Gaussian 09 GINC-KIMIK2025 CBGUSER 000247425 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.02929999999986 0 1 AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25BrO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31544.inp" -scrdir="/scratch/" chk=000247425.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247425 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 79 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 13 13 14 14 15 15 16 16 17 9 10 12 8 11 19 9 12 20 10 12 21 9 10 18 13 14 15 22 16 23 17 24 17 25 1.9079 1.2055 1.2084 1.2086 1.4856 1.4392 1.0275 1.4231 1.4178 1.0351 1.4138 1.428 1.0351 1.5379 1.5326 1.1349 1.409 1.4073 1.3957 1.0887 1.3948 1.0948 1.3973 1.0921 1.3981 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 9 9 12 10 10 12 5 5 5 9 9 10 2 2 6 3 3 7 5 5 13 4 4 6 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 5 5 5 6 6 6 7 7 7 8 8 8 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 11 19 19 12 20 20 12 21 21 9 10 18 10 18 18 6 8 8 7 8 8 13 14 14 6 7 7 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 116.3857 112.094 113.0512 126.0163 117.5678 116.4159 126.1079 117.6892 116.2011 105.3974 109.8365 112.2296 116.1876 106.5173 106.7572 118.8681 124.0579 117.0625 119.496 123.0844 117.3953 119.103 120.2858 120.4028 122.8109 121.4933 115.6763 119.6707 120.8626 119.4663 119.644 120.557 119.7579 119.4215 119.8234 120.7542 119.5165 119.7552 120.7269 119.3116 119.3473 121.341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 19 19 19 8 8 19 19 12 12 20 20 9 9 20 20 12 12 21 21 10 10 21 21 5 5 10 10 18 18 5 5 9 9 18 18 5 5 14 14 5 5 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 25 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 10 18 9 10 18 13 14 13 14 2 8 2 8 4 7 4 7 3 8 3 8 4 6 4 6 2 6 2 6 2 6 3 7 3 7 3 7 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 1 16 1 16 1 15 1 15 -104.3249 129.8042 11.2138 123.3675 -2.5033 -121.0938 -136.2013 49.0239 -4.3343 -179.1091 172.3512 -6.4655 -7.6822 173.5012 178.1997 -3.3868 -1.7673 176.6462 -179.5719 2.1657 0.9497 -177.3127 -175.821 5.7427 3.6642 -174.7721 73.1977 -108.0532 -164.9542 13.7949 -46.206 132.5431 -70.5743 107.6206 169.9565 -11.8486 51.3393 -130.4658 -174.6112 5.1515 0.1573 179.9201 174.9399 -2.722 0.2335 -177.4284 -0.6076 179.7293 179.6263 -0.0368 -0.167 -179.7389 177.5138 -2.0581 -179.4218 0.684 0.2381 -179.6561 179.8125 -0.2933 -0.6198 179.2744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 150 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 25 25 25 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= 6903 NPrTT= 35611 LenC2= 6232 LenP2D= 21032. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 6.67D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00231 0.00368 0.00816 0.01168 0.01350 0.01427 0.01434 0.01790 0.02015 0.02049 0.02093 0.02117 0.02122 0.02129 0.02139 0.02223 0.02471 0.03258 0.03698 0.05075 0.06508 0.06789 0.15246 0.15868 0.15916 0.15966 0.15993 0.16005 0.16097 0.16893 0.18094 0.18612 0.20857 0.22060 0.22518 0.22967 0.23147 0.24067 0.24912 0.24972 0.25076 0.25442 0.27136 0.27904 0.29554 0.29782 0.33719 0.34499 0.34557 0.34778 0.35092 0.38854 0.39355 0.40538 0.41436 0.41675 0.42015 0.42307 0.42505 0.43180 0.44554 0.45028 0.46047 0.46876 0.47488 0.83106 1.00524 1.01450 RFO step: Lambda=-2.17852235D-08. 1 2 3 0.00613776 0.00002164 0.00000000 0.00002267 0.00001847 0.00001847 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 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 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 3.71407 2.37255 2.36960 2.36879 2.76959 2.66669 1.92755 2.66077 2.65822 1.93863 2.66011 2.67310 1.93902 2.92287 2.91219 2.08788 2.68954 2.68658 2.66200 2.07274 2.66741 2.06693 2.66591 2.06681 2.66150 2.06693 2.16528 2.05136 2.04833 2.21001 2.05167 2.01740 2.22853 2.04463 2.00798 1.92067 1.89681 1.90558 1.99806 1.87022 1.87017 2.11887 2.14366 2.01857 2.11953 2.15275 2.00921 2.07293 2.13219 2.07800 2.14759 2.13379 2.00139 2.10706 2.09569 2.08032 2.09759 2.10650 2.07765 2.08290 2.09466 2.10554 2.09154 2.08837 2.10305 2.08562 2.08862 2.10892 -1.60891 2.47367 0.43920 1.74247 -0.45814 -2.49261 -2.82801 0.32578 0.10413 -3.02527 2.93705 -0.27186 -0.10243 2.97184 -3.10873 0.00232 -0.06751 3.04354 -3.01794 0.18432 0.05112 -3.02980 -3.12603 0.04584 0.08681 -3.02451 1.40546 -1.66776 -2.73561 0.47436 -0.66450 2.54548 -1.35661 1.72302 2.77160 -0.43196 0.70045 -2.50311 3.14033 0.01569 -0.01307 -3.13771 -3.12595 0.07397 0.02788 -3.05540 -0.00893 -3.13685 3.11586 -0.01206 -0.02066 -3.13965 3.06357 -0.05542 -3.13276 0.01652 -0.00492 -3.13884 -3.13567 -0.00177 -0.01687 3.11703 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -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 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00004 -0.00001 0.00008 -0.00002 -0.00014 0.00004 0.00003 -0.00010 -0.00011 0.00002 -0.00022 -0.00015 0.00001 0.00024 0.00029 0.00028 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00046 -0.00044 0.00030 -0.00026 -0.00005 0.00037 -0.00021 -0.00002 0.00051 0.00008 -0.00018 0.00071 -0.00065 -0.00054 -0.00037 -0.00036 0.00079 -0.00028 -0.00058 0.00091 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00012 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00064 -0.00195 -0.00125 0.00446 0.00315 0.00386 0.00216 0.00222 -0.00294 -0.00288 0.00097 0.00212 0.00099 0.00213 0.00077 0.00119 0.00075 0.00117 -0.00517 -0.00612 -0.00177 -0.00273 0.00143 0.00101 -0.00189 -0.00231 -0.00698 -0.00814 -0.00595 -0.00711 -0.00666 -0.00782 0.00905 0.01004 0.00782 0.00881 0.00858 0.00957 0.00008 0.00005 0.00002 -0.00001 -0.00008 0.00025 -0.00002 0.00032 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00007 -0.00033 -0.00027 -0.00005 0.00000 -0.00007 -0.00002 0.00006 0.00001 -0.00001 -0.00006 0.00007 0.00001 0.00006 0.00004 0.00028 0.00008 0.00005 0.00001 -0.00010 -0.00001 -0.00004 -0.00001 0.00000 0.00005 0.00000 -0.00009 -0.00002 0.00001 0.00004 0.00003 0.00003 0.00001 0.00004 0.00001 0.00005 0.00001 -0.00015 0.00000 -0.00017 0.00005 -0.00004 0.00000 0.00009 -0.00001 -0.00006 -0.00020 -0.00001 0.00002 0.00000 0.00011 0.00008 0.00002 0.00005 -0.00007 0.00000 0.00005 -0.00008 0.00005 -0.00009 0.00004 0.00006 -0.00001 -0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00019 -0.00005 -0.00015 0.00167 0.00181 0.00170 0.00122 0.00141 -0.00061 -0.00043 -0.00010 0.00005 -0.00020 -0.00005 0.00003 -0.00022 0.00013 -0.00013 -0.00065 -0.00010 -0.00038 0.00017 0.00001 0.00026 -0.00026 -0.00001 0.00045 0.00030 0.00028 0.00013 0.00046 0.00032 0.00019 -0.00037 0.00046 -0.00010 0.00025 -0.00030 0.00018 0.00024 0.00001 0.00006 -0.00021 -0.00036 -0.00003 -0.00018 0.00003 0.00006 -0.00002 0.00001 0.00002 0.00005 0.00016 0.00020 -0.00005 -0.00005 -0.00008 -0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00011 0.00000 0.00014 0.00002 0.00014 0.00012 0.00007 -0.00010 -0.00024 0.00001 -0.00025 -0.00019 0.00000 0.00031 0.00032 0.00019 -0.00001 -0.00002 0.00003 0.00004 0.00004 0.00000 0.00005 0.00001 0.00005 0.00002 -0.00019 -0.00044 -0.00060 0.00038 -0.00031 -0.00006 0.00052 -0.00023 -0.00009 0.00028 0.00004 -0.00015 0.00080 -0.00056 -0.00048 -0.00038 -0.00034 0.00079 -0.00033 -0.00058 0.00093 0.00004 -0.00006 0.00002 0.00008 0.00001 -0.00009 0.00000 0.00002 -0.00002 0.00001 -0.00011 0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00080 -0.00204 -0.00140 0.00616 0.00492 0.00556 0.00338 0.00363 -0.00355 -0.00330 0.00087 0.00215 0.00079 0.00207 0.00081 0.00096 0.00088 0.00103 -0.00581 -0.00621 -0.00215 -0.00255 0.00144 0.00128 -0.00215 -0.00231 -0.00654 -0.00784 -0.00568 -0.00698 -0.00619 -0.00749 0.00924 0.00967 0.00828 0.00870 0.00883 0.00925 0.00027 0.00029 0.00003 0.00005 -0.00029 -0.00011 -0.00004 0.00014 0.00002 0.00007 0.00000 0.00005 0.00001 0.00012 -0.00017 -0.00007 -0.00010 -0.00005 -0.00015 -0.00010 0.00008 0.00003 -0.00002 -0.00007 3.71418 2.37255 2.36974 2.36881 2.76973 2.66681 1.92762 2.66067 2.65797 1.93864 2.65986 2.67291 1.93903 2.92317 2.91251 2.08806 2.68953 2.68656 2.66203 2.07278 2.66744 2.06693 2.66596 2.06682 2.66154 2.06695 2.16509 2.05092 2.04773 2.21039 2.05135 2.01733 2.22905 2.04440 2.00789 1.92095 1.89686 1.90543 1.99886 1.86967 1.86969 2.11850 2.14332 2.01937 2.11920 2.15217 2.01013 2.07297 2.13213 2.07802 2.14767 2.13380 2.00130 2.10705 2.09570 2.08031 2.09760 2.10639 2.07773 2.08290 2.09467 2.10553 2.09153 2.08839 2.10304 2.08561 2.08864 2.10891 -1.60971 2.47163 0.43780 1.74863 -0.45322 -2.48705 -2.82463 0.32940 0.10058 -3.02857 2.93792 -0.26971 -0.10164 2.97391 -3.10792 0.00328 -0.06663 3.04457 -3.02375 0.17811 0.04897 -3.03235 -3.12459 0.04712 0.08465 -3.02682 1.39892 -1.67559 -2.74129 0.46738 -0.67068 2.53799 -1.34737 1.73268 2.77988 -0.42326 0.70928 -2.49386 3.14060 0.01598 -0.01304 -3.13766 -3.12624 0.07386 0.02783 -3.05526 -0.00891 -3.13678 3.11586 -0.01202 -0.02064 -3.13953 3.06340 -0.05549 -3.13286 0.01646 -0.00507 -3.13893 -3.13558 -0.00173 -0.01689 3.11696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.028655 