Gaussian 09 GINC-KIMIK2072 CBGUSER 000014369 EM64L-G09RevD.01 20-Apr-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 292.0632999999998 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,7,8,4,5,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:27BrO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3s4;s5;s6s7;s4;s7;s8;s9;s9;s10;s11s14;s12;s13;s1s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6511.inp" -scrdir="/scratch/" chk=000014369.chk nprocshared=4 mem=3GB #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 000014369 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 79 16 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 78.9183361 15.9949146 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 3 0 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 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 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 6 5 6 9 19 7 8 8 10 11 12 13 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27 1.8899 1.2167 1.2167 1.5215 1.5214 1.4869 1.0964 1.4646 1.4645 1.3921 1.3813 1.3813 1.3971 1.3972 1.3976 1.0839 1.3975 1.084 1.3949 1.0869 1.3948 1.0861 1.4084 1.0869 1.087 1.395 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 2 2 4 3 3 4 5 5 8 6 6 7 4 4 12 7 7 14 8 8 15 9 9 16 9 9 17 10 10 15 11 11 14 12 12 18 13 13 18 1 1 16 4 4 4 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 18 18 18 6 9 19 9 19 19 4 7 7 4 8 8 8 10 10 7 11 11 12 13 13 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 16 17 17 103.6585 111.9843 107.3282 111.9866 108.5376 112.8305 127.2515 124.5911 108.1573 127.3073 124.5325 108.16 109.9603 128.3322 121.7052 109.9678 128.3325 121.6974 120.1513 120.1738 119.6748 117.3926 121.8728 120.7345 117.3994 121.8751 120.7254 120.1602 120.5517 119.2881 120.1691 122.1082 117.7128 120.9031 119.668 119.4288 120.9019 119.6754 119.4226 120.0091 119.0676 120.9233 119.9983 119.103 120.8983 119.9971 120.0144 119.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 19 19 5 5 9 9 19 19 5 5 6 6 19 19 2 2 4 4 3 3 4 4 5 5 10 10 5 5 8 8 6 6 7 7 4 4 13 13 4 4 12 12 7 7 20 20 8 8 21 21 9 9 22 22 9 9 23 23 10 10 24 24 12 12 26 26 13 13 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 2 7 2 7 2 7 3 8 3 8 3 8 12 13 12 13 12 13 8 10 8 10 7 11 7 11 6 11 6 11 14 20 14 20 15 21 15 21 16 22 16 22 17 23 17 23 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 1 17 1 17 1 16 1 16 176.8871 -2.9672 -62.2088 117.9369 62.1438 -117.7104 -176.8857 2.9694 62.2118 -117.9331 -63.0088 116.8463 149.9447 -29.9958 -94.103 85.9565 28.7156 -151.2249 -177.9111 1.5396 1.948 -178.6013 177.9058 -1.5506 -1.9544 178.5893 0.0039 179.5026 -179.4897 0.0091 -179.5168 0.4489 -0.1236 179.842 179.5136 -0.4414 0.1142 -179.8408 -179.9311 0.1372 0.0097 -179.922 179.9417 -1.2235 0.0009 178.8357 0.1144 -179.9702 -179.8516 0.0638 -0.1214 179.9728 179.8341 -0.0717 -0.0186 -179.9949 179.9139 -0.0623 -0.0025 179.7619 -178.8877 0.8767 0.0077 179.9137 -179.9079 -0.0019 179.9532 0.0169 -0.0709 179.9928 -179.9427 -0.0064 0.2972 -179.7665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 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 27 27 27 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= 7875 NPrTT= 40576 LenC2= 7245 LenP2D= 24448. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 4.52D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00176 0.01011 0.01564 0.01814 0.01949 0.01959 0.02032 0.02075 0.02076 0.02107 0.02146 0.02154 0.02155 0.02158 0.02176 0.02210 0.02219 0.02234 0.02236 0.02477 0.03054 0.04638 0.05843 0.06557 0.13450 0.15047 0.15781 0.15989 0.15994 0.16000 0.16001 0.16036 0.16162 0.17620 0.21420 0.21729 0.21997 0.22051 0.22598 0.23302 0.24197 0.24434 0.24669 0.24945 0.25028 0.25308 0.28552 0.30490 0.33110 0.33932 0.34645 0.34951 0.35147 0.35161 0.35170 0.35212 0.35432 0.35520 0.35530 0.36042 0.40210 0.42287 0.42382 0.42905 0.44138 0.45421 0.46037 0.46558 0.46704 0.47653 0.47828 0.50081 0.84304 0.96212 RFO step: Lambda=-6.80470009D-08. 1 2 3 0.00253276 0.00000282 0.00000000 0.00000168 0.00000014 0.00000014 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 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 3.71541 2.37672 2.37253 2.92630 2.94944 2.88770 2.10039 2.82176 2.81937 2.68102 2.66595 2.66609 2.68036 2.67583 2.67069 2.06827 2.67088 2.06823 2.66738 2.06891 2.67150 2.06682 2.69059 2.06994 2.06995 2.66388 2.06647 2.66136 2.06665 1.81309 2.04461 1.86943 1.98321 1.85832 1.88412 2.20317 2.19579 1.88413 2.19570 2.20703 1.88033 1.92387 2.24543 2.11387 1.92186 2.24655 2.11475 2.06923 2.13889 2.07476 2.05799 2.10088 2.12432 2.05747 2.10122 2.12449 2.11227 2.09075 2.07998 2.10789 2.10292 2.07212 2.11117 2.09116 2.08086 2.11112 2.09103 2.08104 2.07445 2.10195 2.10679 2.07856 2.09978 2.10483 2.08234 2.08242 2.11843 -3.10531 0.05141 -0.90256 2.25417 1.21542 -1.91104 3.11436 -0.04351 0.87335 -2.28452 -1.19834 1.92697 2.99856 -0.16972 -1.16856 1.94634 0.88827 -2.28002 3.11433 -0.02114 -0.04232 3.10540 -3.13797 0.01174 0.02004 -3.11344 0.01379 -3.13519 -3.13338 0.00081 3.13300 -0.00713 -0.00188 3.14118 3.13398 -0.00961 0.00129 3.14088 3.11095 -0.00986 -0.00495 -3.12576 -3.11076 0.05557 0.00406 -3.11279 0.00086 -3.13961 3.14097 0.00050 -0.00230 3.13871 3.14132 -0.00085 0.00232 -3.13898 3.12326 -0.01804 -0.00059 -3.13625 3.11669 -0.01897 0.00125 -3.13977 -3.14146 0.00071 3.13914 0.00128 -0.00274 -3.14060 -3.14000 -0.00214 -0.00436 3.13351 -0.00001 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00005 -0.00001 -0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00009 -0.00005 0.00009 0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00004 0.00018 0.00002 -0.00021 -0.00002 -0.00002 0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00030 0.00026 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00004 -0.00005 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00047 -0.00033 -0.00058 -0.00044 -0.00048 -0.00033 0.00020 0.00035 0.00008 0.00022 