Gaussian 09 GINC-KIMIK2031 CBGUSER 000069334 EM64L-G09RevD.01 3-Jun-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 128.1506 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4609.inp" -scrdir="/scratch/" chk=000069334.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 000069334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 3 9 4 5 8 6 7 6 10 7 11 12 13 14 15 16 17 18 19 1.7821 1.8152 1.3948 1.3949 1.4913 1.3948 1.3948 1.3949 1.0868 1.3949 1.0868 1.0872 1.0871 1.0954 1.0954 1.0945 1.0929 1.0935 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 5 1 1 6 2 2 6 2 2 7 3 3 4 3 3 5 2 2 2 14 14 15 1 1 1 17 17 18 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 5 8 8 6 7 7 6 10 10 7 11 11 4 12 12 5 13 13 14 15 16 15 16 16 17 18 19 18 19 19 101.7394 120.0048 119.9979 119.9974 119.9994 119.9999 120.0008 119.9981 120.6881 119.3137 119.9918 120.6768 119.3311 119.9996 121.0435 118.9569 120.005 121.2968 118.6966 111.1497 111.1549 110.0741 106.9831 108.691 108.6861 110.7705 110.3504 109.0964 109.457 108.4723 108.6432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 3 3 3 5 5 8 8 4 4 8 8 4 4 4 5 5 5 1 1 7 7 1 1 6 6 2 2 10 10 2 2 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 3 3 9 9 9 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 6 6 6 6 7 7 7 7 6 7 17 18 19 6 10 6 10 7 11 7 11 14 15 16 14 15 16 4 12 4 12 5 13 5 13 3 12 3 12 3 13 3 13 120.0022 -60.0012 65.8965 -55.4791 -174.7687 0.0146 179.8946 -179.986 -0.106 -0.006 -179.7936 179.9946 0.207 -149.508 -30.4613 90.014 30.4914 149.5381 -89.9866 -179.9987 0.0097 0.0047 -179.9869 -179.9927 -0.4703 0.0039 179.5264 -0.0139 179.9778 -179.8956 0.0962 -0.0032 -179.538 179.7872 0.2524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 3081 NPrTT= 15096 LenC2= 2939 LenP2D= 10268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 8.02D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00359 0.00707 0.01634 0.01870 0.02042 0.02146 0.02157 0.02164 0.02197 0.02250 0.02924 0.06975 0.07289 0.09955 0.10466 0.12369 0.13734 0.15497 0.15978 0.15998 0.16007 0.16026 0.16053 0.16393 0.17311 0.19853 0.21440 0.22162 0.22642 0.24224 0.24823 0.25186 0.26812 0.34195 0.34198 0.34260 0.34403 0.34535 0.34644 0.34899 0.35134 0.35187 0.35293 0.36416 0.42335 0.42814 0.45899 0.46532 0.49739 0.49818 RFO step: Lambda=-2.60856917D-08. 1 2 3 0.00239552 0.00000347 0.00000000 0.00000235 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.49539 3.57969 2.68171 2.68230 2.87062 2.67207 2.67242 2.67113 2.07283 2.67049 2.07290 2.06963 2.06977 2.08680 2.08650 2.09285 2.07996 2.07991 2.08181 1.73312 2.06208 2.11075 2.11010 2.09686 2.09810 2.08787 2.11397 2.08507 2.08414 2.11399 2.08508 2.08411 2.09419 2.08610 2.10289 2.09424 2.08616 2.10278 1.94738 1.94725 1.93634 1.88602 1.87134 1.87195 1.91962 1.91914 1.85570 1.92738 1.92018 1.92061 1.60616 -1.56408 1.05907 -1.06710 3.13745 0.00198 3.14109 -3.11575 0.02336 -0.00295 -3.14031 3.11479 -0.02256 -2.60805 -0.49645 1.58968 0.55806 2.66966 -1.52739 3.12062 -0.01760 0.00750 -3.13072 -3.12155 0.01556 -0.00846 3.12866 -0.00431 3.13388 3.13976 -0.00523 0.00625 -3.13082 -3.13958 0.00653 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00009 0.00003 0.00001 0.00002 0.00003 0.00006 -0.00006 0.00002 -0.00002 0.00002 0.00006 0.00003 0.00003 0.00002 0.00001 0.00000 0.00004 0.00003 -0.00002 -0.00007 0.00004 0.00003 0.00028 -0.00010 -0.00018 0.00002 0.00002 -0.00004 0.00002 0.00007 -0.00009 0.00012 -0.00006 -0.00006 0.00010 -0.00003 -0.00007 -0.00006 -0.00005 -0.00003 0.00010 0.00001 0.00004 -0.00013 0.00017 -0.00008 -0.00008 0.00007 0.00005 -0.00425 -0.00438 0.00021 0.00028 0.00019 0.00016 0.00008 0.00022 0.00014 -0.00016 -0.00013 -0.00022 -0.00019 0.00085 0.00090 0.00090 0.00092 0.00097 0.00097 -0.00025 -0.00013 -0.00013 0.00000 0.00025 0.00036 0.00013 0.00024 -0.00002 -0.00014 0.00007 -0.00006 0.00002 -0.00010 -0.00002 -0.00013 -0.00002 0.00018 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00008 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00011 -0.00006 0.00005 0.00002 0.00005 0.00004 -0.00021 -0.00017 0.00029 0.00038 0.00033 0.00004 -0.00005 0.00003 -0.00007 0.00006 -0.00010 0.00008 -0.00008 0.00062 0.00066 0.00066 0.00060 0.00065 0.00064 0.00006 -0.00004 0.00003 -0.00007 0.00004 -0.00007 0.00007 -0.00003 -0.00009 0.00002 0.00001 0.00011 -0.00012 -0.00001 0.00004 0.00015 -0.00023 0.00009 0.00002 0.00003 0.00000 0.00005 0.00010 -0.00006 0.00002 -0.00004 0.00002 0.00006 0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00007 0.00005 0.00002 0.00035 -0.00015 -0.00021 0.00002 0.00003 -0.00005 0.00002 0.00007 -0.00009 0.00013 -0.00008 -0.00005 0.00011 -0.00007 -0.00004 -0.00006 -0.00004 -0.00006 0.00013 0.00000 0.00005 -0.00023 0.00011 -0.00003 -0.00006 0.00013 0.00009 -0.00447 -0.00455 0.00051 0.00066 0.00052 0.00020 0.00003 0.00025 0.00007 -0.00010 -0.00022 -0.00014 -0.00027 0.00147 0.00156 0.00156 0.00152 0.00161 0.00161 -0.00019 -0.00016 -0.00010 -0.00008 0.00028 0.00029 0.00020 0.00021 -0.00010 -0.00013 0.00007 0.00005 -0.00010 -0.00011 0.00002 0.00002 3.49516 3.57978 2.68173 2.68233 2.87062 2.67212 2.67251 2.67107 2.07286 2.67045 2.07292 2.06969 2.06981 2.08683 2.08651 2.09286 2.07996 2.07992 2.08184 1.73313 2.06200 2.11080 2.11013 2.09721 2.09795 2.08767 2.11399 2.08510 2.08409 2.11401 2.08515 2.08402 2.09432 2.08601 2.10284 2.09435 2.08609 2.10274 1.94732 1.94721 1.93628 1.88615 1.87134 1.87200 1.91939 1.91924 1.85567 1.92733 1.92030 1.92069 1.60169 -1.56863 1.05957 -1.06644 3.13797 0.00218 3.14112 -3.11551 0.02343 -0.00305 -3.14053 3.11465 -0.02283 -2.60658 -0.49489 1.59124 0.55958 2.67127 -1.52578 3.12043 -0.01777 0.00740 -3.13080 -3.12127 0.01585 -0.00825 3.12887 -0.00441 3.13375 3.13984 -0.00519 0.00615 -3.13093 -3.13955 0.00655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000013 0.008357 0.002396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.784493e-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 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 3 9 4 5 8 6 7 6 10 7 11 12 13 14 15 16 17 18 19 1.8497 1.8943 1.4191 1.4194 1.5191 1.414 1.4142 1.4135 1.0969 1.4132 1.0969 1.0952 1.0953 1.1043 1.1041 1.1075 1.1007 1.1006 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 5 1 1 6 2 2 6 2 2 7 3 3 4 3 3 5 2 2 2 14 14 15 1 1 1 17 17 18 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 5 8 8 6 7 7 6 10 10 7 11 11 4 12 12 5 13 13 14 15 16 15 16 16 17 18 19 18 19 19 99.3004 118.1483 120.9373 120.8999 120.1412 120.2122 119.6264 121.1214 119.466 119.4125 121.1225 119.4663 119.4108 119.9884 119.5245 120.4868 119.9911 119.5281 120.4803 111.5767 111.5693 110.9442 108.0611 107.2201 107.255 109.9863 109.9584 106.3236 110.4309 110.0181 110.0426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 3 3 3 5 5 8 8 4 4 8 8 4 4 4 5 5 5 1 1 7 7 1 1 6 6 2 2 10 10 2 2 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 3 3 9 9 9 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 6 6 6 6 7 7 7 6 7 17 18 19 6 10 6 10 7 11 7 11 14 15 16 14 15 16 4 12 4 12 5 13 5 13 3 12 3 12 3 13 3 92.026 -89.6151 60.6802 -61.1404 179.7628 0.1136 179.9713 -178.5195 1.3382 -0.1692 -179.9264 178.4645 -1.2927 -149.4303 -28.4445 91.0822 31.9743 152.9601 -87.5132 178.7983 -1.0086 0.4298 -179.3771 -178.8518 0.8917 -0.4845 179.259 -0.2471 179.5579 179.8952 -0.2998 0.358 -179.383 -179.8847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.1506 