Gaussian 09 GINC-KIMIK2072 CBGUSER 000270675 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.0638999999998 0 1 AuxInfo=1/0/N:17,13,15,9,11,8,3,10,16,12,4,6,14,5,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s1s10;s11s14;s2s12;s16;s3;s3;s8;s9;s10;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11111.inp" -scrdir="/scratch/" chk=000270675.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000270675 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 R30 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 14 16 4 6 18 19 5 8 7 9 7 10 11 12 20 13 21 14 22 15 23 13 16 24 15 25 17 26 27 28 1.9144 1.214 1.5117 1.5109 1.1073 1.1073 1.431 1.383 1.469 1.3871 1.4302 1.3854 1.3878 1.4106 1.0878 1.4041 1.0878 1.4046 1.089 1.4063 1.0888 1.4013 1.4988 1.0961 1.3931 1.0911 1.5017 1.0973 1.0973 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 18 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 8 8 13 9 9 12 1 1 10 11 11 14 2 2 12 16 16 16 26 26 27 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 18 19 18 19 19 5 8 8 7 9 9 7 10 10 6 11 11 12 20 20 13 21 21 14 22 22 15 23 23 13 16 16 12 24 24 10 15 15 14 25 25 12 17 17 26 27 28 27 28 28 102.9502 111.9106 111.9106 111.7831 111.783 106.6243 110.2279 128.9068 120.8653 108.282 120.567 131.151 110.334 128.7906 120.8755 108.2059 131.1333 120.6608 118.4888 120.5824 120.9288 118.3216 121.2283 120.4501 117.3328 121.4332 121.234 118.7363 121.0526 120.2111 120.471 122.1309 117.3981 121.2863 119.8617 118.8519 118.3919 118.9436 122.6645 119.7301 119.5124 120.7575 120.876 120.9677 118.1562 111.9613 111.9713 110.5713 108.0128 107.0328 107.0357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 16 16 8 8 13 13 1 1 10 10 2 2 2 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 17 17 5 8 5 8 5 8 7 10 7 10 7 10 7 9 7 9 12 20 12 20 6 11 6 11 13 21 13 21 5 11 5 11 14 22 14 22 15 23 15 23 13 16 13 16 12 24 12 24 1 15 1 15 14 25 14 25 9 24 9 24 2 17 2 17 11 25 11 25 26 27 28 26 27 28 0.0011 179.9999 120.1942 -59.807 -120.1919 59.8069 -0.0008 -179.9999 -120.2816 59.7193 120.28 -59.7191 -0.0011 179.999 -180.0 0.0001 -179.9981 0.0 0.0006 179.9987 0.0005 179.9998 -179.9996 -0.0003 -0.0005 -179.9988 179.9996 0.0013 0.0002 -179.9992 179.9994 0.0 180.0 -0.0007 0.0009 -179.9997 179.9995 0.0002 -0.0013 179.9994 -0.001 179.9993 -179.9991 0.0012 0.0001 -179.9991 179.9984 -0.0008 179.9993 -0.0007 -0.0001 180.0 0.0015 -179.9994 -179.9992 -0.0001 0.0007 179.9998 -179.9996 -0.0004 179.98 -0.0053 -0.0198 179.995 179.9995 0.0004 -0.0005 -179.9996 -119.2001 119.3185 0.0541 60.7852 -60.6962 -179.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 168 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 6931 LenP2D= 23324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 3.05D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00743 0.00764 0.00782 0.00893 0.01325 0.01500 0.01560 0.01645 0.01707 0.01825 0.02034 0.02052 0.02065 0.02100 0.02106 0.02137 0.02140 0.02159 0.02171 0.02173 0.02188 0.04889 0.07099 0.07315 0.07432 0.08498 0.09290 0.14157 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16058 0.16474 0.18047 0.21561 0.22459 0.22478 0.23524 0.23702 0.24414 0.24626 0.24760 0.25000 0.25000 0.25076 0.26273 0.29716 0.30461 0.30592 0.32340 0.32883 0.32893 0.33497 0.33979 0.34016 0.34138 0.34700 0.34929 0.34967 0.35060 0.35090 0.35229 0.36275 0.38997 0.41584 0.41884 0.43043 0.43514 0.44438 0.45688 0.46750 0.46918 0.47805 0.49312 0.82374 RFO step: Lambda=-1.13552471D-06. 1 2 3 0.00159070 0.00000510 0.00000000 0.00000363 0.00000161 0.00000161 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.71332 2.39520 2.88188 2.87995 2.09305 2.09305 2.70167 2.64924 2.78124 2.67439 2.69999 2.65604 2.66967 2.69259 2.07013 2.65856 2.07015 2.67126 2.06742 2.67116 2.06954 2.69424 2.84041 2.06924 2.67163 2.06620 2.88504 2.09016 2.09015 2.07920 1.79387 1.95510 1.95510 1.95107 1.95107 1.86002 1.91984 2.25795 2.10540 1.89494 2.10021 2.28803 1.92091 2.25202 2.11026 1.89522 2.28760 2.10037 2.08362 2.09889 2.10067 2.07423 2.11063 2.09832 2.05457 2.12345 2.10516 2.08171 2.11625 2.08523 2.08659 2.13564 2.06095 2.11632 2.11725 2.04961 2.07344 2.07315 2.13659 2.08287 2.10377 2.09654 2.10700 2.10042 2.07576 1.93722 1.93740 1.90228 1.87642 1.90498 1.90503 0.00000 3.14158 2.09704 -1.04456 -2.09705 1.04453 0.00000 -3.14159 -2.09982 1.04178 2.09982 -1.04177 0.00000 -3.14159 -3.14158 0.00001 3.14157 0.00001 -0.00003 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00004 -3.14153 -3.14158 0.00003 0.00001 3.14156 -3.14158 -0.00003 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00003 -3.14158 3.14154 -0.00001 -3.14073 -0.00099 0.00089 3.14063 -3.14159 0.00000 0.00000 -3.14159 -2.09903 2.09832 -0.00044 1.04441 -1.04143 -3.14019 -0.00006 0.00001 -0.00007 -0.00002 