0.006138 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.405163e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 13 13 14 14 15 15 16 16 17 9 10 12 8 11 19 9 12 20 10 12 21 9 10 18 13 14 15 22 16 23 17 24 17 25 1.9654 1.2555 1.2539 1.2535 1.4656 1.4112 1.02 1.408 1.4067 1.0259 1.4077 1.4145 1.0261 1.5467 1.5411 1.1049 1.4232 1.4217 1.4087 1.0968 1.4115 1.0938 1.4107 1.0937 1.4084 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 9 9 12 10 10 12 5 5 5 9 9 10 2 2 6 3 3 7 5 5 13 4 4 6 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 5 5 5 6 6 6 7 7 7 8 8 8 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 11 19 19 12 20 20 12 21 21 9 10 18 10 18 18 6 8 8 7 8 8 13 14 14 6 7 7 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 124.0612 117.5342 117.3606 126.6242 117.5518 115.5883 127.6856 117.1485 115.0488 110.0465 108.6795 109.1816 114.4804 107.1559 107.153 121.4025 122.8228 115.6558 121.4401 123.3433 115.119 118.7699 122.1657 119.0607 123.0476 122.2569 114.6714 120.7254 120.074 119.1936 120.1831 120.6935 119.0405 119.3413 120.0153 120.6386 119.8366 119.6548 120.4958 119.4972 119.6692 120.8321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 19 19 19 8 8 19 19 12 12 20 20 9 9 20 20 12 12 21 21 10 10 21 21 5 5 10 10 18 18 5 5 9 9 18 18 5 5 14 14 5 5 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 10 18 9 10 18 13 14 13 14 2 8 2 8 4 7 4 7 3 8 3 8 4 6 4 6 2 6 2 6 2 6 3 7 3 7 3 7 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 1 16 1 16 1 15 1 -92.1836 141.7306 25.1642 99.8364 -26.2494 -142.8158 -162.033 18.6657 5.9661 -173.3352 168.2806 -15.5767 -5.8687 170.274 -178.1171 0.1328 -3.868 174.3819 -172.9152 10.561 2.9289 -173.5949 -179.1083 2.6264 4.9736 -173.2918 80.5267 -95.5554 -156.739 27.1788 -38.0728 145.845 -77.7281 98.7215 158.8008 -24.7496 40.1329 -143.4175 179.9278 0.8991 -0.7488 -179.7775 -179.1035 4.238 1.5972 -175.0613 -0.5115 -179.7282 178.5256 -0.691 -1.1836 -179.8886 175.5299 -3.1751 -179.4938 0.9463 -0.2821 -179.8421 -179.6605 -0.1013 -0.9666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 290.02929999999986 AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25BrO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.221638 0.000000 8.136808 4.777272 0.000000 10.979825 4.572908 4.569844 0.000000 6.123606 3.003482 3.050792 4.974625 0.000000 8.977040 2.266035 4.086434 2.308221 3.381994 0.000000 9.380870 4.071923 2.267472 2.302870 3.436911 2.409158 0.000000 6.967895 2.427965 2.414762 4.174046 1.485611 2.526226 2.518348 0.000000 7.608069 1.205506 3.731451 3.627558 2.405307 1.423083 2.877472 1.537922 0.000000 8.116443 3.727024 1.208364 3.616899 2.470089 2.881286 1.413841 1.532649 2.606654 0.000000 4.687582 3.522755 3.940425 6.361184 1.439247 4.574322 4.768274 2.485743 3.350481 3.621937 0.000000 9.817215 3.590011 3.603966 1.208583 3.851764 1.417810 1.428044 2.968219 2.531438 2.533360 5.211272 0.000000 4.170475 4.919859 4.482540 7.388614 2.455484 5.812939 5.666538 3.661551 4.686313 4.473034 1.409007 6.279084 0.000000 4.171167 3.144485 4.849962 6.903453 2.468792 4.824798 5.501623 3.003082 3.439482 4.404909 1.407320 5.741533 2.443945 0.000000 2.864082 5.776044 5.708094 8.705097 3.732081 6.991871 6.993703 4.835710 5.761167 5.752848 2.424949 7.575186 1.395738 2.812129 0.000000 2.865253 4.368326 5.995696 8.297428 3.739621 6.196360 6.858546 4.356889 4.803775 5.696717 2.422310 7.135810 2.810247 1.394753 2.437087 0.000000 1.907941 5.538258 6.348034 9.091456 4.215998 7.141386 7.492973 5.100048 5.795795 6.254127 2.779651 7.931176 2.411758 2.412782 1.397296 1.398114 0.000000 6.537371 2.665902 2.679387 5.021500 2.184213 3.308289 3.290818 1.134913 2.155385 2.154077 2.575780 3.822482 3.742753 2.732521 4.704229 3.945774 4.770359 0.000000 6.587971 3.911429 2.789397 4.976717 1.027522 3.816341 3.332338 2.100275 3.139760 2.442307 2.070106 3.948140 2.544292 3.343299 3.934082 4.489794 4.708996 2.887884 0.000000 9.515586 2.491450 5.119891 2.534914 4.192855 1.035058 3.336617 3.461784 2.111845 3.915803 5.296892 2.094582 6.566156 5.390560 7.683444 6.709679 7.733226 4.170769 4.673784 0.000000 10.179450 5.101451 2.493503 2.519265 4.283358 3.332562 1.035108 3.455971 3.910766 2.104870 5.597993 2.101442 6.357195 6.423794 7.701805 7.753840 8.301300 4.145739 4.000567 4.170905 0.000000 5.015166 5.522674 4.271549 7.309188 2.688759 6.028165 5.536332 3.942637 5.083589 4.415013 2.178156 6.270047 1.088695 3.434547 2.151346 3.898924 3.396939 4.206476 2.334940 6.835113 6.091749 