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.571785 0.000000 1.782128 2.789657 0.000000 4.058382 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0.11068 -0.11892 0.12552 0.02989 0.01551 -0.07561 0.01396 0.00232 0.08062 0.00513 -0.02519 -0.07997 -0.01130 -0.00814 -0.02121 -0.03676 0.00707 0.02183 -0.02440 -0.02015 -0.01683 -0.08503 -0.05290 0.01924 -0.05919 -0.03442 -0.08994 0.00412 0.04625 -0.00649 -0.06441 0.03456 -0.01916 0.01089 -0.05283 0.03412 -0.03064 -0.01352 0.01631 -0.00171 0.00200 0.01011 -0.02969 -0.02691 0.03659 0.02754 -0.00737 -0.06083 -0.03501 0.03177 -0.10161 -0.03365 0.05872 0.08678 0.04461 -0.08481 -0.01319 0.01394 0.07906 0.06676 0.05253 -0.07005 0.10282 -0.02809 0.02720 0.27859 -0.14503 0.15116 0.18820 -0.16422 -1.21802 0.46025 -0.29152 0.08613 -0.44082 0.01525 0.07452 0.04609 -0.04278 0.02438 -0.00936 -0.01267 0.02111 0.03086 0.00677 0.00990 0.02544 -0.00381 -0.00222 0.00092 -0.00132 -0.00150 0.00593 0.00003 -0.00062 0.00017 0.00444 0.00011 -0.00042 0.00018 0.00025 0.00014 0.00049 0.00182 0.00032 -0.00118 -0.00104 -0.00919 -0.01194 0.00069 0.00037 -0.01718 0.00933 0.01201 0.03851 0.02110 0.03328 -0.06951 0.05595 -0.06990 0.06463 0.04523 0.00664 -0.05508 0.03089 0.00073 0.09964 0.01269 -0.01312 -0.14485 -0.09029 -0.06020 -0.28975 -0.16659 0.48846 0.19150 -0.28256 -0.82150 -0.42179 -1.30689 -0.65186 0.49653 -0.54337 -0.32121 -1.05901 -0.10278 0.24262 0.20878 -0.35234 0.08335 -0.23727 -0.19229 -0.37758 0.32643 -0.30128 0.08337 0.17621 -0.05115 -0.15314 0.09459 -0.12298 -0.06474 0.13645 0.14449 -0.08269 -0.21642 -0.04407 -0.17668 -0.31950 -0.15502 0.38908 -0.01506 0.22450 -0.11766 0.01324 -0.01181 0.11982 0.18451 0.05377 0.11210 -1.13202 -0.12397 0.87954 -0.15329 0.10143 -0.41935 -0.62541 0.15346 1.57537 -0.90251 0.61918 -0.38148 1.30900 -0.05319 0.09823 -0.03931 0.15676 0.10754 -0.01256 0.06436 -0.21330 -0.03046 -0.00972 -0.04977 -0.18096 0.02462 0.03594 0.01714 0.00548 -0.00529 -0.00540 -0.00001 -0.00016 -0.00006 -0.00051 -0.00011 -0.00005 -0.00004 -0.00005 -0.00002 -0.00010 -0.00002 -0.00001 -0.00002 0.00970 0.04043 0.06019 -0.00781 -0.07639 -0.08978 0.02047 0.03596 0.00527 0.03075 -0.01446 0.18952 0.00204 0.05383 0.02087 0.15752 0.03147 0.08645 0.04501 0.01526 -0.07048 -0.00748 0.01112 -0.01673 -0.00256 -0.02045 0.03155 0.05976 0.00390 0.00717 0.02115 -0.04927 -0.01714 0.02386 0.02523 0.06933 0.07033 0.10258 0.02162 0.01693 0.03796 -0.00562 0.04933 -0.02614 -0.01589 0.04184 -0.06206 0.03665 -0.04876 -0.02500 -0.02563 -0.02290 0.02194 -0.00733 -0.00600 0.00345 0.02643 -0.04211 0.05700 0.02985 -0.02925 0.08394 -0.09901 0.07896 0.01539 0.08592 0.01552 -0.06078 0.01971 0.00449 0.01639 0.05843 -0.11315 0.04091 -0.11442 0.06288 -0.14951 -0.00047 -0.00095 0.25592 0.22613 -0.28728 -0.21807 0.55034 0.76212 -0.21124 0.99647 -0.06367 0.05357 0.04119 -0.02842 0.02182 0.00040 0.00169 -0.00259 0.00780 0.01104 0.01342 0.02163 -0.00354 -0.00139 0.00048 -0.00071 -0.00052 0.00178 -0.00008 0.00091 0.00046 0.00377 0.00022 0.00053 0.00065 0.00043 0.00023 -0.00105 0.00010 0.00039 0.00033 -0.00763 -0.00216 -0.00126 0.00030 -0.00316 -0.02535 0.00038 0.01679 0.02063 0.00065 -0.00344 0.10885 0.00481 0.03323 0.02332 0.10912 0.02871 0.08906 0.03808 0.01046 -0.06727 -0.02304 0.05353 -0.02212 0.00037 -0.09974 -0.02906 0.18329 0.31511 0.05314 -0.16537 -0.68913 -0.22709 -0.01475 0.23213 1.07460 0.95606 1.50223 0.47153 0.19807 0.33508 0.24928 0.08543 -0.12055 0.06195 0.39747 -0.29911 0.15637 -0.24341 -0.45892 -0.46557 -0.03636 0.37594 -0.13393 -0.09580 -0.28274 0.03451 -0.00475 0.42609 -0.29483 -0.04567 0.64630 -0.90117 0.15710 -0.19700 0.63898 0.04386 0.34939 -0.09556 -0.02584 -0.24280 0.54127 