0.00024 0.00038 0.00348 0.00344 0.00350 0.00346 0.00334 0.00330 0.00033 0.00031 0.00019 0.00017 -0.00010 -0.00007 -0.00025 -0.00022 0.00004 0.00001 0.00005 0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00018 0.00004 0.00021 0.00000 0.00010 -0.00005 0.00006 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00018 -0.00015 0.00002 0.00003 -0.00008 -0.00007 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00006 -0.00002 0.00002 -0.00004 0.00000 -0.00016 -0.00005 -0.00009 -0.00002 0.00003 -0.00008 0.00008 0.00005 0.00007 -0.00005 -0.00002 -0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00006 0.00001 -0.00006 0.00040 -0.00048 0.00025 -0.00036 0.00012 0.00008 -0.00011 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00004 0.00000 0.00008 0.00001 -0.00008 0.00000 0.00002 -0.00002 0.00000 0.00006 -0.00007 0.00006 0.00004 -0.00010 0.00000 0.00012 -0.00011 -0.00002 0.00006 -0.00004 0.00000 0.00006 -0.00005 0.00007 -0.00011 0.00005 0.00011 -0.00008 -0.00003 0.00010 0.00005 -0.00015 0.00016 0.00067 0.00072 0.00123 0.00077 0.00128 -0.00093 -0.00072 -0.00156 -0.00135 -0.00162 -0.00141 -0.00041 0.00002 0.00006 0.00049 -0.00015 0.00028 0.00012 0.00007 -0.00039 -0.00043 0.00073 0.00064 0.00052 0.00043 -0.00009 0.00000 -0.00005 0.00004 0.00003 0.00004 -0.00002 -0.00001 0.00007 0.00008 -0.00004 -0.00002 0.00051 0.00037 0.00009 -0.00005 -0.00040 -0.00075 0.00004 -0.00030 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00006 -0.00011 0.00008 0.00003 -0.00019 -0.00009 0.00015 0.00025 0.00000 0.00004 -0.00002 0.00001 -0.00021 -0.00009 -0.00016 -0.00004 0.00033 0.00022 0.00023 0.00012 -0.00013 -0.00003 -0.00009 -0.00011 -0.00002 0.00001 0.00009 0.00003 0.00002 -0.00004 -0.00003 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00008 0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00004 0.00000 -0.00002 0.00058 -0.00045 0.00005 -0.00037 0.00010 0.00012 -0.00015 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00005 0.00000 -0.00022 0.00027 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00007 -0.00007 0.00004 0.00001 -0.00005 -0.00005 0.00017 -0.00011 -0.00002 0.00007 -0.00005 0.00000 0.00006 -0.00006 0.00006 -0.00012 0.00006 0.00012 -0.00010 -0.00002 0.00008 0.00005 -0.00013 -0.00031 0.00034 0.00013 0.00078 0.00030 0.00095 -0.00073 -0.00037 -0.00149 -0.00113 -0.00139 -0.00103 0.00306 0.00346 0.00356 0.00396 0.00319 0.00358 0.00045 0.00038 -0.00019 -0.00026 0.00063 0.00057 0.00028 0.00021 -0.00005 0.00001 0.00001 0.00007 0.00002 0.00004 -0.00005 -0.00003 0.00003 0.00005 -0.00004 -0.00002 0.00051 0.00055 0.00012 0.00016 -0.00040 -0.00064 0.00000 -0.00025 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 -0.00008 -0.00010 -0.00012 -0.00017 -0.00006 0.00007 0.00018 0.00001 0.00002 -0.00001 0.00001 -0.00019 -0.00012 -0.00018 -0.00010 0.00031 0.00023 0.00020 0.00012 3.71527 2.37669 2.37244 2.92619 2.94941 2.88771 2.10048 2.82179 2.81940 2.68099 2.66592 2.66607 2.68033 2.67587 2.67068 2.06826 2.67089 2.06822 2.66740 2.06888 2.67150 2.06674 2.69061 2.06994 2.06995 2.66383 2.06647 2.66139 2.06665 1.81307 2.04519 1.86898 1.98326 1.85794 1.88422 2.20329 2.19564 1.88414 2.19567 2.20703 1.88036 1.92387 2.24540 2.11390 1.92181 2.24660 2.11474 2.06901 2.13916 2.07473 2.05799 2.10090 2.12430 2.05747 2.10129 2.12442 2.11231 2.09076 2.07992 2.10784 2.10308 2.07201 2.11115 2.09123 2.08080 2.11112 2.09109 2.08098 2.07451 2.10183 2.10684 2.07868 2.09968 2.10481 2.08242 2.08247 2.11830 -3.10562 0.05175 -0.90242 2.25495 1.21571 -1.91009 3.11363 -0.04388 0.87186 -2.28565 -1.19973 1.92594 3.00162 -0.16626 -1.16500 1.95030 0.89145 -2.27643 3.11478 -0.02076 -0.04251 3.10514 -3.13733 0.01231 0.02031 -3.11323 0.01374 -3.13519 -3.13338 0.00088 3.13303 -0.00708 -0.00193 3.14115 3.13402 -0.00956 0.00125 3.14086 3.11146 -0.00931 -0.00483 -3.12560 -3.11116 0.05493 0.00406 -3.11304 0.00088 -3.13958 3.14096 0.00051 -0.00230 3.13871 3.14131 -0.00087 0.00226 -3.13906 3.12316 -0.01816 -0.00076 -3.13630 3.11676 -0.01878 0.00126 -3.13975 -3.14146 0.00071 3.13895 0.00116 -0.00292 -3.14070 -3.13969 -0.00190 -0.00416 3.13362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.009210 0.002533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.526190e-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 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 6 5 6 9 19 7 8 8 10 11 12 13 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27 1.9661 1.2577 1.2555 1.5485 1.5608 1.5281 1.1115 1.4932 1.4919 1.4187 1.4108 1.4108 1.4184 1.416 1.4133 1.0945 1.4134 1.0945 1.4115 1.0948 1.4137 1.0937 1.4238 1.0954 1.0954 1.4097 1.0935 1.4083 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 2 2 4 3 3 4 5 5 8 6 6 7 4 4 12 7 7 14 8 8 15 9 9 16 9 9 17 10 10 15 11 11 14 12 12 18 13 13 18 1 1 16 4 4 4 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 18 18 18 6 9 19 9 19 19 4 7 7 4 8 8 8 10 10 7 11 11 12 13 13 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 16 17 17 103.8823 117.1476 107.1106 113.6295 106.4738 107.9523 126.2321 125.8092 107.9524 125.8041 126.4534 107.7352 110.2296 128.6534 121.1161 110.1143 128.7179 121.1662 118.5584 122.5491 118.8752 117.914 120.3714 121.7146 117.8845 120.3913 121.7242 121.0244 119.7912 119.1739 120.7731 120.4883 118.7238 120.9609 119.8147 119.2244 120.9582 119.8071 119.2347 118.8573 120.4327 120.71 119.0926 120.3085 120.5981 119.3092 119.3137 121.3768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 9 9 19 19 5 5 9 9 19 19 5 5 6 6 19 19 2 2 4 4 3 3 4 4 5 5 10 10 5 5 8 8 6 6 7 7 4 4 13 13 4 4 12 12 7 7 20 20 8 8 21 21 9 9 22 22 9 9 23 23 10 10 24 24 12 12 26 26 13 13 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 2 7 2 7 2 7 3 8 3 8 3 8 12 13 12 13 12 13 8 10 8 10 7 11 7 11 6 11 6 11 14 20 14 20 15 21 15 21 16 22 16 22 17 23 17 23 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 1 17 1 17 1 16 1 -177.9214 2.9456 -51.7127 129.1544 69.6384 -109.4946 178.4398 -2.4928 50.0392 -130.8934 -68.66 