0.000000 5.023519 2.234884 4.950189 6.403923 2.706935 4.192647 5.236129 2.791075 2.793211 4.302044 2.178510 5.270808 3.438197 1.094846 3.906347 2.158675 3.405186 2.487582 3.713459 4.647398 6.220077 4.344274 0.000000 2.979396 6.837323 6.356713 9.539446 4.609769 7.944573 7.775382 5.766233 6.765069 6.535486 3.415656 8.435849 2.157986 3.904221 1.092099 3.427283 2.169276 5.666614 4.629411 8.657785 8.404871 2.474411 4.998355 0.000000 2.980697 4.623515 6.813872 8.871246 4.621259 6.669485 7.560248 5.044523 5.272792 6.449844 3.413006 7.726224 3.902734 2.156706 3.427329 1.092504 2.170063 4.525576 5.454903 7.074837 8.491489 4.991403 2.480605 4.330301 0.000000 1.2306618 0.1228211 0.1152374 -14.04559 -10.08427 -10.06143 -10.05445 -9.99870 -9.96168 -9.95648 -9.92340 -9.92159 -9.92119 -9.91285 -1.04848 -1.03403 -1.03018 -0.91254 -0.88721 -0.87171 -0.80891 -0.76053 -0.72346 -0.69980 -0.65897 -0.64031 -0.62216 -0.58762 -0.56774 -0.55432 -0.54696 -0.50445 -0.49086 -0.47017 -0.45788 -0.43623 -0.42889 -0.42147 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1.28647 1.30336 1.35037 1.36750 1.44470 1.47985 1.58926 1.66396 1.70138 7.69041 22.26264 22.30256 22.40902 22.45602 22.52140 22.56003 22.57700 22.62310 22.69428 22.78019 31.40763 31.43420 31.50792 41.48689 41.50233 41.52285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79618 -18.79105 -18.79080 -14.08440 -14.08014 -14.04559 -10.08427 -10.06143 -10.05445 -9.99870 -9.96168 -9.95648 -9.92340 -9.92159 -9.92119 -9.91285 -1.04848 -1.03403 -1.03018 -0.91254 -0.88721 -0.87171 -0.80891 -0.76053 -0.72346 -0.69980 -0.65897 -0.64031 -0.62216 -0.58762 -0.56774 -0.55432 -0.54696 -0.50445 -0.49086 -0.47017 -0.45788 -0.43623 -0.42889 -0.42147 -0.41974 -0.41780 -0.40834 -0.40692 -0.39623 -0.39185 -0.37400 -0.35828 -0.33550 -0.32678 -0.30328 -0.28906 -0.28655 -0.28333 -0.27698 -0.25488 -0.25466 -0.24561 -0.24038 -0.19619 -0.11092 -0.06634 -0.05224 -0.04192 -0.03110 -0.02303 0.02457 0.03422 0.04398 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0.90298 0.08849 0.22945 0.19271 1.17431 0.81404 0.75263 0.53181 0.94103 0.80470 0.89943 0.08186 0.19781 0.14420 1.17437 0.81407 0.75659 0.49841 0.93411 0.80135 0.89122 0.03356 0.17333 0.07005 1.17437 0.81403 0.75459 0.52158 0.91632 0.80484 0.90506 -0.06435 0.20236 0.15247 1.17443 0.81404 0.74557 0.65700 0.78496 0.86243 0.92133 -0.04417 0.23099 0.10467 0.49302 0.20995 0.49968 0.19947 0.47500 0.15821 0.47483 0.15459 0.51710 0.24943 0.50713 0.19660 0.51361 0.23607 0.51334 0.23564 2.1297 0.8993 0.8693 2.4698 -123.8429 -114.4206 -101.0624 -0.1719 -4.7530 1.7977 -10.7343 -1.3120 12.0463 -0.1719 -4.7530 1.7977 148.6154 15.8317 30.5123 77.9677 35.1550 0.7068 47.5127 21.8742 4.2131 -3.6019 -8261.5556 -860.7227 -490.1138 -332.0936 -247.4931 -397.4333 -178.7355 -106.7491 -152.4656 -1289.7189 -1273.8043 -218.0521 30.6752 -22.9164 -109.0558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.02929999999986 AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25BrO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.342426 0.000000 8.538253 4.801694 0.000000 10.920514 4.656594 4.658422 0.000000 6.203118 3.159348 3.113690 4.874045 0.000000 8.936925 2.323997 4.113486 2.339477 3.303574 0.000000 9.464443 4.083480 2.322780 2.337721 3.300081 2.375033 0.000000 7.150868 2.464504 2.464052 4.197646 1.465605 2.502129 2.489612 0.000000 7.724373 1.255498 3.751318 3.652473 2.468686 1.408016 2.841344 1.546715 0.000000 8.364197 3.743288 1.253938 3.659780 2.443281 2.867486 1.407670 1.541067 2.596661 0.000000 4.792538 3.605376 4.162433 6.216592 1.411152 4.438541 4.690462 2.540875 3.371939 3.706444 0.000000 9.788736 3.634534 3.652255 1.253511 3.726274 1.406668 1.414544 2.948565 2.514826 2.533187 5.067866 0.000000 4.248806 4.947388 4.979690 7.135106 2.439311 5.588416 5.631348 3.797531 4.678805 4.704616 1.423241 6.074299 0.000000 4.255082 3.300459 4.881556 6.906972 2.479636 4.830993 5.457188 3.014486 3.531375 4.410504 1.421676 5.715559 2.452029 0.000000 2.929747 5.812169 6.201015 8.477474 3.735858 6.796005 6.990388 4.984857 5.776525 5.996866 2.461431 7.401771 1.408669 2.833747 0.000000 2.930318 4.498617 6.115135 8.290256 3.760304 6.192492 6.849985 4.414913 4.896183 5.765057 2.455895 7.112951 2.822976 1.411531 2.451620 0.000000 1.965403 5.618489 6.676476 8.979452 4.237804 7.044597 7.504083 5.221157 5.856439 6.431022 2.827143 7.841785 2.433536 2.440122 1.410739 1.408403 0.000000 6.811243 2.644345 2.656074 5.112790 2.105418 3.332335 3.312639 1.104858 2.149697 2.144740 