Gaussian 09 GINC-KIMIK2026 CBGUSER 000286752 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.1728999999999 0 1 AuxInfo=1/0/N:9,8,12,11,15,14,7,13,10,5,6,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:21SOO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4;s2;s7;s7;s2s6;s8s10;s9;s1s5s12;s1;s5s14;s8;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10974.inp" -scrdir="/scratch/" chk=000286752.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 2 3 4 5 5 6 7 7 8 8 9 9 10 11 12 12 14 14 15 13 14 7 10 6 6 13 15 10 8 9 11 16 12 17 11 18 13 19 15 20 21 1.7747 1.73 1.4019 1.4044 1.2205 1.2159 1.3225 1.4064 1.4538 1.386 1.445 1.4277 1.0759 1.3463 1.1018 1.3808 1.0794 1.4493 1.0992 1.3686 1.0772 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 13 3 3 4 2 2 8 7 7 11 7 7 12 2 2 6 8 8 10 9 9 13 1 1 5 1 1 15 5 5 14 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 14 10 15 4 10 10 8 9 9 11 16 16 12 17 17 6 11 11 10 18 18 13 19 19 5 12 12 15 20 20 14 21 21 90.4995 104.7355 111.8247 125.9936 116.174 117.8323 110.5087 116.084 133.4073 107.2238 127.0565 125.7196 123.612 114.9705 121.4175 114.8066 111.3737 133.8197 106.1582 126.8303 127.0115 122.3215 121.1982 116.4803 112.3544 119.88 127.7657 109.7295 122.0535 128.217 115.5919 117.4602 126.9479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 10 10 7 7 15 15 13 13 3 3 4 4 2 2 9 9 2 2 8 8 7 7 16 16 7 7 17 17 2 2 6 6 9 9 19 19 1 1 20 20 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 13 13 14 14 7 7 10 10 13 13 15 15 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 5 12 15 20 8 9 6 11 1 12 14 21 2 11 2 11 11 16 11 16 12 17 12 17 10 18 10 18 13 19 13 19 8 18 8 18 1 5 1 5 5 21 5 21 -0.001 179.9993 0.0006 -179.9996 -0.0018 179.9942 179.9955 0.0022 0.0011 -179.9993 -0.0006 -179.9976 179.9618 -0.0468 -0.0394 179.952 0.0008 -179.9995 -179.9942 0.0054 -0.1673 179.8385 179.8276 -0.1667 0.0005 179.9965 -179.9991 -0.0032 -179.9987 0.0047 -0.0048 179.9987 -0.0017 -179.9976 -179.9933 0.0108 -179.8343 0.1661 0.1625 -179.8372 -0.0002 179.9965 -179.9999 -0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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= 5671 NPrTT= 29252 LenC2= 4842 LenP2D= 16148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.64D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00980 0.01437 0.01494 0.01578 0.01590 0.01636 0.01786 0.01849 0.01958 0.02026 0.02088 0.02129 0.02136 0.02162 0.02187 0.02303 0.02799 0.09854 0.14114 0.14417 0.16000 0.16002 0.16036 0.16062 0.19016 0.21178 0.22011 0.22267 0.22812 0.23349 0.24905 0.24985 0.25038 0.25174 0.26340 0.28445 0.30656 0.33485 0.33774 0.34398 0.35124 0.36084 0.36414 0.36500 0.38691 0.38915 0.39637 0.40914 0.43205 0.45401 0.46499 0.47435 0.50677 0.52662 0.57376 0.67807 0.96250 RFO step: Lambda=-1.98701013D-06. 1 2 0.00052692 0.00000036 0.00000645 0.00000645 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 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 3.50240 3.37147 2.67852 2.64259 2.45822 2.44401 2.52616 2.62554 2.70796 2.66007 2.70998 2.69993 2.05610 2.60600 2.07012 2.63332 2.05333 2.72776 2.07071 2.63082 2.05503 2.06077 1.52460 1.84786 1.96009 2.18578 2.02347 2.07393 1.90103 2.07028 2.31188 1.88153 2.18754 2.21411 2.16942 2.03423 2.07954 2.06015 1.94151 2.28152 1.85285 2.23990 2.19044 2.13906 2.08633 2.05779 1.97476 2.09182 2.21661 1.93637 2.10403 2.24278 2.02895 2.07898 2.17526 0.00019 -3.14153 -0.00018 3.14151 0.00005 -3.14156 3.14156 -0.00005 -0.00014 3.14159 -0.00001 -3.14153 3.14050 -0.00107 0.00093 -3.14065 -0.00003 3.14158 3.14158 0.00001 -0.00001 