Gaussian 09 GINC-KIMIK2022 CBGUSER 000251737 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 349.94849999999985 0 1 AuxInfo=1/0/N:14,15,11,12,17,8,10,13,9,16,2,1,6,7,3,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:26BrBrNN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3s4;s1s9;s8;s8;s5s6s10;s11;s12;s4s5s7;s2s14s15;s3;s11;s12;s14;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17058.inp" -scrdir="/scratch/" chk=000251737.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 000251737 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 14 14 15 15 10 17 8 9 18 9 16 13 16 13 23 24 16 25 26 11 12 10 13 14 19 15 20 17 21 17 22 1.8633 1.9096 1.4314 1.3919 1.0283 1.3715 1.391 1.381 1.3832 1.372 1.0096 1.0059 1.3809 1.0087 1.009 1.4139 1.4058 1.4183 1.4166 1.3939 1.0886 1.3957 1.0945 1.3975 1.0916 1.3967 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 13 13 13 23 16 16 25 3 3 11 3 3 4 1 1 9 8 8 14 8 8 15 5 5 6 11 11 17 12 12 17 4 4 5 2 2 14 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 16 16 23 24 24 25 26 26 11 12 12 4 10 10 9 13 13 14 19 19 15 20 20 6 10 10 17 21 21 17 22 22 5 7 7 14 15 15 127.1582 115.1085 117.5511 116.5094 115.7882 119.9028 122.469 117.5741 119.4605 119.3418 117.9227 116.2051 123.6541 120.097 121.2384 117.8201 120.9383 121.3128 119.6904 118.9966 119.8785 120.7591 119.3609 119.6895 120.7885 119.5216 117.6421 121.4248 120.9306 119.3817 119.8503 120.7678 119.6971 119.5915 120.7112 126.3202 116.5397 117.1197 119.3034 119.4415 121.2551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 18 8 8 18 18 16 16 9 9 16 16 13 13 23 23 24 24 25 25 26 26 3 3 12 12 3 3 11 11 3 3 4 4 1 1 9 9 8 8 19 19 8 8 20 20 11 11 21 21 12 12 22 22 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 9 9 16 16 13 13 16 16 13 13 13 13 16 16 16 16 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 11 12 11 12 4 10 4 10 3 10 5 7 6 10 4 7 5 10 5 10 4 5 4 5 14 19 14 19 15 20 15 20 1 13 1 13 5 6 5 6 17 21 17 21 17 22 17 22 2 15 2 15 2 14 2 14 159.4879 -22.921 -15.4479 162.1431 -1.387 179.2611 173.4405 -5.9113 -179.7189 -0.3872 1.5934 -176.7037 -179.6111 0.9546 -1.8663 176.4221 1.4153 -179.1475 178.6767 -1.8861 -11.6385 169.903 -170.7865 10.755 177.9092 -2.531 0.2269 179.7867 -177.8938 2.3552 -0.392 179.857 -1.1803 178.9871 179.4658 -0.3668 -179.7693 0.8149 0.0661 -179.3497 0.03 179.8757 -179.536 0.3098 0.2994 -179.8769 -179.9464 -0.1227 179.912 -0.1234 0.0678 -179.9677 179.9221 -0.0424 0.1004 -179.8641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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= 7021 NPrTT= 35334 LenC2= 6418 LenP2D= 21280. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 190 RedAO= T EigKep= 6.79D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00963 0.01531 0.01759 0.01805 0.01838 0.01858 0.01913 0.01923 0.01942 0.01959 0.01967 0.02042 0.02059 0.02060 0.02080 0.02119 0.02130 0.02134 0.02143 0.02148 0.02551 0.05113 0.13793 0.15981 0.15998 0.16000 0.16001 0.16003 0.16014 0.16023 0.16146 0.17999 0.18942 0.21991 0.22832 0.23274 0.24164 0.24575 0.24918 0.24996 0.25000 0.25022 0.25050 0.25529 0.28201 0.34171 0.34604 0.34649 0.34988 0.38120 0.40775 0.41579 0.41991 0.42894 0.43282 0.44589 0.45555 0.45565 0.46037 0.46068 0.46123 0.46165 0.46479 0.46729 0.46978 0.47381 0.48429 0.49588 0.50530 0.52284 0.67685 RFO step: Lambda=-1.50712255D-07. 1 2 3 0.00072338 0.00000165 0.00000000 0.00000153 0.00000130 0.00000130 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 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 3.73257 3.71666 2.67815 2.62354 1.93491 2.58662 2.59279 2.59616 2.58120 2.59742 1.92235 1.92071 2.60101 1.91880 1.91941 2.69110 2.68588 2.69779 2.68510 2.66083 2.07396 2.66720 2.05982 2.66488 2.06648 2.66188 2.06756 2.29057 2.00407 1.98854 2.03772 2.03088 2.05289 2.12334 2.10696 2.08575 2.07789 2.11952 2.03422 2.17212 2.07684 2.09513 2.09056 2.09749 2.11469 2.09092 2.07758 2.11219 2.09480 2.07619 2.09445 2.07275 2.11599 2.02615 2.10521 2.15183 2.07812 2.09762 2.10745 2.09490 2.08786 2.10043 2.21748 2.03136 2.03434 2.08370 2.08962 2.10987 -3.14074 0.00216 0.00493 -3.13535 0.00874 -3.13431 -3.13691 0.00323 3.13975 -0.00039 -0.00053 3.14075 3.14135 -0.00013 0.00079 -3.14049 -0.00089 3.14058 -3.14126 0.00021 0.00536 -3.13651 3.13860 -0.00328 -3.13998 0.00135 0.00038 -3.14147 3.13970 -0.00196 -0.00055 3.14097 0.00268 -3.13916 -3.14037 0.00097 3.14064 -0.00083 -0.00071 3.14101 0.00001 -3.14158 -3.14132 0.00028 0.00034 -3.14133 -3.14118 0.00033 -3.14122 -0.00024 0.00037 3.14135 3.14104 0.00006 -0.00047 -3.14146 0.00000 0.00000 -0.00012 -0.00003 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00009 0.00006 0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00007 -0.00006 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00003 -0.00018 0.00000 0.00000 -0.00009 -0.00004 -0.00007 -0.00004 0.00002 0.00002 0.00000 -0.00004 -0.00002 -0.00003 0.00003 -0.00001 0.00007 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00004 -0.00001 0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00010 0.00007 0.00003 0.00005 0.00001 -0.00006 0.00003 0.00002 -0.00005 -0.00001 0.00005 -0.00004 0.00004 0.00000 -0.00003 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00039 0.00049 -0.00010 0.00000 -0.00039 -0.00072 0.00010 -0.00023 -0.00007 0.00027 -0.00009 0.00024 -0.00001 -0.00002 -0.00004 -0.00037 0.00027 0.00029 -0.00006 -0.00005 -0.00129 -0.00099 0.00090 0.00120 -0.00007 0.00001 -0.00017 -0.00009 0.00011 0.00041 0.00021 0.00052 0.00014 0.00000 -0.00019 -0.00033 0.00007 0.00005 0.00020 0.00019 0.00001 0.00010 -0.00008 0.00001 -0.00010 -0.00016 -0.00041 -0.00047 0.00000 0.00011 -0.00009 0.00002 0.00005 -0.00007 0.00011 -0.00001 0.00000 0.00007 -0.00018 -0.00001 0.00006 -0.00002 0.00001 -0.00004 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00005 0.00005 -0.00008 -0.00001 -0.00004 0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00008 -0.00001 -0.00004 0.00017 -0.00012 0.00010 0.00016 -0.00016 -0.00007 0.00023 -0.00006 -0.00008 0.00016 0.00012 -0.00002 -0.00010 0.00012 -0.00010 -0.00002 -0.00010 0.00007 0.00002 0.00008 -0.00006 -0.00002 0.00006 -0.00007 0.00001 0.00008 -0.00008 0.00000 -0.00006 0.00004 0.00003 -0.00004 0.00000 0.00004 -0.00019 0.00009 0.00010 -0.00005 -0.00002 0.00007 0.00178 0.00183 0.00083 0.00089 -0.00222 -0.00030 -0.00128 0.00064 0.00104 -0.00088 0.00087 0.00047 -0.00018 -0.00008 -0.00037 0.00003 0.00062 0.00052 -0.00001 -0.00011 -0.00168 -0.00203 0.00146 0.00110 0.00021 0.00001 0.00016 -0.00004 -0.00015 -0.00055 -0.00010 -0.00049 -0.00109 -0.00142 0.00083 0.00050 -0.00032 -0.00021 0.00001 0.00011 -0.00014 -0.00019 0.00006 0.00001 0.00001 -0.00019 0.00042 0.00022 0.00025 0.00005 0.00030 0.00010 -0.00019 0.00001 0.00001 0.00021 -0.00017 0.00004 -0.00036 -0.00001 0.00006 -0.00011 -0.00002 -0.00011 -0.00005 0.00006 0.00000 -0.00002 -0.00001 -0.00004 -0.00005 0.00007 0.00003 -0.00001 -0.00002 -0.00007 0.00004 0.00002 0.00003 0.00002 -0.00002 -0.00010 0.00000 -0.00006 0.00020 -0.00014 0.00012 0.00021 -0.00019 -0.00006 0.00024 -0.00009 -0.00007 0.00019 0.00015 -0.00004 -0.00011 0.00002 -0.00003 0.00001 -0.00005 0.00008 -0.00003 0.00011 -0.00004 -0.00007 0.00005 -0.00002 -0.00003 0.00011 -0.00008 -0.00003 -0.00010 0.00006 0.00004 -0.00004 -0.00001 0.00006 -0.00023 0.00011 0.00012 -0.00007 -0.00003 0.00009 0.00217 0.00233 0.00073 0.00089 -0.00261 -0.00103 -0.00118 0.00040 0.00098 -0.00061 0.00078 0.00071 -0.00019 -0.00010 -0.00041 -0.00034 0.00089 0.00080 -0.00007 -0.00016 -0.00296 -0.00303 0.00237 0.00230 0.00014 0.00003 -0.00001 -0.00012 -0.00004 -0.00014 0.00012 0.00003 -0.00095 -0.00142 0.00063 0.00017 -0.00025 -0.00016 0.00021 0.00030 -0.00013 -0.00009 -0.00002 0.00002 -0.00009 -0.00035 0.00001 -0.00025 0.00025 0.00017 0.00021 0.00012 -0.00014 -0.00006 0.00012 0.00020 3.73240 3.71671 2.67779 2.62353 1.93498 2.58651 2.59276 2.59605 2.58115 2.59747 1.92235 1.92069 2.60100 1.91876 1.91936 2.69117 2.68591 2.69778 2.68509 2.66076 2.07400 2.66721 2.05985 2.66490 2.06645 2.66179 2.06756 2.29050 2.00428 1.98840 2.03784 2.03110 2.05270 2.12328 2.10721 2.08566 2.07781 2.11971 2.03438 2.17208 2.07673 2.09515 2.09053 2.09750 2.11464 2.09100 2.07755 2.11230 2.09476 2.07612 2.09450 2.07273 2.11595 2.02626 2.10513 2.15180 2.07802 2.09767 2.10749 2.09485 2.08785 2.10049 2.21726 2.03147 2.03446 2.08363 2.08960 2.10996 -3.13857 0.00449 0.00566 -3.13446 0.00613 -3.13533 -3.13808 0.00364 3.14072 -0.00100 0.00025 3.14146 3.14116 -0.00023 0.00038 -3.14083 -0.00001 3.14138 -3.14133 0.00005 0.00239 -3.13954 3.14096 -0.00097 -3.13984 0.00138 0.00037 3.14159 3.13965 -0.00209 -0.00044 3.14100 0.00173 -3.14058 -3.13973 0.00114 3.14039 -0.00099 -0.00050 3.14131 -0.00012 3.14152 -3.14134 0.00030 0.00026 3.14151 -3.14118 0.00008 -3.14097 -0.00007 0.00057 3.14148 3.14090 0.00000 -0.00035 -3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000023 0.003657 0.000723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.372554e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 14 14 15 15 10 17 8 9 18 9 16 13 16 13 23 24 16 25 26 11 12 10 13 14 19 