Gaussian 09 GINC-KIMIK2123 CBGUSER 000056167 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.02259999999984 0 1 AuxInfo=1/0/N:14,16,12,8,9,13,10,11,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:2.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:29BrO1O1O1NNCCCC3C3CC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s8;s1s9;s12;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9465.inp" -scrdir="/scratch/" chk=000056167.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000056167 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 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 12 13 14 14 14 16 16 13 10 11 15 10 15 23 11 15 24 8 9 10 11 12 17 18 13 19 20 14 21 22 16 25 26 27 28 29 1.8726 1.2308 1.2307 1.2321 1.3869 1.3897 1.0162 1.3869 1.3897 1.0162 1.5356 1.5392 1.5254 1.5255 1.5217 1.0943 1.0977 1.4985 1.0988 1.0999 1.5203 1.0952 1.0947 1.3397 1.0948 1.0947 1.0946 1.0852 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 10 10 15 11 11 15 8 8 8 9 9 10 7 7 7 12 12 17 7 7 7 13 13 19 2 2 5 3 3 6 8 8 8 14 14 21 1 1 9 12 12 12 25 25 26 4 4 5 13 13 28 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 15 23 23 15 24 24 9 10 11 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 5 7 7 6 7 7 14 21 22 21 22 22 9 16 16 25 26 27 26 27 27 5 6 6 28 29 29 126.919 116.5359 116.3268 126.9173 116.5398 116.3264 109.2928 109.5247 109.5162 107.0312 107.0248 114.3081 110.9605 112.2077 111.0252 105.4981 109.5989 107.3368 112.121 111.0583 109.5219 110.4207 109.0242 104.3908 122.3077 122.8779 114.7147 122.3004 122.8827 114.7167 110.9508 111.1398 111.7913 108.0692 107.8969 106.8009 115.7594 121.3078 122.8723 111.0599 111.1143 110.2498 108.3439 107.9846 107.9728 122.4222 122.4108 115.1203 121.6216 121.4612 116.911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 15 15 23 23 10 10 23 23 15 15 24 24 11 11 24 24 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 17 17 17 18 18 18 7 7 19 19 20 20 8 8 8 21 21 21 22 22 22 1 1 9 9 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 2 5 2 5 2 5 3 6 3 6 3 6 14 21 22 14 21 22 14 21 22 1 16 1 16 1 16 25 26 27 25 26 27 25 26 27 28 29 28 29 -169.24 14.2943 5.1623 -171.3034 179.7302 2.1616 5.3177 -172.2509 169.2927 -14.2507 -5.1326 171.324 -179.7544 -2.1855 -5.3188 172.2501 178.521 60.7812 -59.3339 61.5601 -56.1797 -176.2948 -64.5307 177.7295 57.6144 -55.3499 -179.4125 65.8113 63.1769 -60.8856 -175.6619 -173.8631 62.0744 -52.7019 30.9404 -152.6165 -87.4356 89.0075 154.2462 -29.3106 -30.9648 152.6017 87.403 -89.0304 -154.2753 29.2913 -179.0105 60.7157 -58.5158 -57.2586 -177.5324 63.2361 58.0176 -62.2563 178.5122 -94.8436 87.9544 29.5737 -147.6283 143.7091 -33.493 -59.8247 60.8533 -179.4756 62.2568 -177.0652 -57.3941 177.3987 -61.9233 57.7478 1.6719 -177.3972 178.7224 -0.3467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 164 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7381 NPrTT= 37216 LenC2= 6984 LenP2D= 23733. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 1.59D-03 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00293 0.00403 0.00493 0.00498 0.00823 0.00973 0.01388 0.01692 0.01848 0.01864 0.02060 0.02868 0.02910 0.03058 0.03753 0.03788 0.04089 0.04415 0.04882 0.04973 0.05197 0.05305 0.05591 0.05621 0.06187 0.07936 0.08162 0.08415 0.09609 0.12035 0.12314 0.12863 0.13510 0.15652 0.15894 0.15966 0.16000 0.16011 0.16037 0.16142 0.16713 0.18565 0.22019 0.22406 0.22703 0.23016 0.23521 0.24629 0.24890 0.24992 0.25110 0.25560 0.28259 0.29135 0.29525 0.30320 0.30493 0.31633 0.33713 0.33866 0.33945 0.34240 0.34264 0.34272 0.34284 0.34576 0.34805 0.35376 0.35580 0.36780 0.43746 0.44385 0.44946 0.45027 0.47054 0.47352 0.57992 0.86610 0.90138 0.90729 RFO step: Lambda=-2.48616561D-07. 1 2 3 0.00204277 0.00000209 0.00000000 0.00000125 0.00000031 0.00000031 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.74533 2.37078 2.37631 2.37132 2.66733 2.65302 1.93790 2.65757 2.66485 1.93799 2.93345 3.02810 2.90745 2.91287 2.92302 2.08711 2.09070 2.85584 2.08823 2.09080 2.91746 2.09337 2.09227 2.55482 2.09019 2.09020 2.08796 2.06484 2.07284 2.21833 2.03983 2.02024 2.22431 2.04336 2.01496 1.92653 1.91879 1.92779 1.90671 1.79309 1.98728 1.99766 1.87906 1.88094 1.90774 1.90397 1.89179 2.03274 1.90583 1.83209 1.91429 1.89555 1.87605 2.09834 2.15252 2.03172 2.10174 2.14362 2.03498 1.94462 1.91566 1.91505 1.90615 1.90446 1.87658 1.99997 2.07384 2.20800 1.93888 1.93650 1.94057 1.88355 1.88093 1.88093 2.15028 2.13842 1.99415 2.14200 2.08704 2.05415 -2.92176 0.25611 0.10972 -2.99559 3.09765 -0.01691 0.06510 -3.04946 3.06953 -0.15071 -0.03426 3.02868 3.12814 -0.04028 -0.05073 3.06404 -3.07175 1.08677 -0.95052 1.10680 -1.01787 -3.05516 -1.10076 3.05776 1.02047 -1.14442 2.95939 0.95239 0.96743 -1.21194 3.06424 3.08299 0.90363 -1.10338 0.59169 -2.58742 -1.52487 1.57921 2.76529 -0.41382 -0.68648 2.53583 1.36840 -1.69248 -2.85524 0.36706 3.14073 1.02713 -1.03138 -1.03356 3.13602 1.07751 1.03220 -1.08141 -3.13991 -1.62347 1.57543 0.55159 -2.53270 2.59723 -0.48706 -1.05331 1.04201 3.13514 1.06584 -3.12203 -1.02889 3.11262 -1.07525 1.01789 0.03864 -3.10469 3.12075 -0.02257 -0.00003 0.00004 0.00007 0.00004 0.00005 0.00002 -0.00001 0.00006 0.00001 -0.00001 -0.00004 -0.00011 0.00003 0.00003 -0.00006 0.00003 0.00002 0.00004 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00008 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00005 0.00002 0.00004 0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00005 -0.00001 -0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00004 0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00006 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00002 -0.00007 -0.00003 -0.00002 -0.00004 -0.00002 0.00005 0.00001 0.00001 -0.00006 0.00001 0.00000 0.00004 -0.00003 0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00015 0.00032 -0.00017 0.00030 0.00032 -0.00036 0.00034 -0.00034 -0.00025 -0.00027 -0.00013 -0.00015 -0.00035 0.00033 -0.00046 0.00021 0.00022 0.00019 0.00021 0.00017 