Gaussian 09 GINC-KIMIK2065 CBGUSER 000216720 EM64L-G09RevD.01 22-Nov-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 325.9204999999999 0 1 AuxInfo=1/0/N:7,11,6,13,10,12,9,8,14,15,2,1,5,3,4/CRV:2.3,4.3,6.3,7.3,9.3,10.3,13.2,15.1/rA:26BrBrOO1N2CCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s8;s9;s5s9;s11;s5s13;s3s4s14;s6;s6;s7;s7;s8;s10;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16817.inp" -scrdir="/scratch/" chk=000216720.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216720 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 8 10 15 26 15 12 14 7 8 16 17 9 18 19 10 20 11 12 21 22 13 23 24 14 25 15 2.0017 1.9649 1.3742 0.9968 1.2042 1.352 1.3597 1.5351 1.5239 1.1147 1.1124 1.5003 1.1117 1.1113 1.5148 1.1184 1.4004 1.4152 1.1083 1.1064 1.3991 1.0912 1.0982 1.4022 1.0892 1.4983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 15 12 7 7 7 8 8 16 6 6 6 9 9 18 1 1 1 6 6 10 7 7 11 2 2 2 8 8 21 9 9 13 5 5 9 11 11 14 5 5 13 3 3 4 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 26 14 8 16 17 16 17 17 9 18 19 18 19 19 6 10 20 10 20 20 11 12 12 8 21 22 21 22 22 13 23 23 9 24 24 14 25 25 13 15 15 4 14 14 112.5126 117.558 114.3746 109.3429 109.4621 108.8204 109.6184 104.7813 110.38 110.3012 110.1404 110.4601 110.1537 105.2957 109.7659 106.4366 103.8742 115.797 109.5559 110.6985 121.3755 120.3664 118.2569 110.5548 106.4281 106.9332 112.1501 112.9713 107.4447 119.6867 120.385 119.9283 122.8753 115.9162 121.2084 117.9205 121.0137 121.0657 123.7012 115.2858 121.0045 120.762 109.4561 129.7429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 14 14 12 12 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 18 18 19 19 1 1 1 6 6 6 20 20 20 7 7 12 12 7 7 11 11 9 9 23 23 11 11 25 25 5 5 13 13 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 12 12 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 14 9 24 13 15 9 18 19 9 18 19 9 18 19 1 10 20 1 10 20 1 10 20 11 12 11 12 11 12 2 21 22 2 21 22 2 21 22 13 23 13 23 5 24 5 24 14 25 14 25 5 15 5 15 3 4 3 4 3.7449 -178.3171 0.0082 -179.9699 -0.289 178.6577 177.7186 55.3731 -60.4291 -59.9776 177.6769 61.8747 54.2792 -68.0664 176.1315 -68.3996 52.1074 178.144 169.0123 -70.4807 55.5559 54.9557 175.4627 -58.5007 -93.8227 85.7825 28.4294 -151.9653 144.3328 -36.0619 -176.667 -58.0631 63.5447 61.0427 179.6465 -58.7457 -64.4122 54.1916 175.7995 179.691 -0.3635 0.0776 -179.9768 -179.5253 0.4516 0.0921 -179.931 -0.3306 179.5427 179.7236 -0.4031 0.4525 -178.4363 -179.4207 1.6905 100.1477 -82.1567 -80.8746 96.8209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 6105 NPrTT= 30208 LenC2= 5544 LenP2D= 18508. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 1.36D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00267 0.00301 0.00450 0.00575 0.01494 0.01825 0.01905 0.02060 0.02090 0.02114 0.02158 0.02281 0.02531 0.02785 0.03340 0.04307 0.04714 0.04851 0.05296 0.05501 0.05903 0.06070 0.08931 0.09148 0.10814 0.11494 0.12500 0.12717 0.14995 0.15693 0.15857 0.16010 0.16016 0.16051 0.16968 0.17568 0.21720 0.22172 0.22361 0.22545 0.23077 0.23417 0.23851 0.25009 0.25092 0.26194 0.28257 0.29265 0.30489 0.31795 0.31887 0.32138 0.32377 0.32457 0.32476 0.32755 0.33001 0.33121 0.33904 0.34190 0.34709 0.35295 0.40262 0.42366 0.43896 0.45137 0.45898 0.49062 0.51874 0.53421 0.86599 RFO step: Lambda=-5.36336127D-09. 1 2 0.00043276 0.00000010 0.00000006 0.00000002 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 A43 A44 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 3.91869 3.85956 2.67026 1.87932 2.35541 2.56720 2.58596 2.93387 2.90165 2.09507 2.08840 2.86642 2.09114 2.09028 2.88244 2.08241 2.67941 2.68814 2.07559 2.07631 2.66377 2.07204 2.07443 2.68031 2.06357 2.83623 1.89228 2.05051 2.01537 1.90435 1.91793 1.86978 1.89066 1.85905 1.94388 1.89854 1.91127 1.91945 1.90966 1.87988 1.91063 1.81755 1.78163 2.05650 1.93353 1.93966 2.12599 2.11518 2.04182 1.91095 1.82554 1.84150 1.95942 1.98047 1.93539 2.09004 2.09597 2.09713 2.17045 2.01810 2.09464 2.07073 2.12572 2.08674 2.14281 2.02406 2.11631 2.12557 1.93486 2.22276 0.00080 -3.14142 -0.00276 3.13561 -0.00275 3.14121 3.04792 0.92958 -1.12068 -1.12887 3.03598 0.98571 0.90344 -1.21490 3.01802 -1.20777 0.86322 3.12388 2.95035 -1.26185 0.99882 0.95111 3.02209 -1.00043 -1.38395 1.73512 0.72215 -2.44196 2.78371 -0.38040 -3.04520 -1.02574 1.18588 1.11838 3.13784 -0.93372 -1.13943 0.88003 3.09166 3.11835 -0.03299 -0.00163 3.13021 -3.11520 0.02974 0.00492 -3.13332 -0.00333 3.13479 -3.13517 0.00295 0.00577 -3.13831 -3.13243 0.00667 3.13377 -0.00849 -0.00549 3.13543 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00010 -0.00003 -0.00002 0.00003 -0.00004 -0.00001 -0.00004 -0.00005 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00027 0.00022 0.00022 0.00018 0.00025 0.00020 0.00006 0.00004 0.00005 0.00007 0.00005 0.00006 0.00005 0.00004 0.00005 0.00003 0.00002 0.00008 0.00006 -0.00009 0.00004 -0.00013 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00008 -0.00002 -0.00007 -0.00005 -0.00003 0.00000 0.00001 0.00001 -0.00005 0.00008 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00003 -0.00001 0.00002 -0.00005 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00006 0.00003 0.00002 -0.00003 -0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00004 0.00003 0.00008 0.00002 0.00014 0.00013 0.00012 0.00009 0.00008 0.00007 0.00012 0.00011 0.00010 -0.00006 0.00000 -0.00010 -0.00004 0.00002 -0.00007 -0.00003 0.00003 -0.00006 0.00036 0.00046 0.00037 0.00047 0.00035 0.00044 -0.00015 -0.00012 -0.00010 -0.00022 -0.00020 -0.00017 -0.00012 -0.00010 -0.00007 0.00008 0.00008 -0.00002 -0.00001 -0.00008 -0.00015 0.00001 -0.00006 0.00005 0.00009 0.00004 0.00009 -0.00008 -0.00003 -0.00013 -0.00007 0.00000 -0.00002 -0.00006 -0.00008 0.00000 -0.00006 0.00010 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00002 0.00000 0.00000 -0.00005 -0.00002 0.00005 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00002 0.00006 0.00002 0.00001 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00006 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00006 0.00000 0.00006 0.00005 0.00009 0.00012 0.00008 0.00004 0.00006 0.00003 0.00010 0.00012 0.00008 -0.00004 0.00001 -0.00007 -0.00001 0.00004 -0.00004 -0.00003 0.00002 -0.00006 0.00063 0.00068 0.00059 0.00065 0.00059 0.00065 -0.00009 -0.00008 -0.00004 -0.00016 -0.00016 -0.00011 -0.00007 -0.00006 -0.00002 0.00011 0.00010 0.00006 0.00005 -0.00017 -0.00011 -0.00012 -0.00006 0.00005 0.00008 0.00005 0.00009 -0.00011 -0.00011 -0.00014 -0.00014 -0.00005 -0.00006 -0.00006 -0.00006 3.91869 3.85950 2.67035 1.87934 2.35541 2.56722 2.58596 2.93387 2.90167 2.09506 2.08840 2.86644 2.09113 2.09027 2.88246 2.08240 2.67942 2.68813 2.07559 2.07631 2.66378 2.07205 2.07443 2.68030 2.06357 2.83623 1.89220 2.05050 2.01539 1.90435 1.91794 1.86973 1.89064 1.85909 1.94388 1.89852 1.91132 1.91945 1.90962 1.87990 1.91069 1.81757 1.78165 2.05647 1.93350 1.93965 2.12600 2.11516 2.04182 1.91092 1.82557 1.84150 1.95940 1.98044 1.93546 2.09004 2.09599 2.09711 2.17045 2.01809 2.09464 2.07072 2.12569 2.08677 2.14282 2.02404 2.11632 2.12553 1.93488 2.22278 0.00081 -3.14142 -0.00270 3.13561 -0.00269 3.14126 3.04801 0.92970 -1.12060 -1.12883 3.03604 0.98574 0.90353 -1.21478 3.01810 -1.20780 0.86323 3.12382 2.95035 -1.26181 0.99878 0.95108 3.02211 -1.00049 -1.38333 1.73580 0.72275 -2.44131 2.78430 -0.37976 -3.04529 -1.02583 1.18584 1.11822 3.13768 -0.93383 -1.13950 0.87996 3.09164 3.11846 -0.03289 -0.00157 3.13026 -3.11537 0.02964 0.00480 -3.13338 -0.00329 3.13487 -3.13511 0.00304 0.00566 -3.13842 -3.13257 0.00654 3.13372 -0.00855 -0.00555 3.13537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.001782 0.000433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.906889e-09 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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 8 10 15 26 15 12 14 7 8 16 17 9 18 19 10 20 11 12 21 22 13 23 24 14 25 15 2.0737 2.0424 1.413 0.9945 1.2464 1.3585 1.3684 1.5525 1.5355 1.1087 1.1051 1.5168 1.1066 1.1061 1.5253 1.102 1.4179 1.4225 1.0984 1.0987 1.4096 1.0965 1.0977 1.4184 1.092 1.5009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 15 12 7 7 7 8 8 16 6 6 6 9 9 18 1 1 1 6 6 10 7 7 11 2 2 2 8 8 21 9 9 13 5 5 9 11 11 14 5 5 13 3 3 4 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 26 14 8 16 17 16 17 17 9 18 19 18 19 19 6 10 20 10 20 20 11 12 12 8 21 22 21 22 22 13 23 23 9 24 24 14 25 25 13 15 15 4 14 14 108.4196 117.4856 115.472 109.1114 109.8894 107.1305 108.3268 106.5155 111.3761 108.7786 109.5079 109.9767 109.4155 107.709 109.4712 104.138 102.0801 117.8289 110.7834 111.1343 121.81 121.1906 116.9875 109.4892 104.5958 105.5101 112.2664 113.4728 110.8898 119.7507 120.0903 120.1567 124.3573 115.6285 120.0139 118.6439 121.7947 119.5611 122.7739 