110.4075 171.8048 -9.7245 -66.9535 111.5172 50.894 -130.6353 178.4379 -1.2112 -2.4245 177.9263 -179.7922 0.6725 1.1481 -178.3871 0.7904 -179.6334 -179.5297 0.0466 179.5079 -0.4083 -0.1075 179.9763 179.5641 -0.5508 0.0741 179.9592 178.2443 -0.5651 -0.2837 -179.093 -178.2334 3.1842 0.2327 -178.3497 0.0493 -179.8863 179.9643 0.0287 -0.132 179.8351 179.9845 -0.0484 0.1332 -179.8505 178.9498 -1.0338 -0.0337 -179.6937 178.5733 -1.0867 0.0719 -179.8954 -179.9921 0.0406 179.8594 0.0731 -0.157 -179.9433 -179.9086 -0.1224 -0.2496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.0632999999998 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,7,8,4,5,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:27BrO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3s4;s5;s6s7;s4;s7;s8;s9;s9;s10;s11s14;s12;s13;s1s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.026175 0.000000 7.030112 4.745738 0.000000 6.171262 2.456879 2.457343 0.000000 6.886489 1.216694 3.582407 1.521463 0.000000 6.888080 3.582221 1.216669 1.521356 2.392180 0.000000 7.780836 2.376683 3.500337 2.418397 1.464582 2.339895 0.000000 7.781557 3.500646 2.375949 2.418280 2.339863 1.464491 1.392105 0.000000 4.684325 3.084761 3.085495 1.486938 2.493922 2.493866 3.472677 3.472559 0.000000 8.785244 3.013273 4.750816 3.769678 2.561728 3.655868 1.381303 2.422216 4.734508 0.000000 8.786505 4.751296 3.012145 3.769571 3.655838 2.561664 2.422140 1.381320 4.734340 2.843840 0.000000 4.161452 4.224755 3.533669 2.499949 3.742755 3.361756 4.774806 4.606810 1.397095 6.080924 5.810193 0.000000 4.161557 3.233561 3.979749 2.500294 2.847526 3.289305 3.630112 3.841188 1.397168 4.646940 4.981482 2.415928 0.000000 9.690001 4.388003 5.092042 4.742836 3.783009 4.204730 2.374346 2.756500 5.720820 1.397559 2.440904 7.038500 5.619045 0.000000 9.690509 5.092907 4.386858 4.742783 4.204765 3.782922 2.756459 2.374373 5.720720 2.440993 1.397473 6.924287 5.759197 1.408369 0.000000 2.855440 5.204392 4.662325 3.781759 4.862877 4.576730 5.882562 5.747304 2.419854 7.117171 6.887729 1.394861 2.789616 8.069880 7.970632 0.000000 2.855721 4.437798 5.008835 3.782051 4.212873 4.523759 4.998338 5.153933 2.420008 5.938878 6.204555 2.789831 1.394840 6.866969 6.982282 2.416028 0.000000 1.889870 5.292541 5.295173 4.281393 5.051708 5.052643 5.974865 5.975226 2.794456 7.057129 7.057723 2.416159 2.416050 7.995805 7.996014 1.394951 1.394999 0.000000 6.673070 2.786739 2.811108 1.096446 2.123859 2.139480 3.114054 3.120210 2.162949 4.406659 4.415638 2.678218 3.384686 5.397748 5.401381 4.050906 4.549060 4.813745 0.000000 9.027707 2.865616 5.655949 4.300063 2.871106 4.497980 2.159611 3.411860 5.167922 1.083883 3.927718 6.519501 4.965927 2.162470 3.425573 7.495924 6.192371 7.356133 4.864917 0.000000 9.030073 5.656426 2.864387 4.300049 4.498083 2.871156 3.411928 2.159744 5.167832 3.927829 1.083995 6.068993 5.508098 3.425538 2.162390 7.108357 6.635793 7.357339 4.879360 5.011702 0.000000 5.002370 4.631010 3.442889 2.719051 4.106585 3.467572 5.127056 4.844509 2.162659 6.481829 6.021576 1.086930 3.405704 7.406853 7.211881 2.147191 3.876701 3.396293 2.487123 6.964529 6.193950 0.000000 4.984418 2.906072 4.235772 2.746338 2.550011 3.359858 3.044721 3.472032 2.178231 3.837103 4.517886 3.414790 1.086065 4.789992 5.075472 3.874949 2.129339 3.384239 3.746928 4.104088 5.183566 4.325298 0.000000 10.553293 5.131973 6.170706 5.771320 4.697745 5.290771 3.364960 3.843262 6.719110 2.153667 3.417670 8.061093 6.518119 1.086906 2.160816 9.059218 7.718358 8.908885 6.406789 2.489513 4.313726 8.456091 5.613650 0.000000 10.554203 6.171633 5.130798 5.771320 5.290853 4.697735 3.843265 3.365063 6.719046 3.417760 2.153706 7.885338 6.729857 2.160786 1.086951 8.903471 7.898255 8.909305 6.412245 4.313773 2.489479 8.154460 6.038720 2.476373 0.000000 2.982734 6.140425 5.304217 4.643650 5.816489 5.385275 6.860900 6.652793 3.398141 8.129954 7.768622 2.144885 3.876528 9.072059 8.913843 1.087015 3.407289 2.164705 4.736742 8.520671 7.904485 2.454706 4.961942 10.079674 9.828429 0.000000 2.982758 4.951504 5.840137 4.644368 4.827170 5.304046 5.466879 5.718157 3.398543 6.214383 6.660248 3.876776 2.145275 7.085295 7.283087 3.407146 1.087047 2.164513 5.486027 6.382597 7.131387 4.963677 2.428695 7.836470 8.149152 4.315966 0.000000 0.8656541 0.1359264 0.1326414 -9.94234 -9.94202 -9.93882 -9.93876 -9.93783 -9.93698 -9.93120 -9.92973 -9.91972 -9.91923 -9.91817 -9.91634 -0.99820 -0.99399 -0.84079 -0.81805 -0.78634 -0.76043 -0.72346 -0.71343 -0.69899 -0.66030 -0.61211 -0.59962 -0.57341 -0.54988 -0.53219 -0.52648 -0.48481 -0.46385 -0.45990 -0.44643 -0.43489 -0.42280 -0.42159 -0.41578 -0.39535 -0.39358 -0.38524 -0.37903 -0.37473 -0.37116 -0.35525 -0.35212 -0.34127 -0.33860 -0.32396 -0.32027 -0.28529 -0.26777 -0.26718 -0.25705 -0.24458 -0.23569 -0.22511 -0.20659 -0.12337 -0.10474 -0.05094 -0.05005 -0.02904 -0.02079 -0.01882 0.04347 0.05126 0.06142 0.08340 0.08749 0.09493 0.10184 0.10369 0.10709 0.11693 0.12427 0.13699 0.13933 0.15370 0.16276 0.17009 0.17792 0.19128 0.19977 0.20343 0.21309 0.22042 0.22855 0.24461 0.24529 0.25416 0.26533 0.26960 0.28358 0.29219 0.29627 0.30474 0.30887 0.31314 0.31980 0.33056 0.33242 0.34244 0.34510 0.34873 0.34977 0.35454 0.36570 0.37126 0.37916 0.38384 0.38657 0.40000 0.40548 0.41045 0.41326 0.41951 0.42524 0.42932 0.43864 0.44949 0.45225 0.45498 0.46228 0.47378 0.48202 0.49972 0.50597 0.52233 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0.44592 -0.68447 0.07297 -0.08011 -0.46785 -0.12675 -0.20000 -0.27953 0.13208 0.72737 0.59873 -1.46400 -0.80365 -0.43088 0.58026 -0.31478 -0.44832 0.68063 0.29526 -1.20017 2.08019 0.98493 -0.16676 0.36573 0.14569 -1.98163 0.02530 1.68769 0.03462 -0.66117 -0.27980 0.67661 0.43289 0.00187 0.23235 0.00733 -0.10429 -0.13328 -0.25180 0.05893 0.56938 -0.12722 0.53020 -1.65005 -0.48414 -0.72341 -1.81499 0.16730 1.17383 0.24662 -0.25917 0.08689 -1.09105 -0.39546 2.86737 1.14904 1.18715 -1.08110 -0.01543 2.70018 