15 20 17 21 17 22 1.9752 1.9668 1.4172 1.3883 1.0239 1.3688 1.372 1.3738 1.3659 1.3745 1.0173 1.0164 1.3764 1.0154 1.0157 1.4241 1.4213 1.4276 1.4209 1.4081 1.0975 1.4114 1.09 1.4102 1.0935 1.4086 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 9 9 13 13 13 23 16 16 25 3 3 11 3 3 4 1 1 9 8 8 14 8 8 15 5 5 6 11 11 17 12 12 17 4 4 5 2 2 14 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 16 16 23 24 24 25 26 26 11 12 12 4 10 10 9 13 13 14 19 19 15 20 20 6 10 10 17 21 21 17 22 22 5 7 7 14 15 15 131.2398 114.825 113.9348 116.7528 116.361 117.6217 121.6581 120.7201 119.5046 119.0541 121.4395 116.5523 124.4533 118.9943 120.0419 119.7805 120.1776 121.1627 119.8008 119.0364 121.0198 120.0232 118.9571 120.0033 118.7597 121.2371 116.0896 120.6196 123.2908 119.0676 120.1845 120.7479 120.0287 119.6255 120.3459 127.0525 116.3882 116.5593 119.387 119.7265 120.8864 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 18 18 8 8 18 18 16 16 9 9 16 16 13 13 23 23 24 24 25 25 26 26 3 3 12 12 3 3 11 11 3 3 4 4 1 1 9 9 8 8 19 19 8 8 20 20 11 11 21 21 12 12 22 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 8 8 8 8 9 9 9 9 9 9 16 16 13 13 16 16 13 13 13 13 16 16 16 16 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 11 12 11 12 4 10 4 10 3 10 5 7 6 10 4 7 5 10 5 10 4 5 4 5 14 19 14 19 15 20 15 20 1 13 1 13 5 6 5 6 17 21 17 21 17 22 17 22 2 15 2 15 2 14 2 -179.9513 0.1239 0.2827 -179.6422 0.5008 -179.5825 -179.7314 0.1852 179.8942 -0.0222 -0.0305 179.9516 179.986 -0.0072 0.0454 -179.9367 -0.0513 179.9417 -179.9811 0.0119 0.307 -179.709 179.8283 -0.1877 -179.9075 0.0776 0.0217 180.0067 179.8914 -0.1123 -0.0318 179.9646 0.1537 -179.8608 -179.9297 0.0558 179.9452 -0.0474 -0.0405 179.9668 0.0008 180.001 -179.9844 0.0158 0.0196 180.0151 -179.9766 0.0189 -179.9789 -0.0135 0.0209 179.9863 179.9686 0.0033 -0.0269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.94849999999985 AuxInfo=1/0/N:14,15,11,12,17,8,10,13,9,16,2,1,6,7,3,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:26BrBrNN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3s4;s1s9;s8;s8;s5s6s10;s11;s12;s4s5s7;s2s14s15;s3;s11;s12;s14;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.063357 0.000000 3.057791 6.121894 0.000000 4.149922 7.001764 2.407977 0.000000 4.145426 9.476408 4.215840 2.475348 0.000000 3.076659 10.809145 4.832559 4.182753 2.355364 0.000000 5.964086 8.524800 4.764128 2.357579 2.358236 4.712263 0.000000 4.450527 4.693450 1.431407 2.968062 5.233010 6.182776 5.188025 0.000000 2.868851 7.103182 1.391924 1.371464 2.824863 3.706244 3.595089 2.528493 0.000000 1.863272 8.441435 2.406614 2.427474 2.440077 2.426350 4.101414 3.775442 1.418321 0.000000 5.030736 4.170032 2.415710 4.319308 6.499340 7.205005 6.544885 1.413948 3.723717 4.789777 0.000000 5.509464 4.174744 2.501070 2.902764 5.353630 6.745997 4.706881 1.405763 3.085205 4.476696 2.443138 0.000000 2.844877 9.521708 3.699840 2.810831 1.381015 1.372006 3.596873 4.966584 2.442612 1.416605 6.088763 5.426632 0.000000 6.418052 2.865596 3.704347 5.286973 7.624100 8.521436 7.332430 2.430163 4.930611 6.101800 1.393858 2.813273 7.350375 0.000000 6.798848 2.866881 3.759098 4.212087 6.677164 8.138528 5.756302 2.422314 4.468643 5.859808 2.806118 1.395671 6.813677 2.435000 0.000000 4.584722 8.281787 3.646296 1.391021 1.383185 3.593941 1.380852 4.354944 2.349226 2.721676 5.694750 4.219050 2.341464 6.671913 5.469950 0.000000 7.173645 1.909551 4.212699 5.230355 7.687921 8.918763 6.982792 2.783901 5.216939 6.538512 2.409830 2.414552 7.648743 1.397509 1.396686 6.564808 0.000000 2.506559 6.575383 1.028289 3.313682 4.755344 4.885103 5.640870 2.086973 2.078196 2.554967 2.531786 3.363907 3.964209 3.914961 4.495566 4.425755 4.700703 0.000000 4.638474 5.013767 2.626481 4.827562 6.757449 7.120945 7.134995 2.181413 3.974378 4.778914 1.088559 3.433443 6.146373 2.148416 3.894639 6.141269 3.394495 2.310561 0.000000 5.525065 5.023241 2.771035 2.268375 4.642117 6.273688 3.763327 2.179307 2.845801 4.208926 3.440515 1.094540 4.925008 3.907779 2.156707 3.425261 3.404555 3.754892 4.347424 0.000000 7.048776 2.980598 4.570973 6.308662 8.592949 9.349997 8.384342 3.420316 5.858860 6.941510 2.156134 3.904826 8.237045 1.091555 3.424974 7.691061 2.169158 4.600168 2.470900 4.999323 0.000000 7.657603 2.982207 4.650383 4.654304 7.055846 8.723527 5.800566 3.410984 5.159249 6.561285 3.898014 2.155276 7.372367 3.425042 1.091899 5.764339 2.168106 5.463160 4.986530 2.474203 4.328055 0.000000 4.080091 11.588200 5.724347 4.761256 2.540161 1.009633 4.810298 7.028049 4.510002 