Gaussian 09 GINC-KIMIK2025 CBGUSER 000051108 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.24769999999995 0 1 AuxInfo=1/0/N:12,11,9,8,7,10,5,4,3,6,13,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21SS1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s4;s3;s4;s6s7;s8;s9s11;s1s2s6;s5;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31711.inp" -scrdir="/scratch/" chk=000051108.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 000051108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 21 13 4 5 8 7 9 6 14 10 13 10 15 11 16 12 17 18 12 19 20 1.7691 1.3409 1.6867 1.4151 1.4043 1.4045 1.4045 1.4044 1.3953 1.0891 1.3916 1.454 1.3953 1.088 1.3952 1.0881 1.3951 1.0881 1.0872 1.3916 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 3 3 7 3 3 6 5 5 10 4 4 10 3 3 11 4 4 12 6 6 7 8 8 12 9 9 11 1 1 2 1 3 3 3 4 4 4 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 21 5 8 8 7 9 9 6 14 14 10 13 13 10 15 15 11 16 16 12 17 17 7 18 18 12 19 19 11 20 20 2 6 6 96.7833 119.293 119.2693 121.4377 119.2634 119.2841 121.4525 120.68 119.7457 119.5743 120.0293 119.9948 119.9759 120.6726 120.5329 118.7945 120.6826 120.5452 118.7722 120.6714 120.5399 118.7886 120.0618 120.7982 119.14 120.0369 119.949 120.0141 120.0557 119.9431 120.0012 121.1804 115.2748 123.5439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 7 7 3 3 14 14 5 5 13 13 5 5 10 10 4 4 15 15 3 3 16 16 4 4 17 17 8 8 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 6 7 9 7 9 6 14 6 14 11 16 11 16 10 15 10 15 12 17 12 17 10 13 10 13 7 18 7 18 1 2 1 2 6 18 6 18 12 19 12 19 11 20 11 20 9 20 9 20 -0.1607 -179.8321 0.0063 180.0 179.9813 -0.0249 -0.0181 -179.9682 -179.9926 0.0573 0.031 -179.979 -179.9944 -0.0045 0.0117 179.9847 -179.9819 -0.0089 -0.0011 -179.9876 179.9924 0.006 0.012 179.9775 179.9622 -0.0723 0.0062 -179.9601 -179.9594 0.0744 89.6964 -89.9663 -90.338 89.9993 -0.0181 179.9488 -179.9915 -0.0247 -0.0107 179.9902 179.9992 0.0001 0.0217 -179.9951 -179.9916 -0.0085 -0.0158 -179.999 179.9833 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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 21 21 21 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= 5253 NPrTT= 25946 LenC2= 4734 LenP2D= 15981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.85D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.01453 0.01704 0.01971 0.01997 0.01999 0.02032 0.02077 0.02086 0.02094 0.02101 0.02144 0.02164 0.02169 0.02178 0.02248 0.02268 0.05269 0.11519 0.13636 0.15031 0.15894 0.15964 0.16000 0.16006 0.16136 0.18710 0.19094 0.20927 0.22000 0.22285 0.22628 0.23756 0.24539 0.24725 0.25688 0.34536 0.34874 0.35035 0.35041 0.35107 0.35198 0.35265 0.36352 0.37214 0.39322 0.41132 0.41522 0.42231 0.43167 0.44252 0.44520 0.45647 0.45822 0.46446 0.47038 0.51173 RFO step: Lambda=-1.75464422D-11. 1 2 0.00001632 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.47727 2.61398 3.20632 2.73845 2.69877 2.71343 2.71413 2.70459 2.66460 2.07219 2.73010 2.79868 2.62518 2.07168 2.63852 2.07208 2.64267 2.07162 2.06788 2.70605 2.06952 2.07016 1.64600 2.08126 2.07823 2.12370 2.06759 2.07832 2.13728 2.12320 2.05679 2.10317 2.06757 2.13501 2.08061 2.11587 2.07381 2.09350 2.10519 2.07684 2.10116 2.10497 2.07731 2.10091 2.11088 2.05749 2.11481 2.09814 2.09851 2.08654 2.10153 2.09636 2.08530 2.10653 1.99884 2.17781 -0.01694 3.12774 0.00197 -3.14014 -3.14006 0.00102 -0.00080 -3.13532 3.14124 0.00671 -0.00108 3.14129 3.14006 -0.00075 -0.00089 -3.14152 3.14123 0.00060 -0.00038 3.14154 3.14068 -0.00059 -0.00144 3.14155 3.13290 -0.00730 0.00256 -3.14017 -3.14039 0.00007 -0.06757 3.07725 3.07543 -0.06294 -0.00139 3.14137 3.13923 -0.00120 0.00048 -3.14113 3.14129 -0.00032 -0.00023 -3.14145 3.14103 -0.00018 0.00019 3.14140 -3.14139 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 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 3.47728 2.61399 3.20632 2.73845 2.69877 2.71343 2.71413 2.70459 2.66461 2.07219 2.73010 2.79868 2.62518 2.07168 2.63852 2.07208 2.64267 2.07162 2.06788 2.70605 2.06952 2.07016 1.64600 2.08126 2.07823 2.12370 2.06759 2.07832 2.13728 2.12320 2.05679 2.10317 2.06757 2.13501 2.08061 2.11587 2.07381 2.09350 2.10519 2.07684 2.10116 2.10497 2.07731 2.10091 2.11088 2.05749 2.11481 2.09814 2.09851 2.08654 2.10153 2.09636 2.08530 2.10653 1.99884 2.17781 -0.01694 3.12773 0.00197 -3.14014 -3.14006 0.00102 -0.00080 -3.13532 3.14124 0.00672 -0.00108 3.14129 3.14006 -0.00075 -0.00089 -3.14152 3.14123 0.00061 -0.00037 3.14154 3.14068 -0.00059 -0.00144 3.14154 3.13290 -0.00730 0.00256 -3.14017 -3.14038 0.00007 -0.06760 3.07721 3.07539 -0.06298 -0.00139 3.14137 3.13922 -0.00119 0.00049 -3.14113 3.14129 -0.00032 -0.00023 -3.14145 3.14103 -0.00018 0.00018 3.14140 -3.14139 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000096 0.000016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.438232e-11 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 21 13 4 5 8 7 9 6 14 10 13 10 15 11 16 12 17 18 12 19 20 1.8401 1.3833 1.6967 1.4491 1.4281 1.4359 1.4363 1.4312 1.41 1.0966 1.4447 1.481 1.3892 1.0963 1.3962 1.0965 1.3984 1.0963 1.0943 1.432 1.0951 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 5 3 3 7 3 3 6 5 5 10 4 4 10 3 3 11 4 4 12 6 6 7 8 8 12 9 9 11 1 1 2 1 3 3 3 4 4 4 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 21 5 8 8 7 9 9 6 14 14 10 13 13 10 15 15 11 16 16 12 17 17 7 18 18 12 19 19 11 20 20 2 6 6 94.3088 119.2475 119.0737 121.6788 118.4641 119.079 122.4569 121.6504 117.8455 120.5029 118.4629 122.327 119.21 121.2304 118.8206 119.9489 120.6183 118.9943 120.3874 120.6061 119.0208 120.3731 120.9446 117.8857 121.1697 120.2143 120.2357 119.55 120.4086 120.1125 119.4789 120.6954 114.525 124.7794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 7 7 3 3 14 14 5 5 13 13 5 5 10 10 4 4 15 15 3 3 16 16 4 4 17 17 8 8 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 13 13 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 6 7 9 7 9 6 14 6 14 11 16 11 16 10 15 10 15 12 17 12 17 10 13 10 13 7 18 7 18 1 2 1 2 6 18 6 18 12 19 12 19 11 20 11 20 9 20 9 -0.9704 179.2061 0.1128 -179.9166 -179.9121 0.0585 -0.0457 -179.6409 179.9798 0.3847 -0.062 179.9825 179.9125 -0.0431 -0.0511 -179.9959 179.9794 0.0346 -0.0216 179.9971 179.9477 -0.0336 -0.0826 179.9975 179.5019 -0.418 0.1466 -179.9183 -179.931 0.0041 -3.8714 176.3134 176.2093 -3.6059 -0.0798 179.9873 179.8645 -0.0685 0.0277 -179.9734 179.9826 -0.0185 -0.0133 -179.9916 179.9678 -0.0105 0.0106 179.9891 -179.9883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.24769999999995 AuxInfo=1/0/N:12,11,9,8,7,10,5,4,3,6,13,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21SS1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s4;s3;s4;s6s7;s8;s9s11;s1s2s6;s5;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010771 