0.06114 0.10984 -0.79118 -0.03865 -0.06750 -0.03080 -0.05529 -0.05393 -0.02940 -0.13185 -0.02433 -0.03509 -0.00497 0.00877 -0.03555 -0.02569 -0.01999 0.07874 -0.00426 0.01723 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21221 0.79211 1.02103 1.36040 1.29518 0.22604 0.53308 0.47334 0.01239 0.02317 0.02139 1.13247 0.85916 0.97746 0.84139 1.24829 1.11134 1.03533 0.38171 0.22045 0.31200 1.13247 0.85917 0.97774 0.83874 1.24325 1.08784 1.06261 0.38664 0.19586 0.35104 1.17411 0.81389 0.71797 0.68093 0.90226 0.88625 0.93126 0.08065 0.05757 0.25674 1.17452 0.81358 0.78916 0.33095 0.87759 0.87945 0.75585 0.19293 0.12165 0.14760 1.17453 0.81360 0.79203 0.31939 0.87209 0.88051 0.75796 0.15532 0.08466 0.14558 1.17429 0.81368 0.76023 0.40187 0.89782 0.93224 0.82076 0.03168 -0.19179 0.10766 1.17429 0.81368 0.76003 0.41481 0.89597 0.92865 0.82465 0.02744 -0.17010 0.13285 1.17432 0.81391 0.75666 0.35387 0.89240 0.85970 0.86657 -0.16735 -0.02953 -0.09567 1.17434 0.81397 0.75635 0.53840 0.87909 0.95916 0.79779 0.08298 0.21331 0.17156 1.17434 0.81396 0.75658 0.54063 0.87868 0.95825 0.79756 0.08317 0.20334 0.16752 1.17435 0.81400 0.75437 0.54034 0.91447 0.84730 0.87283 0.05798 0.20945 0.23307 1.17433 0.81397 0.75283 0.54133 0.93190 0.84618 0.86241 0.14051 0.16565 0.13101 1.17441 0.81409 0.76047 0.52117 0.89674 0.91918 0.79421 0.14205 0.02530 0.16478 1.17442 0.81409 0.76066 0.52292 0.89617 0.91169 0.80183 0.13926 -0.01588 0.20627 1.17436 0.81404 0.75524 0.50872 0.94181 0.84093 0.85033 0.10419 0.13306 0.05035 1.17435 0.81403 0.75500 0.51148 0.90678 0.84956 0.87763 -0.07898 0.18306 0.19259 1.17443 0.81400 0.74629 0.66918 0.81444 0.88498 0.87430 -0.03705 0.18668 0.12887 0.50781 0.19605 0.51563 0.19567 0.51522 0.19795 0.51862 0.22835 0.51992 0.24033 0.51819 0.23451 0.51808 0.23461 0.51638 0.23273 0.51644 0.23428 4.4441 -0.1614 -1.1135 4.5843 -100.5616 -120.0836 -109.3551 -4.2658 -9.3893 7.6693 9.4385 -10.0835 0.6450 -4.2658 -9.3893 7.6693 266.0898 -3.2228 47.4620 64.0122 11.1140 -2.4934 56.3374 18.1136 -2.8622 -14.3943 -6489.2604 -1011.0371 -739.8776 -166.7590 -401.9285 -82.3362 -11.0061 -199.8333 0.0734 -1203.5653 -1206.6063 -281.9414 16.6019 -90.6102 -2.6785 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 0 292.0632999999998 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,7,8,4,5,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:27BrO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3s4;s5;s6s7;s4;s7;s8;s9;s9;s10;s11s14;s12;s13;s1s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.303220 0.000000 7.016848 4.864315 0.000000 6.316068 2.506403 2.510974 0.000000 7.192217 1.257705 3.669980 1.548531 0.000000 7.051273 3.675171 1.255490 1.560774 2.448210 0.000000 8.240457 2.451349 3.593777 2.460293 1.493210 2.386325 0.000000 8.163953 3.594934 2.455213 2.465884 2.389047 1.491948 1.418735 0.000000 4.789073 3.178641 3.101720 1.528103 2.625353 2.585160 3.691693 3.672754 0.000000 9.402653 3.111405 4.869915 3.841852 2.617530 3.726325 1.410758 2.464079 5.011535 0.000000 9.265503 4.868935 3.121728 3.849006 3.729141 2.617159 2.464752 1.410834 4.982810 2.877915 0.000000 4.246105 4.505731 3.169181 2.533618 3.915741 3.196998 4.881418 4.566202 1.418384 6.259588 5.756424 0.000000 4.248974 3.166391 4.271624 2.582334 3.010035 3.636148 4.109457 4.388199 1.415990 5.217716 5.658887 2.440612 0.000000 10.366779 4.502394 5.222001 4.829260 3.855142 4.281941 2.419570 2.805748 6.024128 1.413267 2.468844 7.163749 6.310233 0.000000 10.305242 5.216399 4.511963 4.832129 4.284014 3.854144 2.806303 2.419349 6.012250 2.468785 1.413371 6.951799 6.495414 1.423800 0.000000 2.926807 5.512494 4.355865 3.844958 5.086314 4.492578 6.094792 5.814947 2.463318 7.428228 6.957705 1.411515 2.829839 8.344630 8.141383 0.000000 2.925791 4.476615 5.218726 3.877156 4.422206 4.817420 5.492370 5.676062 2.460069 6.568978 6.877759 2.824372 1.413695 7.620538 7.753893 2.457205 0.000000 1.966109 5.481429 5.235715 4.350093 5.270166 5.147464 6.330346 6.266664 2.822966 7.541743 7.432382 2.429024 2.432695 8.526282 8.478429 1.409663 1.408329 0.000000 6.739369 2.875148 2.863108 1.111481 2.155488 2.157611 3.099902 3.105258 2.148838 4.410525 4.418228 2.739426 3.334163 5.400514 5.403820 4.100521 4.522006 4.808144 0.000000 9.669276 2.934212 5.769809 4.356988 2.905293 4.564337 2.179331 3.454885 5.425579 1.094482 3.972329 6.757590 5.441552 2.195787 3.469212 7.868051 6.764133 7.851969 4.863912 0.000000 9.433044 5.770730 2.948482 4.367965 4.567327 2.906073 3.455486 2.179592 5.378610 3.972305 1.094460 5.917648 6.168919 3.469312 2.195962 7.070095 7.284215 7.665939 4.876142 5.066665 0.000000 5.094030 4.978745 2.762597 2.721265 4.248031 3.077238 5.069161 4.552983 2.180255 6.479174 5.648121 1.094821 3.434837 7.280655 6.929823 2.167397 3.919083 3.419300 2.615035 7.070839 5.679053 0.000000 5.088933 2.544164 4.742348 2.815019 2.635717 3.875503 3.677988 4.261520 2.184659 4.573225 5.505143 3.438707 1.093714 5.733805 6.125382 3.923228 2.163537 3.417629 3.645688 4.644868 6.173128 4.349127 0.000000 11.306595 5.251388 6.309144 5.865761 4.776715 5.376560 3.417953 3.900941 7.040387 2.176354 3.451492 8.220281 7.228861 1.095367 2.179429 9.380400 8.520158 9.495071 6.415193 2.533310 4.364884 8.363068 6.560944 0.000000 11.207319 6.303137 5.263120 5.869851 5.378650 4.776113 3.901500 3.417784 7.022428 3.451493 2.176371 7.895011 7.510379 2.179545 1.095372 9.062007 8.728036 9.419453 6.420122 4.364835 2.533436 7.823591 7.153681 2.493558 0.000000 3.031128 6.522892 4.852573 4.712982 6.054677 5.212141 7.019126 6.613035 3.453887 8.382961 7.683466 2.179876 3.923368 9.243778 8.937883 1.093529 3.447901 2.181153 4.827963 8.870135 7.674013 2.499192 5.016728 10.300242 9.815851 0.000000 3.027924 4.921656 6.181437 4.760413 5.048475 5.705232 6.077424 6.398775 3.450416 7.000784 7.558610 3.917977 2.180593 8.064027 8.309113 3.447423 1.093622 2.178840 5.453739 7.078304 8.024749 5.012698 2.491332 8.881688 9.268543 4.350667 0.000000 0.9422698 