Gaussian 09 GINC-KIMIK2030 CBGUSER 000005061 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 267.06919999999985 0 1 AuxInfo=1/0/N:16,13,17,6,9,10,14,18,15,5,7,8,12,11,2,1,4,3/E:(5,6)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:26ClClN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s5;;s6s7;s5;s5;s1s10;s2s9;s7;s11s12;s3s7;s13;s3s16;s4s8;s6;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10078.inp" -scrdir="/scratch/" chk=000005061.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005061 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 13 14 15 16 16 17 11 12 15 17 18 6 9 10 8 19 8 13 15 18 12 20 11 21 14 14 16 22 23 24 17 25 26 1.7212 1.7212 1.352 1.3519 1.1606 1.4548 1.3948 1.3949 1.3572 1.0891 1.4759 1.3782 1.3732 1.4294 1.3949 1.0884 1.395 1.0883 1.3947 1.3949 1.3905 1.0862 1.0878 1.0856 1.3856 1.0839 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 9 5 5 8 8 8 13 6 6 7 5 5 12 5 5 11 1 1 10 2 2 9 7 7 16 11 11 12 3 3 7 13 13 17 3 3 16 3 5 5 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 17 9 10 10 8 19 19 13 15 15 7 18 18 12 20 20 11 21 21 10 14 14 9 14 14 16 22 22 12 23 23 7 24 24 17 25 25 16 26 26 116.3697 120.0035 119.9978 119.9988 126.9192 113.9958 119.0848 120.1774 120.178 119.6446 122.541 119.2749 118.1832 120.0047 120.0633 119.932 119.9965 120.0736 119.9298 120.0252 119.9741 120.0007 119.9892 120.0147 119.9961 118.869 121.6315 119.4995 120.0032 120.0067 119.9901 123.1693 114.6178 122.2129 117.9084 121.0139 121.0777 124.039 115.1808 120.7803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 4 4 18 18 8 8 1 1 -1 -2 180.128 estimate D2E/DX2|estimate D2E/DX2 179.9393 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 17 17 15 15 9 9 10 10 6 6 10 10 6 6 9 9 5 5 19 19 13 13 15 15 8 8 15 15 8 8 13 13 5 5 20 20 5 5 21 21 1 1 10 10 2 2 9 9 7 7 22 22 13 13 25 25 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 17 17 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 12 12 12 12 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 7 24 16 26 8 19 8 19 12 20 12 20 11 21 11 21 7 18 7 18 6 18 6 18 16 22 16 22 3 24 3 24 2 14 2 14 1 14 1 14 12 23 12 23 11 23 11 23 17 25 17 25 3 26 3 26 0.0025 -179.9836 -0.0117 179.9981 -90.4866 89.3523 89.4599 -90.7012 179.9512 -0.0716 0.0047 179.9819 -179.9518 0.0655 -0.0053 -179.988 179.6826 0.0162 -0.149 -179.8154 -89.6831 89.9868 90.3104 -90.0198 179.9913 0.0099 -0.0022 -179.9836 -179.9893 -0.0042 0.0042 179.9893 179.9808 0.0 0.0036 -179.9772 179.9687 0.0012 -0.0486 179.9839 -179.9641 0.0291 0.0035 179.9967 -179.9849 0.0219 -0.0041 -179.9973 -0.0062 -179.9918 179.9756 -0.0099 0.0138 -179.9966 179.9993 -0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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= 8778 NPrTT= 44356 LenC2= 7407 LenP2D= 24058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.79D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00425 0.01616 0.01903 0.01991 0.02061 0.02152 0.02155 0.02157 0.02158 0.02161 0.02164 0.02172 0.02202 0.02253 0.02270 0.02295 0.02301 0.02347 0.02407 0.02637 0.02846 0.07417 0.08690 0.14533 0.15881 0.15998 0.16003 0.16007 0.16021 0.16057 0.16108 0.16174 0.22008 0.23030 0.23432 0.23492 0.23604 0.23921 0.24330 0.24963 0.25026 0.25085 0.26838 0.27836 0.33439 0.34182 0.34951 0.35011 0.35068 0.35238 0.35361 0.35397 0.35496 0.35661 0.36607 0.40865 0.42064 0.42413 0.44178 0.45815 0.46037 0.46149 0.46489 0.47203 0.48180 0.49312 0.50992 0.53790 0.54399 0.59553 1.22162 RFO step: Lambda=-1.16387460D-08. 1 2 0.00100651 0.00000051 0.00000033 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.43470 3.43601 2.57053 2.58390 2.26278 2.77277 2.70029 2.69846 2.61412 2.07508 2.81840 2.68736 2.69499 2.72250 2.65098 2.06834 2.65176 2.06145 2.66628 2.66161 2.66330 2.07016 2.06433 2.07227 2.67096 2.06744 2.06980 2.05362 2.02783 2.18434 2.07101 2.29526 1.97947 2.00835 2.11748 2.12442 2.04117 2.13348 2.13891 2.01058 2.09409 2.09620 2.09289 2.07924 2.12078 2.08317 2.07482 2.06049 2.14787 2.07852 2.07098 2.13369 2.08666 2.09752 2.09898 2.04047 2.12035 2.12236 2.16538 2.00930 2.10792 2.07543 2.10909 2.09866 2.14299 2.02311 2.11703 3.19610 3.14614 -0.01874 3.08637 -0.02174 3.13121 -3.10214 0.02245 0.04358 -3.11502 -3.14115 0.00149 -0.00340 3.13923 3.13949 -0.00094 0.00212 -3.13831 -3.10996 0.05452 0.04886 -3.06985 -2.71978 0.40049 0.43797 -2.72494 3.12101 -0.01263 -0.03600 3.11355 -3.10972 0.07032 0.04735 -3.05579 -3.13963 0.00232 0.00092 -3.14032 -3.14051 0.00031 -0.00006 3.14076 3.13939 -0.00168 -0.00144 3.14068 -3.14113 -0.00006 0.00011 3.14117 -0.00016 -3.13636 3.13347 -0.00273 0.03100 -3.12255 -3.11595 0.01368 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 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 0.00000 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 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00002 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00003 0.00003 -0.00022 0.00009 -0.00020 0.00006 0.00001 0.00007 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00002 0.00016 0.00003 0.00020 0.00073 0.00056 0.00073 0.00057 0.00000 0.00004 -0.00001 0.00003 -0.00008 0.00019 -0.00007 0.00019 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00012 0.00008 0.00008 0.00004 -0.00017 0.00014 -0.00013 0.00019 -0.00004 -0.00002 -0.00006 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00004 -0.00003 -0.00001 -0.00009 0.00010 0.00000 0.00005 -0.00004 0.00000 -0.00006 0.00008 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00007 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00006 -0.00014 -0.00007 -0.00008 -0.00001 0.00010 0.00016 -0.00005 0.00000 -0.00004 -0.00005 0.00010 0.00010 0.00010 -0.00011 -0.00006 -0.00026 -0.00006 -0.00015 -0.00012 -0.00021 0.00076 0.00085 0.00078 0.00086 -0.00010 -0.00009 -0.00011 -0.00010 0.00022 0.00014 0.00024 0.00015 -0.00001 -0.00007 -0.00001 -0.00007 -0.00008 -0.00001 0.00011 0.00019 0.00011 0.00005 0.00004 -0.00002 -0.00006 0.00001 0.00000 0.00007 -0.00009 -0.00004 -0.00009 -0.00005 0.00019 0.00012 0.00014 0.00007 -0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00007 0.00010 -0.00003 0.00005 -0.00007 0.00001 -0.00009 0.00012 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00008 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00010 0.00002 -0.00011 -0.00029 0.00002 -0.00021 0.00016 0.00016 0.00002 0.00003 -0.00001 -0.00004 0.00011 0.00009 0.00007 -0.00008 -0.00007 -0.00022 -0.00008 0.00001 -0.00009 0.00000 0.00149 0.00141 0.00151 0.00143 -0.00010 -0.00005 -0.00012 -0.00007 0.00014 0.00033 0.00017 0.00035 -0.00002 -0.00008 0.00001 -0.00005 -0.00006 -0.00001 0.00009 0.00014 0.00009 0.00003 0.00004 -0.00002 -0.00005 0.00000 0.00001 0.00007 0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00026 0.00002 0.00026 3.43468 3.43601 2.57048 2.58389 2.26279 2.77278 2.70029 2.69848 2.61411 2.07508 2.81842 2.68732 2.69504 2.72247 2.65098 2.06834 2.65174 2.06145 2.66630 2.66160 2.66331 2.07017 2.06433 2.07227 2.67096 2.06745 2.06980 2.05365 2.02785 2.18432 2.07101 2.29519 1.97957 2.00831 2.11754 2.12435 2.04119 2.13339 2.13903 2.01055 2.09409 2.09618 2.09291 2.07924 2.12076 2.08319 2.07484 2.06047 2.14788 2.07851 2.07098 2.13370 2.08665 2.09751 2.09900 2.04046 2.12035 2.12238 2.16536 2.00938 2.10786 2.07543 2.10910 2.09865 2.14298 2.02313 2.11702 3.19620 3.14617 -0.01885 3.08608 -0.02173 3.13100 -3.10199 0.02261 0.04360 -3.11499 -3.14116 0.00145 -0.00329 3.13932 3.13956 -0.00102 0.00205 -3.13853 -3.11004 0.05453 0.04877 -3.06985 -2.71830 0.40190 0.43947 -2.72352 3.12091 -0.01268 -0.03612 3.11348 -3.10958 0.07065 0.04752 -3.05544 -3.13966 0.00223 0.00092 -3.14037 -3.14057 0.00031 0.00003 3.14091 3.13948 -0.00165 -0.00140 3.14066 -3.14118 -0.00006 0.00011 3.14124 -0.00012 -3.13632 3.13346 -0.00273 0.03102 -3.12229 -3.11593 0.01394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.005749 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.212928e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 13 14 15 16 16 17 11 12 15 17 18 6 9 10 8 19 8 13 15 18 12 20 11 21 14 14 16 22 23 24 17 25 26 1.8176 1.8183 1.3603 1.3673 1.1974 1.4673 1.4289 1.428 1.3833 1.0981 1.4914 1.4221 1.4261 1.4407 1.4028 1.0945 1.4033 1.0909 1.4109 1.4085 1.4094 1.0955 1.0924 1.0966 1.4134 1.094 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 6 9 5 5 8 8 8 13 6 6 7 5 5 12 5 5 11 1 1 10 2 2 9 7 7 16 11 11 12 3 3 7 13 13 17 3 3 16 3 5 5 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 17 9 10 10 8 19 19 13 15 15 7 18 18 12 20 20 11 21 21 10 14 14 9 14 14 16 22 22 12 23 23 7 24 24 17 25 25 16 26 26 117.664 116.1859 125.1534 118.6603 131.5087 113.4153 115.0697 121.3229 121.7204 116.9506 122.2396 122.5508 115.1978 119.9826 120.1036 119.9138 119.1314 121.5116 119.3569 118.8786 118.0575 123.0638 119.0903 118.6585 122.2512 119.5567 120.1791 120.2627 116.9104 121.4874 121.6022 124.0672 115.1243 120.7751 118.9134 120.8417 120.2441 122.7841 115.9156 121.297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 4 18 8 1 -1 183.1232 -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 17 17 15 15 9 9 10 10 6 6 10 10 6 6 9 9 5 5 19 19 13 13 15 15 8 8 15 15 8 8 13 13 5 5 20 20 5 5 21 21 1 1 10 10 2 2 9 9 7 7 22 22 13 13 25 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 15 15 17 17 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 12 12 12 12 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 7 24 16 26 8 19 8 19 12 20 12 20 11 21 11 21 7 18 7 18 6 18 6 18 16 22 16 22 3 24 3 24 2 14 2 14 1 14 1 14 12 23 12 23 11 23 11 23 17 25 17 25 3 26 3 -1.0735 176.8359 -1.2457 179.4054 -177.7396 1.2862 2.4969 -178.4772 -179.9744 0.0854 -0.1948 179.8649 179.8794 -0.0537 0.1213 -179.8118 -178.1874 3.1237 2.7996 -175.8893 -155.832 22.9466 25.0936 -156.1278 178.8207 -0.7235 -2.0625 178.3933 -178.1739 4.0293 2.7131 -175.0837 -179.8878 0.1328 0.0526 -179.9268 -179.9379 