Gaussian 09 GINC-KIMIK2033 CBGUSER 000179820 EM64L-G09RevD.01 7-Oct-2017 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 429.8491999999999 0 1 AuxInfo=1/0/N:10,18,15,16,11,12,8,17,13,14,9,3,1,2,7,5,6,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,18.1/rA:26BrBrBrO1NNN2C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s4s5s6;s5;s8;s8;s1s6;s2s6s7;s11;s12;s3s7s13;s15s16;s10;s10;s10;s11;s12;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4862.inp" -scrdir="/scratch/" chk=000179820.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 000179820 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 79 79 79 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 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 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 15 15 16 16 18 13 14 17 9 8 9 10 9 13 14 14 17 11 12 19 20 21 15 22 16 23 17 18 24 18 25 26 1.8217 1.8077 1.827 1.2034 1.4594 1.4127 1.4925 1.4743 1.409 1.4158 1.3337 1.3983 1.4024 1.4064 1.1023 1.104 1.1052 1.3976 1.0924 1.3959 1.0884 1.3922 1.3979 1.0904 1.3994 1.09 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 9 13 14 5 5 11 4 4 5 5 5 5 19 19 20 8 8 15 8 8 16 1 1 6 2 2 6 11 11 18 12 12 18 3 3 7 15 15 16 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 13 14 14 17 11 12 12 5 6 6 19 20 21 20 21 21 15 22 22 16 23 23 6 17 17 6 7 7 18 24 24 18 25 25 7 13 13 16 26 26 118.2637 113.6218 119.7594 129.3262 125.3359 105.1572 105.1861 122.4387 116.6919 120.8641 127.97 119.787 111.7811 112.3279 111.2277 109.2592 108.1232 107.3605 108.3944 119.1396 120.815 120.0282 119.1316 120.5174 120.3467 117.4022 136.2568 106.3162 117.7201 129.7866 112.4823 120.4743 119.4873 120.0384 120.435 119.6564 119.9078 115.1267 134.0166 110.8563 119.9535 120.0577 119.9881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 10 10 8 8 8 9 9 9 13 13 14 14 9 9 14 14 9 9 13 13 17 17 14 14 5 5 12 12 5 5 11 11 8 8 22 22 8 8 23 23 1 1 6 6 11 11 24 24 12 12 25 25 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 14 14 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 12 11 12 4 6 4 6 19 20 21 19 20 21 4 5 4 5 1 17 1 17 2 7 2 7 2 6 3 13 15 22 15 22 16 23 16 23 18 24 18 24 18 25 18 25 3 7 3 7 16 26 16 26 15 26 15 26 35.6661 -143.5028 -112.5685 68.2626 -7.6899 164.3916 138.5576 -49.3609 177.375 56.0241 -63.6003 29.6592 -91.6917 148.6839 -44.638 142.5507 129.7316 -43.0797 -5.878 175.6426 178.8784 0.3991 3.2172 -175.6931 178.7075 -0.2029 -178.8261 -0.0814 -179.4429 0.3478 -179.1824 -0.6889 -0.0474 178.4461 179.5107 0.2607 0.3278 -178.9221 -0.3483 179.5815 -178.8538 1.076 -0.216 -179.8913 179.0353 -0.64 1.2144 -178.5221 179.2617 -0.4748 0.4605 -179.8544 -179.4689 0.2162 -0.1738 -179.8591 179.5007 -0.1846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7381 NPrTT= 36672 LenC2= 6840 LenP2D= 22915. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 8.84D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00434 0.00566 0.00830 0.01115 0.01633 0.01832 0.01865 0.02047 0.02056 0.02086 0.02103 0.02107 0.02116 0.02120 0.02122 0.02159 0.02315 0.02622 0.04350 0.04901 0.07103 0.07473 0.15370 0.15921 0.15959 0.15995 0.16009 0.16034 0.16082 0.16351 0.19369 0.21138 0.21773 0.22153 0.22388 0.22933 0.23336 0.23698 0.24410 0.24772 0.24977 0.25144 0.25581 0.26608 0.27881 0.32285 0.33096 0.33195 0.33329 0.34146 0.34419 0.34771 0.34826 0.34949 0.35009 0.36216 0.37040 0.40867 0.41271 0.41660 0.43478 0.44616 0.45192 0.45805 0.45966 0.46074 0.48671 0.51735 0.56287 0.59591 0.97452 RFO step: Lambda=-5.55053047D-08. 1 2 0.00137412 0.00000079 0.00000052 0.00000034 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 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 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 3.60500 3.62266 3.61839 2.36723 2.74392 2.61831 2.81188 2.80278 2.67591 2.64377 2.52420 2.63388 2.68153 2.68199 2.07646 2.08015 2.08830 2.66601 2.06144 2.66618 2.06799 2.63719 2.67092 2.06970 2.66977 2.06980 2.06922 2.11027 2.04766 2.12419 2.20197 2.22455 1.84231 1.83916 2.12183 2.07245 2.08857 2.22682 2.08408 1.97226 1.92641 1.89470 1.94879 1.89095 1.89582 1.90626 2.08755 2.09927 2.09630 2.09653 2.10413 2.08235 2.13689 2.29963 1.84646 2.13023 2.18842 1.96434 2.11017 2.07761 2.09541 2.10122 2.08346 2.09849 2.13106 2.21981 1.93232 2.08234 2.10076 2.10008 0.60793 -2.56209 -2.58237 0.53079 -0.08542 3.04807 3.10704 -0.04266 2.65277 0.58266 -1.51978 -0.53795 -2.60806 1.57268 -1.30562 1.84334 1.62807 -1.50615 -0.17285 2.98835 3.13965 0.01766 0.13859 -2.98321 3.10633 -0.01547 -3.11461 0.00642 -3.13455 0.00552 3.11362 -0.04030 0.00071 3.12998 -3.11281 0.04972 0.00091 -3.11974 -0.00197 -3.14034 -3.13125 0.01356 -0.00131 -3.13526 3.11961 -0.01435 0.00578 -3.13420 3.12519 -0.01479 0.00157 -3.14157 3.13991 -0.00324 0.00007 -3.13996 3.13396 -0.00608 0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00004 -0.00004 -0.00002 0.00002 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00004 -0.00004 -0.00010 -0.00005 0.00004 0.00003 -0.00010 0.00001 -0.00002 0.00007 0.00001 0.00006 -0.00006 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00005 0.00001 -0.00005 -0.00007 0.00002 0.00002 0.00002 0.00004 -0.00004 0.00000 -0.00004 -0.00009 0.00012 -0.00005 -0.00001 0.00003 -0.00002 0.00004 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00006 0.00005 0.00011 -0.00009 -0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00006 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00026 0.00025 -0.00041 -0.00067 -0.00066 -0.00092 0.00017 0.00023 0.00020 0.00041 0.00047 0.00045 0.00068 0.00091 0.00051 0.00075 -0.00034 -0.00042 -0.00021 -0.00029 0.00011 0.00046 -0.00003 0.00031 0.00015 -0.00020 0.00008 0.00001 0.00001 0.00003 0.00002 0.00004 0.00001 0.00009 0.00001 0.00009 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00002 -0.00011 -0.00010 0.00001 0.00009 0.00011 0.00018 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 0.00008 0.00006 -0.00009 0.00000 -0.00006 -0.00008 0.00002 0.00013 -0.00008 -0.00001 0.00001 0.00008 -0.00003 0.00001 0.00004 0.00000 -0.00001 0.00003 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00010 0.00007 0.00004 -0.00014 -0.00001 0.00001 0.00001 -0.00009 0.00009 0.00001 0.00003 -0.00001 -0.00001 -0.00008 -0.00006 0.00005 0.00002 0.00008 -0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00006 0.00006 0.00001 -0.00007 0.00005 0.00010 -0.00008 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00007 0.00002 -0.00002 0.00001 0.00036 0.00067 0.00045 0.00075 -0.00041 -0.00027 -0.00050 -0.00036 -0.00024 -0.00019 -0.00015 -0.00016 -0.00011 -0.00007 0.00108 0.00095 0.00004 -0.00009 -0.00083 -0.00050 0.00002 0.00035 0.00062 0.00021 -0.00026 -0.00067 0.00027 0.00070 -0.00010 -0.00045 0.00024 0.00020 -0.00008 -0.00011 -0.00021 -0.00017 0.00009 0.00013 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00005 -0.00004 -0.00009 0.00005 0.00043 -0.00032 0.00005 0.00011 0.00004 0.00012 0.00005 -0.00009 -0.00003 -0.00004 0.00002 0.00009 0.00014 -0.00013 -0.00004 -0.00016 -0.00013 0.00006 0.00016 -0.00018 0.00001 -0.00001 0.00015 -0.00002 0.00006 -0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00004 0.00000 0.00001 -0.00006 0.00009 -0.00001 -0.00020 0.00001 0.00003 0.00003 -0.00005 0.00005 0.00001 -0.00001 -0.00010 0.00011 -0.00013 -0.00007 0.00008 0.00000 0.00013 -0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00009 0.00007 0.00002 -0.00012 0.00010 0.00020 -0.00017 -0.00003 0.00001 0.00004 -0.00005 -0.00002 0.00003 -0.00001 0.00004 0.00009 -0.00013 0.00001 -0.00005 0.00003 0.00038 0.00069 0.00070 0.00101 -0.00081 -0.00093 -0.00115 -0.00127 -0.00007 0.00004 0.00006 0.00025 0.00037 0.00038 0.00175 0.00186 0.00055 0.00066 -0.00117 -0.00092 -0.00019 0.00006 0.00073 0.00067 -0.00029 -0.00036 0.00042 0.00049 -0.00002 -0.00045 0.00025 0.00023 -0.00006 -0.00008 -0.00020 -0.00008 0.00010 0.00021 -0.00004 -0.00006 -0.00003 -0.00004 -0.00004 -0.00008 -0.00015 -0.00019 0.00006 0.00051 -0.00022 0.00023 0.00010 0.00005 0.00012 0.00006 -0.00006 0.00000 -0.00002 0.00003 3.60508 3.62281 3.61826 2.36719 2.74376 2.61818 2.81194 2.80294 2.67573 2.64378 2.52419 2.63403 2.68151 2.68205 2.07644 2.08015 2.08828 2.66606 2.06144 2.66616 2.06800 2.63722 2.67090 2.06971 2.66981 2.06980 2.06923 2.11021 2.04774 2.12418 2.20176 2.22456 1.84234 1.83919 2.12177 2.07249 2.08858 2.22681 2.08398 1.97236 1.92628 1.89463 1.94887 1.89095 1.89595 1.90625 2.08752 2.09926 2.09634 2.09654 2.10404 2.08242 2.13691 2.29951 1.84655 2.13044 2.18825 1.96432 2.11018 2.07764 2.09536 2.10119 2.08349 2.09848 2.13110 2.21989 1.93220 2.08236 2.10072 2.10011 0.60831 -2.56140 -2.58167 0.53180 -0.08623 3.04713 3.10589 -0.04393 2.65269 0.58270 -1.51973 -0.53770 -2.60769 1.57306 -1.30387 1.84520 1.62863 -1.50549 -0.17402 2.98743 3.13946 0.01773 0.13932 -2.98255 3.10604 -0.01583 -3.11418 0.00691 -3.13457 0.00508 3.11387 -0.04006 0.00065 3.12990 -3.11301 0.04964 0.00101 -3.11953 -0.00201 -3.14040 -3.13128 0.01352 -0.00135 -3.13534 3.11945 -0.01454 0.00584 -3.13369 3.12497 -0.01455 0.00168 -3.14153 3.14003 -0.00317 0.00001 -3.13997 3.13394 -0.00604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000015 0.005655 