2.665775 3.862731 3.988222 2.703806 4.976292 4.014689 4.973590 0.000000 6.713053 3.935743 3.141296 4.659253 1.020015 3.536034 3.152338 2.137892 3.076691 2.547373 2.086826 3.646869 2.589955 3.374525 3.993483 4.540649 4.776173 2.949853 0.000000 9.411526 2.543892 5.133300 2.537307 4.128606 1.025879 3.290933 3.432876 2.090742 3.890884 5.135799 2.068252 6.262988 5.409414 7.400437 6.700075 7.582438 4.188127 4.363960 0.000000 10.278960 5.097908 2.535292 2.522847 4.135307 3.285282 1.026086 3.422545 3.862344 2.086273 5.522051 2.069502 6.344377 6.366730 7.722648 7.739407 8.323714 4.165096 3.835431 4.109055 0.000000 5.095990 5.527575 4.920248 6.962174 2.667691 5.737814 5.495258 4.100367 5.049856 4.708589 2.189351 6.002006 1.096847 3.449392 2.166726 3.919697 3.424382 4.489910 2.377757 6.443541 6.083316 0.000000 5.094026 2.494519 4.796663 6.535690 2.744149 4.331535 5.194908 2.733353 2.947185 4.209400 2.192027 5.339358 3.449598 1.093775 3.925530 2.165101 3.423885 2.261280 3.746721 4.850169 6.151430 4.364299 0.000000 3.035052 6.848500 6.956259 9.244829 4.610766 7.699610 7.779135 5.934811 6.761618 6.828151 3.450968 8.222042 2.173001 3.927454 1.093708 3.443835 2.181515 5.982807 4.689823 8.299837 8.443662 2.490826 5.019047 0.000000 3.034484 4.778143 6.828309 8.936493 4.646841 6.733146 7.556720 5.074039 5.387919 6.469189 3.444613 7.755562 3.916671 2.171754 3.443195 1.093772 2.177944 4.528886 5.503092 7.161622 8.474245 5.013428 2.484218 4.348818 0.000000 1.1341848 0.1196141 0.1146728 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6903 NPrTT= 35611 LenC2= 6236 LenP2D= 20967. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 7.06D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -787.836531474133 -787.455152851326 0.381378622806 -788.050984598480 -0.595831747154 -788.224823746880 -0.173839148400 -788.230843186810 -0.006019439930 -788.232830137074 -0.001986950265 -788.233040089802 -0.000209952728 -788.233083254908 -0.000043165106 -788.233088652350 -0.000005397442 -788.233089352215 -0.000000699865 -788.233089544199 -0.000000191985 -788.233089552228 -0.000000008028 -788.233089552813 -0.000000000585 -788.233089552946 -0.000000000133 -788.233089552974 -0.000000000028 -788.233089552983 -0.000000000008 -788.233089553 16 7.765006191168e+02 -4.053731157794e+03 1.379943856404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 939524096 MDV= 784896515 LenX= 784896515 LenY= 784861105 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.37878050e-01 3.53808362e-01 3.41996029e-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 35 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020824336 -0.002782838 -0.004006149 -0.037782374 -0.051531667 -0.041209309 -0.032101171 0.065834704 0.016070009 0.064729745 -0.011007320 0.015610005 -0.010558103 0.016314599 -0.005427258 -0.004285121 0.009780949 0.007826700 -0.004283684 -0.012971017 -0.005184765 0.002673838 -0.007084516 -0.009371327 0.048590514 0.043081484 0.027252503 0.034589406 -0.050305287 -0.011792779 0.015761683 -0.004384213 0.011570864 -0.054805014 0.010275538 -0.014331831 0.003312064 -0.000471864 0.001907105 0.007845166 -0.001540797 -0.006570268 -0.007149187 0.003807217 0.007864381 -0.003423996 -0.002289874 -0.009070715 0.002469835 -0.000192263 0.000123596 0.004853316 -0.005731048 0.014307793 -0.001404652 -0.001910991 0.000504608 -0.003473722 0.007352872 0.002015945 -0.004507846 -0.006494760 -0.003004319 0.002214596 0.002422379 0.003914093 -0.000154379 -0.000225060 0.001402555 -0.001425690 0.000493097 0.000175848 -0.000860887 -0.000439321 -0.000577283 0.065834704 0.020230204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.248658453586 -788.250731819421 -0.002073365835 -788.250734540731 -0.000002721310 -788.250730769817 0.000003770914 -788.250744022708 -0.000013252891 -788.250745101462 -0.000001078754 -788.250745114098 -0.000000012636 -788.250745116063 -0.000000001965 -788.250745116583 -0.000000000520 -788.250745116624 -0.000000000041 -788.250745116611 0.000000000013 -788.250745117 11 7.758693867791e+02 -4.034497122710e+03 1.370564374498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 939524096 MDV= 784896515 LenX= 784896515 LenY= 784861105 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21367 0.78373 0.95517 1.34225 1.36253 0.19946 0.54454 0.53832 0.00859 0.02243 0.02935 1.13255 0.85912 0.97900 0.85924 1.20566 1.14550 1.01596 0.38724 0.30958 0.30448 1.13256 0.85911 0.98157 0.85635 1.25543 1.06048 1.04771 0.41293 0.20364 0.36289 1.13255 0.85914 0.97976 0.85122 1.03153 