0.14205 0.10487 -1.02760 -0.24227 0.61181 0.12957 -0.21499 -0.71390 -0.68818 0.48124 -0.10773 -1.07868 -1.45391 0.35236 -1.78438 0.06846 0.04630 -0.14735 -0.08197 -0.11863 -0.03741 -0.01284 -0.01593 0.08502 -0.06762 -0.06922 -0.14088 0.03266 0.01569 -0.00007 -0.01931 0.01362 0.01733 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74100 1.22743 0.97677 1.00873 1.06889 0.85298 1.79054 1.80594 1.80124 0.21206 0.20969 0.21071 0.60122 0.79753 0.73380 0.30674 0.76318 0.66903 1.17437 0.81403 0.76153 0.34330 0.91149 0.92501 0.76481 -0.12207 -0.22867 0.18353 1.17434 0.81403 0.74296 0.60998 0.86311 0.93932 0.81569 -0.01345 0.03176 0.24321 1.17436 0.81403 0.75349 0.52263 0.92536 0.93050 0.77884 0.11752 0.12889 0.24712 1.17436 0.81402 0.75289 0.52727 0.92257 0.93506 0.77730 0.08375 0.17879 0.24104 1.17438 0.81402 0.75640 0.50818 0.92445 0.93964 0.76099 -0.01676 0.17344 0.21690 1.17437 0.81403 0.75602 0.48899 0.92854 0.93034 0.76973 0.02105 0.08731 0.22624 1.17415 0.81430 0.72577 0.71497 0.88721 0.93842 0.93005 0.14588 0.24628 0.23172 1.17420 0.81437 0.72406 0.80823 0.93701 0.91255 0.88459 0.23502 0.20206 0.18785 0.52020 0.23873 0.52046 0.23942 0.51806 0.22414 0.51970 0.23291 0.51402 0.26166 0.51383 0.26155 0.51176 0.24946 0.51272 0.22981 0.50997 0.22055 0.50912 0.22942 -1.2653 -1.0736 1.3812 2.1591 -56.4087 -56.9624 -64.7792 -3.5499 3.7437 1.0001 2.9748 2.4210 -5.3957 -3.5499 3.7437 1.0001 -56.2511 -5.2145 6.4417 -24.4500 -12.1742 16.6394 -20.7525 -0.8778 1.1595 -1.1620 -1765.4030 -332.2688 -154.2372 -49.8009 63.0115 -20.0148 11.5463 24.2807 2.9428 -370.8926 -343.1290 -91.6528 2.8466 0.0924 -4.5843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.703196 0.000000 1.849680 2.853740 0.000000 4.155892 1.419100 2.448543 0.000000 4.156403 1.419414 2.448441 2.434972 0.000000 2.836778 2.466847 1.414000 1.413499 2.819595 0.000000 2.837917 2.466839 1.414182 2.819611 1.413161 2.444653 0.000000 6.221804 1.519064 4.372600 2.556931 2.556729 3.860402 3.860003 0.000000 1.894292 5.366662 2.853450 4.852774 4.833064 3.655753 3.630379 6.822751 0.000000 5.010153 2.179091 3.438495 1.096897 3.431728 2.173477 3.916480 2.761751 5.641784 0.000000 5.011011 2.179404 3.438447 3.431711 1.096931 3.916497 2.173184 2.761292 5.611878 4.342341 0.000000 2.954206 3.458862 2.173743 2.183629 3.914778 1.095201 3.435051 4.739145 3.710555 2.507849 5.011666 0.000000 2.956138 3.458917 2.174007 3.914856 2.183316 3.435107 1.095275 4.738615 3.667090 5.011710 2.507432 4.336085 0.000000 6.717349 2.181922 4.893891 3.425802 2.731334 4.614079 4.122585 1.104287 7.157032 3.748166 2.534436 5.565493 4.833314 0.000000 6.716201 2.181710 4.893407 2.717452 3.436382 4.113218 4.621592 1.104131 7.180217 2.508083 3.765650 4.819038 5.576884 1.787340 0.000000 6.677464 2.176424 4.867031 3.097153 3.071472 4.360224 4.341402 1.107487 7.520803 3.215020 3.170411 5.198874 5.170510 1.780475 1.780749 0.000000 2.495012 5.230757 3.025670 4.995580 4.508352 3.999624 3.369797 6.620472 1.100666 5.874482 5.124076 4.313496 3.222221 6.788301 7.051256 7.374515 0.000000 2.494611 5.236649 3.029620 4.539485 4.977849 3.407634 3.975958 6.626966 1.100640 5.169169 5.845078 3.285691 4.271752 7.021904 6.818509 7.393832 1.807940 0.000000 2.444387 6.441044 3.817544 5.886691 5.867674 4.622874 4.599385 7.910215 1.101647 6.643337 6.613598 4.536314 4.494613 8.247892 8.270105 8.581367 1.804228 1.804477 0.000000 3.7549505 0.7052984 0.6568962 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15096 LenC2= 2927 LenP2D= 10159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 9.31D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -708.188134236597 -708.251312798019 -0.063178561423 -708.379057163147 -0.127744365127 -708.376764775947 0.002292387200 -708.384567658311 -0.007802882365 -708.386201196243 -0.001633537932 -708.386209325955 -0.000008129712 -708.386211679309 -0.000002353354 -708.386323304720 -0.000111625412 -708.386323329818 -0.000000025097 -708.386323379271 -0.000000049453 -708.386323510642 -0.000000131372 -708.386323513390 -0.000000002748 -708.386323513432 -0.000000000042 -708.386323513426 0.000000000006 -708.386323513437 -0.000000000011 -708.386323513 16 7.062607195366e+02 -2.634735514451e+03 7.359099701549e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25683451. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.97822997e-01 -4.22392400e-01 5.43424944e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020596738 0.023377770 -0.024836609 -0.015033718 -0.001544867 0.004527553 0.000560908 -0.003359458 0.003779392 0.001711395 0.007361720 -0.001253322 0.004863116 -0.007501858 -0.001366885 0.000944271 0.013708633 0.000242466 -0.001075796 -0.012109438 -0.002723666 -0.007472674 -0.001598277 0.004692642 0.003328060 -0.013166427 0.015839093 -0.004684615 0.004042250 0.001744590 -0.003878274 -0.005258407 0.000079252 0.005466056 0.003497648 0.000711820 0.005571217 -0.003029937 -0.001830434 -0.003055368 -0.005731359 -0.000032427 -0.003989619 0.004780696 0.001661034 -0.007050661 0.000137176 -0.005192079 -0.000485026 -0.006359281 0.000681926 -0.001587255 0.000558893 0.005595874 0.005271245 0.002194524 -0.002320221 0.024836609 0.007616443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.394406893259 -708.394500064144 -0.000093170885 -708.394500766478 -0.000000702334 -708.394500830350 -0.000000063873 -708.394498497859 0.000002332491 -708.394498622364 -0.000000124505 -708.394498604037 0.000000018327 -708.394498627065 -0.000000023028 -708.394498627540 -0.000000000475 -708.394498627558 -0.000000000018 -708.394498627563 -0.000000000005 -708.394498627560 0.000000000004 -708.394498628 12 7.056077355985e+02 -2.613900779521e+03 7.259109551407e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25682434. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.073711 -9.930886 -9.920795 -9.913550 -9.910004 -9.909918 -9.907215 -9.907191 -9.895793 -7.674503 -5.698118 -5.693356 -5.682831 -0.784491 -0.723855 -0.681498 -0.677259 -0.623580 -0.569978 -0.550729 -0.516067 -0.441559 -0.417529 -0.404464 -0.380694 -0.376206 -0.376134 -0.372188 -0.352452 -0.343407 -0.326624 -0.305389 -0.301109 -0.274060 -0.228969 -0.216881 -0.187578 -0.045324 -0.041479 0.022497 0.030621 0.088468 0.092899 0.111994 0.117828 0.136672 0.141841 0.151343 0.158142 0.160317 0.167490 0.182220 0.186952 0.199365 0.222718 0.233851 0.246890 0.247770 0.265926 0.270951 0.280794 0.318087 0.322324 0.341434 0.344678 0.352958 0.362275 0.384394 0.397463 0.408865 0.409228 0.419874 0.432444 0.434309 0.467804 0.468627 0.490677 0.508579 0.541673 0.597937 0.621952 0.633656 0.642304 0.677368 0.717582 0.760814 0.774983 0.847872 0.887510 0.905421 0.939250 0.952415 0.962444 1.017038 1.034629 1.052154 1.069369 1.079085 1.082422 1.088968 1.167144 1.196004 1.266133 1.328306 1.454371 5.151855 5.177968 5.206262 7.438993 22.297293 22.516319 22.550714 22.569389 22.614206 22.655899 22.682409 22.779047 191.684266 121.096291 15.956328 15.956836 15.957110 15.954900 15.955351 15.954647 15.955671 15.956155 18.393061 17.453188 17.460486 17.474082 1.506154 1.701657 1.615443 1.606129 1.484706 1.855736 1.435509 1.477243 1.257941 1.257852 1.338253 1.081470 0.957376 1.132139 1.021640 1.366644 1.147618 1.271223 1.367354 1.348011 1.737702 1.131298 1.288803 1.891860 1.477454 1.358876 1.894418 2.167797 1.222148 1.401967 1.203095 1.119015 1.097007 1.064647 1.311804 1.120762 1.169682 0.932819 1.222234 