Gaussian 16 GINC-BERON07 GRUFOR coments ES64L-G16RevC.02 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 65 66 307 (5D, 7F) def2SVP 90 90 C1[X(C9H17BIN2O2)] C1[X(C9H17BIN2O2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 305.8239699999999 0 2 AuxInfo=1/0/N:3,4,25,26,1,24,2,5,31,32;12,16,20,10,11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,5.3;/rA:32nC3NC3C3NHHHHCICHHHCHHHCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;;s25;s25;s25;s26;s26;s24s25;s24s26;/rC:-2.1891,.8524,-.0092;-2.3158,1.6672,-1.0889;-2.5059,2.9797,-.7087;-2.5377,2.988,.6482;-2.3652,1.6805,1.0531;-2.1833,1.3309,-2.0334;-2.6101,3.79,-1.4228;-2.6749,3.8069,1.3467;-2.2816,1.3557,2.0071;3.3159,.1261,.0144;.828,-.0415,.0146;3.6315,1.1949,1.0348;4.7284,1.336,1.1013;3.1879,2.1643,.7619;3.2705,.9208,2.0375;3.7957,-1.2511,.4094;3.4674,-2.0186,-.3073;4.9032,-1.2679,.4352;3.4348,-1.5381,1.4084;3.6776,.5121,-1.401;4.7776,.6067,-1.4932;3.3469,-.2454,-2.1273;3.2359,1.4787,-1.6864;-1.8606,-.6601,.002;-1.9106,-2.9947,-.7177;-2.5775,-2.9245,.6622;-.8392,-3.2294,-.5932;-2.3425,-3.7826,-1.3564;-2.3524,-3.8046,1.2859;-3.6738,-2.9051,.5274;-2.0479,-1.5789,-1.3029;-2.1098,-1.5937,1.2931; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=83_tBuI_TS.log chk=83_tBuI_TS.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 14 12 12 14 1 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 11 12 12 1 1 1 1 16 16 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 0 2 0 0 2 1 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 3 0 0 1 1 1 1 0 0 -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 1 1 1 2 2 3 3 4 4 5 10 10 10 10 11 12 12 12 16 16 16 20 20 20 24 24 25 25 25 25 26 26 26 2 5 24 3 6 4 7 5 8 9 11 12 16 20 24 13 14 15 17 18 19 21 22 23 31 32 26 27 28 31 29 30 32 1.3585 1.3584 1.5478 1.3796 1.0114 1.3573 1.085 1.3796 1.085 1.0113 2.4935 1.511 1.5109 1.511 2.7589 1.108 1.1005 1.1003 1.1002 1.1079 1.1003 1.1079 1.1003 1.1005 1.6069 1.6127 1.5342 1.1038 1.1023 1.5382 1.102 1.1047 1.5453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 16 10 10 10 13 13 14 10 10 10 17 17 18 10 10 10 21 21 22 1 1 1 11 11 31 26 26 26 27 27 28 25 25 25 29 29 30 24 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 31 32 5 24 24 3 6 6 4 7 7 5 8 8 4 9 9 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 11 31 32 31 32 32 27 28 31 28 31 31 29 30 32 30 32 32 25 26 104.108 127.7096 128.1379 111.3756 122.0406 126.2836 106.5314 122.843 130.6232 106.5376 130.627 122.8332 111.3748 122.0863 126.2742 104.8251 104.8088 104.8382 113.6926 113.6955 113.6861 109.7208 111.8026 111.756 107.5625 107.5667 108.2518 111.7592 109.717 111.7733 107.6314 108.1607 107.624 109.7206 111.7468 111.7962 107.5958 107.57 108.2328 89.2991 121.8797 122.5981 104.212 106.0623 107.5242 109.2822 112.5517 105.1428 107.0782 108.9835 113.7304 112.5632 108.8155 105.969 106.6017 113.2576 109.5787 101.9438 102.6162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A60 A61 10 10 11 11 24 24 7 7 -1 -2 188.5488 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2837 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 5 5 24 24 2 2 24 24 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 12 12 16 16 16 20 20 20 11 11 11 16 16 16 20 20 20 11 11 11 12 12 12 20 20 20 11 11 11 12 12 12 16 16 16 1 11 32 1 11 31 27 27 27 28 28 28 31 31 31 26 27 28 25 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 2 2 2 2 5 5 5 5 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 31 31 31 32 32 32 26 26 26 26 26 26 26 26 26 31 31 31 32 32 32 3 6 3 6 4 9 4 9 11 31 32 11 31 32 4 7 4 7 5 8 5 8 1 9 1 9 1 31 32 1 31 32 1 31 32 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 25 25 26 26 26 29 30 32 29 30 32 29 30 32 24 24 24 24 24 24 2.6508 176.7269 -175.0644 -0.9883 -2.6285 -177.0632 175.0734 0.6387 87.6472 -18.7047 -163.6524 -89.5352 164.1129 19.1652 -1.7219 178.7932 -175.4913 5.0238 0.0341 -179.4327 179.464 -0.0028 1.6638 175.8141 -178.8177 -4.6674 45.689 169.3006 -79.1478 165.0254 -71.363 40.1887 -76.5803 47.0313 158.583 179.9565 -60.7926 60.7299 66.0731 -174.676 -53.1535 -66.1236 53.1273 174.6498 60.7086 -179.9845 -60.6778 174.6017 -66.0913 53.2154 -53.1971 66.1099 -174.5834 -179.8437 -60.5867 60.9002 66.2442 -174.4988 -53.0119 -65.9556 53.3014 174.7883 -167.7587 94.0397 -18.2494 143.0109 -117.2588 -6.2301 -50.1414 -168.0746 74.1678 68.6859 -49.2473 -167.0049 -166.9944 75.0724 -42.6852 36.4167 -80.64 159.988 28.9703 152.846 -88.2769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 323 A 307 A 536 323 1205.1607007223 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. saddle point Step number 131 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05192 0.00002 0.00080 0.00253 0.00314 0.00327 0.00480 0.00519 0.00672 0.00843 0.00968 0.01239 0.01241 0.01598 0.01909 0.01948 0.02829 0.03166 0.03496 0.03588 0.03741 0.04218 0.04301 0.04321 0.04371 0.04422 0.04446 0.04558 0.04560 0.04600 0.05142 0.05249 0.05288 0.05860 0.08103 0.09262 0.09381 0.09833 0.10035 0.10158 0.10262 0.10575 0.10769 0.11238 0.11336 0.11534 0.11949 0.11964 0.12370 0.13475 0.14004 0.14164 0.14188 0.14689 0.16257 0.16319 0.23175 0.23645 0.24323 0.24635 0.26670 0.26813 0.30565 0.30598 0.31512 0.32248 0.32714 0.32717 0.33312 0.33643 0.33680 0.34202 0.34348 0.34478 0.34523 0.34562 0.34599 0.34626 0.34745 0.35347 0.35521 0.38435 0.38590 0.39969 0.40772 0.45285 0.46844 0.48796 0.48835 0.57751 2.661284734e-11 0.00000000e+00 Linear search 1 2 0.00114103 0.00000055 0.00000031 0.00000001 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 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 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 2.57563 2.57587 2.90634 2.60851 1.91058 2.56399 2.05024 2.60815 2.05025 1.91071 4.86946 2.84934 2.84948 2.84933 5.67905 2.09566 2.07982 2.07965 2.07966 2.09559 2.07969 2.09566 2.07960 2.07980 2.60183 2.60233 2.92367 2.07983 2.08450 2.67784 2.08465 2.07895 2.67673 1.83123 2.22545 2.22557 1.92693 2.13524 2.20211 1.86643 2.13986 2.27673 1.86682 2.27649 2.13972 1.92677 2.13403 2.20171 1.81657 1.81755 1.81692 1.99396 1.99455 1.99417 1.91956 1.95032 1.95003 1.87630 1.87683 1.88777 1.94984 1.91962 1.94978 1.87676 1.88810 1.87674 1.91952 1.95002 1.95040 1.87695 1.87627 1.88764 1.39258 2.13873 2.13688 1.77769 1.77063 1.98175 1.95476 1.95947 1.83267 1.89116 1.91787 1.90703 1.94277 1.97031 1.82918 1.89741 1.90545 1.91724 1.86730 1.84872 3.42790 3.04336 0.10494 3.05059 -3.08059 -0.13494 -0.10516 -3.04198 3.08037 0.14356 1.61332 -0.09053 -2.97422 -1.58181 2.99752 0.11384 -0.06654 3.09245 -3.00293 0.15606 -0.00036 -3.12279 3.12197 -0.00046 0.06714 2.99416 -3.09177 -0.16475 1.02749 -3.11699 -1.10873 3.08096 -1.06351 0.94474 -1.14946 0.98925 2.99751 3.14130 -1.05947 1.05840 1.17078 -3.02999 -0.91211 -1.17185 0.91056 3.02844 1.05958 -3.14088 -1.05821 3.02951 -1.17094 0.91173 -0.91086 1.17187 -3.02865 3.14147 -1.05870 1.05906 1.17163 -3.02854 -0.91077 -1.17091 0.91211 3.02987 -3.03957 1.75384 -0.13501 -3.06798 -1.58288 0.31036 0.28420 -1.85531 2.34175 2.41650 0.27699 -1.80913 -1.79651 2.34717 0.26105 -0.08347 -2.18870 2.02170 -0.33483 1.74796 -2.45616 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 2.57562 2.57587 2.90635 2.60851 1.91058 2.56400 2.05024 2.60815 2.05025 1.91071 4.86946 2.84934 2.84948 2.84933 5.67894 2.09566 2.07982 2.07965 2.07966 2.09559 2.07969 2.09566 2.07960 2.07980 2.60181 2.60233 2.92368 2.07983 2.08450 2.67784 2.08465 2.07895 2.67672 1.83124 2.22546 2.22556 1.92693 2.13524 2.20210 1.86643 2.13986 2.27673 1.86682 2.27649 2.13972 1.92677 2.13403 2.20172 1.81657 1.81756 1.81692 1.99397 1.99453 1.99417 1.91956 1.95032 1.95003 1.87629 1.87683 1.88777 1.94984 1.91962 1.94978 1.87675 1.88810 1.87674 1.91952 1.95002 1.95040 1.87695 1.87627 1.88764 1.39257 2.13875 2.13685 1.77774 1.77065 1.98175 1.95476 1.95947 1.83267 1.89117 1.91788 1.90701 1.94277 1.97030 1.82918 1.89742 1.90545 1.91723 1.86729 1.84872 3.42788 3.04332 0.10494 3.05056 -3.08054 -0.13491 -0.10516 -3.04201 3.08032 0.14347 1.61326 -0.09064 -2.97426 -1.58179 2.99749 0.11387 -0.06654 3.09245 -3.00290 0.15609 -0.00036 -3.12278 3.12197 -0.00045 0.06713 2.99419 -3.09178 -0.16472 1.02604 -3.11841 -1.11014 3.07959 -1.06486 0.94341 -1.15088 0.98786 2.99613 3.14137 -1.05940 1.05847 1.17084 -3.02993 -0.91205 -1.17179 0.91063 3.02850 1.05959 -3.14087 -1.05820 3.02953 -1.17093 0.91174 -0.91086 1.17187 -3.02865 3.14143 -1.05874 1.05902 1.17161 -3.02856 -0.91080 -1.17093 0.91209 3.02985 -3.03952 1.75388 -0.13502 -3.06802 -1.58293 0.31038 0.28422 -1.85530 2.34178 2.41654 0.27702 -1.80909 -1.79650 2.34717 0.26106 -0.08347 -2.18872 2.02168 -0.33485 1.74794 -2.45617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.004459 0.001141 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.924522e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 4 4 5 10 10 10 10 11 12 12 12 16 16 16 20 20 20 24 24 25 25 25 25 26 26 26 2 5 24 3 6 4 7 5 8 9 11 12 16 20 24 13 14 15 17 18 19 21 22 23 31 32 26 27 28 31 29 30 32 1.363 1.3631 1.538 1.3804 1.011 1.3568 1.0849 1.3802 1.0849 1.0111 2.5768 1.5078 1.5079 1.5078 3.0052 1.109 1.1006 1.1005 1.1005 1.1089 1.1005 1.109 1.1005 1.1006 1.3768 1.3771 1.5471 1.1006 1.1031 1.4171 1.1032 1.1001 1.4165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 16 10 10 10 13 13 14 10 10 10 17 17 18 10 10 10 21 21 22 1 1 1 11 11 31 26 26 26 27 27 28 25 25 25 29 29 30 