Gaussian 16 GINC-BERON08 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 70 71 325 (5D, 7F) def2SVP 90 90 C1[X(C10H15BIN4O)] C1[X(C10H15BIN4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 329.84866999999997 0 2 AuxInfo=1/0/N:5,6,13,15,17,4,3,19,9,11,1,2,18;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2,13.1;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HC3O1IC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:.9161,.9516,1.0646;2.6434,-.4177,-.3266;1.2083,-.1974,.1144;.6818,-1.5684,.8136;-.1807,-3.6697,.6493;-1.0232,-2.9572,1.4193;-.2306,-4.7251,.3861;-1.931,-3.2861,1.9221;.7077,-2.7883,.011;1.6393,-3.1158,-.2106;-.7007,-1.5899,1.2894;-.8686,-.9858,2.0848;1.8809,1.6352,1.5231;1.7228,2.466,2.2388;3.558,.305,.1733;4.6259,.1672,-.0903;3.3137,1.4061,1.157;4.2192,2.0658,1.6338;.0394,.3144,-1.8127;-3.656,1.1207,.6758;-4.9299,1.9005,.6201;-5.457,1.7504,-.3377;-5.6427,1.5952,1.4191;-4.7579,2.9821,.7508;-2.5876,1.5223,1.6383;-2.6974,.9955,2.613;-1.5767,1.282,1.2649;-2.622,2.6016,1.8603;-3.638,-.2596,.1079;-4.0865,-.2903,-.9002;-2.6138,-.6606,.0524;-4.2307,-.9626,.7356; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=19_p_tBuI.log chk=19_p_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 12 16 127 12 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 0 0 5 0 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 5 6 6 9 11 11 12 13 13 15 15 17 20 20 20 21 21 21 25 25 25 29 29 29 3 13 27 3 15 4 19 9 11 6 7 9 8 11 10 12 31 27 14 17 16 17 18 21 25 29 22 23 24 26 27 28 30 31 32 1.5194 1.2682 2.5225 1.5174 1.2683 1.6266 2.3113 1.4605 1.4623 1.3456 1.0889 1.4049 1.0886 1.4107 1.012 1.0128 2.4604 2.5133 1.1079 1.4965 1.1086 1.4966 1.2175 1.4947 1.493 1.4928 1.1034 1.1134 1.1029 1.1133 1.1041 1.1024 1.1038 1.1013 1.1133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 13 3 1 1 1 2 2 4 3 3 9 6 6 7 5 5 8 4 4 5 4 4 4 6 6 12 11 1 1 14 2 2 16 13 13 15 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 1 1 12 20 20 20 30 30 31 11 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 11 11 11 12 13 13 13 15 15 15 17 17 17 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 27 27 27 29 29 29 29 29 29 31 13 27 27 15 2 4 19 4 19 19 9 11 11 7 9 9 8 11 11 5 10 10 6 12 31 12 31 31 27 14 17 17 16 17 17 15 18 18 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 12 25 25 30 31 32 31 32 32 29 119.1703 109.8017 130.7279 118.9945 118.259 107.8337 104.8784 107.979 105.5556 112.4172 117.5186 117.2804 100.5617 128.5319 108.8883 121.8204 128.7862 108.5062 121.7365 105.256 114.0168 118.5913 105.0939 113.7961 124.4673 117.8973 103.5681 92.3294 109.1928 121.9548 123.8779 114.1672 122.0114 124.0951 113.8936 115.4502 122.2313 122.317 119.5797 118.5887 119.0348 111.6234 112.0728 111.9738 106.2497 108.1064 106.4832 111.5029 112.2427 111.7625 106.4663 106.4937 108.0445 68.2401 163.7586 110.1197 111.6055 111.5364 111.2796 108.7682 106.328 107.0761 146.6435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 13 27 27 27 3 3 27 27 3 3 13 13 15 15 15 3 3 1 1 2 2 19 19 3 3 11 11 3 3 3 9 9 9 7 7 9 9 6 6 7 7 5 5 5 8 8 8 4 6 31 4 6 12 11 11 1 1 14 14 2 2 16 16 25 25 25 29 29 29 21 21 21 29 29 29 21 21 21 25 25 25 20 20 26 26 28 28 20 30 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 12 12 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 29 29 29 3 3 3 3 3 3 13 13 13 13 27 27 27 27 3 3 3 15 15 4 4 4 4 4 4 9 9 9 9 11 11 11 11 11 11 6 6 6 6 9 9 9 9 11 11 11 11 11 11 12 12 12 31 31 31 27 27 17 17 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 27 27 27 27 27 27 31 31 31 2 4 19 2 4 19 14 17 14 17 12 25 12 25 1 4 19 16 17 9 11 9 11 9 11 5 10 5 10 6 12 31 6 12 31 8 11 8 11 4 10 4 10 4 12 31 4 12 31 27 27 27 29 29 29 1 25 15 18 15 18 13 18 13 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 1 12 1 12 1 12 11 11 11 -4.3098 118.4454 -121.5569 170.0614 -67.1833 52.8144 -178.4081 1.7014 8.5865 -171.3041 62.2477 149.6127 -124.2413 -36.8763 4.3651 -118.317 121.2517 178.1653 -1.8237 172.6204 52.5401 -58.5292 -178.6095 57.5019 -62.5784 -160.6458 67.7039 -32.1204 -163.7707 160.9462 -68.6203 42.27 32.2661 162.6996 -86.4101 -1.0008 -169.6969 169.0127 0.3165 20.8316 149.8162 -168.3551 -39.3705 -21.2971 -149.2954 110.6216 169.0523 41.054 -59.029 90.9457 -145.311 -38.6203 -157.1023 83.519 -35.9226 -77.9963 119.314 0.8989 -178.6737 -178.9993 1.4281 -0.8324 178.7398 179.1778 -1.25 159.2496 -81.7015 37.8877 -39.8607 79.1881 -161.2227 91.0258 -149.6161 -28.0419 -69.7786 49.5794 171.1536 48.3914 170.2836 -70.2126 -150.6133 -28.7211 90.7827 -173.7112 -92.5748 -51.4466 29.6899 62.6112 143.7477 74.2001 -162.2829 -47.7635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 343 A 325 A 572 343 1374.7110418868 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 87 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00111 0.00160 0.00220 0.00280 0.00313 0.00500 0.00617 0.00680 0.00817 0.00842 0.01024 0.01178 0.01299 0.01313 0.01653 0.01947 0.02028 0.02112 0.02319 0.02431 0.02585 0.03297 0.03539 0.04236 0.04593 0.05114 0.05778 0.06005 0.06520 0.06892 0.07289 0.07345 0.07532 0.09034 0.09413 0.09708 0.10159 0.10434 0.11276 0.11840 0.12275 0.15032 0.15675 0.15932 0.15993 0.16014 0.16042 0.16058 0.16220 0.16535 0.18299 0.19256 0.21200 0.21738 0.23176 0.23515 0.23749 0.24913 0.25962 0.27751 0.28545 0.29771 0.31690 0.32253 0.32344 0.32377 0.32443 0.32665 0.32753 0.32819 0.33079 0.33253 0.33385 0.33572 0.33799 0.33965 0.34407 0.34945 0.35059 0.36432 0.41789 0.42437 0.45781 0.47745 0.49999 0.58207 0.71217 0.77282 0.96447 -1.87145690e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.84273 2.39900 4.94810 2.85296 2.39808 3.04113 4.36662 2.52764 2.52319 2.57351 2.05039 2.60113 2.05082 2.60252 1.92371 1.95588 6.58905 4.97780 2.08685 2.84203 2.08667 2.84106 2.28664 2.83022 2.82860 2.82656 2.08278 2.08331 2.09634 2.08202 2.08127 2.09608 2.09660 2.08059 2.08091 2.05429 2.28270 1.83440 2.05946 2.09825 1.95064 1.86104 1.86267 1.85898 1.80912 2.14842 2.28433 1.84983 2.28650 1.84977 2.14691 2.28509 1.86058 2.13752 1.93534 2.09144 2.25630 1.92911 2.15593 1.61046 2.19769 2.66498 0.58885 2.29123 2.12658 2.15837 1.99811 2.12966 2.15165 2.00159 2.01955 2.13010 2.13236 2.07428 2.07169 2.05582 1.95337 1.95727 1.93629 1.89979 1.85584 1.85591 1.95828 1.92965 1.93378 1.90334 1.86402 1.87157 1.19958 2.50430 1.33466 1.92988 1.93991 1.95847 1.87485 1.86608 1.89110 1.47826 0.20665 2.40990 -1.90779 -2.36464 -0.16139 1.80411 3.11742 -0.04149 -0.46135 2.66292 -0.23818 -0.56301 -2.86181 3.09655 -0.20470 -2.44815 1.91075 -3.13189 0.03668 -2.63901 0.54567 -0.31243 2.87225 1.64642 -1.45208 -3.09152 0.03559 0.01619 -3.13989 3.08824 -0.02293 0.21417 -0.01581 -3.12697 -2.88987 -0.00133 3.13805 -3.13891 0.00047 -0.01044 -3.13579 3.13477 0.00941 0.00963 3.11990 2.53768 -3.13395 -0.02368 -0.60590 -0.92944 2.24734 -1.36573 2.86029 0.28869 -0.64160 0.90161 -2.43656 -0.11724 3.07531 3.00819 -0.08245 0.11951 -3.07311 -2.99690 0.09366 -2.83520 -0.69426 1.37819 0.73777 2.87871 -1.33203 0.64324 2.77223 -1.43844 -2.92582 -0.79683 1.27568 1.38718 -2.81531 -0.69459 -1.32759 0.75311 2.87383 -0.37401 -0.68489 1.78695 1.47608 -2.48394 -2.79482 0.82422 2.93754 -1.33541 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -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 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0.00002 0.00074 0.00008 0.00080 0.00005 0.00007 0.00004 -0.00007 -0.00002 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 -0.00007 0.00003 0.00007 0.00003 0.00007 -0.00003 0.00017 -0.00002 -0.00002 0.00017 -0.00002 -0.00003 -0.00008 0.00006 0.00001 -0.00002 -0.00007 0.00006 0.00001 0.00001 -0.00019 -0.00005 -0.00003 -0.00024 -0.00010 -0.00007 0.00016 0.00026 -0.00014 -0.00008 0.00012 -0.00002 0.00030 -0.00003 -0.00005 -0.00002 -0.00003 0.00001 0.00003 0.00006 0.00008 -0.00007 -0.00005 -0.00007 0.00000 0.00002 0.00000 0.00037 0.00039 0.00041 0.00027 0.00028 0.00031 -0.00040 -0.00028 -0.00035 -0.00029 -0.00016 -0.00024 -0.00080 -0.00013 -0.00081 -0.00014 -0.00083 -0.00016 0.00008 0.00014 0.00014 2.84273 2.39899 4.94829 2.85299 2.39808 3.04112 4.36656 2.52765 2.52321 2.57351 2.05039 2.60112 2.05082 2.60252 1.92371 1.95589 6.58964 4.97864 2.08685 2.84203 2.08667 2.84106 2.28664 2.83024 2.82860 2.82656 2.08278 2.08331 2.09634 2.08202 2.08127 2.09608 2.09659 2.08058 2.08092 2.05432 2.28280 1.83424 2.05946 2.09823 1.95067 1.86104 1.86265 1.85898 1.80915 2.14836 2.28439 1.84983 2.28647 1.84979 2.14692 2.28508 1.86057 2.13753 1.93533 2.09139 2.25635 1.92911 2.15591 1.61042 2.19771 2.66502 0.58881 2.29113 2.12659 2.15836 1.99812 2.12965 2.15166 2.00159 2.01955 2.13011 2.13236 2.07419 2.07165 2.05591 1.95339 1.95727 1.93627 1.89980 1.85585 1.85591 1.95826 1.92967 1.93379 1.90335 1.86399 1.87158 1.19949 2.50395 1.33428 1.92990 1.93988 1.95845 1.87496 1.86604 1.89108 1.47796 0.20658 2.40979 -1.90784 -2.36459 -0.16138 1.80417 3.11746 -0.04143 -0.46133 2.66296 -0.23816 -0.56227 -2.86173 3.09735 -0.20465 -2.44809 1.91079 -3.13197 0.03666 -2.63905 0.54563 -0.31251 2.87217 1.64635 -1.45215 -3.09149 0.03566 0.01622 -3.13982 3.08821 -0.02276 0.21415 -0.01583 -3.12680 -2.88989 -0.00136 3.13797 -3.13885 0.00048 -0.01046 -3.13586 3.13483 0.00942 0.00964 3.11971 2.53763 -3.13398 -0.02391 -0.60600 -0.92951 2.24750 -1.36547 2.86015 0.28860 -0.64148 0.90160 -2.43626 -0.11727 3.07526 3.00817 -0.08248 0.11952 -3.07308 -2.99684 0.09374 -2.83527 -0.69431 1.37812 0.73777 2.87874 -1.33202 0.64362 2.77262 -1.43802 -2.92555 -0.79655 1.27599 1.38678 -2.81559 -0.69494 -1.32787 0.75294 2.87359 -0.37481 -0.68502 1.78614 1.47593 -2.48477 -2.79498 0.82429 2.93768 -1.33527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000898 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.973017e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 5 6 6 9 11 11 12 13 13 15 15 17 20 20 20 21 21 21 25 25 25 29 29 29 3 13 27 3 15 4 19 9 11 6 7 9 8 11 10 12 31 27 14 17 16 17 18 21 25 29 22 23 24 26 27 28 30 31 32 1.5043 1.2695 2.6184 1.5097 1.269 1.6093 2.3107 1.3376 1.3352 1.3618 1.085 1.3765 1.0852 1.3772 1.018 1.035 3.4868 2.6341 1.1043 1.5039 1.1042 1.5034 1.21 1.4977 1.4968 1.4957 1.1022 1.1024 1.1093 1.1018 1.1014 1.1092 1.1095 1.101 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 13 3 1 1 1 2 2 4 3 3 9 6 6 7 5 5 8 4 4 5 4 4 4 6 6 12 11 1 1 14 2 2 16 13 13 15 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 1 1 12 20 20 20 30 30 31 11 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 11 11 11 12 13 13 13 15 15 15 17 17 17 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 27 27 27 29 29 29 29 29 29 31 13 27 27 15 2 4 19 4 19 19 9 11 11 7 9 9 8 11 11 5 10 10 6 12 31 12 31 31 27 14 17 17 16 17 17 15 18 18 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 12 25 25 30 31 32 31 32 32 29 117.702 130.7889 105.1033 117.9983 120.2211 111.7636 106.6297 106.7233 106.5119 103.6549 123.0952 130.8823 105.9874 131.0067 105.984 123.0088 130.9261 106.6032 122.4706 110.8867 119.8307 129.2763 110.53 123.5258 92.2728 125.9186 152.6923 33.7386 131.2778 121.8443 123.6656 114.4835 122.0204 123.2804 114.6829 115.7117 122.0457 122.1755 118.8474 118.6991 117.7899 111.92 112.1434 110.9411 108.85 106.332 106.3361 112.2014 110.5605 110.7972 109.0531 106.8003 107.2333 68.7307 143.4858 76.4703 110.5742 111.1489 112.2123 107.421 106.9183 108.3522 84.6978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 13 13 27 27 27 3 3 27 27 3 3 13 13 15 15 15 3 3 1 1 2 2 19 19 3 3 11 11 3 3 3 9 9 9 7 7 9 9 6 6 7 7 5 5 5 8 8 8 4 6 31 4 6 12 11 11 1 1 14 14 2 2 16 16 25 25 25 29 29 29 21 21 21 29 29 29 21 21 21 25 25 25 20 20 26 26 28 28 20 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 12 12 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 29 29 3 3 3 3 3 3 13 13 13 13 27 27 27 27 3 3 3 15 15 4 4 4 4 4 4 9 9 9 9 11 11 11 11 11 11 6 6 6 6 9 9 9 9 11 11 11 11 11 11 12 12 12 31 31 31 27 27 17 17 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 27 27 27 27 27 27 31 31 2 4 19 2 4 19 14 17 14 17 12 25 12 25 1 4 19 16 17 9 11 9 11 9 11 5 10 5 10 6 12 31 6 12 31 8 11 8 11 4 10 4 10 4 12 31 4 12 31 27 27 27 29 29 29 1 25 15 18 15 18 13 18 13 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 1 12 1 12 1 12 11 11 11.8403 138.0772 -109.3082 -135.4837 -9.2467 103.3678 178.6152 -2.3772 -26.4334 152.5742 -13.6467 -32.2578 -163.9699 177.419 -11.7283 -140.2687 109.4781 -179.4443 2.1018 -151.2041 31.2648 -17.901 164.5679 94.333 -83.1981 -177.131 2.039 0.9276 -179.9025 176.9429 -1.3137 12.2713 -0.9057 -179.1623 -165.5773 -0.0761 179.797 -179.8461 0.027 -0.5979 -179.6677 179.6091 0.5393 0.5516 178.757 145.3983 -179.562 -1.3567 -34.7153 -53.2529 128.7633 -78.2504 163.8826 16.5405 -36.7611 51.6586 -139.6047 -6.7173 176.2024 172.3563 -4.7239 6.8476 -176.0763 -171.7098 5.3663 -162.4451 -39.7781 78.9644 42.271 164.938 -76.3195 36.8552 158.8372 -82.4163 -167.6372 -45.6552 73.0912 79.4795 -161.3055 -39.7971 -76.0651 43.1499 164.6583 -21.4294 -39.2414 102.3849 84.573 -142.3193 -160.1313 47.2241 168.3085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0242202928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.84866999999997 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3.979522 3.561632 4.799823 5.188256 2.546373 3.517906 0.000000 3.974200 2.077411 3.423370 4.487442 5.956607 6.539855 6.535976 7.591936 4.632871 4.021839 5.740029 6.210672 3.518838 4.382540 1.104216 0.000000 2.447490 2.442233 2.804163 4.174285 6.153800 6.271741 6.998465 7.210524 4.912545 4.736789 5.147321 5.254005 1.503940 2.204071 1.503426 2.205922 0.000000 3.528718 3.525850 4.011766 5.370535 7.301176 7.434789 8.111856 8.357545 6.062937 5.823293 6.318058 6.381280 2.378487 2.605066 2.379490 2.610713 1.210036 0.000000 3.097084 3.098655 2.310718 3.112072 4.859481 4.836273 5.723131 5.683132 3.873220 3.980727 3.833674 3.956606 3.924960 4.784961 3.930493 4.796154 4.337699 5.392593 0.000000 3.774979 5.867298 4.409317 3.989690 5.128235 3.925013 6.129591 3.911727 5.118208 6.005932 3.026501 1.996272 4.777836 4.897264 6.519449 7.602808 6.170865 7.147518 4.995532 0.000000 5.135423 6.958399 5.536195 4.763844 5.298766 3.958917 6.157782 3.543277 5.655806 6.632570 3.545999 2.689763 6.197226 6.361890 7.739610 8.797955 7.536800 8.552518 5.986999 1.497688 0.000000 5.449567 7.007158 5.595499 4.724658 5.056923 3.763818 5.853413 3.306989 5.498550 6.469605 3.518505 2.826075 6.614167 6.914676 7.916387 8.962126 7.877873 8.960362 5.712958 2.165703 1.102159 0.000000 5.459741 7.114542 5.798107 4.822349 5.018405 3.663546 5.786926 3.071793 5.554414 6.558191 3.526774 2.843957 6.486030 6.673190 7.896277 8.907773 7.757586 8.769090 6.568060 2.168672 1.102440 1.793121 0.000000 5.933926 7.933976 6.482275 5.826088 6.402441 5.057103 7.242933 4.575521 6.757022 7.726751 4.639082 3.741216 6.914335 6.937158 8.651522 9.726175 8.322619 9.276382 6.815126 2.159008 1.109335 1.770031 1.770303 0.000000 3.564361 5.852015 4.537772 4.298930 5.573300 4.473032 6.575674 4.543684 5.446306 6.265180 3.518447 2.606576 4.270703 4.161388 6.264340 7.308287 5.689008 6.524316 5.654389 1.496829 2.578137 3.499218 2.765730 3.019550 0.000000 4.113460 6.123622 4.932902 4.425559 5.339638 4.232781 6.255748 4.180543 5.394715 6.247368 3.540329 2.802244 4.788600 4.735550 6.556593 7.541049 6.087530 6.918624 6.312063 2.168103 2.750844 3.720653 2.480421 3.251754 1.101758 0.000000 2.618423 5.011869 3.776963 3.852651 5.456393 4.555089 6.495421 4.873377 5.069729 5.767093 3.406922 2.634137 3.193743 3.073559 5.292484 6.329260 4.618819 5.427091 5.087870 2.147424 3.478478 4.250948 3.696950 4.024107 1.101363 1.794188 0.000000 4.319091 6.761862 5.454319 5.365953 6.677973 5.552334 7.674811 5.546326 6.542124 7.341944 4.611666 3.666973 4.842596 4.495375 7.059752 8.097963 6.304242 7.010876 6.432036 2.156342 3.044049 4.044376 3.320393 3.088572 1.109195 1.775001 1.779652 0.000000 3.582522 5.715357 4.210486 4.196651 5.675473 4.638277 6.711246 4.813593 5.420730 6.188941 3.558132 2.625805 4.574772 4.710928 6.346458 7.448864 5.957006 6.916872 4.167104 1.495749 2.575235 2.772140 3.503745 2.996110 2.562309 3.499035 2.751053 2.953961 0.000000 4.371160 6.652748 5.169507 5.283608 6.772967 5.698373 7.802613 5.786336 6.524255 7.277677 4.648288 3.684660 5.192458 5.125203 7.176234 8.276441 6.621881 7.473110 4.982245 2.152799 3.015234 3.303204 4.018634 3.030624 2.973958 3.981141 3.261642 2.948734 1.109471 0.000000 2.659509 4.887175 3.423318 3.782812 5.600206 4.752673 6.671471 5.154892 5.085455 5.728173 3.486775 2.688265 3.583106 3.755342 5.408085 6.507495 4.944806 5.882156 3.461004 2.153552 3.487023 3.714584 4.273483 4.006591 2.745241 3.729098 2.474649 3.208030 1.101000 1.781727 0.000000 4.096714 5.851151 4.367611 4.209185 5.477459 4.488290 6.454691 4.637510 5.304043 6.068655 3.566564 2.798206 5.199467 5.501150 6.638429 7.718604 6.459868 7.490522 3.862121 2.166831 2.762349 2.502673 3.739744 3.246473 3.493999 4.298170 3.710243 3.974410 1.101170 1.776108 1.785563 0.000000 C10H15BIN4O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.84866999999997 AuxInfo=1/0/N:5,6,13,15,17,4,3,19,9,11,1,2,18;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2,13.1;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HC3O1IC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:.4947,-1.4102,.0335;2.1155,.1767,-1.2639;.8487,-.038,-.4712;-.3493,.6099,-1.3284;-1.346,1.9294,-2.8324;-2.3171,1.2722,-2.1398;-1.4121,2.6541,-3.6372;-3.3986,1.3115,-2.221;-.1485,1.4925,-2.3131;.8002,1.7586,-2.5689;-1.6729,.4645,-1.2292;-2.1297,-.1536,-.536;1.3884,-2.3098,-.0265;1.2099,-3.3342,.3453;2.9666,-.7642,-1.2932;3.9191,-.6751,-1.8446;2.7535,-2.0907,-.6184;3.6065,-2.9487,-.6001;.9947,1.3317,1.384;-3.2162,-1.2706,.7118;-4.5698,-.6782,.4669;-4.6015,.3941,.7197;-4.8971,-.8076,-.5779;-5.3381,-1.1703,1.0978;-2.8728,-2.5778,.0686;-3.2978,-2.6679,-.9439;-1.7804,-2.7062,.0127;-3.2735,-3.4255,.6611;-2.4818,-.8928,1.9589;-2.8669,-1.4663,2.827;-1.4068,-1.1129,1.869;-2.5978,.1747,2.2031; 0.3486502 0.2417925 0.2240040 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 341 341 341 341 341 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 341 341 341 341 341 MxSgAt= 32 MxSgA2= 32. 