1.180555 0.748465 1.202809 1.255182 1.390175 1.301846 1.102366 1.450403 1.255588 1.505105 1.569785 1.526396 1.943423 1.137359 1.617119 2.335117 1.600990 1.961915 1.961536 1.678261 1.663578 2.020863 1.800312 1.925202 1.992560 2.326674 2.315021 2.329399 3.459093 2.730401 2.734724 2.090498 2.266684 2.452642 2.661825 2.420726 3.106991 2.857376 2.967413 3.130201 3.058114 2.883682 3.017566 2.760889 2.533756 2.702578 2.660897 2.657430 2.499627 2.704037 2.532406 2.675924 2.931297 13.884108 13.835682 13.888788 29.741382 57.408359 57.407075 57.396652 57.408521 57.399602 57.384030 57.395056 57.382059 495.215892 7.056077355985D+02 PT1212.900S Sat Jun 3 13:05:23 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C C C 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74104 1.22735 0.97775 1.00830 1.07276 0.87170 1.78931 1.81136 1.79452 0.21256 0.20926 0.21202 0.58017 0.86104 0.64332 0.33504 0.93377 0.54640 1.17444 0.81407 0.76010 0.38738 0.89684 0.90302 0.76489 -0.11652 -0.19010 0.16017 1.17445 0.81405 0.74048 0.62455 0.83478 0.91755 0.80979 0.01729 0.05528 0.22501 1.17440 0.81407 0.75315 0.54004 0.91189 0.91224 0.78468 0.09674 0.13920 0.24904 1.17440 0.81407 0.75300 0.54051 0.91145 0.91664 0.78106 0.08844 0.15950 0.23118 1.17443 0.81405 0.75714 0.52012 0.91364 0.92057 0.76622 -0.01222 0.16046 0.21139 1.17443 0.81405 0.75707 0.51937 0.91451 0.91434 0.77184 -0.00638 0.13479 0.23068 1.17420 0.81433 0.72372 0.72975 0.87285 0.93389 0.92440 0.14693 0.25036 0.23310 1.17430 0.81438 0.72336 0.81290 0.92366 0.93860 0.81898 0.22833 0.24707 0.16003 0.51576 0.25241 0.51572 0.25258 0.51393 0.23418 0.51395 0.23458 0.50978 0.26465 0.51003 0.26473 0.50652 0.25550 0.50792 0.22841 0.50787 0.22819 0.50701 0.23972 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C C C H H H H H H H H H H 0.172326 0.445701 -0.213228 -0.375445 -0.370253 -0.225813 -0.224695 -0.803524 -0.841609 0.231830 0.231692 0.251889 0.251463 0.225572 0.225243 0.237976 0.263670 0.263931 0.253275 0.00000 -5.86214678e-01 -2.17942488e-01 6.55981591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4900 -0.5540 1.6673 2.3037 -56.0088 -57.6511 -64.6333 -1.2971 4.5140 2.1148 3.4223 1.7799 -5.2022 -1.2971 4.5140 2.1148 -63.5566 10.2031 16.5546 -25.3536 -2.0084 23.0085 -21.5109 5.0644 5.8698 -1.6521 -1836.6763 -304.5269 -212.6452 -27.0166 85.0539 -10.7645 -7.9596 37.2361 -21.8557 -379.9668 -368.6574 -90.6000 -5.0681 11.1632 -4.6092 0 -708.3944986 3.196E-9 2.54E-5 2.5443972,1.3233369,-3.8677341,-0.9643421,3.3560133,1.5723139 C01 [X(C8H10S1)] -0.5862147 -0.2179425 0.6559816 @ -0.000037149 -0.000025499 -0.000021379 -0.000019037 0.000011588 0.000010266 0.000107751 0.000071280 -0.000000289 0.000021303 -0.000009740 0.000005920 0.000034243 -0.000001899 -0.000022537 -0.000072621 -0.000028174 -0.000001415 -0.000067083 -0.000017402 0.000015127 -0.000014291 0.000000038 0.000003328 0.000015305 0.000016658 0.000023887 -0.000001747 0.000007975 0.000002205 0.000006167 -0.000011762 -0.000000295 0.000012564 0.000007266 0.000012540 0.000012397 -0.000007923 -0.000011487 0.000006992 -0.000014460 -0.000003298 0.000004319 0.000009518 -0.000002426 0.000000980 -0.000005699 -0.000007827 -0.000015806 -0.000000168 -0.000009262 -0.000008186 -0.000005416 0.000014003 0.000013899 0.000003819 -0.000007061 128.1506 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000069334 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.1506 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25555.inp" -scrdir="/scratch/" chk=000069334-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 000069334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000203 0.000038 0.113046 