0.00001 0.00001 0.00012 -0.00008 0.00002 -0.00003 0.00009 -0.00005 -0.00004 0.00006 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-0.00490 0.00397 0.00000 -0.00001 0.00000 0.00000 0.00461 0.00346 0.00414 -0.00422 -0.00537 -0.00469 3.71306 2.39556 2.88169 2.87991 2.09308 2.09308 2.70185 2.64910 2.78125 2.67440 2.70013 2.65601 2.66964 2.69265 2.07007 2.65823 2.07011 2.67131 2.06732 2.67090 2.06949 2.69446 2.83896 2.06936 2.67177 2.06622 2.88494 2.09015 2.09011 2.07917 1.79359 1.95511 1.95512 1.95115 1.95115 1.86010 1.92008 2.25788 2.10523 1.89489 2.10042 2.28787 1.92125 2.25186 2.11008 1.89497 2.28754 2.10068 2.08358 2.09876 2.10085 2.07417 2.11030 2.09872 2.05451 2.12291 2.10577 2.08147 2.11588 2.08583 2.08671 2.13515 2.06133 2.11625 2.11773 2.04920 2.07383 2.07271 2.13665 2.08298 2.10397 2.09623 2.10698 2.09980 2.07638 1.93869 1.93851 1.90162 1.87597 1.90421 1.90427 0.00000 -3.14158 2.09698 -1.04460 -2.09698 1.04462 -0.00001 3.14158 -2.09972 1.04187 2.09971 -1.04188 0.00001 -3.14158 3.14159 0.00000 -3.14154 0.00001 0.00007 -3.14157 -0.00001 3.14159 3.14157 -0.00001 0.00000 -3.14159 -3.14159 0.00002 0.00001 -3.14159 -3.14158 0.00001 3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -0.00015 3.14144 3.14149 -0.00011 -0.00007 -3.14153 3.14151 0.00005 -3.14158 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00015 -3.14157 -3.14143 0.00003 3.13759 0.00301 -0.00401 -3.13859 3.14159 0.00000 0.00000 -3.14159 -2.09442 2.10179 0.00371 1.04019 -1.04679 3.13831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000055 0.009400 0.001591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.886627e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 14 16 4 6 18 19 5 8 7 9 7 10 11 12 20 13 21 14 22 15 23 13 16 24 15 25 17 26 27 28 1.965 1.2675 1.525 1.524 1.1076 1.1076 1.4297 1.4019 1.4718 1.4152 1.4288 1.4055 1.4127 1.4249 1.0955 1.4068 1.0955 1.4136 1.094 1.4135 1.0952 1.4257 1.5031 1.095 1.4138 1.0934 1.5267 1.1061 1.1061 1.1003 -DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-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 4 4 4 6 6 18 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 8 8 13 9 9 12 1 1 10 11 11 14 2 2 12 16 16 16 26 26 27 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 18 19 18 19 19 5 8 8 7 9 9 7 10 10 6 11 11 12 20 20 13 21 21 14 22 22 15 23 23 13 16 16 12 24 24 10 15 15 14 25 25 12 17 17 26 27 28 27 28 28 102.781 112.0188 112.0188 111.7883 111.7883 106.5716 109.9986 129.3707 120.6306 108.5723 120.3331 131.0946 110.0598 129.0312 120.909 108.5883 131.0696 120.3421 119.3825 120.2577 120.3598 118.8446 120.9303 120.2251 117.718 121.665 120.617 119.2732 121.252 119.4748 119.5528 122.3632 118.084 121.2563 121.3097 117.434 118.7992 118.783 122.4178 119.3399 120.5374 120.1227 120.7222 120.3454 118.9323 110.9943 111.0046 108.9926 107.511 109.1473 109.1501 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 6 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 16 16 8 8 13 13 1 1 10 10 2 2 2 12 12 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 17 5 8 5 8 5 8 7 10 7 10 7 10 7 9 7 9 12 20 12 20 6 11 6 11 13 21 13 21 5 11 5 11 14 22 14 22 15 23 15 23 13 16 13 16 12 24 12 24 1 15 1 15 14 25 14 25 9 24 9 24 2 17 2 17 11 25 11 25 26 27 28 26 27 -0.0002 -180.0008 120.1517 -59.849 -120.152 59.8474 0.0002 180.0002 -120.3107 59.6894 120.311 -59.689 0.0001 -179.9998 180.0006 0.0007 -180.0013 0.0006 -0.002 -180.0001 0.0 179.9999 180.0 -0.0002 0.0 -180.0002 -179.9999 -0.0001 -0.0002 -180.0001 -180.0002 -0.0001 180.0001 0.0 0.0001 180.0 180.0001 0.0001 -0.0001 180.0 0.0025 180.0038 180.0006 0.002 0.0005 -180.0019 180.0007 -0.0017 -180.0001 -0.0001 0.0 180.0001 0.0001 180.0 180.0001 0.0 -0.0018 -179.9995 -180.0031 -0.0008 180.0494 -0.0566 0.0507 -180.0553 180.0 0.0001 -0.0001 -180.0 -120.2654 120.2252 -0.0251 59.8402 -59.6693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 0 276.0638999999998 AuxInfo=1/0/N:17,13,15,9,11,8,3,10,16,12,4,6,14,5,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s1s10;s11s14;s2s12;s16;s3;s3;s8;s9;s10;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.081349 0.000000 5.475248 6.201845 0.000000 6.506146 4.764241 1.511724 0.000000 6.123347 4.984435 2.414327 1.430993 0.000000 4.147956 7.052336 1.510945 2.364748 2.348696 0.000000 4.678775 6.453196 2.414615 2.350440 1.469004 1.430229 0.000000 7.874514 3.640131 2.612284 1.382970 2.447633 3.726709 3.665149 0.000000 7.244713 4.178084 3.727916 2.447549 1.387065 3.711564 2.600691 2.845881 0.000000 2.862736 8.437692 2.612518 3.728849 3.666180 1.385445 2.449229 5.066210 4.980211 0.000000 4.182380 7.425309 3.729130 3.713847 2.601152 2.448638 1.387775 4.979520 3.294652 2.848910 0.000000 8.779203 2.363802 3.856121 2.400744 2.789978 4.703439 4.236665 1.410636 2.445164 