3.14157 3.14155 -0.00005 0.00000 -3.14157 3.14157 0.00000 3.14157 0.00001 -0.00001 -3.14158 0.00003 -3.14158 -3.14158 -0.00001 -3.14144 0.00001 0.00013 3.14157 0.00016 -3.14151 -3.14155 -0.00003 0.00038 0.00001 -0.00002 -0.00002 0.00051 0.00053 -0.00013 -0.00008 -0.00037 0.00009 -0.00010 -0.00006 0.00001 0.00007 -0.00001 0.00002 0.00000 -0.00013 0.00000 0.00004 0.00002 0.00000 -0.00007 0.00002 0.00009 -0.00002 0.00000 0.00003 -0.00003 0.00007 -0.00004 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00001 0.00008 0.00000 -0.00008 0.00000 0.00006 -0.00006 0.00000 -0.00002 0.00001 -0.00006 -0.00005 0.00010 0.00004 0.00000 -0.00005 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00011 0.00010 -0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00077 0.00081 0.00028 -0.00050 0.00103 0.00091 0.00001 -0.00035 -0.00182 0.00016 -0.00042 -0.00039 -0.00007 0.00038 0.00001 0.00028 -0.00010 -0.00029 -0.00002 -0.00027 -0.00010 0.00007 0.00009 -0.00009 0.00056 -0.00049 0.00024 0.00014 -0.00002 0.00013 -0.00011 -0.00002 -0.00034 0.00035 0.00009 0.00024 -0.00033 0.00049 0.00014 -0.00063 -0.00001 0.00029 -0.00028 -0.00008 -0.00032 0.00040 -0.00058 0.00027 0.00031 -0.00027 -0.00024 0.00051 0.00020 0.00049 -0.00069 -0.00016 -0.00007 0.00015 0.00006 -0.00005 -0.00001 0.00003 0.00004 0.00012 0.00003 0.00000 -0.00006 0.00094 0.00092 -0.00085 -0.00087 0.00004 0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00009 0.00009 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00012 -0.00002 -0.00011 -0.00001 -0.00013 -0.00006 -0.00003 0.00003 0.00128 -0.00062 -0.00026 0.00030 0.00026 0.00031 -0.00039 -0.00011 -0.00016 0.00021 0.00001 -0.00010 0.00011 -0.00009 -0.00003 0.00012 0.00010 -0.00019 0.00000 0.00038 0.00015 -0.00005 -0.00043 0.00022 -0.00004 -0.00013 -0.00001 0.00014 -0.00012 0.00008 0.00005 0.00008 -0.00019 0.00011 -0.00015 0.00003 0.00013 0.00024 -0.00024 0.00000 0.00007 0.00036 -0.00043 0.00006 0.00015 -0.00021 0.00014 -0.00055 0.00041 0.00050 0.00001 -0.00050 -0.00017 -0.00009 0.00027 -0.00015 -0.00009 0.00015 0.00006 -0.00001 -0.00002 0.00000 0.00001 0.00011 0.00004 0.00002 -0.00004 0.00011 0.00010 -0.00009 -0.00010 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00003 0.00004 -0.00014 -0.00007 -0.00003 0.00003 0.00205 0.00019 0.00002 -0.00019 0.00128 0.00122 -0.00038 -0.00046 -0.00198 0.00037 -0.00041 -0.00048 0.00003 0.00030 -0.00001 0.00040 0.00000 -0.00048 -0.00002 0.00011 0.00005 0.00002 -0.00034 0.00012 0.00052 -0.00058 0.00027 0.00031 -0.00015 0.00021 -0.00006 0.00006 -0.00053 0.00047 -0.00007 0.00027 -0.00020 0.00073 -0.00010 -0.00063 0.00006 0.00065 -0.00071 -0.00002 -0.00017 0.00019 -0.00045 -0.00028 0.00072 0.00023 -0.00024 0.00000 0.00003 0.00040 -0.00043 -0.00031 -0.00016 0.00030 0.00012 -0.00006 -0.00003 0.00003 0.00005 0.00022 0.00006 0.00002 -0.00010 0.00105 0.00102 -0.00094 -0.00096 0.00004 0.00002 0.00001 -0.00001 0.00004 0.00003 0.00007 0.00007 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00016 0.00001 -0.00014 0.00003 -0.00026 -0.00013 -0.00006 0.00007 3.50445 3.37166 2.67854 2.64240 2.45950 2.44523 2.52578 2.62508 2.70598 2.66044 2.70958 2.69945 2.05613 2.60630 2.07011 2.63373 2.05333 2.72728 2.07069 2.63093 2.05509 2.06079 1.52426 1.84799 1.96062 2.18520 2.02374 2.07425 1.90088 2.07049 2.31182 1.88159 2.18701 2.21458 2.16935 2.03450 2.07934 2.06088 1.94141 2.28089 1.85291 2.24055 2.18973 2.13904 2.08616 2.05799 1.97431 2.09154 2.21733 1.93661 2.10379 2.24278 2.02897 2.07938 2.17483 -0.00012 3.14149 0.00012 -3.14155 -0.00001 3.14159 3.14159 0.00000 0.00009 -3.14153 0.00001 