115.9702 121.2557 121.7864 110.859 127.3545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 14 14 12 12 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 18 18 19 19 1 1 1 6 6 6 20 20 20 7 7 12 12 7 7 11 11 9 9 23 23 11 11 25 25 5 5 13 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 15 15 12 12 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 14 9 24 13 15 9 18 19 9 18 19 9 18 19 1 10 20 1 10 20 1 10 20 11 12 11 12 11 12 2 21 22 2 21 22 2 21 22 13 23 13 23 5 24 5 24 14 25 14 25 5 15 5 15 3 4 3 0.0456 -179.9902 -0.1583 179.6574 -0.1573 179.9782 174.6328 53.2611 -64.2105 -64.6794 173.9489 56.4773 51.7631 -69.6086 172.9198 -69.1998 49.4589 178.9853 169.0429 -72.2984 57.228 54.4946 173.1533 -57.3203 -79.2947 99.4152 41.3762 -139.9138 159.4946 -21.7955 -174.4771 -58.7708 67.9462 64.0787 179.785 -53.498 -65.2844 50.4219 177.1389 178.6682 -1.8905 -0.0934 179.348 -178.4876 1.7042 0.2821 -179.526 -0.1908 179.6101 -179.6318 0.1692 0.3304 -179.8121 -179.4751 0.3824 179.5521 -0.4862 -0.3147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 325.9204999999999 AuxInfo=1/0/N:7,11,6,13,10,12,9,8,14,15,2,1,5,3,4/CRV:2.3,4.3,6.3,7.3,9.3,10.3,13.2,15.1/rA:26BrBrOO1N2CCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s8;s9;s5s9;s11;s5s13;s3s4s14;s6;s6;s7;s7;s8;s10;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.669314 0.000000 9.419059 9.331252 0.000000 9.438130 9.143613 2.243022 0.000000 7.057218 6.211735 3.191752 3.189861 0.000000 2.896965 3.323821 7.279479 7.026135 4.497818 0.000000 3.405620 3.874570 6.364899 6.561191 3.789281 1.535097 0.000000 2.001714 2.871508 8.746674 8.549893 5.953053 1.523925 2.570951 0.000000 4.688823 4.925055 4.899826 5.087410 2.430627 2.492311 1.500326 3.876010 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81050 -18.77367 -14.01468 -10.04272 -9.98731 -9.97413 -9.96332 -9.94854 -9.93894 -9.93527 -9.93387 -9.92986 -9.92286 -1.04186 -0.95396 -0.88978 -0.81464 -0.77202 -0.76250 -0.73890 -0.71023 -0.67179 -0.63643 -0.60398 -0.59100 -0.55834 -0.53257 -0.49869 -0.47472 -0.46921 -0.43971 -0.42761 -0.42052 -0.41772 -0.40977 -0.40259 -0.39238 -0.38048 -0.37138 -0.36159 -0.35666 -0.34400 -0.33535 -0.32999 -0.31581 -0.28443 -0.27478 -0.26946 -0.26447 -0.26040 -0.25929 -0.25501 -0.23870 -0.21502 -0.08271 -0.07540 -0.06651 -0.04704 -0.03767 0.00491 0.01823 0.03401 0.03688 0.04268 0.04998 0.05165 0.06648 0.08634 0.09368 0.10351 0.10744 0.11236 0.12353 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4.548389 3.849908 5.996431 2.445603 6.911622 1.409608 2.763244 0.000000 7.361526 7.526006 2.399912 2.465016 1.368433 5.073523 4.308946 6.581514 2.793148 7.317916 2.432192 2.331120 1.418360 0.000000 8.822089 8.887769 1.413039 1.246431 2.433923 6.524161 5.808081 8.045767 4.293209 8.793358 3.821528 3.682654 2.544290 1.500868 0.000000 3.940972 3.037247 7.169055 7.070077 4.447600 1.108664 2.183251 2.142358 2.814218 2.949411 3.740072 3.330749 4.779815 5.036979 6.410257 0.000000 3.027717 4.429046 6.750312 7.230607 4.803995 1.105135 2.190687 2.155502 2.723119 3.530507 3.001139 3.820357 4.190131 4.930153 6.319894 1.773995 0.000000 2.970161 4.640656 6.838413 7.204246 4.555172 2.177380 1.106582 2.807523 2.161533 3.314477 2.763037 3.379962 4.130429 4.827939 6.312343 3.088460 2.576600 0.000000 4.021208 3.442565 7.087206 6.867746 4.012187 2.186512 1.106130 2.901595 2.154023 2.866555 3.438291 2.661301 4.585084 4.772835 6.231699 2.489742 3.098039 1.786813 0.000000 2.543803 3.144786 9.170445 9.395907 6.779290 2.184684 3.555764 1.101963 4.717631 2.180140 5.359376 5.599385 6.608295 7.196959 8.610117 2.465463 2.483123 3.825295 3.886232 0.000000 2.991678 2.551148 10.578891 10.564054 7.731537 3.564296 4.161735 2.191488 5.641747 1.098357 6.574707 6.391362 7.918656 8.386425 9.866902 3.912418 4.340107 4.187164 3.922707 2.495686 0.000000 3.104147 2.564906 9.301101 9.191132 6.330968 2.900461 2.826746 2.206562 4.298159 1.098736 5.361981 4.973199 6.672493 7.045101 8.525513 3.351635 3.868623 2.854235 2.339680 3.116449 1.809484 0.000000 4.458632 6.620784 4.800479 5.858035 3.932618 3.329503 2.788240 4.493400 2.184395 5.549362 1.096478 3.426428 2.177654 3.432201 4.716991 4.015549 2.816062 2.624446 3.808538 5.143586 6.419939 5.359830 0.000000 6.215306 4.708987 5.685356 4.834696 2.083419 3.632824 2.779108 4.848977 2.188775 4.985192 3.426399 1.097740 3.860430 3.306352 4.517298 3.300647 4.235916 3.698852 