24 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 31 32 5 24 24 3 6 6 4 7 7 5 8 8 4 9 9 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 11 31 32 31 32 32 27 28 31 28 31 31 29 30 32 30 32 32 25 26 104.922 127.5087 127.5159 110.4052 122.3403 126.1714 106.9387 122.6049 130.4473 106.9609 130.4331 122.5969 110.396 122.2711 126.1489 104.082 104.1377 104.1017 114.2457 114.2791 114.2572 109.9825 111.7453 111.7286 107.5038 107.5342 108.161 111.7178 109.9862 111.7144 107.5301 108.1802 107.5291 109.9804 111.7281 111.7496 107.541 107.5023 108.1541 79.7892 122.5404 122.4344 101.8542 101.4498 113.5459 111.9993 112.2695 105.0045 108.3556 109.8859 109.265 111.3126 112.8903 104.804 108.7136 109.1741 109.8495 106.9882 105.9238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 10 11 24 7 -1 196.4041 -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 5 5 24 24 2 2 24 24 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 12 12 16 16 16 20 20 20 11 11 11 16 16 16 20 20 20 11 11 11 12 12 12 20 20 20 11 11 11 12 12 12 16 16 16 1 11 32 1 11 31 27 27 27 28 28 28 31 31 31 26 27 28 25 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 2 2 2 2 5 5 5 5 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 31 31 31 32 32 32 26 26 26 26 26 26 26 26 26 31 31 31 32 32 3 6 3 6 4 9 4 9 11 31 32 11 31 32 4 7 4 7 5 8 5 8 1 9 1 9 1 31 32 1 31 32 1 31 32 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 25 25 26 26 26 29 30 32 29 30 32 29 30 32 24 24 24 24 24 6.0127 174.7859 -176.5048 -7.7317 -6.0255 -174.2925 176.4923 8.2253 92.4366 -5.1871 -170.4103 -90.6309 171.7454 6.5223 -3.8127 177.1842 -172.0552 8.9417 -0.0207 -178.9227 178.8758 -0.0261 3.847 171.5527 -177.1451 -9.4393 58.8706 -178.5901 -63.5255 176.526 -60.9347 54.1299 -65.8593 56.68 171.7446 179.983 -60.7033 60.6419 67.0808 -173.6055 -52.2603 -67.1422 52.1715 173.5167 60.7093 -179.9591 -60.631 173.5784 -67.0901 52.2381 -52.1885 67.1431 -173.5288 179.9928 -60.6592 60.6796 67.1297 -173.5223 -52.1835 -67.0879 52.26 173.5989 -174.1546 100.4878 -7.7356 -175.7823 -90.6924 17.7824 16.2833 -106.3017 134.1725 138.4555 15.8705 -103.6553 -102.9324 134.4827 14.9568 -4.7822 -125.4035 115.8346 -19.1845 100.1505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0209546880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.8239699999999 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3.177485 2.729512 3.868564 1.108976 0.000000 6.059385 6.042188 6.602863 7.010212 6.734246 5.770127 6.926197 7.698477 7.056608 2.170958 3.354704 3.486193 3.869242 3.760334 4.319835 2.763915 2.537230 3.179139 3.760094 1.100476 1.782275 0.000000 5.881599 5.787527 5.978136 6.253961 6.235158 5.731650 6.213933 6.744096 6.546792 2.171307 3.355264 2.764136 3.178935 2.537903 3.760457 3.486372 3.760186 3.868989 4.320108 1.100584 1.781920 1.782432 0.000000 1.537970 2.603017 3.747703 3.747556 2.603211 2.867022 4.718153 4.718017 2.866647 5.520637 3.005222 6.169958 7.250288 6.174112 5.950281 5.846980 5.611678 6.955912 5.614203 6.165603 7.246310 5.942645 6.169631 0.000000 3.723981 4.483420 5.792937 5.968853 4.837512 4.324812 6.646927 6.956933 4.989316 6.259721 4.211569 7.213364 8.181699 7.506258 6.987809 6.070935 5.518021 7.112582 5.798906 6.892213 7.877723 6.411301 7.197468 2.245834 0.000000 3.711875 4.829418 5.957537 5.779800 4.472585 4.979103 6.945721 6.632827 4.307993 6.024240 4.025932 6.720674 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7.992800 7.090904 6.688549 6.392540 7.687158 6.063581 8.002237 8.938065 7.758010 8.348784 3.105722 2.219917 1.100133 2.889379 2.409515 1.790525 0.000000 2.557148 3.111110 4.455512 4.793581 3.829321 2.908113 5.260907 5.835147 4.219689 5.872895 3.553441 6.794228 7.819980 6.896785 6.698063 6.021668 5.537902 7.105220 5.911595 6.329959 7.388172 5.871437 6.438891 1.376827 1.417052 2.353056 2.068901 2.063069 2.986348 3.213917 0.000000 2.556085 3.827262 4.792384 4.454543 3.110324 4.218511 5.833848 5.260265 2.909067 5.849820 3.545530 6.342798 7.395288 6.475541 5.892402 5.963826 5.828302 7.047368 5.481741 6.766618 7.789696 6.648020 6.891850 1.377092 2.349452 1.416467 3.202024 2.998800 2.061491 2.067586 2.303668 0.000000 C9H17BIN2O2(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 0 305.8239699999999 AuxInfo=1/0/N:3,4,25,26,1,24,2,5,31,32;12,16,20,10;11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3);/CRV:1.3,2.3,5.3;4.3;/rA:32nC3NC3C3NHHHHC3I0CHHHCHHHCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;;s25;s25;s25;s26;s26;s24s25;s24s26;/rC:-2.2822,-.7163,-.0112;-2.4401,-1.5334,1.0682;-2.5037,-2.8528,.6678;-2.4698,-2.8565,-.6886;-2.3866,-1.5394,-1.0927;-2.3324,-1.2023,2.0174;-2.5832,-3.6743,1.3721;-2.5137,-3.6818,-1.3913;-2.2246,-1.2142,-2.0363;3.3534,-.095,.0033;.7767,-.0836,.0162;3.7106,-.9026,-1.2189;4.8129,-.97,-1.3198;3.3203,-1.9298,-1.1573;3.321,-.4423,-2.1395;3.7278,1.3629,-.0867;3.3491,1.9344,.7741;4.8314,1.4707,-.0998;3.3384,1.8273,-1.0054;3.7245,-.7503,1.3095;4.8279,-.8061,1.4055;3.3448,-.1827,2.1724;3.3341,-1.7772,1.376;-2.0925,.8099,-.0107;-2.0794,2.924,.7472;-1.8227,2.8863,-.7781;-1.2609,3.4197,1.2909;-3.0238,3.4352,.9996;-.7645,3.0927,-1.0118;-2.4521,3.5957,-1.3356;-2.1645,1.5647,1.1386;-2.1345,1.5598,-1.1649; 0.5846247 0.2930258 0.2255669 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= 319 319 319 319 319 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= 320 320 320 320 320 MxSgAt= 32 MxSgA2= 32. 1 0.8017 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 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. 9656 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 0. 93 vectors produced by pass 0 Test12= 3.20D-14 1.01D-09 XBig12= 1.81D-01 2.04D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.20D-14 1.01D-09 XBig12= 3.20D-02 5.51D-02. 93 vectors produced by pass 2 Test12= 3.20D-14 1.01D-09 XBig12= 9.39D-04 1.25D-02. 93 vectors produced by pass 3 Test12= 3.20D-14 1.01D-09 XBig12= 1.58D-05 1.01D-03. 93 vectors produced by pass 4 Test12= 3.20D-14 1.01D-09 XBig12= 2.16D-07 7.90D-05. 93 vectors produced by pass 5 Test12= 3.20D-14 1.01D-09 XBig12= 2.40D-09 7.45D-06. 93 vectors produced by pass 6 Test12= 3.20D-14 1.01D-09 XBig12= 2.50D-11 7.67D-07. 63 vectors produced by pass 7 Test12= 3.20D-14 1.01D-09 XBig12= 2.70D-13 6.75D-08. 17 vectors produced by pass 8 Test12= 3.20D-14 1.01D-09 XBig12= 2.19D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 731 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 279.098 15.553 188.361 -0.368 -0.029 166.216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C N C C N H H H H C I C H H H C H H H C H H H B C C H H H H O O 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 11 13 13 1 1 1 1 17 17 0.00875 0.03515 -0.00136 -0.00161 0.03384 -0.00189 -0.00032 -0.00033 -0.00188 0.21902 0.00028 -0.01687 0.00933 0.00164 0.00164 -0.01728 0.00161 0.00915 0.00161 -0.01676 0.00940 0.00167 0.00164 0.06223 -0.00131 -0.00036 0.00021 -0.00013 -0.00016 0.00032 0.01885 0.02702 9.83918 11.35861 -1.53236 -1.80638 10.93241 -8.43592 -1.43514 -1.48370 -8.41814 246.22422 0.25034 -18.96003 41.72123 7.33631 7.32209 -19.42321 7.19609 40.90654 7.19346 -18.83671 42.03050 7.45745 7.31443 89.25957 -1.47101 -0.40319 0.95140 -0.59712 -0.72198 1.41970 -11.42806 -16.37770 3.51086 4.05304 -0.54678 -0.64456 3.90096 -3.01015 -0.51210 -0.52942 -3.00380 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-0.3423 0.0227 -0.0109 -0.0062 0.0171 -1.461 -0.83 2.291 -0.521 -0.296 0.817 -0.487 -0.277 0.764 4 C 13 -0.0746 -0.6278 0.7748 0.1604 0.7593 0.6307 0.9842 -0.1713 -0.0441 -0.1292 -0.1261 0.2553 -4.983 -4.862 9.845 -1.778 -1.735 3.513 -1.662 -1.622 3.284 5 N 14 0.1071 0.9604 -0.2574 0.9847 -0.1382 -0.1059 0.1373 0.2421 0.9605 -0.0102 -0.0044 0.0147 -5.464 -2.371 7.835 -1.95 -0.846 2.796 -1.822 -0.791 2.613 6 H 1 0.3969 0.4731 0.7866 0.9104 -0.3117 -0.272 0.1165 0.8241 -0.5544 -0.0024 -0.0016 0.004 -1.273 -0.848 2.121 -0.454 -0.303 0.757 -0.425 -0.283 0.708 7 H 1 -0.3021 -0.4814 0.8228 0.9427 -0.2793 0.1827 0.1419 0.8308 0.5381 -0.0024 -0.0016 0.004 -1.261 -0.859 2.121 -0.45 -0.307 0.757 -0.421 -0.287 0.707 8 H 1 0.1018 0.9658 0.2386 0.9931 -0.1127 0.0323 -0.0581 -0.2337 0.9706 -0.0102 -0.0044 0.0147 -5.468 -2.357 7.825 -1.951 -0.841 2.792 -1.824 -0.786 2.61 9 H 1 0.0157 0.2446 0.9695 0.0627 0.9675 -0.2451 0.9979 -0.0647 2.0E-4 -0.2885 -0.2884 0.5769 -38.716 -38.696 77.411 -13.815 -13.808 27.622 -12.914 -12.907 25.822 10 C 13 0.9969 -0.0776 0.0126 0.0775 0.9969 0.0095 -0.0133 -0.0085 0.9999 -0.0701 0.0343 0.0358 -7.534 3.69 3.844 -2.688 1.317 1.372 -2.513 1.231 1.282 11 I 127 0.943 0.1837 0.2775 -0.0704 -0.7049 0.7058 -0.3252 0.6851 0.6518 -0.0079 -0.0065 0.0144 -1.062 -0.874 1.936 -0.379 -0.312 0.691 -0.354 -0.291 0.646 12 C 13 -0.0409 -0.6967 0.7162 0.8034 0.4032 0.4382 0.5941 -0.5933 -0.5432 -0.005 -0.0026 0.0076 -2.652 -1.381 4.033 -0.946 -0.493 1.439 -0.884 -0.461 1.345 13 H 1 -0.1824 -0.378 0.9077 0.983 -0.0487 0.1773 -0.0228 0.9245 0.3804 -0.0057 -0.0033 0.009 -3.03 -1.781 4.811 -1.081 -0.635 1.717 -1.011 -0.594 1.605 14 H 1 -0.1388 0.9007 -0.4118 0.9885 0.1515 -0.0019 -0.0607 0.4073 0.9113 -0.0057 -0.0034 0.009 -3.027 -1.789 4.816 -1.08 -0.638 1.718 -1.01 -0.597 1.606 15 H 1 0.9 -0.4258 0.0937 0.0259 0.2668 0.9634 0.4352 0.8646 -0.2512 -0.0076 -0.0064 0.014 -1.024 -0.852 1.876 -0.365 -0.304 0.669 -0.342 -0.284 0.626 16 C 13 -0.1954 -0.0738 0.9779 0.9686 -0.1707 0.1806 