 6.412774 6.653865 5.232638 5.761084 5.608866 4.902472 4.653771 6.450015 6.265096 4.903693 4.393420 5.000751 4.037216 4.758217 4.840506 2.655842 4.766693 6.072808 2.630811 2.081248 7.127751 1.099613 8.031295 7.113723 7.299148 1.800657 0.000000 4.673188 5.551905 5.341578 4.027280 4.312590 4.293660 3.949864 3.774098 4.872037 4.898281 4.264480 3.886939 4.015787 3.988898 4.690881 4.819886 2.638640 4.757226 6.059158 2.638944 2.078152 7.092115 1.099892 8.001724 7.288513 7.029998 1.800014 1.785268 0.000000 C8H14BN2O4(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 0 198.9076 AuxInfo=1/0/N:22,23,14,16,17,18,20,19,21;6,7,4,1,5,8/E:(1,2)(4,5)(6,7)(8,9);(1,2)(5,6)/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.4/rA:29nB4HHC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;;s14;s14;s14;s16;s16;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:.3398,-1.3442,1.7715;-.4836,-2.1435,1.3304;.8437,-1.7206,2.8276;1.5104,-1.1507,.6958;2.8337,-1.245,.9304;3.5718,-.9937,-.2088;2.6633,-.7354,-1.1869;1.4199,-.8449,-.6076;3.193,-1.4763,1.848;4.6562,-1.0261,-.231;2.8019,-.4949,-2.2361;.5056,-.6621,-1.0464;-.2066,-.2406,1.934;-1.7961,.9115,.5617;-2.488,1.0523,1.3913;-1.9759,-.2768,-.2734;-.8123,1.9821,.3832;-1.2787,-.6261,-1.2077;-3.0385,-.9688,.1234;-.8013,2.9718,1.0761;.0703,1.7665,-.5996;-3.247,-2.2223,-.5075;1.0811,2.7464,-.7495;-4.1465,-2.647,-.0496;-3.3903,-2.0972,-1.5902;-2.383,-2.8797,-.3325;1.7172,2.4057,-1.5745;.6469,3.7287,-.9856;1.6743,2.839,.172; 0.6869317 0.4653906 0.3412907 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= 295 295 295 295 295 MxSgAt= 29 MxSgA2= 29. 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= 295 295 295 295 295 MxSgAt= 29 MxSgA2= 29. 1 0.7598 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 B H H C N C C N H H H H H C H C C O O O O C C H H H H H H 11 1 1 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 0.01177 -0.00016 -0.00026 -0.00039 0.00131 0.00005 -0.00004 0.00140 -0.00006 -0.00002 -0.00002 -0.00007 0.00499 0.15863 -0.01201 -0.05170 -0.05367 0.03979 -0.00068 0.04746 -0.00678 -0.00167 -0.00142 0.00002 0.00116 0.00076 0.00006 0.00049 0.00085 16.88770 -0.71469 -1.15746 -0.44033 0.42325 0.05699 -0.04185 0.45097 -0.26959 -0.09242 -0.07010 -0.31026 22.30090 178.33123 -53.69958 -58.12247 -60.33492 -24.12292 0.40989 -28.77219 4.10994 -1.88090 -1.59925 0.09200 5.20539 3.40174 0.24938 2.19731 3.81045 6.02595 -0.25502 -0.41301 -0.15712 0.15102 0.02034 -0.01493 0.16092 -0.09620 -0.03298 -0.02501 -0.11071 7.95751 63.63302 -19.16135 -20.73954 -21.52900 -8.60766 0.14626 -10.26663 1.46653 -0.67115 -0.57065 0.03283 1.85741 1.21382 0.08899 0.78405 1.35966 5.63313 -0.23839 -0.38609 -0.14688 0.14118 0.01901 -0.01396 0.15043 -0.08993 -0.03083 -0.02338 -0.10349 7.43878 59.48490 -17.91225 -19.38757 -20.12556 -8.04654 0.13673 -9.59737 1.37093 -0.62740 -0.53345 0.03069 1.73633 1.13470 0.08318 0.73294 1.27103 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 0.013212 -0.000437 0.000941 0.000176 0.002683 0.001175 0.000810 0.002479 0.001953 0.000960 0.000457 0.000466 0.012255 0.147081 0.007466 -0.020054 -0.008633 0.109454 0.023301 0.037284 0.000879 0.000813 0.001643 0.000012 0.000154 -0.001721 0.001006 0.000017 0.002932 -0.006741 0.002010 -0.001443 -0.001057 -0.003131 -0.001079 -0.000641 -0.003581 -0.000607 -0.000504 -0.000163 0.000795 -0.005152 -0.166452 -0.043300 0.012911 0.021634 -0.067891 -0.010037 -0.093180 -0.008669 0.001140 -0.001571 0.001619 0.000801 0.003654 -0.001011 0.000138 -0.001334 -0.006470 -0.001573 0.000502 0.000882 0.000448 -0.000096 -0.000170 0.001103 -0.001346 -0.000455 -0.000294 -0.001260 -0.007104 0.019371 0.035834 0.007143 -0.013002 -0.041563 -0.013264 0.055896 0.007790 -0.001953 -0.000073 -0.001631 -0.000955 -0.001933 0.000005 -0.000156 -0.001598 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 -0.014766 -0.001483 -0.000738 0.000160 -0.003792 -0.000855 -0.001124 -0.004760 0.000039 -0.000022 -0.000636 -0.001296 -0.014880 -0.432622 -0.028813 0.020327 0.033853 -0.241852 -0.040748 -0.237494 -0.012498 0.002402 0.000364 0.002377 0.002723 0.001398 0.001001 0.002225 0.001657 0.015451 0.001608 0.003827 -0.002780 0.005165 0.000535 0.000197 0.006319 0.000326 -0.000394 -0.000413 0.000025 0.013213 0.542753 -0.037280 -0.023864 -0.031463 0.251897 0.056892 0.324924 0.018726 0.001624 -0.001825 -0.000061 0.001272 -0.000214 -0.002027 -0.002400 -0.001342 -0.007965 -0.002948 0.000730 0.000722 -0.003718 -0.000556 -0.000299 -0.003052 0.000178 -0.000040 0.000330 0.000220 -0.007104 -0.381384 0.003017 0.030580 0.020203 -0.176061 -0.034550 -0.241533 -0.025371 0.000107 -0.001547 -0.000070 0.001498 0.000903 -0.000659 -0.001699 -0.000193 -0.5525 -0.2108 0.8064 0.2473 0.8825 0.4001 0.796 -0.4204 0.4355 -0.015 -0.0145 0.0295 -2.564 -2.481 5.045 -0.915 -0.885 1.8 -0.855 -0.828 1.683 1 B 11 -0.2723 0.4005 0.8749 0.8802 0.4711 0.0583 -0.3888 0.786 -0.4807 -0.0034 -0.0011 0.0045 -1.826 -0.6 2.426 -0.652 -0.214 0.866 -0.609 -0.2 0.809 2 H 1 -0.6205 -0.4321 0.6544 -0.2924 0.9018 0.3182 0.7276 -0.0061 0.6859 -0.0036 -9.0E-4 0.0046 -1.925 -0.505 2.43 -0.687 -0.18 0.867 -0.642 -0.168 0.811 3 H 1 0.6733 -0.3847 0.6314 0.3526 0.9177 0.1832 -0.6499 0.0993 0.7535 -0.0025 -9.0E-4 0.0034 -0.338 -0.114 0.453 -0.121 -0.041 0.162 -0.113 -0.038 0.151 4 C 13 0.1377 0.8901 0.4345 0.6962 0.225 -0.6817 0.7045 -0.3963 0.5887 -0.0055 -0.0036 0.0091 -0.213 -0.139 0.352 -0.076 -0.05 0.126 -0.071 -0.046 0.117 5 N 14 0.2432 0.9284 0.2809 -0.4275 -0.1573 0.8902 0.8707 -0.3366 0.3586 -0.0015 -3.0E-4 0.0017 -0.197 -0.034 0.232 -0.07 -0.012 0.083 -0.066 -0.011 0.077 6 C 13 0.4566 0.876 0.1553 -0.24 -0.0468 0.9696 0.8567 -0.48 0.1888 -0.0013 -2.0E-4 0.0015 -0.172 -0.027 0.199 -0.061 -0.01 0.071 -0.057 -0.009 0.066 7 C 13 0.5415 0.8321 -0.1201 -0.4569 0.4112 0.7888 0.7058 -0.3722 0.6028 -0.0062 -0.0041 0.0104 -0.241 -0.16 0.401 -0.086 -0.057 0.143 -0.08 -0.053 0.134 8 N 14 -0.0918 -0.2099 0.9734 -0.0419 0.9775 0.2069 0.9949 0.0218 0.0986 -0.0014 -6.0E-4 0.002 -0.755 -0.305 1.06 -0.269 -0.109 0.378 -0.252 -0.102 0.354 9 H 1 0.2224 0.4903 0.8427 -0.1168 0.8715 -0.4763 0.9679 -0.0074 -0.2511 -6.0E-4 -5.0E-4 0.0011 -0.311 -0.256 0.567 -0.111 -0.091 0.202 -0.104 -0.085 0.189 10 H 1 0.3109 0.8228 -0.4758 0.5388 0.2599 0.8014 0.783 -0.5055 -0.3625 -6.0E-4 -5.0E-4 0.0011 -0.317 -0.248 0.565 -0.113 -0.088 0.202 -0.106 -0.083 0.188 11 H 1 -0.1591 -0.1992 0.967 0.7359 0.629 0.2506 -0.6582 0.7514 0.0465 -0.0013 -6.0E-4 0.0019 -0.699 -0.338 1.037 -0.249 -0.121 0.37 -0.233 -0.113 0.346 12 H 1 -0.5978 -0.4997 0.6269 0.0842 0.7385 0.6689 0.7972 -0.4527 0.3994 -0.014 -0.0133 0.0273 -7.491 -7.087 14.578 -2.673 -2.529 5.202 -2.499 -2.364 4.863 13 H 1 0.5394 0.8402 0.0566 -0.5201 0.2796 0.807 0.6622 -0.4647 0.5878 -0.4699 -0.4625 0.9324 -63.052 -62.068 125.12 -22.499 -22.147 44.646 -21.032 -20.704 41.736 14 C 13 0.4699 0.8684 0.1582 0.6503 -0.4617 0.6033 -0.597 0.1806 0.7817 -0.0583 -0.0067 0.065 -31.127 -3.554 34.681 -11.107 -1.268 12.375 -10.383 -1.185 11.568 15 H 1 0.7036 -0.4725 0.5308 0.7103 0.4917 -0.5038 -0.023 0.7314 0.6815 -0.0517 0.0109 0.0408 -6.939 1.468 5.47 -2.476 0.524 1.952 -2.315 0.49 1.825 16 C 13 0.6582 -0.4256 0.621 -0.5184 0.3418 0.7838 0.5458 0.8379 -0.0044 -0.0602 0.0166 0.0436 -8.078 2.23 5.848 -2.883 0.796 2.087 -2.695 0.744 1.951 17 C 13 0.5685 0.8227 0.0084 -0.4309 0.289 0.8549 0.7008 -0.4896 0.5188 -0.2368 -0.2281 0.4649 17.136 16.502 -33.638 6.114 5.888 -12.003 5.716 5.505 -11.22 18 O 17 -0.5149 0.1763 0.8389 0.481 0.8695 0.1125 0.7096 -0.4615 0.5325 -0.0554 -0.037 0.0925 4.012 2.681 -6.693 1.431 0.957 -2.388 1.338 0.894 -2.232 19 O 17 0.7726 0.2075 -0.6001 0.1481 0.8601 0.4881 0.6174 -0.466 0.6338 -0.2789 -0.2711 0.55 20.181 19.619 -39.8 7.201 7.001 -14.202 6.731 6.544 -13.276 20 O 17 -0.0485 0.7957 0.6037 0.862 0.3387 -0.3772 0.5046 -0.5021 0.7023 -0.0272 -0.0122 0.0394 1.965 0.885 -2.85 0.701 0.316 -1.017 0.655 0.295 -0.951 21 O 17 -0.5246 0.2853 0.8021 -0.484 0.6751 -0.5567 0.7004 0.6803 0.2161 -0.003 -7.0E-4 0.0036 -0.399 -0.09 0.489 -0.143 -0.032 0.175 -0.133 -0.03 0.163 22 C 13 0.1868 0.7803 0.5969 0.5959 -0.573 0.5626 0.7811 0.2505 -0.572 -0.0027 -4.0E-4 0.0031 -0.358 -0.058 0.416 -0.128 -0.021 0.148 -0.119 -0.019 0.139 23 C 13 0.8067 -0.5758 0.1331 -0.0973 0.0927 0.9909 0.5829 0.8123 -0.0187 -0.0017 -0.0016 0.0033 -0.904 -0.87 1.775 -0.323 -0.311 0.633 -0.302 -0.29 0.592 24 H 1 0.7285 -0.6813 0.0716 -0.301 -0.2245 0.9268 0.6154 0.6967 0.3686 -0.0023 -0.0017 0.004 -1.21 -0.924 2.133 -0.432 -0.33 0.761 -0.404 -0.308 0.712 25 H 1 0.6725 -0.2557 0.6945 -0.7046 0.0656 0.7065 0.2263 0.9645 0.1361 -0.0025 -0.0016 0.0041 -1.319 -0.873 2.193 -0.471 -0.312 0.782 -0.44 -0.291 0.731 26 H 1 0.6526 -0.3416 0.6763 0.0047 0.8944 0.4472 0.7577 0.2887 -0.5853 -0.0016 -0.0013 0.003 -0.863 -0.712 1.576 -0.308 -0.254 0.562 -0.288 -0.238 0.526 27 H 1 0.7707 -0.2725 0.576 -0.1736 0.78 0.6012 0.6131 0.5633 -0.5538 -0.0026 -0.0017 0.0042 -1.368 -0.889 2.257 -0.488 -0.317 0.805 -0.456 -0.297 0.753 28 H 1 1.71851858e+00 -8.73407415e-01 -1.88179470e+00 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 5 1 1 6 7 6 6 7 1 1 1 1 1 6 1 6 6 8 8 8 8 6 6 1 1 1 1 1 1 0.000540183 -0.000319363 -0.003102719 -0.000330070 -0.000194277 0.000859375 -0.000328535 0.000470996 0.000920654 0.001869596 0.000857633 0.002330971 -0.000542313 -0.000022184 -0.000061933 -0.000242925 -0.000168343 0.000176232 -0.001265324 0.000239912 0.000121642 -0.000281724 -0.001148515 -0.000452919 0.000008307 0.000065856 -0.000457137 -0.000060060 -0.000016483 -0.000025084 -0.000124431 0.000000878 0.000161779 0.000206037 0.000048780 0.000878357 -0.001115791 0.000180394 -0.000273505 0.000341382 0.001401307 -0.001263826 -0.000458841 -0.000494186 -0.000279852 0.007594605 -0.004252981 -0.001615721 0.001478984 -0.004103139 -0.001267298 -0.003103475 0.000541250 0.000927754 -0.003816300 0.002988368 0.002939033 0.000413956 0.002569036 0.000543085 -0.000492776 0.000815110 -0.001480540 -0.000581128 -0.001247496 -0.001567606 -0.000474637 0.001144138 0.002588013 0.000070742 0.000222514 -0.000189303 0.000930258 0.001330362 -0.000248613 -0.000082436 0.000127602 0.000563923 -0.000061292 0.000061665 -0.000508367 0.000418794 -0.000488609 -0.000561031 -0.000510785 -0.000610225 0.000344636 0.007594605 0.001522354 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7595 0.7611 0.7597 0.7586 0.7592 0.7591 0.7591 0.7590 0.7588 0.7587 0.7586 0.7586 0.7587 0.7587 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 open 1 1 1 -747.714372024575 -747.714372862228 -0.000000837653 -747.714372921997 -0.000000059769 -747.714372924125 -0.000000002127 -747.714372925592 -0.000000001467 -747.714372925675 -0.000000000084 -747.714372925722 -0.000000000046 -747.714372925735 -0.000000000014 -747.714372926 8 0.7586 7.407288579996e+02 -3.813343636914e+03 1.290260253531e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572682496 LenY= 1572595030 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. 0.7586 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 B H H C N C C N H H H H H C H C C O O O O C C H H H H H H 11 1 1 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 0.01494 -0.00075 0.00153 -0.00198 0.00141 0.00038 -0.00006 0.00327 -0.00003 0.00001 -0.00002 -0.00014 0.01137 0.15854 -0.01185 -0.04785 -0.05247 0.03394 0.00620 0.04431 -0.00513 -0.00219 -0.00137 0.00001 0.00110 0.00138 0.00002 0.00071 0.00078 21.43024 -3.35320 6.85370 -2.23118 0.45602 0.43004 -0.06637 1.05714 -0.13514 0.04092 -0.08115 -0.62309 50.82003 178.23439 -52.97790 -53.79415 -58.98405 -20.57353 -3.75939 -26.86099 3.10927 -2.45973 -1.53931 0.05940 4.90308 6.18426 0.08668 3.17710 3.47687 7.64684 -1.19651 2.44557 -0.79614 0.16272 0.15345 -0.02368 0.37721 -0.04822 0.01460 -0.02896 -0.22234 18.13385 63.59846 -18.90383 -19.19509 -21.04698 -7.34115 -1.34145 -9.58467 1.10947 -0.87769 -0.54926 0.02120 1.74954 2.20670 0.03093 1.13367 1.24063 7.14836 -1.11851 2.28615 -0.74424 0.15211 0.14345 -0.02214 0.35262 -0.04508 0.01365 -0.02707 -0.20784 16.95174 59.45259 -17.67153 -17.94380 -19.67496 -6.86259 -1.25400 -8.95986 1.03714 -0.82048 -0.51346 0.01981 1.63549 2.06285 0.02891 1.05977 1.15976 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 -0.005281 -0.002321 -0.001566 0.004151 -0.001043 0.000821 0.001136 0.000953 0.001312 0.000989 0.000857 0.006545 0.001386 0.089408 0.012815 -0.009114 -0.005663 -0.007689 -0.004669 0.049997 0.000924 -0.001025 0.001518 0.000085 -0.000736 -0.001494 0.001268 0.000007 0.002887 0.024155 0.006104 -0.000479 -0.003997 0.005608 0.000549 -0.000152 0.005049 -0.000792 -0.000431 -0.000775 -0.003930 0.004739 -0.110165 -0.041904 0.002538 0.020295 -0.060889 -0.012888 -0.107656 -0.003181 0.003104 -0.001437 0.001752 0.000903 0.003743 -0.000954 0.000477 -0.001155 -0.018875 -0.003783 0.002045 -0.000155 -0.004565 -0.001370 -0.000984 -0.006002 -0.000519 -0.000558 -0.000083 -0.002614 -0.006125 0.020757 0.029088 0.006575 -0.014631 0.068577 0.017557 0.057659 0.002257 -0.002079 -0.000081 -0.001837 -0.000167 -0.002250 -0.000314 -0.000483 -0.001733 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 -0.025320 -0.001405 -0.002950 -0.002126 0.001318 0.000034 -0.001340 -0.007484 -0.000851 -0.000364 -0.000434 -0.002323 -0.016114 -0.440257 -0.026563 0.011365 0.031715 -0.159330 -0.054524 -0.215230 -0.019571 0.001485 0.000720 0.002559 0.002307 0.001028 0.001147 0.002131 0.002056 0.001217 0.002131 0.002950 -0.001072 0.000129 -0.000353 -0.001165 -0.002281 0.000684 -0.000192 -0.001075 -0.002587 0.009513 0.510053 -0.039999 -0.008646 -0.028714 0.214075 0.085508 0.315239 0.022152 0.001434 -0.001367 0.000283 0.001246 0.000064 -0.001902 -0.002053 -0.000999 0.000139 -0.000356 -0.002239 -0.001983 0.000653 0.000087 0.000771 0.001778 -0.000168 0.000041 0.000243 0.002416 -0.005823 -0.409257 -0.001907 0.025858 0.022195 -0.183986 -0.069643 -0.213430 -0.031978 -0.000057 -0.001818 0.000374 0.002419 0.000938 -0.000663 -0.001614 -0.000045 0.7265 0.4128 -0.5494 0.4727 0.2802 0.8355 -0.4988 0.8666 -0.0084 -0.0206 -0.0181 0.0387 -3.525 -3.106 6.631 -1.258 -1.108 2.366 -1.176 -1.036 2.212 1 B 11 -0.5921 -0.0477 0.8044 0.7864 0.1837 0.5897 -0.1759 0.9818 -0.0713 -0.0053 -0.0011 0.0064 -2.844 -0.561 3.405 -1.015 -0.2 1.215 -0.949 -0.187 1.136 2 H 1 0.8219 0.5346 -0.1969 -0.2829 0.683 0.6734 0.4944 -0.4978 0.7125 -0.0042 -0.0015 0.0057 -2.236 -0.782 3.018 -0.798 -0.279 1.077 -0.746 -0.261 1.007 3 H 1 0.2409 0.8912 0.3843 0.0351 -0.4037 0.9142 0.9699 -0.2067 -0.1286 -0.0054 7.0E-4 0.0047 -0.728 0.091 0.637 -0.26 0.033 0.227 -0.243 0.03 0.212 4 C 13 -0.0132 -0.0621 0.998 0.9822 -0.1876 0.0013 0.1871 0.9803 0.0635 -0.0046 -0.0013 0.0059 -0.178 -0.05 0.228 -0.063 -0.018 0.081 -0.059 -0.017 0.076 5 N 14 0.1553 -0.0463 0.9868 -0.055 0.9969 0.0554 0.9863 0.0629 -0.1523 -0.0014 6.0E-4 9.0E-4 -0.192 0.074 0.118 -0.068 0.026 0.042 -0.064 0.025 0.039 6 C 13 0.2819 -0.2435 0.928 0.5518 0.8325 0.0508 0.7849 -0.4977 -0.369 -0.0015 -0.001 0.0025 -0.207 -0.133 0.34 -0.074 -0.048 0.121 -0.069 -0.044 0.113 7 C 13 0.3652 0.0923 0.9263 0.7079 0.6188 -0.3407 -0.6046 0.7801 0.1607 -0.0067 -0.0045 0.0112 -0.259 -0.173 0.433 -0.093 -0.062 0.154 -0.087 -0.058 0.144 8 N 14 0.3698 0.9134 -0.1701 -0.2088 0.2601 0.9427 0.9053 -0.3131 0.2869 -0.0011 -7.0E-4 0.0018 -0.59 -0.383 0.973 -0.211 -0.137 0.347 -0.197 -0.128 0.324 9 H 1 0.1352 0.0601 0.989 0.223 0.9707 -0.0895 0.9654 -0.2327 -0.1178 -6.0E-4 -5.0E-4 0.0011 -0.31 -0.276 0.587 -0.111 -0.099 0.209 -0.104 -0.092 0.196 10 H 1 0.3296 0.9306 0.1589 0.4653 -0.3066 0.8304 0.8215 -0.1998 -0.5341 -9.0E-4 -8.0E-4 0.0017 -0.473 -0.413 0.887 -0.169 -0.148 0.316 -0.158 -0.138 0.296 11 H 1 0.0277 0.8058 -0.5915 0.3695 0.5416 0.7551 0.9288 -0.2395 -0.2827 -0.0058 -0.0021 0.0079 -3.086 -1.146 4.232 -1.101 -0.409 1.51 -1.029 -0.382 1.412 12 H 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0.748 25 H 1 0.1223 -0.1697 0.9779 0.9758 -0.1593 -0.1497 0.1812 0.9725 0.1461 -0.0024 -0.0017 0.0041 -1.283 -0.892 2.175 -0.458 -0.318 0.776 -0.428 -0.297 0.725 26 H 1 0.6082 -0.3335 0.7203 -0.0556 0.8873 0.4578 0.7918 0.3185 -0.5211 -0.0016 -0.0014 0.003 -0.861 -0.73 1.591 -0.307 -0.26 0.568 -0.287 -0.243 0.531 27 H 1 0.7349 -0.1812 0.6535 -0.3094 0.7679 0.5609 0.6035 0.6144 -0.5083 -0.0023 -0.0016 0.0039 -1.251 -0.833 2.084 -0.446 -0.297 0.743 -0.417 -0.278 0.695 28 H 1 PT40145.300S 2024-09-19T19:34:02.000 -19.31000 -19.30626 -19.25707 -19.24652 -14.52303 -14.50680 -10.44178 -10.43144 -10.36684 -10.35847 -10.35819 -10.35630 -10.35420 -10.34888 -6.76629 -1.21632 -1.20786 -1.15378 -1.11939 -1.11284 -1.01185 -0.89832 -0.87810 -0.83766 -0.79318 -0.76072 -0.73081 -0.68765 -0.67774 -0.65705 -0.63251 -0.60571 -0.59480 -0.58949 -0.58079 -0.56676 -0.56217 -0.56045 -0.55517 -0.54629 -0.54243 -0.51434 -0.50707 -0.50498 -0.48564 -0.45336 -0.44585 -0.41921 -0.40235 -0.39907 -0.39538 -0.38163 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1.63752 1.64459 1.65595 1.67073 1.68338 1.68760 1.69548 1.76024 1.78561 1.78994 1.79687 1.81136 1.81416 1.82218 1.83788 1.84984 1.86003 1.86726 1.87916 1.89080 1.90229 1.92158 1.93137 1.93287 1.94624 1.97753 1.98249 1.98798 2.00939 2.01425 2.01976 2.02214 2.05214 2.07286 2.07520 2.11787 2.12148 2.12753 2.15935 2.17417 2.21063 2.23816 2.23971 2.24786 2.27727 2.28450 2.29739 2.30468 2.32936 2.36095 2.39613 2.40155 2.40309 2.43057 2.44245 2.45771 2.47539 2.49276 2.53092 2.57265 2.60343 2.64199 2.65280 2.68599 2.71450 2.71855 2.73863 2.74349 2.75063 2.75944 2.77301 2.79062 2.80294 2.83229 2.84115 2.85637 2.88893 2.89082 2.92423 2.95612 2.96893 2.97657 2.98716 3.00187 3.01861 3.05791 3.06939 3.12050 3.14058 3.16351 3.19466 3.25486 3.29459 3.30536 3.31933 3.42499 3.51447 3.55492 3.62770 3.68320 3.71490 3.72250 3.77992 3.80695 -19.30914 -19.30598 -19.25478 -19.24341 -14.52297 -14.50671 -10.44270 -10.43264 -10.36689 -10.35849 -10.35818 -10.35629 -10.35424 -10.33898 -6.76574 -1.21397 -1.20625 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0.96673 0.98446 1.01653 1.03296 1.05915 1.08029 1.09686 1.10682 1.12335 1.13291 1.15256 1.16142 1.18646 1.18706 1.20807 1.23693 1.24513 1.26456 1.28920 1.30132 1.32635 1.34610 1.35709 1.36835 1.37198 1.40263 1.42067 1.42289 1.43501 1.46940 1.49868 1.52167 1.53601 1.56224 1.58301 1.59177 1.59520 1.59957 1.61711 1.63857 1.64554 1.65741 1.67072 1.68515 1.68886 1.69679 1.76242 1.78681 1.79266 1.79739 1.81226 1.81591 1.82289 1.83928 1.85115 1.86153 1.86888 1.89017 1.89699 1.90974 1.92238 1.93326 1.93545 1.95062 1.97900 1.98295 1.98852 2.00951 2.01435 2.01989 2.02511 2.05362 2.07462 2.07672 2.12156 2.12387 2.12791 2.16033 2.17455 2.21148 2.23873 2.25342 2.27369 2.27979 2.28864 2.30032 2.32400 2.33173 2.36278 2.39679 2.40378 2.40669 2.43089 2.44311 2.45823 2.47692 2.49471 2.53189 2.57299 2.61188 2.64632 2.65476 2.69417 2.72074 2.72710 2.74289 2.74436 2.75151 2.76118 2.77753 2.79608 2.80422 2.83309 2.84147 2.86755 2.89002 2.89175 2.92463 2.95700 2.97120 2.97766 2.98925 3.00411 3.02120 3.06054 3.07253 3.12181 3.14148 3.16662 3.19482 3.25642 3.29940 3.31102 3.32248 3.42511 3.51587 3.55661 3.62790 3.68447 3.71512 3.72474 3.78162 3.80964 2-A. 1.56109263e+00 -2.72981290e-01 -1.62013423e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9679 -0.6938 -4.1180 5.7605 -62.0200 -93.0017 -95.1317 3.1692 2.3722 -1.4683 21.3645 -9.6172 -11.7473 3.1692 2.3722 -1.4683 38.2295 0.6770 -40.8442 -3.1545 -30.9619 1.4356 13.4194 10.5309 -35.0784 -10.3672 -1990.1893 -1578.5836 -623.1316 -8.9151 67.8211 112.2585 -28.9426 -4.3513 43.5280 -571.7783 -429.2663 -386.9171 -11.4598 32.7528 -5.1129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -747.7143729 0.758582 0. 