2.443969 5.579657 6.073837 4.633853 4.350997 0.000000 6.972533 8.443692 2.363861 4.002394 3.419104 5.353478 4.751498 6.746710 3.448200 7.765671 2.191228 3.854184 1.091996 2.175420 2.756059 5.656639 4.829090 4.883924 5.567178 7.302143 8.729186 7.552314 2.535870 4.950758 0.000000 10.156492 10.718143 0.994494 2.386655 4.385089 8.097431 7.455598 9.605441 5.953375 10.491415 5.143318 5.569922 3.734112 3.258704 1.968184 8.068344 7.704666 7.818161 8.007509 10.112521 11.536184 10.248486 5.789598 6.463087 3.321917 0.000000 0.4671095 0.1276744 0.1020946 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= 169 169 169 169 169 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 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= 6105 NPrTT= 30208 LenC2= 5527 LenP2D= 18395. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 1.29D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -618.596528544542 -618.569689851255 0.026838693288 -618.772016021794 -0.202326170539 -618.700809094358 0.071206927435 -618.837251601947 -0.136442507589 -618.851626146281 -0.014374544334 -618.852001507510 -0.000375361229 -618.852110807864 -0.000109300354 -618.852118109660 -0.000007301796 -618.852118688733 -0.000000579072 -618.852118776223 -0.000000087490 -618.852118798185 -0.000000021962 -618.852118798894 -0.000000000709 -618.852118799021 -0.000000000127 -618.852118799002 0.000000000019 -618.852118799 15 5.987429337493e+02 -3.168887335876e+03 1.083135823612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699043. IVT= 111518 IEndB= 111518 NGot= 402653184 MDV= 286633742 LenX= 286633742 LenY= 286603025 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.42099469e-01 -8.90821721e-01 6.67470902e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004959725 -0.013659498 0.005799333 0.001336440 0.018931371 -0.007004130 0.008397516 0.000295493 0.028721330 0.020625567 0.007547858 -0.067848063 0.004575695 0.006308026 -0.002928820 0.006559514 -0.002111963 -0.009466315 -0.005044510 0.000525602 0.011662740 -0.002106498 0.006809698 -0.021437805 -0.006366464 0.008004064 0.004653292 -0.013688447 -0.011884837 0.019001976 0.000142734 -0.007725155 0.000161181 -0.001163157 -0.000271033 -0.000135640 0.004320303 -0.004148947 -0.000475955 0.001322051 0.004379935 -0.004482550 -0.017143319 -0.007714203 0.044938372 -0.002645930 -0.002062887 0.003313819 -0.003026173 0.001676568 0.002760751 0.000829838 0.000739289 -0.004265114 0.002031318 -0.000197817 -0.003438431 0.002805463 0.000115165 0.008893188 0.004785775 0.000436200 -0.002857132 0.000460279 -0.000247086 -0.004348827 -0.002036510 -0.002433414 0.001226304 -0.000414549 -0.001038443 0.000925528 0.002685797 -0.001764084 -0.000162842 -0.002283009 -0.000509899 -0.003206192 0.067848063 0.011926808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.868737949070 -618.868883901751 -0.000145952682 -618.868884762995 -0.000000861244 -618.868884875375 -0.000000112380 -618.868885251099 -0.000000375724 -618.868885396429 -0.000000145330 -618.868885397581 -0.000000001152 -618.868885397718 -0.000000000137 -618.868885397742 -0.000000000025 -618.868885397735 0.000000000007 -618.868885398 10 5.982066959842e+02 -3.146477406097e+03 1.072255043408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699043. IVT= 111518 IEndB= 111518 NGot= 402653184 MDV= 286633742 LenX= 286633742 LenY= 286603025 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813663 -18.769636 -14.018569 -10.041676 -9.995575 -9.981285 -9.967846 -9.952771 -9.948749 -9.940748 -9.936882 -9.936712 -9.930076 -1.018648 -0.939256 -0.886653 -0.806153 -0.769056 -0.754034 -0.736201 -0.711285 -0.675109 -0.638716 -0.607025 -0.586213 -0.554772 -0.536639 -0.493459 -0.473024 -0.461725 -0.438408 -0.430580 -0.418263 -0.412388 -0.407853 -0.407788 -0.393144 -0.380637 -0.371717 -0.361609 -0.351494 -0.344282 -0.341423 -0.331945 -0.319672 -0.281936 -0.273498 -0.269196 -0.265815 -0.262127 -0.261395 -0.251997 -0.235459 -0.217989 -0.105272 -0.103347 -0.075204 -0.052404 -0.014613 0.006616 0.016104 0.033349 0.036295 0.041217 0.045478 0.049262 0.075676 0.083684 0.091720 0.099905 0.107770 0.108477 0.124753 0.134911 0.142775 0.150348 0.151945 0.157447 0.164261 0.172133 0.184075 0.196061 0.202304 0.211065 0.218465 0.226850 0.240152 0.256501 0.264848 0.277727 0.283531 0.295848 0.296788 0.310085 0.313817 0.329873 0.336450 0.340641 0.346416 0.353551 0.364062 0.369174 0.374134 0.377465 