3.338786 8.108580 7.476657 2.069519 9.397523 8.860083 3.910326 9.718049 5.850953 8.072565 6.905907 10.255779 9.367972 0.000000 2.634741 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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|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 -14.04306 -14.02257 -14.01687 -13.99396 -13.99331 -10.01018 -9.99817 -9.99782 -9.95808 -9.95053 -9.94635 -9.91679 -9.91524 -9.91354 -9.90469 -0.92602 -0.88857 -0.86922 -0.82090 -0.80457 -0.79351 -0.78832 -0.74902 -0.69375 -0.68953 -0.66145 -0.60429 -0.59497 -0.56806 -0.55261 -0.52941 -0.51809 -0.48875 -0.48707 -0.44139 -0.43986 -0.42917 -0.42148 -0.41513 -0.40853 -0.40314 -0.39340 -0.38640 -0.36365 -0.33672 -0.33482 -0.33102 -0.31948 -0.29488 -0.28884 -0.27545 -0.26016 -0.25028 -0.23971 -0.23820 -0.21783 -0.20443 -0.19740 -0.17995 -0.05382 -0.04442 -0.03463 -0.03119 -0.02649 -0.01584 0.01451 0.04049 0.04403 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8.313696 1.093533 3.444644 7.821996 2.182038 4.593355 2.489268 5.022271 0.000000 7.846316 3.034308 4.676108 4.732083 7.130885 8.847249 5.863014 3.442719 5.238937 6.666229 3.911565 2.171612 7.479622 3.442704 1.094106 5.837821 2.176809 5.497278 5.009014 2.517597 4.348505 0.000000 4.222054 11.732284 5.754755 4.708555 2.472766 1.017263 4.697021 7.057815 4.509217 3.355621 8.162136 7.521743 2.054403 9.473409 8.927184 3.831230 9.800851 5.862036 8.123843 6.920998 10.334378 9.438280 0.000000 2.749720 11.272818 5.076147 4.817919 3.273614 1.016394 5.593827 6.481402 4.117240 2.707147 7.357150 7.255387 2.094933 8.741657 8.655752 4.412714 9.306783 4.886685 7.104444 6.895451 9.478922 9.343578 1.767554 0.000000 6.616632 8.052680 4.802912 2.510149 3.258703 5.575660 1.015385 5.004696 3.871254 4.663406 6.411102 4.251117 4.395505 7.082008 5.204005 2.074138 6.555236 5.749080 7.139200 3.165775 8.173850 5.092682 5.678537 6.465396 0.000000 6.606926 9.728002 5.627884 3.260261 2.502761 4.728224 1.015708 6.197085 4.396280 4.660654 7.619236 5.725580 3.868238 8.481608 6.829013 2.069775 8.125236 6.424964 8.181753 4.687289 9.555850 6.819556 4.539762 5.720021 1.771596 0.000000 0.5732786 0.1004052 0.0854413 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= 185 185 185 185 185 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 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= 7021 NPrTT= 35334 LenC2= 6396 LenP2D= 21187. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 190 RedAO= T EigKep= 6.69D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -685.887258661435 -685.936661496000 -0.049402834565 -686.121767434325 -0.185105938325 -686.123501757541 -0.001734323216 -686.147579459650 -0.024077702109 -686.148285912799 -0.000706453149 -686.148321734198 -0.000035821399 -686.148341920849 -0.000020186650 -686.148342838723 -0.000000917874 -686.148343036236 -0.000000197513 -686.148343043877 -0.000000007641 -686.148343044992 -0.000000001115 -686.148343045075 -0.000000000083 -686.148343045086 -0.000000000011 -686.148343045 14 6.655396390235e+02 -3.682600480213e+03 1.283362775025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242607. IVT= 129182 IEndB= 129182 NGot= 939524096 MDV= 774765330 LenX= 774765330 LenY= 774728789 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.47164027e+00 2.78171738e-01 1.88728017e-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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000494166 0.042425131 0.002492029 -0.020285520 -0.006122501 -0.000180035 -0.012586169 -0.013442924 0.000114779 0.009962291 -0.004789473 -0.002139557 -0.008815884 -0.001452334 -0.001215065 0.005321081 -0.007024953 -0.000921903 0.000304147 0.005865672 0.004898743 0.017556185 0.013475532 0.002346242 0.001410219 0.002356767 0.000265518 0.002704166 -0.031686831 -0.002406070 0.003616394 -0.000742454 -0.001114048 0.008944250 -0.009280057 -0.006461916 -0.001396315 -0.008308080 0.001122123 -0.007822425 0.007672511 0.003965295 -0.002762695 -0.007262592 -0.002731251 -0.001013206 0.015657997 -0.000360435 0.002031315 0.000110404 0.000083656 0.003180629 -0.006129469 -0.000792696 0.002163534 0.004395878 0.002104286 -0.000604905 0.003869829 0.002984205 -0.001666519 0.000406289 0.000444483 -0.001006318 -0.000917427 -0.000683782 0.003449253 -0.007932853 -0.000475903 -0.002993230 0.009810025 0.000801415 -0.008826128 -0.000531455 -0.000752478 0.008641684 -0.000422632 -0.001387639 0.042425131 0.008512149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.159292397898 -686.159327432559 -0.000035034661 -686.159327510211 -0.000000077652 -686.159327578717 -0.000000068507 -686.159327618054 -0.000000039336 -686.159327619851 -0.000000001797 -686.159327619882 -0.000000000031 -686.159327619906 -0.000000000023 -686.159327619899 0.000000000007 -686.159327620 9 6.652336042779e+02 -3.667522579620e+03 1.275912366048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242607. IVT= 129182 IEndB= 129182 NGot= 939524096 MDV= 774765330 LenX= 774765330 LenY= 774728789 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.048261 -14.025916 -14.018548 -13.997125 -13.995456 -10.011077 -10.004159 -10.002636 -9.964000 -9.957121 -9.956358 -9.921677 -9.919863 -9.918283 -9.907169 -0.934653 -0.895223 -0.870032 -0.823389 -0.799846 -0.790516 -0.775872 -0.742596 -0.695640 -0.689196 -0.664930 -0.608138 -0.598629 -0.568318 -0.556133 -0.530148 -0.516720 -0.490805 -0.488874 -0.443438 -0.438181 -0.430903 -0.424257 -0.411653 -0.407979 -0.400535 -0.394929 -0.385443 -0.368999 -0.336856 -0.333569 -0.330536 -0.319117 -0.292359 -0.286562 -0.274061 -0.264987 -0.249987 -0.242682 -0.236909 -0.220047 -0.209706 -0.201043 -0.183005 -0.064641 -0.058226 -0.048376 -0.042055 -0.031579 -0.015767 0.015560 0.040176 0.042583 0.047145 0.055950 0.058077 0.061552 0.065387 0.087704 0.091769 0.098772 0.101432 0.110136 0.138864 0.143561 0.153416 0.163096 0.168842 0.176746 0.185985 0.205784 0.206767 0.214213 0.228249 0.238108 0.254607 0.261365 0.267533 0.280551 0.282763 0.285793 0.296535 0.319847 0.321661 0.331381 0.332750 0.341036 0.350018 0.351701 0.353023 0.364183 0.369698 0.370087 0.383232 0.384378 0.389336 0.397214 0.406494 0.406762 0.410883 0.412148 0.423988 0.429795 0.438941 0.440484 0.457025 0.458599 0.468041 0.474339 0.480987 0.490455 0.503050 0.528504 0.536995 0.551551 0.551727 0.570660 0.573739 0.591780 0.610400 0.626176 0.638646 0.650602 0.655804 0.701609 0.715363 0.734374 0.744353 0.757914 0.785029 0.799791 0.842471 0.849954 0.878722 0.879954 0.904396 0.916733 0.940815 0.947348 0.962120 0.977687 0.994790 1.026663 1.030866 1.057053 1.076502 1.101013 1.139028 1.187850 1.222530 1.279993 1.290667 1.360345 1.370006 1.415534 1.462322 1.485190 1.566316 7.469361 8.281539 22.271583 22.342825 22.451334 22.529025 22.545289 22.563851 22.620100 22.689022 22.698175 22.768392 31.448816 31.467179 31.504733 31.547999 31.572336 22.044522 22.045688 22.045973 22.045109 22.045759 15.958150 15.956979 15.957515 15.957150 15.955469 15.957384 15.955060 15.954638 15.954850 15.954086 1.809204 1.906443 1.902111 1.916181 1.823186 1.647367 0.859479 0.964091 1.532857 1.605290 1.636545 1.681755 1.690857 1.477519 1.577461 1.442034 1.494005 1.448641 1.395827 1.569251 1.583611 1.601002 1.435787 1.114604 1.424131 1.340096 1.382390 1.192364 1.167362 1.253008 1.067955 1.260960 1.344911 0.981267 0.797614 0.946601 1.847731 0.769273 1.142055 1.142935 1.732725 1.892639 1.539252 1.488094 1.496408 1.686351 1.386481 1.414296 1.867197 1.810693 0.552094 0.461804 0.208272 0.297671 0.279821 1.273119 0.468508 1.278601 2.120666 1.235237 1.348760 1.828737 1.364805 1.826438 1.328594 1.290132 1.416942 1.535042 1.898740 1.861561 0.987599 1.820558 1.062345 1.342247 1.611845 1.178512 1.424397 1.865990 1.287890 1.463744 1.497263 1.372363 1.935102 1.317967 1.521484 1.356346 1.418130 1.432753 1.670437 1.736906 1.724057 2.255946 1.441432 1.514206 1.797175 2.076272 2.130619 1.700245 1.590411 1.711693 2.168558 2.383375 2.046743 1.425205 2.138592 1.255185 2.572540 1.206928 1.687441 1.628991 1.907809 1.778244 3.203217 2.199282 3.025254 2.277602 2.570215 2.041360 2.264303 3.355020 2.082267 2.566455 2.147871 1.997264 2.137087 2.117467 2.232325 2.193801 2.316784 2.758934 2.524514 2.873127 2.769723 2.492875 2.667557 2.746693 3.151166 2.920168 3.105987 2.692511 2.773407 2.851474 2.886051 2.922452 2.869206 2.719994 2.827709 2.644232 2.584989 2.543191 3.026246 3.298487 2.808731 3.703457 3.672026 3.264236 3.959740 4.010533 3.356288 3.600239 57.402609 57.406231 57.398004 57.401637 57.400752 57.407449 57.390847 57.396222 57.374325 57.382120 80.070413 80.072450 80.070434 80.074065 80.070272 6.652336042779D+02 PT1830.800S Thu Feb 8 17:58:27 2018 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 N N N N N C C C C C C C C C C H H H H H H H H H -0.000585 0.007867 -0.497841 -0.162873 -0.129249 -0.639749 -0.576538 0.483125 0.440919 -0.562607 -0.453550 -0.311639 0.352850 -0.152838 -0.176794 -0.003972 -0.255535 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H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21409 0.79306 1.35283 0.95800 1.35254 0.53858 0.21109 0.55006 0.01955 0.00920 0.02478 1.21358 