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.933224e-08 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 15 15 16 16 18 13 14 17 9 8 9 10 9 13 14 14 17 11 12 19 20 21 15 22 16 23 17 18 24 18 25 26 1.9077 1.917 1.9148 1.2527 1.452 1.3856 1.488 1.4832 1.416 1.399 1.3357 1.3938 1.419 1.4192 1.0988 1.1008 1.1051 1.4108 1.0909 1.4109 1.0943 1.3955 1.4134 1.0952 1.4128 1.0953 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 8 9 9 9 13 14 5 5 11 4 4 5 5 5 5 19 19 20 8 8 15 8 8 16 1 1 6 2 2 6 11 11 18 12 12 18 3 3 7 15 15 16 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 13 14 14 17 11 12 12 5 6 6 19 20 21 20 21 21 15 22 22 16 23 23 6 17 17 6 7 7 18 24 24 18 25 25 7 13 13 16 26 26 120.9095 117.3222 121.7074 126.1634 127.4574 105.5568 105.3762 121.5716 118.7424 119.666 127.5875 119.409 113.0019 110.375 108.5582 111.6574 108.3434 108.6226 109.2207 119.6078 120.2793 120.1092 120.1221 120.5576 119.3096 122.4348 131.759 105.7942 122.0533 125.3873 112.5486 120.9036 119.038 120.0581 120.3908 119.3733 120.2345 122.1005 127.1855 110.7139 119.3096 120.3649 120.3255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 8 8 10 10 8 8 8 9 9 9 13 13 14 14 9 9 14 14 9 9 13 13 17 17 14 14 5 5 12 12 5 5 11 11 8 8 22 22 8 8 23 23 1 1 6 6 11 11 24 24 12 12 25 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 14 14 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 12 11 12 4 6 4 6 19 20 21 19 20 21 4 5 4 5 1 17 1 17 2 7 2 7 2 6 3 13 15 22 15 22 16 23 16 23 18 24 18 24 18 25 18 25 3 7 3 7 16 26 16 26 15 26 15 34.8317 -146.797 -147.9592 30.4122 -4.8942 174.6414 178.0204 -2.444 151.9923 33.3839 -87.0772 -30.8223 -149.4307 90.1082 -74.8067 105.6157 93.2816 -86.2961 -9.9036 171.2197 179.8886 1.012 7.9407 -170.9255 177.9798 -0.8864 -178.4537 0.3676 -179.5966 0.3164 178.3974 -2.3088 0.0408 179.3346 -178.351 2.8487 0.0521 -178.7482 -0.1127 -179.928 -179.4077 0.777 -0.0749 -179.6372 178.7403 -0.822 0.3312 -179.5763 179.0602 -0.8473 0.0902 -179.999 179.9037 -0.1855 0.0042 -179.9066 179.5627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 429.8491999999999 AuxInfo=1/0/N:10,18,15,16,11,12,8,17,13,14,9,3,1,2,7,5,6,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,18.1/rA:26BrBrBrO1NNN2C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s4s5s6;s5;s8;s8;s1s6;s2s6s7;s11;s12;s3s7s13;s15s16;s10;s10;s10;s11;s12;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.532265 0.000000 3.978227 5.568501 0.000000 3.152704 4.108696 5.975948 0.000000 4.424903 2.813523 6.358901 2.352783 0.000000 2.768787 2.766481 4.056638 2.320440 2.390556 0.000000 4.106545 2.851722 2.731797 4.514700 4.233014 2.286383 0.000000 5.506964 3.758932 7.768224 2.867828 1.459438 3.734065 5.607052 0.000000 3.220222 3.135656 5.476250 1.203396 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78520 -14.09609 -14.07068 -14.02801 -10.07002 -10.02183 -10.00548 -9.98953 -9.96579 -9.95693 -9.92483 -9.92194 -9.91994 -9.91956 -9.91899 -1.03699 -0.98051 -0.90232 -0.85951 -0.82741 -0.79768 -0.79375 -0.77708 -0.70467 -0.70034 -0.68374 -0.66212 -0.62084 -0.58360 -0.57047 -0.55810 -0.52823 -0.50787 -0.48324 -0.46201 -0.45436 -0.44615 -0.43610 -0.42049 -0.41310 -0.41173 -0.40684 -0.39972 -0.39260 -0.38313 -0.38092 -0.34800 -0.33534 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0.80669 0.02048 0.18953 0.19139 1.17434 0.81403 0.75412 0.52685 0.92719 0.88634 0.82157 0.08900 0.14952 0.23615 1.17429 0.81421 0.74084 0.56789 0.83576 0.83451 0.92485 0.05553 -0.13475 0.22675 1.17429 0.81430 0.76647 0.47565 0.88713 0.80692 0.89302 0.08270 0.07270 0.23714 1.17438 0.81410 0.75606 0.52743 0.91876 0.89786 0.80473 0.01637 0.10604 0.21718 1.17438 0.81411 0.75580 0.51848 0.91863 0.90193 0.80183 0.02714 0.13641 0.17984 1.17426 0.81422 0.73812 0.66875 0.85202 0.85310 0.90158 -0.12954 0.11202 0.25771 1.17439 0.81414 0.75643 0.52455 0.94154 0.88138 0.79758 0.14972 0.02685 0.17381 0.50997 0.22177 0.51111 0.23079 0.51044 0.23397 0.50991 0.21042 0.51777 0.23775 0.51741 0.24587 0.51799 0.24587 0.51818 0.24369 4.8161 -1.0152 -2.7110 5.6191 -131.1603 -129.2863 -131.8587 7.9133 -0.9006 -0.7788 -0.3919 1.4821 -1.0903 7.9133 -0.9006 -0.7788 344.9021 0.6049 -12.9374 110.3324 -11.5062 18.3557 81.9824 7.2138 1.2773 -16.2629 -7304.0425 -1587.9945 -583.7763 -138.9394 134.4074 -197.4436 197.7248 72.6048 245.6679 -1592.7785 -1436.8111 -370.0212 34.9778 3.0574 -92.3356 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 0 429.8491999999999 