Gaussian 09 GINC-KIMIK2020 CBGUSER 000170717 EM64L-G09RevD.01 6-Sep-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 170.10119999999995 0 1 AuxInfo=1/0/N:11,12,9,10,5,7,6,8,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:24OOO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;;s5;s5;s1s6;s6;s8;s9;s10s11;s2s3s7;s5;s5;s7;s7;s9;s10;s11;s12;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30912.inp" -scrdir="/scratch/" chk=000170717.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 000170717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 4 8 13 22 13 23 24 6 7 14 15 8 9 13 16 17 10 11 18 12 19 12 20 21 1.4599 1.3625 1.3557 0.981 1.2244 1.019 1.019 1.4931 1.5326 1.098 1.099 1.3949 1.3949 1.5096 1.0959 1.0957 1.395 1.395 1.0869 1.3948 1.0869 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 1 1 23 6 6 6 7 7 14 5 5 8 5 5 5 13 13 16 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 22 23 24 24 7 14 15 14 15 15 8 9 9 13 16 17 16 17 17 6 10 10 11 18 18 12 19 19 12 20 20 11 21 21 3 7 7 109.7134 111.9253 100.4365 100.4045 106.5352 113.6699 110.104 109.052 109.9115 109.3947 104.2822 120.7325 119.2694 119.9981 111.6806 110.1104 110.0374 108.0724 108.2108 108.6456 120.7701 119.2353 119.9946 120.0033 120.7808 119.2158 120.0067 121.0041 118.9842 119.9998 120.0103 119.9899 119.9976 120.0143 119.9879 123.2848 112.8979 123.8033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 22 22 1 7 7 14 14 15 15 6 6 6 14 14 14 15 15 15 5 5 9 9 5 5 8 8 5 5 16 16 17 17 1 1 6 6 6 6 18 18 8 8 19 19 9 9 20 20 1 1 1 1 2 2 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 8 8 13 13 23 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 23 24 6 10 3 7 24 8 9 8 9 8 9 13 16 17 13 16 17 13 16 17 1 10 1 10 11 18 11 18 2 3 2 3 2 3 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 126.1888 -124.6607 120.0095 -60.0101 0.4911 179.1761 104.2551 -90.0069 89.9997 33.8019 -146.1914 147.6514 -32.342 -178.4991 -58.4279 61.3044 57.5876 177.6588 -62.6089 -56.3468 63.7244 -176.5433 -0.0162 -179.9965 179.9771 -0.0032 179.9973 -0.1453 0.0039 179.8613 -178.1187 0.5583 60.6204 -120.7026 -56.8567 121.8203 -179.9728 -0.7953 0.0077 179.1853 -0.0091 -179.9885 -179.8688 0.1518 -0.013 179.8215 -179.2071 0.6274 0.0137 -179.8208 179.9931 0.1586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4684 LenP2D= 16150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.40D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00323 0.00334 0.00435 0.00919 0.01609 0.02097 0.02148 0.02156 0.02158 0.02162 0.02209 0.02256 0.02271 0.02934 0.03652 0.04292 0.04760 0.05192 0.05456 0.06293 0.09293 0.09499 0.12639 0.12858 0.13277 0.14937 0.15929 0.16003 0.16006 0.16012 0.17717 0.20904 0.21448 0.21989 0.22256 0.22812 0.24444 0.24820 0.25052 0.26423 0.29311 0.31214 0.33542 0.33699 0.33848 0.34039 0.34134 0.34527 0.35154 0.35271 0.35357 0.36067 0.39030 0.40558 0.42810 0.42945 0.44658 0.44744 0.46150 0.46558 0.47641 0.49085 0.51147 0.54773 0.87440 RFO step: Lambda=-8.73790189D-09. 1 2 0.00045800 0.00000011 0.00000009 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.82287 2.69926 2.65900 1.88220 2.36370 1.95720 1.95616 2.87209 2.92472 2.08871 2.08700 2.69066 2.67420 2.86061 2.09096 2.08960 2.66152 2.67329 2.07298 2.67119 2.06432 2.66911 2.06941 2.07069 1.96519 1.90085 1.80549 1.80321 1.91176 1.95630 1.92881 1.91540 1.89043 1.90610 1.86429 2.11868 2.12076 2.04374 1.96541 1.94046 1.92453 1.88939 1.88835 1.85131 1.99252 2.15606 2.13461 2.12560 2.06602 2.09154 2.07731 2.07308 2.13277 2.08529 2.09615 2.10173 2.09981 2.08397 2.09941 