3.14156 3.14155 -0.00005 -0.00001 3.14157 0.00001 -3.14159 -3.14159 0.00000 0.00002 -3.14158 -3.14157 0.00002 0.00000 -3.14158 3.14159 0.00001 3.14158 0.00000 0.00000 -3.14158 0.00000 3.14158 -3.14159 0.00000 3.14159 0.00002 -0.00001 -3.14158 -0.00011 3.14154 3.14157 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000530 0.000101 0.002510 0.000527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.112105e-06 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 2 3 4 5 5 6 7 7 8 8 9 9 10 11 12 12 14 14 15 13 14 7 10 6 6 13 15 10 8 9 11 16 12 17 11 18 13 19 15 20 21 1.8534 1.7841 1.4174 1.3984 1.3008 1.2933 1.3368 1.3894 1.433 1.4076 1.4341 1.4287 1.088 1.379 1.0955 1.3935 1.0866 1.4435 1.0958 1.3922 1.0875 1.0905 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 7 13 3 3 4 2 2 8 7 7 11 7 7 12 2 2 6 8 8 10 9 9 13 1 1 5 1 1 15 5 5 14 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 14 10 15 4 10 10 8 9 9 11 16 16 12 17 17 6 11 11 10 18 18 13 19 19 5 12 12 15 20 20 14 21 21 87.3533 105.8748 112.3051 125.2359 115.9363 118.8277 108.9209 118.6183 132.4608 107.8036 125.337 126.8594 124.2984 116.5527 119.1489 118.0381 111.2405 130.7214 106.1602 128.3368 125.5029 122.5591 119.538 117.9029 113.1454 119.8522 127.0024 110.9461 120.5522 128.5017 116.2501 119.1168 124.6331 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 14 13 13 10 10 7 7 15 15 13 13 3 3 4 4 2 2 9 9 2 2 8 8 7 7 16 16 7 7 17 17 2 2 6 6 9 9 19 19 1 1 20 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 13 13 14 14 7 7 10 10 13 13 15 15 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 5 12 15 20 8 9 6 11 1 12 14 21 2 11 2 11 11 16 11 16 12 17 12 17 10 18 10 18 13 19 13 19 8 18 8 18 1 5 1 5 5 21 5 0.0108 180.0035 -0.0105 -180.0047 0.0029 180.0016 179.9979 -0.0028 -0.0079 -180.0001 -0.0006 180.0037 179.9375 -0.0616 0.0531 180.054 -0.002 -180.0007 -180.0005 0.0008 -0.0008 -180.001 -180.0024 -0.0027 0.0003 -179.9987 179.999 0.0 179.9989 0.0007 -0.0009 -179.9991 0.0016 180.0006 -179.9993 -0.0003 180.009 0.0007 0.0072 -180.0011 0.009 180.0045 180.0026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1728999999999 AuxInfo=1/0/N:9,8,12,11,15,14,7,13,10,5,6,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:21SOO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4;s2;s7;s7;s2s6;s8s10;s9;s1s5s12;s1;s5s14;s8;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.346768 0.000000 8.636134 3.504442 0.000000 6.905380 2.618350 2.170812 0.000000 2.585280 5.190496 8.693001 7.474244 0.000000 7.422395 2.408134 1.220483 1.215944 7.582085 0.000000 5.250621 1.401874 4.495591 3.991270 4.425368 3.574802 0.000000 6.589568 2.290822 4.281100 4.469902 5.475896 3.689504 1.386043 0.000000 4.060231 2.415480 5.831930 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0.09160 -0.10625 0.00269 0.01812 -0.04140 -0.02304 -0.03109 -0.00152 -0.00569 0.02700 -0.01125 -0.06198 0.00683 0.01200 -0.00240 0.01940 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.22733 0.97779 1.00710 1.09525 0.83735 1.79218 1.79997 1.80496 0.21087 0.20933 0.20958 0.63157 0.73553 0.78607 0.28456 0.50453 0.81437 1.13241 0.85920 0.96163 0.89455 1.01963 1.16982 1.22956 0.21283 0.31223 0.44279 1.13261 0.85893 0.98253 0.91028 0.93734 1.34985 1.06060 0.17510 0.42270 0.35828 1.13261 0.85890 0.98446 0.90793 1.30483 0.99175 1.04958 0.38226 0.20550 0.35234 1.15976 0.83033 0.88748 0.75281 0.93327 1.12117 0.86740 -0.01716 0.23112 0.28209 1.15945 0.83059 0.89910 0.53938 0.99406 0.99915 1.00719 0.08192 0.13162 0.29153 1.17446 0.81387 0.78133 0.33022 0.93016 0.77176 0.83470 -0.13905 -0.11309 