0.384192 0.390023 0.404911 0.414988 0.420517 0.429062 0.435594 0.439985 0.453409 0.457133 0.468815 0.483354 0.491439 0.501071 0.514062 0.541736 0.554805 0.572678 0.588073 0.600974 0.621734 0.629500 0.631715 0.659035 0.661368 0.696018 0.719373 0.772553 0.799322 0.803475 0.828749 0.838153 0.883222 0.902744 0.910672 0.938092 0.960309 0.978928 0.988831 1.018317 1.047057 1.069794 1.079564 1.088577 1.120967 1.136115 1.204000 1.225052 1.244340 1.270020 1.374081 1.388944 1.476886 1.581599 1.710834 5.693608 7.133141 22.292195 22.417846 22.459664 22.525723 22.557620 22.592912 22.603361 22.630829 22.663688 22.732196 31.523575 41.451405 41.536485 29.116389 29.116857 22.045681 15.956744 15.959904 15.958024 15.954592 15.954097 15.954827 15.954302 15.954006 15.957330 15.956307 2.506917 2.851573 1.849668 1.058710 1.467761 0.699537 1.595711 1.274677 1.285604 1.497747 1.612623 1.554056 1.694388 1.341530 1.367414 1.090156 1.308098 1.150242 1.478330 1.113280 1.432702 1.479970 2.072994 1.066625 1.322699 1.218704 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2.687551 2.806058 2.792908 2.750714 2.777229 3.245041 3.664150 4.785660 5.177057 2.918544 3.285421 57.409824 57.411320 57.407756 57.405147 57.388645 57.393126 57.389494 57.392781 57.382773 57.386294 80.068657 105.853873 105.841679 5.982066959842D+02 PT3182.100S 2017-11-22T01:57:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br O O N C C C C C C C C C C H H H H H H H H H H H 0.012890 0.028597 -0.407852 -0.182669 0.008634 -0.396193 -0.555395 -0.447850 0.532839 -0.701960 -0.335033 -0.543129 -0.280621 0.081986 0.086318 0.262466 0.264877 0.236923 0.233208 0.326138 0.315681 0.306788 0.256399 0.261037 0.252345 0.383576 0.00000 -9.98128 -9.96785 -9.95277 -9.94875 -9.94075 -9.93688 -9.93671 -9.93008 -1.01865 -0.93926 -0.88665 -0.80615 -0.76906 -0.75403 -0.73620 -0.71129 -0.67511 -0.63872 -0.60702 -0.58621 -0.55477 -0.53664 -0.49346 -0.47302 -0.46172 -0.43841 -0.43058 -0.41826 -0.41239 -0.40785 -0.40779 -0.39314 -0.38064 -0.37172 -0.36161 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5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21567 0.76745 1.34570 1.05250 1.24809 0.54481 0.30899 0.45385 0.03389 0.02302 0.02582 1.21526 0.76863 1.36362 1.03551 1.24953 0.55785 0.28623 0.45741 0.02737 0.02132 0.02374 1.13237 0.85939 0.95266 0.89197 1.03800 1.14081 1.26520 0.26552 0.37967 0.51940 1.13256 0.85911 0.98121 0.85326 1.23887 1.11966 1.00836 0.37087 0.27969 0.36142 1.15980 0.83023 0.89417 0.75761 0.97342 1.12558 0.81022 -0.05771 0.20967 0.25957 1.17430 0.81420 0.72668 0.62173 0.83569 0.93781 0.88546 0.03153 0.24035 0.11336 1.17422 0.81414 0.71825 0.72476 0.85981 0.94341 0.88408 0.07825 0.21834 0.12996 1.17461 0.81398 0.73274 0.74612 0.91055 0.72058 0.87724 0.09122 0.10170 0.24961 1.17443 0.81393 0.75948 0.40190 0.90886 0.92033 0.74218 -0.20905 -0.23766 0.19888 1.17450 0.81411 0.73197 0.80435 0.96093 0.73170 0.88729 0.25092 0.10184 0.20671 1.17440 0.81401 0.75399 0.55751 0.92247 0.93873 0.74846 0.01263 0.17006 0.23175 1.17441 0.81402 0.76306 0.56026 0.87493 0.95396 0.75951 0.22247 0.20513 0.22298 1.17440 0.81403 0.75804 0.53164 0.93272 0.94132 0.73531 0.04153 0.10790 0.21391 1.17436 0.81405 0.76520 0.41343 0.88440 0.89516 0.80382 -0.02966 0.07486 0.22399 1.17465 0.81386 0.80835 0.23102 0.90475 0.79827 0.73225 0.14786 0.07043 0.17018 0.50659 0.23522 0.51153 0.22577 0.50870 0.25591 0.51307 0.25478 0.51050 0.16324 0.50798 0.17799 0.50961 0.18262 0.51375 0.23330 0.51529 0.22549 0.50929 0.20887 0.47234 0.14029 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 O O N C C C C C C C C C C H H H H H H H H H H H -0.019801 -0.006463 -0.444988 -0.205007 0.037422 -0.381112 -0.545229 -0.418347 0.526732 -0.664323 -0.324008 -0.550736 -0.250804 -0.019586 0.148367 0.258188 0.262695 0.235394 0.232147 0.326256 0.314035 0.307774 0.252949 0.259226 0.281844 0.387377 0.00000 -8.48600821e-01 -1.41708214e+00 1.54823426e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1569 -3.6019 0.3935 4.2167 -108.5172 -117.9756 -106.2206 -14.6219 -0.4932 2.9973 2.3873 -7.0711 4.6839 -14.6219 -0.4932 2.9973 343.8299 -36.4778 8.0720 91.6666 -75.7146 5.7117 88.9906 -7.0620 8.5498 -1.6827 -7598.8024 -1458.1540 -317.6067 -367.2463 -102.0842 -148.2569 116.2423 -24.1280 141.1897 -1868.1773 -1386.9466 -289.1995 119.6753 0.4742 -22.3392 0 -618.8688854 2.863E-9 8.758E-6 1.7748714,-5.2572145,3.4823431,-10.8710129,-0.3666676,2.2284042 