2.12175 1.93714 2.22429 2.09048 -2.19955 -3.06315 0.08010 0.00146 -3.14059 1.91359 -1.25436 1.88318 0.85615 -2.28949 2.90772 -0.23793 -3.12177 -0.99796 1.05036 1.02887 -3.13050 -1.08218 -0.99534 1.12848 -3.10638 0.00173 -3.14149 -3.13598 0.00398 -3.13799 0.01134 -0.00028 -3.13414 3.11216 -0.02993 0.95961 -2.18247 -1.03942 2.10168 3.13488 -0.01261 -0.00493 3.13077 -0.00236 -3.13812 3.13139 -0.00438 0.00212 -3.14147 -3.13337 0.00622 0.00142 -3.13816 3.13716 -0.00241 0.00004 0.00000 -0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00003 -0.00011 0.00000 0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00009 -0.00003 -0.00008 0.00002 0.00003 -0.00001 -0.00002 0.00007 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00010 -0.00008 -0.00070 -0.00077 0.00018 0.00024 -0.00006 0.00000 -0.00012 -0.00029 -0.00040 -0.00035 -0.00046 -0.00024 -0.00035 0.00014 0.00020 0.00015 0.00017 0.00023 0.00018 0.00010 0.00017 0.00011 -0.00009 -0.00014 0.00002 -0.00004 0.00010 0.00012 0.00000 0.00002 -0.00028 -0.00021 -0.00033 -0.00026 -0.00029 -0.00023 -0.00003 0.00003 0.00003 0.00009 0.00004 0.00006 0.00002 0.00005 0.00001 -0.00001 -0.00005 -0.00007 -0.00004 -0.00002 -0.00007 -0.00005 0.00006 0.00000 -0.00005 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00010 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00024 0.00017 0.00007 0.00012 0.00000 -0.00001 -0.00012 -0.00010 -0.00012 -0.00010 -0.00012 -0.00015 -0.00017 -0.00005 -0.00005 -0.00006 -0.00004 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 0.00006 0.00001 0.00008 0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00005 -0.00002 -0.00004 -0.00004 -0.00006 -0.00006 -0.00012 0.00000 -0.00006 -0.00010 -0.00004 -0.00006 0.00000 -0.00008 0.00000 -0.00001 0.00007 0.00013 0.00005 0.00007 -0.00001 0.00015 -0.00003 -0.00016 -0.00001 0.00006 0.00003 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00019 -0.00007 -0.00008 0.00001 0.00004 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00005 0.00001 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00009 -0.00011 -0.00046 -0.00060 0.00025 0.00036 -0.00006 -0.00001 -0.00025 -0.00039 -0.00052 -0.00045 -0.00058 -0.00039 -0.00052 0.00008 0.00015 0.00009 0.00013 0.00020 0.00013 0.00009 0.00016 0.00010 -0.00003 -0.00013 0.00010 -0.00001 0.00015 0.00012 0.00002 -0.00001 -0.00031 -0.00026 -0.00034 -0.00030 -0.00033 -0.00028 -0.00008 -0.00009 0.00003 0.00003 -0.00006 0.00002 -0.00003 0.00005 -0.00007 -0.00001 -0.00006 -0.00001 0.00009 0.00003 0.00000 -0.00006 2.82301 2.69923 2.65883 1.88219 2.36376 1.95723 1.95617 2.87208 2.92475 2.08869 2.08699 2.69066 2.67420 2.86059 2.09096 2.08962 2.66154 2.67327 2.07298 2.67117 2.06432 2.66911 2.06940 2.07069 1.96519 1.90087 1.80547 1.80302 1.91170 1.95622 1.92883 1.91544 1.89042 1.90612 1.86432 2.11866 2.12076 2.04376 1.96542 1.94046 1.92450 1.88944 1.88836 1.85127 1.99251 2.15608 2.13459 2.12559 2.06601 2.09156 2.07731 2.07306 2.13280 2.08529 2.09617 2.10171 2.09982 2.08397 2.09939 2.12176 1.93724 2.22419 2.09002 -2.20015 -3.06290 0.08046 0.00140 -3.14061 1.91335 -1.25475 1.88266 0.85570 -2.29008 2.90733 -0.23844 -3.12169 -0.99780 1.05045 1.02900 -3.13030 -1.08204 -0.99525 1.12864 -3.10629 0.00171 3.14156 -3.13588 0.00398 -3.13784 0.01146 -0.00026 -3.13414 3.11185 -0.03019 0.95927 -2.18277 -1.03975 2.10140 3.13479 -0.01270 -0.00490 3.13080 -0.00242 -3.13810 3.13136 -0.00432 0.00205 -3.14148 -3.13344 0.00622 0.00151 -3.13813 3.13716 -0.00247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.001872 