Gaussian 09 GINC-KIMIK2070 CBGUSER 000178461 EM64L-G09RevD.01 13-Sep-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 367.9372999999999 0 1 AuxInfo=1/0/N:9,10,11,18,12,15,13,14,16,17,8,1,2,7,6,5,4,3/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1/rA:32BrBrOO1O1NN2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;;s3s4s12;s6;s5s12s14;s1s7s14;s2s6s7;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8945.inp" -scrdir="/scratch/" chk=000178461.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 000178461 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 79 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 1 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 14 14 18 18 18 16 17 8 13 13 15 14 17 18 16 17 9 10 11 19 20 21 22 23 24 25 26 27 13 15 28 29 15 16 30 31 32 1.8845 1.9037 1.4281 1.3692 1.2226 1.2318 1.341 1.3671 1.4454 1.3725 1.3145 1.5279 1.5271 1.528 1.0962 1.0966 1.0929 1.096 1.0962 1.0949 1.0928 1.0966 1.0963 1.5117 1.5243 1.0965 1.0957 1.4742 1.3466 1.0928 1.0928 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 14 14 17 16 3 3 3 9 9 10 8 8 8 19 19 20 8 8 8 22 22 23 8 8 8 25 25 26 13 13 13 15 15 28 3 3 4 6 6 15 5 5 12 1 1 7 2 2 6 6 6 6 30 30 31 3 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 13 17 18 18 17 9 10 11 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 15 28 29 28 29 29 4 12 12 15 16 16 12 14 14 7 14 14 6 7 7 30 31 32 31 32 32 115.6562 105.8789 127.5643 126.5568 104.7582 108.5559 107.5261 108.5699 110.608 110.8885 110.5856 111.0018 110.3876 114.585 107.7875 107.1629 105.5581 110.7589 110.7497 111.8861 106.3954 108.4271 108.4277 114.5991 110.4243 110.9238 105.6838 107.0392 107.8199 116.6819 108.0929 108.2264 106.519 109.3824 107.5915 125.4522 108.7284 125.8072 123.7455 107.871 128.3835 120.2772 121.9291 117.7904 122.4039 127.9034 109.6927 125.4444 122.7564 111.7992 108.1573 109.126 110.2074 110.7033 110.2046 108.4365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 17 17 18 18 14 14 18 18 14 14 14 17 17 17 17 17 16 16 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 15 15 28 28 29 29 13 13 28 28 29 29 6 6 16 16 6 6 15 15 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 8 8 8 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 16 16 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 9 10 11 4 12 15 16 15 16 2 7 2 7 30 31 32 30 31 32 1 14 2 6 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 4 3 4 3 4 5 14 5 14 5 14 5 12 5 12 1 7 1 7 60.0021 179.6953 -60.6305 -0.0043 178.7853 179.9913 -0.0052 -0.0201 179.9833 179.9775 -0.0049 -0.0112 -179.9936 102.2956 -137.2053 -18.2368 -77.7181 42.781 161.7495 -179.9908 -0.0158 -179.9703 0.0126 44.7001 164.1572 -76.8498 -73.0488 46.4083 165.4013 163.8872 -76.6557 42.3373 58.8578 -58.9433 179.96 177.2358 59.4347 -61.6619 -59.5246 -177.3257 61.5776 75.7081 -165.1 -45.6288 -43.4706 75.7214 -164.8075 -166.5475 -47.3556 72.1156 -178.2323 0.5519 61.8363 -119.3795 -54.4163 124.3679 -61.2543 119.3929 59.5147 -119.8382 175.524 -3.8289 -59.9856 119.3559 120.0102 -60.6483 179.9865 0.0132 -0.0099 -179.9831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 9045 NPrTT= 44941 LenC2= 8082 LenP2D= 26213. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 210 RedAO= T EigKep= 1.19D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00299 0.00362 0.00386 0.00410 0.00884 0.00992 0.01201 0.01638 0.02131 0.02357 0.02400 0.02686 0.02800 0.03187 0.03876 0.04028 0.04404 0.04932 0.05502 0.05532 0.05620 0.05708 0.05763 0.05809 0.06432 0.06478 0.07673 0.07768 0.08167 0.10036 0.13712 0.15462 0.15851 0.15915 0.15991 0.16000 0.16001 0.16005 0.16008 0.16029 0.16087 0.16168 0.16592 0.16914 0.18190 0.18332 0.19024 0.21019 0.23306 0.23909 0.24619 0.24962 0.25034 0.25109 0.25197 0.25524 0.27151 0.29050 0.29741 0.29775 0.29925 0.31301 0.32443 0.34006 0.34069 0.34076 0.34093 0.34118 0.34119 0.34185 0.34203 0.34228 0.34475 0.34497 0.34529 0.34662 0.35042 0.38907 0.40128 0.42837 0.45641 0.50518 0.51613 0.52369 0.57937 0.60726 0.71903 0.89388 0.92125 RFO step: Lambda=-4.04636725D-07. 1 2 3 0.00237206 0.00000261 0.00000000 0.00000173 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.63792 3.61795 2.90775 2.61427 2.36744 2.40483 2.70046 2.60899 2.79567 2.60028 2.54454 2.91173 2.90486 2.91140 2.08693 2.08889 2.08098 2.08538 2.08527 2.08759 2.08065 2.08891 2.08702 2.89793 2.88652 2.08729 2.08405 2.78479 2.68757 2.08531 2.08321 2.07362 2.11568 1.85826 2.23964 2.18241 1.82147 1.90193 1.77516 1.90363 1.95065 1.97078 1.95058 1.93084 1.90527 1.94223 1.88595 1.90428 1.89405 1.93111 1.93212 1.91651 1.89293 1.89486 1.89545 1.94498 1.90485 1.92884 1.89621 1.90033 1.88746 1.96410 1.88569 1.90240 1.86302 1.96649 1.87818 2.20019 1.90097 2.18164 2.14873 1.80456 2.32907 2.07136 2.12785 2.08397 2.05962 2.26239 1.96096 2.14075 2.16292 1.97943 1.91553 1.90944 