1 0.7548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N B C C C H H N H N H C H C H C O I C C H H H C H H H C H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 13 17 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.00199 0.00002 -0.00001 0.00088 0.00000 0.00018 0.00000 0.00001 -0.00005 0.00001 -0.00042 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00006 -0.00001 0.00000 0.22571 -0.03952 0.00620 0.02482 0.00553 -0.03778 0.02436 0.01007 0.00271 -0.03933 0.00916 0.00301 0.02316 0.64185 0.00788 -0.01441 0.98814 0.00132 0.19902 0.01408 0.03127 -0.01603 0.03334 -0.13470 0.20039 -0.03520 0.04454 -0.00808 0.00530 0.07161 0.00322 0.00023 253.73879 -44.42652 27.73428 110.92846 24.70002 -42.46734 108.90714 45.02326 12.12652 -44.20882 40.96536 13.44576 103.50973 0.22903 0.00281 -0.00514 0.35259 0.00047 0.07101 0.00502 0.01116 -0.00572 0.01190 -0.04806 0.07150 -0.01256 0.01589 -0.00288 0.00189 0.02555 0.00115 0.00008 90.54031 -15.85249 9.89628 39.58203 8.81358 -15.15340 38.86078 16.06542 4.32704 -15.77481 14.61746 4.79778 36.93484 0.21410 0.00263 -0.00481 0.32961 0.00044 0.06638 0.00470 0.01043 -0.00535 0.01112 -0.04493 0.06684 -0.01174 0.01486 -0.00269 0.00177 0.02389 0.00107 0.00008 84.63815 -14.81909 9.25116 37.00175 8.23904 -14.16558 36.32751 15.01814 4.04497 -14.74648 13.66457 4.48502 34.52713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.003919 0.000806 0.001793 0.001020 0.000094 -0.000133 -0.000081 -0.000552 0.000521 0.000334 0.001217 0.001465 0.001592 0.001233 0.000755 0.000489 0.000899 0.000705 0.001638 -0.245223 0.012338 0.011561 0.010977 -0.000714 0.002304 -0.001943 0.013990 -0.002912 -0.010419 -0.007441 -0.005048 -0.006526 -0.002315 -0.000545 -0.000708 -0.001115 0.000805 0.000964 0.000541 0.001552 0.000134 0.000090 0.001233 -0.000025 -0.000748 -0.000633 -0.000353 -0.000243 -0.000407 -0.000122 -0.001400 -0.260122 -0.003934 -0.006730 -0.005656 0.008364 -0.009194 -0.007344 -0.008803 0.001376 0.015861 0.005646 0.011403 0.013855 -0.001604 -0.000261 -0.001084 0.000095 -0.000899 -0.000831 -0.000460 -0.001000 -0.000655 -0.000424 -0.002450 -0.001440 -0.000844 -0.000600 -0.000401 -0.000247 -0.000493 -0.000583 -0.000237 0.505345 -0.008404 -0.004832 -0.005321 -0.007650 0.006890 0.009287 -0.005188 0.001536 -0.005442 0.001795 -0.006354 -0.007329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.000192 0.000414 0.000810 0.001802 0.000857 0.001454 0.000591 0.001213 0.000960 0.000656 0.002467 0.003034 -0.000349 -0.000539 0.000107 0.000087 0.000028 0.000078 0.000918 -0.282415 0.010238 0.005876 0.006221 0.012366 -0.004113 -0.001160 -0.001472 -0.008260 -0.000553 -0.004835 0.009230 -0.005063 0.000473 0.000397 0.000254 -0.001587 0.000225 -0.000348 0.000026 -0.000415 -0.000005 0.000137 0.000398 -0.001706 -0.000310 -0.000568 0.000079 0.000065 -0.000112 -0.000259 0.002057 0.549782 0.002669 -0.008507 0.005969 0.001600 -0.009052 -0.009892 -0.008781 -0.006490 -0.000886 -0.003038 0.003076 0.000925 -0.000100 0.000190 0.000175 -0.000679 0.000108 -0.000469 0.000022 -0.000856 0.000204 0.000116 -0.000014 -0.001387 0.000090 0.000141 0.000016 0.000006 -0.000005 0.000099 0.000634 -0.534795 -0.000045 -0.003613 0.000378 0.000968 0.005157 -0.000465 0.000005 0.009521 0.005125 0.012405 0.004405 0.000991 -0.0424 0.986 0.1612 -0.0782 -0.1641 0.9833 0.996 0.0291 0.0841 -0.0023 -0.0016 0.004 -0.09 -0.063 0.153 -0.032 -0.022 0.055 -0.03 -0.021 0.051 1 N 14 -0.2004 0.9497 -0.2406 -0.3612 0.1567 0.9192 0.9107 0.2712 0.3116 -7.0E-4 -4.0E-4 0.0011 -0.026 -0.015 0.041 -0.009 -0.005 0.015 -0.009 -0.005 0.014 2 N 14 0.0388 -0.4245 0.9046 -0.2973 0.8594 0.4161 0.954 0.285 0.0929 -0.0012 -9.0E-4 0.0021 -0.198 -0.155 0.353 -0.071 -0.055 0.126 -0.066 -0.052 0.118 3 B 11 -0.5346 0.836 -0.1242 0.3697 0.3635 0.8551 0.76 0.4112 -0.5034 -0.0022 -9.0E-4 0.003 -0.291 -0.118 0.409 -0.104 -0.042 0.146 -0.097 -0.039 0.136 4 C 13 -0.2638 0.0695 0.9621 0.7867 -0.5616 0.2563 0.5581 0.8245 0.0934 -0.001 -4.0E-4 0.0014 -0.128 -0.06 0.188 -0.046 -0.021 0.067 -0.043 -0.02 0.063 5 C 13 0.8288 -0.551 0.0975 0.0296 0.2172 0.9757 0.5587 0.8058 -0.1963 -0.0011 -9.0E-4 0.0021 -0.153 -0.127 0.28 -0.055 -0.045 0.1 -0.051 -0.042 0.093 6 C 13 -0.3108 0.1617 0.9366 0.7978 -0.4913 0.3495 0.5167 0.8558 0.0237 -5.0E-4 -4.0E-4 9.0E-4 -0.248 -0.231 0.479 -0.089 -0.083 0.171 -0.083 -0.077 0.16 7 H 1 0.2259 0.1926 0.9549 0.8877 -0.4444 -0.1204 0.4012 0.8749 -0.2713 -0.0013 -0.0011 0.0024 -0.678 -0.589 1.267 -0.242 -0.21 0.452 -0.226 -0.196 0.423 8 H 1 0.4067 -0.5642 0.7185 -0.4933 0.5264 0.6926 0.7689 0.6361 0.0642 -8.0E-4 -5.0E-4 0.0013 -0.032 -0.019 0.051 -0.011 -0.007 0.018 -0.011 -0.006 0.017 9 N 14 -0.612 0.7722 -0.1708 -0.2117 0.0481 0.9762 0.762 0.6336 0.134 -5.0E-4 -4.0E-4 9.0E-4 -0.243 -0.239 0.482 -0.087 -0.085 0.172 -0.081 -0.08 0.161 10 H 1 -0.1866 0.1259 0.9743 -0.682 0.6972 -0.2207 0.7071 0.7057 0.0442 -0.0025 -0.0012 0.0037 -0.097 -0.045 0.143 -0.035 -0.016 0.051 -0.033 -0.015 0.048 11 N 14 -0.5521 0.812 0.1895 0.3864 0.0478 0.9211 0.7389 0.5817 -0.3401 -0.0024 -0.0022 0.0046 -1.287 -1.188 2.475 -0.459 -0.424 0.883 -0.429 -0.396 0.826 12 H 1 0.0568 -0.4041 0.9129 0.1835 0.9031 0.3884 0.9814 -0.1455 -0.1254 -9.0E-4 -8.0E-4 0.0017 -0.121 -0.105 0.226 -0.043 -0.037 0.081 -0.04 -0.035 0.075 13 C 13 0.3415 0.8472 0.407 0.1225 -0.4695 0.8744 0.9319 -0.2488 -0.2641 -8.0E-4 -8.0E-4 0.0015 -0.418 -0.403 0.821 -0.149 -0.144 0.293 -0.139 -0.134 0.274 14 H 1 -0.048 -0.1988 0.9789 -0.1071 0.9754 0.1928 0.9931 0.0955 0.0681 -4.0E-4 -4.0E-4 8.0E-4 -0.055 -0.049 0.103 -0.02 -0.017 0.037 -0.018 -0.016 0.034 15 C 13 -0.1448 0.7803 0.6084 0.0026 -0.6145 0.7889 0.9895 0.1159 0.0869 -3.0E-4 -3.0E-4 5.0E-4 -0.135 -0.134 0.27 -0.048 -0.048 0.096 -0.045 -0.045 0.09 16 H 1 0.0788 0.0308 0.9964 -0.024 0.9993 -0.0289 0.9966 0.0216 -0.0795 -5.0E-4 -4.0E-4 9.0E-4 -0.067 -0.055 0.122 -0.024 -0.019 0.044 -0.022 -0.018 0.041 17 C 13 0.1942 -0.2052 0.9592 -0.0256 0.9765 0.2141 0.9806 0.0662 -0.1844 -7.0E-4 -1.0E-4 8.0E-4 0.048 0.007 -0.055 0.017 0.003 -0.02 0.016 0.002 -0.018 18 O 17 -0.0341 0.9319 -0.3611 -0.576 0.2769 0.7691 0.8167 0.2342 0.5274 -0.0017 -0.0015 0.0032 -0.181 -0.167 0.347 -0.064 -0.059 0.124 -0.06 -0.056 0.116 19 I 127 0.8724 -0.0497 -0.4863 0.2412 0.909 0.3398 0.4252 -0.4138 0.805 -0.5356 -0.535 1.0706 -71.872 -71.79 143.662 -25.646 -25.616 51.262 -23.974 -23.947 47.92 20 C 13 -0.3756 0.644 0.6665 0.2268 -0.6334 0.7398 0.8986 0.429 0.0919 -0.01 -0.0075 0.0175 -1.335 -1.013 2.348 -0.476 -0.361 0.838 -0.445 -0.338 0.783 21 C 13 0.0776 0.7198 0.6899 -0.4679 0.6373 -0.6123 0.8803 0.2753 -0.3863 -0.0096 -0.0076 0.0171 -5.1 -4.041 9.141 -1.82 -1.442 3.262 -1.701 -1.348 3.049 22 H 1 -0.3978 0.6992 0.594 -0.0253 -0.6556 0.7547 0.9171 0.2851 0.2785 -0.0089 -0.0059 0.0147 -4.734 -3.121 7.856 -1.689 -1.114 2.803 -1.579 -1.041 2.62 23 H 1 0.7746 -0.5117 -0.3718 0.2685 -0.2663 0.9257 0.5727 0.8169 0.0689 -0.0097 -0.0075 0.0171 -5.15 -3.982 9.132 -1.838 -1.421 3.259 -1.718 -1.328 3.046 24 H 1 0.1671 0.9665 -0.1947 0.7866 -0.0116 0.6174 -0.5944 0.2563 0.7622 -0.0109 -0.0047 0.0157 -1.469 -0.636 2.105 -0.524 -0.227 0.751 -0.49 -0.212 0.702 25 C 13 0.6557 0.6547 0.376 -0.5625 0.7559 -0.335 -0.5035 0.0081 0.8639 -0.0088 -0.0063 0.015 -4.681 -3.348 8.029 -1.67 -1.195 2.865 -1.561 -1.117 2.678 26 H 1 0.2596 0.7898 0.5557 0.2559 -0.6111 0.749 0.9312 -0.0522 -0.3608 -0.0093 -0.0082 0.0175 -4.953 -4.371 9.324 -1.767 -1.56 3.327 -1.652 -1.458 3.11 27 H 1 0.6837 0.7008 -0.2035 0.5558 -0.3194 0.7675 -0.4729 0.6378 0.6079 -0.0094 -0.0071 0.0166 -5.04 -3.802 8.843 -1.799 -1.357 3.155 -1.681 -1.268 2.95 28 H 1 0.9826 -0.0153 0.1849 -0.1836 -0.2242 0.9571 -0.0268 0.9744 0.2231 -0.0106 -0.0065 0.017 -1.419 -0.869 2.288 -0.506 -0.31 0.816 -0.473 -0.29 0.763 29 C 13 0.6657 0.5866 -0.4612 0.7128 -0.3171 0.6256 -0.2206 0.7452 0.6292 -0.0096 -0.008 0.0176 -5.12 -4.245 9.365 -1.827 -1.515 3.342 -1.708 -1.416 3.124 30 H 1 0.8617 -0.2908 -0.4159 0.3036 -0.3613 0.8816 0.4066 0.8859 0.2231 -0.0096 -0.0071 0.0167 -5.148 -3.789 8.936 -1.837 -1.352 3.189 -1.717 -1.264 2.981 31 H 1 -1.20074828e+00 3.37975580e+00 -1.72014837e+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 30 31 32 7 7 5 6 6 6 1 1 7 1 7 1 6 1 6 1 6 8 53 6 6 1 1 1 6 1 1 1 6 1 1 1 -0.001887977 -0.007907622 0.004245130 -0.002804083 -0.007179807 0.004232052 0.027228027 0.024122434 0.008076801 -0.110074867 -0.024588081 -0.097670159 0.000541885 -0.001553793 -0.029873833 -0.021374285 0.021530042 -0.011286671 0.001598742 0.000697675 0.001439456 0.001873327 0.000439051 0.001548008 0.010937645 0.029755422 0.107845505 0.005930023 0.001006601 -0.015796223 0.099931914 -0.048766196 0.029697253 -0.010165974 0.014605067 -0.002420268 -0.002464062 0.004418148 0.001233791 -0.000614452 -0.001349263 -0.001437112 0.004186689 -0.000391638 -0.003665438 -0.002212406 -0.000273696 -0.000255721 0.007358021 0.006658659 0.002485595 -0.008260423 -0.006522934 -0.003804878 0.000864320 -0.004948659 0.005953507 -0.000360245 0.001538499 0.000663278 -0.000870401 -0.000292396 -0.000321764 0.000324572 0.000182868 0.000535999 0.001064642 0.000126655 -0.000730238 0.000141931 -0.000941259 -0.000188456 -0.000052133 -0.001026148 -0.000202348 -0.000602670 0.000399591 0.000993134 0.000196796 0.001583010 -0.000481700 0.000682084 -0.001342453 -0.000003466 -0.001123191 -0.000313227 0.001915331 0.001251735 -0.000803470 0.000545084 -0.001008570 0.001228498 -0.002846782 -0.000236615 -0.000091575 -0.000424866 0.110074867 0.023417867 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7548 0.7548 0.7548 0.7547 0.7547 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7547 0.7547 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7549 0.7549 0.7549 0.7549 0.7549 0.7551 0.7550 0.7551 0.7550 0.7550 0.7550 0.7550 0.7548 0.7548 0.7546 0.7545 0.7546 0.7546 0.7545 0.7545 0.7544 0.7544 0.7543 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 open 1 1 1 -1006.23465868916 -1006.23465948249 -0.000000793326 -1006.23465953223 -0.000000049737 -1006.23465953505 -0.000000002823 -1006.23465953639 -0.000000001346 -1006.23465953648 -0.000000000083 -1006.23465953651 -0.000000000033 -1006.23465953652 -0.000000000015 -1006.23465954 8 0.7543 8.146634985581e+02 -5.089459184308e+03 1.862289631015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620158 LenY= 1572502068 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. 