0.0179 -0.0033 179.9525 179.8735 -0.0963 -0.0826 179.9475 -179.9734 -0.0036 0.006 179.9758 -0.009 -179.7 179.5348 -0.1562 1.7764 -178.909 -178.5307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.06919999999985 AuxInfo=1/0/N:16,13,17,6,9,10,14,18,15,5,7,8,12,11,2,1,4,3/E:(5,6)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:26ClClN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s5;;s6s7;s5;s5;s1s10;s2s9;s7;s11s12;s3s7;s13;s3s16;s4s8;s6;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.396953 0.000000 8.891842 9.619136 0.000000 6.043091 6.070283 5.407578 0.000000 4.000557 4.000144 5.970381 3.667264 0.000000 5.168650 5.168045 4.575788 3.463277 1.454813 0.000000 7.282690 7.283464 2.396877 3.534010 3.865977 2.485032 0.000000 5.973774 5.982125 3.734488 2.589918 2.516080 1.357223 1.475917 0.000000 4.510876 2.703405 6.976515 4.144319 1.394786 2.468051 4.702541 3.385995 0.000000 2.703934 4.510980 6.529851 4.126686 1.394903 2.468080 4.701591 3.379057 2.415927 0.000000 1.721201 4.000341 7.915857 4.933370 2.416047 3.747232 6.036013 4.651954 2.789675 1.394956 0.000000 3.999970 1.721241 8.288084 4.948086 2.415959 3.747161 6.036681 4.656934 1.394857 2.789739 2.415926 0.000000 8.394460 7.587977 2.795328 4.257154 4.677555 3.334086 1.378168 2.474395 5.207322 5.734241 7.008640 6.584430 0.000000 2.703060 2.703781 8.699756 5.297624 2.789715 4.244528 6.603082 5.174404 2.415950 2.415948 1.394730 1.394897 7.372699 0.000000 7.597168 8.396391 1.352008 4.254375 4.680904 3.334843 1.373174 2.470127 5.736355 5.213356 6.591205 7.012109 2.378456 7.378201 0.000000 9.616402 8.935595 2.417632 5.422655 5.985790 4.586178 2.383941 3.742971 6.561922 6.979007 8.295395 7.947616 1.390473 8.720170 2.728805 0.000000 9.782538 9.818521 1.351946 5.863895 6.483084 5.041465 2.704482 4.179988 7.288058 7.265890 8.639617 8.658188 2.378450 9.258881 2.297694 1.385639 0.000000 5.871120 5.890427 4.553979 1.160560 2.931266 2.404664 2.492812 1.429360 3.598305 3.584136 4.632105 4.643024 3.330627 5.080523 3.327209 4.567015 5.015901 0.000000 5.645833 5.633762 4.464029 4.500967 2.142726 1.089092 2.696442 2.113110 3.026007 3.035357 4.289685 4.283021 3.389352 4.792289 3.392420 4.468275 4.869600 3.393960 0.000000 5.599310 2.851361 6.888617 4.313938 2.156654 2.686397 4.556330 3.424147 1.088435 3.402785 3.878109 2.155321 4.771152 3.401926 5.747209 6.102989 6.996847 3.722591 3.126902 0.000000 2.852164 5.599281 6.059008 4.283688 2.156759 2.686525 4.554705 3.411998 3.402712 1.088302 2.155276 3.878040 5.747373 3.401748 4.778448 6.877936 6.955823 3.698174 3.143127 4.302346 0.000000 8.458105 6.953220 3.881515 4.255058 4.566279 3.404376 2.156265 2.712567 4.802211 5.782656 6.945360 6.152987 1.086235 7.102637 3.374696 2.144946 3.366526 3.411081 3.533669 4.179590 5.995944 0.000000 2.852017 2.852830 9.773326 6.162965 3.877556 5.332368 7.680668 6.242157 3.401757 3.401871 2.155509 2.155483 8.440301 1.087841 8.446312 9.794867 10.343322 6.061709 5.860842 4.299957 4.299932 8.136694 0.000000 6.977776 8.478497 2.056500 4.261004 4.585275 3.417756 2.157164 2.717391 5.801437 4.823809 6.176369 6.966646 3.378463 7.125905 1.085578 3.813263 3.258002 3.416835 3.548839 6.011733 4.200444 4.297805 8.160871 0.000000 10.523768 9.391367 3.390793 6.184184 6.764387 5.412195 3.375930 4.629724 7.180929 7.852018 9.130226 8.559860 2.159054 9.442899 3.812437 1.083948 2.155357 5.391146 5.255373 6.587615 7.833555 2.483906 10.503037 4.896400 0.000000 10.799660 10.868607 2.062264 6.874711 7.548818 6.101679 3.788663 5.263650 8.351806 8.311183 9.692096 9.726870 3.374314 10.329712 3.261529 2.153059 1.084917 6.070787 5.865759 8.034834 7.959633 4.280700 11.415279 4.112096 2.500380 0.000000 0.5982872 0.1564425 0.1353180 -9.98274 -9.97546 -9.95796 -9.95382 -9.95246 -9.95077 -9.94936 -9.94828 -9.94218 -9.93679 -9.93460 -9.93418 -9.93349 -9.20621 -9.20561 -7.03168 -7.03109 -7.01806 -7.01746 -7.01739 -7.01679 -0.89795 -0.86689 -0.86090 -0.83466 -0.81019 -0.78498 -0.75239 -0.72729 -0.69778 -0.68828 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78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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0.21160 0.51390 0.21796 0.51360 0.21566 0.51756 0.21717 0.51094 0.21112 0.51991 0.20783 0.51704 0.23717 0.52095 0.22388 -1.1304 -2.3221 3.5431 4.3844 -115.1331 -115.3838 -128.8310 12.4743 -1.1464 -1.3074 4.6496 4.3988 -9.0484 12.4743 -1.1464 -1.3074 -185.1143 -9.6684 25.7370 -68.3422 -62.2669 -3.1730 -55.7908 0.5850 -4.9404 7.2495 -7552.3540 -1624.7221 -679.3384 312.0709 -88.7338 50.2795 -5.7006 -15.4212 2.2084 -1690.4458 -1462.4850 -380.3441 -36.6118 -0.6680 -3.9565 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 0 267.06919999999985 AuxInfo=1/0/N:16,13,17,6,9,10,14,18,15,5,7,8,12,11,2,1,4,3/E:(5,6)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:26ClClN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s5;;s6s7;s5;s5;s1s10;s2s9;s7;s11s12;s3s7;s13;s3s16;s4s8;s6;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548384 