0.750059 8.634E-9 6.955E-6 1.5612846,-2.1297614,0.5684768,-9.0664796,-8.4929599,6.4596284 C01 [X(C8H14B1N2O4)] 2.2332984 0.3042888 -0.2369608 -0.000015723 -0.000001634 -0.000001190 0.000007647 0.000003013 0.000002420 0.000008185 -0.000004723 -0.000001179 -0.000003214 -0.000006538 -0.000004659 0.000017913 -0.000012245 0.000000929 0.000003320 0.000006392 0.000000545 -0.000002579 -0.000003950 0.000000268 0.000010402 0.000013299 -0.000003330 -0.000018113 0.000005140 0.000000933 0.000001076 0.000002633 -0.000000032 0.000000815 0.000000280 0.000000006 -0.000003338 -0.000002652 0.000000621 -0.000002653 0.000001072 0.000000532 0.000016275 0.000001370 0.000023115 -0.000001131 -0.000002083 -0.000009578 -0.000017059 0.000001547 -0.000012524 -0.000010918 -0.000015960 -0.000002659 0.000001656 -0.000001055 0.000007257 0.000009037 0.000003913 0.000001929 0.000002781 0.000009756 -0.000001190 0.000009694 0.000002489 -0.000006658 -0.000005988 -0.000011130 -0.000000114 -0.000006726 0.000004867 0.000008857 -0.000000702 0.000000209 -0.000001959 -0.000000263 0.000002057 -0.000001098 0.000000635 0.000000489 -0.000000652 -0.000000193 -0.000001353 0.000000206 0.000000281 -0.000000380 0.000000028 -0.000001117 0.000005177 -0.000000823 198.9076 AuxInfo=1/0/N:22,23,14,16,17,18,20,19,21;6,7,4,1,5,8/E:(1,2)(4,5)(6,7)(8,9);(1,2)(5,6)/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.4/rA:29nB4HHC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;;s14;s14;s14;s16;s16;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:-2.4921,.1775,.2391;-2.785,1.3488,.4704;-2.9221,-.2111,-.8449;-.8976,.0279,.2313;-.1548,-.5502,-.7325;1.1888,-.538,-.4159;1.2765,.0757,.7943;-.0069,.4135,1.1579;-.5779,-.9311,-1.5694;1.9541,-.9502,-1.0654;2.1397,.3032,1.4116;-.3152,.8452,2.0414;-2.932,-.5426,1.1506;-2.9874,-.1757,3.5169;-4.0565,-.3768,3.5753;-2.5706,1.2156,3.3374;-2.1238,-1.3473,3.6827;-1.4329,1.6266,3.2036;-3.6268,2.0218,3.3344;-2.5651,-2.4477,3.9157;-.8161,-1.0967,3.5465;-3.3801,3.3841,3.0246;.041,-2.2207,3.6259;-4.3539,3.884,3.0562;-2.6938,3.8344,3.7559;-2.9407,3.4677,2.02;1.0581,-1.8407,3.4761;-.0404,-2.7108,4.6068;-.2067,-2.956,2.8463; Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 81 C1[X(C8H14BN2O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9076 AuxInfo=1/0/N:22,23,14,16,17,18,20,19,21;6,7,4,1,5,8/E:(1,2)(4,5)(6,7)(8,9);(1,2)(5,6)/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.4/rA:29nB4HHC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;;s14;s14;s14;s16;s16;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:-2.4921,.1775,.2392;-2.785,1.3488,.4704;-2.9221,-.2111,-.8449;-.8976,.0279,.2313;-.1548,-.5502,-.7325;1.1888,-.538,-.4159;1.2765,.0757,.7943;-.0069,.4135,1.1579;-.5779,-.9311,-1.5694;1.9541,-.9502,-1.0654;2.1397,.3032,1.4116;-.3152,.8452,2.0414;-2.932,-.5426,1.1506;-2.9874,-.1757,3.5169;-4.0565,-.3768,3.5753;-2.5706,1.2156,3.3374;-2.1238,-1.3473,3.6827;-1.4329,1.6266,3.2036;-3.6268,2.0218,3.3344;-2.5651,-2.4477,3.9157;-.8161,-1.0967,3.5465;-3.3801,3.3841,3.0246;.041,-2.2207,3.6259;-4.3539,3.884,3.0562;-2.6938,3.8344,3.7559;-2.9407,3.4677,2.02;1.0581,-1.8407,3.4761;-.0404,-2.7108,4.6068;-.2067,-2.956,2.8463; 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 11 1 1 12 14 12 12 14 1 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "72_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 1 1 1 1 4 4 5 5 6 6 7 7 8 9 13 14 14 14 16 16 17 17 19 21 22 22 22 23 23 23 2 3 4 13 5 8 6 9 7 10 8 11 12 29 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.2293 1.2292 1.6015 1.2421 1.3472 1.3419 1.3804 1.0122 1.3597 1.0851 1.376 1.0854 1.0305 4.872 2.3952 1.0894 1.4635 1.4649 1.217 1.3287 1.2082 1.3384 1.4187 1.4157 1.0951 1.0993 1.0996 1.096 1.0996 1.0999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 5 13 13 13 15 15 16 14 14 18 14 14 20 16 17 19 19 19 24 24 25 21 21 21 27 27 28 9 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 14 14 14 14 14 14 16 16 16 17 17 17 19 21 22 22 22 22 22 22 23 23 23 23 23 23 29 3 4 13 4 13 13 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 29 15 16 17 16 17 17 18 19 19 20 21 21 22 23 24 25 26 25 26 26 27 28 29 28 29 29 23 112.5644 109.0931 109.2673 108.3283 109.8769 107.5795 126.3363 129.1022 104.554 111.6398 121.501 126.8591 105.717 123.0799 131.201 106.6102 130.7019 122.6848 111.4764 120.9136 127.4768 51.3287 92.7164 91.0233 88.6074 117.482 115.1435 127.3277 126.9229 110.5332 122.5439 122.3336 114.497 123.1681 116.4156 115.9183 106.1046 110.8911 110.001 110.4175 110.3043 109.0974 106.197 111.0459 110.7746 110.1904 110.111 108.5184 112.4392 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A50 A51 1 1 13 13 14 14 27 27 -1 -2 167.8718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 128.6076 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 2 2 3 3 13 13 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 5 5 4 4 9 9 4 6 5 5 10 10 6 6 11 11 5 13 13 15 15 17 17 13 13 15 15 16 16 14 18 14 20 16 16 16 17 17 17 21 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 14 14 14 14 14 14 14 14 14 14 14 14 16 16 17 17 19 19 19 21 21 21 23 23 23 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 5 5 5 5 8 8 8 8 6 6 6 6 9 9 7 7 7 7 8 8 8 8 29 16 16 16 16 16 16 17 17 17 17 17 17 19 19 21 21 22 22 22 23 23 23 29 29 29 5 8 5 8 5 8 15 16 17 15 16 17 15 16 17 6 9 6 9 7 12 7 12 7 10 7 10 29 29 8 11 8 11 4 12 4 12 23 18 19 18 19 18 19 20 21 20 21 20 21 22 22 23 23 24 25 26 27 28 29 9 9 9 -129.1866 51.9688 -6.3375 174.8179 112.3916 -66.453 87.5118 -27.9001 -154.9509 -30.4532 -145.8651 87.084 -164.0958 80.4923 -46.5585 -178.7016 1.3855 0.3721 -179.5409 178.5106 2.4037 -0.5278 -176.6347 -0.0829 -179.6073 179.8243 0.2999 -81.2227 98.8785 -0.2379 -179.6053 179.2324 -0.135 0.4921 176.2827 179.9223 -4.2871 16.1278 -83.5956 96.3073 -177.1915 2.7113 5.4333 -174.6638 -94.9172 84.6789 -2.5698 177.0263 174.8578 -5.546 -173.4283 6.4796 -176.5675 3.0249 179.2399 -60.8355 59.9351 178.9429 -61.2645 59.3956 49.4084 -67.7605 171.5577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00074 0.00102 0.00217 0.00280 0.00318 0.00386 0.00680 0.00710 0.00780 0.00991 0.01190 0.01226 0.01338 0.01665 0.02233 0.02342 0.02934 0.03487 0.03784 0.04283 0.04350 0.04773 0.04882 0.05319 0.05550 0.05806 0.06478 0.06852 0.08159 0.08193 0.08387 0.09667 0.09902 0.10129 0.10502 0.11177 0.12022 0.13286 0.13491 0.14176 0.16210 0.16609 0.18872 0.18934 0.19210 0.20325 0.21217 0.21493 0.22129 0.23797 0.25149 0.25508 0.25635 0.26547 0.28269 0.33796 0.34349 0.34566 0.34654 0.35320 0.35679 0.35854 0.36522 0.37609 0.38365 0.38508 0.38577 0.39188 0.40591 0.41099 0.42775 0.45819 0.47139 0.47544 0.47994 0.51350 0.57989 0.65122 0.87321 0.90602 Angle between quadratic step and forces= 68.15 degrees. 1 2 0.00057626 0.00000018 0.00000011 0.00000002 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 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 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 2.32312 2.32290 3.02642 2.34727 2.54591 2.53575 2.60865 1.91278 2.56948 2.05049 2.60021 2.05106 1.94742 9.20682 4.52622 2.05869 2.76564 2.76824 2.29976 2.51089 2.28317 2.52922 2.68089 2.67536 2.06938 2.07747 2.07798 2.07120 2.07797 2.07850 1.96462 1.90403 1.90707 1.89069 1.91771 1.87762 2.20498 2.25326 1.82481 1.94848 2.12059 2.21411 1.84511 2.14815 2.28989 1.86070 2.28118 2.14125 1.94563 2.11034 2.22489 0.89586 1.61821 1.58866 1.54649 2.05045 2.00963 2.22229 2.21522 1.92917 2.13879 2.13512 1.99835 2.14969 2.03183 2.02316 1.85187 1.93541 1.91988 1.92715 1.92517 1.90411 1.85349 1.93812 1.93338 1.92319 1.92180 1.89400 1.96243 2.92991 2.24463 -2.25473 0.90703 -0.11061 3.05115 1.96160 -1.15982 1.52737 -0.48695 -2.70440 -0.53151 -2.54583 1.51990 -2.86401 1.40486 -0.81260 -3.11893 0.02418 0.00649 -3.13358 3.11560 0.04195 -0.00921 -3.08286 -0.00145 -3.13474 3.13853 0.00524 -1.41760 1.72575 -0.00415 -3.13470 3.12820 -0.00236 0.00859 3.07671 3.14024 -0.07482 0.28148 -1.45902 1.68088 -3.09258 0.04732 0.09483 -3.04846 -1.65662 1.47793 -0.04485 3.08969 3.05184 -0.09680 -3.02689 0.11309 -3.08168 0.05279 3.12833 -1.06178 1.04607 3.12314 -1.06927 1.03665 0.86234 -1.18264 2.99425 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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2.34723 2.54590 2.53577 2.60865 1.91279 2.56949 2.05049 2.60021 2.05106 1.94741 9.20729 4.52630 2.05870 2.76563 2.76822 2.29976 2.51086 2.28315 2.52924 2.68086 2.67535 2.06938 2.07747 2.07798 2.07119 2.07796 2.07850 1.96468 1.90385 1.90711 1.89053 1.91778 1.87781 2.20491 2.25334 1.82482 1.94849 2.12041 2.21428 1.84510 2.14817 2.28988 1.86071 2.28116 2.14126 1.94561 2.11033 2.22492 0.89572 1.61792 1.58822 1.54662 2.05044 2.00962 2.22233 2.21518 1.92918 2.13882 2.13512 1.99834 2.14970 2.03185 2.02310 1.85189 1.93543 1.91988 1.92714 1.92516 1.90410 1.85351 1.93814 1.93333 1.92320 1.92177 1.89401 1.96287 2.92971 2.24514 -2.25395 0.90739 -0.10997 3.05138 1.96234 -1.15950 1.52756 -0.48678 -2.70431 -0.53194 -2.54628 1.51937 -2.86397 1.40488 -0.81265 -3.11933 0.02402 0.00643 -3.13341 3.11596 0.04228 -0.00919 -3.08287 -0.00136 -3.13466 3.13836 0.00505 -1.41730 1.72634 -0.00422 -3.13475 3.12814 -0.00239 0.00862 3.07678 3.14025 -0.07477 0.28213 -1.45952 1.68040 -3.09253 0.04739 0.09415 -3.04911 -1.65666 1.47790 -0.04515 3.08941 3.05225 -0.09638 -3.02669 0.11332 -3.08177 0.05272 3.12789 -1.06222 1.04563 3.12373 -1.06863 1.03728 0.86182 -1.18314 2.99374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.002865 0.000576 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.663393e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 295 A 280 A 280 473 295 57 56 1034.6600240019 29 29 29 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 -0.0198715442 0.000000 1.229345 0.000000 1.229226 2.044994 0.000000 1.601513 2.316063 2.305201 0.000000 2.633774 3.459958 2.790295 1.347236 0.000000 3.806586 4.487408 4.146144 2.256615 1.380438 0.000000 3.810613 4.268660 4.516327 2.246297 2.184337 1.359713 0.000000 2.660116 3.010912 3.591632 1.341860 2.127018 2.193570 1.375969 0.000000 2.857270 3.772265 2.557069 2.065106 1.012198 2.146267 3.168515 3.093904 0.000000 4.768862 5.486623 4.936819 3.281821 2.172116 1.085071 2.229322 3.263103 2.581760 0.000000 4.779558 5.121728 5.565810 3.270190 3.254271 2.225233 1.085374 2.164324 4.218485 2.782258 0.000000 2.903945 2.970143 4.030174 2.069643 3.109240 3.195843 2.163514 1.030530 4.032637 4.245575 2.591681 0.000000 1.242119 2.015412 2.022896 2.304201 3.355485 4.408498 4.268541 3.077422 3.618202 5.380565 5.148346 3.093069 0.000000 3.333719 3.412688 4.362410 3.899156 5.120673 5.747882 5.065177 3.846473 5.678623 6.783412 5.563095 3.218667 2.395174 0.000000 3.726174 3.772894 4.566433 4.617824 5.814698 6.593051 6.031501 4.782007 6.235068 7.615207 6.598189 4.224113 2.677873 1.089412 0.000000 3.268477 2.878077 4.432872 3.722489 5.051561 5.594203 4.750429 3.459215 5.714529 6.674389 5.169880 2.627463 2.829122 1.463514 2.190935 0.000000 3.784038 4.245653 4.735778 3.912407 4.899678 5.331658 4.682919 3.735847 5.490740 6.271441 5.104815 3.282081 2.777088 1.464890 2.165375 2.624455 0.000000 3.465566 3.062039 4.688860 3.417158 4.676057 4.965883 3.943500 2.773155 5.482251 6.027948 4.210261 1.791866 3.341802 2.400588 3.321830 1.216979 3.090488 0.000000 3.777545 3.060105 4.790522 4.588359 5.933801 6.618702 5.855036 4.519694 6.485595 7.703043 6.316865 3.744716 3.439201 2.295964 2.448651 1.328705 3.705611 2.232984 0.000000 4.518113 5.131411 5.271844 4.741660 5.569181 6.041580 5.555901 4.726102 6.027883 6.890294 5.997702 4.406563 3.377724 2.344969 2.574596 3.708664 1.208199 4.288173 4.630463 0.000000 3.920579 4.395375 4.950115 3.501670 4.364186 4.475734 3.650760 2.939538 5.124167 5.381899 3.905639 2.507390 3.244068 2.358636 3.319465 2.910076 1.338408 2.813203 4.203515 2.240639 0.000000 4.339284 3.319682 5.301665 5.022793 6.324288 6.934990 6.132124 4.866961 6.897637 7.997912 6.523891 4.099521 4.373954 3.615101 3.860668 2.335646 4.939409 2.629097 1.418664 5.955446 5.188753 0.000000 4.861841 5.539356 5.727642 4.178518 4.671664 