AuxInfo=1/0/N:10,18,15,16,11,12,8,17,13,14,9,3,1,2,7,5,6,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,18.1/rA:26BrBrBrO1NNN2C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s4s5s6;s5;s8;s8;s1s6;s2s6s7;s11;s12;s3s7s13;s15s16;s10;s10;s10;s11;s12;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.823052 0.000000 3.824721 5.793998 0.000000 3.704562 3.966126 6.058237 0.000000 4.028059 3.732834 6.302892 2.367780 0.000000 2.922679 2.911864 4.119886 2.365092 2.392819 0.000000 4.173071 2.902584 2.906102 4.401982 4.459801 2.274794 0.000000 5.097414 4.698542 7.716309 2.908129 1.452019 3.761942 5.856198 0.000000 3.348580 3.353930 5.502507 1.252684 1.385552 1.483169 3.700124 2.468809 0.000000 4.327599 3.840658 6.061710 3.700604 1.487985 2.749542 4.301441 2.511144 2.510182 0.000000 5.256587 5.668694 8.304849 2.867464 2.505886 4.446538 6.672063 1.419006 2.994041 3.768467 0.000000 6.331958 5.121701 8.703557 4.220968 2.470741 4.795975 6.664706 1.419247 3.679437 2.897736 2.453853 0.000000 1.907681 4.092630 2.973881 3.232876 3.449510 1.416030 2.294810 4.806382 2.585258 3.595419 5.332528 5.912262 0.000000 4.082864 1.917030 4.014446 3.355638 3.308334 1.399022 1.335748 4.639367 2.584753 3.356168 5.489719 5.431402 2.241655 0.000000 6.578314 6.792598 9.713560 4.157256 3.786995 5.838144 8.038715 2.445823 4.378704 4.902314 1.410791 2.818477 6.742212 6.820867 0.000000 7.462402 6.349572 10.056137 5.182285 3.768251 6.109775 8.035056 2.452474 4.873842 4.277037 2.829646 1.410883 7.208975 6.777187 2.438979 0.000000 3.022068 4.046563 1.914772 4.330418 4.510522 2.242412 1.393791 5.930341 3.681024 4.401300 6.586161 6.907046 1.395542 2.171216 7.994136 8.261011 0.000000 7.576709 7.098168 10.517225 5.165023 4.289232 6.556563 8.649568 2.837857 5.163856 5.118527 2.456874 2.450165 7.573361 7.387248 1.413392 1.412780 8.746388 0.000000 3.616885 3.984752 5.086895 3.898899 2.135415 2.375650 3.672114 3.392354 2.668090 1.098814 4.481698 3.964522 2.847321 3.008735 5.717993 5.327488 3.565318 6.080841 0.000000 4.820751 4.882070 6.850791 4.432238 2.113855 3.752217 5.331362 2.603647 3.344209 1.100767 3.805817 2.688823 4.439250 4.445932 4.743265 3.913330 5.313042 4.798503 1.783365 0.000000 5.199398 3.280119 6.369936 4.220769 2.156158 3.127381 4.250234 3.024776 3.055240 1.105082 4.400170 3.051350 4.139166 3.275053 5.436096 4.426473 4.677149 5.459217 1.790005 1.798282 0.000000 4.601675 5.767535 7.807617 2.305470 2.745510 4.162173 6.412791 2.182789 2.750116 4.118939 1.090868 3.445065 4.869074 5.325854 2.173566 3.920463 6.176096 3.442894 4.609449 4.303267 4.858698 0.000000 6.586702 4.772455 8.548681 4.729055 2.694778 4.805675 6.401925 2.188850 3.963777 2.590515 3.450072 1.094334 5.944794 5.220840 3.912597 2.167903 6.774106 3.435624 3.681846 2.387672 2.408294 4.357223 0.000000 6.977869 7.622878 10.282276 4.615517 4.667672 6.526859 8.755507 3.433617 5.058748 5.861043 2.165611 3.913690 7.329817 7.572816 1.095236 3.434133 8.624129 2.178976 6.596843 5.717006 6.454987 2.489712 5.007820 0.000000 8.414280 6.903196 10.850960 6.190127 4.638688 6.952694 8.745679 3.440773 5.806848 4.910890 3.924895 2.169381 8.080476 7.498464 3.435452 1.095292 9.058418 2.180361 5.985425 4.460279 4.889226 5.015703 2.483867 4.345351 0.000000 8.592396 8.100187 11.602536 6.164684 5.384171 7.643132 9.734158 3.932840 6.237280 6.179658 3.448096 3.443002 8.652970 8.463284 2.182053 2.181081 9.836095 1.094986 7.149550 5.797432 6.487513 4.345756 4.338802 2.515497 2.517182 0.000000 0.3174517 0.1275233 0.0975151 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 196 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7381 NPrTT= 36672 LenC2= 6823 LenP2D= 22762. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 8.98D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -702.336819714566 -702.153550365720 0.183269348846 -702.537281099487 -0.383730733767 -702.576951065300 -0.039669965813 -702.633145059190 -0.056193993890 -702.638715411150 -0.005570351960 -702.639777720665 -0.001062309515 -702.639857232667 -0.000079512002 -702.639873277483 -0.000016044817 -702.639874612276 -0.000001334793 -702.639874729641 -0.000000117365 -702.639874734517 -0.000000004876 -702.639874736926 -0.000000002408 -702.639874737009 -0.000000000083 -702.639874737066 -0.000000000057 -702.639874737046 0.000000000019 -702.639874737 16 6.737070992645e+02 -3.959205914218e+03 1.413716358024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154643. IVT= 139793 IEndB= 139793 NGot= 939524096 MDV= 741369354 LenX= 741369354 LenY= 741329312 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.89478312e+00 -3.99395522e-01 -1.06660897e+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 35 35 35 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009091577 -0.043161816 0.010193415 0.016555443 0.061802268 -0.007171149 -0.039274241 -0.015971516 0.002419809 0.018932323 -0.033108178 0.061281764 0.000321605 -0.035513062 0.000626950 -0.003187207 0.014846123 -0.014000340 0.014459322 0.006320469 0.000133377 -0.015065480 0.004967336 -0.000344239 -0.014960300 0.037557763 -0.055700471 -0.001947415 0.008707285 -0.005458161 -0.005653826 -0.009884058 0.003557448 -0.003037431 0.001126384 -0.002438493 0.002048341 0.023037200 -0.004659417 -0.016085670 -0.034218751 0.006085552 0.005259177 -0.006962917 0.004680718 0.006199987 0.008950315 -0.004682724 0.027028917 0.009038809 -0.001127753 0.010763058 0.000501948 0.002367933 0.000394956 0.000314854 0.003490863 0.001814465 -0.001446150 0.002198677 -0.000846308 -0.001980501 0.000287086 0.000250976 0.001018745 -0.001109695 -0.002533310 0.003096873 -0.001904459 0.001486838 -0.002504344 0.001552995 0.001862129 0.003054437 -0.001128848 0.004305228 0.000410484 0.000849161 0.061802268 0.017428592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -702.679518235032 -702.679532796867 -0.000014561834 -702.679532611544 0.000000185323 -702.679532896521 -0.000000284976 -702.679532906091 -0.000000009570 -702.679532915769 -0.000000009679 -702.679532916104 -0.000000000335 -702.679532916127 -0.000000000023 -702.679532916150 -0.000000000023 -702.679532916 9 6.729256805771e+02 -3.922094369390e+03 1.395533936906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154643. IVT= 139793 IEndB= 139793 NGot= 939524096 MDV= 741369354 LenX= 741369354 LenY= 741329312 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.17773 -0.10254 -2.04241 -0.30081 0.88444 -0.63731 0.02939 0.00242 -0.26253 -0.15965 -0.55068 0.09955 0.31049 -0.03808 -0.45861 -0.23878 0.47659 -0.39363 -0.04802 0.17704 1.05568 0.01395 0.40745 0.81595 -0.04169 -0.01122 -1.18312 -2.21000 0.77790 1.04771 2.15688 2.37205 -0.29560 -0.27813 0.18842 -1.31372 -1.85812 -0.21449 -0.02239 -0.02080 0.00725 -0.07148 0.01383 0.00462 0.01289 0.08598 -0.12506 -0.01601 -0.00332 0.00844 0.00133 -0.05071 -0.00689 -0.04253 -0.00670 -0.00694 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 1.21626 0.80361 1.36110 0.91914 1.37728 0.48570 0.16072 0.52973 0.01767 0.01244 0.01640 1.21687 0.78750 1.29576 0.99362 1.36828 0.43969 0.20749 0.53374 0.02174 0.01697 0.01401 1.21528 0.80074 0.99492 1.30704 1.35812 0.22398 0.45614 0.53094 0.00961 0.02088 0.01559 1.13255 0.85911 0.97980 0.86126 1.29860 1.03050 1.04210 0.39422 0.36081 0.21160 1.15920 0.83104 0.82144 0.72723 0.96329 1.15335 0.95749 0.09885 0.43734 0.05744 1.15925 0.83093 0.83023 0.72103 0.98375 0.95610 1.13506 0.15137 0.02374 0.39676 1.15980 0.83026 0.88808 0.77823 1.01271 0.99625 0.90212 0.06222 0.03731 0.27168 1.17440 0.81410 0.76356 0.32337 0.78716 0.87283 0.90696 -0.12685 0.01735 0.00961 1.17444 0.81428 0.78597 0.20173 0.81710 0.81272 0.86539 0.10804 0.15320 0.06560 1.17424 0.81434 0.73328 0.73449 0.96493 0.96503 0.76073 0.20968 0.20596 0.08278 1.17437 0.81407 0.75572 0.54064 0.93466 0.82210 0.86121 0.04604 0.18917 0.16291 1.17435 0.81409 0.75101 0.54454 0.92150 0.83233 0.87155 0.02778 0.19973 0.21007 1.17440 0.81418 0.74124 0.58084 0.84570 0.77573 0.92215 0.04095 -0.09372 0.25298 1.17433 0.81435 0.75627 0.51431 0.85662 0.78754 0.89905 0.16110 -0.01167 0.22958 1.17442 0.81413 0.75624 0.53697 0.91435 0.82894 0.86073 -0.00764 0.17605 0.17145 1.17441 0.81413 0.75511 0.53486 0.91757 0.83063 0.85723 0.03956 0.17491 0.12882 1.17434 0.81425 0.73697 0.66589 0.83500 0.83504 0.89310 -0.03592 0.05373 0.24706 1.17442 0.81417 0.75630 0.53415 0.94162 0.81955 0.84257 0.14315 0.12626 0.08756 0.51016 0.21772 0.50986 0.23061 0.50953 0.23578 0.50968 0.20908 0.51664 0.23830 0.51495 0.25053 0.51535 0.25235 0.51502 0.24906 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 Br Br Br O N N N C C C C C C C C C C C H H H H H H H H 0.099960 0.104328 0.066777 -0.170538 -0.206680 -0.188222 0.061330 0.457483 0.201519 -0.645463 -0.300892 -0.346953 -0.054439 -0.181489 -0.225638 -0.227240 -0.219462 -0.239753 0.272125 0.259529 0.254683 0.281233 0.245059 0.234522 0.232300 0.235921 0.00000 2.07505660e+00 -2.61262099e-01 -1.31884070e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2743 -0.6641 -3.3522 6.2846 -134.3868 -128.3098 -132.0136 6.3135 -0.9252 -3.6620 -2.8167 3.2603 -0.4435 6.3135 -0.9252 -3.6620 380.8904 27.3167 0.8035 91.9035 -18.0011 13.8682 94.4937 13.2692 10.0859 -20.7412 -7375.5312 -1838.9941 -633.9824 -83.3652 -65.8831 -232.0313 39.4549 -108.8261 34.7861 -1669.1598 -1392.0080 -431.0472 -39.9810 -35.8293 -96.0432 0 -702.6795329 6.155E-9 2.587E-5 -2.0941679,2.4239334,-0.3297655,4.6939372,-0.6878543,-2.7226362 C01 [X(C11H8Br3N3O1)] 2.0750566 -0.2612621 -1.3188407 @ 0.000006983 -0.000014748 -0.000005462 -0.000009890 0.000020186 0.000005261 0.000021522 0.000000763 0.000001051 0.000001912 -0.000016844 0.000013385 0.000024005 -0.000016432 0.000058857 -0.000100531 0.000019618 -0.000038962 0.000002199 0.000032296 -0.000011353 -0.000066806 -0.000011076 -0.000017856 0.000060097 -0.000004946 -0.000047529 -0.000016166 0.000010503 -0.000014284 -0.000019204 0.000007691 -0.000003084 0.000042778 0.000012103 -0.000001406 0.000060995 0.000025953 0.000029744 0.000046162 -0.000028641 0.000020525 0.000019961 0.000008876 -0.000004167 -0.000022021 0.000018621 -0.000007594 -0.000068572 -0.000060094 0.000002012 0.000004168 -0.000008423 0.000010922 0.000009791 -0.000012311 0.000007379 -0.000003168 0.000000963 0.000000225 0.000006444 -0.000003358 -0.000004802 -0.000003596 -0.000000186 -0.000000969 -0.000002926 0.000006767 0.000006198 0.000004666 0.000004505 0.000001348 0.000000583 0.000004252 -0.000000006 0.000000617 0.000003961 0.000000565 429.8491999999999 AuxInfo=1/0/N:10,18,15,16,11,12,8,17,13,14,9,3,1,2,7,5,6,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,18.1/rA:26BrBrBrO1NNN2C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s4s5s6;s5;s8;s8;s1s6;s2s6s7;s11;s12;s3s7s13;s15s16;s10;s10;s10;s11;s12;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000179820 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H8Br3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 429.8491999999999 0 1 AuxInfo=1/0/N:10,18,15,16,11,12,8,17,13,14,9,3,1,2,7,5,6,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,18.1/rA:26BrBrBrO1NNN2C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s4s5s6;s5;s8;s8;s1s6;s2s6s7;s11;s12;s3s7s13;s15s16;s10;s10;s10;s11;s12;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5804.inp" -scrdir="/scratch/" chk=000179820-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 000179820 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 79 79 79 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 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 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| 0.000188 0.000063 0.119943 0.033594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.191334e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.9552062634 199 449 199 62 62 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 26 26 26 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 0 429.8491999999999 AuxInfo=1/0/N:10,18,15,16,11,12,8,17,13,14,9,3,1,2,7,5,6,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,18.1/rA:26BrBrBrO1NNN2C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s4s5s6;s5;s8;s8;s1s6;s2s6s7;s11;s12;s3s7s13;s15s16;s10;s10;s10;s11;s12;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.823052 0.000000 3.824720 5.793998 0.000000 3.704563 3.966126 6.058237 0.000000 4.028060 3.732835 6.302892 2.367780 0.000000 2.922680 2.911864 4.119885 2.365092 2.392820 0.000000 4.173072 2.902584 2.906102 4.401983 4.459801 2.274794 0.000000 5.097413 4.698542 7.716308 2.908129 1.452018 3.761942 5.856197 0.000000 3.348580 3.353931 5.502506 1.252684 1.385552 1.483170 3.700124 2.468809 0.000000 4.327600 3.840658 6.061710 3.700605 1.487985 2.749543 4.301442 2.511144 2.510182 0.000000 5.256587 5.668694 8.304848 2.867463 2.505886 4.446538 6.672064 1.419007 2.994041 3.768467 0.000000 6.331958 5.121702 8.703556 4.220968 2.470741 4.795975 6.664706 1.419247 3.679437 2.897735 2.453854 0.000000 1.907681 4.092630 2.973880 3.232876 3.449510 1.416030 2.294811 4.806382 2.585258 3.595420 5.332528 5.912261 0.000000 4.082864 1.917030 4.014447 3.355637 3.308334 1.399021 1.335748 4.639366 2.584753 3.356168 5.489719 5.431401 2.241655 0.000000 6.578314 6.792598 9.713559 4.157256 3.786995 5.838144 8.038715 2.445823 4.378704 4.902314 1.410791 2.818476 6.742211 6.820866 0.000000 7.462403 6.349573 10.056137 5.182286 3.768251 6.109775 8.035056 2.452475 4.873842 4.277037 2.829648 1.410884 7.208975 6.777187 2.438979 0.000000 3.022068 4.046563 1.914772 4.330418 4.510523 2.242412 1.393791 5.930341 3.681024 4.401301 6.586161 6.907046 1.395542 2.171216 7.994135 8.261011 0.000000 7.576709 7.098169 10.517224 5.165023 4.289231 6.556563 8.649568 2.837857 5.163856 5.118527 2.456875 2.450165 7.573361 7.387247 1.413392 1.412781 8.746388 0.000000 3.616885 3.984753 5.086895 3.898900 2.135416 2.375651 3.672115 3.392354 2.668090 1.098815 4.481698 3.964522 2.847321 3.008735 5.717993 5.327488 3.565319 6.080840 0.000000 