0.000000 9.556068 8.887741 0.000000 5.103634 8.008550 5.904567 0.000000 4.113033 4.122538 5.809693 3.981501 0.000000 5.350668 5.233179 4.367228 3.597650 1.467286 0.000000 7.316722 7.678241 2.461203 3.514509 3.937086 2.517774 0.000000 5.831777 6.586901 3.817217 2.637122 2.599401 1.383330 1.491432 0.000000 4.614115 2.784651 6.429998 5.407962 1.428931 2.458702 4.944589 3.802623 0.000000 2.781405 4.633369 6.837409 3.517879 1.427966 2.569971 4.692374 3.209299 2.457277 0.000000 1.817564 4.082196 8.153755 4.707943 2.441139 3.823615 6.077334 4.602018 2.796570 1.403252 0.000000 4.075321 1.818257 7.826355 6.221880 2.452205 3.758242 6.273930 5.029711 1.402840 2.815115 2.402782 0.000000 8.087922 8.968263 2.836688 3.569966 5.110041 3.775112 1.422088 2.540059 6.216274 5.651873 7.050310 7.503773 0.000000 2.776098 2.783205 8.629494 5.970004 2.868909 4.332892 6.793767 5.395371 2.461804 2.473907 1.410937 1.408463 7.904302 0.000000 8.210105 7.707075 1.360266 4.855927 4.463432 3.024147 1.426130 2.548497 5.153769 5.483964 6.795481 6.541964 2.427864 7.291508 0.000000 9.485478 10.035605 2.441369 4.913840 6.347778 4.937457 2.446618 3.823189 7.339147 7.002669 8.400956 8.680138 1.409359 9.188626 2.764393 0.000000 10.108249 9.955738 1.367341 5.908171 6.600470 5.134771 2.794219 4.285033 7.387436 7.473804 8.846381 8.778110 2.431099 9.467181 2.333890 1.413412 0.000000 5.251178 7.250584 4.911866 1.197413 3.133672 2.476646 2.475789 1.440686 4.534952 3.080925 4.435927 5.527796 2.889174 5.529175 3.769885 4.285979 5.094104 0.000000 6.246395 5.122469 3.898861 4.598424 2.153899 1.098085 2.658228 2.099207 2.549188 3.487227 4.593173 3.951199 4.012710 4.824848 2.646770 4.946560 4.858206 3.428949 0.000000 5.708499 2.904128 5.995793 6.035900 2.192876 2.651313 4.897257 4.026805 1.094519 3.453975 3.890998 2.167340 6.227053 3.445359 4.826584 7.198563 7.056204 5.031241 2.262317 0.000000 2.887837 5.723687 6.776590 2.556712 2.203964 2.855711 4.461835 2.997383 3.459809 1.090874 2.158712 3.905470 5.210616 3.447174 5.461677 6.602970 7.243556 2.398546 3.918154 4.377328 0.000000 7.734124 9.243182 3.932144 2.921081 5.248520 4.093219 2.188314 2.767557 6.481030 5.532706 6.901707 7.669570 1.095484 7.891370 3.432143 2.177739 3.429622 2.567135 4.562650 6.653831 4.926576 0.000000 2.915025 2.929417 9.711412 6.889559 3.961295 5.425057 7.883507 6.476080 3.454133 3.462408 2.189554 2.188517 8.979806 1.092396 8.376168 10.273897 10.559196 6.540368 5.892055 4.348566 4.343029 8.932962 0.000000 7.969438 6.930283 2.078345 5.288769 4.072657 2.776001 2.199263 2.791604 4.531899 5.232177 6.438926 5.901589 3.435202 6.766534 1.096596 3.858634 3.302797 4.139759 2.153194 4.090184 5.399043 4.361716 7.826113 0.000000 10.186462 11.030804 3.420988 5.380952 7.273517 5.904072 3.445966 4.718457 8.319075 7.822325 9.217584 9.636030 2.182703 10.076207 3.857799 1.094044 2.180000 4.953037 5.980122 8.220193 7.328389 2.522336 11.151410 4.951143 0.000000 11.203053 10.890752 2.092452 6.944265 7.659205 6.192200 3.888725 5.378908 8.387103 8.562213 9.929874 9.785305 3.435479 10.520469 3.306665 2.192211 1.095290 6.171597 5.841641 7.987057 8.338234 4.353027 11.611237 4.165306 2.533492 0.000000 0.5573072 0.1546423 0.1220988 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= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 8778 NPrTT= 44356 LenC2= 7340 LenP2D= 23700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.37D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 199 199 199 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1566.55251811082 -1566.59088557294 -0.038367462126 -1566.70959264549 -0.118707072547 -1566.24114564522 0.468447000276 -1566.74544083272 -0.504295187504 -1566.79562654668 -0.050185713962 -1566.79704452691 -0.001417980232 -1566.79716738476 -0.000122857849 -1566.79718681161 -0.000019426843 -1566.79719212560 -0.000005313996 -1566.79722983050 -0.000037704899 -1566.79723024961 -0.000000419113 -1566.79723000116 0.000000248454 -1566.79723049253 -0.000000491370 -1566.79723051167 -0.000000019138 -1566.79723051608 -0.000000004414 -1566.79723051634 -0.000000000262 -1566.79723051638 -0.000000000035 -1566.79723051636 0.000000000022 -1566.79723052 19 1.562293739185e+03 -6.320154088175e+03 1.875490811767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.44739332e-01 -9.13574366e-01 1.39395579e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.021321244 0.036699402 -0.002764382 0.021742241 -0.036599423 -0.002905909 -0.005697293 0.008841158 0.002014923 0.021539348 0.000737823 -0.076780503 0.006535173 0.000484784 -0.007532904 -0.012794377 -0.000307817 0.013103550 0.029346891 -0.005095692 -0.006672273 0.011455324 0.000368952 -0.000150201 -0.003509648 -0.016748966 0.001298776 -0.003580732 0.016654471 0.001204167 -0.016615181 -0.028253018 0.002526378 -0.016850503 0.028337379 0.002659817 -0.005100036 -0.027758421 0.000264868 0.018036613 -0.000151715 -0.002365309 -0.014313282 0.031165579 0.002481613 -0.003075996 -0.014550263 0.000858146 -0.019932343 0.010560156 0.003926170 -0.020314277 -0.000500461 0.064052116 -0.007544956 -0.000039656 0.006024070 -0.001987685 -0.003730594 -0.000202024 -0.002102953 0.003726593 -0.000182254 0.005074376 -0.003856150 -0.001315047 0.004619524 0.000030263 -0.000673479 0.005982019 0.004997958 -0.001323828 -0.004348614 -0.004994869 0.000976236 -0.007884877 -0.000017474 0.001477284 0.076780503 0.016908598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1566.83313151623 -1566.83314871468 -0.000017198450 -1566.83314879053 -0.000000075849 -1566.83314883867 -0.000000048142 -1566.83314889321 -0.000000054543 -1566.83314889566 -0.000000002442 -1566.83314889588 -0.000000000226 -1566.83314889594 -0.000000000061 -1566.83314889595 -0.000000000005 -1566.83314890 9 1.560987194592e+03 -6.263082889093e+03 1.847612093819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725483 -100.721878 -14.041243 -14.021252 -9.998081 -9.996911 -9.982827 -9.973962 -9.967297 -9.962210 -9.961133 -9.959949 -9.957097 -9.953872 -9.949975 -9.946021 -9.945352 -9.938651 -9.204443 -9.200840 -7.030404 -7.026830 -7.016388 -7.015994 -7.012811 -7.012326 -0.887621 -0.864202 -0.849064 -0.810766 -0.801364 -0.776330 -0.745956 -0.724004 -0.697980 -0.693430 -0.641774 -0.600482 -0.588544 -0.570954 -0.562566 -0.507564 -0.497981 -0.477935 -0.469643 -0.454435 -0.439863 -0.423101 -0.419774 -0.413179 -0.396715 -0.393898 -0.384905 -0.378870 -0.366779 -0.360813 -0.356414 -0.350187 -0.332655 -0.325922 -0.319481 -0.315344 -0.292371 -0.291248 -0.284923 -0.276027 -0.265537 -0.244454 -0.231557 -0.221255 -0.134416 -0.082865 -0.075069 -0.067434 -0.052553 -0.047889 -0.039010 -0.012596 0.030668 0.060916 0.069662 0.081515 0.084746 0.089773 0.103411 0.115567 0.125978 0.132838 0.137066 0.150076 0.156108 0.168878 0.180933 0.185576 0.207326 0.210470 0.215723 0.224172 0.241750 0.244690 0.247212 0.256281 0.266642 0.268836 0.274912 0.282522 0.291133 0.298054 0.310204 0.312053 0.322380 0.329745 0.334062 0.341906 0.343750 0.347495 0.351970 0.357862 0.365627 0.372267 0.375898 0.381532 0.385834 0.393131 0.396463 0.403499 0.410249 0.417089 0.445356 0.446042 0.457921 0.472386 0.481667 0.483123 0.502710 0.514400 0.530076 0.533673 0.552235 0.567911 0.575521 0.584940 0.597479 0.604451 0.614836 0.618541 0.628204 0.629449 0.640929 0.641903 0.660354 0.665329 0.685059 0.704873 0.710938 0.740733 0.769943 0.792708 0.826958 0.837619 0.859815 0.878653 0.883001 0.891538 0.913757 0.926222 0.950267 0.979799 0.993562 1.035138 1.040762 1.056186 1.070134 1.110667 1.120054 1.149706 1.171579 1.182361 1.232652 1.258543 1.273991 1.337653 1.346814 1.366193 1.403141 1.466754 5.850223 5.861110 5.879685 5.888547 5.894536 5.899602 8.764808 8.838129 22.228107 22.381426 22.450007 22.481620 22.523554 22.559669 22.579870 22.613848 22.627518 22.647078 22.670325 22.700637 22.736198 22.750130 31.475728 31.500728 217.660696 217.749032 137.016869 137.016856 22.047663 22.046388 15.955985 15.955804 15.954504 15.946476 15.954976 15.953385 15.953970 15.954076 15.955700 15.953765 15.953453 15.954325 15.952865 15.954830 21.398170 21.398178 20.478897 20.478859 20.497747 20.497816 20.497711 20.497899 1.822334 2.168709 1.802123 2.553500 1.798144 2.112035 1.866552 1.891667 1.819559 2.040969 1.586099 1.511285 1.644213 1.779420 1.706232 1.270588 1.171755 1.344272 1.405567 1.543351 1.696449 1.693648 1.369993 1.623563 1.151148 1.259327 1.097702 1.342879 1.592344 1.238292 1.763807 1.444236 1.745593 1.954960 1.444434 1.590556 2.317489 1.563987 2.421862 1.445661 1.650877 1.786817 1.386488 1.845945 1.461156 1.609764 1.581334 1.547509 2.728656 1.665475 1.856824 2.723956 1.868337 1.764096 1.548387 1.272401 1.470227 1.714363 1.398765 1.341503 1.480392 1.348385 1.277356 1.393537 1.507866 1.476273 1.616441 1.690807 1.149234 1.232146 1.438738 1.283598 1.351856 1.347357 1.229463 1.294880 1.326634 1.298996 1.491986 1.356470 1.815425 1.574548 1.408639 1.392101 1.571546 1.877305 1.803818 1.510569 1.661593 1.846404 2.133964 1.604322 2.131613 1.797984 1.881759 2.373430 2.314469 2.004036 1.823265 1.693969 2.044345 1.703417 1.957590 1.625347 2.328526 2.066126 2.260744 2.057208 2.535070 1.868749 2.524246 2.250156 2.714455 2.069105 2.949912 2.247525 2.133612 2.521209 2.664361 2.175576 2.052683 2.621382 2.531028 2.529742 2.655394 3.126933 3.202983 2.546370 2.399619 2.120703 2.589325 3.238602 3.254638 3.141461 2.459061 2.777926 2.793186 2.791282 2.637823 2.961349 2.952681 3.015012 3.089072 3.287066 3.151716 3.211511 3.133594 3.229475 2.709366 3.416499 3.172866 2.776414 2.870173 2.770917 2.872085 3.104337 3.558227 2.865766 3.248152 3.619720 16.518480 16.516907 16.535108 16.562375 16.566615 16.524029 34.840372 34.893724 57.411473 57.404894 57.409304 57.404234 57.409133 57.403335 57.408446 57.402055 57.402894 57.392639 57.399479 57.389210 57.392458 57.381902 80.059146 80.068693 