C01 [X(C10H11Br2N1O2)] -0.8486008 -1.4170821 0.1548234 @ -0.000001791 0.000000903 -0.000001868 0.000001109 -0.000007967 0.000004021 0.000014269 -0.000038043 0.000000277 0.000004485 -0.000001690 -0.000001197 0.000013358 0.000006384 -0.000000488 0.000011155 0.000002824 -0.000007109 -0.000008947 0.000007098 0.000009580 -0.000000723 -0.000011535 -0.000001024 0.000005868 0.000000784 -0.000001154 -0.000011218 0.000011055 0.000009731 -0.000004063 -0.000000578 -0.000000713 -0.000015178 -0.000006441 -0.000003420 0.000010736 0.000009192 -0.000000261 -0.000008597 -0.000007982 0.000003569 -0.000023868 0.000037727 0.000005479 -0.000005622 0.000001607 0.000002732 -0.000000971 -0.000003559 0.000003302 0.000000762 -0.000000803 -0.000004766 0.000004782 -0.000002314 -0.000001161 0.000002887 0.000000671 -0.000000720 0.000001937 -0.000002655 -0.000006563 0.000005711 -0.000001610 -0.000003820 0.000001469 -0.000001777 -0.000001129 0.000000009 0.000001319 0.000001571 -0.000003979 -0.000001951 -0.000003626 0.000006420 0.000009345 -0.000001242 325.9204999999999 AuxInfo=1/0/N:7,11,6,13,10,12,9,8,14,15,2,1,5,3,4/CRV:2.3,4.3,6.3,7.3,9.3,10.3,13.2,15.1/rA:26BrBrOO1N2CCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s8;s9;s5s9;s11;s5s13;s3s4s14;s6;s6;s7;s7;s8;s10;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000216720 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11Br2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.9204999999999 0 1 AuxInfo=1/0/N:7,11,6,13,10,12,9,8,14,15,2,1,5,3,4/CRV:2.3,4.3,6.3,7.3,9.3,10.3,13.2,15.1/rA:26BrBrOO1N2CCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s8;s9;s5s9;s11;s5s13;s3s4s14;s6;s6;s7;s7;s8;s10;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17697.inp" -scrdir="/scratch/" chk=000216720-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216720 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000392 0.000064 0.038662 0.011489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.860419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.1467937371 174 394 174 54 54 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 0 325.9204999999999 AuxInfo=1/0/N:7,11,6,13,10,12,9,8,14,15,2,1,5,3,4/CRV:2.3,4.3,6.3,7.3,9.3,10.3,13.2,15.1/rA:26BrBrOO1N2CCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s8;s9;s5s9;s11;s5s13;s3s4s14;s6;s6;s7;s7;s8;s10;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.776998 0.000000 9.164772 9.846837 0.000000 9.788411 9.335228 2.325032 0.000000 7.193344 6.582400 3.644555 2.866412 0.000000 2.963210 3.436900 7.146004 7.324416 4.660721 0.000000 3.495471 4.009001 6.495931 6.602592 3.834050 1.552535 0.000000 2.073681 2.928599 8.643977 8.841607 6.125278 1.535486 2.611238 0.000000 4.755274 5.137382 5.004679 5.123632 2.459724 2.535329 1.516845 3.932583 0.000000 2.858663 2.042392 9.542592 9.472307 6.636238 2.621273 3.134482 1.525322 4.590701 0.000000 5.061629 6.365702 4.151661 4.893467 2.836171 3.302162 2.564862 4.676036 1.417885 5.597457 0.000000 6.006564 5.337835 4.730982 4.223404 1.358505 3.477883 2.561100 4.872074 1.422502 5.296039 2.421667 0.000000 6.447125 7.474274 2.742071 3.716561 2.446570 4.548389 3.849908 5.996430 2.445603 6.911621 1.409608 2.763244 0.000000 7.361526 7.526007 2.399913 2.465016 1.368434 5.073524 4.308946 6.581514 2.793149 7.317917 2.432191 2.331121 1.418360 0.000000 8.822090 8.887769 1.413040 1.246431 2.433924 6.524162 5.808082 8.045767 4.293210 8.793358 3.821529 3.682655 2.544290 1.500868 0.000000 3.940972 3.037247 7.169056 7.070077 4.447600 1.108664 2.183251 2.142358 2.814218 2.949410 3.740073 3.330750 4.779815 5.036980 6.410257 0.000000 3.027717 4.429046 6.750313 7.230607 4.803994 1.105135 2.190687 2.155501 2.723118 3.530506 3.001140 3.820358 4.190131 4.930153 6.319895 1.773995 0.000000 2.970162 4.640655 6.838413 7.204246 4.555172 2.177380 1.106582 2.807523 2.161533 3.314478 2.763037 3.379962 4.130429 4.827939 6.312343 3.088461 2.576600 0.000000 4.021208 3.442564 7.087207 6.867746 4.012187 2.186512 1.106130 2.901594 2.154023 2.866555 3.438291 2.661301 4.585084 4.772835 6.231700 2.489742 3.098039 1.786813 0.000000 2.543802 3.144786 9.170446 9.395907 6.779290 2.184683 3.555764 1.101963 4.717630 2.180139 5.359376 5.599386 6.608295 7.196960 8.610118 2.465463 2.483123 3.825295 3.886232 0.000000 2.991678 2.551147 10.578891 10.564053 7.731537 3.564296 4.161735 2.191489 5.641746 1.098356 6.574707 