6.087060 5.364758 0.000000 8.500178 2.774001 4.276962 2.780923 2.396532 4.689746 3.821684 2.440999 1.404095 6.044181 4.674160 1.401332 0.000000 1.914431 9.179777 3.839953 4.683473 4.211521 2.383159 2.764414 6.064887 5.338472 1.404613 2.421102 6.895929 6.585748 0.000000 2.861352 8.762229 4.288465 4.700542 3.828282 2.793255 2.404217 6.051773 4.677875 2.454799 1.406313 6.617935 6.037227 1.393140 0.000000 10.252726 1.213994 5.154249 3.794198 4.287026 6.144677 5.735314 2.546590 3.789097 7.519841 6.849473 1.498770 2.478511 8.380003 8.115308 0.000000 10.821435 2.367497 5.434519 4.343261 5.209978 6.675544 6.565909 2.960476 5.018207 7.989253 7.810212 2.574017 3.838057 9.024889 8.969045 1.501708 0.000000 5.739737 6.548803 1.107339 2.181936 3.178200 2.179662 3.177661 2.984177 4.422027 2.981063 4.421952 4.284996 4.851941 4.269361 4.861498 5.454766 5.554067 0.000000 5.739742 6.548875 1.107340 2.181936 3.178186 2.179662 3.177651 2.984177 4.422006 2.981062 4.421936 4.284979 4.851919 4.269360 4.861493 5.454746 5.554016 1.775956 0.000000 8.359975 3.992600 2.895837 2.151019 3.437811 4.265292 4.499839 1.087845 3.933724 5.500074 5.864080 2.179619 3.430464 6.648353 6.820151 2.787219 2.604107 3.016505 3.016505 0.000000 7.298438 4.824188 4.575036 3.442585 2.161431 4.251934 2.923006 3.933649 1.087800 5.370810 3.141105 3.429090 2.168617 5.451304 4.540459 4.647060 5.973790 5.287601 5.287570 5.021494 0.000000 2.976436 9.044435 2.910562 4.280226 4.510490 2.163107 3.445751 5.514234 5.873626 1.089005 3.937863 6.680943 6.822410 2.178348 3.439714 8.042860 8.330043 3.027762 3.027766 5.752650 6.360028 0.000000 5.029925 7.305317 4.574853 4.251601 2.920888 3.443013 2.161047 5.366984 3.137999 3.937668 1.088769 5.474252 4.535902 3.409042 2.168880 6.899181 8.018315 5.286702 5.286681 6.349589 2.632274 5.026603 0.000000 9.411603 2.428082 5.372399 3.876718 3.393627 5.727455 4.749953 3.425367 2.169178 7.059807 5.429299 2.155778 1.096050 7.502615 6.826830 2.646009 4.139956 5.931278 5.931249 4.325520 2.501144 7.876298 5.102813 0.000000 2.970664 9.578340 5.378440 5.729519 4.746278 3.884269 3.392710 7.057825 5.421090 3.440140 2.163303 7.523953 6.815835 2.164713 1.091076 9.011512 9.940631 5.936570 5.936564 7.865973 5.094884 4.336368 2.491658 7.509198 0.000000 10.608259 3.096475 5.200966 4.267031 5.261676 6.505923 6.532323 2.945779 5.242578 7.768815 7.816758 2.886173 4.195688 8.863276 8.904818 2.166070 1.097348 5.104509 5.404659 2.403921 6.237879 8.034022 8.109295 4.625662 9.903346 0.000000 10.607119 3.097184 5.199747 4.265986 5.260840 6.504799 6.531380 2.944771 5.242036 7.767644 7.815888 2.885682 4.195367 8.862184 8.903857 2.166175 1.097325 5.403352 5.103285 2.402649 6.237428 8.032777 8.108562 4.625634 9.902430 1.775671 0.000000 11.918985 2.513609 6.536024 5.430668 6.231540 7.771849 7.618150 4.050049 5.908803 9.090074 8.831221 3.503912 4.629190 10.114124 10.022251 2.152332 1.102013 6.633523 6.633289 3.691234 6.796864 9.429154 8.978006 4.716192 10.975703 1.768348 1.768362 0.000000 1.6785116 0.1205304 0.1126145 -9.92625 -9.92584 -9.92547 -9.92530 -9.92438 -9.92375 -9.91969 -9.91887 -9.91623 -9.91349 -9.89624 -0.97780 -0.83507 -0.80561 -0.77223 -0.73963 -0.71988 -0.69883 -0.68246 -0.65748 -0.64406 -0.59750 -0.55678 -0.54892 -0.53624 -0.49184 -0.48410 -0.45487 -0.44180 -0.42263 -0.42142 -0.41168 -0.40765 -0.40683 -0.40237 -0.38587 -0.37628 -0.36413 -0.35506 -0.35135 -0.34514 -0.33449 -0.32948 -0.32358 -0.31348 -0.30772 -0.29342 -0.26058 -0.25273 -0.24747 -0.23669 -0.20850 -0.20282 -0.09660 -0.06162 -0.04882 -0.04094 -0.03840 0.00852 0.03776 0.04820 0.05351 0.06821 0.07699 0.08846 0.09368 0.09826 0.11844 0.12368 0.12956 0.13388 0.14205 0.15112 0.15725 0.16708 0.17355 0.17415 0.19389 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0.00292 -0.02726 -0.01348 -0.00683 -0.07156 0.05832 0.06060 -0.01578 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21297 0.78991 0.96319 1.35353 1.35516 0.18350 0.51399 0.55105 0.01064 0.02766 0.01999 1.13245 0.85922 0.97354 0.84263 1.25328 1.19734 0.95370 0.34021 0.29152 0.34385 1.17418 0.81413 0.72010 0.69054 0.86453 0.91660 0.93351 0.18549 0.15825 0.24992 1.17435 0.81367 0.75315 0.41484 0.93391 0.89957 0.76815 -0.10783 -0.16038 0.20668 1.17434 0.81368 0.75773 0.43774 0.91719 0.93306 0.76731 -0.06035 -0.15245 0.21391 1.17437 0.81371 0.75695 0.40406 0.92595 0.90717 0.76089 -0.09581 -0.14923 0.20787 1.17432 0.81371 0.75469 0.43350 0.91768 0.92520 0.78393 -0.06286 -0.16549 0.21964 1.17430 0.81383 0.74494 0.61349 0.93805 0.94659 0.76244 0.10486 0.22090 0.24150 1.17431 0.81398 0.74779 0.55407 0.92820 0.94774 0.76645 0.07763 0.16006 0.23969 1.17430 0.81394 0.74839 0.55902 0.92261 0.94315 0.78457 0.00664 0.20555 0.21636 1.17433 0.81400 0.75127 0.53949 0.91976 0.95176 0.76500 0.06276 0.18021 0.23466 1.17433 