0.1246800 0.1184686 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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7875 NPrTT= 40576 LenC2= 7174 LenP2D= 24046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 4.90D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -739.582652758566 -739.544068317542 0.038584441024 -739.778605883466 -0.234537565924 -739.818318480157 -0.039712596691 -739.858791092193 -0.040472612036 -739.860014026035 -0.001222933842 -739.860205811183 -0.000191785148 -739.860226058318 -0.000020247135 -739.860228367829 -0.000002309511 -739.860228690742 -0.000000322914 -739.860228733324 -0.000000042581 -739.860228740014 -0.000000006690 -739.860228740626 -0.000000000612 -739.860228740693 -0.000000000067 -739.860228740684 0.000000000010 -739.860228741 15 7.286888149024e+02 -4.034187314054e+03 1.407736156818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154645. IVT= 139795 IEndB= 139795 NGot= 402653184 MDV= 204498440 LenX= 204498440 LenY= 204458398 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.74843316e+00 -6.35018984e-02 -4.38096344e-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 35 8 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 -0.024189714 -0.003435611 -0.010973847 -0.016050704 -0.053420864 0.027981173 -0.018120248 0.058915922 -0.003856536 0.005972520 -0.002432909 0.008995363 0.012050606 0.030071180 -0.013866177 0.011577404 -0.029256878 0.001678435 -0.002269746 -0.001590210 0.002394256 -0.003157521 0.001229522 0.000724139 -0.000713866 0.000440293 0.008135140 0.010925184 -0.013313401 -0.002407286 0.010272897 0.010727317 -0.009037388 -0.001787232 0.003583243 0.003143118 -0.001116318 -0.002207220 -0.007857027 0.008365150 -0.004307607 -0.003897516 0.008485248 0.001581229 -0.005432710 -0.009811942 0.008771093 0.006160550 0.000170517 -0.008093314 -0.010334133 0.010343554 0.001227525 0.004793241 -0.005984075 0.003696714 0.005882168 -0.001743170 -0.006595165 0.003087993 -0.001964792 0.007079320 -0.000922405 0.001309681 0.003138780 0.004121708 0.005624762 -0.003268768 -0.000029067 0.004708110 -0.002979462 -0.001968375 0.004613660 0.001605158 -0.003244356 -0.005136402 0.001825744 0.000632672 -0.002373562 -0.002991630 -0.003903133 0.058915922 0.012517472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.877378831365 -739.877457587535 -0.000078756169 -739.877439004399 0.000018583136 -739.877459277593 -0.000020273194 -739.877460114321 -0.000000836728 -739.877460162149 -0.000000047828 -739.877460164749 -0.000000002601 -739.877460164835 -0.000000000085 -739.877460164851 -0.000000000016 -739.877460164847 0.000000000004 -739.877460165 10 7.273911980656e+02 -3.976138049773e+03 1.379524494811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154645. IVT= 139795 IEndB= 139795 NGot= 402653184 MDV= 204498440 LenX= 204498440 LenY= 204458398 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= 19900 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 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 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 V V V -18.783666 -18.782509 -10.015922 -10.015626 -9.964345 -9.951575 -9.950812 -9.950529 -9.950255 -9.948516 -9.948306 -9.944165 -9.936596 -9.922706 -9.922672 -9.920156 -9.918738 -0.979772 -0.975651 -0.830907 -0.804833 -0.773807 -0.749388 -0.720185 -0.707431 -0.691761 -0.657918 -0.612718 -0.597007 -0.567386 -0.545439 -0.527962 -0.525911 -0.474445 -0.460284 -0.455908 -0.446471 -0.427648 -0.422186 -0.417022 -0.412127 -0.396787 -0.390098 -0.384517 -0.376511 -0.370712 -0.363431 -0.357870 -0.344593 -0.341197 -0.334889 -0.321559 -0.316560 -0.276336 -0.268563 -0.267470 -0.253257 -0.244090 -0.236724 -0.222390 -0.213351 -0.133925 -0.112484 -0.053062 -0.050712 -0.045577 -0.033615 -0.031177 0.046147 0.052941 0.059655 0.078559 0.080417 0.085491 0.094420 0.098945 0.103371 0.110339 0.117166 0.128544 0.142118 0.151164 0.156746 0.169059 0.175214 0.176811 0.186320 0.196525 0.206414 0.209045 0.221919 0.235095 0.238730 0.254526 0.256577 0.267654 0.270347 0.288125 0.294035 0.296782 0.301772 0.305391 0.311563 0.323056 0.325541 0.331402 0.337528 0.337723 0.343223 0.350143 0.353991 0.362026 0.366151 0.373479 0.382053 0.395452 0.397131 0.403866 0.407610 0.410408 0.415873 0.418144 0.427035 0.435230 0.440298 0.446896 0.456573 0.458283 0.472379 0.473231 0.503438 0.511735 0.519901 0.522270 0.534924 0.552594 0.565808 0.586801 0.587933 0.593055 0.612298 0.637647 0.647644 0.663449 0.679955 0.695378 0.703386 0.734214 0.761221 0.781717 0.786251 0.803218 0.808604 0.833206 0.844280 0.873378 0.895427 0.916336 0.921682 0.939773 0.954061 0.962850 0.983016 0.986366 1.012930 1.043362 1.049208 1.094714 1.098517 1.147900 1.158750 1.190530 1.196936 1.233677 1.269299 1.339806 1.408398 1.428205 1.454506 1.650653 1.724456 7.473779 22.239223 22.342302 22.467814 22.521160 22.540887 22.548714 22.557861 22.585404 22.631551 22.657660 22.658526 22.683367 22.690987 22.754056 22.769375 41.516903 41.548814 29.116660 29.116476 15.954662 15.954560 15.957340 15.951356 15.951083 15.956102 15.955961 15.954551 15.954708 15.954127 15.955479 15.954361 15.955115 15.954439 15.954501 2.615468 2.681784 1.555157 1.400215 1.411356 1.071151 1.663134 1.405685 1.614686 1.567211 1.777690 1.517218 1.446156 1.470270 1.447855 1.570852 1.076372 1.184776 1.422673 1.645813 1.317622 1.253924 1.362547 1.348179 2.099325 1.284231 1.456295 1.972623 1.192942 1.696487 1.524068 1.093405 1.441016 1.437116 1.395764 1.470516 0.935274 1.436674 1.256763 0.759526 1.653602 1.636523 1.891407 1.682766 1.887194 1.611479 1.442532 1.437027 1.430585 1.795842 1.748881 0.286267 0.366294 0.372613 1.334048 1.468605 1.814509 1.310287 1.304873 1.261752 1.237566 1.366581 1.544539 1.340424 1.572044 1.410656 1.174477 1.605270 1.633693 1.444449 1.177019 1.238710 1.357999 1.423465 1.385178 1.767467 1.360455 1.376023 1.770980 1.479908 1.416333 1.648811 1.409131 1.747149 2.045825 1.478786 1.455838 1.717668 1.554282 1.775808 1.502013 1.585757 