0.20287 1.17429 0.81418 0.75171 0.52571 0.88706 0.96031 0.80547 0.03149 0.16797 0.25502 1.17433 0.81401 0.75458 0.53359 0.89889 0.96583 0.77227 0.05519 0.11826 0.21894 1.17435 0.81406 0.77905 0.26637 0.71522 0.89363 0.92827 -0.01398 0.00377 0.20937 1.17435 0.81417 0.75821 0.50380 0.96049 0.89849 0.77428 0.13523 0.06940 0.22261 1.17435 0.81403 0.75601 0.50722 0.90180 0.96287 0.76367 -0.03865 0.06994 0.21564 1.17442 0.81394 0.76503 0.57446 0.94267 0.82149 0.82569 -0.06671 0.12745 0.26895 1.17435 0.81418 0.76566 0.57255 0.90687 0.91507 0.82780 0.14553 0.08525 0.29917 1.17443 0.81419 0.77340 0.41038 0.86717 0.92623 0.79933 0.10840 0.12050 0.21961 0.51324 0.20689 0.50491 0.21341 0.50830 0.19870 0.50799 0.21307 0.50760 0.20707 0.51200 0.22029 -4.2636 -3.2764 0.0034 5.3771 -90.9897 -90.6436 -94.6694 -18.4664 0.0074 0.0650 1.1112 1.4573 -2.5685 -18.4664 0.0074 0.0650 -133.4527 -64.9818 1.2984 24.3661 -38.3336 0.7339 44.6411 -6.0204 0.4038 0.1251 -5802.4627 -903.5603 -98.8108 -158.8638 4.6706 78.5855 -0.0567 4.4781 -0.6583 -1160.0517 -1080.4787 -181.2384 0.5779 1.4646 73.0641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1728999999999 AuxInfo=1/0/N:9,8,12,11,15,14,7,13,10,5,6,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:21SOO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4;s2;s7;s7;s2s6;s8s10;s9;s1s5s12;s1;s5s14;s8;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.493145 0.000000 8.915888 3.584878 0.000000 7.174911 2.715815 2.303500 0.000000 2.677640 5.253151 8.824095 7.667151 0.000000 7.631736 2.427525 1.300832 1.293314 7.674354 0.000000 5.342337 1.417410 4.560019 4.104268 4.425730 3.599634 0.000000 6.698210 2.298798 4.269535 4.553729 5.476141 3.670768 1.407648 0.000000 4.163219 2.452092 5.916116 5.113985 2.991668 4.853618 1.434062 2.600681 0.000000 6.890610 1.398399 2.318668 2.348057 6.535354 1.432992 2.246981 2.256410 3.600641 0.000000 7.547170 2.304188 2.913248 3.686150 6.689388 2.569188 2.291860 1.428742 3.709294 1.393495 0.000000 2.860422 2.891959 6.470687 5.181322 2.488628 5.264347 2.487381 3.838897 1.379036 4.258867 4.732061 0.000000 1.853390 4.335412 7.912406 6.541344 1.336786 6.697054 3.814627 5.074702 2.475461 5.699046 6.099752 1.443470 0.000000 1.784107 6.792083 10.336080 8.768423 2.362097 9.085417 6.324374 7.552584 4.955728 8.175724 8.611750 3.924755 2.512510 0.000000 2.626219 6.525060 10.109527 8.805381 1.389377 8.923052 5.788327 6.864853 4.357098 7.847130 8.064170 3.662414 2.264332 1.392169 0.000000 7.168130 3.346438 5.169349 5.633061 5.560255 4.700884 2.221933 1.088040 3.009896 3.313127 2.256127 4.370209 5.418248 7.793858 6.935014 0.000000 4.544038 3.423553 6.712768 6.129427 2.688460 5.748054 2.158953 2.874637 1.095462 4.404983 4.206986 2.138557 2.701974 4.946041 4.067744 2.872288 0.000000 8.632756 3.345721 2.814483 4.225424 7.700135 2.966226 3.350203 2.268887 4.744124 2.209328 1.086575 5.811113 7.164770 9.674303 9.083173 2.755451 5.140793 0.000000 2.948901 2.562195 5.980101 4.398673 3.430329 4.707937 2.737144 4.143237 2.142993 3.953238 4.732282 1.095775 2.182827 4.395163 4.436526 4.882833 3.108827 5.814304 0.000000 2.517562 7.813379 11.328748 9.674627 3.405893 10.063186 7.398034 8.637518 6.039081 9.204819 9.681445 4.972969 3.583414 1.087477 2.237349 8.879305 6.026503 10.748134 5.355731 0.000000 3.686808 7.396522 10.965923 9.776987 2.143383 9.816905 6.529190 7.480604 5.100392 8.672002 8.759381 4.599085 3.268930 2.202947 1.090514 7.407422 4.612390 9.737354 5.451552 2.689323 0.000000 1.5168527 0.1970116 0.1743648 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= 165 166 166 