0.000458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.335365e-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 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 4 8 13 22 13 23 24 6 7 14 15 8 9 13 16 17 10 11 18 12 19 12 20 21 1.4938 1.4284 1.4071 0.996 1.2508 1.0357 1.0352 1.5198 1.5477 1.1053 1.1044 1.4238 1.4151 1.5138 1.1065 1.1058 1.4084 1.4146 1.097 1.4135 1.0924 1.4124 1.0951 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 13 1 1 23 6 6 6 7 7 14 5 5 8 5 5 5 13 13 16 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 22 23 24 24 7 14 15 14 15 15 8 9 9 13 16 17 16 17 17 6 10 10 11 18 18 12 19 19 12 20 20 11 21 21 3 7 7 112.5971 108.9105 103.4472 103.3162 109.5359 112.0877 110.5129 109.7442 108.3135 109.2115 106.8158 121.3914 121.5105 117.0977 112.6097 111.1804 110.2675 108.2542 108.1947 106.072 114.1628 123.533 122.3041 121.7881 118.3742 119.8363 119.0211 118.779 122.199 119.4783 120.1004 120.4204 120.3101 119.4025 120.2872 121.5671 110.9902 127.4427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 4 4 22 22 1 7 7 14 14 15 15 6 6 6 14 14 14 15 15 15 5 5 9 9 5 5 8 8 5 5 16 16 17 17 1 1 6 6 6 6 18 18 8 8 19 19 9 9 20 1 1 1 1 2 2 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 8 8 13 13 23 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 23 24 6 10 3 7 24 8 9 8 9 8 9 13 16 17 13 16 17 13 16 17 1 10 1 10 11 18 11 18 2 3 2 3 2 3 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 119.7755 -126.0249 -175.5055 4.5893 0.0836 -179.9427 109.6408 -71.8694 107.8984 49.0539 -131.1783 166.6 -13.6322 -178.8645 -57.1786 60.1814 58.95 -179.3642 -62.0041 -57.0286 64.6573 -177.9827 0.0992 180.0057 -179.6784 0.2281 -179.7933 0.6499 -0.016 -179.5728 178.3136 -1.7147 54.9818 -125.0464 -59.5543 120.4174 179.6151 -0.7224 -0.2825 179.3799 -0.1351 -179.8011 179.4153 -0.2507 0.1215 -179.9931 -179.5289 0.3565 0.0814 -179.803 179.7463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 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AuxInfo=1/0/N:11,12,9,10,5,7,6,8,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:24OOO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;;s5;s5;s1s6;s6;s8;s9;s10s11;s2s3s7;s5;s5;s7;s7;s9;s10;s11;s12;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.086609 0.000000 4.898199 2.321018 0.000000 1.493797 6.261431 6.243591 0.000000 2.800189 3.787641 2.902342 4.290985 0.000000 2.394284 4.951680 4.409419 3.720890 1.519846 0.000000 3.128251 2.407766 2.481603 4.525169 1.547695 2.544467 0.000000 1.428389 5.540483 5.260232 2.431355 2.567418 1.423837 3.245679 0.000000 3.688922 5.873415 5.313214 4.852190 2.561395 1.415127 3.556612 2.421882 0.000000 2.499321 6.808449 6.643948 2.789829 3.872889 2.480792 4.534477 1.408418 2.821973 0.000000 4.235412 7.086164 6.689159 5.059995 3.869248 2.472430 4.764511 2.809654 1.414642 2.451171 0.000000 3.768539 7.488049 7.254523 4.202807 4.375111 2.855277 5.157698 2.431739 2.441858 1.413531 1.412432 0.000000 4.287641 1.407080 1.250817 5.619924 2.547211 3.894569 1.513770 4.639629 4.850601 5.984715 6.153116 6.628579 0.000000 2.635300 4.077190 2.819940 4.034387 1.105300 2.170011 2.166123 2.813538 3.343250 4.169398 4.549678 4.872783 2.770670 0.000000 3.871254 4.065299 2.823701 5.351617 1.104390 2.159556 2.177137 3.457858 2.651207 4.632550 4.059933 4.863617 2.769401 1.774160 0.000000 3.775425 2.614583 3.187102 5.112455 2.203897 2.796058 1.106490 3.591119 3.448008 4.681472 4.569804 5.084468 2.136616 3.097854 2.563430 0.000000 2.512147 2.648560 3.163528 3.734508 2.191747 2.804942 1.105770 2.989688 4.002802 4.240145 5.014050 5.104811 2.135312 2.518864 3.096606 