1.88894 1.90733 1.92422 1.91828 1.07919 3.14117 -1.07941 0.01406 -3.09879 -3.11065 -0.00725 0.10993 -3.06985 -3.11481 0.01308 -0.04890 3.07898 1.89028 -2.30029 -0.21039 -1.15875 0.93386 3.02376 3.12871 0.00773 3.11482 -0.01287 0.95944 3.03255 -1.16055 -0.98857 1.08455 -3.10855 3.07761 -1.13246 0.95762 1.05139 -1.04769 -3.14043 3.07806 0.97898 -1.11376 -0.97723 -3.07631 1.11414 1.18012 -3.00884 -0.93534 -0.93708 1.15714 -3.05255 3.12905 -1.05991 1.01359 -3.01866 0.15130 1.21216 -1.90107 -0.82394 2.34601 -1.91367 1.22406 0.15206 -2.99339 2.20998 -0.93546 0.18156 -2.95605 -2.90885 0.23673 -3.11819 -0.00023 -0.02067 3.09729 0.00000 0.00000 -0.00021 0.00006 -0.00001 -0.00009 -0.00009 0.00002 -0.00004 -0.00006 -0.00007 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 -0.00005 0.00002 0.00004 -0.00009 -0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00010 0.00010 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00006 -0.00004 -0.00002 0.00000 0.00001 -0.00008 0.00001 0.00007 0.00004 -0.00009 0.00005 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00004 -0.00001 0.00002 0.00005 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00004 0.00005 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00005 0.00009 -0.00072 -0.00023 0.00013 -0.00010 -0.00026 0.00016 0.00004 0.00009 -0.00007 0.00006 0.00017 0.00013 0.00005 -0.00003 0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00002 0.00002 -0.00020 0.00003 -0.00001 0.00008 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00023 -0.00003 -0.00012 0.00022 0.00003 0.00001 0.00019 0.00014 -0.00006 -0.00007 -0.00016 -0.00020 0.00005 0.00008 0.00003 -0.00009 0.00014 -0.00016 -0.00005 0.00000 0.00010 0.00005 0.00008 -0.00020 -0.00010 -0.00002 0.00009 0.00025 -0.00002 0.00028 0.00028 -0.00030 0.00020 -0.00030 -0.00015 -0.00002 -0.00002 0.00005 0.00007 0.00014 -0.00020 0.00022 -0.00006 -0.00016 -0.00001 0.00011 -0.00010 -0.00007 0.00010 -0.00004 -0.00001 -0.00004 -0.00005 -0.00004 0.00002 0.00012 0.00009 0.00011 0.00008 0.00000 -0.00018 -0.00027 -0.00013 -0.00129 -0.00115 0.00025 0.00012 0.00121 0.00108 -0.00013 -0.00022 -0.00012 -0.00132 -0.00140 -0.00131 0.00004 -0.00004 -0.00019 -0.00005 -0.00144 -0.00149 -0.00124 -0.00164 -0.00169 -0.00144 -0.00130 -0.00135 -0.00110 -0.00017 -0.00015 -0.00021 -0.00008 -0.00006 -0.00012 -0.00037 -0.00035 -0.00041 -0.00087 -0.00095 -0.00104 -0.00094 -0.00101 -0.00111 -0.00065 -0.00073 -0.00082 -0.00414 -0.00431 -0.00473 -0.00491 -0.00455 -0.00472 0.00045 -0.00046 0.00109 0.00017 0.00086 -0.00006 0.00116 0.00210 0.00096 0.00190 0.00001 0.00010 0.00019 0.00028 -0.00003 -0.00006 -0.00034 0.00010 -0.00001 -0.00004 0.00001 -0.00006 -0.00005 -0.00011 -0.00008 0.00004 0.00001 0.00007 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00015 -0.00010 0.00004 0.00003 -0.00001 -0.00001 -0.00005 0.00002 -0.00001 0.00008 0.00005 0.00007 0.00005 0.00006 0.00003 0.00010 0.00009 0.00000 -0.00022 0.00003 -0.00004 0.00010 -0.00016 -0.00006 0.00006 0.00012 0.00001 0.00004 -0.00005 -0.00006 0.00001 0.00005 -0.00014 -0.00003 0.00015 -0.00006 0.00004 0.00005 0.00005 -0.00013 0.00009 -0.00016 0.00043 -0.00033 -0.00009 0.00015 -0.00007 -0.00001 -0.00006 0.00013 -0.00018 -0.00006 0.00023 0.00000 -0.00003 0.00001 -0.00004 0.00008 -0.00004 0.00005 -0.00007 0.00014 0.00009 -0.00004 -0.00017 -0.00068 -0.00061 -0.00049 -0.00002 0.00025 -0.00010 0.00122 -0.00231 -0.00099 -0.00074 -0.00093 0.00138 0.00119 0.00308 0.00318 0.00302 0.00050 0.00060 0.00044 -0.00034 0.00066 -0.00001 0.00018 -0.00052 -0.00056 -0.00046 -0.00067 -0.00071 -0.00060 -0.00053 -0.00057 -0.00046 -0.00093 -0.00089 -0.00094 -0.00084 -0.00079 -0.00085 -0.00110 -0.00106 -0.00112 0.00005 -0.00014 -0.00001 0.00008 -0.00010 0.00003 0.00024 0.00005 0.00018 0.00280 0.00306 0.00305 0.00331 0.00346 0.00372 0.00025 0.00059 0.00001 0.00035 -0.00024 0.00010 0.00164 0.00128 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-0.00196 -0.00205 -0.00169 -0.00230 -0.00239 -0.00204 -0.00183 -0.00192 -0.00156 -0.00110 -0.00104 -0.00116 -0.00092 -0.00086 -0.00097 -0.00147 -0.00141 -0.00152 -0.00083 -0.00109 -0.00105 -0.00085 -0.00112 -0.00108 -0.00042 -0.00068 -0.00064 -0.00134 -0.00126 -0.00168 -0.00160 -0.00109 -0.00100 0.00070 0.00012 0.00110 0.00053 0.00061 0.00004 0.00279 0.00339 0.00084 0.00143 -0.00003 -0.00109 0.00165 0.00060 3.63794 3.61798 2.90670 2.61414 2.36757 2.40469 2.70021 2.60908 2.79566 2.60026 2.54439 2.91183 2.90504 2.91161 2.08698 2.08885 2.08096 2.08539 2.08526 2.08755 2.08061 2.08889 2.08697 2.89758 2.88645 2.08732 2.08416 2.78477 2.68752 2.08528 2.08322 2.07359 2.11598 1.85828 2.23959 2.18268 1.82156 1.90197 1.77545 1.90386 1.95059 1.97049 1.95044 1.93060 1.90541 1.94214 1.88593 1.90425 1.89430 1.93095 1.93212 1.91646 1.89297 1.89493 1.89557 1.94463 1.90472 1.92897 1.89624 1.90063 1.88749 