166 166 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 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= 5671 NPrTT= 29252 LenC2= 4805 LenP2D= 15994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.73D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1078.30663185113 -1078.06994743015 0.236684420979 -1078.58664768102 -0.516700250871 -1078.64198319411 -0.055335513085 -1078.68599413527 -0.044010941167 -1078.69918929316 -0.013195157885 -1078.71322156090 -0.014032267738 -1078.71466092330 -0.001439362400 -1078.71477354265 -0.000112619353 -1078.71478483904 -0.000011296389 -1078.71487544432 -0.000090605283 -1078.71487451305 0.000000931270 -1078.71487572414 -0.000001211087 -1078.71487561083 0.000000113307 -1078.71487574273 -0.000000131899 -1078.71487574981 -0.000000007080 -1078.71487575071 -0.000000000899 -1078.71487575073 -0.000000000022 -1078.71487575073 0.000000000004 -1078.71487575 19 1.075682761197e+03 -4.478387454768e+03 1.352965604594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67743483e+00 -1.28902513e+00 1.34615488e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.012328125 0.048295925 0.000033388 0.011028444 -0.002756083 0.000000610 0.098810622 -0.025142136 -0.000067823 -0.042224280 0.092747545 0.000041321 -0.015754333 -0.017976358 -0.000009793 -0.047893932 -0.063529378 0.000017980 -0.025291020 0.006953791 0.000028742 0.007596280 -0.002400002 -0.000040539 0.020166776 -0.031732607 -0.000098158 -0.006412632 0.008707142 0.000015652 0.003756242 -0.001715605 0.000006525 -0.018757901 0.022970029 0.000076701 0.011070485 -0.005615733 -0.000000930 -0.014862753 0.001208650 0.000016009 0.012585073 -0.028183093 -0.000037161 -0.003715221 -0.007729578 0.000001061 -0.001402198 0.005377325 0.000042976 0.005635069 -0.000825347 -0.000007534 0.001047739 -0.003116626 -0.000031825 -0.005057011 0.004096179 0.000008870 -0.002653575 0.000365958 0.000003928 0.098810622 0.023570383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1078.73549768772 -1078.73632205366 -0.000824365947 -1078.73612865879 0.000193394870 -1078.73634318591 -0.000214527121 -1078.73636124603 -0.000018060119 -1078.73636554663 -0.000004300601 -1078.73644988538 -0.000084338749 -1078.73644975208 0.000000133307 -1078.73644990290 -0.000000150829 -1078.73645004613 -0.000000143226 -1078.73645005510 -0.000000008974 -1078.73645005590 -0.000000000795 -1078.73645005618 -0.000000000281 -1078.73645005619 -0.000000000005 -1078.73645005618 0.000000000005 -1078.73645006 15 1.074764488352e+03 -4.446057408213e+03 1.337440918830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.145824 -18.870263 -18.798870 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74109 1.22727 0.97863 1.00680 1.09824 0.85774 1.79143 1.79818 1.80502 0.21123 0.21000 0.20988 0.61761 0.70696 0.78166 0.32029 0.52340 0.83113 1.13240 0.85923 0.96087 0.89299 1.01101 1.17416 1.23147 0.20425 0.32226 0.44231 1.13278 0.85882 0.99171 0.93568 0.89896 1.31810 1.06170 0.20563 0.43340 0.38143 1.13279 0.85879 0.99385 0.93419 1.31734 0.91385 1.04574 0.42140 0.21048 0.37287 1.15977 0.83032 0.88945 0.75202 0.94569 1.10271 0.87023 -0.00799 0.21975 0.28531 1.15960 0.83055 0.88992 0.62997 0.97054 0.97036 0.98980 0.08824 0.10947 0.31292 1.17449 0.81389 0.78113 0.34204 0.92498 0.76487 0.83178 -0.14073 -0.10554 0.20599 1.17433 0.81418 0.75234 0.53704 0.88577 0.95176 0.79507 0.02951 0.16160 0.25525 1.17434 0.81404 0.75492 0.53903 0.89835 0.96024 0.76901 0.04895 0.12149 0.22520 1.17434 0.81412 0.77887 0.24778 0.72344 0.89382 0.92134 -0.03148 0.00336 0.20218 1.17437 0.81417 0.75942 0.51108 0.95894 