0.00014 0.00016 0.00016 0.00013 0.00015 -0.00020 -0.00021 -0.00028 -0.00014 -0.00015 -0.00022 -0.00021 -0.00022 -0.00028 0.00022 -0.00027 0.00019 -0.00030 0.00028 -0.00022 0.00023 0.00025 0.00020 0.00022 0.00017 0.00019 0.00005 0.00004 0.00004 0.00003 0.00002 0.00002 0.00007 0.00007 0.00007 -0.00031 0.00003 -0.00032 0.00002 -0.00025 0.00009 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00005 0.00004 0.00004 0.00030 -0.00031 -0.00005 -0.00022 0.00005 0.00012 0.00004 0.00013 0.00005 0.00000 0.00001 0.00005 0.00000 0.00015 -0.00043 0.00006 0.00013 -0.00015 0.00005 0.00005 0.00016 -0.00003 -0.00006 -0.00010 -0.00002 0.00000 -0.00007 -0.00003 -0.00005 0.00001 -0.00003 0.00001 -0.00001 0.00009 -0.00006 0.00000 0.00009 -0.00004 0.00029 -0.00012 -0.00029 0.00007 0.00001 0.00007 -0.00005 -0.00009 -0.00039 0.00039 0.00009 0.00005 -0.00006 0.00011 0.00019 0.00022 -0.00042 -0.00005 -0.00015 -0.00014 0.00033 -0.00007 -0.00025 0.00043 -0.00004 -0.00018 -0.00007 0.00007 0.00012 0.00010 0.00019 0.00006 -0.00024 -0.00020 -0.00015 0.00011 0.00004 0.00012 0.00009 -0.00001 -0.00001 0.00002 0.00015 -0.00021 0.00006 0.00027 -0.00074 0.00050 -0.00051 0.00041 0.00033 0.00017 0.00009 0.00117 0.00269 -0.00067 0.00085 -0.00146 -0.00138 0.00035 0.00043 0.00228 0.00188 0.00207 0.00208 0.00169 0.00187 0.00229 0.00190 0.00208 -0.00073 -0.00108 -0.00116 -0.00065 -0.00100 -0.00108 -0.00053 -0.00088 -0.00096 0.00135 0.00239 0.00102 0.00207 0.00092 0.00197 -0.00159 -0.00316 -0.00137 -0.00294 -0.00125 -0.00282 -0.00125 -0.00120 -0.00117 -0.00112 -0.00106 -0.00104 -0.00078 -0.00072 -0.00070 -0.00033 -0.00068 -0.00005 -0.00039 -0.00023 -0.00058 0.00012 -0.00006 0.00003 -0.00009 -0.00026 -0.00018 0.00015 -0.00003 0.00006 0.00022 -0.00051 0.00058 -0.00015 -0.00020 0.00006 0.00012 0.00005 0.00014 0.00005 0.00000 0.00003 0.00006 0.00000 0.00008 -0.00044 0.00007 0.00013 -0.00017 0.00006 0.00007 0.00012 -0.00002 -0.00005 -0.00010 -0.00002 0.00001 -0.00008 -0.00002 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-0.00005 0.00004 -0.00011 -0.00028 -0.00020 0.00018 0.00002 0.00010 0.00026 -0.00021 0.00027 -0.00020 3.74514 2.37084 2.37643 2.37137 2.66747 2.65307 1.93791 2.65760 2.66491 1.93800 2.93353 3.02766 2.90752 2.91300 2.92285 2.08716 2.09077 2.85596 2.08821 2.09075 2.91735 2.09335 2.09228 2.55474 2.09018 2.09016 2.08798 2.06481 2.07286 2.21831 2.03993 2.02018 2.22431 2.04345 2.01491 1.92681 1.91870 1.92754 1.90680 1.79304 1.98731 1.99759 1.87894 1.88053 1.90818 1.90408 1.89185 2.03261 1.90594 1.83229 1.91456 1.89510 1.87604 2.09818 2.15238 2.03203 2.10167 2.14338 2.03540 1.94454 1.91546 1.91496 1.90626 1.90461 1.87671 2.00015 2.07389 2.20777 1.93870 1.93636 1.94065 1.88359 1.88105 1.88103 2.15029 2.13842 1.99417 2.14216 2.08680 2.05422 -2.92164 0.25569 0.11005 -2.99580 3.09838 -0.01694 0.06561 -3.04971 3.07045 -0.14829 -0.03506 3.02938 3.12633 -0.04134 -0.05083 3.06469 -3.06925 1.08884 -0.94824 1.10905 -1.01604 -3.05313 -1.09831 3.05978 1.02270 -1.14536 2.95811 0.95095 0.96663 -1.21309 3.06294 3.08225 0.90253 -1.10463 0.59326 -2.58530 -1.52366 1.58097 2.76649 -0.41207 -0.68784 2.53292 1.36723 -1.69520 -2.85632 0.36443 3.13953 1.02597 -1.03251 -1.03465 3.13498 1.07649 1.03149 -1.08206 -3.14055 -1.62411 1.57477 0.55123 -2.53307 2.59675 -0.48755 -1.05319 1.04196 3.13518 1.06572 -3.12231 -1.02909 3.11280 -1.07523 1.01799 0.03889 -3.10490 3.12102 -0.02277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000026 0.007708 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.123075e-07 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 12 13 14 14 14 16 16 13 10 11 15 10 15 23 11 15 24 8 9 10 11 12 17 18 13 19 20 14 21 22 16 25 26 27 28 29 1.9819 1.2546 1.2575 1.2549 1.4115 1.4039 1.0255 1.4063 1.4102 1.0255 1.5523 1.6024 1.5386 1.5414 1.5468 1.1044 1.1064 1.5112 1.105 1.1064 1.5439 1.1078 1.1072 1.352 1.1061 1.1061 1.1049 1.0927 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 15 11 11 15 8 8 8 9 9 10 7 7 7 12 12 17 7 7 7 13 13 19 2 2 5 3 3 6 8 8 8 14 14 21 1 1 9 12 12 12 25 25 26 4 4 5 13 13 28 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 15 23 23 15 24 24 9 10 11 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 5 7 7 6 7 7 14 21 22 21 22 22 9 16 16 25 26 27 26 27 27 5 6 6 28 29 29 127.1008 116.8735 115.7513 127.4436 117.0757 115.4486 110.3819 109.9383 110.4543 109.2464 102.7366 113.8626 114.4575 107.6623 107.7698 109.3055 109.0897 108.3917 116.4672 109.1958 104.9711 109.6809 108.6072 107.4895 120.2258 123.3302 116.4091 120.4211 122.8204 116.5958 111.4185 109.7591 109.7242 109.2145 109.1177 107.5202 114.59 118.8225 126.509 111.0899 110.9532 111.1865 107.9193 107.7693 107.7694 123.2023 122.5225 114.2563 122.7275 119.5786 117.6939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 15 15 23 23 10 10 23 23 15 15 24 24 11 11 24 24 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 17 17 17 18 18 18 7 7 19 19 20 20 8 8 8 21 21 21 22 22 22 1 1 9 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 2 5 2 5 2 5 3 6 3 6 3 6 14 21 22 14 21 22 14 21 22 1 16 1 16 1 16 25 26 27 25 26 27 25 26 27 28 29 28 -167.4044 14.6741 6.2868 -171.6347 177.4823 -0.9689 3.7301 -174.7211 175.8713 -8.6352 -1.9629 173.5306 179.2292 -2.3078 -2.9065 175.5565 -175.9981 62.2672 -54.4609 63.415 -58.3197 -175.0477 -63.0688 175.1965 58.4684 -65.5707 169.5608 54.568 55.4295 -69.4391 175.5681 176.6424 51.7739 -63.2189 33.9011 -148.2484 -87.3686 90.4819 158.4394 -23.7101 -39.3322 145.2923 78.4034 -96.9721 -163.5933 21.0312 179.9508 58.85 -59.0936 -59.2186 179.6806 61.737 59.1406 -61.9603 -179.9039 -93.0181 90.2652 31.6036 -145.1131 148.8103 -27.9064 -60.3504 59.7025 179.6304 61.068 -178.8791 -58.9512 178.34 -61.6071 58.3208 2.2137 -177.8854 178.8058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.02259999999984 AuxInfo=1/0/N:14,16,12,8,9,13,10,11,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:2.