0.7543 (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 30 31 32 N N B C C C H H N H N H C H C H C O I C C H H H C H H H C H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 13 17 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.00010 -0.00007 0.00014 0.00249 0.00191 0.00035 0.00011 0.00012 0.00464 0.00018 0.09574 -0.00192 0.00009 -0.00000 0.00001 -0.00000 -0.00003 0.00002 0.00000 0.19650 -0.03069 0.00550 0.00473 0.02471 -0.03009 0.00377 0.00673 0.02457 -0.02941 0.02495 0.00590 0.00460 0.03196 -0.02301 0.20428 2.80066 2.14967 0.39763 0.50962 0.51597 1.49802 0.82098 30.93390 -8.59059 0.10558 -0.00774 0.01032 -0.00550 -0.03287 -0.01172 0.00010 220.90538 -34.49891 24.58038 21.14576 110.46575 -33.82695 16.85444 30.09835 109.83669 -33.05960 111.53464 26.39271 20.58074 0.01140 -0.00821 0.07289 0.99935 0.76706 0.14188 0.18185 0.18411 0.53453 0.29295 11.03799 -3.06533 0.03768 -0.00276 0.00368 -0.00196 -0.01173 -0.00418 0.00004 78.82453 -12.31007 8.77089 7.54533 39.41692 -12.07030 6.01408 10.73984 39.19246 -11.79649 39.79833 9.41757 7.34372 0.01066 -0.00768 0.06814 0.93420 0.71705 0.13263 0.16999 0.17211 0.49969 0.27385 10.31844 -2.86551 0.03522 -0.00258 0.00344 -0.00183 -0.01096 -0.00391 0.00003 73.68610 -11.50760 8.19913 7.05347 36.84741 -11.28346 5.62204 10.03973 36.63757 -11.02749 37.20395 8.80366 6.86500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.005411 0.001293 0.003255 0.006995 -0.000693 -0.002644 -0.000608 -0.002063 0.000129 0.000523 -0.019494 -0.006169 0.002322 0.001675 0.000967 0.000590 0.001076 0.000401 0.001305 -0.108994 0.021159 0.003964 0.009372 0.012834 -0.010031 -0.008099 0.000896 -0.008080 -0.008291 -0.006222 0.007424 -0.006816 -0.002114 -0.000469 -0.001609 -0.003770 0.000229 0.000716 0.000185 0.000490 -0.000274 -0.000312 0.003732 -0.002131 -0.001078 -0.000486 -0.000554 -0.000347 -0.000594 -0.000560 -0.000264 0.015544 -0.009886 0.004135 -0.007648 -0.006507 0.019571 0.004422 0.005715 0.013476 -0.010614 -0.006478 -0.008277 0.000449 -0.003297 -0.000824 -0.001646 -0.003225 0.000464 0.001928 0.000424 0.001572 0.000145 -0.000211 0.015762 0.008300 -0.001244 -0.001189 -0.000413 -0.000243 -0.000482 0.000158 -0.001041 0.093450 -0.011273 -0.008099 -0.001724 -0.006327 -0.009540 0.003677 -0.006611 -0.005396 0.018905 0.012700 0.000852 0.006367 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.000142 0.000589 0.000990 0.003321 0.001341 -0.000524 0.000379 -0.000969 0.002492 0.000875 0.040850 0.035558 -0.000916 -0.001376 0.000093 0.000048 -0.000357 -0.000454 0.001540 0.442364 -0.005209 -0.012714 -0.002763 -0.001601 0.002403 0.002252 -0.012110 0.000415 0.003107 0.001959 0.000601 0.004082 -0.000720 -0.000679 -0.000891 -0.002810 -0.001303 0.000611 -0.000409 0.001091 -0.002595 -0.000931 -0.046366 -0.040198 -0.000399 -0.000162 -0.000422 -0.000316 -0.000411 -0.000301 0.000465 -0.474875 -0.002234 -0.001916 0.010886 -0.003529 -0.002614 0.000677 -0.004725 -0.001961 0.004074 0.003516 0.012493 0.003795 -0.000139 -0.000186 -0.000448 -0.003788 -0.002568 -0.006673 -0.001161 -0.004056 -0.003103 -0.000697 -0.051043 -0.042721 0.000093 0.000040 0.000009 -0.000022 0.000005 0.000022 0.000196 -0.546236 -0.001772 0.000391 -0.003068 -0.002284 0.004742 0.012047 0.004515 0.000565 -0.000908 -0.002201 -0.000417 0.011303 0.083 0.1182 0.9895 0.0073 0.9928 -0.1192 0.9965 -0.0172 -0.0815 -0.0034 -0.0021 0.0055 -0.13 -0.081 0.211 -0.046 -0.029 0.075 -0.043 -0.027 0.07 1 N 14 0.2735 0.0322 0.9613 -0.2754 0.9602 0.0462 0.9216 0.2774 -0.2715 -0.001 -6.0E-4 0.0017 -0.039 -0.025 0.064 -0.014 -0.009 0.023 -0.013 -0.008 0.021 2 N 14 -0.0125 0.7054 0.7087 0.2669 -0.6806 0.6823 0.9636 0.1977 -0.1798 -0.0021 -0.0015 0.0036 -0.355 -0.265 0.621 -0.127 -0.095 0.221 -0.119 -0.088 0.207 3 B 11 -0.0435 0.7479 0.6624 0.4382 -0.5815 0.6854 0.8978 0.3201 -0.3025 -0.0073 -0.0018 0.0091 -0.982 -0.242 1.224 -0.35 -0.087 0.437 -0.328 -0.081 0.408 4 C 13 -0.0802 0.7405 0.6672 0.9171 -0.2075 0.3405 -0.3906 -0.6392 0.6625 -0.0022 -0.0015 0.0037 -0.299 -0.199 0.498 -0.107 -0.071 0.178 -0.1 -0.066 0.166 5 C 13 -0.0094 0.738 0.6747 0.9972 0.0574 -0.0489 0.0748 -0.6724 0.7364 -0.0054 -0.0027 0.0081 -0.722 -0.363 1.085 -0.258 -0.129 0.387 -0.241 -0.121 0.362 6 C 13 -0.0613 0.7508 0.6577 0.9679 -0.1162 0.2228 -0.2437 -0.6503 0.7195 -9.0E-4 -7.0E-4 0.0016 -0.461 -0.399 0.86 -0.164 -0.142 0.307 -0.154 -0.133 0.287 7 H 1 0.0142 0.754 0.6567 0.9813 0.1154 -0.1537 0.1917 -0.6467 0.7383 -0.0031 -0.0023 0.0054 -1.633 -1.253 2.886 -0.583 -0.447 1.03 -0.545 -0.418 0.963 8 H 1 -0.0395 0.7454 0.6655 0.8284 -0.3479 0.4389 -0.5587 -0.5687 0.6037 -0.0032 -0.0023 0.0055 -0.122 -0.088 0.211 -0.044 -0.032 0.075 -0.041 -0.029 0.07 9 N 14 -0.0207 0.7448 0.6669 0.6948 -0.4689 0.5453 0.7189 0.4747 -0.5078 -0.001 -8.0E-4 0.0018 -0.513 -0.426 0.938 -0.183 -0.152 0.335 -0.171 -0.142 0.313 10 H 1 0.8791 -0.3001 0.3702 -0.0186 0.7546 0.6559 -0.4762 -0.5835 0.6578 -0.053 -0.0416 0.0946 -2.043 -1.606 3.649 -0.729 -0.573 1.302 -0.681 -0.536 1.217 11 N 14 0.0716 0.7165 0.6939 0.8449 -0.4133 0.3396 -0.5301 -0.562 0.6349 -0.04 -0.0397 0.0797 -21.318 -21.192 42.51 -7.607 -7.562 15.169 -7.111 -7.069 14.18 12 H 1 0.2637 0.9204 0.2887 0.0276 -0.3064 0.9515 0.9642 -0.2429 -0.1062 -0.0013 -0.0013 0.0026 -0.176 -0.173 0.348 -0.063 -0.062 0.124 -0.059 -0.058 0.116 13 C 13 0.2506 0.4243 0.8701 0.3603 0.7933 -0.4907 0.8985 -0.4365 -0.0459 -0.0012 -0.0011 0.0024 -0.649 -0.606 1.255 -0.232 -0.216 0.448 -0.216 -0.202 0.419 14 H 1 -0.1946 0.8243 -0.5317 0.1943 0.5637 0.8028 0.9614 0.0529 -0.2699 -6.0E-4 -5.0E-4 0.0011 -0.078 -0.068 0.146 -0.028 -0.024 0.052 -0.026 -0.023 0.049 15 C 13 0.1969 0.6925 0.694 -0.2558 0.7196 -0.6455 0.9465 0.0504 -0.3189 -4.0E-4 -3.0E-4 7.0E-4 -0.19 -0.183 0.373 -0.068 -0.065 0.133 -0.063 -0.061 0.124 16 H 1 0.2769 0.8318 0.4811 0.1001 -0.5229 0.8465 0.9557 -0.1863 -0.2281 -7.0E-4 -5.0E-4 0.0012 -0.095 -0.072 0.167 -0.034 -0.026 0.06 -0.032 -0.024 0.056 17 C 13 0.3887 0.9151 0.1071 0.3835 -0.2664 0.8843 0.8378 -0.3026 -0.4545 -7.0E-4 0.0 7.0E-4 0.054 -0.002 -0.053 0.019 -0.001 -0.019 0.018 -0.001 -0.018 18 O 17 -0.5152 0.7095 0.4808 0.1432 -0.4818 0.8645 0.845 0.5142 0.1466 -0.0012 -0.0011 0.0023 -0.134 -0.115 0.25 -0.048 -0.041 0.089 -0.045 -0.038 0.083 19 I 127 0.8309 -0.5254 0.1833 0.2233 0.6166 0.755 -0.5097 -0.5864 0.6296 -0.4935 -0.4931 0.9866 -66.219 -66.169 132.388 -23.629 -23.611 47.239 -22.088 -22.072 44.16 20 C 13 0.1457 0.6362 0.7577 0.0825 0.7554 -0.6501 0.9859 -0.1573 -0.0576 -0.0132 -0.0089 0.0221 -1.77 -1.198 2.968 -0.632 -0.428 1.059 -0.59 -0.4 0.99 21 C 13 0.5788 0.5201 0.6281 -0.4095 -0.4806 0.7754 -0.7052 0.706 0.0652 -0.0095 -0.0073 0.0169 -5.09 -3.91 9.001 -1.816 -1.395 3.212 -1.698 -1.304 3.002 22 H 1 -0.2874 0.6829 0.6716 0.4645 0.7126 -0.5257 0.8376 -0.1609 0.522 -0.0095 -0.0072 0.0167 -5.07 -3.834 8.904 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1.38437 1.39361 1.46883 1.47545 1.47985 1.50614 1.55975 1.56277 1.56748 1.57726 1.59065 1.59995 1.60877 1.61574 1.62712 1.64668 1.65867 1.66120 1.66312 1.68191 1.71228 1.72808 1.77095 1.79329 1.80241 1.81296 1.81495 1.81968 1.83083 1.85351 1.85779 1.86384 1.87589 1.87785 1.88614 1.88992 1.91201 1.91773 1.93308 1.93691 1.95159 1.97379 1.97739 1.98137 1.99126 1.99663 2.00753 2.01390 2.02215 2.04555 2.06447 2.09368 2.10048 2.12907 2.17577 2.18712 2.20635 2.22114 2.23951 2.25271 2.25877 2.27246 2.27833 2.30739 2.32635 2.34698 2.40403 2.41665 2.42996 2.44648 2.45071 2.46139 2.46350 2.49762 2.51910 2.52641 2.53672 2.56954 2.57596 2.59639 2.61091 2.61732 2.61764 2.63035 2.71168 2.72170 2.72675 2.73950 2.75348 2.77905 2.79268 2.79834 2.80278 2.81748 2.82492 2.88619 2.89832 2.92735 2.94289 2.96678 2.97644 2.98814 2.99001 2.99943 3.00296 3.01256 3.03372 3.10784 3.13573 3.14918 3.18270 3.19006 3.23056 3.24590 3.25227 3.42415 3.47979 3.55656 3.62422 3.69392 3.73590 18.89203 18.93377 19.16472 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0.47283 0.49191 0.50030 0.50863 0.51423 0.52162 0.52994 0.53740 0.54414 0.54889 0.55128 0.57542 0.58270 0.59168 0.60216 0.60520 0.61280 0.61968 0.62394 0.64518 0.64972 0.65722 0.67194 0.67656 0.69010 0.69461 0.70467 0.71234 0.71674 0.72643 0.72869 0.74021 0.74340 0.74755 0.75106 0.75290 0.75642 0.75819 0.77265 0.77618 0.78186 0.78726 0.79336 0.80275 0.80396 0.81064 0.82266 0.83069 0.83948 0.85269 0.86162 0.87015 0.88043 0.89117 0.91222 0.92637 0.93400 0.94667 0.99495 1.01397 1.02063 1.04114 1.07287 1.08196 1.09011 1.09674 1.10774 1.12094 1.13968 1.15535 1.16875 1.17904 1.20830 1.22488 1.22637 1.23215 1.23862 1.25424 1.26064 