1.459062 1.747230 1.819322 1.713045 1.814188 1.812293 1.908424 2.014871 1.909588 1.871780 1.992669 1.695741 1.745632 1.949236 1.966858 2.031381 1.769200 1.920901 1.378861 1.811770 1.453770 1.815375 1.934004 2.937106 2.317758 2.228082 1.941964 1.977081 3.176218 2.290897 2.560401 3.219155 2.034121 2.400174 2.299175 2.102561 2.467741 2.353777 2.146593 2.296299 2.479140 2.576904 2.067266 2.553932 2.614081 2.726737 2.771923 2.744209 2.840644 2.838788 2.908337 2.945566 2.953050 2.996392 3.051308 3.010493 2.874801 3.079357 2.835112 2.604225 2.677738 3.017609 2.615479 3.025963 2.733038 2.705513 2.735952 2.939039 2.868165 2.924653 5.157171 5.224109 3.357943 57.409109 57.406259 57.410872 57.404851 57.402403 57.409700 57.407611 57.406069 57.399056 57.394816 57.391640 57.390489 57.395772 57.385538 57.382237 105.843594 105.841331 7.273911980656D+02 PT5947.200S 2017-04-20T07:56:05.000+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 Br O 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 0.029660 -0.119599 -0.135361 -0.501651 -0.083277 0.004320 0.251572 0.197726 0.575117 -0.386938 -0.374035 -0.418153 -0.360121 -0.212407 -0.211426 -0.173028 -0.185500 -0.256123 0.296137 0.288699 0.286827 0.253036 0.239743 0.247302 0.247309 0.250892 0.249282 0.00000 -9.95157 -9.95081 -9.95053 -9.95025 -9.94852 -9.94831 -9.94417 -9.93660 -9.92271 -9.92267 -9.92016 -9.91874 -0.97977 -0.97565 -0.83091 -0.80483 -0.77381 -0.74939 -0.72018 -0.70743 -0.69176 -0.65792 -0.61272 -0.59701 -0.56739 -0.54544 -0.52796 -0.52591 -0.47444 -0.46028 -0.45591 -0.44647 -0.42765 -0.42219 -0.41702 -0.41213 -0.39679 -0.39010 -0.38452 -0.37651 -0.37071 -0.36343 -0.35787 -0.34459 -0.34120 -0.33489 -0.32156 -0.31656 -0.27634 -0.26856 -0.26747 -0.25326 -0.24409 -0.23672 -0.22239 -0.21335 -0.13393 -0.11248 -0.05306 -0.05071 -0.04558 -0.03361 -0.03118 0.04615 0.05294 0.05965 0.07856 0.08042 0.08549 0.09442 0.09895 0.10337 0.11034 0.11717 0.12854 0.14212 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-0.00298 -0.00135 -0.00466 0.00487 -0.00502 0.00290 -0.00376 0.02540 -0.01049 -0.00117 0.00566 0.00234 -0.00783 -0.06135 0.04004 0.00757 -0.13448 0.05214 -0.00571 -0.02127 -0.01591 -0.00888 -0.00227 -0.01445 0.06714 -0.01562 -0.14225 0.01352 0.00117 -0.00034 -0.02450 -0.00136 -0.00200 -0.02654 0.00594 0.02171 0.00920 0.02508 -0.00046 -0.14046 0.01776 0.03337 -0.26575 0.01134 -0.02442 -0.01866 0.04659 0.03638 0.20542 0.28382 0.10924 0.21275 0.01055 0.00474 -0.16751 0.38012 0.71708 0.37760 -0.15553 0.06193 -0.13961 -0.49113 0.47433 0.10234 -0.45058 0.35617 -0.62087 -0.40208 0.16247 0.26374 0.33594 0.99169 -0.33918 -0.42800 0.01015 -0.12568 0.11041 0.03019 0.12240 0.36182 0.29988 1.05680 0.82327 -0.94114 -0.97918 -0.40625 0.67468 0.05297 -0.23829 -0.00457 1.03051 -0.32323 -0.86661 -1.00359 0.34155 1.13258 -0.30321 -0.18712 -0.25435 0.11254 0.29864 -0.25382 -1.10886 0.24060 0.24903 0.15399 -0.09370 0.66285 -0.19986 0.88970 -0.96076 -0.04260 -1.48151 1.44474 -0.80309 0.07859 0.65895 -1.80535 1.29527 0.52439 -1.19221 -0.96184 0.58689 0.52715 0.27615 -1.01941 0.24786 -0.45498 0.05045 0.17642 -0.09801 0.02582 -0.02144 -0.94419 0.48859 0.34320 -0.43922 -1.22627 -1.29185 -0.87850 -0.84954 1.13761 0.21309 0.20301 -0.07158 -1.08698 -0.71034 -2.43318 1.42623 -1.97907 -0.16207 0.20904 2.64264 0.00697 0.04265 -0.74429 -0.04413 -0.05617 -0.02514 -0.06297 -0.00112 0.02728 0.13650 -0.03698 -0.02269 0.00070 -0.01942 -0.04984 -0.01240 -0.00721 0.09520 -0.00306 0.00890 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21401 0.78316 0.98470 1.36882 1.30644 0.22322 0.54740 0.50810 0.01085 0.02719 0.02149 1.13255 0.85910 0.97997 0.86416 1.28001 1.08362 0.99769 0.39727 0.22238 0.33860 1.13255 0.85910 0.98085 0.85962 1.25822 1.07577 1.02701 0.39056 0.22304 0.35725 1.17422 0.81393 0.71497 0.70589 0.88314 0.86531 0.92040 0.06699 0.08057 0.22625 1.17462 0.81365 0.78602 0.39058 0.88682 0.86848 0.70691 0.20132 0.10166 0.15334 1.17464 0.81365 0.78906 0.38332 0.87827 0.86545 0.71233 0.14635 0.07792 0.14797 1.17436 0.81374 0.75580 0.46941 0.89973 0.91910 0.79005 -0.01166 -0.23381 0.15865 1.17436 0.81373 0.75551 0.47399 0.89565 0.91797 0.79503 -0.01140 -0.20006 0.16932 1.17438 0.81397 0.75336 0.40191 0.86398 0.89625 0.82449 -0.12578 -0.12869 0.05547 1.17440 0.81401 0.75647 0.55671 0.88616 0.95575 0.76495 0.07132 0.20004 0.18639 1.17440 0.81399 0.75648 0.56050 0.88551 0.95585 0.76433 0.07346 0.19486 0.18299 1.17439 0.81404 0.75425 0.55273 0.89773 0.89305 0.82247 0.02722 0.16884 0.23981 1.17439 0.81400 0.75301 0.56842 0.90984 0.89658 0.80654 0.10773 0.16999 0.17385 1.17445 0.81412 0.76032 0.53287 0.91308 0.91244 0.76528 0.13349 0.00466 0.19715 1.17445 0.81412 0.76062 0.53248 0.91008 0.91048 0.77000 0.11917 -0.00463 0.21889 1.17439 0.81407 0.75493 0.52618 0.91712 0.88684 0.81149 0.06138 0.12146 0.12849 1.17439 0.81407 0.75517 0.52414 0.89539 0.89018 0.83015 -0.02923 0.12761 0.20699 1.17454 0.81400 0.74949 0.66999 0.76567 0.91671 0.83768 0.00851 0.09663 0.18122 0.49985 0.21469 0.51047 0.20787 0.51032 0.20890 0.51316 0.22955 0.51398 0.23202 0.51387 0.24237 0.51378 0.24265 0.51232 0.23632 0.51227 0.23747 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 Br O 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 0.004608 -0.155338 -0.163978 -0.451677 -0.083402 0.011045 0.264646 0.215897 0.470662 -0.366194 -0.362376 -0.344521 -0.374340 -0.207854 -0.205673 -0.196332 -0.188863 -0.214459 0.285455 0.281659 0.280784 0.257295 0.253996 0.243762 0.243573 0.251362 0.250264 0.00000 2.20059944e+00 6.54489633e-02 -2.22059837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5934 0.1664 -0.5644 5.6242 -101.5426 -118.0934 -111.9413 -1.9586 -7.9350 6.2537 8.9832 -7.5677 -1.4156 -1.9586 -7.9350 6.2537 339.2622 5.2677 55.8912 63.4547 10.2645 -6.0206 63.7315 10.5055 -1.6489 -15.7369 -7383.2067 -1101.6444 -546.9163 -97.0815 -415.0507 -15.1259 27.6711 -214.3201 7.0515 -1322.7671 -1371.3227 -265.3807 20.0963 -93.5757 13.4685 0 -739.8774602 7.293E-9 2.158E-5 6.6787942,-5.6263652,-1.052429,-1.4561903,-5.8995016,4.6494392 C01 [X(C15H9Br1O2)] 2.2005994 0.065449 -0.2220598 @ 0.000007060 -0.000008039 0.000002383 0.000012632 -0.000020262 0.000017498 -0.000030461 -0.000047167 -0.000005762 -0.000018635 -0.000069921 -0.000029560 -0.000035107 0.000041041 -0.000005575 0.000000021 0.000068071 0.000041980 0.000014225 0.000003987 0.000005525 0.000006060 -0.000005065 -0.000010828 -0.000004338 0.000054716 0.000023547 0.000012943 0.000007561 -0.000001502 0.000003196 -0.000006967 -0.000005133 0.000061738 -0.000032482 -0.000006168 -0.000004638 -0.000027093 -0.000012666 -0.000006114 -0.000028131 0.000010035 -0.000007041 0.000027888 -0.000000199 -0.000027964 -0.000019058 -0.000024148 0.000033031 -0.000012081 -0.000002868 -0.000028596 0.000031599 0.000008638 0.000013349 0.000016888 0.000004987 -0.000001817 0.000001542 0.000005466 0.000002539 0.000001090 -0.000000752 -0.000000806 0.000011502 -0.000004620 -0.000017469 0.000005774 -0.000007825 0.000005376 0.000009443 -0.000000762 0.000005474 -0.000005951 0.000001447 0.000005933 0.000003571 -0.000000985 -0.000000590 -0.000002456 -0.000002155 292.0632999999998 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,7,8,4,5,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:27BrO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3s4;s5;s6s7;s4;s7;s8;s9;s9;s10;s11s14;s12;s13;s1s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000014369 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H9BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.0632999999998 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,7,8,4,5,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:27BrO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3s4;s5;s6s7;s4;s7;s8;s9;s9;s10;s11s14;s12;s13;s1s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7582.inp" -scrdir="/scratch/" chk=000014369-Freq.chk nprocshared=4 mem=3GB #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 000014369 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 79 16 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 78.9183361 15.9949146 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 3 0 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 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| 0.000091 0.000030 0.074113 0.022914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.827951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1129.3449092462 199 463 199 61 61 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 27 27 27 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 0 292.0632999999998 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,7,8,4,5,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:27BrO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3s4;s5;s6s7;s4;s7;s8;s9;s9;s10;s11s14;s12;s13;s1s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.303220 0.000000 7.016848 4.864315 0.000000 6.316068 2.506403 2.510974 0.000000 7.192217 1.257705 3.669980 1.548531 0.000000 7.051272 3.675171 1.255490 1.560773 2.448210 0.000000 8.240457 2.451350 3.593777 2.460294 1.493211 2.386325 0.000000 8.163953 3.594934 2.455213 2.465884 2.389047 1.491949 1.418734 0.000000 4.789074 3.178642 3.101719 1.528103 2.625353 2.585159 3.691693 3.672755 0.000000 9.402653 3.111405 4.869915 3.841852 2.617530 3.726326 1.410758 2.464079 5.011535 0.000000 9.265502 4.868935 3.121728 3.849006 3.729141 2.617159 2.464751 1.410833 4.982809 2.877915 0.000000 4.246105 4.505732 3.169181 2.533619 3.915742 3.196998 4.881419 4.566203 1.418384 6.259589 5.756424 0.000000 4.248974 3.166391 4.271623 2.582334 3.010035 3.636148 4.109457 4.388199 1.415990 5.217716 5.658886 2.440612 0.000000 10.366779 4.502394 5.222000 4.829260 3.855143 4.281942 2.419570 2.805747 6.024128 1.413267 2.468843 7.163749 6.310234 0.000000 10.305242 5.216399 4.511963 4.832130 4.284015 3.854145 2.806302 2.419349 6.012251 2.468786 1.413372 6.951800 6.495414 1.423799 0.000000 2.926808 5.512494 4.355864 3.844958 5.086314 4.492577 6.094793 5.814947 2.463317 7.428227 6.957705 1.411514 2.829839 8.344629 8.141383 0.000000 2.925791 4.476615 5.218726 3.877156 4.422206 4.817421 5.492371 5.676062 2.460069 6.568978 6.877759 2.824373 1.413695 7.620538 7.753894 2.457205 0.000000 1.966109 5.481428 5.235714 4.350092 5.270165 5.147463 6.330346 6.266663 2.822966 7.541742 7.432381 2.429024 2.432695 8.526282 8.478429 1.409663 1.408329 0.000000 6.739369 2.875148 2.863108 1.111481 2.155488 2.157611 3.099902 3.105258 2.148837 4.410525 4.418228 2.739426 3.334163 5.400514 5.403821 4.100521 4.522006 4.808144 0.000000 9.669275 2.934212 5.769809 4.356988 2.905293 4.564338 2.179331 3.454884 5.425579 1.094482 3.972328 6.757590 5.441551 2.195787 3.469212 7.868050 6.764133 7.851968 4.863912 0.000000 9.433044 5.770729 2.948482 4.367965 4.567327 2.906073 3.455485 2.179592 5.378609 3.972304 1.094459 5.917648 6.168919 3.469311 2.195962 7.070094 7.284216 7.665938 4.876142 5.066664 0.000000 5.094030 4.978745 2.762596 2.721264 4.248031 3.077237 5.069160 4.552983 2.180254 6.479174 5.648120 1.094821 3.434836 7.280655 6.929823 2.167397 3.919083 3.419299 2.615035 7.070838 5.679053 0.000000 5.088933 2.544163 4.742348 2.815019 2.635717 3.875503 3.677989 4.261520 2.184659 4.573224 5.505142 3.438707 1.093715 5.733805 6.125383 3.923228 2.163537 3.417629 3.645688 4.644867 6.173128 4.349127 0.000000 11.306596 5.251389 6.309144 5.865762 4.776715 5.376561 3.417953 3.900941 7.040388 2.176355 3.451492 8.220282 7.228861 1.095367 2.179428 9.380400 8.520159 9.495071 6.415194 2.533310 4.364884 8.363068 6.560945 0.000000 11.207319 6.303137 5.263121 5.869851 5.378650 4.776115 3.901500 3.417784 7.022428 3.451494 2.176372 7.895012 7.510379 2.179544 1.095372 9.062007 8.728037 9.419453 6.420123 4.364835 2.533437 7.823591 7.153681 2.493558 0.000000 3.031128 6.522891 4.852573 4.712982 6.054677 5.212141 7.019126 6.613035 3.453886 8.382961 7.683465 2.179875 3.923367 