1.767626 0.000000 4.555893 5.848810 5.130946 5.827095 2.750757 2.163649 3.725739 3.415740 1.096971 3.918915 2.179149 3.436388 4.801324 3.610172 2.387833 3.509438 4.424067 0.000000 2.733396 7.405468 7.359804 2.400692 4.725549 3.454536 5.258675 2.158327 3.913805 1.092393 3.454169 2.199320 6.670640 4.876934 5.578616 5.467367 4.770041 5.010663 0.000000 5.330066 7.877344 7.457213 6.129486 4.741055 3.458897 5.629187 3.904718 2.180428 3.445233 1.095082 2.181860 6.960941 5.469712 4.740766 5.314751 5.976088 2.509619 4.367080 0.000000 4.664387 8.515380 8.348240 4.839418 5.470854 3.951027 6.217445 3.423652 3.438658 2.172463 2.181001 1.095761 7.701292 5.947079 5.939831 6.092079 6.112383 4.346928 2.533767 2.519550 0.000000 5.906486 0.996015 2.387872 7.063253 4.510138 5.791391 3.272809 6.423199 6.702868 7.727898 7.966268 8.412938 1.969855 4.674541 4.660157 3.532975 3.557576 6.595070 8.323010 8.737016 9.455178 0.000000 2.005913 6.649092 6.366581 1.035707 4.613170 4.215128 4.993305 3.047537 5.388856 3.480732 5.665132 4.854272 5.920111 4.113311 5.631296 5.730984 4.261526 6.315459 3.096619 6.728142 5.483710 7.361530 0.000000 2.003818 5.993944 6.314035 1.035157 4.685974 4.282975 4.576256 3.085387 5.462985 3.499929 5.726395 4.891722 5.575705 4.482745 5.785468 5.119873 3.617064 6.401596 3.080509 6.794057 5.510080 6.785904 1.691528 0.000000 1.2721175 0.4273088 0.3481916 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4669 LenP2D= 16000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.860896321868 -628.857180121409 0.003716200459 -629.037367188371 -0.180187066963 -628.870066531396 0.167300656975 -629.104311624715 -0.234245093319 -629.126419299599 -0.022107674884 -629.127650994078 -0.001231694479 -629.127736073365 -0.000085079288 -629.127742866832 -0.000006793466 -629.127721141169 0.000021725662 -629.127721117672 0.000000023497 -629.127721437236 -0.000000319565 -629.127721478927 -0.000000041691 -629.127721503384 -0.000000024457 -629.127721504715 -0.000000001331 -629.127721504796 -0.000000000082 -629.127721504816 -0.000000000020 -629.127721505 17 6.271273225416e+02 -3.009632076492e+03 9.843632435885e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.69573207e-02 -5.56499136e-01 6.24819267e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022889607 -0.007541802 -0.029775587 0.007084613 -0.005367194 0.031396080 0.020071804 0.006250415 -0.039964131 -0.003288708 -0.012441737 0.009881206 0.009498584 0.000733328 -0.013630237 0.018407586 0.001231231 -0.003360846 0.000210092 0.000336254 -0.001379215 -0.023683065 0.023923676 0.009148938 -0.006566141 0.007148691 0.001785509 -0.013968902 -0.002120883 0.000880275 -0.003649920 0.013346039 0.003763643 -0.009826974 -0.001838364 0.001899377 -0.030132099 -0.001625911 0.005883789 0.002340316 -0.004886485 -0.000152663 0.002932636 0.004437560 0.000203006 -0.001943493 0.001674433 0.007734475 -0.001619683 -0.003510510 0.007087839 0.005623682 0.003765448 -0.001415723 -0.000343689 -0.006536735 0.000507927 -0.002906973 0.005932671 0.001599538 -0.006381419 0.000073384 0.001385727 0.010922874 0.000233653 -0.004841524 -0.010651471 -0.016340964 0.000975852 0.014980746 -0.006876198 0.010386743 0.039964131 0.011490754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.149974910791 -629.149998108650 -0.000023197859 -629.149998080525 0.000000028125 -629.149998149557 -0.000000069031 -629.149998313107 -0.000000163550 -629.149998315243 -0.000000002137 -629.149998315333 -0.000000000089 -629.149998315359 -0.000000000027 -629.149998315349 0.000000000010 -629.149998315 9 6.261741897902e+02 -2.981526996604e+03 9.709911923028e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820285 -18.807986 -18.766265 -14.050763 -10.036444 -9.958803 -9.913992 -9.913299 -9.903556 -9.903035 -9.902075 -9.898379 -9.898252 -1.013945 -0.990107 -0.934075 -0.795564 -0.756374 -0.726560 -0.676286 -0.657849 -0.607173 -0.549546 -0.539887 -0.513837 -0.474972 -0.473466 -0.448566 -0.438083 -0.423541 -0.411378 -0.405834 -0.382518 -0.369854 -0.362084 -0.354839 -0.354315 -0.332110 -0.326753 -0.314723 -0.298424 -0.297142 -0.282651 -0.274537 -0.233060 -0.223114 -0.218380 -0.194636 -0.049359 -0.033722 -0.024427 -0.013030 0.040538 0.050306 0.095115 0.101080 0.109170 0.114546 0.123064 0.138933 0.147933 0.152025 0.154675 0.159217 0.166395 0.171522 0.190694 0.203744 0.216826 0.231141 0.254965 0.262789 0.271430 0.278146 0.284537 0.290282 0.304343 0.324849 0.335339 0.345983 0.352043 0.361840 0.368420 0.379330 0.390088 0.403468 0.407787 0.409046 0.420701 0.421884 0.436859 0.443744 0.455571 0.489405 0.498602 0.505874 0.517156 0.538156 0.554039 0.566676 0.582194 0.599937 0.617748 0.628139 0.632595 0.646775 0.674123 0.691851 0.718308 0.744291 0.753425 0.769165 0.777683 0.817031 0.850480 0.883949 0.901772 0.905113 0.915848 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19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13252 0.85913 0.96114 0.92724 1.11811 0.90185 1.33790 0.38065 0.18112 0.49423 1.13238 0.85936 0.95524 0.89031 1.01316 1.26086 1.16662 0.22468 0.51183 0.40317 1.13254 0.85916 0.97780 0.85339 1.27085 1.01985 1.08363 0.40612 0.37369 0.25816 1.15978 0.83059 0.88595 0.83362 1.13622 0.79040 0.98638 0.48650 0.16265 0.20332 1.17423 0.81420 0.72089 0.68798 0.85149 0.94770 0.88343 0.07159 0.24155 0.13065 1.17435 0.81397 0.75160 0.39744 0.89506 0.90233 0.79842 -0.10668 -0.16719 0.18543 1.17424 0.81417 0.72810 0.63871 0.83615 0.94545 0.90818 0.06704 0.23642 0.14642 1.17448 0.81378 0.77458 0.37497 0.90715 0.78603 0.83099 -0.00043 -0.00242 0.19232 1.17441 0.81404 0.75302 0.54697 0.91087 0.92033 0.77650 0.10182 0.15942 0.24857 1.17433 0.81408 0.74896 0.54036 0.89157 0.95093 0.79142 0.09525 0.08939 0.24691 1.17439 0.81418 0.75220 0.51979 0.90184 0.92820 0.78258 0.04204 0.10528 0.22929 1.17442 0.81414 0.75454 0.53321 0.92438 0.90704 0.77037 0.14603 -0.04749 0.23800 1.17473 0.81396 0.81305 0.24154 0.90083 0.70115 0.80542 0.11638 0.18383 0.06540 0.50877 0.25148 0.51266 0.26078 0.50568 0.23088 0.50392 0.21359 0.51627 0.24777 0.50723 0.21011 0.51596 0.25877 0.51590 0.25910 0.47377 0.15228 0.49978 0.19309 0.50047 0.19497 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.293897 -0.417626 -0.235194 -0.475421 -0.523700 0.355274 -0.494869 0.148556 -0.405958 -0.343221 -0.249784 -0.214663 0.183712 0.239752 0.226569 0.263441 0.282490 0.235964 0.282662 0.225267 0.224994 0.373952 0.307134 0.304565 0.00000 -1.62952186e-01 -8.08728811e-01 4.85091547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4142 -2.0556 1.2330 2.4325 -73.5026 -60.2474 -81.9001 -1.3186 4.9975 0.8966 -1.6192 11.6359 -10.0167 -1.3186 4.9975 0.8966 25.2497 -43.7824 -16.3039 -11.6377 0.8544 32.6987 -14.2120 -9.7447 -6.3800 0.7564 -2313.8945 -660.1339 -254.9137 -79.1305 144.8022 8.5915 22.1456 24.9592 26.2383 -615.6801 -591.3471 -178.6873 34.8307 16.8553 9.0611 0 -629.1499983 4.181E-9 1.35E-5 -1.2038448,8.6510333,-7.4471885,-0.9803277,3.7155112,0.6666109 C01 [X(C9H11N1O3)] -0.1629522 -0.8087288 0.4850915 @ 0.000024403 0.000029015 0.000000895 -0.000018143 0.000007494 -0.000042567 0.000001589 0.000003757 -0.000023028 -0.000041374 -0.000024739 0.000004527 -0.000006589 0.000004691 -0.000004689 0.000000114 -0.000003865 0.000000889 0.000011952 0.000002900 -0.000005689 -0.000001277 -0.000000876 -0.000006818 0.000001454 0.000003756 -0.000001105 -0.000005786 0.000005640 0.000007224 0.000006080 0.000001993 0.000008226 0.000004190 0.000002166 -0.000004310 0.000017613 -0.000025294 0.000068985 -0.000000700 0.000001113 0.000002506 0.000001020 -0.000003647 -0.000001300 -0.000002645 -0.000003225 0.000000491 -0.000002152 -0.000001946 -0.000000893 0.000002035 -0.000000284 0.000001785 0.000001662 0.000002150 -0.000001071 0.000001379 0.000000380 0.000001939 0.000001571 0.000004496 0.000001290 -0.000004727 -0.000005044 0.000000838 0.000000915 -0.000003318 -0.000005902 0.000007415 0.000002686 -0.000002223 170.10119999999995 AuxInfo=1/0/N:11,12,9,10,5,7,6,8,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:24OOO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;;s5;s5;s1s6;s6;s8;s9;s10s11;s2s3s7;s5;s5;s7;s7;s9;s10;s11;s12;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000170717 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:11,12,9,10,5,7,6,8,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:24OOO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;;s5;s5;s1s6;s6;s8;s9;s10s11;s2s3s7;s5;s5;s7;s7;s9;s10;s11;s12;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31744.inp" -scrdir="/scratch/" chk=000170717-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 000170717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000088 0.000023 0.043586 0.006873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.986680e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.2116348923 152 356 152 48 48 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 24 24 24 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 0 170.10119999999995 AuxInfo=1/0/N:11,12,9,10,5,7,6,8,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:24OOO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;;s5;s5;s1s6;s6;s8;s9;s10s11;s2s3s7;s5;s5;s7;s7;s9;s10;s11;s12;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.086610 0.000000 4.898199 2.321017 0.000000 1.493796 6.261431 6.243590 0.000000 2.800189 3.787641 2.902342 4.290985 0.000000 2.394284 4.951680 4.409419 3.720890 1.519846 0.000000 3.128251 2.407766 2.481602 4.525169 1.547695 2.544467 0.000000 1.428389 5.540484 5.260232 2.431354 2.567418 1.423837 3.245680 0.000000 3.688922 5.873415 5.313214 4.852189 2.561395 1.415127 3.556612 2.421882 0.000000 2.499321 6.808449 6.643947 2.789829 3.872888 2.480791 4.534477 1.408417 2.821972 0.000000 4.235412 7.086164 6.689159 5.059996 3.869248 2.472430 4.764511 2.809655 1.414642 2.451171 0.000000 3.768539 7.488049 7.254523 4.202807 4.375111 2.855277 5.157698 2.431739 2.441858 1.413531 1.412432 0.000000 4.287642 1.407080 1.250817 5.619924 2.547211 3.894569 1.513769 4.639630 4.850601 5.984714 6.153116 6.628579 0.000000 2.635300 4.077190 2.819941 4.034386 1.105300 2.170011 2.166123 2.813538 3.343250 4.169397 4.549678 4.872783 2.770670 0.000000 3.871254 4.065299 2.823701 5.351616 1.104390 2.159555 2.177136 3.457857 2.651207 4.632549 4.059933 4.863617 2.769401 1.774160 0.000000 3.775426 2.614583 3.187102 5.112455 2.203897 2.796058 1.106490 3.591119 3.448008 4.681471 4.569804 5.084468 2.136616 3.097854 2.563429 0.000000 2.512147 2.648561 3.163528 3.734508 2.191747 2.804942 1.105771 2.989689 4.002803 4.240145 5.014051 5.104811 2.135311 2.518864 3.096605 1.767626 0.000000 4.555893 5.848810 5.130946 5.827094 2.750757 2.163649 3.725740 3.415739 1.096971 3.918914 2.179149 3.436387 4.801324 