0.81387 0.75465 0.44005 0.90861 0.92607 0.78740 -0.08691 -0.28003 0.22963 1.17437 0.81397 0.75339 0.56526 0.94039 0.94416 0.73230 0.12639 0.12754 0.21491 1.17447 0.81397 0.74915 0.65299 0.78299 0.94823 0.82544 -0.03954 0.05109 0.27456 1.17436 0.81405 0.75410 0.51104 0.93464 0.91949 0.77545 0.04505 0.04086 0.22096 1.17456 0.81380 0.79406 0.30557 0.91693 0.90488 0.67508 0.07954 0.06800 0.16485 1.17416 0.81423 0.72706 0.71307 0.93748 0.89622 0.92352 0.26130 0.16952 0.20273 0.50483 0.24407 0.50483 0.24407 0.52020 0.21708 0.51896 0.23161 0.51499 0.21830 0.51759 0.22876 0.50945 0.21215 0.51377 0.23371 0.50846 0.24925 0.50848 0.24926 0.50594 0.23022 -0.9651 2.2414 -0.0005 2.4404 -131.7766 -93.7285 -110.9208 13.7277 -0.0026 0.0010 -19.6346 18.4134 1.2212 13.7277 -0.0026 0.0010 111.6148 -30.0828 -0.0027 41.0747 41.4314 -0.0175 62.1450 -3.0225 -0.0022 0.0061 -8989.8846 -863.5743 -138.8327 408.6817 -0.1080 57.7501 0.0107 0.0038 0.0131 -1459.0964 -1427.1237 -185.5191 0.0314 -0.0029 17.5684 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 0 276.0638999999998 AuxInfo=1/0/N:17,13,15,9,11,8,3,10,16,12,4,6,14,5,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s1s10;s11s14;s2s12;s16;s3;s3;s8;s9;s10;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.256997 0.000000 5.566518 6.302961 0.000000 6.604518 4.851213 1.525024 0.000000 6.210876 5.067373 2.420934 1.429662 0.000000 4.228712 7.153549 1.524002 2.382561 2.355445 0.000000 4.761985 6.538597 2.420273 2.355922 1.471769 1.428775 0.000000 7.993473 3.707538 2.646401 1.401918 2.460013 3.765030 3.686957 0.000000 7.350680 4.233642 3.762167 2.467880 1.415225 3.745027 2.628144 2.858708 0.000000 2.921584 8.559059 2.644972 3.767582 3.691690 1.405513 2.465757 5.126692 5.029922 0.000000 4.248117 7.519912 3.758945 3.743016 2.625619 2.465056 1.412726 5.022171 3.330130 2.864440 0.000000 8.914287 2.410879 3.908169 2.440433 2.829443 4.759979 4.280607 1.424855 2.468480 6.164046 5.424703 0.000000 8.616104 2.826803 4.324798 2.815957 2.429639 4.734570 3.854121 2.463097 1.406847 6.106359 4.714310 1.425729 0.000000 1.965003 9.303238 3.881636 4.730364 4.248384 2.412849 2.797038 6.131231 5.394776 1.413570 2.440318 6.979086 6.651136 0.000000 2.921507 8.870165 4.333734 4.744558 3.862340 2.825664 2.438589 6.111266 4.722735 2.477826 1.413519 6.691770 6.088616 1.413767 0.000000 10.391566 1.267484 5.207973 3.836204 4.331393 6.204133 5.783405 2.565594 3.820086 7.600215 6.914614 1.503081 2.511900 8.466887 8.193573 0.000000 10.986137 2.427459 5.509373 4.409178 5.277270 6.759382 6.637972 3.007289 5.077400 8.094685 7.902409 2.609664 3.900458 9.137832 9.076113 1.526698 0.000000 5.828274 6.652275 1.107596 2.195222 3.185291 2.191446 3.183359 3.019503 4.456143 3.011656 4.450891 4.336821 4.901060 4.309161 4.906198 5.509285 5.629059 0.000000 5.828273 6.652055 1.107596 2.195221 3.185293 2.191446 3.183361 3.019494 4.456146 3.011654 4.450893 4.336828 4.901063 4.309160 4.906200 5.509313 5.628683 1.775758 0.000000 8.484547 4.060306 2.930544 2.170973 3.454221 4.307617 4.525564 1.095466 3.954174 5.565831 5.912796 2.192734 3.459492 6.720287 6.887081 2.801949 2.639875 3.053856 3.053845 0.000000 7.393706 4.880122 4.610338 3.466466 2.190130 4.282316 2.950565 3.954174 1.095476 5.413844 3.168799 3.459524 2.175070 5.499358 4.574104 4.686763 6.041175 5.323189 5.323193 5.049641 0.000000 3.019968 9.179106 2.950398 4.327914 4.542312 2.187874 3.466593 5.586426 5.931298 1.094034 3.958349 6.768259 6.895503 2.184111 3.464632 8.134083 8.446018 3.067539 3.067535 5.831221 6.410626 0.000000 5.093821 7.394523 4.610642 4.285000 2.952905 3.465582 2.191003 5.410411 3.173492 3.959544 1.095154 5.533666 4.573237 3.431394 2.172734 6.965171 8.111814 5.321902 5.321905 6.399661 2.659492 5.053390 0.000000 9.534721 2.448462 5.419620 3.910203 3.435069 5.776704 4.792902 3.438414 2.186163 7.126711 5.482043 2.161079 1.094995 7.575938 6.888110 2.661502 4.181368 5.978646 5.978659 4.342709 2.527361 7.952073 5.156041 0.000000 3.010489 9.690595 5.426395 5.778772 4.789543 3.918857 3.435306 7.122036 5.474678 3.460537 2.182679 7.603798 6.873595 2.178475 1.093386 9.096251 10.053250 5.983403 5.983405 7.936867 5.138871 4.355959 2.507956 7.579555 0.000000 10.753125 3.157851 5.255524 4.312403 5.307891 6.569742 6.583774 2.974426 5.285325 7.854644 7.889632 2.907756 4.244076 8.956475 8.993213 2.182699 1.106066 5.161295 5.459265 2.422811 6.289449 8.131138 8.184268 4.657089 9.996897 0.000000 10.751168 3.157744 5.253791 4.310712 5.306175 6.567891 6.581933 2.972972 5.283830 7.852762 7.887767 2.906709 4.242924 8.954539 8.991284 2.182824 1.106060 5.457996 5.159276 2.421594 6.287976 8.129312 8.182471 4.656271 9.994959 1.784083 0.000000 12.077502 2.525689 6.609624 5.488157 6.283759 7.849238 7.677045 4.088515 5.944237 9.191107 8.906699 3.517415 4.663951 10.218488 10.114894 2.152845 1.100265 6.712015 6.711376 3.731321 6.838063 9.545641 9.050771 4.726115 11.072330 1.797857 1.797884 0.000000 1.6512329 0.1171537 0.1095438 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 6919 LenP2D= 23169. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 3.27D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -665.671766440853 -665.713624383490 -0.041857942637 -665.863589101333 -0.149964717842 -663.588957905026 2.274631196306 -665.653453210186 -2.064495305160 -665.922125541520 -0.268672331334 -665.937601989650 -0.015476448131 -665.939214565336 -0.001612575686 -665.939357421133 -0.000142855797 -665.939364041607 -0.000006620474 -665.939365294203 -0.000001252597 -665.939365388595 -0.000000094391 -665.939365395348 -0.000000006753 -665.939365396305 -0.000000000957 -665.939365396405 -0.000000000100 -665.939365396394 0.000000000011 -665.939365396 16 6.545085494995e+02 -3.600986064081e+03 1.251685500226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 402653184 MDV= 227273235 LenX= 227273235 LenY= 227235545 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.79712851e-01 8.81850213e-01 -1.92677216e-04 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 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018393736 0.003929864 0.000000025 0.048625432 -0.061190319 0.000011052 0.000048537 0.005709247 0.000001704 -0.009733114 -0.002478820 0.000000440 -0.013129933 0.015329167 0.000001622 0.008800404 -0.004543683 -0.000001118 0.013199012 0.013763002 -0.000001612 0.003034022 0.003856600 -0.000004334 0.009521400 -0.010962493 -0.000001228 -0.003975561 0.005462541 0.000000936 -0.005207487 -0.009664805 0.000001638 0.011240592 0.005721910 -0.000006563 -0.002772971 -0.018013565 -0.000000665 -0.000283749 0.005510045 0.000000189 -0.001034864 -0.015488586 -0.000001434 -0.042006693 0.046460989 0.000005507 0.012625628 0.013228713 -0.000010790 -0.000093930 0.000607974 -0.000039362 -0.000093795 0.000607382 0.000039624 0.001883238 0.004270180 0.000001293 -0.001289473 -0.004978383 0.000000716 -0.001957524 0.002907082 -0.000000191 0.000026485 -0.004363593 0.000000123 0.001435703 0.002225834 0.000000834 -0.002320509 -0.000222616 0.000000112 -0.004053793 0.002864211 0.003750911 -0.004059478 0.002870816 -0.003750725 -0.000033842 -0.003418696 0.000001296 0.061190319 0.012472989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.948028762133 -665.948043976452 -0.000015214319 -665.947982558258 0.000061418194 -665.948071096056 -0.000088537797 -665.948073530116 -0.000002434060 -665.948073593281 -0.000000063165 -665.948073609308 -0.000000016027 -665.948073610073 -0.000000000765 -665.948073610157 -0.000000000085 -665.948073610189 -0.000000000032 -665.948073610181 0.000000000008 -665.948073610 11 6.537296760173e+02 -3.577310506443e+03 1.240287610791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 402653184 MDV= 227273235 LenX= 227273235 LenY= 227235545 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= 18721 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 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 V V V V V V V -18.753004 -9.991798 -9.973938 -9.937543 -9.933317 -9.932366 -9.931821 -9.931520 -9.931318 -9.930050 -9.929260 -9.927276 -9.926638 -9.922404 -9.918698 -9.902224 -0.947274 -0.831681 -0.799085 -0.766781 -0.736783 -0.716875 -0.696658 -0.680802 -0.656260 -0.644433 -0.597083 -0.557183 -0.548560 -0.536135 -0.492495 -0.483706 -0.453321 -0.438273 -0.421850 -0.420752 -0.411812 -0.406545 -0.400745 -0.399530 -0.387474 -0.376528 -0.358943 -0.354056 -0.352450 -0.342529 -0.335007 -0.331006 -0.316636 -0.315876 -0.308216 -0.289921 -0.261367 -0.252587 -0.247702 -0.238391 -0.210441 -0.202796 -0.104415 -0.065387 -0.054996 -0.053606 -0.046534 0.001182 0.037774 0.047324 0.051319 0.065191 0.069861 0.085378 0.091117 0.095738 0.115666 0.120692 0.122384 0.130556 0.135293 0.144630 0.152303 0.162147 0.166498 0.168088 0.187071 0.193093 0.200856 0.201548 0.213149 0.220662 0.234565 0.240592 0.243212 0.256340 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15.953551 15.955027 15.954761 15.955513 15.953741 15.953324 15.954255 15.954382 15.954632 2.619188 1.447898 1.352922 1.201522 1.246696 1.529561 1.597592 1.549140 1.570008 1.578859 1.497965 1.472867 1.545212 1.433944 1.550967 1.140255 1.336708 1.379184 1.310691 0.896865 1.326663 1.426548 1.253616 1.027320 1.394283 1.328550 1.858708 1.313662 0.950386 1.012899 1.398165 1.596154 1.480224 1.435303 1.496326 1.079347 0.760332 1.070239 1.155107 1.174363 1.288651 2.349340 1.672154 1.338314 1.628999 1.439904 1.499107 1.658927 0.312974 0.419964 0.385381 1.102927 1.480495 1.054690 1.101620 1.184585 1.031347 1.862927 1.060951 1.067150 1.170574 1.384992 1.271496 1.313870 1.097941 1.420262 1.336560 1.262969 1.107190 