0.78323 0.96366 1.33952 1.35714 0.20619 0.51891 0.56118 0.00947 0.02938 0.02292 1.15905 0.83119 0.81602 0.76114 0.95895 1.00410 1.17657 0.12325 0.17174 0.46346 1.15960 0.83045 0.87203 0.74036 1.05922 0.95120 0.96228 0.21227 0.04771 0.32939 1.15964 0.83047 0.87694 0.72484 1.05991 0.94106 0.96205 0.21784 0.03649 0.32339 1.15904 0.83133 0.81825 0.74785 0.95909 1.00278 1.19621 0.20427 0.19357 0.52525 1.15905 0.83137 0.82160 0.72348 1.00175 0.95947 1.19698 0.17664 0.19462 0.52674 1.17439 0.81412 0.76561 0.31433 0.82080 0.94032 0.81047 -0.08705 -0.18563 0.18416 1.17437 0.81414 0.77468 0.20338 0.87886 0.87872 0.80222 -0.00260 -0.10988 0.15958 1.17429 0.81409 0.71553 0.76562 0.91041 0.72192 0.95909 0.14515 0.00757 0.32812 1.17434 0.81410 0.74788 0.55618 0.90911 0.91805 0.80069 0.09387 0.17147 0.26079 1.17435 0.81405 0.75406 0.53856 0.94046 0.91323 0.77306 0.05125 0.11793 0.23466 1.17443 0.81415 0.77926 0.20360 0.88355 0.87760 0.78442 0.02438 -0.05441 0.16093 1.17439 0.81410 0.75598 0.51284 0.92950 0.91133 0.77415 0.03471 0.03027 0.21850 1.17439 0.81406 0.75473 0.53476 0.90713 0.93686 0.76936 -0.08689 0.14077 0.22702 1.17442 0.81432 0.78414 0.21719 0.88438 0.86234 0.78798 0.28571 0.00563 0.18002 1.17451 0.81404 0.74603 0.66608 0.76217 0.92627 0.84020 -0.01072 0.05186 0.26774 0.49132 0.20468 0.51456 0.25772 0.50466 0.18168 0.51262 0.23938 0.51267 0.24407 0.48711 0.18015 0.48832 0.18229 0.48984 0.18394 0.48907 0.17994 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 N N N N N C C C C C C C C C C H H H H H H H H H -0.023775 -0.005174 -0.465460 -0.164515 -0.132614 -0.637658 -0.591719 0.448490 0.426518 -0.541802 -0.446490 -0.311606 0.352092 -0.155775 -0.172186 0.003871 -0.238166 0.304003 0.227720 0.313660 0.247998 0.243256 0.332746 0.329383 0.326219 0.330984 0.00000 1.63304882e+00 1.36945939e-01 -1.54474104e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1508 0.3481 -0.0393 4.1656 -115.2398 -97.8582 -123.9658 -3.1666 -0.5084 5.0347 -2.8852 14.4964 -11.6112 -3.1666 -0.5084 5.0347 299.5950 -96.3517 -34.1892 50.9206 19.9933 -7.4360 36.1961 -21.0705 -17.0494 2.1930 -7909.8242 -1581.8930 -214.5679 -281.4666 40.4158 -460.2563 -82.5129 30.6295 -167.9738 -1520.1284 -1504.4536 -362.8404 -1.3019 -11.9802 -128.1652 0 -686.1593276 4.695E-9 3.903E-5 -2.1450529,10.7777102,-8.6326573,-2.3542633,-0.3779696,3.7431661 C01 [X(C10H9Br2N5)] 1.6330488 0.1369459 -0.0154474 @ 0.000000901 0.000002645 -0.000000282 -0.000000305 0.000003695 0.000000226 -0.000110808 -0.000074932 0.000064824 0.000013726 0.000046561 0.000044209 -0.000061077 0.000053436 0.000018090 0.000052613 0.000050122 0.000025009 0.000001739 -0.000040498 -0.000104592 0.000126910 0.000065971 -0.000000635 -0.000016502 0.000025455 -0.000130807 0.000012808 -0.000066145 -0.000010079 -0.000047330 -0.000036933 -0.000027458 -0.000014645 0.000006033 0.000009999 0.000016885 -0.000024546 -0.000006283 -0.000013716 0.000033945 0.000003276 -0.000025953 -0.000006800 0.000007626 -0.000000925 -0.000036461 0.000044931 0.000072678 -0.000009541 0.000001657 0.000024777 0.000021568 0.000007804 0.000002894 0.000008318 0.000003657 0.000010740 -0.000014783 -0.000003230 0.000005764 -0.000001883 0.000004013 0.000003401 0.000001589 -0.000000589 -0.000022762 -0.000027263 -0.000019951 -0.000027395 -0.000005960 -0.000005027 -0.000007657 0.000013128 0.000045118 0.000003241 0.000013279 0.000028493 349.94849999999985 AuxInfo=1/0/N:14,15,11,12,17,8,10,13,9,16,2,1,6,7,3,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:26BrBrNN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3s4;s1s9;s8;s8;s5s6s10;s11;s12;s4s5s7;s2s14s15;s3;s11;s12;s14;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000251737 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H9Br2N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.94849999999985 0 1 AuxInfo=1/0/N:14,15,11,12,17,8,10,13,9,16,2,1,6,7,3,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:26BrBrNN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3s4;s1s9;s8;s8;s5s6s10;s11;s12;s4s5s7;s2s14s15;s3;s11;s12;s14;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17616.inp" -scrdir="/scratch/" chk=000251737-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 000251737 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000142 0.000054 0.033262 0.010111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.042630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.2172761408 190 434 190 59 59 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 0 349.94849999999985 