1.27326 1.28650 1.31399 1.32499 1.33590 1.35449 1.35821 1.36574 1.38443 1.39388 1.46900 1.47568 1.47995 1.50640 1.56414 1.56663 1.56911 1.58022 1.59292 1.60140 1.61181 1.61926 1.63144 1.65935 1.66090 1.66562 1.67179 1.68378 1.71261 1.72926 1.77264 1.79403 1.80283 1.81885 1.82441 1.83270 1.84015 1.85661 1.86040 1.86508 1.87713 1.87865 1.88863 1.90296 1.91808 1.91915 1.93329 1.93857 1.95241 1.97488 1.97905 1.98190 1.99345 1.99733 2.01272 2.01409 2.02329 2.04566 2.06538 2.09393 2.10098 2.13015 2.17596 2.18754 2.22098 2.22940 2.24195 2.25754 2.27297 2.27972 2.28957 2.30777 2.32707 2.34716 2.40416 2.41702 2.43086 2.44871 2.45331 2.46310 2.46608 2.49784 2.51990 2.52781 2.53748 2.56965 2.57635 2.59657 2.61775 2.62369 2.62879 2.64097 2.71310 2.72284 2.72884 2.74107 2.75355 2.77940 2.79353 2.80264 2.80595 2.81753 2.82548 2.88648 2.89875 2.92751 2.94322 2.96718 2.98185 2.98983 2.99736 3.00071 3.00363 3.01579 3.03572 3.10909 3.13918 3.15214 3.18350 3.19061 3.23062 3.24597 3.25234 3.42489 3.47988 3.55658 3.62532 3.69506 3.73592 18.89203 18.93377 19.16472 56.71012 2-A. -2.72770965e+00 8.10635436e-01 -2.00277900e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9331 2.0604 -5.0906 8.8446 -120.8862 -124.9589 -110.9585 5.1452 2.3314 -12.5111 -1.9516 -6.0244 7.9760 5.1452 2.3314 -12.5111 -30.6893 87.2533 24.4433 -25.3859 56.2449 12.5560 6.3812 49.5149 4.7745 4.7076 -3855.3380 -1922.6176 -1462.1280 189.6291 97.5174 148.4157 6.0312 75.8896 -18.4667 -1086.0429 -849.1057 -484.6989 -28.1453 51.3766 -12.1648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1006.2346595 0.754338 0. 0.750015 6.32E-9 4.493E-6 -2.9859301,6.5640738,-3.5781437,-5.2636623,-3.6169643,-7.7222899 C01 [X(C10H15B1I1N4O1)] -2.1358183 -1.9497613 1.9352944 0.000007471 0.000006843 -0.000003756 0.000005455 0.000000394 0.000003250 -0.000011631 -0.000010941 -0.000005509 0.000005250 0.000001950 -0.000004375 0.000001259 0.000008718 -0.000003185 -0.000005833 0.000003592 -0.000002487 -0.000002452 0.000000316 0.000002363 0.000000792 0.000000077 0.000004777 -0.000004745 -0.000007090 0.000006864 0.000001301 0.000004317 -0.000000856 0.000003610 -0.000012998 0.000012412 -0.000006098 -0.000001814 -0.000008279 -0.000003677 0.000001510 0.000000825 0.000000722 -0.000000471 -0.000001305 0.000000100 -0.000000576 -0.000005604 -0.000000824 -0.000001715 0.000002114 0.000000376 -0.000001127 0.000001401 0.000000753 -0.000000911 -0.000003041 0.000000654 0.000000926 0.000003526 0.000014862 -0.000000201 0.000004030 -0.000002987 0.000002143 0.000002105 0.000000618 0.000000740 0.000000716 -0.000000222 0.000001839 -0.000000154 0.000000231 0.000001546 -0.000000115 -0.000004554 -0.000005309 0.000008714 0.000000624 0.000001690 -0.000001530 0.000002599 0.000004317 -0.000009511 0.000000416 0.000003039 0.000002074 0.000001079 0.000001185 -0.000005036 -0.000004501 -0.000002412 -0.000002073 0.000000095 0.000001309 0.000003184 -0.000000742 -0.000000888 -0.000001540 329.84866999999997 AuxInfo=1/0/N:5,6,13,15,17,4,3,19,9,11,1,2,18;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2,13.1;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HC3O1IC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:.6586,.9475,.4286;2.4187,-.9659,.1661;1.0085,-.4522,.0028;.0372,-1.5422,.6797;-.6262,-3.5292,1.4596;-1.6847,-2.6752,1.5285;-.5357,-4.5746,1.7359;-2.7011,-2.8294,1.8762;.4179,-2.7976,.9407;1.3714,-3.0903,.7371;-1.2432,-1.4618,1.0494;-1.8134,-.6035,.9526;1.6139,1.7369,.7039;1.436,2.7854,1.0016;3.3287,-.1285,.4509;4.3834,-.43,.5764;3.0626,1.3339,.6768;3.9536,2.1272,.8789;.5116,-.6022,-2.2489;-3.0922,.9263,.8546;-4.3754,.1993,1.1155;-4.5748,-.5704,.3522;-4.3898,-.2741,2.111;-5.2383,.896,1.0888;-2.4656,1.7073,1.9672;-2.5859,1.211,2.9434;-1.3928,1.8639,1.7733;-2.933,2.7091,2.057;-2.7669,1.3281,-.5489;-3.3206,2.2477,-.8295;-1.693,1.5426,-.662;-3.0442,.5519,-1.2791; Gaussian 16 GINC-BERON08 GRUFOR coments ES64L-G16RevC.02 90 C1[X(C10H15BIN4O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.84866999999997 AuxInfo=1/0/N:5,6,13,15,17,4,3,19,9,11,1,2,18;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2,13.1;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HC3O1IC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:.6586,.9475,.4286;2.4187,-.9659,.1661;1.0086,-.4522,.0028;.0372,-1.5422,.6797;-.6262,-3.5292,1.4596;-1.6847,-2.6752,1.5285;-.5357,-4.5746,1.7359;-2.7011,-2.8294,1.8762;.4179,-2.7976,.9407;1.3714,-3.0903,.7371;-1.2432,-1.4618,1.0494;-1.8134,-.6035,.9526;1.6139,1.7369,.7039;1.436,2.7854,1.0016;3.3287,-.1285,.4509;4.3834,-.43,.5764;3.0626,1.3339,.6768;3.9536,2.1272,.8789;.5116,-.6022,-2.2489;-3.0922,.9263,.8546;-4.3754,.1993,1.1155;-4.5748,-.5704,.3522;-4.3898,-.2741,2.111;-5.2383,.896,1.0888;-2.4656,1.7073,1.9672;-2.5859,1.211,2.9434;-1.3928,1.8639,1.7733;-2.933,2.7091,2.057;-2.7669,1.3281,-.5489;-3.3206,2.2477,-.8295;-1.693,1.5426,-.662;-3.0442,.5519,-1.2791; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 12 16 127 12 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 0 0 5 0 0 1 1 1 0 1 1 1 0 1 1 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "19_p_tBuI.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 5 6 6 9 11 11 12 13 13 15 15 17 20 20 20 21 21 21 25 25 25 29 29 29 3 13 27 3 15 4 19 9 11 6 7 9 8 11 10 12 31 27 14 17 16 17 18 21 25 29 22 23 24 26 27 28 30 31 32 1.5043 1.2695 2.6184 1.5097 1.269 1.6093 2.3107 1.3376 1.3352 1.3618 1.085 1.3765 1.0852 1.3772 1.018 1.035 3.4868 2.6341 1.1043 1.5039 1.1042 1.5034 1.21 1.4977 1.4968 1.4957 1.1022 1.1024 1.1093 1.1018 1.1014 1.1092 1.1095 1.101 1.1012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 13 3 1 1 1 2 2 4 3 3 9 6 6 7 5 5 8 4 4 5 4 4 4 6 6 12 11 1 1 14 2 2 16 13 13 15 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 1 1 12 20 20 20 30 30 31 11 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 11 11 11 12 13 13 13 15 15 15 17 17 17 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 27 27 27 29 29 29 29 29 29 31 13 27 27 15 2 4 19 4 19 19 9 11 11 7 9 9 8 11 11 5 10 10 6 12 31 12 31 31 27 14 17 17 16 17 17 15 18 18 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 12 25 25 30 31 32 31 32 32 29 117.702 130.7889 105.1033 117.9983 120.2211 111.7636 106.6297 106.7233 106.5119 103.6549 123.0952 130.8823 105.9874 131.0067 105.984 123.0088 130.9261 106.6032 122.4706 110.8867 119.8307 129.2763 110.53 123.5258 92.2728 125.9186 152.6923 33.7386 131.2778 121.8443 123.6656 114.4835 122.0204 123.2804 114.6829 115.7117 122.0457 122.1755 118.8474 118.6991 117.7899 111.92 112.1434 110.9411 108.85 106.332 106.3361 112.2014 110.5605 110.7972 109.0531 106.8003 107.2333 68.7307 143.4858 76.4703 110.5742 111.1489 112.2123 107.421 106.9183 108.3522 84.6978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 13 27 27 27 3 3 27 27 3 3 13 13 15 15 15 3 3 1 1 2 2 19 19 3 3 11 11 3 3 3 9 9 9 7 7 9 9 6 6 7 7 5 5 5 8 8 8 4 6 31 4 6 12 11 11 1 1 14 14 2 2 16 16 25 25 25 29 29 29 21 21 21 29 29 29 21 21 21 25 25 25 20 20 26 26 28 28 20 30 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 12 12 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 29 29 29 3 3 3 3 3 3 13 13 13 13 27 27 27 27 3 3 3 15 15 4 4 4 4 4 4 9 9 9 9 11 11 11 11 11 11 6 6 6 6 9 9 9 9 11 11 11 11 11 11 12 12 12 31 31 31 27 27 17 17 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 27 27 27 27 27 27 31 31 31 2 4 19 2 4 19 14 17 14 17 12 25 12 25 1 4 19 16 17 9 11 9 11 9 11 5 10 5 10 6 12 31 6 12 31 8 11 8 11 4 10 4 10 4 12 31 4 12 31 27 27 27 29 29 29 1 25 15 18 15 18 13 18 13 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 1 12 1 12 1 12 11 11 11 11.8403 138.0772 -109.3082 -135.4837 -9.2467 103.3678 178.6152 -2.3772 -26.4334 152.5742 -13.6467 -32.2578 -163.9699 177.419 -11.7283 -140.2687 109.4781 -179.4443 2.1018 -151.2041 31.2648 -17.901 164.5679 94.333 -83.1981 -177.131 2.039 0.9276 -179.9025 176.9429 -1.3137 12.2713 -0.9057 -179.1623 -165.5773 -0.0761 179.797 -179.8461 0.027 -0.5979 -179.6677 179.6091 0.5393 0.5516 178.757 145.3983 -179.562 -1.3567 -34.7153 -53.2529 128.7633 -78.2504 163.8826 16.5405 -36.7611 51.6586 -139.6047 -6.7173 176.2024 172.3563 -4.7239 6.8476 -176.0763 -171.7098 5.3663 -162.4451 -39.7781 78.9644 42.271 164.938 -76.3195 36.8552 158.8372 -82.4163 -167.6372 -45.6552 73.0912 79.4795 -161.3055 -39.7971 -76.0651 43.1499 164.6583 -21.4294 -39.2414 102.3849 84.573 -142.3193 -160.1313 47.2241 168.3085 -76.5135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00083 0.00105 0.00169 0.00200 0.00259 0.00325 0.00350 0.00435 0.00525 0.00675 0.00779 0.00866 0.00948 0.01065 0.01200 0.01530 0.01665 0.01816 0.02209 0.02487 0.02871 0.03234 0.03484 0.03914 0.03944 0.04306 0.04369 0.04793 0.05305 0.05464 0.05688 0.05776 0.06052 0.06833 0.07227 0.07294 0.08074 0.08581 0.08813 0.09497 0.09748 0.09953 0.10242 0.10539 0.10730 0.11873 0.12686 0.12904 0.13325 0.13524 0.13906 0.15304 0.17136 0.18035 0.19329 0.20453 0.21322 0.22137 0.23076 0.24245 0.25747 0.27559 0.28385 0.29701 0.29766 0.31493 0.32074 0.32435 0.32620 0.33380 0.33463 0.33842 0.33967 0.34115 0.34222 0.34339 0.34502 0.34906 0.35859 0.38453 0.38591 0.42079 0.45706 0.46629 0.48763 0.59899 0.66678 0.77469 0.90743 Angle between quadratic step and forces= 74.97 degrees. 