0.000000 4.756770 4.859491 0.000000 5.267454 5.381428 1.415133 0.000000 3.528306 3.597648 1.404342 2.432999 0.000000 2.727723 2.769404 2.432807 2.808869 1.395274 0.000000 4.746824 4.844822 2.432761 1.404493 2.788795 2.414266 0.000000 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5.033758 5.788296 2.523658 6.281346 6.599928 0.000000 2.549863 4.468350 2.169083 3.464717 1.096557 2.181815 3.927868 2.706182 4.649133 3.457678 4.096662 4.896275 2.775609 0.000000 6.254467 5.137156 3.470434 2.186951 3.927749 3.459853 1.096285 4.668964 2.743976 2.156911 4.929471 4.135468 4.679776 5.024143 0.000000 4.963764 6.799454 2.188701 3.477146 2.729430 4.135325 4.664655 1.096499 3.938958 4.921102 2.168107 3.450205 5.145524 2.472690 5.622029 0.000000 7.588756 7.285857 3.473558 2.184589 4.662870 4.947518 2.745529 3.938717 1.096254 4.128743 3.453280 2.169727 6.401280 5.607700 2.519175 5.035212 0.000000 4.514834 2.679667 3.942427 3.460633 3.432084 2.182528 2.168146 5.378240 4.678072 1.094276 6.197994 5.904079 2.698951 4.349115 2.502888 5.994289 4.846772 0.000000 7.348851 8.726887 3.455100 3.946976 4.662969 5.914923 5.382791 2.165368 3.441259 6.195578 1.095145 2.190150 7.195169 4.802074 6.006989 2.502373 4.349352 7.275598 0.000000 8.391376 8.918960 3.943597 3.451790 5.371598 6.216511 4.675979 3.437336 2.166305 5.898189 2.189652 1.095479 7.679726 5.972975 4.844419 4.346874 2.502340 6.834271 2.511176 0.000000 1.383261 2.811379 5.725146 6.546995 4.297197 3.739255 6.165271 6.602180 7.956998 4.906927 7.972515 8.572485 2.383659 3.919204 7.062619 6.345046 8.674399 4.973690 8.720524 9.667922 0.000000 1.4660770 0.3383837 0.2750408 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= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 25946 LenC2= 4737 LenP2D= 15875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.06D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1219.17590758845 -1219.21960763844 -0.043700049984 -1219.31813067304 -0.098523034602 -1219.30559495043 0.012535722616 -1219.32844568220 -0.022850731777 -1219.33804888028 -0.009603198072 -1219.33819606627 -0.000147185999 -1219.33822188070 -0.000025814425 -1219.33822967964 -0.000007798942 -1219.33813778268 0.000091896961 -1219.33813775713 0.000000025547 -1219.33813780478 -0.000000047643 -1219.33813810457 -0.000000299794 -1219.33813816109 -0.000000056517 -1219.33813816500 -0.000000003911 -1219.33813816529 -0.000000000286 -1219.33813816531 -0.000000000024 -1219.33813816534 -0.000000000031 -1219.33813817 18 1.215819948846e+03 -4.608959989330e+03 1.306777614479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.39328415e-01 7.12383384e-02 5.66189606e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.016820697 0.004106093 0.029482473 0.000644418 0.000642899 -0.007808545 -0.004566558 -0.009887261 -0.000862368 0.004625628 0.011908848 0.000073242 -0.015121146 -0.005711127 0.000960825 0.005698189 -0.023091925 0.002741387 -0.019124899 0.011749861 -0.000413027 0.017816354 -0.015163104 0.000079132 0.022773037 0.002849549 0.000264301 0.014009642 0.032505238 0.001016456 -0.008713107 -0.024884965 -0.000075073 0.006412991 0.025756856 0.000119336 -0.024392110 -0.006951088 -0.017655636 -0.001100242 -0.004305416 -0.000125366 0.003292136 0.004576079 -0.000039894 -0.003869889 -0.004686647 -0.000108055 -0.000787327 0.006020223 -0.000012153 -0.004989547 0.002219386 -0.000264534 0.004059210 -0.004907553 0.000003383 0.006069318 0.001929423 0.000031477 -0.019556795 -0.004675371 -0.007407361 0.032505238 0.011430369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.35822120327 -1219.35823256646 -0.000011363191 -1219.35823267085 -0.000000104382 -1219.35823268029 -0.000000009442 -1219.35823268584 -0.000000005554 -1219.35823268604 -0.000000000201 -1219.35823268609 -0.000000000052 -1219.35823268610 -0.000000000004 -1219.35823268610 0.000000000001 -1219.35823269 9 1.214995659395e+03 -4.584472961706e+03 1.294995981399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.112610 -88.063318 -9.994665 -9.942646 -9.934620 -9.934400 -9.930242 -9.924582 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74105 1.22735 0.97761 1.00822 1.08171 0.88226 1.79250 1.79506 1.80855 0.21103 0.21142 0.20990 0.63582 0.65631 0.82204 0.47286 0.49396 0.93702 0.74106 1.22733 0.97794 1.00848 1.07299 0.88149 1.80045 1.80000 1.79503 0.21120 0.21128 0.21278 0.71806 0.71144 0.63410 0.61712 0.59345 0.68958 1.17434 0.81379 0.75453 0.45154 0.92316 0.90971 0.77784 -0.11829 -0.25716 0.18944 1.17437 0.81383 0.75839 0.44589 0.92782 0.90840 0.76402 -0.09195 -0.27491 0.18514 1.17437 0.81384 0.75153 0.61847 0.92316 0.93801 0.74770 0.12146 0.19294 0.23772 1.17437 0.81395 0.75648 0.37697 0.88324 0.92105 0.79393 -0.34203 -0.30768 0.18240 1.17437 0.81399 0.75229 0.55943 0.92573 0.92729 0.76362 0.10264 0.15215 0.24572 1.17439 0.81400 0.75448 0.55241 0.92482 0.92695 0.75731 0.08740 0.17551 0.24265 1.17438 0.81402 0.75334 0.55067 0.91289 0.93653 0.76392 0.06241 0.19240 0.24540 1.17440 0.81396 0.75366 0.57645 0.94647 0.91315 0.74494 0.14299 0.12152 0.22001 1.17441 0.81414 0.75483 0.53325 0.93126 0.91583 0.75811 0.05915 0.06425 0.23580 1.17443 0.81414 0.75674 0.53577 0.94509 0.90518 0.74828 0.14175 -0.02118 0.23100 1.17468 0.81377 0.74883 0.93476 0.93641 0.84843 0.69933 0.21254 0.19752 0.32260 0.51361 0.23792 0.51470 0.24423 0.51521 0.24002 0.51511 0.24013 0.50870 0.22155 0.51535 0.25058 0.51539 0.25153 0.48769 0.35631 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S C C C C C C C C C C C H H H H H H H H 0.035338 0.096215 0.381076 0.388990 -0.519177 0.747302 -0.417230 -0.409928 -0.405948 -0.407535 -0.241022 -0.231199 -0.888859 0.248474 0.241066 0.244768 0.244764 0.269747 0.234073 0.233080 0.156002 0.00000 1.22037180e+00 -3.54507101e-01 1.68073498e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1019 -0.9011 0.0427 3.2304 -85.8317 -82.5375 -95.5415 5.9515 -0.9330 -3.1028 2.1386 5.4328 -7.5713 5.9515 -0.9330 -3.1028 222.7776 9.9430 -23.6390 70.0428 -33.3086 -3.5443 54.3692 2.6786 -7.9392 -1.3297 -4001.6120 -925.7256 -148.6361 168.6010 33.7727 -1.3191 52.1583 68.3133 82.6056 -811.1028 -769.9388 -200.1442 -3.2568 20.1826 -2.2058 0 -1219.3582327 3.056E-9 1.153E-6 1.5899612,4.0391218,-5.629083,4.4247859,-0.6936365,-2.3068726 C01 [X(C11H8S2)] 1.2203718 -0.3545071 0.0168073 @ -0.000000343 -0.000000171 0.000002218 -0.000000125 -0.000000654 -0.000001321 0.000000011 -0.000000234 0.000000599 0.000000479 -0.000000096 -0.000001176 0.000000070 0.000000436 0.000000988 -0.000000458 -0.000000117 0.000000107 0.000000062 -0.000000343 -0.000002174 -0.000000423 0.000000204 0.000002112 -0.000000317 0.000000050 -0.000001097 0.000000263 0.000000375 -0.000002025 0.000000364 0.000000474 0.000001517 0.000000196 -0.000000551 0.000000298 0.000000213 