561.889785 561.986269 1.560987194592D+03 PT4487.500S 2017-04-14T07:40:38.000+02:00 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 Cl Cl N N C C C C C C C C C C C C C C H H H H H H H H 0.010373 0.008779 0.020886 0.030879 0.435712 -0.378091 0.301528 0.230265 -0.388560 -0.387651 -0.111956 -0.112042 -0.319064 -0.198888 -0.481464 -0.179791 -0.342376 -0.267872 0.274022 0.268140 0.270737 0.265268 0.277944 0.272258 0.245793 0.255169 0.00000 -9.99691 -9.98283 -9.97396 -9.96730 -9.96221 -9.96113 -9.95995 -9.95710 -9.95387 -9.94998 -9.94602 -9.94535 -9.93865 -9.20444 -9.20084 -7.03040 -7.02683 -7.01639 -7.01599 -7.01281 -7.01233 -0.88762 -0.86420 -0.84906 -0.81077 -0.80136 -0.77633 -0.74596 -0.72400 -0.69798 -0.69343 -0.64177 -0.60048 -0.58854 -0.57095 -0.56257 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97482 1.01000 1.09142 0.93067 1.79909 1.79906 1.78917 0.22742 0.22793 0.22838 0.87872 0.87279 0.75043 0.87734 0.90420 0.70261 0.74384 1.22401 0.97476 1.01011 1.09092 0.92937 1.79675 1.79997 1.79064 0.22764 0.22787 0.22827 0.84843 0.88424 0.76905 0.83707 0.92159 0.73041 1.15981 0.83029 0.89449 0.74671 0.93496 0.81431 1.16054 -0.09162 0.27181 0.27146 1.16045 0.82958 0.95270 0.78179 0.81866 0.84896 1.03182 0.21142 0.21720 0.16005 1.17437 0.81392 0.75749 0.41281 0.90493 0.80470 0.89051 -0.13387 0.10150 -0.24025 1.17439 0.81381 0.75217 0.62828 0.91282 0.77518 0.91010 0.00667 0.21982 0.18317 1.17436 0.81386 0.75414 0.44865 0.89243 0.78432 0.92503 -0.15172 0.23110 -0.19052 1.17430 0.81389 0.74968 0.43546 0.92952 0.83191 0.85939 -0.12695 0.16341 -0.10338 1.17436 0.81397 0.75067 0.55379 0.90733 0.80438 0.90872 0.04318 0.22683 0.20197 1.17433 0.81390 0.75000 0.57212 0.91055 0.80143 0.91501 -0.03013 0.20040 0.16323 1.17449 0.81390 0.74688 0.67935 0.92250 0.81194 0.80136 -0.04140 0.19585 0.01920 1.17449 0.81394 0.74619 0.67915 0.90053 0.82305 0.81542 -0.03650 0.18939 0.00116 1.17440 0.81400 0.75716 0.55400 0.91703 0.73676 0.95121 -0.00735 0.21163 0.17749 1.17436 0.81402 0.75284 0.54314 0.95896 0.79795 0.86371 0.17162 0.16089 0.00601 1.17440 0.81401 0.76096 0.55316 0.89268 0.76156 0.93305 0.18064 0.21527 0.18728 1.17440 0.81411 0.75730 0.51597 0.92933 0.75420 0.92948 0.06052 0.23737 0.00849 1.17444 0.81418 0.77026 0.50718 0.92899 0.74719 0.89893 0.14228 0.21421 0.14413 1.17459 0.81347 0.78399 0.38698 0.78222 0.81358 0.93252 0.27352 0.20463 0.14642 0.51471 0.25136 0.51065 0.22811 0.50770 0.21128 0.51223 0.22480 0.50600 0.20536 0.51724 0.23216 0.51250 0.24876 0.51524 0.23370 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 Cl Cl N N C C C C C C C C C C C C C C H H H H H H H H -0.031889 -0.034936 0.007249 -0.012639 0.513892 -0.376416 0.318356 0.272771 -0.385198 -0.270842 -0.124067 -0.106814 -0.286319 -0.243497 -0.473003 -0.181168 -0.341780 -0.311905 0.233930 0.261245 0.281024 0.262967 0.288640 0.250604 0.238742 0.251052 0.00000 -4.91804427e-01 -5.54847585e-01 3.86078371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2500 -1.4103 0.9813 2.1247 -108.7585 -122.2009 -130.5112 2.8522 8.5710 4.1530 11.7317 -1.7107 -10.0210 2.8522 8.5710 4.1530 -256.7679 1.6988 -19.1780 -60.8131 -10.2633 -64.9557 -52.8311 -13.2728 -6.9575 -1.8055 -7686.2491 -476.5359 -2066.4252 16.6343 104.9870 -105.3392 359.6975 0.2665 389.8578 -1555.4766 -1883.7514 -415.2005 151.7216 -24.8391 -24.3224 0 -1566.8331489 5.968E-9 1.211E-5 8.72224,-1.2718442,-7.4503958,2.120553,6.3723313,3.0876228 C01 [X(C14H8Cl2N2)] -0.4918044 -0.5548476 0.3860784 @ -0.000002553 -0.000008381 0.000010178 -0.000003128 0.000000393 -0.000003364 0.000030836 -0.000001216 -0.000020471 -0.000001661 -0.000000680 -0.000004918 -0.000006058 0.000006582 0.000002530 -0.000008689 -0.000015985 0.000011900 -0.000007526 -0.000004550 -0.000037437 0.000025270 0.000005374 -0.000008581 0.000009374 -0.000008024 -0.000004265 0.000016103 0.000006998 -0.000001969 -0.000012912 0.000006641 -0.000017709 0.000000777 0.000004176 -0.000000725 0.000014650 0.000004568 0.000013080 0.000008939 -0.000008265 0.000013389 -0.000041884 -0.000012529 0.000043637 -0.000005427 -0.000008292 0.000005860 -0.000005752 0.000027549 0.000002280 -0.000001422 0.000003105 0.000011112 -0.000002174 0.000006887 -0.000003455 -0.000002883 -0.000000778 -0.000000887 -0.000002507 -0.000008625 -0.000002042 -0.000000106 0.000000470 -0.000000666 -0.000000708 -0.000001421 -0.000002646 -0.000001263 0.000012316 -0.000002514 -0.000001272 0.000002435 -0.000000502 0.000001979 -0.000008750 -0.000001815 267.06919999999985 AuxInfo=1/0/N:16,13,17,6,9,10,14,18,15,5,7,8,12,11,2,1,4,3/E:(5,6)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:26ClClN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s5;;s6s7;s5;s5;s1s10;s2s9;s7;s11s12;s3s7;s13;s3s16;s4s8;s6;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000005061 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H8Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.06919999999985 0 1 