4.820751 4.882070 6.850791 4.432238 2.113855 3.752217 5.331362 2.603647 3.344209 1.100767 3.805818 2.688823 4.439250 4.445931 4.743265 3.913331 5.313043 4.798503 1.783365 0.000000 5.199399 3.280120 6.369936 4.220769 2.156158 3.127381 4.250235 3.024776 3.055240 1.105082 4.400170 3.051349 4.139166 3.275052 5.436095 4.426473 4.677149 5.459217 1.790005 1.798281 0.000000 4.601676 5.767535 7.807617 2.305470 2.745510 4.162174 6.412791 2.182789 2.750116 4.118939 1.090867 3.445065 4.869074 5.325853 2.173565 3.920463 6.176096 3.442893 4.609450 4.303267 4.858698 0.000000 6.586702 4.772455 8.548681 4.729054 2.694777 4.805675 6.401925 2.188849 3.963777 2.590514 3.450072 1.094333 5.944794 5.220839 3.912596 2.167902 6.774105 3.435624 3.681846 2.387672 2.408294 4.357222 0.000000 6.977869 7.622878 10.282276 4.615517 4.667671 6.526859 8.755507 3.433617 5.058748 5.861043 2.165611 3.913689 7.329817 7.572815 1.095237 3.434133 8.624129 2.178976 6.596843 5.717006 6.454987 2.489712 5.007819 0.000000 8.414280 6.903196 10.850959 6.190127 4.638688 6.952694 8.745679 3.440773 5.806848 4.910890 3.924896 2.169381 8.080476 7.498463 3.435452 1.095291 9.058418 2.180362 5.985425 4.460278 4.889225 5.015702 2.483867 4.345351 0.000000 8.592396 8.100187 11.602535 6.164683 5.384170 7.643132 9.734158 3.932840 6.237280 6.179657 3.448096 3.443001 8.652970 8.463283 2.182053 2.181080 9.836095 1.094985 7.149550 5.797432 6.487513 4.345755 4.338802 2.515497 2.517182 0.000000 C11H8Br3N3O 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 0 429.8491999999999 AuxInfo=1/0/N:10,18,15,16,11,12,8,17,13,14,9,3,1,2,7,5,6,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,18.1/rA:26BrBrBrO1NNN2C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s4s5s6;s5;s8;s8;s1s6;s2s6s7;s11;s12;s3s7s13;s15s16;s10;s10;s10;s11;s12;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3174517 0.1275233 0.0975151 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7381 NPrTT= 36672 LenC2= 6823 LenP2D= 22762. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 8.98D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 196 196 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -702.364304541836 -701.967517090688 0.396787451148 -702.459301448457 -0.491784357768 -702.666699116326 -0.207397667869 -702.673814992320 -0.007115875994 -702.678782403201 -0.004967410881 -702.679370240280 -0.000587837079 -702.679554451068 -0.000184210787 -702.679589075100 -0.000034624032 -702.679591906489 -0.000002831389 -702.679592415103 -0.000000508614 -702.679592445424 -0.000000030321 -702.679592453120 -0.000000007696 -702.679592453493 -0.000000000373 -702.679592453601 -0.000000000108 -702.679592453637 -0.000000000036 -702.679592454 16 6.729254364838e+02 -3.922094228515e+03 1.395533993314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=202154963. IVT= 140113 IEndB= 140113 NGot= 939524096 MDV= 741369034 LenX= 741369034 LenY= 741328992 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523633 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=202022906. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 4.53D+02 8.44D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 1.17D+02 2.14D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 1.29D+00 2.43D-01. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 2.20D-03 4.76D-03. 68 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 6.90D-07 6.76D-05. 18 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 9.68D-11 8.98D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 1.84D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 401 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.795 -4.360 182.479 1.354 17.258 114.068 436.181 -10.240 342.614 -3.620 58.104 233.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1861.300S Sat Oct 7 04:46:51 2017 -18.78071 -14.10483 -14.08842 -14.03427 -10.07263 -10.03255 -10.01377 -9.99793 -9.97548 -9.96187 -9.93067 -9.92752 -9.92455 -9.92377 -9.92368 -1.01545 -0.97773 -0.90888 -0.85749 -0.80966 -0.79368 -0.78315 -0.76567 -0.70845 -0.70175 -0.68662 -0.67481 -0.62983 -0.58212 -0.57289 -0.56258 -0.52905 -0.51333 -0.48821 -0.45815 -0.45156 -0.44620 -0.43303 -0.41963 -0.41631 -0.41360 -0.39963 -0.39504 -0.39135 -0.38427 -0.37801 -0.34721 -0.33778 -0.32672 -0.32572 -0.31374 -0.29657 -0.28812 -0.28669 -0.27994 -0.26794 -0.26628 -0.26065 -0.25117 -0.24380 -0.22446 -0.21652 -0.09223 -0.08351 -0.06034 -0.05771 -0.05626 -0.04516 -0.03894 -0.01809 0.02104 0.02914 0.04289 0.04429 0.04751 0.05215 0.06127 0.06188 0.06398 0.06866 0.07868 0.08229 0.09220 0.10887 0.11734 0.12161 0.12927 