1 2 0.00046917 0.00000047 0.00000033 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.84273 2.39900 4.94810 2.85296 2.39808 3.04113 4.36662 2.52764 2.52319 2.57351 2.05039 2.60113 2.05082 2.60252 1.92371 1.95588 6.58905 4.97780 2.08685 2.84203 2.08667 2.84106 2.28664 2.83022 2.82860 2.82656 2.08278 2.08331 2.09634 2.08202 2.08127 2.09608 2.09660 2.08059 2.08091 2.05429 2.28270 1.83440 2.05946 2.09825 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2.77337 -1.43721 -2.92482 -0.79586 1.27674 1.38594 -2.81640 -0.69572 -1.32867 0.75218 2.87286 -0.37639 -0.68538 1.78453 1.47554 -2.48637 -2.79536 0.82458 2.93797 -1.33500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.002818 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.794747e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 343 A 325 A 325 572 343 71 70 1406.2974928557 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0260976569 0.000000 2.613130 0.000000 1.504306 1.509722 0.000000 2.578371 2.503465 1.609299 0.000000 4.770206 4.185074 3.776615 2.235291 0.000000 4.452520 4.649282 3.810942 2.229177 1.361845 0.000000 5.799033 4.920830 4.730987 3.261720 1.085022 2.229570 0.000000 5.258172 5.710490 4.787748 3.253782 2.229066 1.085247 2.784709 0.000000 3.787666 2.821028 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5.882156 3.461004 2.153552 3.487023 3.714584 4.273483 4.006591 2.745241 3.729098 2.474649 3.208030 1.101000 1.781727 0.000000 4.096714 5.851151 4.367611 4.209185 5.477459 4.488290 6.454691 4.637510 5.304043 6.068655 3.566564 2.798206 5.199467 5.501150 6.638429 7.718604 6.459868 7.490522 3.862121 2.166831 2.762349 2.502673 3.739744 3.246473 3.493999 4.298170 3.710243 3.974410 1.101170 1.776108 1.785563 0.000000 C10H15BIN4O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.84866999999997 AuxInfo=1/0/N:5,6,13,15,17,4,3,19,9,11,1,2,18;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2,13.1;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HC3O1IC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:.4947,-1.4102,.0335;2.1155,.1767,-1.2639;.8487,-.038,-.4712;-.3493,.6099,-1.3284;-1.346,1.9294,-2.8324;-2.3171,1.2722,-2.1398;-1.4121,2.6541,-3.6372;-3.3986,1.3115,-2.221;-.1485,1.4925,-2.3131;.8002,1.7586,-2.5689;-1.6729,.4645,-1.2292;-2.1297,-.1536,-.536;1.3884,-2.3098,-.0265;1.2099,-3.3342,.3453;2.9666,-.7642,-1.2932;3.9191,-.6751,-1.8446;2.7535,-2.0907,-.6184;3.6065,-2.9487,-.6001;.9947,1.3317,1.384;-3.2162,-1.2706,.7118;-4.5698,-.6782,.4669;-4.6015,.3941,.7197;-4.8971,-.8076,-.5779;-5.3381,-1.1703,1.0978;-2.8728,-2.5778,.0686;-3.2978,-2.6679,-.9439;-1.7804,-2.7062,.0127;-3.2735,-3.4255,.6611;-2.4818,-.8928,1.9589;-2.8669,-1.4663,2.827;-1.4068,-1.1129,1.869;-2.5978,.1747,2.2031; 0.3486502 0.2417925 0.2240040 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 341 341 341 341 341 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1006.23465953651 -1006.23465954 1 0.7543 8.146634982117e+02 -5.089459190005e+03 1.862289637058e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620158 LenY= 1572502068 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. 0.7543 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 9635 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.62D-14 1.01D-09 XBig12= 1.74D+02 4.01D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.62D-14 1.01D-09 XBig12= 2.26D+01 5.22D-01. 96 vectors produced by pass 2 Test12= 3.62D-14 1.01D-09 XBig12= 9.78D-01 1.35D-01. 96 vectors produced by pass 3 Test12= 3.62D-14 1.01D-09 XBig12= 1.54D-02 1.34D-02. 96 vectors produced by pass 4 Test12= 3.62D-14 1.01D-09 XBig12= 1.76D-04 1.23D-03. 96 vectors produced by pass 5 Test12= 3.62D-14 1.01D-09 XBig12= 1.48D-06 1.12D-04. 96 vectors produced by pass 6 Test12= 3.62D-14 1.01D-09 XBig12= 1.21D-08 9.27D-06. 61 vectors produced by pass 7 Test12= 3.62D-14 1.01D-09 XBig12= 1.10D-10 1.05D-06. 12 vectors produced by pass 8 Test12= 3.62D-14 1.01D-09 XBig12= 1.03D-12 9.01D-08. 3 vectors produced by pass 9 Test12= 3.62D-14 1.01D-09 XBig12= 1.09D-14 1.13D-08. 1 vectors produced by pass 10 Test12= 3.62D-14 1.01D-09 XBig12= 1.68D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.09D-15 Solved reduced A of dimension 749 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.759 -23.860 178.181 -4.049 0.049 160.402 202.638 -27.837 204.829 -5.503 3.574 180.517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N B C C C H H N H N H C H C H C O I C C H H H C H H H C H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 13 17 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.00010 -0.00007 0.00014 0.00249 0.00191 0.00035 0.00011 0.00012 0.00464 0.00018 0.09574 -0.00192 0.00009 -0.00000 0.00001 -0.00000 -0.00003 0.00002 0.00000 0.19650 -0.03069 0.00550 0.00473 0.02471 -0.03009 0.00377 0.00673 0.02457 -0.02941 0.02495 0.00590 0.00460 0.03196 -0.02302 0.20429 2.80063 2.14967 0.39761 0.50962 0.51598 1.49802 0.82098 30.93391 -8.59060 0.10558 -0.00774 0.01033 -0.00550 -0.03287 -0.01172 0.00010 220.90534 -34.49886 24.58040 21.14570 110.46574 -33.82690 16.85437 30.09834 109.83670 -33.05962 111.53459 26.39275 20.58078 0.01140 -0.00821 0.07290 0.99934 0.76706 0.14188 0.18184 0.18411 0.53453 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-0.152 0.335 -0.171 -0.142 0.313 10 H 1 0.8791 -0.3001 0.3702 -0.0186 0.7546 0.6559 -0.4762 -0.5835 0.6578 -0.053 -0.0416 0.0946 -2.043 -1.606 3.649 -0.729 -0.573 1.302 -0.681 -0.536 1.217 11 N 14 0.0716 0.7165 0.6939 0.8449 -0.4133 0.3396 -0.5301 -0.562 0.6349 -0.04 -0.0397 0.0797 -21.318 -21.192 42.511 -7.607 -7.562 15.169 -7.111 -7.069 14.18 12 H 1 0.2637 0.9203 0.2889 0.0275 -0.3066 0.9514 0.9642 -0.2429 -0.1062 -0.0013 -0.0013 0.0026 -0.176 -0.173 0.348 -0.063 -0.062 0.124 -0.059 -0.058 0.116 13 C 13 0.2506 0.4243 0.8701 0.3603 0.7934 -0.4907 0.8985 -0.4365 -0.0459 -0.0012 -0.0011 0.0024 -0.649 -0.606 1.255 -0.232 -0.216 0.448 -0.216 -0.202 0.419 14 H 1 -0.1946 0.8243 -0.5316 0.1943 0.5636 0.8028 0.9614 0.0529 -0.2699 -6.0E-4 -5.0E-4 0.0011 -0.078 -0.068 0.146 -0.028 -0.024 0.052 -0.026 -0.023 0.049 15 C 13 0.1969 0.6925 0.694 -0.2558 0.7196 -0.6455 0.9465 0.0504 -0.3189 -4.0E-4 -3.0E-4 7.0E-4 -0.19 -0.183 0.373 -0.068 -0.065 0.133 -0.063 -0.061 0.124 16 H 1 0.2769 0.8318 0.4811 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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) 0 2-A -1006.2346595 0.754338 0. 0.750015 3.483E-9 4.494E-6 0.2524815 0.2716285 -1005.963031 -1005.9620869 -1006.0336697 -2.9859382,6.5640746,-3.5781364,-5.2636802,-3.6169689,-7.7222889 C01 [X(C10H15B1I1N4O1)] -2.1358188 -1.9497627 1.9352945 -0.7093552 -0.0631018 0.048216 0.1305339 -0.6965054 0.0379404 0.1490364 -0.068968 -0.4854542 -0.7875252 0.0829 0.105429 -0.0585138 -0.6220166 0.0188549 -0.0025454 0.1029871 -0.4648693 0.9551934 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0.000001308 0.000003186 -0.000000751 -0.000000901 -0.000001551 329.84866999999997 AuxInfo=1/0/N:5,6,13,15,17,4,3,19,9,11,1,2,18;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2,13.1;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HC3O1IC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:.6586,.9475,.4286;2.4187,-.9659,.1661;1.0085,-.4522,.0028;.0372,-1.5422,.6797;-.6262,-3.5292,1.4596;-1.6847,-2.6752,1.5285;-.5357,-4.5746,1.7359;-2.7011,-2.8294,1.8762;.4179,-2.7976,.9407;1.3714,-3.0903,.7371;-1.2432,-1.4618,1.0494;-1.8134,-.6035,.9526;1.6139,1.7369,.7039;1.436,2.7854,1.0016;3.3287,-.1285,.4509;4.3834,-.43,.5764;3.0626,1.3339,.6768;3.9536,2.1272,.8789;.5116,-.6022,-2.2489;-3.0922,.9263,.8546;-4.3754,.1993,1.1155;-4.5748,-.5704,.3522;-4.3898,-.2741,2.111;-5.2383,.896,1.0888;-2.4656,1.7073,1.9672;-2.5859,1.211,2.9434;-1.3928,1.8639,1.7733;-2.933,2.7091,2.057;-2.7669,1.3281,-.5489;-3.3206,2.2477,-.8295;-1.693,1.5426,-.662;-3.0442,.5519,-1.2791; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C10H15BIN4O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.84866999999997 AuxInfo=1/0/N:5,6,13,15,17,4,3,19,9,11,1,2,18;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2,13.1;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HC3O1IC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:.6586,.9475,.4286;2.4187,-.9659,.1661;1.0086,-.4522,.0028;.0372,-1.5422,.6797;-.6262,-3.5292,1.4596;-1.6847,-2.6752,1.5285;-.5357,-4.5746,1.7359;-2.7011,-2.8294,1.8762;.4179,-2.7976,.9407;1.3714,-3.0903,.7371;-1.2432,-1.4618,1.0494;-1.8134,-.6035,.9526;1.6139,1.7369,.7039;1.436,2.7854,1.0016;3.3287,-.1285,.4509;4.3834,-.43,.5764;3.0626,1.3339,.6768;3.9536,2.1272,.8789;.5116,-.6022,-2.2489;-3.0922,.9263,.8546;-4.3754,.1993,1.1155;-4.5748,-.5704,.3522;-4.3898,-.2741,2.111;-5.2383,.896,1.0888;-2.4656,1.7073,1.9672;-2.5859,1.211,2.9434;-1.3928,1.8639,1.7733;-2.933,2.7091,2.057;-2.7669,1.3281,-.5489;-3.3206,2.2477,-.8295;-1.693,1.5426,-.662;-3.0442,.5519,-1.2791; chk=19_p_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 12 16 127 12 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 0 0 5 0 0 1 1 1 0 1 1 1 0 1 1 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "19_p_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 860 A 756 A 756 1180 860 71 70 1406.2974928557 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0260976569 0.000000 2.613130 0.000000 1.504306 1.509722 0.000000 2.578371 2.503465 1.609299 0.000000 4.770206 