1.28656 1.05294 0.24500 0.42424 0.34757 1.15905 0.83127 0.80771 0.74992 0.95077 1.22374 0.94979 0.12624 0.49392 0.14090 1.15918 0.83108 0.83398 0.70775 1.01713 1.00621 1.10171 0.15230 0.22528 0.33175 1.15920 0.83107 0.83443 0.71113 1.01696 0.98345 1.12022 0.16172 0.14417 0.41249 1.17426 0.81409 0.73039 0.64617 0.87223 0.87001 0.89576 0.11474 0.01997 0.14482 1.17458 0.81403 0.79649 0.25053 0.81142 0.89022 0.76675 0.09193 0.10409 0.09400 1.17455 0.81400 0.79053 0.27257 0.83437 0.89140 0.75106 0.11092 0.06905 0.16454 1.17441 0.81413 0.76884 0.29368 0.81891 0.81284 0.93706 -0.08015 0.13616 -0.16944 1.17447 0.81448 0.79775 0.12075 0.85489 0.84450 0.80188 0.07563 0.18572 0.13476 1.17433 0.81414 0.74748 0.54289 0.90293 0.81925 0.90845 0.10720 0.25142 0.15300 1.17432 0.81412 0.75030 0.53253 0.92455 0.80607 0.90472 0.07602 0.22811 0.13621 1.17440 0.81411 0.75719 0.51200 0.92117 0.77978 0.91032 0.01601 0.19064 0.07348 1.17440 0.81406 0.75545 0.53438 0.90456 0.78385 0.92262 -0.05663 0.21854 0.12245 1.17450 0.81406 0.74457 0.66553 0.75832 0.84598 0.92848 -0.00695 0.24829 0.06926 0.50452 0.19935 0.49635 0.19533 0.47873 0.14933 0.47891 0.14605 0.51411 0.26003 0.51128 0.21365 0.51246 0.23892 0.51230 0.23907 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 Br O O O N N N C C C C C C C C C C H H H H H H H H -0.000033 -0.198321 -0.172672 -0.210509 -0.433298 -0.366367 -0.374816 -0.282433 0.205946 0.127032 0.493568 0.195165 -0.421093 -0.346959 -0.149102 -0.173664 -0.242036 0.296132 0.308317 0.371941 0.375039 0.225856 0.275065 0.248612 0.248628 0.00000 1.07810844e+00 2.02614448e-01 5.77325322e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7403 0.5150 1.4674 3.1508 -125.3735 -117.7026 -101.4741 -0.4697 -5.1571 2.0419 -10.5234 -2.8525 13.3760 -0.4697 -5.1571 2.0419 178.3869 14.9054 25.2795 77.9283 40.2222 -13.9305 37.2877 26.9948 14.2058 1.2252 -8253.2253 -969.5327 -524.0012 -380.6191 -287.8282 -519.1195 -102.2696 -91.4096 -98.8182 -1340.3251 -1311.9782 -245.0492 40.5741 2.3496 -123.7966 0 -788.2507451 8.084E-9 1.22E-5 -7.8239214,-2.1207881,9.9447095,-0.3492377,-3.8341842,1.518093 C01 [X(C10H8Br1N3O3)] 1.0781084 0.2026144 0.5773253 @ -0.000003029 0.000007306 0.000001163 0.000007116 0.000008889 0.000003143 0.000002930 0.000003532 0.000018571 0.000003867 0.000000489 -0.000003882 0.000001598 -0.000035008 0.000006327 0.000032453 0.000006593 0.000011299 -0.000002044 0.000004361 -0.000030282 -0.000016772 0.000040202 -0.000015114 -0.000031249 -0.000033311 -0.000006683 0.000011358 -0.000013859 0.000005902 -0.000000435 0.000004562 0.000003360 -0.000018764 -0.000031255 0.000001894 0.000000532 -0.000000618 -0.000001610 0.000007636 0.000000849 0.000005448 0.000004057 0.000005298 0.000005030 -0.000001332 0.000003302 -0.000001758 -0.000007396 0.000003228 -0.000003134 0.000013343 0.000003837 -0.000002871 -0.000006490 0.000018161 0.000004421 -0.000002683 -0.000000403 -0.000001097 0.000008331 -0.000010301 -0.000000185 0.000002762 0.000000851 0.000003604 -0.000003943 0.000004249 -0.000005018 -0.000000075 0.000004321 0.000001913 -0.000001773 0.000004724 -0.000000440 290.02929999999986 AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25BrO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000247425 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H8BrN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.02929999999986 0 1 AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25BrO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32413.inp" -scrdir="/scratch/" chk=000247425-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247425 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 79 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000133 0.000040 0.062834 0.018839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.234685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.8126002100 187 435 187 60 60 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 25 25 25 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 0 290.02929999999986 AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25BrO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.342426 0.000000 8.538253 4.801694 0.000000 10.920514 4.656594 4.658421 0.000000 6.203118 3.159348 3.113690 4.874046 0.000000 8.936925 2.323997 4.113485 2.339477 3.303574 0.000000 9.464442 4.083479 2.322780 2.337721 3.300081 2.375033 0.000000 7.150868 2.464505 2.464052 4.197646 1.465605 2.502129 2.489612 0.000000 7.724373 1.255498 3.751319 3.652473 2.468686 1.408016 2.841344 