1.96443 1.88584 1.90218 1.86306 1.96662 1.87770 2.20008 1.90110 2.18162 2.14879 1.80464 2.32900 2.07140 2.12773 2.08404 2.05961 2.26247 1.96086 2.14064 2.16310 1.97935 1.91556 1.90934 1.88902 1.90738 1.92420 1.91823 1.07860 3.14067 -1.07981 0.01404 -3.09872 -3.11102 -0.00616 0.10634 -3.07199 -3.11530 0.01227 -0.04631 3.08125 1.89323 -2.29732 -0.20748 -1.15957 0.93306 3.02290 3.12842 0.00836 3.11462 -0.01274 0.95747 3.03050 -1.16224 -0.99087 1.08216 -3.11059 3.07578 -1.13438 0.95606 1.05029 -1.04873 -3.14159 3.07715 0.97813 -1.11473 -0.97870 -3.07772 1.11261 1.17930 -3.00993 -0.93639 -0.93794 1.15602 -3.05363 3.12863 -1.06059 1.01294 -3.02000 0.15004 1.21048 -1.90266 -0.82503 2.34501 -1.91298 1.22419 0.15316 -2.99286 2.21060 -0.93542 0.18435 -2.95267 -2.90801 0.23816 -3.11823 -0.00132 -0.01902 3.09789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000035 0.009109 0.002371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.960868e-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 R30 R31 R32 1 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 14 14 18 18 18 16 17 8 13 13 15 14 17 18 16 17 9 10 11 19 20 21 22 23 24 25 26 27 13 15 28 29 15 16 30 31 32 1.9251 1.9145 1.5387 1.3834 1.2528 1.2726 1.429 1.3806 1.4794 1.376 1.3465 1.5408 1.5372 1.5406 1.1044 1.1054 1.1012 1.1035 1.1035 1.1047 1.101 1.1054 1.1044 1.5335 1.5275 1.1045 1.1028 1.4736 1.4222 1.1035 1.1024 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 14 14 17 16 3 3 3 9 9 10 8 8 8 19 19 20 8 8 8 22 22 23 8 8 8 25 25 26 13 13 13 15 15 28 3 3 4 6 6 15 5 5 12 1 1 7 2 2 6 6 6 6 30 30 31 3 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 13 17 18 18 17 9 10 11 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 15 28 29 28 29 29 4 12 12 15 16 16 12 14 14 7 14 14 6 7 7 30 31 32 31 32 32 121.2195 106.4707 128.3221 125.0429 104.3627 108.9725 101.7089 109.0701 111.7642 112.9174 111.7598 110.6289 109.1637 111.2815 108.0572 109.1074 108.5209 110.6443 110.7025 109.8082 108.4569 108.5676 108.6012 111.4391 109.1397 110.5146 108.645 108.881 108.1434 112.5345 108.0418 108.9992 106.7429 112.6716 107.612 126.0617 108.9175 124.9987 123.1132 103.3938 133.446 118.6801 121.9165 119.403 118.0074 129.6253 112.3545 122.6559 123.926 113.413 109.7516 109.4028 108.2284 109.2818 110.2496 109.9092 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 17 17 18 18 14 14 18 18 14 14 14 17 17 17 17 17 16 16 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 15 15 28 28 29 29 13 13 28 28 29 29 6 6 16 16 6 6 15 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 8 8 8 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 16 16 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 9 10 11 4 12 15 16 15 16 2 7 2 7 30 31 32 30 31 32 1 14 2 6 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 4 3 4 3 4 5 14 5 14 5 14 5 12 5 12 1 7 1 61.8329 179.9757 -61.8455 0.8057 -177.5475 -178.2272 -0.4155 6.2988 -175.8895 -178.4653 0.7493 -2.8019 176.4127 108.3053 -131.7971 -12.0545 -66.3913 53.5062 173.2489 179.2618 0.443 178.4659 -0.7372 54.9717 173.7525 -66.4945 -56.6407 62.1401 -178.1069 176.3339 -64.8852 54.8677 60.2401 -60.0284 -179.9334 176.36 56.0915 -63.8135 -55.9911 -176.2596 63.8354 67.616 -172.3939 -53.5911 -53.691 66.2992 -174.898 179.2814 -60.7285 58.0743 -172.9562 8.6689 69.4518 -108.923 -47.2086 134.4166 -109.6455 70.1336 8.7124 -171.5084 126.6227 -53.5982 10.4024 -169.3693 -166.6649 13.5634 -178.6594 -0.0133 -1.1842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.9372999999999 AuxInfo=1/0/N:9,10,11,18,12,15,13,14,16,17,8,1,2,7,6,5,4,3/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1/rA:32BrBrOO1O1NN2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;;s3s4s12;s6;s5s12s14;s1s7s14;s2s6s7;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.692556 0.000000 4.513883 8.536690 0.000000 3.750701 8.016328 2.304585 0.000000 4.332135 5.916698 4.340242 3.107557 0.000000 4.017139 2.917409 5.900969 5.289913 3.067685 0.000000 2.864774 2.838967 6.322370 5.694115 4.503268 2.220670 0.000000 5.240718 9.804557 1.428143 2.712330 5.393308 7.182485 7.430300 0.000000 6.127252 10.491755 2.400617 2.782807 5.380385 7.706484 8.225517 1.527925 0.000000 6.334447 10.743879 2.384372 4.209066 6.671851 8.225388 8.442156 1.527120 2.511809 0.000000 4.582105 9.766596 2.400876 2.794527 5.767811 7.327955 7.152087 1.527984 2.516769 2.511518 0.000000 3.600163 6.383619 2.342817 2.437688 2.394656 3.622181 4.478479 3.675183 4.221172 4.705535 4.206832 0.000000 3.732972 7.648739 1.369160 1.222580 3.090300 4.907976 5.430643 2.367997 2.849507 3.659606 2.855786 1.511656 0.000000 2.912446 4.015437 4.740791 4.022214 2.368879 1.341020 2.223201 5.952722 6.506902 7.066885 6.015105 2.567544 3.689034 0.000000 3.435661 5.369422 3.743518 2.934911 1.231837 2.483559 3.662578 4.943630 5.277182 6.127568 5.246863 1.524314 