9.243778 8.937884 1.093529 3.447900 2.181152 4.827963 8.870134 7.674012 2.499192 5.016728 10.300242 9.815851 0.000000 3.027924 4.921656 6.181437 4.760412 5.048475 5.705232 6.077424 6.398776 3.450417 7.000784 7.558609 3.917977 2.180593 8.064027 8.309114 3.447423 1.093622 2.178840 5.453739 7.078303 8.024749 5.012698 2.491332 8.881689 9.268544 4.350666 0.000000 C15H9BrO2 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 0 292.0632999999998 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,7,8,4,5,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:27BrO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3s4;s5;s6s7;s4;s7;s8;s9;s9;s10;s11s14;s12;s13;s1s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9422698 0.1246800 0.1184686 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= 7875 NPrTT= 40576 LenC2= 7174 LenP2D= 24046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 4.90D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -739.609249829651 -739.495836599093 0.113413230559 -739.794469143677 -0.298632544585 -739.852958544463 -0.058489400786 -739.876219328944 -0.023260784481 -739.877234374285 -0.001015045341 -739.877430251435 -0.000195877150 -739.877440477680 -0.000010226245 -739.877447324011 -0.000006846331 -739.877447647786 -0.000000323775 -739.877447691268 -0.000000043482 -739.877447696181 -0.000000004913 -739.877447697097 -0.000000000917 -739.877447697251 -0.000000000153 -739.877447697268 -0.000000000017 -739.877447697 15 7.273912609936e+02 -3.976138299983e+03 1.379524682045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=202154969. IVT= 140119 IEndB= 140119 NGot= 402653184 MDV= 204498116 LenX= 204498116 LenY= 204458074 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652711 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=202023165. 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 1.00D-14 1.19D-09 XBig12= 5.28D+02 1.39D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 1.63D+02 2.66D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 7.01D-01 1.54D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 8.45D-04 3.76D-03. 72 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 1.77D-07 6.31D-05. 15 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 2.41D-11 5.59D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 6.55D-15 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 416 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.136 -7.679 164.607 -16.879 5.674 104.199 451.821 -23.912 405.045 -40.387 10.845 195.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1704.400S 2017-04-20T08:03:20.000+02:00 -18.78367 -18.78250 -10.01592 -10.01562 -9.96434 -9.95157 -9.95081 -9.95053 -9.95025 -9.94851 -9.94830 -9.94417 -9.93660 -9.92270 -9.92267 -9.92016 -9.91874 -0.97977 -0.97565 -0.83090 -0.80484 -0.77381 -0.74939 -0.72018 -0.70743 -0.69176 -0.65792 -0.61271 -0.59701 -0.56739 -0.54544 -0.52796 -0.52591 -0.47445 -0.46028 -0.45591 -0.44647 -0.42765 -0.42218 -0.41702 -0.41213 -0.39678 -0.39009 -0.38452 -0.37651 -0.37071 -0.36343 -0.35787 -0.34459 -0.34119 -0.33489 -0.32156 -0.31656 -0.27634 -0.26856 -0.26747 -0.25326 -0.24409 -0.23672 -0.22239 -0.21335 -0.13392 -0.11248 -0.05306 -0.05071 -0.04558 -0.03361 -0.03117 0.04614 0.05294 0.05967 0.07857 0.08041 0.08549 0.09442 0.09895 0.10337 0.11034 0.11716 0.12854 0.14211 0.15116 0.15675 0.16906 0.17522 0.17682 0.18632 0.19652 0.20643 0.20904 0.22195 0.23510 0.23873 0.25457 0.25658 0.26765 0.27037 0.28813 0.29405 0.29680 0.30179 0.30539 0.31158 0.32309 0.32554 0.33140 0.33752 0.33774 0.34323 0.35015 0.35401 0.36202 0.36615 0.37347 0.38206 0.39547 0.39714 0.40387 0.40761 0.41040 0.41588 0.41814 0.42705 0.43522 0.44029 0.44691 0.45659 0.45828 0.47235 0.47321 0.50342 0.51175 0.51989 0.52227 0.53493 0.55262 0.56582 0.58681 0.58794 0.59305 0.61229 0.63763 0.64762 0.66346 0.67995 0.69536 0.70337 0.73420 0.76122 0.78171 0.78622 0.80320 0.80860 0.83321 0.84428 0.87341 0.89542 0.91635 0.92168 0.93980 0.95406 0.96284 0.98306 0.98635 1.01293 1.04334 1.04922 1.09469 1.09852 1.14793 1.15877 1.19054 1.19695 1.23369 1.26930 1.33981 1.40839 1.42821 1.45450 1.65065 1.72444 7.47376 22.23923 22.34230 22.46782 22.52116 22.54089 22.54872 22.55786 22.58541 22.63155 22.65767 22.65853 22.68337 22.69099 22.75406 22.76938 41.51691 41.54882 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 Br O 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 0.004618 -0.155373 -0.163973 -0.452036 -0.083285 0.011148 0.264799 0.215940 0.470726 -0.366290 -0.362388 -0.344502 -0.374400 -0.207860 -0.205688 -0.196259 -0.188867 -0.214507 0.285516 0.281666 0.280773 0.257311 0.253987 0.243758 0.243572 0.251335 0.250280 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 18 Br O O C C C C C C C C C C C C C C C 0.004618 -0.155373 -0.163973 -0.166520 -0.083285 0.011148 0.264799 0.215940 0.470726 -0.084624 -0.081615 -0.087191 -0.120414 0.035898 0.037884 0.055076 0.061413 -0.214507 0.00000 2.17114202e+00 5.27566805e-02 -4.23074829e-01 2.77135868e+02 -7.67897987e+00 1.64606502e+02 -1.68789225e+01 5.67443707e+00 1.04198876e+02 -7.2140 -2.9560 -0.0002 0.0004 0.0006 2.3098 17.3086 21.8802 50.4518 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0621 21.6780 50.4509 100.5117 124.0061 137.8419 169.9078 188.2649 238.1648 261.8899 313.9674 324.2287 344.3615 400.3503 404.1753 435.0186 473.5925 508.5880 523.8771 526.4898 600.7192 612.9243 626.1828 682.5831 689.5964 710.6633 761.1899 769.8559 793.9537 810.4631 827.9978 840.3355 869.7797 910.8495 951.1456 967.5382 975.6868 986.1978 996.1598 1006.8335 1014.8600 1053.7616 1068.2123 1081.6656 1116.2752 1161.9192 1171.0185 1181.6002 1189.6469 1197.4591 1224.8820 1262.7188 1281.1158 1302.5200 1366.9452 1391.5936 1409.0475 1452.0934 1454.1694 1474.4944 1578.4177 1589.5757 1595.4415 1599.8754 1628.8830 1654.9546 2966.6108 3139.6564 3149.4996 3152.9750 3156.6934 3164.3473 3172.3863 3173.8801 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