AuxInfo=1/0/N:14,15,11,12,17,8,10,13,9,16,2,1,6,7,3,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:26BrBrNN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3s4;s1s9;s8;s8;s5s6s10;s11;s12;s4s5s7;s2s14s15;s3;s11;s12;s14;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.208963 0.000000 3.176537 6.208141 0.000000 4.254679 7.196179 2.388242 0.000000 4.244108 9.644680 4.202587 2.450853 0.000000 3.207151 10.986013 4.893901 4.179133 2.331848 0.000000 6.055510 8.737360 4.723723 2.335728 2.332679 4.664521 0.000000 4.532778 4.793851 1.417217 3.010200 5.252163 6.244925 5.207976 0.000000 2.976200 7.248805 1.388319 1.368781 2.814320 3.738046 3.576007 2.555387 0.000000 1.975189 8.584724 2.436044 2.424086 2.427934 2.460111 4.080432 3.808229 1.427609 0.000000 5.037105 4.246103 2.416779 4.411582 6.555487 7.275966 6.631876 1.424068 3.766594 4.818570 0.000000 5.675752 4.258359 2.511519 2.939452 5.386409 6.840028 4.710023 1.421305 3.139108 4.554267 2.451586 0.000000 2.951260 9.686398 3.723887 2.805946 1.373829 1.374493 3.574506 5.005104 2.454816 1.420895 6.139601 5.499186 0.000000 6.444103 2.928963 3.724109 5.416635 7.715661 8.616868 7.469782 2.465206 5.001386 6.157201 1.408053 2.838860 7.430669 0.000000 6.953232 2.932550 3.780819 4.298770 6.748854 8.251428 5.827872 2.453257 4.543698 5.950461 2.817460 1.411420 6.909503 2.451983 0.000000 4.679123 8.471995 3.616677 1.372044 1.365913 3.567145 1.376393 4.377807 2.333843 2.704044 5.769137 4.242517 2.328000 6.787986 5.546182 0.000000 7.271663 1.966773 4.241734 5.357521 7.786021 9.034353 7.113474 2.827079 5.301782 6.622147 2.429128 2.442569 7.749458 1.410194 1.408608 6.681285 0.000000 2.556061 6.653370 1.023913 3.269954 4.706012 4.913655 5.576519 2.067702 2.032052 2.531009 2.507479 3.382922 3.943846 3.913910 4.520765 4.365765 4.721916 0.000000 4.561867 5.092811 2.625982 4.922280 6.812248 7.175563 7.232147 2.190083 4.006012 4.782087 1.097493 3.449349 6.181279 2.164130 3.914916 6.219182 3.420067 2.262795 0.000000 5.719413 5.117771 2.755766 2.214691 4.630807 6.348657 3.675697 2.167722 2.865265 4.274856 3.434189 1.090009 4.976421 3.928756 2.185373 3.378553 3.438023 3.757232 4.343962 0.000000 7.027970 3.034718 4.590460 6.450300 8.693296 9.439682 8.546373 3.454792 5.928135 6.986347 2.174112 3.932392 8.313696 1.093533 3.444645 7.821997 2.182039 4.593355 2.489268 5.022271 0.000000 7.846315 3.034308 4.676107 4.732082 7.130884 8.847248 5.863013 3.442718 5.238937 6.666228 3.911565 2.171612 7.479622 3.442704 1.094106 5.837821 2.176808 5.497278 5.009014 2.517597 4.348505 0.000000 4.222054 11.732284 5.754755 4.708555 2.472766 1.017263 4.697021 7.057814 4.509217 3.355621 8.162136 7.521742 2.054403 9.473408 8.927184 3.831230 9.800850 5.862036 8.123842 6.920998 10.334378 9.438280 0.000000 2.749721 11.272818 5.076147 4.817919 3.273614 1.016394 5.593827 6.481401 4.117240 2.707146 7.357149 7.255386 2.094933 8.741657 8.655751 4.412714 9.306783 4.886684 7.104443 6.895451 9.478922 9.343577 1.767554 0.000000 6.616633 8.052680 4.802912 2.510149 3.258703 5.575660 1.015384 5.004696 3.871254 4.663406 6.411102 4.251116 4.395506 7.082008 5.204005 2.074138 6.555236 5.749080 7.139200 3.165775 8.173850 5.092682 5.678537 6.465396 0.000000 6.606927 9.728001 5.627884 3.260261 2.502761 4.728224 1.015708 6.197084 4.396281 4.660655 7.619236 5.725579 3.868239 8.481608 6.829013 2.069774 8.125235 6.424964 8.181752 4.687288 9.555850 6.819555 4.539762 5.720021 1.771596 0.000000 C10H9Br2N5 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 0 349.94849999999985 AuxInfo=1/0/N:14,15,11,12,17,8,10,13,9,16,2,1,6,7,3,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:26BrBrNN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3s4;s1s9;s8;s8;s5s6s10;s11;s12;s4s5s7;s2s14s15;s3;s11;s12;s14;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5732785 0.1004052 0.0854413 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= 7021 NPrTT= 35334 LenC2= 6396 LenP2D= 21187. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 190 RedAO= T EigKep= 6.69D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -685.909416427744 -685.941847440898 -0.032431013154 -686.122296456867 -0.180449015969 -686.132426342211 -0.010129885344 -686.158889490499 -0.026463148288 -686.159277490904 -0.000388000404 -686.159344358818 -0.000066867915 -686.159360658500 -0.000016299682 -686.159362510736 -0.000001852236 -686.159362783562 -0.000000272826 -686.159362793482 -0.000000009920 -686.159362797320 -0.000000003839 -686.159362797361 -0.000000000041 -686.159362797378 -0.000000000017 -686.159362797 14 6.652335268777e+02 -3.667522301969e+03 1.275912136153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242915. IVT= 129490 IEndB= 129490 NGot= 939524096 MDV= 774765022 LenX= 774765022 LenY= 774728481 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= 18145 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= 939523642 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121482. 