4.525967 3.849350 3.609977 5.388635 5.223188 3.959435 3.469407 4.216764 3.655730 4.493504 4.325695 2.334970 4.141508 5.615687 2.631974 1.415742 6.593801 0.000000 5.013995 3.946502 5.834214 5.898698 7.186694 7.894972 7.163797 5.877430 7.670660 8.952471 7.595583 5.155089 5.024717 4.308228 4.302525 3.221663 5.721222 3.694497 2.018329 6.635338 6.128827 1.095066 7.543581 0.000000 5.077555 4.120833 6.130705 5.489843 6.768866 7.183100 6.217927 5.066776 7.452936 8.230451 6.428701 4.187248 5.099286 4.027982 4.429825 2.654874 5.213531 2.601794 2.081697 6.285421 5.280632 1.099348 6.645304 1.802135 0.000000 3.768069 2.629699 4.662780 4.382417 5.610809 6.247573 5.549115 4.321897 6.149473 7.279850 6.016198 3.710975 4.103497 3.939230 4.294622 2.635184 5.159126 2.657821 2.070972 6.223021 5.260922 1.099621 6.620168 1.801121 1.791299 0.000000 5.211010 5.828949 6.096570 4.224322 4.566043 4.106243 3.303369 3.404338 5.381552 4.713851 3.166705 3.340396 4.797217 4.374856 5.320865 4.746345 3.226505 4.278046 6.073474 3.699893 2.017738 6.870194 1.096030 7.889074 6.808996 6.803653 0.000000 5.781844 6.412774 6.653865 5.232638 5.761084 5.608866 4.902472 4.653771 6.450015 6.265096 4.903693 4.393420 5.000751 4.037216 4.758217 4.840506 2.655842 4.766693 6.072808 2.630811 2.081248 7.127751 1.099613 8.031295 7.113723 7.299148 1.800657 0.000000 4.673188 5.551905 5.341578 4.027280 4.312590 4.293660 3.949864 3.774098 4.872037 4.898281 4.264480 3.886939 4.015787 3.988898 4.690881 4.819886 2.638640 4.757226 6.059158 2.638944 2.078152 7.092115 1.099892 8.001724 7.288513 7.029998 1.800014 1.785268 0.000000 C8H14BN2O4(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 0 198.9076 AuxInfo=1/0/N:22,23,14,16,17,18,20,19,21;6,7,4,1,5,8/E:(1,2)(4,5)(6,7)(8,9);(1,2)(5,6)/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.4/rA:29nB4HHC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;;s14;s14;s14;s16;s16;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:.3398,-1.3442,1.7715;-.4836,-2.1435,1.3304;.8437,-1.7206,2.8276;1.5104,-1.1507,.6958;2.8337,-1.245,.9304;3.5718,-.9937,-.2088;2.6633,-.7354,-1.1869;1.4199,-.8449,-.6076;3.193,-1.4763,1.848;4.6562,-1.0261,-.231;2.8019,-.4949,-2.2361;.5056,-.6621,-1.0464;-.2066,-.2406,1.934;-1.7961,.9115,.5617;-2.488,1.0523,1.3913;-1.9759,-.2768,-.2734;-.8123,1.9821,.3832;-1.2787,-.6261,-1.2077;-3.0385,-.9688,.1234;-.8013,2.9718,1.0761;.0703,1.7665,-.5996;-3.247,-2.2223,-.5075;1.0811,2.7464,-.7495;-4.1465,-2.647,-.0496;-3.3903,-2.0972,-1.5902;-2.383,-2.8797,-.3325;1.7172,2.4057,-1.5745;.6469,3.7287,-.9856;1.6743,2.839,.172; 0.6869317 0.4653906 0.3412907 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= 295 295 295 295 295 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -747.714372925729 -747.714372926 1 0.7586 7.407288588280e+02 -3.813343634022e+03 1.290260249811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572682496 LenY= 1572595030 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. 0.7586 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8755 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= 87 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.81D-14 1.11D-09 XBig12= 1.20D+02 2.92D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.81D-14 1.11D-09 XBig12= 1.66D+01 5.89D-01. 87 vectors produced by pass 2 Test12= 2.81D-14 1.11D-09 XBig12= 4.72D-01 2.42D-01. 87 vectors produced by pass 3 Test12= 2.81D-14 1.11D-09 XBig12= 1.04D-02 2.06D-02. 87 vectors produced by pass 4 Test12= 2.81D-14 1.11D-09 XBig12= 1.18D-04 1.46D-03. 87 vectors produced by pass 5 Test12= 2.81D-14 1.11D-09 XBig12= 1.27D-06 1.33D-04. 87 vectors produced by pass 6 Test12= 2.81D-14 1.11D-09 XBig12= 1.06D-08 1.28D-05. 51 vectors produced by pass 7 Test12= 2.81D-14 1.11D-09 XBig12= 8.10D-11 6.61D-07. 3 vectors produced by pass 8 Test12= 2.81D-14 1.11D-09 XBig12= 6.08D-13 6.03D-08. 3 vectors produced by pass 9 Test12= 2.81D-14 1.11D-09 XBig12= 5.45D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 666 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.24 Bohr**3. 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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) 0 2-A -747.7143729 0.758582 0. 0.750059 3.03E-9 6.964E-6 0.2284628 0.2454573 -747.4689156 -747.4679714 -747.5330845 1.5612836,-2.1297576,0.568474,-9.0664799,-8.4929603,6.4596265 C01 [X(C8H14B1N2O4)] 2.2332977 0.3042885 -0.2369603 0.1495433 0.0172417 -0.1239687 0.0481464 0.2336781 -0.2619197 0.0823209 0.0140904 0.4877419 -0.1857708 0.0380146 0.0094689 0.1174115 -0.3634179 -0.012117 -0.0013133 -0.0592291 -0.1249474 -0.1854824 0.0025608 0.0138568 -0.0361522 -0.1193944 -0.0567063 -0.1278384 -0.0923388 -0.4636524 0.5555317 -0.0695544 -0.1401453 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AuxInfo=1/0/N:22,23,14,16,17,18,20,19,21;6,7,4,1,5,8/E:(1,2)(4,5)(6,7)(8,9);(1,2)(5,6)/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.4/rA:29nB4HHC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;;s14;s14;s14;s16;s16;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:-2.4921,.1775,.2392;-2.785,1.3488,.4704;-2.9221,-.2111,-.8449;-.8976,.0279,.2313;-.1548,-.5502,-.7325;1.1888,-.538,-.4159;1.2765,.0757,.7943;-.0069,.4135,1.1579;-.5779,-.9311,-1.5694;1.9541,-.9502,-1.0654;2.1397,.3032,1.4116;-.3152,.8452,2.0414;-2.932,-.5426,1.1506;-2.9874,-.1757,3.5169;-4.0565,-.3768,3.5753;-2.5706,1.2156,3.3374;-2.1238,-1.3473,3.6827;-1.4329,1.6266,3.2036;-3.6268,2.0218,3.3344;-2.5651,-2.4477,3.9157;-.8161,-1.0967,3.5465;-3.3801,3.3841,3.0246;.041,-2.2207,3.6259;-4.3539,3.884,3.0562;-2.6938,3.8344,3.7559;-2.9407,3.4677,2.02;1.0581,-1.8407,3.4761;-.0404,-2.7108,4.6068;-.2067,-2.956,2.8463; chk=72_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 11 1 1 12 14 12 12 14 1 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "72_2COOME_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 750 A 661 A 661 1003 750 57 56 1034.6600240019 29 29 29 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 -0.0198715442 0.000000 1.229345 0.000000 1.229226 2.044994 0.000000 1.601513 2.316063 2.305201 0.000000 2.633774 3.459958 2.790295 1.347236 0.000000 3.806586 4.487408 4.146144 2.256615 1.380438 0.000000 3.810613 4.268660 4.516327 2.246297 2.184337 1.359713 0.000000 2.660116 3.010912 3.591632 1.341860 2.127018 2.193570 1.375969 0.000000 2.857270 