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:29BrO1O1O1NNCCCC3C3CC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s8;s1s9;s12;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.158355 0.000000 5.922857 4.695747 0.000000 5.748541 4.588751 4.588626 0.000000 3.951870 2.294112 4.034541 2.298997 0.000000 5.306780 4.034512 2.293973 2.298953 2.345691 0.000000 3.694170 2.424879 2.424905 4.115582 2.453448 2.453530 0.000000 4.376022 2.814871 2.814891 5.495242 3.711711 3.711619 1.535635 0.000000 2.862037 3.176593 3.176242 4.663602 3.197252 3.197452 1.539180 2.507809 0.000000 3.334881 1.230782 3.681120 3.596034 1.386899 2.817043 1.525408 2.500163 2.463999 0.000000 4.982595 3.681087 1.230698 3.596023 2.817073 1.386914 1.525456 2.500071 2.463936 2.563128 0.000000 5.539759 3.150933 3.205505 5.668473 4.006323 4.027544 2.519084 1.521747 3.867537 2.974482 3.005916 0.000000 1.872590 3.089579 4.501908 5.744853 3.933026 4.563715 2.520274 2.925135 1.498535 2.954817 3.818941 4.334445 0.000000 6.503937 4.258775 4.325989 7.180573 5.474868 5.500779 3.870426 2.506290 5.013577 4.355472 4.391259 1.520298 5.216341 0.000000 4.921531 3.588666 3.588674 1.232143 1.389656 1.389747 2.889123 4.266096 3.567715 2.483958 2.484035 4.522067 4.678910 6.041902 0.000000 2.812265 3.890821 5.017559 6.979682 5.106655 5.576277 3.324830 3.111663 2.493978 3.958002 4.598420 4.530052 1.339748 5.040454 5.857902 0.000000 3.927739 2.597332 3.879337 6.136986 4.105850 4.583150 2.196778 1.094261 2.782186 2.742048 3.471389 2.098338 2.596467 2.658430 4.920986 2.526232 0.000000 4.964145 3.875609 2.596697 6.130581 4.576629 4.100028 2.184623 1.097668 2.754219 3.465068 2.736431 2.154342 3.255276 2.729838 4.914481 3.160586 1.765823 0.000000 2.854955 3.567855 3.581350 4.064093 2.973829 2.982458 2.189000 3.476292 1.098767 2.718713 2.728628 4.695151 2.145201 5.963280 3.145871 3.330310 3.793727 3.772179 0.000000 3.726441 4.171096 2.917811 5.301289 4.120568 3.541719 2.170352 2.787844 1.099938 3.428778 2.628318 4.194079 2.128392 5.192712 4.235664 2.659742 3.191037 2.583102 1.737209 0.000000 6.226969 3.851082 2.635743 5.371003 4.116162 3.605743 2.783552 2.171897 4.205541 3.379498 2.667639 1.095153 4.978601 2.131547 4.301039 5.282193 3.031106 2.519929 4.910783 4.404424 0.000000 5.401098 2.562697 3.897622 5.359681 3.570411 4.129487 2.775777 2.179667 4.189209 2.622598 3.403516 1.094713 4.541512 2.128989 4.290347 4.901387 2.471954 3.078509 4.887232 4.751575 1.758073 0.000000 4.121328 2.503678 5.040018 2.505919 1.016204 3.254302 3.373588 4.522009 4.010598 2.053158 3.828769 4.712690 4.510402 6.114572 2.053385 5.700509 4.761529 5.460141 3.711180 5.002843 4.896169 4.090523 0.000000 6.227092 5.039977 2.503575 2.505817 3.254314 1.016237 3.373740 4.521931 4.010926 3.828756 2.053240 4.744051 5.445442 6.154881 2.053488 6.419598 5.465965 4.757139 3.723229 4.162267 4.138394 4.920417 4.074628 0.000000 6.940754 5.042358 4.204089 7.689922 6.110518 5.784720 4.194634 2.764914 5.169443 4.991977 4.548312 2.169344 5.438738 1.094787 6.530154 5.103357 3.028289 2.532340 6.166678 5.114975 2.493027 3.052614 6.852162 6.341989 0.000000 6.205181 4.133284 5.099173 7.680002 5.752372 6.127063 4.190402 2.773862 5.158023 4.509071 5.019701 2.169942 5.040774 1.094681 6.521584 4.708705 2.466965 3.097252 6.149029 5.422104 3.054889 2.488751 6.294712 6.881563 1.775172 0.000000 7.391045 4.857806 4.933099 7.537981 5.962720 5.993076 4.671850 3.458737 5.945649 4.982070 5.022039 2.159057 6.212249 1.094638 6.482656 6.104028 3.663416 3.733303 6.832097 6.164381 2.449239 2.448649 6.526991 6.575147 1.771110 1.770890 0.000000 2.960204 4.372894 6.081290 7.816317 5.846099 6.565199 4.280967 3.975010 3.489054 4.684995 5.630169 5.275656 2.120686 5.615453 6.725486 1.085241 3.183904 4.082666 4.220496 3.717918 6.130676 5.547072 6.312819 7.440142 5.723759 5.092247 6.653963 0.000000 3.829401 4.455707 4.628964 7.318749 5.558970 5.629464 3.417674 2.907403 2.739748 4.381418 4.478459 4.319197 2.118897 4.663450 6.151428 1.085061 2.502377 2.590765 3.704618 2.516691 4.983065 4.914479 6.275610 6.383891 4.506777 4.435277 5.756787 1.849606 0.000000 0.5029460 0.3385919 0.2540642 -10.07743 -10.04623 -10.04217 -9.96929 -9.95978 -9.94263 -9.91363 -9.89991 -9.88785 -9.87777 -1.03553 -1.00926 -1.00574 -0.91776 -0.87997 -0.81640 -0.77838 -0.71673 -0.69850 -0.65547 -0.64582 -0.62831 -0.62045 -0.55410 -0.54805 -0.52573 -0.50882 -0.48028 -0.46912 -0.44694 -0.43010 -0.42992 -0.41667 -0.41304 -0.40368 -0.39794 -0.39525 -0.37996 -0.36302 -0.35795 -0.35074 -0.33778 -0.33346 -0.31435 -0.30270 -0.29238 -0.28942 -0.27806 -0.27454 -0.27301 -0.26269 -0.25787 -0.23253 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1.00468 -0.51956 0.39692 0.72620 0.53674 -0.42508 -0.38597 0.25588 -0.17583 -0.83005 0.78607 -0.63738 -0.49881 0.16016 -0.02242 0.51670 0.19473 -0.38589 0.40850 -0.28987 -0.24881 0.36466 0.32817 -0.54066 0.26005 0.10098 -0.26780 0.00189 0.17873 0.26286 0.38618 0.41413 0.25887 -1.86499 -0.63691 1.48178 0.96244 -1.52637 -0.31719 0.11883 0.26641 0.15118 0.51255 -0.22644 -0.24545 -0.43505 0.30536 -0.26727 0.15452 -0.61639 -0.67212 -0.19992 -0.39833 -0.05998 0.58585 -0.02262 -0.54752 -0.62607 0.20973 -0.45486 -0.80894 0.39282 0.35744 0.17315 -1.13438 1.08987 -3.00998 -1.16504 -1.67314 0.44329 -0.42216 0.06042 -0.79421 0.02169 0.03710 -0.14061 0.51150 -0.04475 0.03099 -0.02460 -0.02962 -0.00408 -0.00344 -0.01798 0.06818 0.10652 0.03352 0.00258 0.02222 -0.00883 0.01253 -0.00691 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21249 0.79564 1.35725 1.08540 1.24322 0.50417 0.27070 0.41016 0.02968 0.02381 0.02042 1.13249 0.85913 0.97468 0.85992 1.20253 1.06256 1.12566 0.33726 0.34658 0.26998 1.13248 0.85916 0.97489 0.84927 1.31250 1.03278 1.04750 0.42715 0.26095 0.28562 1.13249 0.85920 0.97571 0.83988 1.06063 1.11521 1.21892 0.22082 0.37378 0.41027 1.15913 0.83103 0.83151 0.71292 0.99154 1.11535 1.04376 0.03042 0.38960 0.25564 1.15913 0.83105 0.83295 0.70470 1.00643 1.08635 1.05808 0.11405 0.29777 0.27145 1.17425 0.81381 0.72847 0.53668 0.89517 0.88092 0.86167 0.04899 -0.02961 -0.05087 1.17423 0.81413 0.72316 0.65712 0.87830 