0.038891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.074535e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 473.9875786776 118 268 118 37 37 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.703195 0.000000 1.849680 2.853740 0.000000 4.155891 1.419100 2.448542 0.000000 4.156403 1.419414 2.448441 2.434972 0.000000 2.836778 2.466846 1.414000 1.413498 2.819596 0.000000 2.837917 2.466839 1.414182 2.819611 1.413161 2.444654 0.000000 6.221805 1.519065 4.372600 2.556932 2.556729 3.860402 3.860004 0.000000 1.894292 5.366662 2.853450 4.852775 4.833065 3.655754 3.630379 6.822751 0.000000 5.010152 2.179091 3.438495 1.096897 3.431729 2.173477 3.916480 2.761751 5.641784 0.000000 5.011011 2.179404 3.438448 3.431711 1.096931 3.916498 2.173184 2.761292 5.611879 4.342341 0.000000 2.954205 3.458862 2.173742 2.183628 3.914778 1.095201 3.435051 4.739146 3.710555 2.507848 5.011666 0.000000 2.956138 3.458918 2.174008 3.914856 2.183316 3.435108 1.095275 4.738616 3.667091 5.011710 2.507433 4.336085 0.000000 6.717348 2.181922 4.893891 3.425802 2.731334 4.614079 4.122584 1.104287 7.157032 3.748166 2.534435 5.565492 4.833314 0.000000 6.716200 2.181710 4.893407 2.717452 3.436382 4.113218 4.621592 1.104130 7.180217 2.508083 3.765649 4.819038 5.576884 1.787340 0.000000 6.677464 2.176424 4.867031 3.097153 3.071473 4.360224 4.341403 1.107488 7.520804 3.215020 3.170411 5.198874 5.170510 1.780476 1.780749 0.000000 2.495012 5.230757 3.025669 4.995580 4.508352 3.999624 3.369797 6.620472 1.100666 5.874482 5.124076 4.313496 3.222220 6.788300 7.051255 7.374515 0.000000 2.494611 5.236649 3.029619 4.539485 4.977850 3.407634 3.975958 6.626967 1.100640 5.169169 5.845079 3.285691 4.271752 7.021904 6.818509 7.393832 1.807940 0.000000 2.444387 6.441043 3.817544 5.886690 5.867674 4.622874 4.599385 7.910215 1.101646 6.643337 6.613598 4.536314 4.494613 8.247892 8.270105 8.581367 1.804228 1.804477 0.000000 C8H10S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 3.7549497 0.7052984 0.6568962 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= 3081 NPrTT= 15096 LenC2= 2927 LenP2D= 10159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 9.31D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -708.215424205105 -708.269099597763 -0.053675392659 -708.388019630194 -0.118920032430 -708.388984607915 -0.000964977722 -708.393974377065 -0.004989769150 -708.394554476333 -0.000580099268 -708.394571391093 -0.000016914760 -708.394573913198 -0.000002522105 -708.394485315023 0.000088598176 -708.394485562800 -0.000000247777 -708.394485518659 0.000000044141 -708.394485599633 -0.000000080974 -708.394485600503 -0.000000000870 -708.394485600619 -0.000000000117 -708.394485600679 -0.000000000059 -708.394485600662 0.000000000017 -708.394485601 16 7.056077980733e+02 -2.613900820436e+03 7.259109580842e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25682630. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25676025. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.99D-15 1.67D-09 XBig12= 2.43D+02 1.06D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 4.53D+01 1.39D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 2.61D-01 6.67D-02. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 6.95D-05 1.02D-03. 36 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 1.23D-08 1.51D-05. 4 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 9.73D-13 9.92D-08. 1 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 4.88D-16 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 269 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.239 -0.054 92.484 0.743 0.136 63.269 244.363 0.041 186.321 -6.193 0.528 103.