0.89358 0.76792 0.12762 0.07542 0.22126 1.17437 0.81405 0.75706 0.51861 0.90123 0.95680 0.75455 -0.04168 0.08036 0.21914 1.17453 0.81394 0.76389 0.58939 0.93087 0.79515 0.81387 -0.06799 0.12426 0.26659 1.17446 0.81418 0.76454 0.59558 0.89502 0.88924 0.81030 0.16383 0.07696 0.30263 1.17444 0.81422 0.77454 0.41270 0.86815 0.92242 0.79587 0.10000 0.11302 0.22058 0.50824 0.21845 0.50656 0.20826 0.50424 0.20098 0.50916 0.21101 0.50414 0.21972 0.51046 0.22459 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 O O O N N C C C C C C C C C H H H H H H 0.283426 -0.230960 -0.218214 -0.201276 -0.047275 0.048615 0.407100 -0.356848 -0.305561 0.272245 -0.303793 -0.134484 -0.204486 -0.486745 -0.195946 0.273315 0.285174 0.294787 0.279828 0.276142 0.264957 0.00000 -2.15929137e+00 -1.44183315e+00 9.16328293e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4884 -3.6648 0.0023 6.5995 -93.9791 -90.7645 -95.3202 -18.4543 -0.0030 0.0497 -0.6245 2.5901 -1.9656 -18.4543 -0.0030 0.0497 -172.5404 -67.8213 1.2964 20.2894 -48.0833 0.8095 44.4170 -7.6197 0.3913 0.1237 -6094.0789 -913.2087 -100.0027 -143.7447 4.6165 91.9890 -0.1939 4.5393 -0.7325 -1210.9511 -1128.5772 -183.6570 0.5668 1.3646 77.2446 0 -1078.7364501 6.563E-9 1.967E-4 -0.4643145,1.9256718,-1.4613573,-13.7203189,-0.0022105,0.0369865 C01 [X(C9H6N2O3S1)] -2.1592914 -1.4418331 0.0009163 @ -0.000179033 0.000376261 0.000017224 0.000036635 -0.000080243 -0.000015993 0.000493833 -0.000140559 -0.000093501 -0.000150763 0.000507388 -0.000090012 -0.000062914 0.000226629 0.000007689 -0.000554169 -0.000671587 0.000258023 -0.000200931 0.000166220 0.000002261 0.000163985 -0.000021530 -0.000001070 0.000161599 -0.000143651 0.000003682 0.000189890 0.000360121 -0.000055231 -0.000066603 -0.000106008 -0.000008487 -0.000184725 0.000126037 -0.000003455 0.000302966 -0.000559072 -0.000016380 0.000050856 0.000020210 -0.000014616 0.000077515 -0.000127429 0.000008174 -0.000037774 -0.000002439 0.000001547 -0.000020619 0.000017801 0.000000612 0.000026929 0.000048408 0.000000117 0.000012552 -0.000006300 0.000000638 -0.000029938 -0.000013128 -0.000001633 -0.000029290 0.000022872 0.000000411 216.1728999999999 AuxInfo=1/0/N:9,8,12,11,15,14,7,13,10,5,6,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:21SOO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4;s2;s7;s7;s2s6;s8s10;s9;s1s5s12;s1;s5s14;s8;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000286752 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H6N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1728999999999 0 1 AuxInfo=1/0/N:9,8,12,11,15,14,7,13,10,5,6,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:21SOO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4;s2;s7;s7;s2s6;s8s10;s9;s1s5s12;s1;s5s14;s8;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11435.inp" -scrdir="/scratch/" chk=000286752-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 000286752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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| 0.000685 0.000195 0.006555 0.002486 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.471657e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.1155199793 170 396 170 57 57 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 0 216.1728999999999 AuxInfo=1/0/N:9,8,12,11,15,14,7,13,10,5,6,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:21SOO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4;s2;s7;s7;s2s6;s8s10;s9;s1s5s12;s1;s5s14;s8;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.493145 0.000000 8.915888 3.584878 0.000000 7.174911 2.715815 