3.772265 2.557069 2.065106 1.012198 2.146267 3.168515 3.093904 0.000000 4.768862 5.486623 4.936819 3.281821 2.172116 1.085071 2.229322 3.263103 2.581760 0.000000 4.779558 5.121728 5.565810 3.270190 3.254271 2.225233 1.085374 2.164324 4.218485 2.782258 0.000000 2.903945 2.970143 4.030174 2.069643 3.109240 3.195843 2.163514 1.030530 4.032637 4.245575 2.591681 0.000000 1.242119 2.015412 2.022896 2.304201 3.355485 4.408498 4.268541 3.077422 3.618202 5.380565 5.148346 3.093069 0.000000 3.333719 3.412688 4.362410 3.899156 5.120673 5.747882 5.065177 3.846473 5.678623 6.783412 5.563095 3.218667 2.395174 0.000000 3.726174 3.772894 4.566433 4.617824 5.814698 6.593051 6.031501 4.782007 6.235068 7.615207 6.598189 4.224113 2.677873 1.089412 0.000000 3.268477 2.878077 4.432872 3.722489 5.051561 5.594203 4.750429 3.459215 5.714529 6.674389 5.169880 2.627463 2.829122 1.463514 2.190935 0.000000 3.784038 4.245653 4.735778 3.912407 4.899678 5.331658 4.682919 3.735847 5.490740 6.271441 5.104815 3.282081 2.777088 1.464890 2.165375 2.624455 0.000000 3.465566 3.062039 4.688860 3.417158 4.676057 4.965883 3.943500 2.773155 5.482251 6.027948 4.210261 1.791866 3.341802 2.400588 3.321830 1.216979 3.090488 0.000000 3.777545 3.060105 4.790522 4.588359 5.933801 6.618702 5.855036 4.519694 6.485595 7.703043 6.316865 3.744716 3.439201 2.295964 2.448651 1.328705 3.705611 2.232984 0.000000 4.518113 5.131411 5.271844 4.741660 5.569181 6.041580 5.555901 4.726102 6.027883 6.890294 5.997702 4.406563 3.377724 2.344969 2.574596 3.708664 1.208199 4.288173 4.630463 0.000000 3.920579 4.395375 4.950115 3.501670 4.364186 4.475734 3.650760 2.939538 5.124167 5.381899 3.905639 2.507390 3.244068 2.358636 3.319465 2.910076 1.338408 2.813203 4.203515 2.240639 0.000000 4.339284 3.319682 5.301665 5.022793 6.324288 6.934990 6.132124 4.866961 6.897637 7.997912 6.523891 4.099521 4.373954 3.615101 3.860668 2.335646 4.939409 2.629097 1.418664 5.955446 5.188753 0.000000 4.861841 5.539356 5.727642 4.178518 4.671664 4.525967 3.849350 3.609977 5.388635 5.223188 3.959435 3.469407 4.216764 3.655730 4.493504 4.325695 2.334970 4.141508 5.615687 2.631974 1.415742 6.593801 0.000000 5.013995 3.946502 5.834214 5.898698 7.186694 7.894972 7.163797 5.877430 7.670660 8.952471 7.595583 5.155089 5.024717 4.308228 4.302525 3.221663 5.721222 3.694497 2.018329 6.635338 6.128827 1.095066 7.543581 0.000000 5.077555 4.120833 6.130705 5.489843 6.768866 7.183100 6.217927 5.066776 7.452936 8.230451 6.428701 4.187248 5.099286 4.027982 4.429825 2.654874 5.213531 2.601794 2.081697 6.285421 5.280632 1.099348 6.645304 1.802135 0.000000 3.768069 2.629699 4.662780 4.382417 5.610809 6.247573 5.549115 4.321897 6.149473 7.279850 6.016198 3.710975 4.103497 3.939230 4.294622 2.635184 5.159126 2.657821 2.070972 6.223021 5.260922 1.099621 6.620168 1.801121 1.791299 0.000000 5.211010 5.828949 6.096570 4.224322 4.566043 4.106243 3.303369 3.404338 5.381552 4.713851 3.166705 3.340396 4.797217 4.374856 5.320865 4.746345 3.226505 4.278046 6.073474 3.699893 2.017738 6.870194 1.096030 7.889074 6.808996 6.803653 0.000000 5.781844 6.412774 6.653865 5.232638 5.761084 5.608866 4.902472 4.653771 6.450015 6.265096 4.903693 4.393420 5.000751 4.037216 4.758217 4.840506 2.655842 4.766693 6.072808 2.630811 2.081248 7.127751 1.099613 8.031295 7.113723 7.299148 1.800657 0.000000 4.673188 5.551905 5.341578 4.027280 4.312590 4.293660 3.949864 3.774098 4.872037 4.898281 4.264480 3.886939 4.015787 3.988898 4.690881 4.819886 2.638640 4.757226 6.059158 2.638944 2.078152 7.092115 1.099892 8.001724 7.288513 7.029998 1.800014 1.785268 0.000000 C8H14BN2O4(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 0 198.9076 AuxInfo=1/0/N:22,23,14,16,17,18,20,19,21;6,7,4,1,5,8/E:(1,2)(4,5)(6,7)(8,9);(1,2)(5,6)/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.4/rA:29nB4HHC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;s1;;s14;s14;s14;s16;s16;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:.3398,-1.3442,1.7715;-.4836,-2.1435,1.3304;.8437,-1.7206,2.8276;1.5104,-1.1507,.6958;2.8337,-1.245,.9304;3.5718,-.9937,-.2088;2.6633,-.7354,-1.1869;1.4199,-.8449,-.6076;3.193,-1.4763,1.848;4.6562,-1.0261,-.231;2.8019,-.4949,-2.2361;.5056,-.6621,-1.0464;-.2066,-.2406,1.934;-1.7961,.9115,.5617;-2.488,1.0523,1.3913;-1.9759,-.2768,-.2734;-.8123,1.9821,.3832;-1.2787,-.6261,-1.2077;-3.0385,-.9688,.1234;-.8013,2.9718,1.0761;.0703,1.7665,-.5996;-3.247,-2.2223,-.5075;1.0811,2.7464,-.7495;-4.1465,-2.647,-.0496;-3.3903,-2.0972,-1.5902;-2.383,-2.8797,-.3325;1.7172,2.4057,-1.5745;.6469,3.7287,-.9856;1.6743,2.839,.172; 0.6869317 0.4653906 0.3412907 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= 745 745 745 745 745 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -748.164584319164 -748.259359445215 -0.094775126051 -748.552132112306 -0.292772667091 -748.552957972447 -0.000825860142 -748.553000400546 -0.000042428098 -748.553017825759 -0.000017425213 -748.553018776706 -0.000000950947 -748.553019069165 -0.000000292459 -748.553019140193 -0.000000071028 -748.553019182181 -0.000000041988 -748.553019197440 -0.000000015259 -748.553019200970 -0.000000003530 -748.553019201445 -0.000000000475 -748.553019201510 -0.000000000065 -748.553019202 14 0.7584 7.449424070043e+02 -3.818991014060e+03 1.290855435397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571722858 LenY= 1571159608 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. 