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= 18145 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. 81 vectors produced by pass 0 Test12= 9.54D-15 1.23D-09 XBig12= 7.42D+02 2.10D+01. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.54D-15 1.23D-09 XBig12= 1.40D+02 2.09D+00. 78 vectors produced by pass 2 Test12= 9.54D-15 1.23D-09 XBig12= 1.07D+00 2.19D-01. 78 vectors produced by pass 3 Test12= 9.54D-15 1.23D-09 XBig12= 1.72D-03 6.38D-03. 70 vectors produced by pass 4 Test12= 9.54D-15 1.23D-09 XBig12= 3.35D-07 7.31D-05. 16 vectors produced by pass 5 Test12= 9.54D-15 1.23D-09 XBig12= 4.17D-11 6.50D-07. 2 vectors produced by pass 6 Test12= 9.54D-15 1.23D-09 XBig12= 3.21D-15 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.144 3.538 207.153 -0.076 -0.228 63.533 549.926 -7.762 430.386 -0.152 -0.749 92.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1522S Thu Feb 8 18:04:56 2018 -14.04826 -14.02592 -14.01854 -13.99712 -13.99545 -10.01107 -10.00416 -10.00264 -9.96400 -9.95713 -9.95637 -9.92168 -9.91987 -9.91829 -9.90717 -0.93465 -0.89522 -0.87003 -0.82339 -0.79985 -0.79052 -0.77588 -0.74260 -0.69564 -0.68920 -0.66493 -0.60814 -0.59863 -0.56832 -0.55613 -0.53015 -0.51672 -0.49080 -0.48888 -0.44344 -0.43818 -0.43090 -0.42426 -0.41165 -0.40798 -0.40054 -0.39493 -0.38545 -0.36900 -0.33685 -0.33357 -0.33054 -0.31912 -0.29236 -0.28657 -0.27406 -0.26499 -0.25000 -0.24268 -0.23691 -0.22005 -0.20970 -0.20104 -0.18301 -0.06465 -0.05823 -0.04838 -0.04206 -0.03158 -0.01577 0.01553 0.04013 0.04257 0.04714 0.05598 0.05808 0.06156 0.06540 0.08770 0.09177 0.09876 0.10142 0.11013 0.13886 0.14355 0.15340 0.16309 0.16885 0.17675 0.18598 0.20581 0.20676 0.21423 0.22827 0.23811 0.25459 0.26137 0.26754 0.28053 0.28280 0.28581 0.29654 0.31984 0.32170 0.33140 0.33278 0.34107 0.35003 0.35169 0.35304 0.36420 0.36971 0.37006 0.38326 0.38442 0.38936 0.39723 0.40650 0.40679 0.41088 0.41215 0.42395 0.42979 0.43892 0.44049 0.45708 0.45860 0.46808 0.47436 0.48097 0.49044 0.50305 0.52850 0.53702 0.55154 0.55170 0.57065 0.57374 0.59177 0.61039 0.62616 0.63864 0.65063 0.65589 0.70158 0.71534 0.73432 0.74435 0.75790 0.78495 0.79980 0.84247 0.84994 0.87868 0.87993 0.90438 0.91673 0.94081 0.94734 0.96209 0.97771 0.99476 1.02663 1.03088 1.05706 1.07650 1.10100 1.13903 1.18784 1.22254 1.28001 1.29068 1.36033 1.36999 1.41557 1.46230 1.48519 1.56632 7.46935 8.28151 22.27158 22.34282 22.45134 22.52902 22.54529 22.56385 22.62010 22.68902 22.69817 22.76839 31.44882 31.46718 31.50473 31.54800 31.57234 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 N N N N N C C C C C C C C C C H H H H H H H H H -0.023750 -0.005166 -0.465563 -0.164590 -0.132608 -0.637686 -0.591834 0.448679 0.426659 -0.541701 -0.446496 -0.311727 0.352107 -0.155824 -0.172165 0.003788 -0.238173 0.304015 0.227760 0.313660 0.248009 0.243261 0.332750 0.329393 0.326229 0.330977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br N N N N N C C C C C C C C C C -0.023750 -0.005166 -0.161549 -0.164590 -0.132608 0.024457 0.065372 0.448679 0.426659 -0.541701 -0.218735 0.001933 0.352107 0.092184 0.071095 0.003788 -0.238173 0.00000 1.62826118e+00 1.83583377e-01 5.03742350e-03 3.28143988e+02 3.53807614e+00 2.07152682e+02 -7.64422260e-02 -2.28285429e-01 6.35331501e+01 -3.7075 0.0005 0.0006 0.0006 1.7825 3.7702 28.7826 38.4340 60.6919 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 28.7553 38.4217 60.6919 63.6614 114.4554 122.7001 179.3077 206.6644 216.2322 228.8365 258.0696 271.1663 305.7443 318.8636 338.8108 375.0017 411.2125 443.5930 454.3218 504.3164 506.6623 511.5548 523.2773 539.8673 610.6167 622.6205 622.9393 654.2399 675.4388 693.3919 706.1866 723.3153 761.9587 815.1153 820.1922 844.4950 922.2706 941.6993 962.1641 985.5731 988.8931 1055.7285 1061.0020 1101.5558 1127.9242 1136.4001 1183.9999 1261.9693 1289.6945 1316.6915 1352.6709 1398.0005 1412.3060 1424.1281 1472.9632 1486.7405 1505.9187 1548.0338 1563.2152 1599.0409 1605.2284 1609.1932 1627.1796 3116.7069 3159.2787 3171.7536 3197.5035 3498.6301 3549.9938 3569.0381 3702.5067 3726.8965 6.0355 4.7000 11.0365 6.0553 7.2043 19.0096 8.3124 5.7205 7.0089 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