6.391362 7.918656 8.386425 9.866902 3.912418 4.340107 4.187164 3.922706 2.495686 0.000000 3.104146 2.564906 9.301102 9.191131 6.330967 2.900460 2.826745 2.206562 4.298158 1.098736 5.361980 4.973198 6.672492 7.045101 8.525513 3.351635 3.868622 2.854235 2.339680 3.116448 1.809483 0.000000 4.458632 6.620784 4.800480 5.858035 3.932618 3.329503 2.788241 4.493400 2.184395 5.549362 1.096478 3.426429 2.177655 3.432202 4.716992 4.015549 2.816062 2.624446 3.808538 5.143586 6.419939 5.359829 0.000000 6.215307 4.708988 5.685356 4.834696 2.083418 3.632825 2.779108 4.848977 2.188775 4.985192 3.426399 1.097739 3.860430 3.306353 4.517298 3.300647 4.235916 3.698852 2.443970 5.579658 6.073836 4.633853 4.350998 0.000000 6.972533 8.443692 2.363862 4.002395 3.419104 5.353478 4.751498 6.746710 3.448201 7.765671 2.191228 3.854185 1.091997 2.175420 2.756060 5.656639 4.829090 4.883924 5.567179 7.302143 8.729185 7.552313 2.535870 4.950758 0.000000 10.156492 10.718143 0.994493 2.386655 4.385089 8.097431 7.455598 9.605440 5.953375 10.491415 5.143317 5.569922 3.734112 3.258703 1.968184 8.068344 7.704665 7.818160 8.007509 10.112521 11.536184 10.248485 5.789598 6.463087 3.321917 0.000000 C10H11Br2NO2 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 0 325.9204999999999 AuxInfo=1/0/N:7,11,6,13,10,12,9,8,14,15,2,1,5,3,4/CRV:2.3,4.3,6.3,7.3,9.3,10.3,13.2,15.1/rA:26BrBrOO1N2CCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s8;s9;s5s9;s11;s5s13;s3s4s14;s6;s6;s7;s7;s8;s10;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4671096 0.1276744 0.1020946 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= 6105 NPrTT= 30208 LenC2= 5527 LenP2D= 18395. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 1.29D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -618.624141480654 -618.561079722735 0.063061757919 -618.763828401124 -0.202748678390 -618.723581868694 0.040246532430 -618.845955109543 -0.122373240849 -618.868016996883 -0.022061887340 -618.868595634652 -0.000578637769 -618.868873335020 -0.000277700368 -618.868888076633 -0.000014741612 -618.868889315751 -0.000001239119 -618.868889498593 -0.000000182841 -618.868889533010 -0.000000034418 -618.868889534462 -0.000000001451 -618.868889534594 -0.000000000133 -618.868889534612 -0.000000000017 -618.868889535 15 5.982067025190e+02 -3.146477472841e+03 1.072255087050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699327. IVT= 111802 IEndB= 111802 NGot= 402653184 MDV= 286633458 LenX= 286633458 LenY= 286602741 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= 15225 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= 402652746 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595438. 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= 15225 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. 79 vectors produced by pass 0 Test12= 8.00D-15 1.23D-09 XBig12= 3.87D+02 1.29D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.00D-15 1.23D-09 XBig12= 1.41D+02 2.37D+00. 78 vectors produced by pass 2 Test12= 8.00D-15 1.23D-09 XBig12= 7.20D-01 1.48D-01. 78 vectors produced by pass 3 Test12= 8.00D-15 1.23D-09 XBig12= 7.03D-04 3.38D-03. 57 vectors produced by pass 4 Test12= 8.00D-15 1.23D-09 XBig12= 1.05D-07 2.87D-05. 7 vectors produced by pass 5 Test12= 8.00D-15 1.23D-09 XBig12= 9.38D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.23D-09 XBig12= 1.23D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 379 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.991 8.420 186.881 -12.291 -1.208 81.131 302.435 31.469 403.228 -27.766 -3.967 133.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1197.500S 2017-11-22T02:03:00.000+01:00 -18.81366 -18.76963 -14.01857 -10.04167 -9.99558 -9.98129 -9.96784 -9.95276 -9.94874 -9.94074 -9.93687 -9.93671 -9.93008 -1.01865 -0.93925 -0.88665 -0.80616 -0.76905 -0.75404 -0.73620 -0.71129 -0.67511 -0.63872 -0.60702 -0.58621 -0.55477 -0.53664 -0.49346 -0.47302 -0.46172 -0.43841 -0.43058 -0.41827 -0.41238 -0.40785 -0.40779 -0.39315 -0.38063 -0.37172 -0.36161 -0.35149 -0.34428 -0.34142 -0.33195 -0.31968 -0.28193 -0.27349 -0.26921 -0.26582 -0.26214 -0.26141 -0.25199 -0.23546 -0.21798 -0.10527 -0.10335 -0.07519 -0.05241 -0.01461 0.00661 0.01608 0.03330 0.03629 0.04121 0.04547 0.04926 0.07568 0.08369 0.09171 0.09991 0.10776 0.10848 0.12475 0.13491 0.14278 0.15035 0.15194 0.15743 0.16426 0.17213 0.18407 0.19606 0.20231 0.21107 0.21848 0.22686 0.24020 