0.7584 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 B H H C N C C N H H H H H C H C C O O O O C C H H H H H H 11 1 1 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 0.00998 -0.00080 0.00175 -0.00127 0.00085 0.00023 -0.00011 0.00207 -0.00003 0.00002 -0.00002 -0.00015 0.01263 0.05513 -0.01169 -0.03500 -0.03635 0.01067 -0.00078 0.01294 -0.00594 -0.00167 -0.00111 0.00000 0.00119 0.00152 0.00001 0.00084 0.00092 14.31356 -3.57061 7.80592 -1.42812 0.27402 0.26391 -0.11968 0.66999 -0.14502 0.07169 -0.09480 -0.65402 56.43653 61.97570 -52.24758 -39.35100 -40.86190 -6.47017 0.47123 -7.84613 3.60083 -1.87246 -1.24782 0.01420 5.31264 6.77848 0.04177 3.74730 4.10068 5.10743 -1.27408 2.78535 -0.50959 0.09778 0.09417 -0.04270 0.23907 -0.05175 0.02558 -0.03383 -0.23337 20.13796 22.11447 -18.64323 -14.04142 -14.58054 -2.30872 0.16815 -2.79969 1.28487 -0.66814 -0.44525 0.00507 1.89568 2.41873 0.01490 1.33713 1.46322 4.77449 -1.19103 2.60377 -0.47637 0.09140 0.08803 -0.03992 0.22348 -0.04837 0.02391 -0.03162 -0.21816 18.82520 20.67287 -17.42792 -13.12608 -13.63006 -2.15822 0.15719 -2.61719 1.20111 -0.62459 -0.41623 0.00474 1.77210 2.26106 0.01393 1.24997 1.36784 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 -0.005475 -0.002200 -0.001594 0.004223 -0.001279 0.000851 0.001023 0.000954 0.001296 0.000982 0.000846 0.006538 0.001024 0.092646 0.012677 -0.009110 -0.004754 -0.005263 -0.004402 0.055317 0.001607 -0.001040 0.001540 0.000109 -0.000718 -0.001485 0.001319 -0.000063 0.002885 0.025506 0.006000 -0.000554 -0.004197 0.006092 0.000511 0.000064 0.005192 -0.000786 -0.000419 -0.000766 -0.003855 0.005688 -0.113598 -0.042256 0.003156 0.019182 -0.064511 -0.014322 -0.112100 -0.004413 0.003083 -0.001458 0.001755 0.000833 0.003790 -0.000999 0.000612 -0.001165 -0.020031 -0.003800 0.002148 -0.000026 -0.004813 -0.001362 -0.001087 -0.006146 -0.000510 -0.000563 -0.000080 -0.002682 -0.006711 0.020952 0.029579 0.005954 -0.014428 0.069774 0.018725 0.056783 0.002806 -0.002043 -0.000082 -0.001863 -0.000115 -0.002306 -0.000320 -0.000550 -0.001721 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 -0.026856 -0.001484 -0.002890 -0.002122 0.001467 0.000075 -0.001378 -0.007639 -0.000847 -0.000375 -0.000444 -0.002294 -0.016596 -0.458888 -0.027287 0.011225 0.030907 -0.168166 -0.060504 -0.220732 -0.026203 0.001339 0.000663 0.002575 0.002339 0.001019 0.001157 0.002167 0.002138 0.001185 0.002197 0.002903 -0.001138 0.000157 -0.000345 -0.001164 -0.002231 0.000685 -0.000186 -0.001079 -0.002648 0.009242 0.532838 -0.039280 -0.007504 -0.027226 0.226052 0.092907 0.322540 0.030499 0.001544 -0.001131 0.000300 0.001229 0.000006 -0.001938 -0.002043 -0.000914 0.000153 -0.000482 -0.002061 -0.002101 0.000717 0.000057 0.000847 0.001667 -0.000157 0.000036 0.000251 0.002452 -0.005694 -0.427497 -0.002629 0.024820 0.020674 -0.193304 -0.075860 -0.215042 -0.039196 -0.000276 -0.001954 0.000327 0.002491 0.000938 -0.000709 -0.001601 0.000023 0.7257 0.4145 -0.5491 0.4723 0.2802 0.8357 -0.5003 0.8658 -0.0075 -0.0217 -0.0193 0.041 -3.717 -3.306 7.024 -1.326 -1.18 2.506 -1.24 -1.103 2.343 1 B 11 -0.5838 -0.0419 0.8108 0.7887 0.2077 0.5786 -0.1926 0.9773 -0.0882 -0.0054 -0.001 0.0063 -2.858 -0.522 3.381 -1.02 -0.186 1.206 -0.953 -0.174 1.128 2 H 1 0.8196 0.5367 -0.2006 -0.292 0.6925 0.6597 0.493 -0.4821 0.7242 -0.0042 -0.0013 0.0055 -2.239 -0.694 2.933 -0.799 -0.248 1.046 -0.747 -0.231 0.978 3 H 1 0.2359 0.8938 0.3814 0.0538 -0.4038 0.9132 0.9703 -0.1949 -0.1434 -0.0057 8.0E-4 0.0048 -0.759 0.112 0.646 -0.271 0.04 0.231 -0.253 0.037 0.216 4 C 13 -0.018 -0.0629 0.9979 0.982 -0.1888 0.0058 0.1881 0.98 0.0651 -0.0049 -0.0016 0.0064 -0.187 -0.06 0.248 -0.067 -0.021 0.088 -0.063 -0.02 0.083 5 N 14 0.1516 -0.0351 0.9878 -0.1535 0.9864 0.0586 0.9764 0.1605 -0.1441 -0.0014 5.0E-4 9.0E-4 -0.19 0.067 0.123 -0.068 0.024 0.044 -0.063 0.023 0.041 6 C 13 0.2869 -0.2286 0.9303 0.5864 0.8098 0.0181 0.7575 -0.5404 -0.3663 -0.0017 -9.0E-4 0.0026 -0.222 -0.123 0.345 -0.079 -0.044 0.123 -0.074 -0.041 0.115 7 C 13 0.3676 0.1053 0.924 0.7071 0.6136 -0.3513 -0.604 0.7825 0.1511 -0.0068 -0.0046 0.0114 -0.264 -0.176 0.44 -0.094 -0.063 0.157 -0.088 -0.059 0.147 8 N 14 0.3752 0.9066 -0.193 -0.2012 0.2829 0.9378 0.9049 -0.313 0.2886 -0.0011 -7.0E-4 0.0018 -0.588 -0.376 0.964 -0.21 -0.134 0.344 -0.196 -0.125 0.322 9 H 1 0.1439 0.1132 0.9831 0.2242 0.9639 -0.1438 0.9639 -0.2411 -0.1133 -6.0E-4 -5.0E-4 0.0011 -0.313 -0.273 0.586 -0.112 -0.098 0.209 -0.104 -0.091 0.195 10 H 1 0.3483 0.9199 0.1803 0.4561 -0.3343 0.8247 0.819 -0.205 -0.536 -9.0E-4 -8.0E-4 0.0017 -0.472 -0.415 0.887 -0.168 -0.148 0.317 -0.157 -0.139 0.296 11 H 1 0.0162 0.7918 -0.6105 0.3731 0.5617 0.7384 0.9276 -0.2398 -0.2864 -0.0058 -0.0022 0.0079 -3.091 -1.15 4.241 -1.103 -0.41 1.513 -1.031 -0.384 1.415 12 H 1 0.7406 0.4505 -0.4986 0.1999 0.5608 0.8035 -0.6416 0.6947 -0.3253 -0.0153 -0.0084 0.0237 -8.16 -4.474 12.634 -2.912 -1.597 4.508 -2.722 -1.493 4.214 13 H 1 0.532 0.8341 0.1457 -0.565 0.2215 0.7948 0.6307 -0.5051 0.5891 -0.4809 -0.477 0.9579 -64.537 -64.007 128.544 -23.028 -22.839 45.868 -21.527 -21.35 42.878 14 C 13 0.4621 0.8555 0.2337 0.6001 -0.4956 0.6279 -0.653 0.1499 0.7424 -0.0577 -0.0059 0.0636 -30.792 -3.141 33.933 -10.987 -1.121 12.108 -10.271 -1.048 11.319 15 H 1 -0.5544 0.6193 -0.556 0.8298 0.3598 -0.4266 0.0641 0.6978 0.7134 -0.0292 -4.0E-4 0.0296 -3.915 -0.052 3.967 -1.397 -0.018 1.415 -1.306 -0.017 1.323 16 C 13 0.6234 -0.4408 0.6458 -0.5602 0.3245 0.7622 0.5455 0.8369 0.0447 -0.0548 0.0144 0.0404 -7.356 1.93 5.426 -2.625 0.689 1.936 -2.454 0.644 1.81 17 C 13 0.5244 0.8369 0.1568 -0.6336 0.2605 0.7284 0.5688 -0.4813 0.6669 -0.2061 -0.196 0.4021 14.912 14.182 -29.094 5.321 5.06 -10.381 4.974 4.731 -9.705 18 O 17 -0.6601 0.2038 0.723 0.4918 0.8448 0.2109 0.5678 -0.4948 0.6579 -0.0875 -0.0685 0.156 6.33 4.956 -11.286 2.259 1.768 -4.027 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4.51090 4.54223 4.55452 4.55981 4.58388 4.59864 4.61362 4.61905 4.62765 4.62835 4.65144 4.66034 4.68405 4.70567 4.72263 4.73168 4.74170 4.76537 4.77133 4.79525 4.81623 4.83499 4.83899 4.84923 4.85871 4.87502 4.88279 4.88624 4.91272 4.92630 4.93943 4.95195 4.99755 5.01417 5.02186 5.02561 5.03508 5.05002 5.05722 5.06092 5.08254 5.08881 5.10597 5.14527 5.15422 5.16518 5.16663 5.17465 5.19165 5.19551 5.20208 5.21010 5.22838 5.27214 5.28243 5.28461 5.29100 5.29553 5.31751 5.33000 5.33871 5.34759 5.36452 5.40594 5.41162 5.44742 5.44956 5.47466 5.47908 5.49567 5.50194 5.51908 5.53091 5.56527 5.57301 5.59776 5.61573 5.61872 5.62623 5.64465 5.66572 5.68762 5.68877 5.71387 5.73425 5.75308 5.78608 5.79644 5.79938 5.80540 5.89971 5.91007 5.91690 5.97758 6.04016 6.08894 6.14631 6.17493 6.23972 6.26616 6.29725 6.30353 6.34849 6.35961 6.36923 6.45917 6.46645 6.50431 6.52729 6.56379 6.65363 6.66686 6.71573 6.76118 6.81297 6.83794 6.84574 6.85533 6.89324 6.91377 6.98238 7.00798 7.01940 7.04347 7.07631 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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)|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) GINC-BERON213 GRUFOR 2024-09-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-748.5530192 S2=0.758418 S2-1=0. 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