0.1536 0.9826 0.1048 -0.0057 -0.0034 0.0091 -3.016 -1.815 4.831 -1.076 -0.648 1.724 -1.006 -0.605 1.612 17 H 1 0.0155 0.2719 0.9622 0.7369 -0.6535 0.1728 0.6758 0.7064 -0.2105 -0.0049 -0.0027 0.0076 -2.629 -1.416 4.045 -0.938 -0.505 1.443 -0.877 -0.472 1.349 18 H 1 0.2173 0.5718 0.7911 0.9658 -0.2433 -0.0895 0.1413 0.7835 -0.6052 -0.0056 -0.0034 0.009 -3.011 -1.814 4.825 -1.074 -0.647 1.722 -1.004 -0.605 1.609 19 H 1 0.9303 0.0143 -0.3665 0.0788 0.9681 0.238 0.3582 -0.2503 0.8995 -0.0079 -0.0065 0.0144 -1.066 -0.873 1.939 -0.38 -0.311 0.692 -0.356 -0.291 0.647 20 C 13 0.053 0.9671 0.2488 0.7841 0.114 -0.6101 0.6184 -0.2274 0.7523 -0.005 -0.0026 0.0076 -2.646 -1.389 4.035 -0.944 -0.496 1.44 -0.883 -0.463 1.346 21 H 1 -0.1346 0.9843 -0.1143 0.9864 0.1221 -0.1103 0.0947 0.1276 0.9873 -0.0057 -0.0034 0.0091 -3.015 -1.827 4.842 -1.076 -0.652 1.728 -1.006 -0.609 1.615 22 H 1 0.1978 0.7956 0.5726 0.9791 -0.1322 -0.1545 0.0472 -0.5912 0.8051 -0.0056 -0.0034 0.009 -3.006 -1.816 4.822 -1.073 -0.648 1.721 -1.003 -0.606 1.608 23 H 1 0.0547 -0.0543 0.997 0.0377 0.9979 0.0523 0.9978 -0.0348 -0.0567 -0.0856 -0.0824 0.168 -14.662 -14.101 28.763 -5.232 -5.031 10.263 -4.891 -4.703 9.594 24 B 11 0.7402 -0.0741 0.6683 -0.6568 -0.2929 0.6949 -0.1443 0.9533 0.2655 -0.0022 -0.002 0.0043 -0.301 -0.273 0.574 -0.107 -0.097 0.205 -0.1 -0.091 0.191 25 C 13 0.9529 0.3021 -0.0272 0.0955 -0.2134 0.9723 -0.2879 0.9291 0.2322 -0.0041 -7.0E-4 0.0048 -0.551 -0.099 0.651 -0.197 -0.035 0.232 -0.184 -0.033 0.217 26 C 13 0.1505 -0.2018 0.9678 0.9551 -0.2228 -0.195 0.255 0.9537 0.1592 -0.0021 -0.0016 0.0037 -1.131 -0.86 1.991 -0.404 -0.307 0.711 -0.377 -0.287 0.664 27 H 1 -0.204 -0.295 0.9335 0.962 0.1165 0.247 -0.1817 0.9484 0.2601 -0.0014 -0.0012 0.0026 -0.772 -0.625 1.398 -0.276 -0.223 0.499 -0.258 -0.209 0.466 28 H 1 -0.1498 0.2234 0.9631 0.9741 0.2005 0.105 -0.1696 0.9539 -0.2477 -0.0015 -0.0013 0.0028 -0.801 -0.669 1.47 -0.286 -0.239 0.525 -0.267 -0.223 0.49 29 H 1 -0.2334 -0.0507 0.9711 0.7606 0.6127 0.2148 -0.6059 0.7887 -0.1044 -0.0018 -0.0016 0.0033 -0.944 -0.831 1.774 -0.337 -0.296 0.633 -0.315 -0.277 0.592 30 H 1 0.0245 0.4546 0.8904 0.0153 0.8903 -0.455 0.9996 -0.0248 -0.0148 -0.1092 -0.075 0.1842 7.902 5.425 -13.327 2.82 1.936 -4.755 2.636 1.81 -4.445 31 O 17 -1.10363011e+00 -1.72371659e+00 5.40460891e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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 6 7 6 6 7 1 1 1 1 6 53 6 1 1 1 6 1 1 1 6 1 1 1 5 6 6 1 1 1 1 8 8 -0.006495535 -0.001912210 -0.001118387 0.002037203 -0.003146487 -0.003274702 0.000395808 -0.001185647 0.001258695 0.000440380 -0.001109327 -0.001296530 0.001493753 -0.003699734 0.003495264 -0.000523637 -0.000550565 -0.000952037 0.000184913 -0.000379348 -0.000224651 0.000172858 -0.000398771 0.000245594 -0.000680734 -0.000583867 0.000945224 -0.000125174 -0.000200779 -0.000096956 -0.000603747 -0.000283794 0.000835336 -0.000279090 0.000050648 0.000197560 -0.000056641 -0.000089571 -0.000119856 0.000026109 -0.000021848 -0.000015986 0.000009617 -0.000001398 -0.000057618 -0.000129465 -0.000232065 0.000164521 0.000041194 0.000051630 -0.000018863 -0.000039264 0.000103357 -0.000054011 0.000015763 0.000043343 -0.000046025 -0.000252456 -0.000024386 -0.000211059 -0.000033117 -0.000010424 0.000135855 0.000010436 0.000059797 0.000025715 0.000024404 -0.000035656 -0.000001369 -0.014399243 -0.097154687 -0.001515293 0.000063832 0.048870958 0.003019248 0.012895982 0.045623223 0.000115179 0.000687084 0.003893699 -0.002104930 -0.005002328 0.009539256 -0.004760675 0.007256142 0.007458669 0.004813586 0.000417201 0.004764049 0.002739013 0.010239880 -0.005773479 0.082711294 -0.007792126 -0.003664587 -0.084833135 0.097154687 0.017373417 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7997 0.7989 0.8056 0.8136 0.8161 0.8041 0.8167 0.8152 0.8161 0.7953 0.8084 0.8035 0.8116 0.8120 0.8141 0.8078 0.8086 0.8076 0.8112 0.8113 0.8082 0.8117 0.8129 0.8109 0.8108 0.8114 0.8106 0.8104 0.8090 0.8111 0.8084 0.8111 0.8099 0.8092 0.8105 0.8089 0.8104 0.8092 0.8104 0.8093 0.8105 0.8094 0.8102 0.8094 0.8103 0.8105 0.8112 0.8099 0.8107 0.8097 0.8113 0.8107 0.8108 0.8099 0.8103 0.8102 0.8105 0.8112 0.8100 0.8097 0.8104 0.8105 0.8110 0.8107 0.8100 0.8096 0.8097 0.8105 0.8112 0.8104 0.8104 0.8103 0.8101 0.8112 0.8105 0.8106 0.8103 0.8106 0.8104 0.8108 0.8104 0.8107 0.8105 0.8104 0.8093 0.8106 0.8095 0.8105 0.8104 0.8104 0.8111 0.8104 0.8111 0.8106 0.8103 0.8103 0.8105 0.8098 0.8103 0.8106 0.8103 0.8109 0.8102 0.8108 0.8105 0.8107 0.8104 0.8104 0.8098 0.8100 0.8110 0.8103 0.8126 0.8108 0.8106 0.8104 0.8104 0.8103 0.8104 0.8102 0.8104 0.8107 0.8104 0.8114 0.8106 0.8105 0.8104 0.8104 0.8104 open 1 1 1 -935.163666254837 -935.163669672233 -0.000003417395 -935.163669847824 -0.000000175592 -935.163669849864 -0.000000002040 -935.163669851612 -0.000000001747 -935.163669851652 -0.000000000041 -935.163669851648 0.000000000005 -935.163669852 7 0.8104 7.442640077129e+02 -4.563481699579e+03 1.659790939715e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145511182 LenY= 3145406412 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. 0.8104 (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 C N C C N H H H H C I C H H H C H H H C H H H B C C H H H H O O 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 11 13 13 1 1 1 1 17 17 0.00141 0.04069 -0.00240 -0.00237 0.04103 -0.00210 -0.00033 -0.00033 -0.00207 0.24349 0.00021 -0.02012 0.01038 0.00195 0.00195 -0.02048 0.00191 0.01019 0.00192 -0.02012 0.01039 0.00195 0.00195 0.00411 -0.00078 -0.00050 0.00043 0.00040 0.00041 0.00007 0.01480 0.01200 1.58178 13.14593 -2.69884 -2.66347 13.25710 -9.37181 -1.47627 -1.45321 -9.27182 273.72810 0.18782 -22.61815 46.39550 8.70365 8.70317 -23.02093 8.55695 45.52646 8.58041 -22.62041 46.44883 8.71043 8.71395 5.88956 -0.87333 -0.56327 1.90543 1.77409 1.85309 0.31848 -8.97051 -7.27593 0.56442 4.69080 -0.96301 -0.95039 4.73046 -3.34409 -0.52677 -0.51854 -3.30842 97.67299 0.06702 -8.07072 16.55507 3.10568 3.10551 -8.21444 3.05333 16.24497 3.06170 -8.07152 16.57410 3.10810 3.10935 2.10154 -0.31162 -0.20099 0.67990 0.63304 0.66123 0.11364 -3.20090 -2.59623 0.52762 4.38501 -0.90024 -0.88844 4.42209 -3.12610 -0.49243 -0.48474 -3.09275 91.30587 0.06265 -7.54460 15.47587 2.90323 2.90306 -7.67896 2.85429 15.18599 2.86212 -7.54536 15.49366 2.90549 2.90666 1.96454 -0.29131 -0.18789 0.63558 0.59177 0.61813 0.10623 -2.99224 -2.42699 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 0.119374 0.305708 0.011862 0.011168 0.303731 -0.004540 -0.001763 -0.001806 -0.004272 0.639993 -0.057608 -0.006067 0.001044 -0.003908 -0.003940 -0.005771 -0.003939 0.001121 -0.003951 -0.005921 0.001144 -0.003948 -0.003926 0.075617 -0.001977 -0.002093 -0.000715 -0.000846 -0.000322 -0.000985 0.135884 0.123598 -0.049940 -0.151656 -0.002085 -0.001786 -0.151140 -0.011533 0.002365 0.002398 -0.011615 -0.319935 0.028137 -0.000772 -0.002437 0.004673 -0.005395 0.012089 0.008521 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0.0147 -1.325 -0.645 1.969 -0.473 -0.23 0.703 -0.442 -0.215 0.657 4 C 13 0.1153 0.8941 -0.4329 -0.0041 0.4362 0.8998 0.9933 -0.102 0.0539 -0.1566 -0.1533 0.3099 -6.04 -5.913 11.954 -2.155 -2.11 4.265 -2.015 -1.972 3.987 5 N 14 0.0576 0.9595 -0.2758 0.9967 -0.071 -0.0387 0.0567 0.2726 0.9604 -0.014 -0.0046 0.0186 -7.471 -2.445 9.917 -2.666 -0.873 3.538 -2.492 -0.816 3.308 6 H 1 0.3617 0.4617 0.81 0.9288 -0.2539 -0.27 0.081 0.85 -0.5206 -0.0024 -0.0017 0.0041 -1.302 -0.91 2.212 -0.465 -0.325 0.789 -0.434 -0.304 0.738 7 H 1 -0.41 -0.4535 0.7914 0.9105 -0.2547 0.3258 0.0538 0.8541 0.5173 -0.0024 -0.0017 0.0041 -1.289 -0.909 2.198 -0.46 -0.324 0.784 -0.43 -0.303 0.733 8 H 1 0.0469 0.9609 0.273 0.992 -0.0769 0.1003 -0.1174 -0.2661 0.9568 -0.014 -0.0046 0.0185 -7.456 -2.438 9.894 -2.66 -0.87 3.53 -2.487 -0.813 3.3 9 H 1 0.0055 0.0698 0.9975 0.0055 0.9975 -0.0699 1.0 -0.0059 -0.0051 -0.3201 -0.32 0.6401 -42.952 -42.937 85.889 -15.326 -15.321 30.647 -14.327 -14.322 28.649 10 C 13 0.9993 -0.0382 -0.0031 0.0379 0.9975 -0.06 0.0054 0.0599 0.9982 -0.0577 0.0283 0.0295 -6.206 3.037 3.168 -2.214 1.084 1.131 -2.07 1.013 1.057 11 I 127 0.948 0.1537 0.2786 0.0227 0.8407 -0.541 -0.3174 0.5192 0.7935 -0.0084 -0.0065 0.0149 -1.13 -0.873 2.002 -0.403 -0.311 0.715 -0.377 -0.291 0.668 12 C 13 -0.0022 0.8343 -0.5514 0.8006 0.3318 0.4988 -0.5991 0.4403 0.6687 -0.0054 -0.0031 0.0085 -2.869 -1.676 4.545 -1.024 -0.598 1.622 -0.957 -0.559 1.516 13 H 1 -0.1846 -0.5735 0.7981 0.9811 -0.0596 0.184 -0.0579 0.817 0.5737 -0.0062 -0.0039 0.0101 -3.309 -2.068 5.377 -1.181 -0.738 1.919 -1.104 -0.69 1.794 14 H 1 -0.2189 0.9519 -0.2145 0.9738 0.2271 0.0139 -0.062 0.2059 0.9766 -0.0062 -0.0039 0.0101 -3.311 -2.072 5.382 -1.181 -0.739 1.921 -1.104 -0.691 1.795 15 H 1 0.9436 -0.331 0.0106 0.0094 0.0588 0.9982 0.3311 0.9418 -0.0586 -0.0083 -0.0064 0.0147 -1.112 -0.857 1.97 -0.397 -0.306 0.703 -0.371 -0.286 0.657 16 C 13 -0.2104 -0.2859 0.9349 0.9745 -0.1371 0.1774 0.0774 0.9484 0.3075 -0.0062 -0.0039 0.0101 -3.306 -2.093 5.399 -1.18 -0.747 1.927 -1.103 -0.698 1.801 17 H 1 0.0047 0.0606 0.9981 0.795 -0.6056 0.033 0.6065 0.7934 -0.0511 -0.0053 -0.0032 0.0086 -2.854 -1.711 4.565 -1.019 -0.61 1.629 -0.952 -0.571 1.523 18 H 1 0.2145 0.3963 0.8927 0.974 -0.1554 -0.1651 0.0733 0.9049 -0.4193 -0.0062 -0.0039 0.0101 -3.303 -2.093 5.396 -1.179 -0.747 1.925 -1.102 -0.698 1.8 19 H 1 0.9444 0.1169 -0.3075 0.0304 0.8997 0.4354 0.3275 -0.4205 0.8461 -0.0084 -0.0065 0.0149 -1.131 -0.87 2.001 -0.403 -0.31 0.714 -0.377 -0.29 0.667 20 C 13 0.002 0.8941 0.4479 0.795 0.2703 -0.543 0.6066 -0.3571 0.7103 -0.0054 -0.0032 0.0085 -2.866 -1.682 4.547 -1.023 -0.6 1.623 -0.956 -0.561 1.517 21 H 1 -0.2199 0.9703 0.1011 0.9728 0.2259 -0.0518 0.0731 -0.087 0.9935 -0.0062 -0.0039 0.0101 -3.305 -2.088 5.393 -1.179 -0.745 1.924 -1.102 -0.696 1.799 22 H 1 0.1888 0.6658 0.7219 0.9798 -0.0788 -0.1836 -0.0653 0.742 -0.6673 -0.0062 -0.0039 0.0101 -3.299 -2.083 5.382 -1.177 -0.743 1.921 -1.1 -0.695 1.795 23 H 1 -0.0322 -0.0095 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1.79548 1.79850 1.80900 1.82037 1.83824 1.84725 1.86427 1.86467 1.87236 1.88562 1.89653 1.90888 1.90919 1.90982 1.92849 1.93483 1.93749 1.94054 1.94465 1.96033 1.96718 1.99156 2.00076 2.01042 2.01056 2.01265 2.02318 2.02937 2.04033 2.08882 2.09160 2.09506 2.11225 2.15702 2.18100 2.21172 2.23083 2.23265 2.27105 2.27115 2.30594 2.30664 2.32761 2.36704 2.40038 2.42332 2.44676 2.45994 2.46645 2.48373 2.48385 2.50172 2.51565 2.55078 2.58558 2.61765 2.64571 2.64582 2.67704 2.72380 2.74240 2.74281 2.75775 2.77714 2.79141 2.82283 2.84017 2.87590 2.89475 2.92903 2.93888 2.94582 2.95265 2.98367 2.98403 2.99022 3.00325 3.04060 3.04114 3.04322 3.09636 3.10655 3.12160 3.15063 3.16774 3.16799 3.16974 3.18023 3.26542 3.30814 3.42317 3.43541 3.52962 3.64604 3.65773 3.68844 18.96559 19.02345 19.65356 56.68733 -19.25172 -19.25158 -14.51486 -14.51458 -10.37154 -10.35717 -10.35652 -10.34565 -10.34434 -10.29240 -10.27072 -10.27055 -10.27037 -6.88565 -6.88375 -4.90307 -4.89260 -4.89223 -1.93644 -1.93390 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0.76487 0.76531 0.77307 0.78015 0.78199 0.79572 0.81007 0.81070 0.81440 0.81615 0.82465 0.84058 0.84321 0.84499 0.85047 0.85424 0.86670 0.87320 0.88844 0.90713 0.92685 0.94090 0.96119 1.01784 1.05226 1.07754 1.09189 1.10300 1.11574 1.14622 1.15946 1.16711 1.17251 1.18328 1.18828 1.21869 1.23770 1.24637 1.24816 1.26059 1.30031 1.30856 1.33382 1.34908 1.36812 1.37689 1.38468 1.42170 1.45240 1.46489 1.52220 1.54742 1.56518 1.56710 1.58036 1.58754 1.64588 1.64777 1.64799 1.67010 1.67952 1.68358 1.69904 1.69933 1.73065 1.73525 1.77325 1.79136 1.79759 1.80957 1.81599 1.82094 1.83902 1.84824 1.87011 1.87236 1.87479 1.88590 1.89721 1.91032 1.91061 1.91221 1.93652 1.93758 1.93995 1.94170 1.94504 1.96100 1.96814 1.99557 2.00277 2.01156 2.01169 2.01376 2.02474 2.03216 2.04195 2.09103 2.09365 2.09534 2.11417 2.15730 2.18223 2.21283 2.23716 2.24371 2.27603 2.27611 2.31417 2.31474 2.32933 2.36736 2.40171 2.42639 2.44729 2.46216 2.46913 2.48524 2.48536 2.50262 2.51829 2.55123 2.59224 2.61834 2.65297 2.65306 2.68388 2.72888 2.74403 2.74443 2.76090 2.77733 2.79819 2.82825 2.84389 2.87723 2.89715 2.93086 2.94204 2.94916 2.95698 2.98756 2.98785 2.99255 3.00315 3.04407 3.04416 3.04496 3.09870 3.10945 3.12353 3.15208 3.17001 3.17026 3.17192 3.18179 3.26792 3.31004 3.42507 3.43678 3.53034 3.64820 3.65873 3.68978 18.96575 19.02353 19.65074 56.68731 2-A. -1.55390945e+00 -8.01443528e-01 -1.70451267e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9496 -2.0371 -0.0433 4.4442 -106.7698 -92.6152 -105.9245 7.1708 -0.3826 0.0036 -5.0000 9.1547 -4.1547 7.1708 -0.3826 0.0036 18.4243 -1.3107 0.2157 -42.0840 -11.0655 2.1998 -13.9036 -20.7077 -0.0746 0.6403 -4275.3729 -1697.2008 -545.7692 -16.9137 -6.9780 13.7808 -0.9369 -0.9400 0.3910 -950.5020 -776.2169 -379.9767 -2.7577 1.8076 55.7488 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -935.1636699 0.810418 0. 0.750451 4.711E-9 7.789E-7 -4.160739,-2.986723,7.147462,-0.1784074,4.8508397,-1.0606882 C01 [X(C9H17B1I1N2O2)] -1.5165831 0.1213874 -0.8616713 -0.000001468 0.000000543 0.000000755 0.000000321 -0.000000521 0.000000897 -0.000000475 -0.000000467 0.000000434 -0.000000485 -0.000000363 -0.000000060 0.000000866 -0.000000347 0.000000259 -0.000000267 -0.000000259 0.000000831 -0.000000799 -0.000000747 0.000000641 -0.000000609 -0.000000646 0.000000053 -0.000000311 -0.000000026 0.000000054 -0.000001932 -0.000000182 0.000000348 0.000000605 0.000000418 -0.000000907 0.000000095 -0.000000417 -0.000001560 -0.000000096 -0.000000437 -0.000001118 -0.000000345 -0.000000421 -0.000000775 0.000000171 -0.000000231 -0.000000902 0.000000296 -0.000000054 -0.000000380 0.000000331 0.000000247 -0.000000252 0.000000237 0.000000144 -0.000000827 0.000000328 0.000000221 -0.000000746 0.000000227 -0.000000003 -0.000000521 -0.000000279 -0.000000288 -0.000000484 -0.000000160 -0.000000182 0.000000022 -0.000000400 -0.000000518 -0.000000233 0.000001019 -0.000001894 0.000002951 0.000001684 0.000000153 0.000000924 0.000000402 0.000001429 -0.000001614 0.000000585 0.000000934 0.000000868 -0.000000029 0.000000989 -0.000000004 0.000000547 0.000000674 -0.000000358 0.000000285 0.000000734 -0.000000422 -0.000000966 0.000001847 0.000000399 0.000000621 -0.000000327 0.000001728 305.8239699999999 AuxInfo=1/0/N:3,4,25,26,1,24,2,5,31,32;12,16,20,10;11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3);/CRV:1.3,2.3,5.3;4.3;/rA:32nC3NC3C3NHHHHC3I0CHHHCHHHCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;;s25;s25;s25;s26;s26;s24s25;s24s26;/rC:-2.3071,.0947,-.9125;-2.4423,-.8972,-1.8374;-2.4424,-.3692,-3.1128;-2.3911,.9803,-2.982;-2.3611,1.2528,-1.6293;-2.3615,-1.8758,-1.5967;-2.4944,-.9887,-4.002;-2.3896,1.7607,-3.7357;-2.2018,2.1573,-1.2066;3.2949,-.0759,-.055;.7202,-.0462,-.1552;3.703,1.2128,-.7229;4.8084,1.301,-.7329;3.3578,1.2581,-1.7669;3.3051,2.0907,-.1917;3.6055,-.1347,1.4194;3.1909,-1.0405,1.8871;4.7033,-.1509,1.5751;3.2077,.7408,1.9545;3.678,-1.3183,-.8187;4.7814,-1.4271,-.8364;3.2625,-2.2258,-.3552;3.3326,-1.2778,-1.863;-2.1851,-.0577,.613;-2.2752,-1.0179,2.6413;-1.9977,.4992,2.7643;-1.4864,-1.6211,3.1158;-3.2444,-1.3028,3.0844;-.9468,.6937,3.0376;-2.6508,.9956,3.4974;-2.305,-1.2736,1.2478;-2.2455,1.0186,1.47; Gaussian 16 GINC-BERON07 GRUFOR coments ES64L-G16RevC.02 90 C1[X(C9H17BIN2O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.8239699999999 AuxInfo=1/0/N:3,4,25,26,1,24,2,5,31,32;12,16,20,10;11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3);/CRV:1.3,2.3,5.3;4.3;/rA:32nC3NC3C3NHHHHC3I0CHHHCHHHCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;;s25;s25;s25;s26;s26;s24s25;s24s26;/rC:-2.3071,.0947,-.9125;-2.4423,-.8972,-1.8374;-2.4424,-.3692,-3.1128;-2.3911,.9803,-2.982;-2.3611,1.2528,-1.6293;-2.3615,-1.8758,-1.5967;-2.4944,-.9887,-4.002;-2.3896,1.7607,-3.7357;-2.2018,2.1573,-1.2066;3.2949,-.0759,-.055;.7202,-.0462,-.1552;3.703,1.2128,-.7229;4.8084,1.301,-.7329;3.3578,1.2581,-1.7669;3.3051,2.0907,-.1917;3.6055,-.1347,1.4194;3.1909,-1.0405,1.8871;4.7033,-.1509,1.5751;3.2077,.7408,1.9545;3.678,-1.3183,-.8187;4.7814,-1.4271,-.8364;3.2625,-2.2258,-.3552;3.3326,-1.2778,-1.863;-2.1851,-.0577,.613;-2.2752,-1.0179,2.6413;-1.9977,.4992,2.7643;-1.4864,-1.6211,3.1158;-3.2444,-1.3028,3.0844;-.9468,.6937,3.0376;-2.6508,.9956,3.4974;-2.305,-1.2736,1.2478;-2.2455,1.0186,1.47; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 14 12 12 14 1 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 11 12 12 1 1 1 1 16 16 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 0 2 0 0 2 1 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 3 0 0 1 1 1 1 0 0 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "83_tBuI_TS.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 1 1 1 2 2 3 3 4 4 5 10 10 10 10 11 12 12 12 16 16 16 20 20 20 24 24 25 25 25 25 26 26 26 2 5 24 3 6 4 7 5 8 9 11 12 16 20 24 13 14 15 17 18 19 21 22 23 31 32 26 27 28 31 29 30 32 1.363 1.3631 1.538 1.3804 1.011 1.3568 1.0849 1.3802 1.0849 1.0111 2.5768 1.5078 1.5079 1.5078 3.0052 1.109 1.1006 1.1005 1.1005 1.1089 1.1005 1.109 1.1005 1.1006 1.3768 1.3771 1.5471 1.1006 1.1031 1.4171 1.1032 1.1001 1.4165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 16 10 10 10 13 13 14 10 10 10 17 17 18 10 10 10 21 21 22 1 1 1 11 11 31 26 26 26 27 27 28 25 25 25 29 29 30 24 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 31 32 5 24 24 3 6 6 4 7 7 5 8 8 4 9 9 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 11 31 32 31 32 32 27 28 31 28 31 31 29 30 32 30 32 32 25 26 104.922 127.5087 127.5159 110.4052 122.3403 126.1714 106.9387 122.6049 130.4473 106.9609 130.4331 122.5969 110.396 122.2711 126.1489 104.082 104.1377 104.1017 114.2457 114.2791 114.2572 109.9825 111.7453 111.7286 107.5038 107.5342 108.161 111.7178 109.9862 111.7144 107.5301 108.1802 107.5291 109.9804 111.7281 111.7496 107.541 107.5023 108.1541 79.7892 122.5404 122.4344 101.8542 101.4498 113.5459 111.9993 112.2695 105.0045 108.3556 109.8859 109.265 111.3126 112.8903 104.804 108.7136 109.1741 109.8495 106.9882 105.9238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A60 A61 10 10 11 11 24 24 7 7 -1 -2 196.4041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.3715 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 5 5 24 24 2 2 24 24 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 12 12 16 16 16 20 20 20 11 11 11 16 16 16 20 20 20 11 11 11 12 12 12 20 20 20 11 11 11 12 12 12 16 16 16 1 11 32 1 11 31 27 27 27 28 28 28 31 31 31 26 27 28 25 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 2 2 2 2 5 5 5 5 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 31 31 31 32 32 32 26 26 26 26 26 26 26 26 26 31 31 31 32 32 