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT446.500S Sat Jun 3 13:07:23 2017 -88.07370 -9.93089 -9.92080 -9.91355 -9.91001 -9.90992 -9.90722 -9.90720 -9.89579 -7.67449 -5.69811 -5.69335 -5.68282 -0.78449 -0.72385 -0.68150 -0.67726 -0.62358 -0.56998 -0.55073 -0.51607 -0.44155 -0.41753 -0.40447 -0.38069 -0.37621 -0.37614 -0.37219 -0.35245 -0.34341 -0.32663 -0.30539 -0.30111 -0.27406 -0.22897 -0.21688 -0.18757 -0.04533 -0.04148 0.02250 0.03062 0.08847 0.09289 0.11199 0.11783 0.13667 0.14185 0.15134 0.15815 0.16032 0.16749 0.18222 0.18695 0.19935 0.22272 0.23383 0.24689 0.24777 0.26593 0.27095 0.28078 0.31809 0.32225 0.34143 0.34467 0.35295 0.36228 0.38438 0.39748 0.40887 0.40921 0.41988 0.43245 0.43430 0.46781 0.46862 0.49069 0.50859 0.54168 0.59794 0.62195 0.63367 0.64229 0.67738 0.71757 0.76083 0.77498 0.84788 0.88751 0.90542 0.93924 0.95242 0.96244 1.01704 1.03463 1.05215 1.06937 1.07908 1.08242 1.08897 1.16714 1.19596 1.26612 1.32831 1.45437 5.15187 5.17797 5.20626 7.43900 22.29729 22.51632 22.55071 22.56938 22.61421 22.65590 22.68240 22.77904 191.68428 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C C C H H H H H H H H H H 0.172321 0.445826 -0.213198 -0.375541 -0.370345 -0.225827 -0.224644 -0.803533 -0.841628 0.231853 0.231735 0.251897 0.251435 0.225569 0.225234 0.237973 0.263665 0.263935 0.253272 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S C C C C C C C C 0.172321 0.445826 -0.213198 -0.143688 -0.138610 0.026070 0.026791 -0.114757 -0.060757 0.00000 -6.10785012e-01 -2.56492308e-02 6.69117278e-01 1.46239069e+02 -5.38541663e-02 9.24842461e+01 7.43052375e-01 1.36087342e-01 6.32688345e+01 -14.8823 -11.1162 -5.8003 0.0024 0.0027 0.0033 6.5349 14.4619 83.9034 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.4414 -4.7656 83.8857 137.9936 176.4693 233.4049 320.8792 357.5866 365.6653 409.1489 504.3549 605.6193 631.4443 643.1260 714.7544 787.5903 823.7549 849.4701 956.7709 963.3043 976.4982 985.3531 987.5314 1003.8753 1047.9258 1076.8215 1111.5133 1184.7676 1219.1807 1290.3581 1339.0280 1360.3966 1390.4503 1397.6540 1443.9720 1460.4105 1470.1158 1473.9916 1479.2060 1576.3207 1604.2588 2976.2472 3006.8956 3057.6747 3086.3131 3121.7469 3123.7420 3130.0654 3132.0021 3150.8450 3155.9935 3.0201 1.0722 3.4392 1.0336 3.4281 4.5575 4.5469 2.8008 6.8982 2.8474 2.6306 5.4442 6.9758 7.1537 3.2678 4.9785 1.3707 1.2426 1.3015 1.1725 1.3823 1.4039 1.2837 4.0809 1.5694 2.9243 1.3083 1.1280 2.9087 1.2924 1.1315 5.0123 3.1970 1.2247 1.0569 1.0563 1.0900 1.0545 2.4929 6.2368 6.2402 1.0387 1.0278 1.0949 1.0998 1.0886 1.0886 1.1061 1.1037 1.0954 1.0967 0.0002 0.0000 0.0143 0.0116 0.0629 0.1463 0.2758 0.2110 0.5434 0.2808 0.3943 1.1765 1.6388 1.7433 0.9836 1.8195 0.5480 0.5283 0.7020 0.6411 0.7766 0.8031 0.7376 2.4231 1.0154 1.9978 0.9523 0.9329 2.5473 1.2678 1.1953 5.4654 3.6417 1.4095 1.2984 1.3274 1.3880 1.3499 3.2138 9.1306 9.4624 5.4208 5.4754 6.0315 6.1724 6.2505 6.2585 6.3850 6.3787 6.4074 6.4360 1.8722 0.3216 1.1952 0.0489 0.7004 0.1490 0.3408 0.5830 0.4634 0.0012 30.7712 0.5613 0.0010 0.4209 1.1231 1.9293 53.7716 0.0096 1.6996 5.4857 0.0489 0.3075 23.6637 12.8130 20.8460 0.8434 11.2937 2.4837 2.5152 0.4665 0.5976 0.0089 2.4697 11.7995 18.2271 9.9044 14.4799 13.2251 40.7242 0.1940 2.6179 34.0691 33.2049 22.6611 17.9298 12.1975 17.7810 17.6922 14.9729 21.9060 0.3876 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.04 0.01 -0.12 0.04 0.01 0.11 -0.04 0.04 -0.11 0.04 0.04 0.11 0.00 -0.04 0.00 0.00 -0.29 -0.01 -0.08 0.00 -0.20 0.08 0.00 0.20 -0.07 0.05 -0.18 0.07 0.05 0.18 0.05 0.07 0.20 -0.05 0.06 -0.20 0.00 -0.30 0.01 -0.05 -0.38 -0.20 0.04 -0.39 0.17 0.00 -0.34 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 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