1.546715 0.000000 8.364197 3.743288 1.253937 3.659780 2.443281 2.867485 1.407670 1.541066 2.596661 0.000000 4.792537 3.605377 4.162433 6.216593 1.411152 4.438541 4.690462 2.540875 3.371939 3.706444 0.000000 9.788736 3.634535 3.652255 1.253510 3.726274 1.406668 1.414544 2.948566 2.514826 2.533188 5.067867 0.000000 4.248806 4.947388 4.979690 7.135106 2.439310 5.588415 5.631347 3.797531 4.678804 4.704616 1.423241 6.074299 0.000000 4.255082 3.300460 4.881556 6.906972 2.479635 4.830993 5.457188 3.014486 3.531375 4.410504 1.421675 5.715560 2.452029 0.000000 2.929747 5.812171 6.201015 8.477475 3.735859 6.796006 6.990388 4.984858 5.776526 5.996866 2.461431 7.401772 1.408670 2.833748 0.000000 2.930318 4.498617 6.115135 8.290257 3.760304 6.192492 6.849986 4.414914 4.896183 5.765057 2.455895 7.112952 2.822976 1.411532 2.451620 0.000000 1.965403 5.618490 6.676477 8.979453 4.237805 7.044597 7.504083 5.221157 5.856439 6.431022 2.827143 7.841786 2.433537 2.440122 1.410739 1.408403 0.000000 6.811243 2.644345 2.656074 5.112790 2.105417 3.332335 3.312639 1.104858 2.149697 2.144740 2.665775 3.862731 3.988222 2.703806 4.976292 4.014689 4.973591 0.000000 6.713053 3.935743 3.141296 4.659254 1.020016 3.536034 3.152338 2.137892 3.076691 2.547374 2.086827 3.646869 2.589955 3.374525 3.993483 4.540650 4.776173 2.949853 0.000000 9.411526 2.543892 5.133300 2.537307 4.128607 1.025879 3.290933 3.432876 2.090742 3.890883 5.135799 2.068252 6.262988 5.409414 7.400438 6.700076 7.582439 4.188127 4.363960 0.000000 10.278960 5.097908 2.535292 2.522847 4.135307 3.285281 1.026086 3.422544 3.862344 2.086273 5.522052 2.069502 6.344377 6.366730 7.722648 7.739408 8.323715 4.165096 3.835432 4.109054 0.000000 5.095990 5.527576 4.920249 6.962175 2.667692 5.737814 5.495258 4.100367 5.049856 4.708590 2.189352 6.002007 1.096847 3.449392 2.166726 3.919697 3.424382 4.489910 2.377757 6.443542 6.083317 0.000000 5.094026 2.494520 4.796663 6.535690 2.744149 4.331536 5.194907 2.733353 2.947185 4.209400 2.192027 5.339359 3.449598 1.093775 3.925530 2.165102 3.423885 2.261280 3.746721 4.850170 6.151430 4.364299 0.000000 3.035052 6.848501 6.956259 9.244830 4.610767 7.699610 7.779135 5.934811 6.761618 6.828152 3.450968 8.222043 2.173001 3.927454 1.093708 3.443835 2.181515 5.982808 4.689823 8.299838 8.443663 2.490826 5.019047 0.000000 3.034484 4.778144 6.828309 8.936493 4.646841 6.733146 7.556719 5.074039 5.387919 6.469189 3.444613 7.755562 3.916671 2.171754 3.443196 1.093772 2.177945 4.528886 5.503093 7.161622 8.474245 5.013428 2.484217 4.348819 0.000000 C10H8BrN3O3 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 0 290.02929999999986 AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25BrO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1341848 0.1196141 0.1146728 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= 6903 NPrTT= 35611 LenC2= 6236 LenP2D= 20967. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 7.06D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -787.833500402831 -787.275168301574 0.558332101257 -787.882696894799 -0.607528593225 -788.246300517268 -0.363603622469 -788.247233449752 -0.000932932484 -788.250202017587 -0.002968567835 -788.250614041218 -0.000412023631 -788.250706937921 -0.000092896703 -788.250729678633 -0.000022740712 -788.250733753916 -0.000004075283 -788.250733947202 -0.000000193286 -788.250733974401 -0.000000027200 -788.250733978327 -0.000000003925 -788.250733978847 -0.000000000520 -788.250733978951 -0.000000000104 -788.250733978928 0.000000000023 -788.250733979 16 7.758694049324e+02 -4.034496817411e+03 1.370564078290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950128. IVT= 126055 IEndB= 126055 NGot= 939524096 MDV= 784896211 LenX= 784896211 LenY= 784860801 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523655 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157831831. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 9.77D-15 1.28D-09 XBig12= 5.17D+02 1.11D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.77D-15 1.28D-09 XBig12= 1.62D+02 2.43D+00. 75 vectors produced by pass 2 Test12= 9.77D-15 1.28D-09 XBig12= 9.16D-01 1.80D-01. 75 vectors produced by pass 3 Test12= 9.77D-15 1.28D-09 XBig12= 1.27D-03 3.96D-03. 69 vectors produced by pass 4 Test12= 9.77D-15 1.28D-09 XBig12= 4.62D-07 8.69D-05. 15 vectors produced by pass 5 Test12= 9.77D-15 1.28D-09 XBig12= 3.37D-11 7.06D-07. 