0.25654 0.26486 0.27773 0.28357 0.29583 0.29678 0.31010 0.31381 0.32991 0.33646 0.34064 0.34644 0.35357 0.36407 0.36918 0.37414 0.37747 0.38418 0.39002 0.40492 0.41499 0.42052 0.42908 0.43560 0.43999 0.45343 0.45714 0.46882 0.48336 0.49145 0.50107 0.51407 0.54175 0.55481 0.57269 0.58807 0.60097 0.62173 0.62951 0.63171 0.65906 0.66138 0.69604 0.71937 0.77256 0.79933 0.80347 0.82875 0.83817 0.88322 0.90275 0.91067 0.93810 0.96033 0.97894 0.98885 1.01832 1.04710 1.06980 1.07959 1.08857 1.12097 1.13611 1.20400 1.22506 1.24433 1.27005 1.37408 1.38897 1.47692 1.58159 1.71082 5.69358 7.13310 22.29220 22.41785 22.45967 22.52573 22.55761 22.59292 22.60336 22.63083 22.66369 22.73220 31.52358 41.45141 41.53649 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 O O N C C C C C C C C C C H H H H H H H H H H H -0.019850 -0.006435 -0.444995 -0.205007 0.037375 -0.381003 -0.545234 -0.418318 0.526574 -0.664458 -0.323899 -0.550549 -0.250870 -0.019478 0.148334 0.258171 0.262680 0.235385 0.232125 0.326263 0.314069 0.307812 0.252915 0.259185 0.281832 0.387375 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 Br Br O O N C C C C C C C C C C -0.019850 -0.006435 -0.057619 -0.205007 0.037375 0.139848 -0.077724 -0.092055 0.526574 -0.042576 -0.070984 -0.291364 0.030962 -0.019478 0.148334 0.00000 -8.82433265e-01 -1.39064381e+00 -1.98425433e-01 1.98991419e+02 8.41975850e+00 1.86881275e+02 -1.22910163e+01 -1.20848277e+00 8.11306618e+01 -6.7533 -0.0001 0.0005 0.0005 2.3653 4.5614 12.3162 18.4121 42.4210 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 11.8676 18.3659 42.4033 50.1807 56.3638 92.1268 128.8156 155.6511 173.2918 191.1359 197.3115 290.2482 310.7830 336.3123 373.4628 399.2391 477.2844 490.8905 504.0596 529.4817 588.0239 600.9547 608.2212 629.8163 689.6446 718.6481 777.2301 790.5845 820.7066 850.9244 883.5968 911.0420 944.2185 993.4767 1000.1129 1004.3270 1007.5311 1031.5509 1111.3055 1131.5901 1137.5319 1161.7950 1167.6641 1187.5041 1226.8764 1238.3903 1278.1844 1285.0303 1292.2760 1309.9731 1332.1958 1341.4387 1365.0647 1379.4368 1448.7022 1454.0579 1464.5532 1482.1308 1547.4423 1585.0990 1670.7844 2987.0175 2994.7925 3043.0865 3065.0793 3078.6655 3084.7639 3115.7764 3133.5748 3166.8972 3189.1743 3532.8387 6.6662 14.2943 6.9001 7.4949 6.7243 9.3758 5.6083 3.2496 23.8209 5.0211 3.4588 2.6565 4.6631 3.1974 5.2298 3.1676 5.3900 3.6747 4.0033 4.4782 1.5438 2.7195 3.9938 7.5028 3.8348 4.2127 1.2806 4.7667 4.5591 2.2343 1.7597 1.7682 1.4843 1.8438 1.5394 3.3599 3.4199 1.9208 1.2812 1.3923 1.7249 1.2536 2.0083 1.3640 2.2679 1.1647 1.3585 1.3460 1.5050 2.6531 5.8404 1.5451 1.4030 1.8537 1.0865 1.1039 2.6968 1.0998 5.8831 6.1519 9.3628 1.0609 1.0606 1.0986 1.1019 1.0622 1.0820 1.0917 1.0917 1.1116 1.0953 1.0643 0.0006 0.0028 0.0073 0.0111 0.0126 0.0469 0.0548 0.0464 0.4215 0.1081 0.0793 0.1319 0.2654 0.2131 0.4298 0.2975 0.7234 0.5217 0.5993 0.7397 0.3145 0.5787 0.8705 1.7535 1.0746 1.2819 0.4558 1.7553 1.8093 0.9532 0.8095 0.8647 0.7797 1.0722 0.9072 1.9968 2.0454 1.2043 0.9322 1.0504 1.3150 0.9969 1.6133 1.1333 2.0113 1.0524 1.3077 1.3095 1.4808 2.6825 6.1071 1.6382 1.5403 2.0782 1.3435 1.3751 3.4081 1.4235 8.3001 9.1069 15.3991 5.5771 5.6045 5.9940 6.0993 5.9316 6.0665 6.2442 6.3162 6.5683 6.5635 7.8263 3.2672 0.3941 0.1535 0.1636 1.8053 0.5143 3.3714 1.7148 0.4464 1.4776 4.5188 2.7376 1.9718 2.5581 2.7115 10.0651 19.7838 21.8381 18.3564 53.5242 85.8386 38.1558 9.2159 7.1514 72.6808 13.0571 14.2455 5.0146 3.1442 20.3544 9.2005 9.1679 3.5472 21.2880 14.0743 46.6750 245.4011 20.7574 6.8207 22.3565 23.4844 20.8905 27.4993 20.4806 2.7802 10.4513 24.1409 9.3148 7.8215 53.9240 12.6087 1.2830 2.8154 13.4713 6.5304 30.6377 12.8571 4.2635 16.0675 26.4539 259.7575 2.1068 23.1621 1.1652 17.3385 2.3373 5.5697 21.5280 11.4481 3.5538 0.6365 44.9436 35 35 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.08 0.02 0.00 0.07 0.02 -0.05 0.23 -0.05 0.04 -0.27 -0.05 0.05 -0.23 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.01 -0.02 -0.01 0.00 0.03 0.00 -0.02 0.00 0.03 -0.04 0.26 -0.04 0.05 -0.21 0.03 -0.05 0.25 -0.01 0.00 0.00 -0.02 0.00 -0.04 0.02 0.02 0.01 0.02 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 0.02 0.04 -0.02 0.00 -0.01 -0.02 -0.01 -0.05 0.01 0.05 -0.08 0.45 -0.07 0.09 -0.39 0.05 -0.08 0.42 0.02 -0.05 0.20 -0.20 -0.03 0.02 0.26 0.00 -0.01 0.03 0.26 -0.04 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