0.88398 0.92813 0.13775 0.08197 0.15266 1.17423 0.81400 0.72291 0.69135 0.90527 0.88642 0.90117 0.20081 0.13550 0.17964 1.17447 0.81392 0.78822 0.25529 0.84184 0.77042 0.89614 0.03912 0.16316 0.11071 1.17448 0.81391 0.78962 0.23719 0.87519 0.81910 0.81290 0.12043 0.09155 0.13520 1.17421 0.81421 0.72203 0.61530 0.89539 0.88523 0.91175 0.13369 0.09405 0.15633 1.17449 0.81392 0.75465 0.51501 0.94809 0.79441 0.80674 0.03223 0.00661 0.11952 1.17421 0.81432 0.72549 0.68253 0.89135 0.90925 0.92481 0.16847 0.19475 0.22525 1.17438 0.81442 0.79519 0.10508 0.88203 0.81794 0.83771 0.08182 0.15710 0.18948 1.17438 0.81416 0.75260 0.60060 0.93116 0.88258 0.82619 0.12521 0.22068 0.24721 0.51368 0.23084 0.51364 0.26380 0.51383 0.21656 0.51046 0.19981 0.52046 0.25522 0.51958 0.24857 0.48384 0.14759 0.48446 0.14823 0.51536 0.27076 0.51515 0.26997 0.51561 0.26266 0.51326 0.24252 0.51458 0.24054 -0.8170 0.4231 -1.1223 1.4512 -108.0436 -109.4598 -106.2839 0.8126 2.8018 4.0296 -0.1145 -1.5307 1.6452 0.8126 2.8018 4.0296 -10.4846 69.1243 -10.1369 28.3221 44.0805 -23.7744 36.2103 14.4845 16.0648 -3.2362 -2381.7327 -2225.3790 -759.1338 39.5309 -30.4601 -113.8078 -5.3646 42.0634 17.7231 -743.3476 -454.8959 -503.3259 -20.3459 10.3585 -54.4753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.02259999999984 AuxInfo=1/0/N:14,16,12,8,9,13,10,11,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:2.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:29BrO1O1O1NNCCCC3C3CC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s8;s1s9;s12;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.478488 0.000000 5.919954 4.815891 0.000000 5.721541 4.643808 4.649598 0.000000 4.001089 2.312814 4.099931 2.339882 0.000000 5.282147 4.078240 2.312990 2.337946 2.363524 0.000000 3.857615 2.462163 2.461388 4.222921 2.508240 2.508927 0.000000 4.748025 2.879485 2.915862 5.568455 3.759237 3.750591 1.552313 0.000000 2.950374 3.292096 3.087518 4.874244 3.343603 3.297505 1.602404 2.590365 0.000000 3.511877 1.254562 3.747739 3.659233 1.411490 2.839264 1.538557 2.530950 2.561288 0.000000 4.994497 3.737006 1.257487 3.656696 2.847055 1.406325 1.541425 2.541264 2.456176 2.581078 0.000000 6.001260 3.325179 3.399691 5.748213 4.119875 4.090079 2.605853 1.546798 4.003140 3.104155 3.112351 0.000000 1.981945 3.259126 4.528081 5.878106 4.034769 4.646762 2.647665 3.201940 1.511246 3.075016 3.872215 4.664689 0.000000 7.053333 4.459483 4.536258 7.282976 5.612815 5.585172 3.962878 2.553464 5.139482 4.502952 4.512812 1.543853 5.577502 0.000000 4.910845 3.626244 3.641926 1.254850 1.403919 1.410177 2.970975 4.322193 3.738703 2.520712 2.525432 4.603795 4.791136 6.147357 0.000000 2.887808 4.010158 5.237246 7.163244 5.222177 5.772790 3.525949 3.510540 2.557880 4.081945 4.796772 4.970190 1.351951 5.531144 6.029529 0.000000 4.340592 2.611976 3.952130 6.182597 4.112184 4.595604 2.160979 1.104449 2.805877 2.723735 3.479700 2.177608 2.849056 2.783513 4.945037 2.883220 0.000000 5.257207 3.929065 2.639892 6.189819 4.605659 4.116817 2.163786 1.106352 2.742157 3.473984 2.739084 2.176225 3.459201 2.780292 4.954079 3.562769 1.793008 0.000000 2.910393 3.770531 3.310651 4.296193 3.181868 2.996168 2.225587 3.532035 1.105043 2.872193 2.592977 4.806266 2.151703 6.070452 3.323375 3.367833 3.838827 3.703548 0.000000 3.848550 4.208992 2.779466 5.595120 4.277172 3.707721 2.169751 2.712162 1.106403 3.476505 2.630399 4.152373 2.138929 5.106469 4.465753 2.718081 3.056941 2.398851 1.783289 0.000000 6.584616 4.012964 2.836813 5.419573 4.214311 3.640549 2.851925 2.185924 4.300806 3.493431 2.762639 1.107762 5.248099 2.176305 4.357185 5.690293 3.094266 2.523465 4.946960 4.347721 0.000000 5.884739 2.745512 4.084683 5.416742 3.675951 4.177082 2.853024 2.185041 4.344445 2.756011 3.499374 1.107181 4.871286 2.174619 4.352228 5.293809 2.523460 3.093135 5.052395 4.743360 1.786459 0.000000 4.165446 2.514675 5.120947 2.540565 1.025495 3.281782 3.432219 4.575250 4.164170 2.086270 3.870511 4.838819 4.605647 6.269154 2.067278 5.776484 4.772580 5.497986 3.959112 5.168774 5.012227 4.212208 0.000000 6.161115 5.095555 2.515913 2.529447 3.279124 1.025542 3.435816 4.569595 4.097508 3.862144 2.083847 4.805031 5.515742 6.237348 2.069589 6.624566 5.491535 4.783128 3.692210 4.335975 4.169753 4.968097 4.108169 0.000000 7.440246 5.226009 4.397236 7.796046 6.240725 5.868336 4.275958 2.819907 5.256243 5.123677 4.661160 2.199050 5.765749 1.106083 6.636293 5.598942 3.154492 2.591473 6.210032 4.986644 2.536605 3.102938 6.998059 6.424726 0.000000 6.819657 4.323435 5.285808 7.791234 5.886206 6.212267 4.270586 2.812650 5.284145 4.646680 5.128316 2.197321 5.415652 1.106084 6.629626 5.185330 2.587813 3.142634 6.286997 5.327450 3.103233 2.536316 6.445085 6.966972 1.788765 0.000000 7.967752 5.096960 5.190445 7.655563 6.135836 6.102620 4.794139 3.520224 6.100870 5.168184 5.179984 2.199376 6.593222 1.104900 6.611307 6.602137 3.797297 3.797116 6.970354 6.108017 2.523804 2.518009 6.721120 6.680895 1.786103 1.786106 0.000000 3.011594 4.506696 6.319552 7.941544 5.926489 6.733510 4.486596 4.426181 3.553716 4.806480 5.825758 5.798499 2.149188 6.243559 6.852773 1.092669 3.635258 4.550663 4.253731 3.789240 6.608585 6.017903 6.342739 7.614322 6.364068 5.737921 7.290345 0.000000 3.918161 4.510883 4.935895 7.577742 5.701307 5.905499 3.615664 3.247619 2.804763 4.486508 4.744445 4.685197 2.120135 5.043570 6.386739 1.096898 2.718125 2.999076 3.751335 2.561477 5.364822 5.213561 6.373466 6.689966 4.921544 4.746262 6.144311 1.873807 0.000000 0.4813961 0.3139103 0.2388133 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7381 NPrTT= 37216 LenC2= 6950 LenP2D= 23421. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 1.82D-03 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -736.033298253040 -735.645590906540 0.387707346500 -736.345317921673 -0.699727015133 -736.507894220679 -0.162576299006 -736.515892979241 -0.007998758562 -736.519018763732 -0.003125784491 -736.519407747518 -0.000388983786 -736.519429139847 -0.000021392329 -736.519435244151 -0.000006104304 -736.519436464570 -0.000001220419 -736.519436552415 -0.000000087844 -736.519436555591 -0.000000003177 -736.519436556891 -0.000000001299 -736.519436557132 -0.000000000242 -736.519436557142 -0.000000000010 -736.519436557180 -0.000000000038 -736.519436557 16 7.253138093361e+02 -4.004298411445e+03 1.397523079628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157950206. IVT= 126133 IEndB= 126133 NGot= 4160749568 MDV= 4006121605 LenX= 4006121605 LenY= 4006086195 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.21449349e-01 1.66450109e-01 -4.41530128e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005161184 -0.032411656 0.018226961 -0.017195415 -0.006088116 0.029000326 -0.002691901 0.025753070 -0.026646584 0.034065449 -0.010018425 0.003651851 0.000865803 -0.004666290 0.006651961 0.003582582 0.004890347 -0.007277747 -0.011072634 0.011417569 0.004643705 0.002572581 0.008270795 0.010683496 0.004548382 -0.014145458 -0.015015994 0.006932058 0.011042088 -0.021894624 -0.006875249 -0.020620261 0.018784905 0.001024192 0.012051586 0.000747808 -0.001481943 0.014270476 -0.021054089 -0.001868811 0.005225943 0.002434944 -0.011943927 0.002587818 0.000570957 -0.014185982 -0.005499430 -0.000479343 -0.000046950 -0.008744944 -0.000355963 0.001945582 0.000660914 -0.005851814 0.004367339 -0.003878894 0.001456022 -0.003346388 0.006110657 -0.001216606 0.006290567 0.003429459 -0.004203370 0.002333581 -0.005915925 0.005171439 0.004498319 -0.004633335 0.005409082 0.007592722 0.001662683 -0.003201346 -0.003317988 0.003195803 -0.005752072 -0.006070942 -0.003152186 0.003013698 -0.000541012 0.006163206 0.004095623 -0.005415530 -0.002261580 0.002422778 0.000274329 0.005304086 -0.004016004 0.034065449 0.010571083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -736.538474303031 -736.538510502350 -0.000036199319 -736.538510417920 0.000000084430 -736.538510690507 -0.000000272588 -736.538510792409 -0.000000101902 -736.538510805175 -0.000000012765 -736.538510805743 -0.000000000568 -736.538510805786 -0.000000000043 -736.538510805810 -0.000000000024 -736.538510805822 -0.000000000013 -736.538510806 10 7.242615664559e+02 -3.948300164528e+03 1.370170338226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157950206. IVT= 126133 IEndB= 126133 NGot= 4160749568 MDV= 4006121605 LenX= 4006121605 LenY= 4006086195 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784166 -18.782719 -18.780484 -14.081343 -14.078228 -10.079119 -10.050968 -10.047421 -9.983296 -9.973322 -9.953489 -9.925798 -9.912560 -9.901624 -9.888034 -1.021098 -0.995210 -0.991973 -0.906717 -0.869787 -0.800310 -0.767557 -0.713364 -0.698741 -0.653092 -0.644015 -0.620672 -0.618523 -0.555917 -0.541742 -0.525633 -0.505677 -0.474735 -0.462822 -0.444366 -0.427014 -0.422632 -0.415053 -0.412991 -0.404606 -0.394409 -0.390380 -0.379709 -0.367499 -0.352209 -0.350294 -0.337416 -0.335018 -0.313432 -0.302629 -0.296567 -0.292868 -0.277297 -0.273275 -0.271474 -0.261694 -0.257837 -0.235092 -0.232074 -0.107456 -0.071897 -0.061451 -0.057290 -0.015702 0.022865 0.040859 0.046687 0.052643 0.069449 0.079431 0.080335 0.090112 0.104037 0.108019 0.115871 0.118890 0.125440 0.132458 0.138775 0.141129 0.149719 0.165633 0.166590 0.172009 0.175952 0.189864 0.193930 0.198649 0.215257 0.219867 0.228034 0.236669 0.252311 0.252989 0.264864 0.271863 0.278294 0.297064 0.300010 0.305920 0.312385 0.318446 0.319387 0.329110 0.336544 0.358378 0.369707 0.380721 0.382606 0.395325 0.405417 0.412669 0.423499 0.431753 0.440757 0.449570 0.463948 0.474278 0.485188 0.488777 0.495001 0.501231 0.509490 0.536536 0.539001 0.557463 0.567555 0.572133 0.609099 0.637637 0.654456 0.679953 0.694765 0.706891 0.712931 0.749879 0.783776 0.793823 0.801917 0.819276 0.831894 0.849265 0.858563 0.876254 0.880300 0.889336 0.907004 0.928573 0.959562 0.974276 0.996760 1.020147 1.049643 1.062404 1.080345 1.087762 1.100920 1.143745 1.165913 1.186545 1.195877 1.197312 1.235381 1.255192 1.280624 1.401413 1.449274 1.465607 1.610929 1.709191 1.751702 7.342278 22.296159 22.359212 22.450468 22.473788 22.541117 22.606223 22.636618 22.644857 22.665683 22.676661 31.426807 31.454322 41.498307 41.534093 41.554128 29.116694 29.117419 29.116413 22.043157 22.042973 15.959052 15.956002 15.956236 15.958191 15.956597 15.956166 15.955295 15.956877 15.958215 15.957561 2.289707 2.561554 2.590130 2.347083 2.211981 1.282009 1.179955 1.214639 1.363959 1.803120 1.582346 1.868479 1.448232 1.441505 1.405748 1.402225 1.394531 1.559906 1.219071 1.074016 1.237374 1.346428 1.516923 2.321574 1.411045 2.317325 1.629330 1.765324 1.140883 1.337735 1.611445 1.155621 1.212760 1.275632 1.107037 1.194296 1.099650 2.057210 2.244583 2.351197 0.805718 2.197178 1.563153 1.984318 2.189631 2.148863 1.398967 1.516038 2.293208 0.899975 0.533611 0.803357 0.748309 1.209232 1.416034 0.980972 1.157762 1.574804 1.533432 1.452252 1.551207 2.242423 1.244699 1.053883 2.017190 1.325600 1.328246 1.363083 1.495425 1.219835 1.609160 0.949967 1.281637 1.354721 1.665785 1.750270 1.540528 1.528064 1.772922 1.236002 1.673911 1.684339 1.376934 1.453574 1.952083 1.529367 1.380948 1.493082 1.455325 1.631073 1.826711 2.238456 1.719300 1.881915 1.864548 3.042661 2.063785 2.326984 2.378441 3.172642 1.413385 1.969533 2.058544 2.589091 2.527261 2.080284 2.206935 2.573686 1.869727 1.924847 2.347973 2.513223 1.975345 1.894031 2.308046 2.284127 2.420524 1.916953 2.455748 2.751655 2.677287 2.618552 2.841463 2.738765 2.851918 2.708635 2.594049 2.674553 2.647358 2.910523 3.110249 2.722198 2.954826 2.879227 2.910454 2.972771 3.030391 2.816858 2.617432 2.654335 2.774198 2.662935 2.659400 2.798395 2.732810 2.709662 2.859370 2.760935 2.902108 2.926701 3.794356 3.131811 3.416071 5.111472 5.218059 5.264167 3.359645 57.399653 57.397025 57.400218 57.398865 57.411101 57.409302 57.395422 57.386448 57.383885 57.387078 80.073770 80.075627 105.846311 105.841139 105.840363 7.242615664559D+02 PT1793.900S 2017-05-24T17:05:51.000+02:00 Mulliken charges: 1 