0.000000682 -0.000000527 -0.000000028 0.000000478 0.000002188 -0.000000054 -0.000000498 -0.000003502 0.000000107 0.000000495 0.000003186 0.000000150 -0.000000529 -0.000002495 0.000000242 -0.000000489 -0.000002956 0.000000036 0.000000172 0.000002653 0.000000151 -0.000000025 -0.000000298 -0.000000597 0.000000342 0.000001703 196.24769999999995 AuxInfo=1/0/N:12,11,9,8,7,10,5,4,3,6,13,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21SS1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s4;s3;s4;s6s7;s8;s9s11;s1s2s6;s5;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000051108 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H8S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.24769999999995 0 1 AuxInfo=1/0/N:12,11,9,8,7,10,5,4,3,6,13,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21SS1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s4;s3;s4;s6s7;s8;s9s11;s1s2s6;s5;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-855.inp" -scrdir="/scratch/" chk=000051108-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 000051108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 (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| 0.000090 0.000034 0.176718 0.034980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.112641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.1230781724 162 368 162 53 53 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 21 21 21 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 0 196.24769999999995 AuxInfo=1/0/N:12,11,9,8,7,10,5,4,3,6,13,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21SS1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s4;s3;s4;s6s7;s8;s9s11;s1s2s6;s5;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074455 0.000000 4.455944 5.294730 0.000000 5.417807 5.479363 1.449126 0.000000 3.038906 4.115117 1.428126 2.482295 0.000000 2.800302 2.817606 2.478129 2.876758 1.410048 0.000000 5.260704 4.544137 2.479262 1.436256 2.831464 2.465971 0.000000 5.245810 6.590622 1.435884 2.486759 2.501020 3.795525 3.788812 0.000000 6.789707 6.875896 2.482803 1.431208 3.783385 4.307661 2.513465 2.842463 0.000000 4.160166 3.157757 2.848487 2.462039 2.452988 1.444708 1.389184 4.284187 3.780452 0.000000 6.626313 7.754801 2.460379 2.851934 3.772817 4.938505 4.287656 1.396247 2.456305 5.124690 0.000000 7.297887 7.877917 2.848189 2.458049 4.276140 5.144918 3.784983 2.452022 1.398441 4.920016 1.431980 0.000000 1.840094 1.696709 3.846779 4.357190 2.532788 1.480999 3.804676 5.033758 5.788296 2.523659 6.281347 6.599928 0.000000 2.549863 4.468350 2.169083 3.464717 1.096556 2.181814 3.927867 2.706182 4.649132 3.457678 4.096663 4.896275 2.775609 0.000000 6.254467 5.137156 3.470434 2.186951 3.927750 3.459853 1.096286 4.668964 2.743975 2.156911 4.929471 4.135469 4.679777 5.024143 0.000000 4.963765 6.799455 2.188701 3.477146 2.729430 4.135325 4.664655 1.096498 3.938958 4.921102 2.168107 3.450204 5.145524 2.472690 5.622030 0.000000 7.588756 7.285857 3.473558 2.184589 4.662870 4.947518 2.745529 3.938717 1.096255 4.128743 3.453280 2.169728 6.401280 5.607700 2.519174 5.035212 0.000000 4.514834 2.679668 3.942427 3.460633 3.432085 2.182529 2.168147 5.378241 4.678071 1.094276 6.197994 5.904079 2.698952 4.349116 2.502888 5.994289 4.846772 0.000000 7.348851 8.726887 3.455099 3.946976 4.662969 5.914923 5.382790 2.165368 3.441259 6.195577 1.095145 2.190149 7.195169 