2.584185 1.474216 0.000000 1.884458 3.979004 5.042044 4.324345 3.476132 2.172547 1.372490 6.117834 6.865741 7.205316 5.867950 3.265561 4.089434 1.346591 2.540057 0.000000 3.946519 1.903679 6.718190 6.126721 4.272323 1.367070 1.314480 7.949037 8.625601 8.953701 7.891187 4.596079 5.784573 2.161111 3.588378 2.128554 0.000000 5.371588 3.354654 6.502631 5.968342 3.234607 1.445357 3.612291 7.833047 8.184940 8.833828 8.205688 4.166279 5.539822 2.500142 3.042174 3.582913 2.512312 0.000000 6.617163 10.469166 2.559815 3.164319 5.198901 7.620575 8.416806 2.176437 1.096230 2.877646 3.460015 4.120003 3.005579 6.528075 5.191456 7.081592 8.656913 7.913530 0.000000 6.999014 11.558164 3.340342 3.762199 6.442433 8.790653 9.233545 2.168998 1.096619 2.657750 2.905687 5.302740 3.912993 7.575280 6.364600 7.873292 9.683864 9.281000 1.771659 0.000000 5.820100 10.226203 2.854435 2.259766 4.916122 7.430490 7.937963 2.217728 1.092860 3.482965 2.704798 4.197170 2.780739 6.212255 4.975823 6.565814 8.347394 7.931151 1.761566 1.743502 0.000000 6.078651 10.441629 2.638849 4.632236 6.956110 8.107983 8.134807 2.172532 3.470287 1.096040 2.761504 4.781858 3.940853 6.983802 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3.233614 3.194998 4.286505 4.470386 4.038326 4.930863 4.622896 4.566100 1.102832 2.160805 2.880001 2.201830 3.104636 4.973272 5.238012 4.955229 5.958192 4.956433 4.390010 4.656324 5.698509 4.610519 5.642881 4.301869 1.781404 0.000000 6.064037 3.304857 6.903181 4.912954 3.602538 2.123619 4.081538 7.824807 7.877891 9.187576 7.712434 5.217101 5.524606 3.250538 3.807551 4.208630 2.900408 1.103499 8.155528 8.774467 7.024001 9.338273 9.434473 9.996678 6.849156 8.632052 7.857380 5.749234 5.896671 0.000000 6.175022 3.072901 7.558547 5.945977 3.662685 2.118367 4.066506 8.708888 8.950208 9.921825 8.689844 5.502395 6.235705 3.369617 3.979500 4.288919 2.814566 1.102386 9.126272 9.932245 8.227177 9.929322 10.089391 10.837446 7.956920 9.696557 8.663005 5.976822 5.969709 1.798990 0.000000 5.753885 4.366297 6.228195 4.643607 2.075035 2.099604 4.369772 7.387955 7.473669 8.600333 7.597542 4.180302 4.895271 2.719401 2.698404 4.038708 3.397653 1.097311 7.534922 8.484922 6.765503 8.736650 8.661948 9.519589 6.917055 8.609027 7.717001 4.483396 4.874840 1.805547 1.800888 0.000000 0.4754502 0.1243721 0.1127366 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9045 NPrTT= 44941 LenC2= 8176 LenP2D= 26446. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 210 RedAO= T EigKep= 1.24D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -788.065973781150 -787.394914021680 0.671059759470 -788.137401832535 -0.742487810855 -788.274836004687 -0.137434172152 -788.436405421386 -0.161569416699 -788.471214015005 -0.034808593618 -788.480981653020 -0.009767638016 -788.482062644462 -0.001080991442 -788.482120765052 -0.000058120590 -788.482126409439 -0.000005644386 -788.482127267031 -0.000000857593 -788.482127351684 -0.000000084653 -788.482127363868 -0.000000012184 -788.482127367531 -0.000000003663 -788.482127368533 -0.000000001001 -788.482127368601 -0.000000000069 -788.482127368599 0.000000000002 -788.482127369 17 7.685833842363e+02 -4.387547117630e+03 1.551989687492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283384. IVT= 153434 IEndB= 153434 NGot= 402653184 MDV= 157066661 LenX= 157066661 LenY= 157022120 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.13715606e-01 -1.11268911e+00 1.49746374e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009515916 0.009731532 -0.003920044 0.005953202 -0.004396147 0.002497317 0.026017531 -0.008956378 0.025877968 0.002093360 0.000027370 -0.035702657 0.003941103 -0.035771786 -0.024963507 0.038100312 -0.021626792 0.011830564 0.000438182 0.032298539 -0.006735133 -0.038426871 0.011614752 -0.023146844 -0.014468976 -0.009228845 -0.007992707 0.006235569 -0.002131203 0.009324807 -0.006577609 0.015821631 -0.006757600 0.012243974 0.006204515 0.006188516 0.021235382 -0.006471994 0.017365464 -0.060762235 -0.032291437 -0.004221862 -0.015553956 0.018281548 0.012900914 0.005759361 0.044089458 0.000605709 0.024142178 0.005254374 0.004615461 0.003102506 -0.006684429 0.000593115 -0.000687735 -0.005074277 0.004737551 -0.006541041 0.000917987 0.002592420 0.005284212 0.002694849 -0.002011452 0.002114475 0.005792404 0.002488839 -0.001280259 -0.006150329 0.001970549 -0.003200717 0.001004537 -0.003963396 0.003106082 -0.005133102 -0.002619354 -0.006075637 0.002285776 0.002457126 0.001808069 0.004528357 0.005471574 -0.002344357 -0.005124634 0.004784942 -0.001626475 0.002688687 0.006016191 0.003465871 -0.008502244 -0.002112163 0.005316120 -0.001990084 0.003481224 -0.003295708 -0.003702635 -0.001653532 0.060762235 0.014736569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.524357712696 -788.524670242970 -0.000312530275 -788.524660827483 0.000009415488 -788.524672551747 -0.000011724264 -788.524672571677 -0.000000019930 -788.524672729306 -0.000000157629 -788.524672731128 -0.000000001822 -788.524672731639 -0.000000000511 -788.524672731735 -0.000000000096 -788.524672731757 -0.000000000022 -788.524672731738 0.000000000020 -788.524672732 11 7.672301343355e+02 -4.376005992153e+03 1.547320655140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283384. IVT= 153434 IEndB= 153434 NGot= 402653184 MDV= 157066661 LenX= 157066661 LenY= 157022120 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V -18.806064 -18.771457 -18.765613 -14.101047 -14.030712 -10.039890 -10.029744 -10.017013 -10.004093 -9.981311 -9.980493 -9.947635 -9.928641 -9.895039 -9.892194 -9.890668 -1.007915 -0.987660 -0.964577 -0.934631 -0.861100 -0.799658 -0.773033 -0.750929 -0.726579 -0.697762 -0.669374 -0.632962 -0.631594 -0.599362 -0.573819 -0.550557 -0.524373 -0.479163 -0.467732 -0.457278 -0.449111 -0.442185 -0.431390 -0.417616 -0.412709 -0.401754 -0.397337 -0.395200 -0.389018 -0.386628 -0.371501 -0.366723 -0.361456 -0.351209 -0.344836 -0.334993 -0.327400 -0.316356 -0.312618 -0.310703 -0.294380 -0.291382 -0.287054 -0.271236 -0.261972 -0.261146 -0.261015 -0.232144 -0.225295 -0.221953 -0.110896 -0.076946 -0.053505 -0.051036 -0.036076 0.009076 0.031026 0.036235 0.041872 0.042446 0.044793 0.051230 0.057691 0.077311 0.091901 0.097249 0.108253 0.110730 0.117258 0.125230 0.128108 0.141266 0.149927 0.151273 0.154423 0.159756 0.163091 0.169554 0.173952 0.179767 0.181968 0.189878 0.198595 0.201337 0.203873 0.217708 0.223687 0.231740 0.233900 0.237103 0.248006 0.262421 0.270845 0.272968 0.278255 0.278936 0.298635 0.302611 0.307086 0.310183 0.323772 0.334756 0.342043 0.346845 0.358653 0.363697 0.368338 0.369533 0.376005 0.383037 0.392205 0.400167 0.415004 0.421644 0.430926 0.441724 0.452004 0.453516 0.461519 0.464495 0.478508 0.479468 0.486977 0.502057 0.505634 0.514434 0.522436 0.531030 0.551133 0.566621 0.590738 0.600746 0.617179 0.634344 0.656335 0.673485 0.739088 0.755614 0.785067 0.807946 0.825419 0.831216 0.858387 0.874739 0.882834 0.886964 0.903166 0.913061 0.942006 0.953823 0.962557 0.972719 1.001343 1.011681 1.016301 1.056051 1.068464 1.069196 1.084677 1.114856 1.117694 1.123681 1.132484 1.159727 1.181383 1.193678 1.216328 1.233928 1.253388 1.270499 1.337517 1.401754 1.445776 1.654260 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1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21573 0.79994 1.16747 1.19253 1.30362 0.35919 0.36926 0.48722 0.02793 0.01541 0.01893 1.21690 0.79080 1.02151 1.39374 1.24509 0.24379 0.50630 0.43550 0.01606 0.02066 0.01359 1.13242 0.85924 0.94935 0.91555 1.01026 1.21030 1.18846 0.19040 0.43277 0.39573 1.13252 0.85914 0.97379 0.86550 1.26011 1.05036 1.06831 0.43292 0.38474 0.22060 1.13254 0.85914 0.97428 0.88255 1.27953 1.05631 1.02781 0.42112 0.23538 0.38174 1.15926 0.83095 0.83367 0.71351 0.99977 0.98626 1.07591 0.15635 0.07500 0.31575 1.15980 0.83025 0.88873 0.76851 0.89799 1.12237 0.89629 -0.03806 0.21969 0.18414 1.17463 0.81393 0.75794 0.44571 0.73271 0.89229 0.82705 0.01947 0.00481 0.00606 1.17422 0.81431 0.72484 0.70163 0.92786 0.87602 0.91770 0.21176 0.14460 0.21292 1.17424 0.81425 0.72691 0.69924 0.89208 0.92620 0.89726 0.17059 0.22511 0.17220 1.17422 0.81429 0.72436 0.70681 0.93044 0.88472 0.90720 0.19836 0.16179 0.19968 1.17420 0.81405 0.72415 0.71822 0.85252 0.96241 0.89778 0.09643 0.25519 0.15584 1.17465 0.81400 0.80524 0.24739 0.81394 0.73209 0.88464 0.04424 0.13633 0.04911 1.17432 0.81408 0.75414 0.34789 0.81380 0.90068 0.87388 -0.04929 -0.20748 0.14065 1.17460 0.81384 0.79028 0.32093 0.88827 0.84927 0.72844 0.04966 0.04746 0.13654 1.17438 0.81402 0.73469 0.81380 0.82807 0.86831 0.84667 0.05691 0.08461 0.20637 1.17437 0.81432 0.76397 0.50392 0.84035 0.83871 0.86262 0.01086 0.20974 0.15474 1.17422 0.81437 0.73503 0.74191 0.94857 0.78741 0.96538 0.18165 0.09823 0.20057 0.50907 0.26895 0.50827 0.27748 0.50717 0.22684 0.50941 0.25945 0.50938 0.26115 0.50838 0.28536 0.50706 0.22709 0.50838 0.27884 0.50925 0.26139 0.50111 0.21394 0.50053 0.22252 0.50802 0.23297 0.50822 0.23898 0.49839 0.18864 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Br O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.042753 0.096057 -0.284477 -0.247982 -0.250407 -0.146423 0.070286 0.325393 -0.705855 -0.698074 -0.701868 -0.650784 0.298368 0.437327 0.200709 -0.427849 -0.173600 -0.647345 0.221981 0.214258 0.265992 0.231138 0.229469 0.206264 0.265849 0.212787 0.229355 0.284945 0.276946 0.259012 0.252806 0.312971 0.00000 -6.72374548e-01 -3.73665234e-01 2.57378871e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7090 -0.9498 0.0654 1.9563 -101.3203 -133.8833 -124.4407 -11.3271 -3.8147 2.9238 18.5611 -14.0018 -4.5593 -11.3271 -3.8147 2.9238 -105.4461 -70.1945 -71.5094 -51.5517 -52.3097 -52.3350 -25.8533 -21.1580 -31.6814 10.0470 -6719.2447 -1627.2173 -903.9448 -173.4610 272.7065 -93.6531 44.7849 322.3026 -4.0093 -1488.4232 -1355.7288 -417.4396 -13.0616 77.2318 -6.7440 0 -788.5246727 4.332E-9 6.979E-5 13.7997444,-10.4100267,-3.3897177,-8.4214217,-2.836109,2.1737449 C01 [X(C11H14Br2N2O3)] -0.6723745 -0.3736652 0.0257379 @ 0.000002719 -0.000005958 0.000003867 -0.000003050 -0.000021125 -0.000006193 -0.000203446 0.000058141 -0.000128489 -0.000024876 -0.000019549 0.000010065 0.000019231 0.000096079 -0.000028534 -0.000104474 -0.000019482 -0.000238687 -0.000005248 -0.000115693 0.000028997 0.000199696 -0.000089299 0.000184944 -0.000018847 0.000002652 -0.000086904 -0.000046866 0.000015875 0.000003001 0.000027325 0.000058422 -0.000020033 0.000068906 -0.000060893 -0.000208922 0.000150486 0.000036427 0.000073408 0.000123687 -0.000031735 0.000240259 -0.000048967 -0.000031255 -0.000035079 0.000037748 -0.000006834 -0.000114272 -0.000020784 0.000100704 0.000033859 -0.000057272 0.000004152 0.000052181 -0.000002184 0.000008882 0.000025629 -0.000008642 -0.000008700 0.000027976 0.000008647 0.000026381 0.000027075 0.000009654 0.000007732 0.000006368 0.000003889 0.000011550 0.000000619 0.000008105 0.000016381 -0.000005527 -0.000012405 -0.000039736 0.000008203 -0.000002452 -0.000008648 -0.000001901 -0.000016393 -0.000002344 -0.000016120 -0.000011477 0.000025359 0.000061257 -0.000075017 0.000029331 0.000034738 -0.000008760 -0.000003718 0.000025161 -0.000007234 -0.000020634 0.000045701 0.000018301 -0.000012465 -0.000002644 367.9372999999999 AuxInfo=1/0/N:9,10,11,18,12,15,13,14,16,17,8,1,2,7,6,5,4,3/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1/rA:32BrBrOO1O1NN2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;;s3s4s12;s6;s5s12s14;s1s7s14;s2s6s7;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000178461 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H14Br2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.9372999999999 0 1 AuxInfo=1/0/N:9,10,11,18,12,15,13,14,16,17,8,1,2,7,6,5,4,3/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1/rA:32BrBrOO1O1NN2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;;s3s4s12;s6;s5s12s14;s1s7s14;s2s6s7;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9937.inp" -scrdir="/scratch/" chk=000178461-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 000178461 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 79 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000269 0.000089 0.073509 0.030064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.680610e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1272.9305220627 210 478 210 66 66 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.9372999999999 AuxInfo=1/0/N:9,10,11,18,12,15,13,14,16,17,8,1,2,7,6,5,4,3/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1/rA:32BrBrOO1O1NN2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;;s3s4s12;s6;s5s12s14;s1s7s14;s2s6s7;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.727613 0.000000 3.907830 8.243029 0.000000 4.028390 6.600954 2.350268 0.000000 4.939646 5.789131 4.601762 3.627011 0.000000 4.139912 2.902432 5.756298 4.239310 2.936682 0.000000 2.843812 2.890704 5.838579 4.744464 4.689131 2.279601 0.000000 4.844617 9.144321 1.538715 2.934168 5.920053 6.863405 6.778989 0.000000 6.065110 9.659585 2.506667 3.094881 6.075844 7.307917 7.604327 1.540818 0.000000 5.503553 10.369199 2.385499 4.372418 6.950736 8.058322 7.824422 1.537185 2.548234 0.000000 4.437935 8.609736 2.508052 3.084927 6.447520 6.717212 6.243404 1.540649 2.568364 2.548027 0.000000 3.408703 6.688104 2.375100 2.474873 2.412144 3.919158 4.562564 3.850044 4.429279 4.701827 4.467256 0.000000 3.557012 7.043495 1.383411 1.252796 3.427348 4.482127 4.868885 2.547182 3.081359 3.717526 3.083342 1.533517 0.000000 3.036598 4.103451 4.430115 3.275097 2.402922 1.429020 2.324792 5.632147 6.217468 6.732459 5.602332 2.591345 3.236762 0.000000 3.686633 5.430277 3.736267 2.869179 1.272582 2.552371 3.773583 5.083199 5.499155 6.115706 5.451492 1.527481 2.545641 1.473650 0.000000 1.925105 4.016462 4.553880 3.710768 3.763735 2.237479 1.376011 5.621476 6.482786 6.618971 5.293575 3.227321 3.614446 1.422199 2.660220 0.000000 3.982117 1.914538 6.397267 4.949422 4.260129 1.380616 1.346513 7.390477 7.995327 8.556366 6.978701 4.821990 5.231343 2.250987 3.665585 2.150749 0.000000 5.558840 3.288365 6.600151 4.881769 2.918154 1.479407 3.691504 7.692867 7.881557 8.952123 7.685927 4.658073 5.248833 2.617742 3.155024 3.691140 2.537775 0.000000 6.550804 10.150762 2.713818 3.568471 5.964340 7.615204 8.123803 2.189232 1.104358 2.780811 3.522676 4.414732 3.330480 6.495247 5.553837 6.919659 8.441870 8.081594 0.000000 6.871446 10.494493 3.465143 4.033948 7.158691 8.270319 8.450814 2.171231 1.105396 2.802515 2.848555 5.511017 4.126267 7.213632 