2.303500 0.000000 2.677640 5.253151 8.824096 7.667151 0.000000 7.631737 2.427525 1.300832 1.293315 7.674354 0.000000 5.342337 1.417410 4.560018 4.104268 4.425730 3.599634 0.000000 6.698210 2.298798 4.269534 4.553729 5.476142 3.670767 1.407648 0.000000 4.163219 2.452092 5.916116 5.113985 2.991669 4.853618 1.434062 2.600680 0.000000 6.890610 1.398399 2.318668 2.348057 6.535355 1.432991 2.246981 2.256410 3.600640 0.000000 7.547171 2.304189 2.913248 3.686151 6.689389 2.569189 2.291860 1.428741 3.709294 1.393495 0.000000 2.860422 2.891958 6.470687 5.181321 2.488628 5.264347 2.487381 3.838897 1.379036 4.258867 4.732062 0.000000 1.853390 4.335412 7.912407 6.541345 1.336786 6.697054 3.814627 5.074703 2.475461 5.699047 6.099753 1.443471 0.000000 1.784108 6.792083 10.336080 8.768423 2.362096 9.085417 6.324374 7.552584 4.955729 8.175723 8.611750 3.924755 2.512509 0.000000 2.626219 6.525060 10.109527 8.805381 1.389376 8.923053 5.788327 6.864853 4.357098 7.847130 8.064170 3.662414 2.264331 1.392169 0.000000 7.168130 3.346438 5.169349 5.633061 5.560256 4.700884 2.221933 1.088041 3.009896 3.313127 2.256127 4.370209 5.418249 7.793858 6.935013 0.000000 4.544039 3.423553 6.712768 6.129427 2.688461 5.748054 2.158953 2.874637 1.095462 4.404982 4.206986 2.138557 2.701974 4.946041 4.067744 2.872288 0.000000 8.632756 3.345721 2.814482 4.225424 7.700135 2.966225 3.350202 2.268887 4.744123 2.209328 1.086575 5.811113 7.164770 9.674302 9.083173 2.755451 5.140793 0.000000 2.948901 2.562195 5.980102 4.398674 3.430329 4.707938 2.737144 4.143238 2.142993 3.953238 4.732283 1.095774 2.182827 4.395162 4.436525 4.882833 3.108827 5.814304 0.000000 2.517562 7.813379 11.328748 9.674626 3.405893 10.063186 7.398034 8.637519 6.039081 9.204819 9.681446 4.972969 3.583414 1.087478 2.237349 8.879305 6.026503 10.748134 5.355731 0.000000 3.686808 7.396522 10.965923 9.776987 2.143382 9.816906 6.529190 7.480605 5.100392 8.672002 8.759381 4.599085 3.268930 2.202946 1.090514 7.407422 4.612391 9.737354 5.451551 2.689323 0.000000 C9H6N2O3S 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 0 216.1728999999999 AuxInfo=1/0/N:9,8,12,11,15,14,7,13,10,5,6,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:21SOO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4;s2;s7;s7;s2s6;s8s10;s9;s1s5s12;s1;s5s14;s8;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5168527 0.1970116 0.1743648 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= 5671 NPrTT= 29252 LenC2= 4805 LenP2D= 15994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.73D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1078.31470443836 -1078.41562122330 -0.100916784947 -1078.51054830791 -0.094927084607 -1075.56625721878 2.944291089134 -1078.27927812344 -2.713020904661 -1078.37598623131 -0.096708107872 -1078.70668263189 -0.330696400578 -1078.72787831932 -0.021195687436 -1078.73551312256 -0.007634803235 -1078.73621550119 -0.000702378628 -1078.73636317853 -0.000147677347 -1078.73636641203 -0.000003233497 -1078.73636894180 -0.000002529769 -1078.73644682042 -0.000077878624 -1078.73644620652 0.000000613906 -1078.73644681118 -0.000000604665 -1078.73644678077 0.000000030410 -1078.73644702580 -0.000000245032 -1078.73644703174 -0.000000005936 -1078.73644703203 -0.000000000292 -1078.73644703210 -0.000000000068 -1078.73644703210 0.000000000000 -1078.73644703 22 1.074764495986e+03 -4.446057277917e+03 1.337440814919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 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= 14535 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146944. 