4.802073 6.006989 2.502372 4.349353 7.275598 0.000000 8.391376 8.918960 3.943597 3.451790 5.371598 6.216512 4.675978 3.437337 2.166306 5.898189 2.189652 1.095480 7.679727 5.972976 4.844419 4.346874 2.502340 6.834271 2.511176 0.000000 1.383261 2.811379 5.725147 6.546996 4.297197 3.739256 6.165271 6.602180 7.956998 4.906928 7.972515 8.572485 2.383660 3.919205 7.062619 6.345047 8.674399 4.973691 8.720524 9.667922 0.000000 C11H8S2 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 0 196.24769999999995 AuxInfo=1/0/N:12,11,9,8,7,10,5,4,3,6,13,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21SS1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s4;s3;s4;s6s7;s8;s9s11;s1s2s6;s5;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4660770 0.3383837 0.2750408 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= 5253 NPrTT= 25946 LenC2= 4737 LenP2D= 15875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.06D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1219.21425618996 -1219.20767211916 0.006584070804 -1219.26427856239 -0.056606443236 -1219.19493057928 0.069347983112 -1219.35123852548 -0.156307946196 -1219.35643911791 -0.005200592436 -1219.35733804527 -0.000898927360 -1219.35830478775 -0.000966742482 -1219.35834673923 -0.000041951475 -1219.35835288707 -0.000006147837 -1219.35835462624 -0.000001739178 -1219.35827018818 0.000084438062 -1219.35827020612 -0.000000017943 -1219.35827013020 0.000000075923 -1219.35827033311 -0.000000202910 -1219.35827035492 -0.000000021804 -1219.35827035573 -0.000000000812 -1219.35827035574 -0.000000000010 -1219.35827035576 -0.000000000020 -1219.35827036 19 1.214995345418e+03 -4.584472068608e+03 1.294995374662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337942. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.75D-15 1.52D-09 XBig12= 1.20D+03 1.84D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.75D-15 1.52D-09 XBig12= 2.28D+02 3.07D+00. 63 vectors produced by pass 2 Test12= 8.75D-15 1.52D-09 XBig12= 1.46D+00 1.38D-01. 63 vectors produced by pass 3 Test12= 8.75D-15 1.52D-09 XBig12= 1.27D-03 5.65D-03. 53 vectors produced by pass 4 Test12= 8.75D-15 1.52D-09 XBig12= 4.67D-07 1.13D-04. 14 vectors produced by pass 5 Test12= 8.75D-15 1.52D-09 XBig12= 5.70D-11 7.06D-07. 2 vectors produced by pass 6 Test12= 8.75D-15 1.52D-09 XBig12= 5.28D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 321 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.172 -16.658 167.971 0.610 0.040 54.746 641.558 -111.305 436.882 3.467 -1.626 80.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT861S 2017-05-16T06:37:12.000+02:00 -88.11261 -88.06333 -9.99467 -9.94266 -9.93463 -9.93441 -9.93025 -9.92459 -9.92343 -9.92251 -9.92178 -9.92060 -9.91933 -7.71513 -7.66515 -5.73804 -5.73245 -5.72529 -5.68773 -5.68356 -5.67511 -0.81549 -0.78453 -0.74838 -0.71805 -0.69122 -0.66860 -0.66388 -0.59065 -0.57435 -0.55507 -0.51789 -0.47690 -0.46426 -0.44229 -0.41917 -0.40406 -0.39612 -0.38978 -0.37282 -0.37011 -0.36643 -0.34371 -0.33572 -0.32333 -0.31447 -0.30186 -0.29092 -0.27133 -0.23818 -0.22097 -0.21192 -0.19430 -0.12360 -0.07780 -0.04156 -0.02440 -0.02160 0.01876 0.04536 0.08826 0.09469 0.10811 0.10966 0.11660 0.11994 0.12599 0.15962 0.16957 0.18395 0.19543 0.21106 0.21627 0.22103 0.23486 0.24933 0.25302 0.26340 0.27977 0.29114 0.32175 0.32448 0.32811 0.33244 0.34403 0.34458 0.35396 0.35853 0.36434 