32 3 6 3 6 4 9 4 9 11 31 32 11 31 32 4 7 4 7 5 8 5 8 1 9 1 9 1 31 32 1 31 32 1 31 32 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 25 25 26 26 26 29 30 32 29 30 32 29 30 32 24 24 24 24 24 24 6.0127 174.7859 -176.5048 -7.7317 -6.0255 -174.2925 176.4923 8.2253 92.4366 -5.1871 -170.4103 -90.6309 171.7454 6.5223 -3.8127 177.1842 -172.0552 8.9417 -0.0207 -178.9227 178.8758 -0.0261 3.847 171.5527 -177.1451 -9.4393 58.8706 -178.5901 -63.5255 176.526 -60.9347 54.1299 -65.8593 56.68 171.7446 179.983 -60.7033 60.6419 67.0808 -173.6055 -52.2603 -67.1422 52.1715 173.5167 60.7093 -179.9591 -60.631 173.5784 -67.0901 52.2381 -52.1885 67.1431 -173.5288 179.9928 -60.6592 60.6796 67.1297 -173.5223 -52.1835 -67.0879 52.26 173.5989 -174.1546 100.4878 -7.7356 -175.7823 -90.6924 17.7824 16.2833 -106.3017 134.1725 138.4555 15.8705 -103.6553 -102.9324 134.4827 14.9568 -4.7822 -125.4035 115.8346 -19.1845 100.1505 -140.7277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.05387 0.00010 0.00072 0.00254 0.00316 0.00321 0.00446 0.00500 0.00632 0.00786 0.00898 0.01048 0.01230 0.01417 0.01765 0.01872 0.02812 0.02878 0.02984 0.03262 0.03617 0.03922 0.04149 0.04298 0.04302 0.04361 0.04442 0.04544 0.04549 0.04762 0.05093 0.05100 0.05223 0.05803 0.08576 0.08959 0.09532 0.09774 0.09818 0.10098 0.10250 0.10539 0.10579 0.11189 0.11427 0.11911 0.11917 0.11986 0.12297 0.13856 0.13946 0.14092 0.14101 0.14530 0.15887 0.16114 0.23553 0.23598 0.24978 0.25529 0.28630 0.29664 0.30542 0.30577 0.31943 0.32505 0.32509 0.33014 0.33562 0.33728 0.33910 0.34283 0.34462 0.34472 0.34547 0.34558 0.34679 0.34734 0.34949 0.37185 0.38212 0.38593 0.38801 0.39301 0.40693 0.45033 0.46614 0.48848 0.48883 0.56752 R11 R15 R3 R2 R1 1 0.90755 -0.22722 0.11606 -0.09450 -0.09450 D65 D68 D10 D13 D14 Angle between quadratic step and forces= 82.86 degrees. 1 2 0.00013645 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.57563 2.57587 2.90634 2.60851 1.91058 2.56399 2.05024 2.60815 2.05025 1.91071 4.86946 2.84934 2.84948 2.84933 5.67905 2.09566 2.07982 2.07965 2.07966 2.09559 2.07969 2.09566 2.07960 2.07980 2.60183 2.60233 2.92367 2.07983 2.08450 2.67784 2.08465 2.07895 2.67673 1.83123 2.22545 2.22557 1.92693 2.13524 2.20211 1.86643 2.13986 2.27673 1.86682 2.27649 2.13972 1.92677 2.13403 2.20171 1.81657 1.81755 1.81692 1.99396 1.99455 1.99417 1.91956 1.95032 1.95003 1.87630 1.87683 1.88777 1.94984 1.91962 1.94978 1.87676 1.88810 1.87674 1.91952 1.95002 1.95040 1.87695 1.87627 1.88764 1.39258 2.13873 2.13688 1.77769 1.77063 1.98175 1.95476 1.95947 1.83267 1.89116 1.91787 1.90703 1.94277 1.97031 1.82918 1.89741 1.90545 1.91724 1.86730 1.84872 3.42790 3.04336 0.10494 3.05059 -3.08059 -0.13494 -0.10516 -3.04198 3.08037 0.14356 1.61332 -0.09053 -2.97422 -1.58181 2.99752 0.11384 -0.06654 3.09245 -3.00293 0.15606 -0.00036 -3.12279 3.12197 -0.00046 0.06714 2.99416 -3.09177 -0.16475 1.02749 -3.11699 -1.10873 3.08096 -1.06351 0.94474 -1.14946 0.98925 2.99751 3.14130 -1.05947 1.05840 1.17078 -3.02999 -0.91211 -1.17185 0.91056 3.02844 1.05958 -3.14088 -1.05821 3.02951 -1.17094 0.91173 -0.91086 1.17187 -3.02865 3.14147 -1.05870 1.05906 1.17163 -3.02854 -0.91077 -1.17091 0.91211 3.02987 -3.03957 1.75384 -0.13501 -3.06798 -1.58288 0.31036 0.28420 -1.85531 2.34175 2.41650 0.27699 -1.80913 -1.79651 2.34717 0.26105 -0.08347 -2.18870 2.02170 -0.33483 1.74796 -2.45616 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00002 -0.00001 0.00001 -0.00017 -0.00016 -0.00015 -0.00016 -0.00014 -0.00014 -0.00016 -0.00015 -0.00014 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00002 -0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 2.57563 2.57587 2.90635 2.60851 1.91058 2.56399 2.05024 2.60815 2.05025 1.91071 4.86946 2.84934 2.84948 2.84933 5.67899 2.09566 2.07982 2.07965 2.07966 2.09559 2.07969 2.09566 2.07960 2.07980 2.60182 2.60233 2.92367 2.07983 2.08450 2.67784 2.08465 2.07895 2.67673 1.83123 2.22546 2.22556 1.92693 2.13524 2.20210 1.86643 2.13986 2.27673 1.86682 2.27649 2.13972 1.92677 2.13403 2.20172 1.81657 1.81755 1.81692 1.99397 1.99454 1.99416 1.91956 1.95032 1.95003 1.87630 1.87683 1.88777 1.94984 1.91962 1.94978 1.87675 1.88810 1.87674 1.91952 1.95002 1.95040 1.87695 1.87627 1.88764 1.39258 2.13875 2.13686 1.77771 1.77064 1.98175 1.95476 1.95947 1.83267 1.89117 1.91788 1.90702 1.94277 1.97030 1.82918 1.89741 1.90545 1.91723 1.86729 1.84872 3.42789 3.04333 0.10494 3.05057 -3.08057 -0.13493 -0.10516 -3.04199 3.08035 0.14351 1.61329 -0.09059 -2.97424 -1.58180 2.99750 0.11385 -0.06654 3.09245 -3.00292 0.15608 -0.00036 -3.12279 3.12197 -0.00046 0.06714 2.99418 -3.09177 -0.16473 1.02731 -3.11714 -1.10888 3.08080 -1.06366 0.94461 -1.14963 0.98910 2.99736 3.14133 -1.05944 1.05843 1.17081 -3.02996 -0.91209 -1.17182 0.91059 3.02847 1.05959 -3.14087 -1.05820 3.02953 -1.17093 0.91174 -0.91086 1.17187 -3.02864 3.14146 -1.05871 1.05905 1.17163 -3.02854 -0.91078 -1.17091 0.91211 3.02987 -3.03954 1.75386 -0.13501 -3.06800 -1.58291 0.31036 0.28420 -1.85531 2.34176 2.41652 0.27700 -1.80911 -1.79651 2.34716 0.26105 -0.08347 -2.18871 2.02169 -0.33484 1.74795 -2.45616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000520 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.602768e-10 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 1 1 1 2 2 3 3 4 4 5 10 10 10 10 11 12 12 12 16 16 16 20 20 20 24 24 25 25 25 25 26 26 26 2 5 24 3 6 4 7 5 8 9 11 12 16 20 24 13 14 15 17 18 19 21 22 23 31 32 26 27 28 31 29 30 32 1.363 1.3631 1.538 1.3804 1.011 1.3568 1.0849 1.3802 1.0849 1.0111 2.5768 1.5078 1.5079 1.5078 3.0052 1.109 1.1006 1.1005 1.1005 1.1089 1.1005 1.109 1.1005 1.1006 1.3768 1.3771 1.5471 1.1006 1.1031 1.4171 1.1032 1.1001 1.4165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 16 10 10 10 13 13 14 10 10 10 17 17 18 10 10 10 21 21 22 1 1 1 11 11 31 26 26 26 27 27 28 25 25 25 29 29 30 24 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 31 32 5 24 24 3 6 6 4 7 7 5 8 8 4 9 9 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 11 31 32 31 32 32 27 28 31 28 31 31 29 30 32 30 32 32 25 26 104.922 127.5087 127.5159 110.4052 122.3403 126.1714 106.9387 122.6049 130.4473 106.9609 130.4331 122.5969 110.396 122.2711 126.1489 104.082 104.1377 104.1017 114.2457 114.2791 114.2572 109.9825 111.7453 111.7286 107.5038 107.5342 108.161 111.7178 109.9862 111.7144 107.5301 108.1802 107.5291 109.9804 111.7281 111.7496 107.541 107.5023 108.1541 79.7892 122.5404 122.4344 101.8542 101.4498 113.5459 111.9993 112.2695 105.0045 108.3556 109.8859 109.265 111.3126 112.8903 104.804 108.7136 109.1741 109.8495 106.9882 105.9238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 10 11 24 7 -1 196.4041 -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 5 5 24 24 2 2 24 24 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 12 12 16 16 16 20 20 20 11 11 11 16 16 16 20 20 20 11 11 11 12 12 12 20 20 20 11 11 11 12 12 12 16 16 16 1 11 32 1 11 31 27 27 27 28 28 28 31 31 31 26 27 28 25 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 2 2 2 2 5 5 5 5 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 31 31 31 32 32 32 26 26 26 26 26 26 26 26 26 31 31 31 32 32 3 6 3 6 4 9 4 9 11 31 32 11 31 32 4 7 4 7 5 8 5 8 1 9 1 9 1 31 32 1 31 32 1 31 32 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 25 25 26 26 26 29 30 32 29 30 32 29 30 32 24 24 24 24 24 6.0127 174.7859 -176.5048 -7.7317 -6.0255 -174.2925 176.4923 8.2253 92.4366 -5.1871 -170.4103 -90.6309 171.7454 6.5223 -3.8127 177.1842 -172.0552 8.9417 -0.0207 -178.9227 178.8758 -0.0261 3.847 171.5527 -177.1451 -9.4393 58.8706 -178.5901 -63.5255 176.526 -60.9347 54.1299 -65.8593 56.68 171.7446 179.983 -60.7033 60.6419 67.0808 -173.6055 -52.2603 -67.1422 52.1715 173.5167 60.7093 -179.9591 -60.631 173.5784 -67.0901 52.2381 -52.1885 67.1431 -173.5288 179.9928 -60.6592 60.6796 67.1297 -173.5223 -52.1835 -67.0879 52.26 173.5989 -174.1546 100.4878 -7.7356 -175.7823 -90.6924 17.7824 16.2833 -106.3017 134.1725 138.4555 15.8705 -103.6553 -102.9324 134.4827 14.9568 -4.7822 -125.4035 115.8346 -19.1845 100.1505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 323 A 307 A 307 536 323 66 65 1224.2845933548 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 -0.0215110555 0.000000 1.362964 0.000000 2.252773 1.380362 0.000000 2.252595 2.199466 1.356807 0.000000 1.363093 2.161595 2.199627 1.380171 0.000000 2.086668 1.011035 2.138916 3.174478 3.128829 0.000000 3.279313 2.167129 1.084940 2.219912 3.266760 2.567090 0.000000 3.279136 3.266610 2.219792 1.084946 2.166879 4.219066 2.764312 0.000000 2.086167 3.128291 3.174174 2.138590 1.011103 4.055173 4.218753 2.566893 0.000000 5.669825 6.063639 6.507913 6.481807 6.019557 6.132879 7.065982 7.016684 6.043785 0.000000 3.123787 3.681856 4.342135 4.327238 3.654500 3.863037 5.100997 5.074995 3.807770 2.576808 0.000000 6.116124 6.592382 6.780882 6.503510 6.131609 6.861637 7.348954 6.818805 5.999335 1.507807 3.286960 0.000000 7.219245 7.656730 7.812027 7.549454 7.225509 7.889670 8.322320 7.812715 7.078133 2.155492 4.343009 1.108976 0.000000 5.845911 6.188076 6.172684 5.882485 5.720595 6.523947 6.655244 6.095957 5.659640 2.171266 3.354964 1.100591 1.781944 0.000000 6.000041 6.683528 6.900604 6.439414 5.905535 7.058251 7.591839 6.715514 5.600023 2.170992 3.354000 1.100503 1.782219 1.782539 0.000000 6.359933 6.911177 7.561251 7.521597 6.842543 6.908971 8.205433 8.130656 6.772984 