0.14040 0.14505 0.15785 0.16032 0.16364 0.18132 0.19565 0.20270 0.21806 0.22714 0.23404 0.23774 0.24332 0.26571 0.26855 0.27239 0.28525 0.29010 0.30621 0.31632 0.31904 0.32465 0.33282 0.33400 0.34181 0.34848 0.35353 0.36109 0.36464 0.37053 0.37546 0.38264 0.38908 0.39497 0.40080 0.40519 0.41489 0.42010 0.42619 0.42832 0.43518 0.44095 0.45101 0.45806 0.46121 0.46931 0.47580 0.47723 0.48452 0.49426 0.50047 0.51926 0.55576 0.58064 0.58539 0.59611 0.60219 0.61065 0.63094 0.63385 0.64615 0.64774 0.65887 0.69348 0.73023 0.74817 0.78169 0.79657 0.83386 0.85053 0.88598 0.89149 0.90460 0.91984 0.92677 0.93731 0.94885 0.97655 0.98186 1.00572 1.02510 1.04360 1.10372 1.11538 1.12871 1.17075 1.20548 1.27394 1.31467 1.35701 1.40953 1.46817 1.48894 1.66311 7.23442 8.51750 9.10231 22.27190 22.33348 22.37703 22.44109 22.52222 22.53101 22.54186 22.60548 22.61348 22.65882 22.75348 31.44217 31.48485 31.51010 41.51705 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 Br Br Br O N N N C C C C C C C C C C C H H H H H H H H 0.100024 0.104361 0.066778 -0.170538 -0.206654 -0.188198 0.061298 0.457373 0.201471 -0.645420 -0.300798 -0.346922 -0.054447 -0.181490 -0.225662 -0.227232 -0.219482 -0.239770 0.272103 0.259518 0.254709 0.281165 0.245061 0.234520 0.232296 0.235936 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 Br O N N N C C C C C C C C C C C 0.100024 0.104361 0.066778 -0.170538 -0.206654 -0.188198 0.061298 0.457373 0.201471 0.140910 -0.019633 -0.101861 -0.054447 -0.181490 0.008858 0.005064 -0.219482 -0.003833 0.00000 -1.95029716e+00 -5.61533147e-01 1.41215535e+00 2.70794727e+02 -4.36040471e+00 1.82479065e+02 1.35393022e+00 1.72576630e+01 1.14068099e+02 -1.6769 -0.0004 -0.0003 0.0003 4.9454 7.9845 15.0794 22.1798 26.5565 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8389 22.1482 26.5366 51.6527 82.2046 96.6527 105.1366 111.4890 126.7325 158.3085 176.7219 196.2987 228.2970 230.1790 268.8215 294.7258 356.4499 365.3312 402.8511 414.8398 455.0219 468.9275 491.5878 534.3551 578.1200 613.9608 634.0670 655.9785 674.7957 692.4076 716.6391 766.4871 788.0549 832.5528 909.6306 913.1676 969.2902 987.3729 994.6621 1004.9501 1030.0511 1085.5482 1099.7752 1108.7749 1120.0847 1167.7132 1177.0837 1197.1924 1220.1751 1242.1987 1266.5127 1316.3268 1334.4367 1372.0929 1384.3821 1443.7847 1445.5551 1458.0582 1478.7678 1485.0642 1491.2091 1593.2701 1609.2504 1648.8985 3000.2583 3097.6812 3134.0382 3136.6549 3144.5494 3157.9414 3170.7380 3199.9773 8.4808 4.9531 11.4681 4.6929 9.5789 36.0748 12.3326 11.4246 5.7983 6.9333 1.6671 2.3591 7.9464 72.3178 9.8941 5.8782 3.6867 10.2717 2.9622 4.0647 12.3746 9.0076 7.6080 4.0459 6.4213 6.3341 12.1458 8.3969 7.9674 1.9454 9.2511 1.9971 4.4471 1.2575 3.9814 1.8698 1.3780 5.5055 1.3455 4.7791 2.1907 2.1610 1.8119 2.4390 1.5365 12.4048 1.0508 1.1486 4.9355 11.2078 11.0420 2.4143 1.7372 11.8009 9.2652 1.5506 1.5442 11.8653 1.0503 2.2120 1.0755 6.3521 6.0472 11.2525 1.0394 1.0970 1.0862 1.0997 1.0897 1.0942 1.1000 1.0952 0.0011 0.0014 0.0048 0.0074 0.0381 0.1986 0.0803 0.0837 0.0549 0.1024 0.0307 0.0536 0.2440 2.2575 0.4213 0.3008 0.2760 0.8077 0.2832 0.4121 1.5095 1.1670 1.0832 0.6806 1.2645 1.4068 2.8770 2.1289 2.1375 0.5495 2.7993 0.6913 1.6272 0.5135 1.9409 0.9187 0.7628 3.1624 0.7843 2.8437 1.3695 1.5004 1.2912 1.7667 1.1357 9.9658 0.8578 0.9699 4.3294 10.1895 10.4355 2.4647 1.8226 13.0898 10.4621 1.9044 1.9012 14.8620 1.3532 2.8743 1.4090 9.5006 9.2268 18.0255 5.5124 6.2021 6.2859 6.3750 6.3483 6.4289 6.5159 6.6074 0.3398 0.3020 0.0910 2.6477 0.3610 0.5926 0.1123 0.8304 1.1136 4.0840 1.1090 1.9912 0.4103 0.1679 0.7967 4.0776 0.2167 1.3625 0.8112 1.3615 0.2926 15.6748 11.5275 5.5191 3.4721 0.4712 0.8646 11.0486 10.0298 48.1214 3.5655 62.1376 7.7644 0.7725 45.5136 29.0691 0.3578 2.6067 0.4153 28.0655 27.9553 25.5463 18.8742 210.1434 2.1071 158.5897 0.2987 0.0551 7.2477 100.4855 208.2991 148.9219 58.9882 174.4993 0.9408 4.8495 17.5095 51.6060 22.2698 65.3005 29.9153 3.8613 33.9044 332.8099 23.8932 9.9571 3.5219 9.9520 7.5224 26.3773 17.2390 1.0033 35 35 35 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.11 -0.04 0.01 -0.09 -0.10 0.01 0.03 0.07 -0.02 0.06 -0.20 0.03 -0.01 -0.03 0.00 0.01 -0.08 0.02 -0.04 -0.01 0.00 -0.03 0.06 -0.02 0.02 -0.12 0.02 -0.01 -0.05 0.00 -0.11 0.20 -0.11 0.02 0.03 0.07 0.04 -0.04 0.00 -0.04 -0.06 0.02 -0.13 0.31 -0.12 0.00 0.14 0.06 0.01 0.00 0.00 -0.08 0.28 -0.04 -0.01 -0.03 -0.01 0.00 -0.07 0.00 -0.02 -0.05 0.02 -0.16 0.23 -0.18 0.07 -0.07 0.15 -0.19 0.41 -0.19 0.05 0.12 0.12 -0.09 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