0.36971 0.37812 0.39073 0.39438 0.39685 0.40285 0.40731 0.41242 0.42238 0.44405 0.45510 0.45642 0.47417 0.49791 0.50844 0.52499 0.55478 0.56452 0.56788 0.57622 0.58310 0.59394 0.60180 0.62134 0.63678 0.66872 0.68198 0.71723 0.73187 0.75118 0.76225 0.79475 0.83435 0.84877 0.89621 0.91474 0.94237 0.95092 0.97517 0.98111 1.00732 1.04384 1.10114 1.12043 1.13468 1.15609 1.20710 1.22334 1.28221 1.37392 1.41780 1.45147 5.07480 5.11100 5.11875 5.16813 5.18313 5.20818 7.35355 7.44464 22.24862 22.45033 22.50700 22.55380 22.56575 22.61823 22.66833 22.67501 22.74190 22.74679 22.77537 191.58948 191.69538 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 S S C C C C C C C C C C C H H H H H H H H 0.035328 0.096264 0.381136 0.389111 -0.519335 0.747237 -0.417348 -0.410031 -0.406034 -0.407424 -0.241010 -0.231162 -0.888855 0.248517 0.241108 0.244812 0.244792 0.269740 0.234072 0.233080 0.156004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S C C C C C C C C C C C 0.191332 0.096264 0.381136 0.389111 -0.270818 0.747237 -0.176241 -0.165220 -0.161242 -0.137684 -0.006938 0.001918 -0.888855 0.00000 -1.21879259e+00 3.59763232e-01 -1.10307540e-02 2.88172172e+02 -1.66578437e+01 1.67970529e+02 6.09808975e-01 4.01874340e-02 5.47456052e+01 -5.8549 -0.0014 0.0003 0.0005 6.2574 10.3181 17.7976 78.0948 136.6110 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 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 16.3335 78.0897 136.6100 181.9604 231.0798 248.4854 285.5646 351.6187 377.6578 393.5773 421.1243 457.6234 476.3058 512.7606 569.0019 570.4353 623.9689 672.0591 758.6786 762.5551 763.7599 785.8295 841.7271 855.8056 883.7385 885.2857 919.9034 941.0701 969.6775 994.6948 1001.8092 1022.2609 1054.7857 1129.9928 1161.6735 1175.1482 1218.3616 1241.0786 1278.7979 1286.6754 1351.6217 1411.0575 1424.1995 1440.0076 1459.1964 1506.0574 1573.7121 1599.0846 1632.2283 2447.4535 3124.7391 3129.4356 3129.9967 3132.0066 3146.8147 3161.1150 3165.4960 8.1327 5.6261 8.2086 3.6690 5.0476 11.5158 8.5251 1.1597 9.5742 2.5240 4.7084 4.4458 2.5086 6.8835 6.1330 5.3808 6.8191 2.7294 3.4739 4.5790 1.3696 2.5406 1.2934 2.0477 1.7769 2.5632 1.7814 4.8583 1.4086 1.3424 1.3677 2.3783 3.1347 1.7026 1.2307 1.0817 1.7459 2.0064 2.6728 1.7505 1.7876 4.4760 3.1967 4.5635 2.4109 3.5596 6.4363 5.7525 6.6116 1.0377 1.0862 1.0899 1.0901 1.0889 1.0951 1.0959 1.1004 0.0013 0.0202 0.0903 0.0716 0.1588 0.4189 0.4096 0.0845 0.8045 0.2304 0.4920 0.5486 0.3353 1.0663 1.1699 1.0316 1.5642 0.7263 1.1781 1.5688 0.4707 0.9244 0.5399 0.8836 0.8176 1.1836 0.8882 2.5350 0.7804 0.7826 0.8088 1.4643 2.0548 1.2809 0.9785 0.8801 1.5269 1.8208 2.5752 1.7074 1.9241 5.2509 3.8202 5.5755 3.0246 4.7571 9.3916 8.6667 10.3782 3.6621 6.2486 6.2890 6.2924 6.2935 6.3890 6.4519 6.4965 0.0617 0.1879 0.5729 0.6246 0.0163 2.0026 0.7706 40.5923 1.0501 3.7389 14.4673 7.2979 11.6071 0.5807 13.0794 7.8309 3.5986 0.6482 69.5261 8.5358 50.2828 1.3036 27.5869 22.0684 54.3219 48.0085 13.9183 18.8223 10.9405 0.0159 0.0456 3.4702 55.1554 13.1004 4.4581 0.3587 116.8542 17.4134 96.6326 4.6874 19.3613 4.5699 8.9815 0.4353 31.3074 5.5028 3.2476 15.1096 37.5476 2.5439 1.5198 0.1894 10.8413 2.1593 26.7989 9.1455 37.7279 16 16 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.01 0.26 0.01 -0.01 -0.28 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 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