1.687741 1.333084 1.359319 1.808185 1.102590 1.261428 1.241653 1.388291 2.159267 1.233011 1.484942 1.244072 1.566004 1.557560 1.729101 1.348666 1.585327 1.382278 1.711351 1.569201 1.670416 1.979320 1.367480 1.927085 1.550369 1.812199 2.302955 1.327416 2.261218 2.282162 1.442367 2.263461 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21434 0.78456 0.95154 1.35238 1.35524 0.19238 0.52264 0.55734 0.01038 0.02793 0.02077 1.13255 0.85915 0.97681 0.86721 1.23654 1.17484 0.95045 0.35846 0.31113 0.35790 1.17420 0.81413 0.71990 0.69645 0.85517 0.91349 0.93437 0.18424 0.15842 0.24759 1.17437 0.81371 0.75185 0.43503 0.92512 0.89654 0.76651 -0.10418 -0.15899 0.20852 1.17437 0.81371 0.75620 0.46440 0.91177 0.92786 0.76269 -0.06525 -0.15436 0.21656 1.17440 0.81374 0.75543 0.42869 0.91641 0.90424 0.75909 -0.08782 -0.14627 0.21041 1.17434 0.81374 0.75328 0.45498 0.91218 0.92063 0.78129 -0.06924 -0.16975 0.22182 1.17434 0.81385 0.74443 0.62930 0.92764 0.94048 0.75657 0.10553 0.21420 0.24537 1.17435 0.81400 0.74768 0.56326 0.92066 0.93871 0.76319 0.07364 0.15563 0.24349 1.17433 0.81397 0.74854 0.57002 0.91205 0.93993 0.78070 0.00353 0.20115 0.22136 1.17436 0.81402 0.75125 0.55035 0.91096 0.94452 0.76086 0.06218 0.17620 0.23838 1.17438 0.81391 0.75344 0.45978 0.89937 0.91733 0.78358 -0.10444 -0.26501 0.23274 1.17440 0.81399 0.75472 0.56931 0.93848 0.93649 0.72699 0.11831 0.12693 0.21636 1.17454 0.81398 0.75009 0.66108 0.76151 0.93785 0.81774 -0.01179 0.04166 0.27160 1.17439 0.81408 0.75504 0.52290 0.93049 0.91230 0.77052 0.03632 0.04706 0.22617 1.17466 0.81383 0.79195 0.35512 0.90163 0.88786 0.65962 0.07513 0.06405 0.18043 1.17420 0.81426 0.72617 0.71908 0.93686 0.88182 0.91871 0.25420 0.16677 0.19979 0.50445 0.24336 0.50445 0.24336 0.51685 0.22736 0.51529 0.24053 0.51233 0.22380 0.51451 0.23602 0.50897 0.21070 0.51214 0.23563 0.50515 0.25670 0.50515 0.25666 0.50580 0.23053 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 Br O C C C C C C C C C C C C C C C H H H H H H H H H H H 0.010494 -0.225058 -0.697982 0.291523 0.192055 0.271689 0.206732 -0.551716 -0.394621 -0.365579 -0.383096 0.334932 -0.375993 -0.218278 -0.189268 0.095730 -0.791854 0.252192 0.252190 0.255792 0.244186 0.263877 0.249471 0.280332 0.252230 0.238150 0.238196 0.263674 0.00000 -4.62736644e-01 9.15951183e-01 2.64047539e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1762 2.3281 0.0007 2.6083 -134.0652 -93.6441 -111.6142 14.4153 0.0028 0.0006 -20.9574 19.4637 1.4937 14.4153 0.0028 0.0006 107.5390 -29.4270 -0.0038 41.0315 44.3068 0.0125 63.2471 -2.7088 -0.0008 -0.0065 -9309.0270 -875.0452 -140.4758 433.6059 -0.0939 59.4572 0.0120 -0.1499 0.0053 -1502.3454 -1475.2647 -188.5075 -0.0072 -0.0364 17.9033 0 -665.9480736 3.967E-9 9.77E-5 -15.5812867,14.4707939,1.1104928,10.7173889,0.0020615,0.0004195 C01 [X(C15H11Br1O1)] -0.4627366 0.9159512 0.000264 @ 0.000043596 -0.000061509 -0.000000133 0.000039168 0.000013627 0.000080065 0.000014450 0.000016595 -0.000001482 -0.000028403 0.000169457 -0.000005534 0.000090106 -0.000120018 0.000001103 0.000101673 0.000133253 -0.000000002 -0.000151871 -0.000154833 -0.000000127 -0.000033628 0.000075845 0.000008366 0.000075360 -0.000002093 -0.000004045 -0.000003311 -0.000001382 0.000000640 -0.000102364 -0.000073822 0.000000060 0.000372644 -0.000108992 0.000065802 -0.000166109 -0.000033782 0.000008755 -0.000110642 0.000033941 0.000000143 0.000126295 0.000008719 -0.000000088 -0.000340379 0.000043377 -0.000234743 -0.000301032 -0.000266218 0.000079294 0.000004327 0.000009879 0.000009208 0.000004241 0.000009794 -0.000009053 -0.000030222 -0.000013538 0.000003004 -0.000036160 0.000025399 -0.000000413 0.000092671 -0.000001781 -0.000000019 0.000063233 0.000032516 -0.000000054 0.000057395 -0.000004525 -0.000001314 -0.000023882 0.000004322 0.000000014 0.000117938 0.000128593 -0.000035785 0.000111736 0.000099151 0.000033853 0.000013171 0.000038024 0.000002487 276.0638999999998 AuxInfo=1/0/N:17,13,15,9,11,8,3,10,16,12,4,6,14,5,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s1s10;s11s14;s2s12;s16;s3;s3;s8;s9;s10;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000270675 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H11BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.0638999999998 0 1 AuxInfo=1/0/N:17,13,15,9,11,8,3,10,16,12,4,6,14,5,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s1s10;s11s14;s2s12;s16;s3;s3;s8;s9;s10;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24809.inp" -scrdir="/scratch/" chk=000270675-Freq.chk nprocshared=4 mem=7GB #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 000270675 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000324 0.000094 0.003572 0.001042 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.685545e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.3451788905 