3.610172 2.387833 3.509438 4.424067 0.000000 2.733396 7.405469 7.359804 2.400693 4.725549 3.454536 5.258675 2.158327 3.913805 1.092393 3.454169 2.199320 6.670640 4.876934 5.578616 5.467367 4.770042 5.010662 0.000000 5.330066 7.877344 7.457213 6.129486 4.741055 3.458897 5.629187 3.904718 2.180428 3.445232 1.095082 2.181860 6.960941 5.469712 4.740765 5.314751 5.976089 2.509619 4.367079 0.000000 4.664387 8.515381 8.348240 4.839418 5.470854 3.951027 6.217445 3.423652 3.438657 2.172464 2.181001 1.095761 7.701292 5.947078 5.939830 6.092079 6.112384 4.346927 2.533767 2.519550 0.000000 5.906487 0.996016 2.387872 7.063253 4.510138 5.791391 3.272809 6.423200 6.702868 7.727898 7.966268 8.412938 1.969855 4.674541 4.660157 3.532976 3.557576 6.595070 8.323011 8.737016 9.455179 0.000000 2.005913 6.649092 6.366581 1.035707 4.613170 4.215128 4.993305 3.047537 5.388856 3.480732 5.665132 4.854272 5.920111 4.113311 5.631296 5.730984 4.261526 6.315458 3.096620 6.728142 5.483710 7.361530 0.000000 2.003818 5.993944 6.314034 1.035157 4.685974 4.282974 4.576256 3.085387 5.462985 3.499930 5.726395 4.891723 5.575705 4.482744 5.785467 5.119873 3.617063 6.401595 3.080509 6.794057 5.510081 6.785905 1.691528 0.000000 C9H11NO3 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 0 170.10119999999995 AuxInfo=1/0/N:11,12,9,10,5,7,6,8,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:24OOO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;;s5;s5;s1s6;s6;s8;s9;s10s11;s2s3s7;s5;s5;s7;s7;s9;s10;s11;s12;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2721175 0.4273088 0.3481916 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= 5050 NPrTT= 25957 LenC2= 4669 LenP2D= 16000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.892464126020 -628.863186795178 0.029277330841 -629.052497187651 -0.189310392473 -628.880020674952 0.172476512699 -629.127018777691 -0.246998102739 -629.148027049665 -0.021008271974 -629.149927663674 -0.001900614009 -629.150069983216 -0.000142319542 -629.150077574889 -0.000007591673 -629.150014862013 0.000062712876 -629.150014536549 0.000000325464 -629.150015160134 -0.000000623585 -629.150015190587 -0.000000030453 -629.150015197968 -0.000000007380 -629.150015199016 -0.000000001048 -629.150015199101 -0.000000000085 -629.150015199126 -0.000000000025 -629.150015199129 -0.000000000003 -629.150015199 18 6.261741419984e+02 -2.981527012806e+03 9.709912207159e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408903. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 2.14D+02 8.28D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 6.68D+01 2.93D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 3.67D-01 8.84D-02. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 1.08D-04 1.32D-03. 48 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 2.14D-08 1.29D-05. 5 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 1.39D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 4.05D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.413 -5.748 123.585 10.327 2.447 75.054 231.725 -7.446 233.210 32.994 9.946 140.