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 Br O O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.047069 -0.170811 -0.182315 -0.206897 -0.360894 -0.361959 0.140538 -0.431423 -0.611296 0.146721 0.130436 -0.402178 0.034342 -0.710436 0.144837 -0.574771 0.255475 0.222556 0.269606 0.289735 0.224317 0.231852 0.368574 0.367311 0.213878 0.214886 0.221737 0.244226 0.244885 0.00000 -10.07912 -10.05097 -10.04742 -9.98330 -9.97332 -9.95349 -9.92580 -9.91256 -9.90162 -9.88803 -1.02110 -0.99521 -0.99197 -0.90672 -0.86979 -0.80031 -0.76756 -0.71336 -0.69874 -0.65309 -0.64401 -0.62067 -0.61852 -0.55592 -0.54174 -0.52563 -0.50568 -0.47473 -0.46282 -0.44437 -0.42701 -0.42263 -0.41505 -0.41299 -0.40461 -0.39441 -0.39038 -0.37971 -0.36750 -0.35221 -0.35029 -0.33742 -0.33502 -0.31343 -0.30263 -0.29657 -0.29287 -0.27730 -0.27328 -0.27147 -0.26169 -0.25784 -0.23509 -0.23207 -0.10746 -0.07190 -0.06145 -0.05729 -0.01570 0.02286 0.04086 0.04669 0.05264 0.06945 0.07943 0.08033 0.09011 0.10404 0.10802 0.11587 0.11889 0.12544 0.13246 0.13877 0.14113 0.14972 0.16563 0.16659 0.17201 0.17595 0.18986 0.19393 0.19865 0.21526 0.21987 0.22803 0.23667 0.25231 0.25299 0.26486 0.27186 0.27829 0.29706 0.30001 0.30592 0.31238 0.31845 0.31939 0.32911 0.33654 0.35838 0.36971 0.38072 0.38261 0.39533 0.40542 0.41267 0.42350 0.43175 0.44076 0.44957 0.46395 0.47428 0.48519 0.48878 0.49500 0.50123 0.50949 0.53654 0.53900 0.55746 0.56755 0.57213 0.60910 0.63764 0.65446 0.67995 0.69477 0.70689 0.71293 0.74988 0.78378 0.79382 0.80192 0.81928 0.83189 0.84926 0.85856 0.87625 0.88030 0.88934 0.90700 0.92857 0.95956 0.97428 0.99676 1.02015 1.04964 1.06240 1.08034 1.08776 1.10092 1.14374 1.16591 1.18654 1.19588 1.19731 1.23538 1.25519 1.28062 1.40141 1.44927 1.46561 1.61093 1.70919 1.75170 7.34228 22.29616 22.35921 22.45047 22.47379 22.54112 22.60622 22.63662 22.64486 22.66568 22.67666 31.42681 31.45432 41.49831 41.53409 41.55413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78417 -18.78272 -18.78048 -14.08134 -14.07823 -10.07912 -10.05097 -10.04742 -9.98330 -9.97332 -9.95349 -9.92580 -9.91256 -9.90162 -9.88803 -1.02110 -0.99521 -0.99197 -0.90672 -0.86979 -0.80031 -0.76756 -0.71336 -0.69874 -0.65309 -0.64401 -0.62067 -0.61852 -0.55592 -0.54174 -0.52563 -0.50568 -0.47473 -0.46282 -0.44437 -0.42701 -0.42263 -0.41505 -0.41299 -0.40461 -0.39441 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1.25519 1.28062 1.40141 1.44927 1.46561 1.61093 1.70919 1.75170 7.34228 22.29616 22.35921 22.45047 22.47379 22.54112 22.60622 22.63662 22.64486 22.66568 22.67666 31.42681 31.45432 41.49831 41.53409 41.55413 0.00002 -0.00001 0.00007 0.00003 0.00010 -0.00001 -0.00017 -0.00004 0.00013 0.00003 -0.00026 -0.00021 -0.00006 -0.00003 -0.00005 0.00116 -0.00099 0.00272 0.00075 -0.00017 0.24324 0.34552 0.29192 0.28760 0.02409 -0.01658 0.01090 0.00963 0.05672 -0.04540 -0.01197 -0.11989 -0.00906 0.08580 -0.09095 0.00541 -0.02120 -0.00848 0.00654 0.03399 0.00880 0.02518 -0.01200 0.00346 0.03037 0.01638 -0.02654 -0.04565 -0.00020 0.00066 0.00019 -0.00002 0.00068 0.00272 0.00066 -0.00198 0.00032 0.00164 -0.00071 -0.00643 -0.02502 -0.15011 0.10863 -0.00655 0.00023 0.00264 0.00798 0.02649 -0.02357 -0.02688 -0.01175 0.02416 0.01100 -0.01725 0.05440 0.00316 -0.00349 -0.02846 0.00402 0.00136 -0.01914 0.03849 0.02372 -0.02098 0.00482 0.02940 -0.00850 0.01053 -0.07277 0.03023 0.00788 0.01195 0.02802 -0.03302 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-0.00635 0.00446 -0.01832 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21498 0.78301 1.32224 1.05475 1.28496 0.50294 0.27794 0.48233 0.02726 0.02270 0.02184 1.13254 0.85910 0.97693 0.86981 1.20207 1.05799 1.10969 0.35035 0.35577 0.27667 1.13254 0.85912 0.97689 0.86008 1.31376 1.02135 1.03617 0.44088 0.28848 0.27777 1.13255 0.85915 0.97866 0.85060 1.04561 1.11621 1.21134 0.22838 0.38299 0.41199 1.15918 0.83104 0.83112 0.72788 0.97660 1.10437 1.04416 0.03744 0.38520 0.27426 1.15918 0.83105 0.83202 0.72073 0.99433 1.08353 1.04689 0.11865 0.32187 0.26510 1.17435 0.81383 0.72637 0.57217 0.88063 0.86592 0.84506 0.04405 -0.00220 -0.02073 1.17429 0.81417 0.72327 0.66799 0.86736 0.87025 0.92578 0.14252 0.07341 0.14153 1.17431 0.81403 0.72420 0.70388 0.90781 0.87580 0.87538 0.22257 0.10090 0.14613 1.17456 0.81394 0.78957 0.28690 0.82597 0.76256 0.88333 0.03269 0.16120 0.10595 1.17456 0.81390 0.79028 0.27368 0.86314 0.79038 0.81691 0.09862 0.11306 0.11484 1.17427 0.81425 0.72187 0.62949 0.88774 0.86785 0.90526 0.13421 0.08392 0.15281 1.17464 0.81392 0.75943 0.52321 0.93041 0.75625 0.79322 -0.00433 0.00914 0.18217 1.17425 0.81436 0.72426 0.69435 0.88297 0.89966 0.91974 0.16941 0.19281 0.22661 1.17446 0.81444 0.79613 0.13021 0.87253 0.80587 0.82550 0.07307 0.16256 0.18888 1.17442 0.81421 0.75440 0.61152 0.92089 0.90280 0.79760 0.10801 0.23504 0.24719 0.50971 0.24558 0.51022 0.28037 0.50986 0.22487 0.50584 0.21975 0.51429 0.27228 0.51382 0.26529 0.47949 0.15097 0.47994 0.15184 0.51058 0.27613 0.51030 0.27434 0.51078 0.26772 0.50819 0.23997 0.50800 0.25595 Mulliken charges: 1 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 Br O O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.005050 -0.190928 -0.207016 -0.217466 -0.371241 -0.373361 0.100534 -0.400556 -0.544990 0.163337 0.150628 -0.371682 0.061952 -0.698421 0.156339 -0.566075 0.244709 0.209411 0.265266 0.274407 0.213431 0.220883 0.369544 0.368224 0.213285 0.215357 0.221494 0.251841 0.236045 0.00000 -5.69855196e-01 3.78094574e-01 -4.14857288e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4484 0.9610 -1.0545 2.0331 -107.0520 -109.5476 -108.3529 0.5703 2.8928 4.4734 1.2655 -1.2301 -0.0354 0.5703 2.8928 4.4734 -29.1837 95.6155 5.3083 22.8112 45.3614 -24.5089 31.5208 20.9933 20.6972 -4.0410 -2351.3776 -2528.5054 -811.9156 61.7559 -79.3337 -116.8467 -72.2506 6.6451 -41.8265 -775.0388 -463.2869 -568.2246 -33.1538 -1.7732 -58.8856 0 -736.5385108 2.87E-9 5.542E-5 0.9408853,-0.9145791,-0.0263062,0.4239789,2.1507022,3.3258764 C01 [X(C10H13Br1N2O3)] -0.5698552 