193 447 193 58 58 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 28 28 28 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 0 276.0638999999998 AuxInfo=1/0/N:17,13,15,9,11,8,3,10,16,12,4,6,14,5,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s1s10;s11s14;s2s12;s16;s3;s3;s8;s9;s10;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.256997 0.000000 5.566518 6.302961 0.000000 6.604518 4.851214 1.525023 0.000000 6.210876 5.067373 2.420934 1.429662 0.000000 4.228711 7.153549 1.524002 2.382561 2.355445 0.000000 4.761985 6.538597 2.420273 2.355923 1.471770 1.428775 0.000000 7.993472 3.707538 2.646401 1.401918 2.460013 3.765030 3.686957 0.000000 7.350680 4.233642 3.762166 2.467880 1.415225 3.745027 2.628145 2.858708 0.000000 2.921584 8.559059 2.644971 3.767582 3.691690 1.405513 2.465757 5.126691 5.029922 0.000000 4.248116 7.519912 3.758944 3.743016 2.625619 2.465055 1.412726 5.022171 3.330130 2.864440 0.000000 8.914286 2.410879 3.908169 2.440433 2.829443 4.759979 4.280607 1.424855 2.468479 6.164045 5.424703 0.000000 8.616103 2.826804 4.324797 2.815957 2.429638 4.734569 3.854121 2.463097 1.406846 6.106358 4.714310 1.425729 0.000000 1.965002 9.303238 3.881637 4.730364 4.248384 2.412849 2.797037 6.131230 5.394776 1.413571 2.440317 6.979086 6.651135 0.000000 2.921507 8.870165 4.333733 4.744557 3.862340 2.825663 2.438588 6.111265 4.722736 2.477826 1.413519 6.691769 6.088615 1.413766 0.000000 10.391566 1.267484 5.207973 3.836204 4.331393 6.204133 5.783406 2.565594 3.820086 7.600215 6.914614 1.503081 2.511900 8.466888 8.193573 0.000000 10.986137 2.427458 5.509373 4.409178 5.277270 6.759383 6.637972 3.007290 5.077399 8.094685 7.902408 2.609664 3.900458 9.137832 9.076113 1.526697 0.000000 5.828274 6.652275 1.107596 2.195221 3.185291 2.191446 3.183359 3.019503 4.456143 3.011656 4.450891 4.336821 4.901059 4.309161 4.906198 5.509284 5.629059 0.000000 5.828273 6.652055 1.107596 2.195221 3.185293 2.191446 3.183361 3.019494 4.456146 3.011654 4.450893 4.336828 4.901062 4.309161 4.906200 5.509313 5.628683 1.775758 0.000000 8.484548 4.060306 2.930545 2.170973 3.454221 4.307617 4.525565 1.095467 3.954174 5.565831 5.912796 2.192734 3.459492 6.720287 6.887081 2.801948 2.639875 3.053856 3.053845 0.000000 7.393705 4.880122 4.610338 3.466467 2.190130 4.282316 2.950565 3.954174 1.095477 5.413844 3.168799 3.459523 2.175070 5.499358 4.574104 4.686763 6.041175 5.323189 5.323193 5.049641 0.000000 3.019968 9.179107 2.950398 4.327914 4.542313 2.187874 3.466593 5.586426 5.931298 1.094034 3.958348 6.768259 6.895503 2.184112 3.464632 8.134083 8.446018 3.067539 3.067535 5.831221 6.410626 0.000000 5.093820 7.394524 4.610642 4.285000 2.952905 3.465582 2.191003 5.410411 3.173492 3.959544 1.095154 5.533666 4.573237 3.431393 2.172734 6.965171 8.111814 5.321902 5.321905 6.399662 2.659493 5.053390 0.000000 9.534720 2.448463 5.419620 3.910203 3.435068 5.776704 4.792902 3.438414 2.186162 7.126711 5.482043 2.161079 1.094995 7.575937 6.888110 2.661502 4.181368 5.978646 5.978658 4.342709 2.527361 7.952073 5.156041 0.000000 3.010488 9.690596 5.426395 5.778772 4.789543 3.918857 3.435306 7.122036 5.474679 3.460537 2.182680 7.603797 6.873595 2.178474 1.093386 9.096251 10.053251 5.983403 5.983405 7.936867 5.138871 4.355959 2.507956 7.579555 0.000000 10.753124 3.157851 5.255524 4.312403 5.307891 6.569742 6.583774 2.974427 5.285325 7.854644 7.889631 2.907757 4.244077 8.956475 8.993213 2.182699 1.106066 5.161295 5.459265 2.422811 6.289449 8.131138 8.184269 4.657089 9.996897 0.000000 10.751168 3.157745 5.253791 4.310712 5.306175 6.567891 6.581934 2.972973 5.283830 7.852762 7.887767 2.906710 4.242924 8.954539 8.991284 2.182825 1.106061 5.457996 5.159275 2.421594 6.287976 8.129312 8.182471 4.656271 9.994959 1.784083 0.000000 12.077501 2.525688 6.609624 5.488157 6.283759 7.849238 7.677046 4.088516 5.944236 9.191107 8.906699 3.517415 4.663951 10.218488 10.114893 2.152845 1.100265 6.712015 6.711376 3.731321 6.838063 9.545642 9.050771 4.726115 11.072330 1.797857 1.797884 0.000000 C15H11BrO 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 0 276.0638999999998 AuxInfo=1/0/N:17,13,15,9,11,8,3,10,16,12,4,6,14,5,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s1s10;s11s14;s2s12;s16;s3;s3;s8;s9;s10;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6512333 0.1171537 0.1095438 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= 7626 NPrTT= 38878 LenC2= 6919 LenP2D= 23169. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 3.27D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -665.692596457989 -665.106643109232 0.585953348757 -665.624060029461 -0.517416920228 -665.867444062065 -0.243384032604 -665.933226615461 -0.065782553397 -665.945763187440 -0.012536571978 -665.947778869004 -0.002015681564 -665.947994185181 -0.000215316177 -665.948077976211 -0.000083791030 -665.948080712546 -0.000002736335 -665.948081267664 -0.000000555118 -665.948081373757 -0.000000106093 -665.948081389566 -0.000000015809 -665.948081391958 -0.000000002392 -665.948081392032 -0.000000000074 -665.948081392062 -0.000000000030 -665.948081392057 0.000000000004 -665.948081392 17 6.537296767637e+02 -3.577310513973e+03 1.240287576927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030861. IVT= 132985 IEndB= 132985 NGot= 939524096 MDV= 764143831 LenX= 764143831 LenY= 764106141 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523619 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178906435. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 9.00D-15 1.15D-09 XBig12= 1.06D+03 2.75D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.00D-15 1.15D-09 XBig12= 2.05D+02 2.82D+00. 84 vectors produced by pass 2 Test12= 9.00D-15 1.15D-09 XBig12= 1.23D+00 1.79D-01. 84 vectors produced by pass 3 Test12= 9.00D-15 1.15D-09 XBig12= 1.57D-03 5.73D-03. 70 vectors produced by pass 4 Test12= 9.00D-15 1.15D-09 XBig12= 2.16D-07 6.57D-05. 14 vectors produced by pass 5 Test12= 9.00D-15 1.15D-09 XBig12= 3.03D-11 4.99D-07. 2 vectors produced by pass 6 Test12= 9.00D-15 1.15D-09 XBig12= 6.07D-15 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.865 -1.568 169.000 -0.013 -0.006 74.006 656.270 -24.400 371.678 -0.018 -0.032 115.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1736.100S 2018-03-16T17:59:27.000+01:00 -18.75300 -9.99180 -9.97394 -9.93754 -9.93332 -9.93236 -9.93182 -9.93152 -9.93132 -9.93005 -9.92926 -9.92728 -9.92664 -9.92241 -9.91870 -9.90222 -0.94727 -0.83168 -0.79908 -0.76678 -0.73678 -0.71687 -0.69666 -0.68080 -0.65626 -0.64443 -0.59708 -0.55718 -0.54856 -0.53614 -0.49249 -0.48370 -0.45332 -0.43827 -0.42185 -0.42075 -0.41181 -0.40655 -0.40075 -0.39953 -0.38747 -0.37653 -0.35894 -0.35406 -0.35245 -0.34253 -0.33501 -0.33101 -0.31664 -0.31588 -0.30822 -0.28992 -0.26138 -0.25259 -0.24770 -0.23839 -0.21044 -0.20280 -0.10442 -0.06539 -0.05500 -0.05360 -0.04653 0.00118 0.03778 0.04734 0.05132 0.06519 0.06986 0.08538 0.09112 0.09574 0.11567 0.12069 0.12238 0.13055 0.13530 0.14463 0.15230 0.16215 0.16650 0.16809 0.18707 0.19309 0.20085 0.20155 0.21315 0.22066 0.23457 0.24059 0.24319 0.25635 0.25935 0.26253 0.28159 0.28174 0.28536 0.29872 0.30780 0.31235 0.31367 0.32468 0.32984 0.33479 0.33699 0.34041 0.35162 0.35716 0.37029 0.37502 0.37867 0.38998 0.39105 0.39470 0.39795 0.40911 0.41460 0.41684 0.42421 0.42711 0.43888 0.44167 0.44618 0.46311 0.47141 0.47723 0.49972 0.50651 0.51189 0.51907 0.53851 0.54872 0.55396 0.56065 0.59221 0.60714 0.62020 0.63630 0.64173 0.66664 0.71995 0.74246 0.74763 0.75031 0.76414 0.77313 0.80156 0.82444 0.86177 0.88628 0.90107 0.91890 0.94139 0.94559 0.95428 0.98497 0.99275 1.00657 1.04111 1.05323 1.06529 1.08147 1.08674 1.10832 1.14202 1.17103 1.18066 1.19939 1.23836 1.26450 1.30899 1.38403 1.38666 1.44241 1.44850 1.66276 7.60206 22.25560 22.42298 22.48641 22.53209 22.55796 22.60054 22.60711 22.62113 22.63937 22.66734 22.69713 22.71820 22.74675 22.77549 22.80221 41.54056 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 Br O C C C C C C C C C C C C C C C H H H H H H H H H H H 0.010482 -0.225048 -0.697970 0.291443 0.192101 0.271760 0.206722 -0.551637 -0.394610 -0.365591 -0.383130 0.334895 -0.376007 -0.218292 -0.189268 0.095699 -0.791842 0.252193 0.252191 0.255791 0.244189 0.263873 0.249467 0.280348 0.252224 0.238146 0.238193 0.263676 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 17 Br O C C C C C C C C C C C C C C C 0.010482 -0.225048 -0.193586 0.291443 0.192101 0.271760 0.206722 -0.295846 -0.150421 -0.101717 -0.133663 0.334895 -0.095659 -0.218292 0.062956 0.095699 -0.051827 0.00000 4.88965292e-01 -9.02225512e-01 2.64178665e-04 3.65865088e+02 -1.56765467e+00 1.69000094e+02 -1.32331632e-02 -6.49696509e-03 7.40062357e+01 -2.2821 -0.0006 -0.0004 0.0008 2.9907 6.1330 36.2407 54.2575 93.1051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2386 54.1953 93.1046 93.8467 148.2854 157.0004 184.3828 188.6655 200.9210 243.0202 295.0947 338.6670 339.1219 416.5623 418.1585 438.0650 482.9922 500.9808 538.3083 551.2710 553.8941 592.9300 624.2365 660.1283 688.3191 710.6739 744.9791 766.7994 829.5641 841.5132 862.2537 871.6838 882.0477 900.5785 945.8911 958.6479 968.0132 993.8781 997.8443 1027.7056 1056.6652 1069.4952 1110.9152 1132.5780 1136.4876 1171.1923 1180.8458 1203.5659 1238.6718 1273.3576 1295.5057 1302.0430 1364.6674 1371.8166 1377.6672 1413.7876 1425.4271 1438.0090 1446.6895 1451.6489 1462.9736 1485.7667 1563.3803 1575.9879 1599.6193 1608.8446 1623.3525 2984.1484 2986.6227 3031.4995 3068.8650 3125.5926 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