3 vectors produced by pass 6 Test12= 9.77D-15 1.28D-09 XBig12= 5.70D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 389 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.956 -4.904 122.631 -14.733 11.622 97.784 438.836 -15.859 252.062 -51.272 35.219 196.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1451.100S 2018-01-26T04:31:18.000+01:00 -18.80003 -18.79746 -18.79593 -14.09606 -14.09281 -14.05264 -10.09366 -10.06698 -10.05969 -10.00467 -9.97123 -9.95952 -9.92691 -9.92475 -9.92436 -9.91837 -1.03558 -1.01033 -1.00613 -0.92178 -0.89310 -0.88478 -0.80062 -0.75636 -0.72704 -0.69603 -0.66386 -0.65482 -0.63623 -0.59769 -0.57210 -0.55842 -0.54609 -0.50864 -0.49711 -0.48123 -0.46205 -0.43488 -0.43022 -0.42364 -0.41742 -0.41626 -0.40863 -0.39939 -0.39637 -0.39094 -0.37055 -0.35877 -0.33361 -0.32558 -0.30963 -0.29253 -0.28790 -0.28587 -0.27605 -0.25705 -0.25302 -0.24339 -0.24200 -0.19208 -0.12763 -0.07893 -0.05482 -0.04531 -0.03875 -0.03570 0.02311 0.03309 0.04523 0.05327 0.05440 0.05907 0.07355 0.08496 0.08986 0.09779 0.10992 0.11240 0.12424 0.13335 0.14162 0.15000 0.16369 0.17049 0.18167 0.20190 0.20516 0.21470 0.23239 0.23338 0.24627 0.27089 0.27610 0.27969 0.28842 0.29217 0.29845 0.30289 0.31327 0.32143 0.33450 0.34261 0.34839 0.35429 0.36745 0.36897 0.37408 0.38125 0.38799 0.39571 0.40344 0.41135 0.41619 0.42417 0.42718 0.43458 0.44359 0.45440 0.45965 0.46494 0.48804 0.49818 0.49877 0.52731 0.54300 0.55253 0.57991 0.58417 0.60399 0.61453 0.62528 0.64727 0.65700 0.66871 0.71060 0.72536 0.73621 0.74689 0.75321 0.76879 0.77888 0.78504 0.80415 0.81122 0.82459 0.83973 0.85586 0.87894 0.90305 0.91530 0.93466 0.94021 0.97020 0.97656 1.01416 1.02569 1.11453 1.12211 1.12864 1.15322 1.17988 1.27095 1.28109 1.34010 1.36078 1.44402 1.50130 1.59388 1.64533 1.65910 7.44896 22.25277 22.28643 22.39582 22.43587 22.51295 22.55478 22.56116 22.61257 22.67959 22.76052 31.39455 31.42215 31.50655 41.48167 41.48954 41.50752 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 Br O O O N N N C C C C C C C C C C H H H H H H H H -0.000011 -0.198312 -0.172596 -0.210439 -0.433187 -0.366256 -0.374620 -0.282155 0.205722 0.126752 0.493396 0.194957 -0.420895 -0.346983 -0.149115 -0.173620 -0.242098 0.296066 0.308316 0.371955 0.375041 0.225824 0.275024 0.248640 0.248595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O O N N N C C C C C C C C C C -0.000011 -0.198312 -0.172596 -0.210439 -0.124871 0.005699 0.000421 0.013912 0.205722 0.126752 0.493396 0.194957 -0.195071 -0.071958 0.099525 0.074975 -0.242098 0.00000 1.11446517e+00 -3.13443529e-01 -4.43198523e-01 2.62955905e+02 -4.90438232e+00 1.22631010e+02 -1.47333804e+01 1.16218744e+01 9.77837753e+01 -1.9001 0.0005 0.0006 0.0009 2.6565 10.4512 18.8410 35.7300 49.2937 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7244 35.7227 49.2799 76.4779 114.9155 131.5239 140.6621 172.5599 208.3842 249.8148 294.4629 308.0558 336.7045 354.2180 367.1517 409.6404 443.6447 464.9251 497.1104 507.2515 570.5263 599.6658 607.2004 626.3256 659.6861 684.9357 699.0961 721.7048 756.8012 792.9281 805.7619 820.4166 836.1042 905.5751 932.3994 940.6910 953.8320 985.1425 986.3422 1063.3375 1089.8092 1127.3881 1193.8467 1207.3981 1270.5816 1280.5303 1295.4972 1304.7155 1315.0018 1347.7475 1364.8667 1376.7747 1379.8137 1406.0766 1472.6272 1491.2945 1586.2456 1608.3250 1633.9462 1661.0083 1677.2673 3039.7769 3125.5411 3155.0203 3169.9266 3174.7784 3512.6222 3515.1875 3563.2508 11.7268 9.8389 4.4439 8.9556 7.4122 9.4763 8.9477 10.5531 6.7751 5.2018 3.9835 4.7669 2.8856 10.4110 2.5448 2.9710 5.7300 9.5250 4.4927 3.5585 4.6900 6.1620 8.2147 6.8220 3.2019 2.7362 3.3566 6.7352 1.6259 1.6805 1.3413 1.5344 5.4565 4.5252 1.7517 2.1132 1.4705 3.5994 4.0534 2.8492 3.5524 1.4940 1.1180 5.8419 1.5525 1.6492 2.1899 1.4894 1.9368 8.8915 3.6934 1.7297 1.6732 3.7010 1.7941 2.0994 5.1845 6.1884 6.8186 9.7491 5.4413 1.0842 1.0898 1.0886 1.0951 1.0970 1.0759 1.0782 1.0771 0.0024 0.0074 0.0064 0.0309 0.0577 0.0966 0.1043 0.1851 0.1733 0.1913 0.2035 0.2665 0.1927 0.7696 0.2021 0.2937 0.6645 1.2131 0.6541 0.5395 0.8995 1.3055 1.7845 1.5768 0.8210 0.7563 0.9665 2.0669 0.5487 0.6225 0.5131 0.6085 2.2474 2.1864 0.8972 1.1017 0.7883 2.0581 2.3234 1.8981 2.4858 1.1188 0.9389 5.0177 1.4767 1.5933 2.1654 1.4938 1.9733 9.5158 4.0537 1.9317 1.8768 4.3111 2.2923 2.7509 7.6860 9.4315 10.7255 15.8474 9.0190 5.9027 6.2727 6.3842 6.4837 6.5143 7.8215 7.8498 8.0577 0.1913 0.6306 0.2955 0.4241 1.7656 2.1483 5.2382 5.8238 0.6428 2.3781 12.1928 1.7655 23.8136 18.8413 86.7479 0.1839 7.6977 11.2323 31.7712 17.7551 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