0.3780946 -0.4148573 @ -0.000021262 0.000012706 -0.000012464 -0.000022025 0.000022949 0.000049256 -0.000014336 0.000056864 -0.000036933 0.000034087 -0.000032017 0.000001218 0.000046605 -0.000014715 0.000085598 0.000092695 0.000048105 0.000009429 -0.000265578 -0.000033626 -0.000048844 0.000053070 0.000093913 0.000107907 0.000223449 0.000101185 -0.000019661 0.000029832 -0.000031110 -0.000080391 0.000014966 -0.000128938 0.000015931 0.000002797 0.000044788 -0.000017230 -0.000087812 0.000013493 0.000051219 -0.000010507 0.000005418 -0.000008143 -0.000047289 0.000069518 0.000023121 0.000029292 -0.000084010 0.000038739 -0.000015773 -0.000039797 -0.000011194 -0.000002871 -0.000032069 -0.000042722 -0.000018952 0.000024250 0.000005814 -0.000045507 -0.000057184 0.000032486 -0.000022302 -0.000034295 -0.000030530 -0.000025331 -0.000006913 -0.000027080 -0.000002397 0.000012386 -0.000003512 -0.000007257 -0.000009694 0.000005658 0.000011978 -0.000022376 -0.000020014 0.000023479 -0.000005646 -0.000030256 -0.000008428 0.000000142 -0.000023968 0.000020419 0.000017706 -0.000000481 0.000034957 0.000008965 -0.000012952 276.02259999999984 AuxInfo=1/0/N:14,16,12,8,9,13,10,11,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:2.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:29BrO1O1O1NNCCCC3C3CC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s8;s1s9;s12;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000056167 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.02259999999984 0 1 AuxInfo=1/0/N:14,16,12,8,9,13,10,11,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:2.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:29BrO1O1O1NNCCCC3C3CC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s8;s1s9;s12;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16890.inp" -scrdir="/scratch/" chk=000056167-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000056167 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 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000097 0.088829 0.026315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.182373e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.3297299525 187 431 187 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.02259999999984 AuxInfo=1/0/N:14,16,12,8,9,13,10,11,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:2.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:29BrO1O1O1NNCCCC3C3CC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s8;s1s9;s12;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.478488 0.000000 5.919955 4.815891 0.000000 5.721541 4.643807 4.649598 0.000000 4.001089 2.312813 4.099932 2.339881 0.000000 5.282147 4.078240 2.312990 2.337946 2.363525 0.000000 3.857615 2.462163 2.461388 4.222921 2.508240 2.508927 0.000000 4.748025 2.879485 2.915861 5.568455 3.759237 3.750590 1.552312 0.000000 2.950374 3.292096 3.087518 4.874244 3.343603 3.297505 1.602404 2.590366 0.000000 3.511878 1.254562 3.747739 3.659232 1.411490 2.839264 1.538557 2.530950 2.561288 0.000000 4.994498 3.737006 1.257487 3.656696 2.847055 1.406325 1.541425 2.541264 2.456176 2.581078 0.000000 6.001260 3.325179 3.399691 5.748214 4.119875 4.090079 2.605854 1.546798 4.003141 3.104155 3.112352 0.000000 1.981945 3.259125 4.528081 5.878105 4.034769 4.646761 2.647665 3.201940 1.511246 3.075017 3.872215 4.664689 0.000000 7.053334 4.459484 4.536257 7.282975 5.612815 5.585171 3.962878 2.553464 5.139482 4.502952 4.512812 1.543852 5.577502 0.000000 4.910845 3.626244 3.641927 1.254850 1.403919 1.410178 2.970975 4.322193 3.738703 2.520712 2.525432 4.603796 4.791136 6.147357 0.000000 2.887808 4.010157 5.237246 7.163244 5.222177 5.772790 3.525950 3.510540 2.557881 4.081946 4.796773 4.970190 1.351951 5.531143 6.029529 0.000000 4.340593 2.611977 3.952130 6.182597 4.112185 4.595604 2.160979 1.104450 2.805878 2.723736 3.479701 2.177607 2.849057 2.783512 4.945038 2.883220 0.000000 5.257208 3.929066 2.639892 6.189819 4.605659 4.116816 2.163786 1.106353 2.742157 3.473984 2.739084 2.176225 3.459201 2.780292 4.954080 3.562769 1.793008 0.000000 2.910394 3.770531 3.310652 4.296192 3.181868 2.996168 2.225587 3.532035 1.105043 2.872193 2.592978 4.806267 2.151704 6.070451 3.323375 3.367834 3.838828 3.703548 0.000000 3.848551 4.208992 2.779465 5.595120 4.277172 3.707720 2.169751 2.712161 1.106403 3.476505 2.630400 4.152373 2.138929 5.106468 4.465753 2.718082 3.056942 2.398850 1.783289 0.000000 6.584616 4.012964 2.836812 5.419573 4.214312 3.640549 2.851925 2.185924 4.300806 3.493431 2.762638 1.107762 5.248098 2.176304 4.357186 5.690293 3.094265 2.523464 4.946960 4.347721 0.000000 5.884739 2.745512 4.084683 5.416742 3.675952 4.177082 2.853024 2.185041 4.344445 2.756011 3.499374 1.107181 4.871286 2.174619 4.352229 5.293809 2.523460 3.093135 5.052395 4.743360 1.786459 0.000000 4.165446 2.514674 5.120947 2.540565 1.025494 3.281782 3.432218 4.575249 4.164169 2.086270 3.870510 4.838819 4.605647 6.269153 2.067278 5.776483 4.772580 5.497986 3.959111 5.168773 5.012226 4.212207 0.000000 6.161115 5.095555 2.515914 2.529447 3.279124 1.025543 3.435817 4.569595 4.097508 3.862144 2.083847 4.805032 5.515742 6.237348 2.069590 6.624566 5.491536 4.783128 3.692210 4.335975 4.169753 4.968098 4.108169 0.000000 7.440247 5.226010 4.397236 7.796046 6.240726 5.868336 4.275958 2.819907 5.256244 5.123677 4.661160 2.199050 5.765750 1.106083 6.636294 5.598942 3.154492 2.591473 6.210032 4.986644 2.536605 3.102938 6.998059 6.424727 0.000000 6.819657 4.323435 5.285807 7.791234 5.886206 6.212266 4.270585 2.812649 5.284145 4.646680 5.128315 2.197320 5.415652 1.106085 6.629626 5.185329 2.587811 3.142634 6.286997 5.327450 3.103233 2.536316 6.445084 6.966971 1.788765 0.000000 7.967752 5.096960 5.190444 7.655562 6.135836 6.102620 4.794139 3.520224 6.100870 5.168184 5.179984 2.199375 6.593222 1.104900 6.611307 6.602137 3.797296 3.797117 6.970354 6.108017 2.523804 2.518009 6.721119 6.680896 1.786103 1.786105 0.000000 3.011594 4.506695 6.319552 7.941544 5.926489 6.733510 4.486596 4.426182 3.553716 4.806481 5.825759 5.798500 2.149189 6.243559 6.852773 1.092669 3.635258 4.550664 4.253732 3.789240 6.608585 6.017902 6.342738 7.614323 6.364068 5.737921 7.290345 0.000000 3.918160 4.510882 4.935895 7.577742 5.701307 5.905499 3.615664 3.247619 2.804763 4.486508 4.744446 4.685197 2.120135 5.043570 6.386739 1.096897 2.718126 2.999077 3.751335 2.561477 5.364821 5.213561 6.373465 6.689966 4.921544 4.746261 6.144311 1.873807 0.000000 C10H13BrN2O3 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 0 276.02259999999984 AuxInfo=1/0/N:14,16,12,8,9,13,10,11,15,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:2.