1.507878 3.288121 2.532683 2.853144 3.486239 2.763723 0.000000 6.273313 6.754710 7.561992 7.677931 6.960598 6.607914 8.185758 8.402614 6.991294 2.170923 3.356162 3.485904 3.868224 4.320118 3.760168 1.100507 0.000000 7.442730 7.953791 8.549001 8.507510 7.883234 7.933990 9.144022 9.064631 7.793973 2.155572 4.343940 2.853271 2.728731 3.868473 3.178267 1.108936 1.782144 0.000000 6.248970 6.998887 7.670267 7.468107 6.642105 7.104523 8.425236 8.046551 6.423463 2.170896 3.355212 2.763370 3.177725 3.760198 2.537253 1.100526 1.782705 1.782148 0.000000 6.150289 6.218767 6.604699 6.840807 6.613490 6.114873 6.952671 7.402940 6.841180 1.507800 3.287349 2.533094 2.854169 2.763989 3.486217 2.532842 2.763284 2.853895 3.485964 0.000000 7.250441 7.312035 7.647537 7.864134 7.669885 7.197335 7.946758 8.366082 7.858165 2.155460 4.343316 2.854036 2.730286 3.178575 3.869180 2.853366 3.177485 2.729512 3.868564 1.108976 0.000000 6.059385 6.042188 6.602863 7.010212 6.734246 5.770127 6.926197 7.698477 7.056608 2.170958 3.354704 3.486193 3.869242 3.760334 4.319835 2.763915 2.537230 3.179139 3.760094 1.100476 1.782275 0.000000 5.881599 5.787527 5.978136 6.253961 6.235158 5.731650 6.213933 6.744096 6.546792 2.171307 3.355264 2.764136 3.178935 2.537903 3.760457 3.486372 3.760186 3.868989 4.320108 1.100584 1.781920 1.782432 0.000000 1.537970 2.603017 3.747703 3.747556 2.603211 2.867022 4.718153 4.718017 2.866647 5.520637 3.005222 6.169958 7.250288 6.174112 5.950281 5.846980 5.611678 6.955912 5.614203 6.165603 7.246310 5.942645 6.169631 0.000000 3.723981 4.483420 5.792937 5.968853 4.837512 4.324812 6.646927 6.956933 4.989316 6.259721 4.211569 7.213364 8.181699 7.506258 6.987809 6.070935 5.518021 7.112582 5.798906 6.892213 7.877723 6.411301 7.197468 2.245834 0.000000 3.711875 4.829418 5.957537 5.779800 4.472585 4.979103 6.945721 6.632827 4.307993 6.024240 4.025932 6.720674 7.693915 7.056190 6.276214 5.797134 5.482926 6.836727 5.273565 6.953761 7.914087 6.695294 7.278840 2.230042 1.547141 0.000000 4.454745 5.096302 6.424709 6.690969 5.616146 4.799857 7.216577 7.693844 5.785454 5.941653 4.248447 7.049592 7.935761 7.456418 6.904799 5.569129 4.870809 6.545872 5.381661 6.499495 7.412416 5.913214 6.937517 3.032541 1.100600 2.209225 0.000000 4.336631 5.003154 6.318199 6.537682 5.434185 4.797924 7.132828 7.525201 5.609977 7.356879 5.271821 8.312002 9.284327 8.583862 8.071224 7.145471 6.551018 8.171351 6.861669 7.946907 8.933182 7.417703 8.230024 2.963074 1.103069 2.214473 1.786817 0.000000 4.220499 5.341690 6.418304 6.197116 4.908529 5.484622 7.401474 7.006980 4.661602 5.305593 3.677045 6.002624 6.907110 6.475532 5.518989 4.901903 4.631666 5.897158 4.293647 6.348886 7.233189 6.144361 6.798241 2.824283 2.202551 1.103151 2.378134 3.044180 0.000000 4.514025 5.664440 6.752814 6.484572 5.141304 5.854770 7.758997 7.278055 4.866007 7.008497 5.078402 7.630697 8.580637 7.992800 7.090904 6.688549 6.392540 7.687158 6.063581 8.002237 8.938065 7.758010 8.348784 3.105722 2.219917 1.100133 2.889379 2.409515 1.790525 0.000000 2.557148 3.111110 4.455512 4.793581 3.829321 2.908113 5.260907 5.835147 4.219689 5.872895 3.553441 6.794228 7.819980 6.896785 6.698063 6.021668 5.537902 7.105220 5.911595 6.329959 7.388172 5.871437 6.438891 1.376827 1.417052 2.353056 2.068901 2.063069 2.986348 3.213917 0.000000 2.556085 3.827262 4.792384 4.454543 3.110324 4.218511 5.833848 5.260265 2.909067 5.849820 3.545530 6.342798 7.395288 6.475541 5.892402 5.963826 5.828302 7.047368 5.481741 6.766618 7.789696 6.648020 6.891850 1.377092 2.349452 1.416467 3.202024 2.998800 2.061491 2.067586 2.303668 0.000000 C9H17BIN2O2(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 0 305.8239699999999 AuxInfo=1/0/N:3,4,25,26,1,24,2,5,31,32;12,16,20,10;11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3);/CRV:1.3,2.3,5.3;4.3;/rA:32nC3NC3C3NHHHHC3I0CHHHCHHHCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;;s25;s25;s25;s26;s26;s24s25;s24s26;/rC:-2.2822,-.7163,-.0112;-2.4401,-1.5334,1.0682;-2.5037,-2.8528,.6678;-2.4698,-2.8565,-.6886;-2.3866,-1.5394,-1.0927;-2.3324,-1.2023,2.0174;-2.5832,-3.6743,1.3721;-2.5137,-3.6818,-1.3913;-2.2246,-1.2142,-2.0363;3.3534,-.095,.0033;.7767,-.0836,.0162;3.7106,-.9026,-1.2189;4.8129,-.97,-1.3198;3.3203,-1.9298,-1.1573;3.321,-.4423,-2.1395;3.7278,1.3629,-.0867;3.3491,1.9344,.7741;4.8314,1.4707,-.0998;3.3384,1.8273,-1.0054;3.7245,-.7503,1.3095;4.8279,-.8061,1.4055;3.3448,-.1827,2.1724;3.3341,-1.7772,1.376;-2.0925,.8099,-.0107;-2.0794,2.924,.7472;-1.8227,2.8863,-.7781;-1.2609,3.4197,1.2909;-3.0238,3.4352,.9996;-.7645,3.0927,-1.0118;-2.4521,3.5957,-1.3356;-2.1645,1.5647,1.1386;-2.1345,1.5598,-1.1649; 0.5846247 0.2930258 0.2255669 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= 320 320 320 320 320 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -935.163669851642 -935.163669852 1 0.8104 7.442640073978e+02 -4.563481700004e+03 1.659790940455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145511182 LenY= 3145406412 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. 0.8104 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. 9656 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 3.20D-14 1.01D-09 XBig12= 5.55D+02 2.03D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.20D-14 1.01D-09 XBig12= 6.18D+01 1.18D+00. 96 vectors produced by pass 2 Test12= 3.20D-14 1.01D-09 XBig12= 2.87D+00 5.86D-01. 96 vectors produced by pass 3 Test12= 3.20D-14 1.01D-09 XBig12= 4.47D-02 2.92D-02. 96 vectors produced by pass 4 Test12= 3.20D-14 1.01D-09 XBig12= 6.42D-04 2.91D-03. 96 vectors produced by pass 5 Test12= 3.20D-14 1.01D-09 XBig12= 6.59D-06 2.74D-04. 96 vectors produced by pass 6 Test12= 3.20D-14 1.01D-09 XBig12= 6.53D-08 3.00D-05. 59 vectors produced by pass 7 Test12= 3.20D-14 1.01D-09 XBig12= 4.70D-10 1.65D-06. 12 vectors produced by pass 8 Test12= 3.20D-14 1.01D-09 XBig12= 3.45D-12 2.31D-07. 3 vectors produced by pass 9 Test12= 3.20D-14 1.01D-09 XBig12= 2.77D-14 1.33D-08. 1 vectors produced by pass 10 Test12= 3.20D-14 1.01D-09 XBig12= 2.73D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.96D-14 Solved reduced A of dimension 747 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 486.484 56.951 181.047 0.522 0.262 131.152 314.674 22.808 177.167 -0.185 -0.007 161.430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C N C C N H H H H C I C H H H C H H H C H H H B C C H H H H O O 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 11 13 13 1 1 1 1 17 17 0.00141 0.04069 -0.00240 -0.00237 0.04103 -0.00210 -0.00033 -0.00033 -0.00207 0.24349 0.00021 -0.02012 0.01038 0.00195 0.00195 -0.02048 0.00191 0.01019 0.00192 -0.02012 0.01039 0.00195 0.00195 0.00411 -0.00078 -0.00050 0.00043 0.00040 0.00041 0.00007 0.01480 0.01200 1.58187 13.14596 -2.69888 -2.66347 13.25713 -9.37183 -1.47626 -1.45321 -9.27185 273.72774 0.18782 -22.61814 46.39548 8.70362 8.70320 -23.02090 8.55695 45.52647 8.58041 -22.62038 46.44881 8.71042 8.71394 5.88951 -0.87333 -0.56327 1.90543 1.77410 1.85310 0.31848 -8.97053 -7.27592 0.56445 4.69081 -0.96303 -0.95039 4.73047 -3.34410 -0.52677 -0.51854 -3.30843 97.67287 0.06702 -8.07072 16.55506 3.10567 3.10552 -8.21443 3.05333 16.24498 3.06170 -8.07152 16.57409 3.10809 3.10935 2.10152 -0.31163 -0.20099 0.67991 0.63304 0.66123 0.11364 -3.20091 -2.59623 0.52766 4.38502 -0.90025 -0.88844 4.42210 -3.12610 -0.49243 -0.48474 -3.09276 91.30575 0.06265 -7.54460 15.47587 2.90322 2.90308 -7.67895 2.85429 15.18599 2.86212 -7.54535 15.49366 2.90548 2.90666 1.96453 -0.29131 -0.18789 0.63558 0.59177 0.61813 0.10623 -2.99225 -2.42699 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 0.119375 0.305709 0.011862 0.011169 0.303731 -0.004540 -0.001763 -0.001806 -0.004272 0.639992 -0.057608 -0.006067 0.001044 -0.003908 -0.003940 -0.005771 -0.003939 0.001121 -0.003951 -0.005921 0.001144 -0.003948 -0.003926 0.075617 -0.001977 -0.002093 -0.000715 -0.000846 -0.000322 -0.000985 0.135884 0.123598 -0.049940 -0.151656 -0.002085 -0.001786 -0.151141 -0.011533 0.002365 0.002398 -0.011615 -0.319935 0.028137 -0.000772 -0.002437 0.004673 -0.005395 0.012089 0.008521 0.004191 0.007214 -0.002727 -0.003437 -0.005954 0.002788 -0.033525 0.003354 0.003818 0.001879 0.001981 0.001708 0.002046 -0.064112 -0.056158 -0.069434 -0.154053 -0.009777 -0.009382 -0.152591 0.016073 -0.000602 -0.000591 0.015888 -0.320057 0.029471 0.006839 0.001393 -0.000765 0.009335 -0.006317 -0.004582 -0.005311 -0.003263 0.008648 0.002293 0.009903 0.001138 -0.042093 -0.001376 -0.001725 -0.001164 -0.001135 -0.001385 -0.001061 -0.071771 -0.067440 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 -0.091472 -0.045409 -0.006986 -0.007253 -0.047260 -0.000163 0.000280 0.000135 0.000298 -0.005617 0.003279 -0.003810 -0.003072 -0.000907 0.000306 0.007162 0.000894 0.005660 0.000738 -0.003161 -0.002533 0.000398 -0.000965 0.005279 -0.000512 0.000215 0.000522 -0.001129 0.000978 -0.000550 -0.012594 -0.029136 0.005378 0.000184 -0.001575 0.002716 0.024985 0.001411 -0.000462 0.000393 -0.002716 -0.004901 0.000273 -0.005903 -0.004674 -0.000121 -0.000954 -0.000428 0.000782 -0.000374 -0.000866 0.006492 0.005028 0.001069 0.000300 0.003849 -0.000101 0.000287 -0.000016 -0.000305 -0.000165 0.000119 0.005924 -0.000678 -0.002532 -0.001302 -0.000392 -0.000054 -0.001271 0.008559 -0.002864 0.002828 -0.008352 0.000021 0.000063 0.008745 0.004462 0.007605 0.003283 -0.001156 0.004703 -0.000606 -0.006128 -0.007542 -0.003851 -0.001435 -0.008023 0.000253 0.000836 -0.000641 0.001050 0.000692 -0.000965 -0.000954 -0.000114 0.000015 0.4003 0.9164 0.0082 -0.027 0.0029 0.9996 0.916 -0.4004 0.0259 -0.0899 -0.0696 0.1595 -12.066 -9.338 21.404 -4.306 -3.332 7.638 -4.025 -3.115 7.14 1 C 13 0.088 0.8983 0.4305 -0.0427 -0.4284 0.9026 0.9952 -0.0979 7.0E-4 -0.1567 -0.1534 0.3102 -6.045 -5.918 11.963 -2.157 -2.112 4.269 -2.016 -1.974 3.99 2 N 14 0.1196 0.1535 0.9809 0.3648 0.9121 -0.1872 0.9234 -0.3802 -0.053 -0.01 -0.0048 0.0148 -1.346 -0.644 1.99 -0.48 -0.23 0.71 -0.449 -0.215 0.664 3 C 13 -0.1784 -0.1536 0.9719 0.3741 0.903 0.2114 0.9101 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28.649 10 C 13 0.9993 -0.0382 -0.0031 0.0379 0.9975 -0.06 0.0054 0.0599 0.9982 -0.0577 0.0283 0.0295 -6.206 3.037 3.168 -2.214 1.084 1.131 -2.07 1.013 1.057 11 I 127 0.948 0.1537 0.2787 0.0227 0.8407 -0.541 -0.3174 0.5192 0.7935 -0.0084 -0.0065 0.0149 -1.13 -0.873 2.002 -0.403 -0.311 0.715 -0.377 -0.291 0.668 12 C 13 -0.0023 0.8343 -0.5514 0.8006 0.3318 0.4988 -0.5991 0.4403 0.6687 -0.0054 -0.0031 0.0085 -2.869 -1.676 4.545 -1.024 -0.598 1.622 -0.957 -0.559 1.516 13 H 1 -0.1846 -0.5735 0.7981 0.9811 -0.0596 0.184 -0.0579 0.817 0.5737 -0.0062 -0.0039 0.0101 -3.309 -2.068 5.377 -1.181 -0.738 1.919 -1.104 -0.69 1.794 14 H 1 -0.2189 0.9519 -0.2145 0.9738 0.2271 0.0139 -0.062 0.2059 0.9766 -0.0062 -0.0039 0.0101 -3.311 -2.072 5.382 -1.181 -0.739 1.921 -1.104 -0.691 1.795 15 H 1 0.9436 -0.331 0.0107 0.0094 0.0588 0.9982 0.3311 0.9418 -0.0586 -0.0083 -0.0064 0.0147 -1.112 -0.857 1.97 -0.397 -0.306 0.703 -0.371 -0.286 0.657 16 C 13 -0.2104 -0.2859 0.9349 0.9745 -0.1371 0.1774 0.0774 0.9484 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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 -345.3847 8.0071 22.2380 27.2057 56.5186 62.1752 66.6567 86.4382 112.9659 115.1987 154.7472 189.8035 192.1377 211.6692 230.4862 259.3928 260.6265 304.0295 341.3477 390.0565 390.5569 405.2160 477.4344 540.4267 566.4837 612.6969 615.0081 710.9370 723.1703 786.7591 791.6286 865.9128 868.1146 931.0220 934.7322 945.7622 945.9196 961.0211 963.3701 1025.7604 1025.8837 1069.7318 1073.8077 1103.5372 1118.0129 1136.0347 1153.2005 1159.9227 1194.7604 1247.9968 1252.2146 1267.9617 1280.8887 1281.2321 1309.6967 1341.5095 1392.6610 1392.8349 1401.7734 1409.7013 1427.9008 1443.9136 1445.6667 1456.7526 1457.1920 1471.2663 1471.3165 1474.3542 1482.6683 1510.7053 1517.4397 1563.6929 1647.9563 2991.1916 2991.3976 2994.5531 3055.3237 3059.2659 3101.2498 3101.4066 3102.0153 3118.6770 3134.1640 3149.2437 3151.2182 3151.4041 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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) 0 2-A -935.1636699 0.810418 0. 0.750451 4.55E-9 7.771E-7 0.26491 0.2826923 -934.8809775 -934.8800333 -934.9502456 -4.1607317,-2.9867243,7.147456,-0.1784019,4.8508341,-1.0606803 C01 [X(C9H17B1I1N2O2)] -1.5165783 0.121386 -0.8616702 0.7451375 -0.0715199 0.6645123 -0.6108266 0.3474111 -0.1261038 6.0562975 -0.2125016 1.3718528 -0.6969909 -0.1082944 -0.2831886 -2.8822512 -0.4067912 -0.9417224 -1.4443251 0.2994865 -0.7063816 0.0296141 0.0239454 0.0659537 0.5889005 0.1279335 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-0.000000357 0.000001771 305.8239699999999 AuxInfo=1/0/N:3,4,25,26,1,24,2,5,31,32;12,16,20,10;11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3);/CRV:1.3,2.3,5.3;4.3;/rA:32nC3NC3C3NHHHHC3I0CHHHCHHHCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;;s25;s25;s25;s26;s26;s24s25;s24s26;/rC:-2.3071,.0947,-.9125;-2.4423,-.8972,-1.8374;-2.4424,-.3692,-3.1128;-2.3911,.9803,-2.982;-2.3611,1.2528,-1.6293;-2.3615,-1.8758,-1.5967;-2.4944,-.9887,-4.002;-2.3896,1.7607,-3.7357;-2.2018,2.1573,-1.2066;3.2949,-.0759,-.055;.7202,-.0462,-.1552;3.703,1.2128,-.7229;4.8084,1.301,-.7329;3.3578,1.2581,-1.7669;3.3051,2.0907,-.1917;3.6055,-.1347,1.4194;3.1909,-1.0405,1.8871;4.7033,-.1509,1.5751;3.2077,.7408,1.9545;3.678,-1.3183,-.8187;4.7814,-1.4271,-.8364;3.2625,-2.2258,-.3552;3.3326,-1.2778,-1.863;-2.1851,-.0577,.613;-2.2752,-1.0179,2.6413;-1.9977,.4992,2.7643;-1.4864,-1.6211,3.1158;-3.2444,-1.3028,3.0844;-.9468,.6937,3.0376;-2.6508,.9956,3.4974;-2.305,-1.2736,1.2478;-2.2455,1.0186,1.47; Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C9H17BIN2O2)] 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 0 305.8239699999999 AuxInfo=1/0/N:3,4,25,26,1,24,2,5,31,32;12,16,20,10;11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3);/CRV:1.3,2.3,5.3;4.3;/rA:32nC3NC3C3NHHHHC3I0CHHHCHHHCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;;s25;s25;s25;s26;s26;s24s25;s24s26;/rC:-2.3071,.0947,-.9125;-2.4423,-.8972,-1.8374;-2.4424,-.3692,-3.1128;-2.3911,.9803,-2.982;-2.3611,1.2528,-1.6293;-2.3615,-1.8758,-1.5967;-2.4944,-.9887,-4.002;-2.3896,1.7607,-3.7357;-2.2018,2.1573,-1.2066;3.2949,-.0759,-.055;.7202,-.0462,-.1552;3.703,1.2128,-.7229;4.8084,1.301,-.7329;3.3578,1.2581,-1.7669;3.3051,2.0907,-.1917;3.6055,-.1347,1.4194;3.1909,-1.0405,1.8871;4.7033,-.1509,1.5751;3.2077,.7408,1.9545;3.678,-1.3183,-.8187;4.7814,-1.4271,-.8364;3.2625,-2.2258,-.3552;3.3326,-1.2778,-1.863;-2.1851,-.0577,.613;-2.2752,-1.0179,2.6413;-1.9977,.4992,2.7643;-1.4864,-1.6211,3.1158;-3.2444,-1.3028,3.0844;-.9468,.6937,3.0376;-2.6508,.9956,3.4974;-2.305,-1.2736,1.2478;-2.2455,1.0186,1.47; chk=83_tBuI_TS.chk Mem=24000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 14 12 12 14 1 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 11 12 12 1 1 1 1 16 16 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 0 2 0 0 2 1 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 3 0 0 1 1 1 1 0 0 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "83_tBuI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 818 A 722 A 722 1112 818 66 65 1224.2845933548 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 -0.0215110555 0.000000 1.362964 0.000000 2.252773 1.380362 0.000000 2.252595 2.199466 1.356807 0.000000 1.363093 2.161595 2.199627 1.380171 0.000000 2.086668 1.011035 2.138916 3.174478 3.128829 0.000000 3.279313 2.167129 1.084940 2.219912 3.266760 2.567090 0.000000 3.279136 3.266610 2.219792 1.084946 2.166879 4.219066 2.764312 0.000000 2.086167 3.128291 3.174174 2.138590 1.011103 4.055173 4.218753 2.566893 0.000000 5.669825 6.063639 6.507913 6.481807 6.019557 6.132879 7.065982 7.016684 6.043785 0.000000 3.123787 3.681856 4.342135 4.327238 3.654500 3.863037 5.100997 5.074995 3.807770 2.576808 0.000000 6.116124 6.592382 6.780882 6.503510 6.131609 6.861637 7.348954 6.818805 5.999335 1.507807 3.286960 0.000000 7.219245 7.656730 7.812027 7.549454 7.225509 7.889670 8.322320 7.812715 7.078133 2.155492 4.343009 1.108976 0.000000 5.845911 6.188076 6.172684 5.882485 5.720595 6.523947 6.655244 6.095957 5.659640 2.171266 3.354964 1.100591 1.781944 0.000000 6.000041 6.683528 6.900604 6.439414 5.905535 7.058251 7.591839 6.715514 5.600023 2.170992 3.354000 1.100503 1.782219 1.782539 0.000000 6.359933 6.911177 7.561251 7.521597 6.842543 6.908971 8.205433 8.130656 6.772984 1.507878 3.288121 2.532683 2.853144 3.486239 2.763723 0.000000 6.273313 6.754710 7.561992 7.677931 6.960598 6.607914 8.185758 8.402614 6.991294 2.170923 3.356162 3.485904 3.868224 4.320118 3.760168 1.100507 0.000000 7.442730 7.953791 8.549001 8.507510 7.883234 7.933990 9.144022 9.064631 7.793973 2.155572 4.343940 2.853271 2.728731 3.868473 3.178267 1.108936 1.782144 0.000000 6.248970 6.998887 7.670267 7.468107 6.642105 7.104523 8.425236 8.046551 6.423463 2.170896 3.355212 2.763370 3.177725 3.760198 2.537253 1.100526 1.782705 1.782148 0.000000 6.150289 6.218767 6.604699 6.840807 6.613490 6.114873 6.952671 7.402940 6.841180 1.507800 3.287349 2.533094 2.854169 2.763989 3.486217 2.532842 2.763284 2.853895 3.485964 0.000000 7.250441 7.312035 7.647537 7.864134 7.669885 7.197335 7.946758 8.366082 7.858165 2.155460 4.343316 2.854036 2.730286 3.178575 3.869180 2.853366 3.177485 2.729512 3.868564 1.108976 0.000000 6.059385 6.042188 6.602863 7.010212 6.734246 5.770127 6.926197 7.698477 7.056608 2.170958 3.354704 3.486193 3.869242 3.760334 4.319835 2.763915 2.537230 3.179139 3.760094 1.100476 1.782275 0.000000 5.881599 5.787527 5.978136 6.253961 6.235158 5.731650 6.213933 6.744096 6.546792 2.171307 3.355264 2.764136 3.178935 2.537903 3.760457 3.486372 3.760186 3.868989 4.320108 1.100584 1.781920 1.782432 0.000000 1.537970 2.603017 3.747703 3.747556 2.603211 2.867022 4.718153 4.718017 2.866647 5.520637 3.005222 6.169958 7.250288 6.174112 5.950281 5.846980 5.611678 6.955912 5.614203 6.165603 7.246310 5.942645 6.169631 0.000000 3.723981 4.483420 5.792937 5.968853 4.837512 4.324812 6.646927 6.956933 4.989316 6.259721 4.211569 7.213364 8.181699 7.506258 6.987809 6.070935 5.518021 7.112582 5.798906 6.892213 7.877723 6.411301 7.197468 2.245834 0.000000 3.711875 4.829418 5.957537 5.779800 4.472585 4.979103 6.945721 6.632827 4.307993 6.024240 4.025932 6.720674 7.693915 7.056190 6.276214 5.797134 5.482926 6.836727 5.273565 6.953761 7.914087 6.695294 7.278840 2.230042 1.547141 0.000000 4.454745 5.096302 6.424709 6.690969 5.616146 4.799857 7.216577 7.693844 5.785454 5.941653 4.248447 7.049592 7.935761 7.456418 6.904799 5.569129 4.870809 6.545872 5.381661 6.499495 7.412416 5.913214 6.937517 3.032541 1.100600 2.209225 0.000000 4.336631 5.003154 6.318199 6.537682 5.434185 4.797924 7.132828 7.525201 5.609977 