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT912.800S Wed Sep 6 02:52:52 2017 -18.82028 -18.80799 -18.76627 -14.05076 -10.03645 -9.95880 -9.91400 -9.91330 -9.90356 -9.90303 -9.90208 -9.89838 -9.89825 -1.01395 -0.99010 -0.93408 -0.79556 -0.75637 -0.72656 -0.67629 -0.65785 -0.60717 -0.54955 -0.53989 -0.51384 -0.47497 -0.47346 -0.44857 -0.43809 -0.42354 -0.41138 -0.40583 -0.38252 -0.36985 -0.36209 -0.35484 -0.35432 -0.33211 -0.32675 -0.31472 -0.29842 -0.29714 -0.28265 -0.27454 -0.23306 -0.22311 -0.21838 -0.19463 -0.04936 -0.03372 -0.02442 -0.01303 0.04054 0.05030 0.09511 0.10108 0.10917 0.11455 0.12306 0.13894 0.14793 0.15202 0.15468 0.15923 0.16641 0.17152 0.19069 0.20375 0.21683 0.23114 0.25496 0.26279 0.27143 0.27812 0.28451 0.29031 0.30433 0.32484 0.33535 0.34598 0.35207 0.36187 0.36841 0.37932 0.39009 0.40346 0.40779 0.40905 0.42070 0.42189 0.43686 0.44374 0.45558 0.48941 0.49861 0.50587 0.51716 0.53815 0.55406 0.56668 0.58219 0.59997 0.61775 0.62813 0.63259 0.64679 0.67412 0.69185 0.71831 0.74428 0.75344 0.76917 0.77770 0.81701 0.85048 0.88394 0.90177 0.90511 0.91585 0.92596 0.94620 0.97549 0.99753 1.03251 1.05712 1.07137 1.10097 1.14569 1.15623 1.20662 1.24743 1.26840 1.28463 1.31720 1.45212 1.47659 1.56444 1.67527 1.73581 22.29956 22.40411 22.53638 22.58480 22.61604 22.66866 22.66980 22.69382 22.78440 31.37326 41.45346 41.52125 41.52411 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.293883 -0.417618 -0.235180 -0.475471 -0.523871 0.355240 -0.494773 0.148672 -0.405974 -0.343290 -0.249773 -0.214674 0.183681 0.239806 0.226610 0.263438 0.282476 0.235966 0.282687 0.225257 0.224999 0.373954 0.307145 0.304577 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.293883 -0.043664 -0.235180 0.136251 -0.057455 0.355240 0.051141 0.148672 -0.170008 -0.060603 -0.024516 0.010325 0.183681 0.00000 1.87154657e-01 8.34997677e-01 4.28464763e-01 1.40412968e+02 -5.74773756e+00 1.23584561e+02 1.03271460e+01 2.44668417e+00 7.50536976e+01 -10.1079 -5.0265 0.0006 0.0009 0.0010 7.8674 19.9602 42.5090 69.3146 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 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 19.8841 42.4862 69.3131 86.5174 102.3875 159.0345 178.0548 196.9593 234.2422 291.6683 308.1735 411.8248 464.0182 482.2745 506.7959 522.9584 554.4420 577.2893 610.5260 640.1694 729.7203 743.4129 763.6059 779.8738 805.4283 831.6952 869.0365 891.7945 948.1256 982.0906 999.8762 1019.3408 1036.3013 1057.6673 1081.3610 1113.2382 1155.7164 1168.4301 1183.2017 1223.1926 1231.5333 1240.8756 1264.3584 1287.1683 1309.2961 1369.3725 1390.0728 1436.1757 1440.7692 1465.6690 1470.4440 1590.7790 1600.7228 1621.9278 1666.8755 3003.4438 3012.9393 3051.4818 3077.5156 3120.6991 3135.8403 3160.0214 3184.7212 3331.9820 3471.4911 3511.3450 11.0062 5.0760 4.6566 2.9852 2.7511 1.8557 4.0902 1.9937 3.9467 5.1894 3.3972 4.3464 4.0438 3.6291 1.8076 5.2599 3.9525 5.8832 5.2538 1.3225 4.1526 3.9096 1.2669 1.5081 5.5665 4.0484 1.6414 2.6392 1.3869 1.2986 2.0121 3.6354 1.9011 2.2836 2.4848 1.6330 1.1634 1.0990 2.3440 2.3507 1.1448 1.4357 1.3280 1.2531 1.6953 1.7586 7.0772 2.0985 1.1412 1.4086 1.8026 6.1834 1.6470 2.2216 8.0831 1.0612 1.0597 1.0986 1.1025 1.0875 1.0895 1.0974 1.0944 1.0417 1.0992 1.0639 0.0026 0.0054 0.0132 0.0132 0.0170 0.0277 0.0764 0.0456 0.1276 0.2601 0.1901 0.4343 0.5130 0.4973 0.2735 0.8476 0.7159 1.1552 1.1538 0.3193 1.3028 1.2730 0.4353 0.5404 2.1276 1.6499 0.7304 1.2367 0.7346 0.7380 1.1852 2.2256 1.2029 1.5051 1.7120 1.1924 0.9155 0.8840 1.9334 2.0722 1.0230 1.3025 1.2508 1.2233 1.7123 1.9429 8.0573 2.5503 1.3957 1.7828 2.2964 9.2193 2.4864 3.4434 13.2323 5.6399 5.6680 6.0270 6.1520 6.2401 6.3124 6.4565 6.5401 6.8141 7.8051 7.7285 1.0058 0.1350 0.3699 2.9137 3.6228 19.6363 13.7961 29.5129 0.9594 0.7326 3.0098 7.0928 9.7965 17.5336 25.9214 46.4066 1.5641 1.7418 4.1930 124.4234 1.5604 12.4261 84.2254 22.8530 5.3364 35.6373 2.9508 2.3237 3.8295 1.1676 4.0815 174.9046 35.2856 51.2449 89.7340 39.2090 6.1098 2.8694 29.2588 26.8426 2.9706 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