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:29BrO1O1O1NNCCCC3C3CC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s8;s1s9;s12;s4s5s6;s13;s8;s8;s9;s9;s12;s12;s5;s6;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4813961 0.3139103 0.2388132 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7381 NPrTT= 37216 LenC2= 6950 LenP2D= 23421. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 1.82D-03 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -736.061300040454 -735.538024231004 0.523275809450 -736.198668440338 -0.660644209334 -736.530191222758 -0.331522782420 -736.533005446760 -0.002814224002 -736.537910542281 -0.004905095522 -736.538373746374 -0.000463204092 -736.538453001273 -0.000079254899 -736.538476925028 -0.000023923756 -736.538480306940 -0.000003381912 -736.538480442167 -0.000000135226 -736.538480454891 -0.000000012724 -736.538480456684 -0.000000001794 -736.538480457373 -0.000000000689 -736.538480457441 -0.000000000068 -736.538480457433 0.000000000008 -736.538480457 16 7.242616827583e+02 -3.948300140782e+03 1.370170247614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950514. IVT= 126441 IEndB= 126441 NGot= 4160749568 MDV= 4006121297 LenX= 4006121297 LenY= 4006085887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749087 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157832841. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.39D-15 1.11D-09 XBig12= 3.38D+02 8.94D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.39D-15 1.11D-09 XBig12= 1.56D+02 1.86D+00. 87 vectors produced by pass 2 Test12= 8.39D-15 1.11D-09 XBig12= 8.98D-01 8.48D-02. 87 vectors produced by pass 3 Test12= 8.39D-15 1.11D-09 XBig12= 8.17D-04 3.21D-03. 61 vectors produced by pass 4 Test12= 8.39D-15 1.11D-09 XBig12= 1.55D-07 2.97D-05. 8 vectors produced by pass 5 Test12= 8.39D-15 1.11D-09 XBig12= 1.18D-11 3.62D-07. 2 vectors produced by pass 6 Test12= 8.39D-15 1.11D-09 XBig12= 2.30D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.150 -0.158 175.418 16.934 -11.007 114.655 218.399 1.053 348.545 60.304 -31.045 223.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1354.400S 2017-05-24T17:08:49.000+02:00 -18.78416 -18.78272 -18.78048 -14.08135 -14.07823 -10.07912 -10.05097 -10.04742 -9.98329 -9.97332 -9.95349 -9.92580 -9.91256 -9.90162 -9.88803 -1.02110 -0.99521 -0.99198 -0.90672 -0.86979 -0.80031 -0.76756 -0.71336 -0.69874 -0.65309 -0.64402 -0.62067 -0.61853 -0.55592 -0.54174 -0.52563 -0.50568 -0.47473 -0.46282 -0.44436 -0.42701 -0.42263 -0.41506 -0.41299 -0.40460 -0.39441 -0.39038 -0.37971 -0.36750 -0.35221 -0.35029 -0.33742 -0.33502 -0.31343 -0.30263 -0.29657 -0.29287 -0.27730 -0.27328 -0.27147 -0.26169 -0.25784 -0.23509 -0.23208 -0.10745 -0.07190 -0.06145 -0.05729 -0.01570 0.02285 0.04086 0.04668 0.05263 0.06944 0.07942 0.08033 0.09010 0.10404 0.10802 0.11586 0.11888 0.12543 0.13245 0.13877 0.14113 0.14972 0.16563 0.16658 0.17201 0.17595 0.18986 0.19393 0.19861 0.21525 0.21985 0.22802 0.23667 0.25231 0.25298 0.26487 0.27185 0.27828 0.29706 0.30001 0.30593 0.31238 0.31844 0.31939 0.32912 0.33653 0.35837 0.36971 0.38071 0.38261 0.39533 0.40542 0.41266 0.42350 0.43175 0.44076 0.44961 0.46394 0.47430 0.48518 0.48878 0.49499 0.50123 0.50950 0.53656 0.53900 0.55747 0.56756 0.57214 0.60909 0.63765 0.65447 0.67995 0.69476 0.70690 0.71292 0.74988 0.78377 0.79382 0.80191 0.81927 0.83190 0.84926 0.85857 0.87626 0.88030 0.88934 0.90701 0.92858 0.95957 0.97428 0.99676 1.02014 1.04964 1.06241 1.08034 1.08776 1.10092 1.14374 1.16592 1.18654 1.19587 1.19730 1.23538 1.25519 1.28061 1.40142 1.44926 1.46562 1.61093 1.70918 1.75170 7.34228 22.29616 22.35921 22.45047 22.47378 22.54113 22.60623 22.63662 22.64486 22.66569 22.67667 31.42680 31.45432 41.49831 41.53409 41.55413 1-A. Mulliken charges: 1 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 Br O O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.005082 -0.190925 -0.206995 -0.217469 -0.371266 -0.373329 0.100694 -0.400699 -0.545028 0.163345 0.150553 -0.371682 0.061931 -0.698432 0.156395 -0.566059 0.244688 0.209435 0.265278 0.274386 0.213441 0.220881 0.369551 0.368219 0.213282 0.215351 0.221498 0.251829 0.236046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O N N C C C C C C C C C C 0.005082 -0.190925 -0.206995 -0.217469 -0.001715 -0.005110 0.100694 0.053424 -0.005364 0.163345 0.150553 0.062640 0.061931 -0.048301 0.156395 -0.078184 0.00000 1.60944619e-01 -6.63407234e-01 4.16847358e-01 1.41150266e+02 -1.58321562e-01 1.75417856e+02 1.69336783e+01 -1.10069312e+01 1.14655085e+02 -10.2416 -7.1473 -4.1812 -0.0008 -0.0004 -0.0003 25.4600 28.9714 58.5785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4228 28.8365 58.5091 66.6926 92.1603 107.1497 118.8911 138.8911 153.9699 173.2044 200.3956 237.9884 282.9617 284.0724 335.2572 343.1470 359.1046 371.7247 393.9666 477.2003 481.3370 492.5169 555.5240 596.9765 627.7908 650.6688 659.3024 685.8262 720.0920 737.9757 749.9466 760.2632 784.6636 837.4362 878.2869 916.5461 919.9758 925.1007 968.0633 984.6761 990.7711 1050.7666 1083.4139 1114.6764 1144.8858 1154.1432 1193.4083 1239.2803 1268.0589 1287.9163 1302.7593 1313.6146 1325.9853 1356.1272 1361.2286 1376.3680 1376.6066 1392.6428 1405.2265 1448.7940 1456.8730 1471.8504 1480.1884 1484.5606 1618.6704 1639.9474 1656.4340 1677.6066 2977.2297 2980.4139 3001.3049 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