7.356879 5.271821 8.312002 9.284327 8.583862 8.071224 7.145471 6.551018 8.171351 6.861669 7.946907 8.933182 7.417703 8.230024 2.963074 1.103069 2.214473 1.786817 0.000000 4.220499 5.341690 6.418304 6.197116 4.908529 5.484622 7.401474 7.006980 4.661602 5.305593 3.677045 6.002624 6.907110 6.475532 5.518989 4.901903 4.631666 5.897158 4.293647 6.348886 7.233189 6.144361 6.798241 2.824283 2.202551 1.103151 2.378134 3.044180 0.000000 4.514025 5.664440 6.752814 6.484572 5.141304 5.854770 7.758997 7.278055 4.866007 7.008497 5.078402 7.630697 8.580637 7.992800 7.090904 6.688549 6.392540 7.687158 6.063581 8.002237 8.938065 7.758010 8.348784 3.105722 2.219917 1.100133 2.889379 2.409515 1.790525 0.000000 2.557148 3.111110 4.455512 4.793581 3.829321 2.908113 5.260907 5.835147 4.219689 5.872895 3.553441 6.794228 7.819980 6.896785 6.698063 6.021668 5.537902 7.105220 5.911595 6.329959 7.388172 5.871437 6.438891 1.376827 1.417052 2.353056 2.068901 2.063069 2.986348 3.213917 0.000000 2.556085 3.827262 4.792384 4.454543 3.110324 4.218511 5.833848 5.260265 2.909067 5.849820 3.545530 6.342798 7.395288 6.475541 5.892402 5.963826 5.828302 7.047368 5.481741 6.766618 7.789696 6.648020 6.891850 1.377092 2.349452 1.416467 3.202024 2.998800 2.061491 2.067586 2.303668 0.000000 C9H17BIN2O2(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 0 305.8239699999999 AuxInfo=1/0/N:3,4,25,26,1,24,2,5,31,32;12,16,20,10;11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3);/CRV:1.3,2.3,5.3;4.3;/rA:32nC3NC3C3NHHHHC3I0CHHHCHHHCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;;s25;s25;s25;s26;s26;s24s25;s24s26;/rC:-2.2822,-.7163,-.0112;-2.4401,-1.5334,1.0682;-2.5037,-2.8528,.6678;-2.4698,-2.8565,-.6886;-2.3866,-1.5394,-1.0927;-2.3324,-1.2023,2.0174;-2.5832,-3.6743,1.3721;-2.5137,-3.6818,-1.3913;-2.2246,-1.2142,-2.0363;3.3534,-.095,.0033;.7767,-.0836,.0162;3.7106,-.9026,-1.2189;4.8129,-.97,-1.3198;3.3203,-1.9298,-1.1573;3.321,-.4423,-2.1395;3.7278,1.3629,-.0867;3.3491,1.9344,.7741;4.8314,1.4707,-.0998;3.3384,1.8273,-1.0054;3.7245,-.7503,1.3095;4.8279,-.8061,1.4055;3.3448,-.1827,2.1724;3.3341,-1.7772,1.376;-2.0925,.8099,-.0107;-2.0794,2.924,.7472;-1.8227,2.8863,-.7781;-1.2609,3.4197,1.2909;-3.0238,3.4352,.9996;-.7645,3.0927,-1.0118;-2.4521,3.5957,-1.3356;-2.1645,1.5647,1.1386;-2.1345,1.5598,-1.1649; 0.5846247 0.2930258 0.2255669 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= 804 804 804 804 804 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -935.542334457859 -935.623327891601 -0.080993433742 -935.874674997690 -0.251347106089 -935.875404586827 -0.000729589137 -935.875458429922 -0.000053843095 -935.875466240685 -0.000007810763 -935.875467045571 -0.000000804886 -935.875467236679 -0.000000191109 -935.875467305695 -0.000000069016 -935.875467333986 -0.000000028291 -935.875467346729 -0.000000012742 -935.875467352777 -0.000000006048 -935.875467356743 -0.000000003966 -935.875467358560 -0.000000001817 -935.875467359035 -0.000000000475 -935.875467359091 -0.000000000056 -935.875467359114 -0.000000000023 -935.875467359 17 0.8120 7.482235136268e+02 -4.568616903717e+03 1.660254840432e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144372140 LenY= 3143702198 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. 0.8120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C N C C N H H H H C I C H H H C H H H C H H H B C C H H H H O O 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 11 13 13 1 1 1 1 17 17 -0.00789 0.01744 -0.00267 -0.00260 0.01777 -0.00204 -0.00036 -0.00035 -0.00202 0.14902 0.00077 -0.01329 0.01109 0.00203 0.00202 -0.01357 0.00198 0.01086 0.00199 -0.01329 0.01110 0.00202 0.00203 -0.00411 -0.00053 -0.00041 0.00040 0.00039 0.00041 0.00006 0.00704 0.00527 -8.87534 5.63450 -3.00614 -2.92642 5.74229 -9.13943 -1.60301 -1.57678 -9.02001 167.52999 0.69515 -14.93968 49.58814 9.06022 9.01498 -15.25075 8.85612 48.55318 8.88357 -14.94143 49.62892 9.02132 9.06761 -5.89851 -0.60135 -0.46509 1.77930 1.74265 1.81507 0.26664 -4.26736 -3.19658 -3.16694 2.01053 -1.07267 -1.04422 2.04899 -3.26117 -0.57199 -0.56263 -3.21856 59.77887 0.24805 -5.33085 17.69428 3.23291 3.21677 -5.44185 3.16008 17.32498 3.16988 -5.33147 17.70883 3.21903 3.23555 -2.10474 -0.21458 -0.16595 0.63490 0.62182 0.64766 0.09514 -1.52270 -1.14062 -2.96049 1.87947 -1.00274 -0.97615 1.91542 -3.04858 -0.53471 -0.52596 -3.00875 55.88199 0.23188 -4.98334 16.54082 3.02216 3.00707 -5.08710 2.95408 16.19560 2.96324 -4.98392 16.55442 3.00919 3.02463 -1.96753 -0.20059 -0.15514 0.59351 0.58129 0.60544 0.08894 -1.42344 -1.06626 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 0.128855 0.316931 0.012648 0.011836 0.314587 -0.003545 -0.001555 -0.001605 -0.003301 0.670006 -0.063153 -0.006516 0.000775 -0.003972 -0.003985 -0.006157 -0.003966 0.000861 -0.003981 -0.006338 0.000873 -0.003994 -0.003992 0.079821 -0.001965 -0.002092 -0.000773 -0.000911 -0.000406 -0.001031 0.141391 0.128954 -0.054148 -0.156819 -0.002460 -0.002106 -0.156112 -0.011400 0.002107 0.002141 -0.011466 -0.334905 0.030759 -0.000923 -0.002261 0.004788 -0.005328 0.013142 0.008390 0.004216 0.007077 -0.003049 -0.003238 -0.005857 0.002932 -0.035659 0.003429 0.003889 0.001902 0.002014 0.001761 0.002077 -0.066227 -0.058124 -0.074707 -0.160113 -0.010188 -0.009730 -0.158475 0.014946 -0.000553 -0.000536 0.014767 -0.335101 0.032393 0.007439 0.001486 -0.000817 0.009313 -0.006984 -0.004424 -0.005077 -0.003096 0.009387 0.002365 0.009852 0.001060 -0.044162 -0.001464 -0.001797 -0.001129 -0.001102 -0.001356 -0.001047 -0.075164 -0.070829 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 -0.096772 -0.046847 -0.007515 -0.007803 -0.048864 -0.000329 0.000182 0.000036 0.000134 -0.005791 0.003957 -0.004367 -0.002982 -0.000812 0.000444 0.008249 0.000690 0.005487 0.000526 -0.003617 -0.002461 0.000517 -0.000897 0.005091 -0.000529 0.000234 0.000540 -0.001160 0.001028 -0.000569 -0.013719 -0.031053 0.005772 0.000627 -0.001830 0.003014 0.025617 0.001205 -0.000495 0.000437 -0.002396 -0.005142 0.000335 -0.006789 -0.004525 0.000095 -0.000794 -0.000494 0.000839 -0.000361 -0.000897 0.007454 0.004873 0.000897 0.000074 0.004057 -0.000056 0.000330 -0.000062 -0.000338 -0.000183 0.000115 0.003381 0.001068 -0.002685 -0.001601 -0.000309 -0.000170 -0.001076 0.008094 -0.002865 0.002822 -0.007892 0.000012 0.000093 0.009496 0.004358 0.007476 0.003145 -0.001263 0.004748 -0.000592 -0.006135 -0.008175 -0.003760 -0.001312 -0.007917 0.000230 0.000856 -0.000627 0.001071 0.000671 -0.000956 -0.000971 -0.000348 0.000166 0.3954 0.9185 0.0087 -0.0273 0.0022 0.9996 0.9181 -0.3955 0.0259 -0.0958 -0.0749 0.1707 -12.859 -10.047 22.906 -4.589 -3.585 8.174 -4.289 -3.351 7.641 1 C 13 0.0803 0.8294 0.5528 -0.0552 -0.5501 0.8333 0.9952 -0.0975 0.0016 -0.1624 -0.1591 0.3215 -6.264 -6.136 12.4 -2.235 -2.189 4.425 -2.09 -2.047 4.136 2 N 14 0.129 0.1586 0.9789 0.3606 0.912 -0.1953 0.9237 -0.3782 -0.0604 -0.0105 -0.0054 0.0158 -1.406 -0.72 2.126 -0.502 -0.257 0.759 -0.469 -0.24 0.709 3 C 13 -0.1883 -0.1594 0.9691 0.3709 0.9021 0.2204 0.9094 -0.4009 0.1107 -0.0103 -0.0054 0.0156 -1.38 -0.719 2.099 -0.493 -0.256 0.749 -0.46 -0.24 0.7 4 C 13 0.1143 0.8249 -0.5535 0.0124 0.556 0.8311 0.9934 -0.1019 0.0533 -0.1622 -0.1588 0.321 -6.254 -6.125 12.379 -2.232 -2.186 4.417 -2.086 -2.043 4.129 5 N 14 0.0634 0.9598 -0.2736 0.9967 -0.0749 -0.0321 0.0513 0.2706 0.9613 -0.0137 -0.0036 0.0173 -7.325 -1.899 9.224 -2.614 -0.678 3.292 -2.443 -0.634 3.077 6 H 1 0.3305 0.4895 0.8069 0.9407 -0.2396 -0.2399 0.0759 0.8384 -0.5397 -0.0025 -0.0015 0.004 -1.33 -0.787 2.117 -0.475 -0.281 0.755 -0.444 -0.262 0.706 7 H 1 -0.3812 -0.4808 0.7896 0.9233 -0.242 0.2983 0.0477 0.8428 0.5362 -0.0025 -0.0015 0.0039 -1.315 -0.786 2.102 -0.469 -0.281 0.75 -0.439 -0.262 0.701 8 H 1 0.0502 0.9613 0.2709 0.9923 -0.0788 0.0959 -0.1135 -0.264 0.9578 -0.0137 -0.0035 0.0172 -7.3 -1.891 9.191 -2.605 -0.675 3.28 -2.435 -0.631 3.066 9 H 1 0.0056 0.0905 0.9959 0.0053 0.9959 -0.0905 1.0 -0.0058 -0.0051 -0.3351 -0.3349 0.6701 -44.971 -44.945 89.916 -16.047 -16.038 32.084 -15.001 -14.992 29.993 10 C 13 0.9991 -0.042 -0.0035 0.0417 0.9965 -0.0725 0.0065 0.0723 0.9974 -0.0633 0.0309 0.0324 -6.806 3.323 3.483 -2.429 1.186 1.243 -2.27 1.109 1.162 11 I 127 0.9433 0.1626 0.2894 0.0205 0.8417 -0.5396 -0.3314 0.5149 0.7906 -0.0094 -0.0071 0.0165 -1.255 -0.955 2.21 -0.448 -0.341 0.789 -0.419 -0.319 0.737 12 C 13 5.0E-4 0.8353 -0.5498 0.8105 0.3217 0.4896 -0.5858 0.4458 0.6768 -0.0051 -0.0031 0.0083 -2.738 -1.676 4.414 -0.977 -0.598 1.575 -0.913 -0.559 1.472 13 H 1 -0.2449 -0.5599 0.7915 0.9685 -0.1043 0.2259 -0.0439 0.8219 0.5679 -0.0061 -0.0039 0.01 -3.273 -2.061 5.334 -1.168 -0.735 1.903 -1.092 -0.687 1.779 14 H 1 -0.2694 0.9409 -0.2053 0.9618 0.2737 -0.0074 -0.0493 0.1994 0.9787 -0.0061 -0.0039 0.01 -3.277 -2.056 5.332 -1.169 -0.734 1.903 -1.093 -0.686 1.779 15 H 1 0.9383 -0.3457 0.0122 0.0087 0.0589 0.9982 0.3458 0.9365 -0.0582 -0.0092 -0.0071 0.0163 -1.235 -0.948 2.183 -0.441 -0.338 0.779 -0.412 -0.316 0.728 16 C 13 -0.2628 -0.2882 0.9208 0.9626 -0.1432 0.2299 0.0656 0.9468 0.3151 -0.0061 -0.0039 0.01 -3.281 -2.064 5.345 -1.171 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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) GINC-BERON07 GRUFOR 2024-09-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-935.8754674 S2=0.811955 S2-1=0. 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