AuxInfo=1/0/N:16,13,17,6,9,10,14,18,15,5,7,8,12,11,2,1,4,3/E:(5,6)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:26ClClN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s5;;s6s7;s5;s5;s1s10;s2s9;s7;s11s12;s3s7;s13;s3s16;s4s8;s6;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11047.inp" -scrdir="/scratch/" chk=000005061-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 000005061 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000023 0.046845 0.013194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.309487e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.6504587398 212 488 212 70 70 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 0 267.06919999999985 AuxInfo=1/0/N:16,13,17,6,9,10,14,18,15,5,7,8,12,11,2,1,4,3/E:(5,6)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:26ClClN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s5;;s6s7;s5;s5;s1s10;s2s9;s7;s11s12;s3s7;s13;s3s16;s4s8;s6;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548383 0.000000 9.556068 8.887741 0.000000 5.103633 8.008550 5.904567 0.000000 4.113034 4.122538 5.809693 3.981501 0.000000 5.350668 5.233179 4.367228 3.597650 1.467286 0.000000 7.316722 7.678241 2.461203 3.514509 3.937086 2.517774 0.000000 5.831776 6.586901 3.817217 2.637121 2.599401 1.383331 1.491432 0.000000 4.614114 2.784651 6.429998 5.407962 1.428931 2.458702 4.944588 3.802623 0.000000 2.781404 4.633370 6.837409 3.517878 1.427967 2.569971 4.692374 3.209299 2.457277 0.000000 1.817563 4.082196 8.153755 4.707943 2.441139 3.823615 6.077334 4.602018 2.796570 1.403252 0.000000 4.075321 1.818257 7.826355 6.221880 2.452206 3.758242 6.273930 5.029712 1.402840 2.815115 2.402782 0.000000 8.087922 8.968263 2.836688 3.569967 5.110041 3.775112 1.422089 2.540059 6.216274 5.651873 7.050311 7.503774 0.000000 2.776097 2.783204 8.629495 5.970004 2.868910 4.332892 6.793767 5.395371 2.461805 2.473908 1.410937 1.408463 7.904303 0.000000 8.210105 7.707075 1.360266 4.855927 4.463431 3.024148 1.426129 2.548497 5.153768 5.483964 6.795481 6.541965 2.427863 7.291508 0.000000 9.485478 10.035606 2.441370 4.913841 6.347778 4.937457 2.446619 3.823189 7.339147 7.002669 8.400956 8.680138 1.409358 9.188627 2.764393 0.000000 10.108249 9.955739 1.367342 5.908172 6.600470 5.134771 2.794220 4.285034 7.387436 7.473804 8.846382 8.778110 2.431099 9.467181 2.333890 1.413412 0.000000 5.251179 7.250584 4.911865 1.197413 3.133673 2.476646 2.475788 1.440686 4.534952 3.080925 4.435927 5.527796 2.889174 5.529175 3.769884 4.285979 5.094103 0.000000 6.246395 5.122469 3.898861 4.598424 2.153899 1.098086 2.658228 2.099208 2.549187 3.487227 4.593174 3.951199 4.012710 4.824848 2.646770 4.946560 4.858206 3.428949 0.000000 5.708499 2.904128 5.995793 6.035901 2.192876 2.651314 4.897257 4.026806 1.094519 3.453976 3.890999 2.167341 6.227054 3.445359 4.826585 7.198564 7.056204 5.031241 2.262318 0.000000 2.887837 5.723687 6.776590 2.556712 2.203964 2.855710 4.461835 2.997383 3.459808 1.090873 2.158712 3.905470 5.210616 3.447174 5.461677 6.602970 7.243556 2.398546 3.918154 4.377328 0.000000 7.734124 9.243182 3.932145 2.921081 5.248519 4.093218 2.188314 2.767556 6.481029 5.532706 6.901707 7.669570 1.095484 7.891370 3.432142 2.177740 3.429622 2.567134 4.562649 6.653831 4.926575 0.000000 2.915025 2.929417 9.711412 6.889559 3.961296 5.425057 7.883507 6.476081 3.454133 3.462409 2.189554 2.188517 8.979807 1.092396 8.376169 10.273897 10.559196 6.540369 5.892056 4.348566 4.343029 8.932962 0.000000 7.969437 6.930283 2.078345 5.288769 4.072656 2.776001 2.199262 2.791604 4.531899 5.232177 6.438926 5.901590 3.435201 6.766535 1.096596 3.858633 3.302797 4.139759 2.153194 4.090185 5.399042 4.361715 7.826113 0.000000 10.186463 11.030804 3.420989 5.380953 7.273517 5.904072 3.445967 4.718457 8.319076 7.822325 9.217585 9.636031 2.182703 10.076208 3.857799 1.094045 2.180001 4.953036 5.980122 8.220194 7.328389 2.522337 11.151411 4.951143 0.000000 11.203054 10.890753 2.092453 6.944265 7.659205 6.192200 3.888726 5.378909 8.387103 8.562213 9.929875 9.785305 3.435479 10.520470 3.306665 2.192211 1.095290 6.171597 5.841641 7.987057 8.338235 4.353027 11.611238 4.165306 2.533492 0.000000 C14H8Cl2N2 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 0 267.06919999999985 AuxInfo=1/0/N:16,13,17,6,9,10,14,18,15,5,7,8,12,11,2,1,4,3/E:(5,6)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:26ClClN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s5;;s6s7;s5;s5;s1s10;s2s9;s7;s11s12;s3s7;s13;s3s16;s4s8;s6;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5573073 0.1546423 0.1220988 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= 8778 NPrTT= 44356 LenC2= 7340 LenP2D= 23700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.37D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1566.63210733022 -1566.64523018423 -0.013122854018 -1566.72433655788 -0.079106373650 -1566.47701236560 0.247324192282 -1566.80841698158 -0.331404615978 -1566.83074714227 -0.022330160687 -1566.83251292492 -0.001765782652 -1566.83290381318 -0.000390888262 -1566.83293435207 -0.000030538889 -1566.83293676699 -0.000002414925 -1566.83313064130 -0.000193874308 -1566.83313072290 -0.000000081599 -1566.83313060997 0.000000112935 -1566.83313091146 -0.000000301493 -1566.83313096245 -0.000000050994 -1566.83313096541 -0.000000002959 -1566.83313096576 -0.000000000345 -1566.83313096578 -0.000000000028 -1566.83313096578 0.000000000008 -1566.83313097 19 1.560987132029e+03 -6.263082745380e+03 1.847612023645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734043. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.23D-14 1.23D-09 XBig12= 1.15D+03 2.65D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.23D-14 1.23D-09 XBig12= 2.55D+02 4.95D+00. 78 vectors produced by pass 2 Test12= 1.23D-14 1.23D-09 XBig12= 2.46D+00 2.20D-01. 78 vectors produced by pass 3 Test12= 1.23D-14 1.23D-09 XBig12= 3.03D-03 5.04D-03. 73 vectors produced by pass 4 Test12= 1.23D-14 1.23D-09 XBig12= 7.10D-07 7.40D-05. 19 vectors produced by pass 5 Test12= 1.23D-14 1.23D-09 XBig12= 7.94D-11 8.11D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.23D-09 XBig12= 1.14D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 407 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.147 -7.774 210.127 4.145 -7.089 73.652 639.565 -43.686 480.449 9.383 -25.175 116.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1553.400S 2017-04-14T07:47:19.000+02:00 -100.72547 -100.72189 -14.04125 -14.02126 -9.99808 -9.99691 -9.98283 -9.97396 -9.96730 -9.96222 -9.96114 -9.95995 -9.95710 -9.95387 -9.94997 -9.94602 -9.94535 -9.93865 -9.20444 -9.20085 -7.03040 -7.02684 -7.01638 -7.01598 -7.01282 -7.01233 -0.88762 -0.86420 -0.84906 -0.81076 -0.80137 -0.77633 -0.74596 -0.72400 -0.69798 -0.69343 -0.64177 -0.60048 -0.58855 -0.57095 -0.56257 -0.50757 -0.49798 -0.47794 -0.46964 -0.45444 -0.43986 -0.42310 -0.41977 -0.41318 -0.39672 -0.39390 -0.38491 -0.37887 -0.36678 -0.36082 -0.35641 -0.35019 -0.33265 -0.32592 -0.31948 -0.31535 -0.29237 -0.29125 -0.28492 -0.27603 -0.26554 -0.24445 -0.23156 -0.22126 -0.13441 -0.08286 -0.07507 -0.06744 -0.05255 -0.04789 -0.03901 -0.01259 0.03067 0.06092 0.06966 0.08151 0.08475 0.08977 0.10340 0.11557 0.12598 0.13283 0.13706 0.15007 0.15611 0.16887 0.18093 0.18558 0.20733 0.21046 0.21573 0.22416 0.24175 0.24469 0.24721 0.25628 0.26664 0.26882 0.27492 0.28252 0.29114 0.29805 0.31022 0.31205 0.32237 0.32976 0.33405 0.34192 0.34374 0.34748 0.35197 0.35786 0.36563 0.37226 0.37589 0.38154 0.38583 0.39312 0.39644 0.40349 0.41024 0.41707 0.44535 0.44605 0.45792 0.47239 0.48164 0.48313 0.50272 0.51442 0.53008 0.53365 0.55224 0.56790 0.57551 0.58493 0.59746 0.60445 0.61484 0.61855 0.62819 0.62945 0.64092 0.64191 0.66035 0.66533 0.68507 0.70488 0.71094 0.74074 0.76993 0.79271 0.82695 0.83763 0.85984 0.87864 0.88299 0.89154 0.91375 0.92622 0.95025 0.97979 0.99353 1.03513 1.04075 1.05616 1.07011 1.11066 1.12006 1.14970 1.17159 1.18235 1.23267 1.25855 1.27400 1.33766 1.34683 1.36618 1.40314 1.46674 5.85021 5.86111 5.87968 5.88855 5.89452 5.89961 8.76480 8.83811 22.22811 22.38143 22.45000 22.48162 22.52355 22.55967 22.57987 22.61385 22.62752 22.64708 22.67033 22.70064 22.73619 22.75013 31.47572 31.50072 217.66070 217.74903 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 Cl Cl N N C C C C C C C C C C C C C C H H H H H H H H -0.031912 -0.034944 0.007294 -0.012611 0.513917 -0.376402 0.318414 0.272708 -0.385249 -0.270897 -0.124051 -0.106746 -0.286230 -0.243499 -0.473052 -0.181156 -0.341838 -0.311976 0.233952 0.261276 0.281028 0.262908 0.288651 0.250608 0.238739 0.251069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N N C C C C C C C C C C C C C C -0.031912 -0.034944 0.007294 -0.012611 0.513917 -0.142450 0.318414 0.272708 -0.123973 0.010131 -0.124051 -0.106746 -0.023322 0.045151 -0.222444 0.057582 -0.090769 -0.311976 0.00000 -5.01035487e-01 -5.67364369e-01 -3.54976118e-01 3.47146576e+02 -7.77358700e+00 2.10126582e+02 4.14485237e+00 -7.08860534e+00 7.36520542e+01 -4.2756 -0.0026 -0.0021 -0.0011 1.1010 3.4625 20.5229 39.2922 52.9680 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 20.4881 39.2684 52.9668 64.5629 121.3865 137.5821 144.8597 165.0441 178.6434 201.6540 245.0702 268.3527 318.2384 346.3446 376.7515 392.4479 409.9036 419.5133 464.5732 480.2478 513.1757 563.5875 591.7079 615.9564 663.0087 678.8194 699.7205 715.8563 744.8021 785.3439 820.2185 863.7658 871.9326 891.0490 894.5271 916.3387 936.9008 946.2928 977.0345 982.4486 992.4170 1010.8097 1043.3846 1102.0120 1116.7330 1124.9957 1203.7776 1221.6926 1266.8389 1274.1398 1308.2857 1338.6906 1352.0539 1385.1080 1408.8733 1422.8362 1439.1608 1461.3634 1543.8121 1551.5370 1576.0501 1590.5036 1603.7694 2156.6216 3118.2324 3125.9445 3139.3253 3146.3970 3157.9358 3172.6813 3187.1105 3199.2824 9.7171 5.2586 7.0009 8.5582 8.8400 9.1458 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