6.571339 7.389535 8.884314 8.851545 1.788376 0.000000 5.988642 8.948091 2.817194 2.470530 5.587575 6.670498 7.128476 2.195100 1.101209 3.510219 2.800809 4.277515 2.871536 5.726496 5.080973 6.099244 7.382257 7.136577 1.796787 1.791059 0.000000 4.957128 10.199722 2.608237 4.719923 7.094490 7.992247 7.507741 2.185604 3.507350 1.103536 2.774502 4.721192 3.933725 6.625478 6.143611 6.324673 8.370731 9.019772 3.782649 3.821355 4.354649 0.000000 6.040334 10.835724 2.607160 4.725022 6.861818 8.345914 8.337092 2.186297 2.776353 1.103475 3.507516 4.695826 3.932762 6.997577 6.173011 7.054449 8.982523 9.136912 2.551547 3.131339 3.787792 1.790669 0.000000 6.357541 11.161145 3.380478 5.108167 7.937931 8.954441 8.646064 2.175826 2.824865 1.104707 2.824856 5.740570 4.636135 7.670713 7.110023 7.505575 9.399344 9.840892 3.165060 2.627717 3.834531 1.792913 1.793241 0.000000 4.343242 7.811735 2.830574 2.469643 6.006827 6.030768 5.663871 2.196796 2.794503 3.511334 1.101034 4.334081 2.888679 5.066678 5.046280 4.828535 6.277685 6.933377 3.801574 3.171542 2.575423 3.791654 4.357094 3.830238 0.000000 5.411958 9.498932 3.464688 4.037410 7.497561 7.736215 7.193974 2.170776 2.859828 2.790384 1.105401 5.544439 4.132438 6.670704 6.534492 6.323268 7.944257 8.679792 3.866852 2.696181 3.201251 3.111157 3.812789 2.614873 1.792317 0.000000 3.710071 8.371832 2.702974 3.532463 6.569684 6.602572 5.808946 2.187661 3.521008 2.789980 1.104401 4.457944 3.313046 5.438223 5.449435 4.886669 6.715661 7.729602 4.354490 3.863531 3.797760 2.559927 3.788113 3.181347 1.794149 1.789392 0.000000 4.438528 7.537930 2.693020 3.095950 2.462655 4.677402 5.582801 4.136322 4.485212 4.826151 5.059621 1.104547 2.149629 3.471841 2.127275 4.270987 5.721694 5.167562 4.196625 5.581637 4.421597 4.968384 4.566988 5.872650 5.020817 6.074961 5.169223 0.000000 2.795994 6.880329 2.535051 3.233614 3.194998 4.286505 4.470386 4.038326 4.930862 4.622896 4.566100 1.102832 2.160805 2.880001 2.201830 3.104636 4.973272 5.238012 4.955230 5.958192 4.956433 4.390010 4.656324 5.698509 4.610519 5.642881 4.301869 1.781404 0.000000 6.064037 3.304857 6.903181 4.912954 3.602538 2.123619 4.081538 7.824807 7.877891 9.187575 7.712434 5.217102 5.524605 3.250537 3.807551 4.208630 2.900408 1.103499 8.155528 8.774467 7.024001 9.338272 9.434473 9.996678 6.849155 8.632052 7.857380 5.749234 5.896671 0.000000 6.175022 3.072902 7.558547 5.945977 3.662685 2.118367 4.066506 8.708888 8.950208 9.921825 8.689844 5.502395 6.235705 3.369617 3.979500 4.288919 2.814565 1.102385 9.126272 9.932245 8.227177 9.929322 10.089391 10.837446 7.956920 9.696556 8.663004 5.976822 5.969709 1.798990 0.000000 5.753885 4.366297 6.228196 4.643607 2.075036 2.099603 4.369772 7.387955 7.473669 8.600333 7.597542 4.180302 4.895271 2.719401 2.698405 4.038709 3.397653 1.097311 7.534923 8.484923 6.765504 8.736650 8.661949 9.519589 6.917055 8.609027 7.717001 4.483396 4.874841 1.805546 1.800888 0.000000 C11H14Br2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.9372999999999 AuxInfo=1/0/N:9,10,11,18,12,15,13,14,16,17,8,1,2,7,6,5,4,3/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1/rA:32BrBrOO1O1NN2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;;s3s4s12;s6;s5s12s14;s1s7s14;s2s6s7;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4754502 0.1243721 0.1127366 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= 9045 NPrTT= 44941 LenC2= 8176 LenP2D= 26446. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 210 RedAO= T EigKep= 1.24D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -788.117051044115 -787.326576853207 0.790474190909 -788.041295268443 -0.714718415237 -788.200460651777 -0.159165383333 -788.505156595502 -0.304695943725 -788.513696820503 -0.008540225002 -788.523378033781 -0.009681213278 -788.524480758254 -0.001102724473 -788.524585662258 -0.000104904004 -788.524654277732 -0.000068615474 -788.524682431571 -0.000028153838 -788.524684529917 -0.000002098347 -788.524684781776 -0.000000251859 -788.524684828181 -0.000000046405 -788.524684833323 -0.000000005141 -788.524684834725 -0.000000001402 -788.524684834763 -0.000000000038 -788.524684834754 0.000000000009 -788.524684835 18 7.672301427255e+02 -4.376006186743e+03 1.547320837120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283728. IVT= 153778 IEndB= 153778 NGot= 402653184 MDV= 157066317 LenX= 157066317 LenY= 157021776 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652650 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139667. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 98 vectors produced by pass 0 Test12= 9.60D-15 1.01D-09 XBig12= 3.98D+02 1.33D+01. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.60D-15 1.01D-09 XBig12= 2.22D+02 2.11D+00. 96 vectors produced by pass 2 Test12= 9.60D-15 1.01D-09 XBig12= 9.18D-01 2.41D-01. 