4.185074 3.776615 2.235291 0.000000 4.452520 4.649282 3.810942 2.229177 1.361845 0.000000 5.799033 4.920830 4.730987 3.261720 1.085022 2.229570 0.000000 5.258172 5.710490 4.787748 3.253782 2.229066 1.085247 2.784709 0.000000 3.787666 2.821028 2.594158 1.337570 1.376460 2.186696 2.167747 3.256486 0.000000 4.111904 2.436365 2.762398 2.044512 2.169109 3.184131 2.614843 4.236902 1.017982 0.000000 3.131671 3.799493 2.680561 1.335216 2.196160 1.377194 3.265124 2.163151 2.134406 3.096145 0.000000 2.964930 4.319815 2.981335 2.092985 3.197904 2.154132 4.244503 2.568248 3.129427 4.046492 1.035007 0.000000 1.269495 2.870953 2.376993 3.638581 5.772458 5.570246 6.746889 6.391022 4.695592 4.833451 4.302875 4.157615 0.000000 2.076166 3.966858 3.414965 4.559416 6.658554 6.311444 7.654755 7.028983 5.675387 5.881994 5.021900 4.695263 1.104313 0.000000 2.878825 1.269010 2.385042 3.589489 5.312550 5.725456 6.029244 6.759049 3.979522 3.561632 4.799823 5.188256 2.546373 3.517906 0.000000 3.974200 2.077411 3.423370 4.487442 5.956607 6.539855 6.535976 7.591936 4.632871 4.021839 5.740029 6.210672 3.518838 4.382540 1.104216 0.000000 2.447490 2.442233 2.804163 4.174285 6.153800 6.271741 6.998465 7.210524 4.912545 4.736789 5.147321 5.254005 1.503940 2.204071 1.503426 2.205922 0.000000 3.528718 3.525850 4.011766 5.370535 7.301176 7.434789 8.111856 8.357545 6.062937 5.823293 6.318058 6.381280 2.378487 2.605066 2.379490 2.610713 1.210036 0.000000 3.097084 3.098655 2.310718 3.112072 4.859481 4.836273 5.723131 5.683132 3.873220 3.980727 3.833674 3.956606 3.924960 4.784961 3.930493 4.796154 4.337699 5.392593 0.000000 3.774979 5.867298 4.409317 3.989690 5.128235 3.925013 6.129591 3.911727 5.118208 6.005932 3.026501 1.996272 4.777836 4.897264 6.519449 7.602808 6.170865 7.147518 4.995532 0.000000 5.135423 6.958399 5.536195 4.763844 5.298766 3.958917 6.157782 3.543277 5.655806 6.632570 3.545999 2.689763 6.197226 6.361890 7.739610 8.797955 7.536800 8.552518 5.986999 1.497688 0.000000 5.449567 7.007158 5.595499 4.724658 5.056923 3.763818 5.853413 3.306989 5.498550 6.469605 3.518505 2.826075 6.614167 6.914676 7.916387 8.962126 7.877873 8.960362 5.712958 2.165703 1.102159 0.000000 5.459741 7.114542 5.798107 4.822349 5.018405 3.663546 5.786926 3.071793 5.554414 6.558191 3.526774 2.843957 6.486030 6.673190 7.896277 8.907773 7.757586 8.769090 6.568060 2.168672 1.102440 1.793121 0.000000 5.933926 7.933976 6.482275 5.826088 6.402441 5.057103 7.242933 4.575521 6.757022 7.726751 4.639082 3.741216 6.914335 6.937158 8.651522 9.726175 8.322619 9.276382 6.815126 2.159008 1.109335 1.770031 1.770303 0.000000 3.564361 5.852015 4.537772 4.298930 5.573300 4.473032 6.575674 4.543684 5.446306 6.265180 3.518447 2.606576 4.270703 4.161388 6.264340 7.308287 5.689008 6.524316 5.654389 1.496829 2.578137 3.499218 2.765730 3.019550 0.000000 4.113460 6.123622 4.932902 4.425559 5.339638 4.232781 6.255748 4.180543 5.394715 6.247368 3.540329 2.802244 4.788600 4.735550 6.556593 7.541049 6.087530 6.918624 6.312063 2.168103 2.750844 3.720653 2.480421 3.251754 1.101758 0.000000 2.618423 5.011869 3.776963 3.852651 5.456393 4.555089 6.495421 4.873377 5.069729 5.767093 3.406922 2.634137 3.193743 3.073559 5.292484 6.329260 4.618819 5.427091 5.087870 2.147424 3.478478 4.250948 3.696950 4.024107 1.101363 1.794188 0.000000 4.319091 6.761862 5.454319 5.365953 6.677973 5.552334 7.674811 5.546326 6.542124 7.341944 4.611666 3.666973 4.842596 4.495375 7.059752 8.097963 6.304242 7.010876 6.432036 2.156342 3.044049 4.044376 3.320393 3.088572 1.109195 1.775001 1.779652 0.000000 3.582522 5.715357 4.210486 4.196651 5.675473 4.638277 6.711246 4.813593 5.420730 6.188941 3.558132 2.625805 4.574772 4.710928 6.346458 7.448864 5.957006 6.916872 4.167104 1.495749 2.575235 2.772140 3.503745 2.996110 2.562309 3.499035 2.751053 2.953961 0.000000 4.371160 6.652748 5.169507 5.283608 6.772967 5.698373 7.802613 5.786336 6.524255 7.277677 4.648288 3.684660 5.192458 5.125203 7.176234 8.276441 6.621881 7.473110 4.982245 2.152799 3.015234 3.303204 4.018634 3.030624 2.973958 3.981141 3.261642 2.948734 1.109471 0.000000 2.659509 4.887175 3.423318 3.782812 5.600206 4.752673 6.671471 5.154892 5.085455 5.728173 3.486775 2.688265 3.583106 3.755342 5.408085 6.507495 4.944806 5.882156 3.461004 2.153552 3.487023 3.714584 4.273483 4.006591 2.745241 3.729098 2.474649 3.208030 1.101000 1.781727 0.000000 4.096714 5.851151 4.367611 4.209185 5.477459 4.488290 6.454691 4.637510 5.304043 6.068655 3.566564 2.798206 5.199467 5.501150 6.638429 7.718604 6.459868 7.490522 3.862121 2.166831 2.762349 2.502673 3.739744 3.246473 3.493999 4.298170 3.710243 3.974410 1.101170 1.776108 1.785563 0.000000 C10H15BIN4O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.84866999999997 AuxInfo=1/0/N:5,6,13,15,17,4,3,19,9,11,1,2,18;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2,12.2,13.1;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HC3O1IC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:.4947,-1.4102,.0335;2.1155,.1767,-1.2639;.8487,-.038,-.4712;-.3493,.6099,-1.3284;-1.346,1.9294,-2.8324;-2.3171,1.2722,-2.1398;-1.4121,2.6541,-3.6372;-3.3986,1.3115,-2.221;-.1485,1.4925,-2.3131;.8002,1.7586,-2.5689;-1.6729,.4645,-1.2292;-2.1297,-.1536,-.536;1.3884,-2.3098,-.0265;1.2099,-3.3342,.3453;2.9666,-.7642,-1.2932;3.9191,-.6751,-1.8446;2.7535,-2.0907,-.6184;3.6065,-2.9487,-.6001;.9947,1.3317,1.384;-3.2162,-1.2706,.7118;-4.5698,-.6782,.4669;-4.6015,.3941,.7197;-4.8971,-.8076,-.5779;-5.3381,-1.1703,1.0978;-2.8728,-2.5778,.0686;-3.2978,-2.6679,-.9439;-1.7804,-2.7062,.0127;-3.2735,-3.4255,.6611;-2.4818,-.8928,1.9589;-2.8669,-1.4663,2.827;-1.4068,-1.1129,1.869;-2.5978,.1747,2.2031; 0.3486502 0.2417925 0.2240040 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1006.64906285945 -1006.73846991574 -0.089407056289 -1007.01524003135 -0.276770115609 -1007.01593075318 -0.000690721832 -1007.01598115500 -0.000050401815 -1007.01600494094 -0.000023785940 -1007.01600602006 -0.000001079120 -1007.01600621942 -0.000000199359 -1007.01600623606 -0.000000016644 -1007.01600623920 -0.000000003133 -1007.01600623982 -0.000000000625 -1007.01600623999 -0.000000000172 -1007.01600624003 -0.000000000034 -1007.01600624 13 0.7546 8.190368406738e+02 -5.095185525095e+03 1.862861282982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571366388 LenY= 1570625928 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. 0.7546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N B C C C H H N H N H C H C H C O I C C H H H C H H H C H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 13 17 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00003 -0.00006 0.00004 0.00255 0.00164 0.00043 0.00014 0.00010 0.00393 0.00021 0.07816 -0.00227 0.00006 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.08350 -0.02091 0.00587 0.00505 0.02666 -0.02022 0.00404 0.00729 0.02656 -0.01954 0.02701 0.00638 0.00495 -0.00837 -0.01852 0.06126 2.86873 1.84548 0.48524 0.62027 0.44506 1.26916 0.96072 25.25469 -10.16676 0.06747 -0.01132 0.00096 -0.00506 -0.02531 -0.00299 0.00043 93.87402 -23.50165 26.25391 22.56903 119.16524 -22.72597 18.06228 32.58332 118.70985 -21.96384 120.73188 28.52424 22.13035 -0.00299 -0.00661 0.02186 1.02364 0.65851 0.17314 0.22133 0.15881 0.45287 0.34281 9.01150 -3.62775 0.02407 -0.00404 0.00034 -0.00181 -0.00903 -0.00107 0.00015 33.49658 -8.38597 9.36805 8.05319 42.52112 -8.10919 6.44507 11.62654 42.35862 -7.83725 43.08014 10.17816 7.89666 -0.00279 -0.00618 0.02043 0.95691 0.61559 0.16186 0.20690 0.14846 0.42335 0.32046 8.42406 -3.39126 0.02250 -0.00378 0.00032 -0.00169 -0.00844 -0.00100 0.00014 31.31300 -7.83931 8.75736 7.52822 39.74924 -7.58057 6.02493 10.86862 39.59734 -7.32635 40.27182 9.51466 7.38189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.005332 0.001307 0.003254 0.007489 -0.000613 -0.002700 -0.000596 -0.002047 0.000080 0.000535 -0.020953 -0.006239 0.002321 0.001666 0.000974 0.000591 0.001069 0.000408 0.001306 -0.115032 0.022194 0.003538 0.009110 0.012420 -0.010545 -0.007838 0.001065 -0.007804 -0.008995 -0.006135 0.007672 -0.006569 -0.002042 -0.000487 -0.001612 -0.004024 0.000206 0.000730 0.000176 0.000477 -0.000259 -0.000319 0.003834 -0.002243 -0.001073 -0.000484 -0.000557 -0.000347 -0.000592 -0.000541 -0.000279 0.016372 -0.010437 0.004252 -0.007340 -0.006345 0.020837 0.004059 0.005261 0.013056 -0.011295 -0.006205 -0.008015 0.000514 -0.003290 -0.000821 -0.001642 -0.003465 0.000407 0.001971 0.000419 0.001570 0.000180 -0.000216 0.017119 0.008482 -0.001248 -0.001183 -0.000417 -0.000244 -0.000476 0.000134 -0.001027 0.098660 -0.011757 -0.007791 -0.001770 -0.006074 -0.010293 0.003779 -0.006326 -0.005252 0.020290 0.012340 0.000343 0.006055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.000133 0.000595 0.001001 0.003381 0.001415 -0.000642 0.000376 -0.000999 0.002558 0.000865 0.044194 0.037025 -0.000914 -0.001373 0.000089 0.000046 -0.000360 -0.000454 0.001540 0.463767 -0.005160 -0.013046 -0.002797 -0.001624 0.002640 0.002268 -0.012497 0.000343 0.003070 0.001535 0.000523 0.004091 -0.000649 -0.000675 -0.000899 -0.002789 -0.001347 0.000742 -0.000402 0.001121 -0.002658 -0.000920 -0.050255 -0.041804 -0.000390 -0.000155 -0.000420 -0.000315 -0.000405 -0.000308 0.000467 -0.498007 -0.002639 -0.001734 0.011310 -0.003235 -0.002645 0.000692 -0.004625 -0.001467 0.004147 0.003424 0.012759 0.003755 -0.000133 -0.000188 -0.000431 -0.003892 -0.002622 -0.006999 -0.001167 -0.004087 -0.003266 -0.000708 -0.055284 -0.044293 0.000081 0.000038 0.000001 -0.000022 0.000006 0.000017 0.000197 -0.573411 -0.001684 0.000530 -0.002988 -0.001778 0.004622 0.012373 0.004625 0.000655 -0.001361 -0.002023 -0.000308 0.011716 0.0757 0.1084 0.9912 0.0083 0.994 -0.1093 0.9971 -0.0165 -0.0743 -0.0034 -0.002 0.0054 -0.129 -0.078 0.208 -0.046 -0.028 0.074 -0.043 -0.026 0.069 1 N 14 0.2694 0.0393 0.9622 -0.2766 0.9602 0.0382 0.9225 0.2764 -0.2696 -0.001 -7.0E-4 0.0017 -0.039 -0.026 0.065 -0.014 -0.009 0.023 -0.013 -0.009 0.022 2 N 14 -0.0153 0.7118 0.7022 0.2681 -0.6737 0.6887 0.9633 0.1988 -0.1806 -0.0021 -0.0016 0.0036 -0.353 -0.269 0.621 -0.126 -0.096 0.222 -0.118 -0.09 0.207 3 B 11 -0.045 0.7481 0.6621 0.4193 -0.5874 0.6922 0.9067 0.3088 -0.2872 -0.0077 -0.0019 0.0095 -1.03 -0.248 1.278 -0.367 -0.089 0.456 -0.343 -0.083 0.426 4 C 13 -0.0863 0.7397 0.6674 0.9102 -0.2138 0.3546 -0.405 -0.638 0.6549 -0.0023 -0.0015 0.0038 -0.312 -0.197 0.509 -0.111 -0.07 0.182 -0.104 -0.066 0.17 5 C 13 -0.0097 0.7372 0.6756 0.9961 0.0662 -0.058 0.0875 -0.6725 0.7349 -0.0057 -0.0028 0.0085 -0.762 -0.374 1.136 -0.272 -0.133 0.405 -0.254 -0.125 0.379 6 C 13 -0.0698 0.7519 0.6556 0.9677 -0.1086 0.2275 -0.2423 -0.6503 0.72 -9.0E-4 -7.0E-4 0.0016 -0.468 -0.391 0.858 -0.167 -0.139 0.306 -0.156 -0.13 0.286 7 H 1 0.017 0.7544 0.6562 0.9804 0.1164 -0.1592 0.1965 -0.646 0.7376 -0.0031 -0.0023 0.0054 -1.654 -1.253 2.907 -0.59 -0.447 1.037 -0.552 -0.418 0.97 8 H 1 -0.0408 0.7454 0.6654 0.8336 -0.3418 0.434 -0.5509 -0.5724 0.6074 -0.0033 -0.0024 0.0057 -0.128 -0.091 0.219 -0.046 -0.032 0.078 -0.043 -0.03 0.073 9 N 14 -0.0166 0.742 0.6702 0.6938 -0.4741 0.5421 0.72 0.474 -0.5069 -0.001 -8.0E-4 0.0018 -0.522 -0.413 0.935 -0.186 -0.147 0.334 -0.174 -0.138 0.312 10 H 1 0.8789 -0.3006 0.3705 -0.018 0.7551 0.6554 -0.4767 -0.5826 0.6582 -0.0573 -0.0452 0.1025 -2.208 -1.743 3.951 -0.788 -0.622 1.41 -0.737 -0.581 1.318 11 N 14 0.0565 0.7233 0.6882 0.8452 -0.4015 0.3527 -0.5314 -0.5618 0.634 -0.0415 -0.0413 0.0828 -22.141 -22.021 44.162 -7.901 -7.858 15.758 -7.386 -7.345 14.731 12 H 1 0.2589 0.797 0.5457 -0.0503 -0.5531 0.8316 0.9646 -0.2427 -0.1031 -0.0013 -0.0013 0.0026 -0.176 -0.171 0.348 -0.063 -0.061 0.124 -0.059 -0.057 0.116 13 C 13 0.2572 0.4417 0.8595 0.3561 0.7835 -0.5092 0.8984 -0.437 -0.0443 -0.0012 -0.0011 0.0023 -0.645 -0.604 1.25 -0.23 -0.216 0.446 -0.215 -0.201 0.417 14 H 1 -0.1797 0.8578 -0.4815 0.2046 0.5113 0.8347 0.9622 0.0515 -0.2674 -6.0E-4 -5.0E-4 0.0011 -0.077 -0.07 0.147 -0.028 -0.025 0.052 -0.026 -0.023 0.049 15 C 13 0.1962 0.6949 0.6919 -0.2541 0.7175 -0.6486 0.9471 0.0486 -0.3173 -4.0E-4 -3.0E-4 7.0E-4 -0.19 -0.183 0.373 -0.068 -0.065 0.133 -0.063 -0.061 0.124 16 H 1 0.2763 0.8422 0.463 0.1038 -0.5051 0.8568 0.9554 -0.1887 -0.227 -7.0E-4 -5.0E-4 0.0012 -0.095 -0.071 0.166 -0.034 -0.025 0.059 -0.032 -0.024 0.055 17 C 13 0.3946 0.9107 0.1224 0.3645 -0.2774 0.8889 0.8434 -0.3062 -0.4414 -7.0E-4 0.0 7.0E-4 0.053 -0.0 -0.053 0.019 -0.0 -0.019 0.018 -0.0 -0.018 18 O 17 -0.5215 0.7359 0.4318 0.1121 -0.4426 0.8897 0.8459 0.5124 0.1483 -0.0013 -0.0011 0.0023 -0.135 -0.115 0.249 -0.048 -0.041 0.089 -0.045 -0.038 0.083 19 I 127 0.8086 -0.5766 0.1169 0.2947 0.5689 0.7678 -0.5092 -0.5864 0.6299 -0.5177 -0.5173 1.0351 -69.475 -69.419 138.895 -24.791 -24.771 49.561 -23.174 -23.156 46.33 20 C 13 0.1469 0.6319 0.761 0.0702 0.7608 -0.6452 0.9867 -0.1482 -0.0674 -0.0137 -0.0095 0.0231 -1.834 -1.273 3.106 -0.654 -0.454 1.108 -0.612 -0.425 1.036 21 C 13 0.6574 0.6017 0.4537 -0.2853 -0.3585 0.8889 -0.6975 0.7138 0.0639 -0.0096 -0.0074 0.017 -5.122 -3.974 9.096 -1.828 -1.418 3.246 -1.709 -1.326 3.034 22 H 1 -0.3747 0.5418 0.7524 0.4092 0.8248 -0.3902 0.832 -0.1616 0.5308 -0.0096 -0.0073 0.0169 -5.098 -3.903 9.0 -1.819 -1.393 3.212 -1.7 -1.302 3.002 23 H 1 0.1623 0.6889 0.7064 -0.0625 0.7217 -0.6894 0.9848 -0.0677 -0.1602 -0.0086 -0.0045 0.0131 -4.563 -2.404 6.967 -1.628 -0.858 2.486 -1.522 -0.802 2.324 24 H 1 0.6898 -0.1471 0.7089 0.7206 0.0452 -0.6919 0.0697 0.9881 0.1371 -0.0138 -0.0078 0.0217 -1.855 -1.052 2.907 -0.662 -0.375 1.037 -0.619 -0.351 0.97 25 C 13 0.6327 -0.5801 0.5131 0.7696 0.3972 -0.4999 0.0862 0.7111 0.6978 -0.0094 -0.0071 0.0165 -4.992 -3.797 8.79 -1.781 -1.355 3.136 -1.665 -1.267 2.932 26 H 1 0.7749 0.5538 0.3046 -0.0778 -0.3947 0.9155 -0.6272 0.7331 0.2628 -0.0097 -0.0079 0.0176 -5.167 -4.229 9.396 -1.844 -1.509 3.353 -1.723 -1.411 3.134 27 H 1 0.9083 -0.0272 0.4174 -0.418 -0.0256 0.9081 0.014 0.9993 0.0346 -0.0085 -0.0046 0.0131 -4.529 -2.452 6.981 -1.616 -0.875 2.491 -1.511 -0.818 2.329 28 H 1 -0.5988 0.794 0.1046 0.7895 0.6072 -0.0893 0.1344 -0.0291 0.9905 -0.0138 -0.0071 0.0209 -1.851 -0.953 2.804 -0.66 -0.34 1.0 -0.617 -0.318 0.935 29 C 13 0.722 -0.667 -0.184 0.6713 0.7397 -0.0471 0.1675 -0.0895 0.9818 -0.0084 -0.0047 0.0131 -4.495 -2.499 6.994 -1.604 -0.892 2.496 -1.5 -0.834 2.333 30 H 1 -0.5644 0.3574 0.7441 0.2081 0.9339 -0.2907 0.7988 0.0092 0.6015 -0.0095 -0.0078 0.0173 -5.059 -4.163 9.222 -1.805 -1.485 3.291 -1.688 -1.389 3.076 31 H 1 PT10547.300S 2024-09-25T17:36:05.000 -19.25000 -14.53375 -14.52941 -14.42387 -14.42295 -10.38374 -10.37467 -10.36704 -10.36574 -10.33249 -10.33213 -10.31313 -10.29638 -10.28463 -10.27687 -6.91304 -6.87399 -4.93007 -4.92263 -4.92236 -1.96473 -1.96251 -1.96226 -1.95584 -1.95584 -1.18805 -1.15500 -1.04930 -1.02638 -0.98224 -0.92170 -0.90841 -0.80408 -0.79439 -0.79321 -0.78529 -0.75913 -0.74552 -0.71610 -0.70297 -0.65560 -0.64356 -0.62005 -0.58987 -0.58564 -0.57409 -0.56584 -0.56328 -0.54370 -0.54110 -0.54022 -0.53775 -0.51755 -0.50289 -0.48681 -0.47740 -0.47233 -0.45922 -0.44375 -0.43939 -0.43754 -0.43564 -0.41312 -0.38834 -0.38603 -0.37235 -0.33396 -0.30564 -0.30553 -0.29142 -0.27755 -0.02790 0.03697 0.05047 0.06147 0.08444 0.10582 0.11642 0.12623 0.13693 0.13871 0.14678 0.15113 0.15761 0.16466 0.16902 0.17123 0.17601 0.18438 0.18496 0.19219 0.19305 0.20136 0.20422 0.21050 0.22003 0.22329 0.22557 0.22976 0.23261 0.24028 0.24509 0.25058 0.25582 0.25934 0.26374 0.27081 0.28125 0.29182 0.29984 0.30587 0.31237 0.31830 0.32705 0.33394 0.33832 0.34176 0.34658 0.35011 0.36177 0.36436 0.37469 0.38037 0.38681 0.38990 0.39484 0.39805 0.40081 0.40886 0.41552 0.42018 0.42500 0.43100 0.43419 0.43840 0.44657 0.44715 0.45402 0.46223 0.47079 0.47209 0.48134 0.48262 0.48848 0.49194 0.49447 0.50096 0.50664 0.50996 0.51555 0.51670 0.52156 0.52648 0.53741 0.53815 0.54292 0.54866 0.55353 0.56283 0.56424 0.56878 0.57375 0.58685 0.58899 0.59325 0.60019 0.60789 0.62012 0.62603 0.63866 0.64801 0.65323 0.65406 0.66361 0.67167 0.67586 0.67914 0.68715 0.68739 0.69486 0.69904 0.70377 0.71616 0.72377 0.72621 0.73386 0.74804 0.74993 0.75828 0.76501 0.76888 0.77192 0.77940 0.78436 0.79537 0.80982 0.82010 0.83088 0.83813 0.84822 0.85446 0.85576 0.86326 0.87382 0.87671 0.88810 0.89478 0.89770 0.90829 0.91292 0.91974 0.92134 0.93406 0.93949 0.96091 0.96326 0.96751 0.97487 0.98725 0.98982 1.00047 1.00470 1.00932 1.01168 1.02014 1.03298 1.03532 1.03974 1.04390 1.04815 1.05745 1.06095 1.07357 1.07791 1.08651 1.10060 1.10530 1.11372 1.11854 1.12209 1.12876 1.14004 1.15174 1.16051 1.16302 1.18122 1.18593 1.19498 1.19680 1.20532 1.21776 1.22695 1.23062 1.23912 1.24914 1.25003 1.25337 1.25768 1.26637 1.27815 1.28321 1.28859 1.29650 1.30636 1.31336 1.32840 1.33178 1.34124 1.34387 1.35714 1.36238 1.36606 1.37427 1.38335 1.38507 1.39996 1.40312 1.41137 1.41176 1.42088 1.42696 1.44225 1.44553 1.45197 1.46054 1.47259 1.47788 1.48839 1.49702 1.50372 1.51298 1.51880 1.52630 1.54064 1.54769 1.55293 1.55881 1.56485 1.56570 1.57284 1.58074 1.58590 1.59115 1.59613 1.60144 1.60233 1.60901 1.61873 1.62259 1.63580 1.64655 1.66037 1.66166 1.66930 1.67542 1.68170 1.68830 1.69395 1.69870 1.71432 1.72068 1.72513 1.73293 1.74211 1.75613 1.77414 1.77536 1.78548 1.79285 1.79599 1.80353 1.81649 1.81848 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3.18046 3.18697 3.19311 3.19612 3.20210 3.20999 3.21923 3.22034 3.22557 3.22678 3.24260 3.25507 3.27427 3.27853 3.28079 3.29511 3.30025 3.30825 3.32088 3.32740 3.33512 3.33603 3.34504 3.35454 3.36201 3.37274 3.38801 3.39144 3.39899 3.40501 3.41647 3.42527 3.43276 3.43994 3.44773 3.45186 3.46336 3.46791 3.47184 3.47957 3.48586 3.50299 3.51113 3.51744 3.52254 3.53083 3.53482 3.54348 3.54781 3.55326 3.55977 3.56616 3.58128 3.58523 3.59070 3.59756 3.60537 3.62197 3.63258 3.63603 3.64217 3.64638 3.65478 3.66065 3.66958 3.68105 3.68871 3.71261 3.71845 3.72294 3.73028 3.73994 3.74681 3.76834 3.77914 3.78265 3.79826 3.81395 3.82309 3.82976 3.83987 3.84701 3.85315 3.86406 3.88906 3.90263 3.91146 3.91227 3.92698 3.93296 3.94004 3.94267 3.95269 3.95526 3.96854 3.97519 3.98290 3.99100 4.00039 4.00761 4.00975 4.04425 4.04616 4.05867 4.06301 4.07763 4.08340 4.08796 4.09252 4.09357 4.10570 4.11689 4.12234 4.13348 4.13926 4.14682 4.15268 4.17973 4.19610 4.20347 4.20805 4.21797 4.23501 4.24339 4.24820 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON08 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1007.0160062 S2=0.754562 S2-1=0. 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