96 vectors produced by pass 3 Test12= 9.60D-15 1.01D-09 XBig12= 1.19D-03 3.88D-03. 69 vectors produced by pass 4 Test12= 9.60D-15 1.01D-09 XBig12= 2.96D-07 5.21D-05. 11 vectors produced by pass 5 Test12= 9.60D-15 1.01D-09 XBig12= 3.48D-11 4.71D-07. 2 vectors produced by pass 6 Test12= 9.60D-15 1.01D-09 XBig12= 3.59D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.038 12.506 170.946 24.279 -9.762 121.980 364.450 18.221 359.987 69.764 -33.985 220.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2198S 2017-09-13T18:29:04.000+02:00 -18.80607 -18.77145 -18.76560 -14.10104 -14.03072 -10.03989 -10.02974 -10.01701 -10.00410 -9.98131 -9.98049 -9.94764 -9.92864 -9.89504 -9.89219 -9.89067 -1.00791 -0.98766 -0.96457 -0.93463 -0.86110 -0.79966 -0.77303 -0.75093 -0.72658 -0.69776 -0.66937 -0.63297 -0.63159 -0.59936 -0.57382 -0.55056 -0.52437 -0.47916 -0.46773 -0.45728 -0.44911 -0.44218 -0.43139 -0.41762 -0.41271 -0.40175 -0.39733 -0.39520 -0.38902 -0.38663 -0.37150 -0.36672 -0.36146 -0.35121 -0.34483 -0.33499 -0.32740 -0.31635 -0.31262 -0.31070 -0.29438 -0.29138 -0.28706 -0.27124 -0.26197 -0.26115 -0.26101 -0.23214 -0.22529 -0.22195 -0.11089 -0.07694 -0.05350 -0.05103 -0.03607 0.00907 0.03101 0.03625 0.04186 0.04247 0.04470 0.05125 0.05770 0.07731 0.09188 0.09724 0.10825 0.11073 0.11725 0.12523 0.12810 0.14126 0.14991 0.15128 0.15436 0.15977 0.16310 0.16958 0.17395 0.17978 0.18197 0.18988 0.19858 0.20133 0.20388 0.21772 0.22366 0.23175 0.23390 0.23707 0.24803 0.26245 0.27085 0.27297 0.27826 0.27896 0.29864 0.30263 0.30709 0.31020 0.32374 0.33472 0.34206 0.34685 0.35866 0.36370 0.36834 0.36955 0.37601 0.38305 0.39212 0.40018 0.41500 0.42164 0.43091 0.44173 0.45201 0.45352 0.46153 0.46449 0.47852 0.47947 0.48698 0.50207 0.50566 0.51444 0.52244 0.53104 0.55114 0.56661 0.59076 0.60076 0.61719 0.63435 0.65632 0.67350 0.73908 0.75562 0.78506 0.80791 0.82543 0.83122 0.85835 0.87474 0.88283 0.88695 0.90317 0.91305 0.94199 0.95382 0.96253 0.97272 1.00134 1.01164 1.01630 1.05605 1.06846 1.06919 1.08463 1.11486 1.11767 1.12367 1.13248 1.15972 1.18138 1.19366 1.21631 1.23392 1.25339 1.27050 1.33753 1.40175 1.44581 1.65429 1.73413 1.76191 7.97272 8.85832 22.32552 22.39865 22.42820 22.47684 22.52625 22.56920 22.62044 22.62545 22.62913 22.63705 22.64278 31.45343 31.51583 41.52191 41.53996 41.56378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Br O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.042793 0.095999 -0.284399 -0.247972 -0.250408 -0.146435 0.070272 0.325445 -0.705728 -0.698202 -0.701855 -0.650723 0.298193 0.437325 0.200758 -0.427900 -0.173502 -0.647419 0.221946 0.214224 0.265962 0.231170 0.229467 0.206277 0.265841 0.212766 0.229372 0.284973 0.276928 0.259014 0.252820 0.312997 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 Br O O O N N C C C C C C C C C C C 0.042793 0.095999 -0.284399 -0.247972 -0.250408 -0.146435 0.070272 0.325445 -0.003596 -0.031288 0.006124 -0.088822 0.298193 0.437325 0.200758 -0.427900 -0.173502 0.177413 0.00000 -6.75173944e-01 3.68375710e-01 3.27123660e-02 2.39038202e+02 1.25057025e+01 1.70946184e+02 2.42785344e+01 -9.76244421e+00 1.21979571e+02 -9.1351 -0.6486 -0.0005 -0.0003 0.0006 4.5210 13.5057 14.4620 27.0134 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6359 14.0939 26.9954 69.0785 76.2458 84.8769 102.2854 105.6192 118.6844 136.8418 140.5916 162.3610 185.1782 223.1371 237.4310 243.5465 245.4787 252.8629 284.7560 301.0324 318.4039 329.3016 336.0513 379.6567 404.2854 429.3222 444.7506 461.3262 534.4385 557.0535 571.9122 644.4137 653.8829 672.6163 706.9933 727.2509 767.6294 808.8870 901.2945 915.5508 923.6668 931.4256 948.6973 955.5727 1029.2845 1033.2168 1043.4836 1091.5650 1116.8700 1128.3288 1163.3234 1192.2852 1225.1483 1253.7721 1258.2775 1269.4902 1292.1773 1310.4710 1328.4321 1365.2139 1376.2551 1380.0152 1402.5373 1426.2154 1444.8962 1446.0212 1453.0230 1466.4532 1467.0040 1470.8954 1473.6055 1478.4213 1496.1445 1500.7182 1560.0315 1625.5740 2991.1153 2991.4714 2996.6742 3005.5845 3025.5001 3082.0409 3084.8943 3088.9939 3096.4377 3099.7593 3099.9770 3113.9605 3118.1953 3142.1202 8.4230 4.5054 4.6590 4.3036 3.9571 3.8754 1.5369 3.2914 6.6669 6.1334 10.7884 1.1256 4.4940 1.1141 1.6072 10.0635 2.4469 3.0686 3.4293 3.2955 9.2404 2.8541 3.9651 4.4189 2.7188 2.7021 2.9048 5.0194 4.0084 5.8410 5.7606 4.8272 10.1936 9.8456 6.4205 5.8764 6.0186 3.5070 3.9185 1.5858 1.8714 3.6095 4.5068 1.2050 1.4282 1.4284 2.8621 2.3041 3.8466 1.3087 1.4235 2.1731 10.7263 3.5380 3.0433 2.9696 1.9173 8.8682 4.9441 4.0824 1.2251 1.2334 1.2145 1.1451 1.0582 2.2403 2.0222 1.0502 1.0570 1.0704 1.2696 1.0537 1.0436 1.0557 7.1878 8.9846 1.0363 1.0357 1.0367 1.0344 1.0596 1.0992 1.0991 1.1003 1.0991 1.1005 1.1022 1.1002 1.0994 1.1014 0.0008 0.0005 0.0020 0.0121 0.0136 0.0164 0.0095 0.0216 0.0553 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