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= 14535 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= 9.76D-15 1.52D-09 XBig12= 3.05D+03 5.16D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.76D-15 1.52D-09 XBig12= 9.80D+02 1.02D+01. 63 vectors produced by pass 2 Test12= 9.76D-15 1.52D-09 XBig12= 4.90D+00 2.29D-01. 63 vectors produced by pass 3 Test12= 9.76D-15 1.52D-09 XBig12= 5.71D-03 9.65D-03. 61 vectors produced by pass 4 Test12= 9.76D-15 1.52D-09 XBig12= 1.66D-06 1.47D-04. 17 vectors produced by pass 5 Test12= 9.76D-15 1.52D-09 XBig12= 3.12D-10 2.03D-06. 2 vectors produced by pass 6 Test12= 9.76D-15 1.52D-09 XBig12= 3.43D-14 2.32D-08. 1 vectors produced by pass 7 Test12= 9.76D-15 1.52D-09 XBig12= 7.07D-17 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 333 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.047 -9.308 156.041 -0.002 0.002 51.268 1007.670 -46.787 424.906 -0.015 0.007 74.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT820S 2018-04-16T05:25:39.000+02:00 -88.14582 -18.87027 -18.79887 -18.79680 -14.21624 -14.03126 -10.03022 -10.00989 -9.99294 -9.96171 -9.95995 -9.95911 -9.95161 -9.95137 -9.95002 -7.74711 -5.76836 -5.76430 -5.75942 -1.11092 -1.06188 -0.95158 -0.91226 -0.78768 -0.78172 -0.75641 -0.75111 -0.70303 -0.65392 -0.59846 -0.57935 -0.56096 -0.53648 -0.50897 -0.49374 -0.48069 -0.47614 -0.46199 -0.44283 -0.42800 -0.42446 -0.41169 -0.40574 -0.39214 -0.38164 -0.37451 -0.35778 -0.34814 -0.31674 -0.29429 -0.27759 -0.26457 -0.26235 -0.25661 -0.25103 -0.23769 -0.21471 -0.14909 -0.11193 -0.05599 -0.03382 -0.02426 -0.00201 0.02625 0.03120 0.03394 0.06894 0.08942 0.09903 0.10176 0.10848 0.11985 0.12163 0.13636 0.14827 0.16979 0.17229 0.20273 0.22401 0.23383 0.24128 0.24343 0.25516 0.25600 0.26738 0.27547 0.27698 0.29419 0.29956 0.31616 0.31837 0.33333 0.33976 0.34174 0.34871 0.35408 0.35837 0.36361 0.37068 0.38712 0.39147 0.39321 0.40913 0.43644 0.44431 0.44559 0.46918 0.50144 0.53058 0.53483 0.53705 0.55751 0.55846 0.56356 0.58498 0.58901 0.59837 0.60561 0.61779 0.63295 0.64713 0.67446 0.71016 0.71917 0.73910 0.75763 0.76354 0.77935 0.81098 0.83399 0.84331 0.86193 0.89218 0.89567 0.90857 0.92797 0.95344 1.00380 1.07708 1.10456 1.12461 1.14750 1.22579 1.27628 1.31899 1.34850 1.36277 1.42345 1.56078 1.70484 1.73101 5.05855 5.08243 5.18715 7.38369 22.25632 22.36649 22.39099 22.43703 22.51607 22.59032 22.61123 22.68737 22.71859 31.33424 31.49519 41.45003 41.47656 41.54755 191.63854 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 O O O N N C C C C C C C C C H H H H H H 0.283393 -0.230952 -0.218206 -0.201267 -0.047288 0.048601 0.407077 -0.356828 -0.305543 0.272229 -0.303790 -0.134470 -0.204488 -0.486731 -0.195940 0.273305 0.285162 0.294803 0.279832 0.276139 0.264961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O N N C C C C C C C C C 0.283393 -0.230952 -0.218206 -0.201267 -0.047288 0.048601 0.407077 -0.083523 -0.020381 0.272229 -0.008987 0.145362 -0.204488 -0.210591 0.069021 0.00000 2.08723862e+00 1.54431633e+00 -7.28781418e-04 3.94046840e+02 -9.30769445e+00 1.56040933e+02 -1.90137320e-03 1.99817497e-03 5.12679763e+01 -7.4734 -4.5534 -1.3467 -0.0008 0.0011 0.0018 38.1171 47.0060 47.8249 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 38.0945 46.9958 47.8165 83.3207 136.2014 142.4813 176.2232 207.9056 274.6949 284.5472 344.8033 408.3762 443.1317 498.7984 515.9980 561.3975 573.3816 619.1213 647.8143 662.4112 677.2461 717.0092 736.8123 740.3941 807.5165 825.4822 849.7236 878.5458 881.2812 904.7771 906.5519 924.0500 968.2478 1002.4428 1025.9917 1069.3558 1129.9562 1180.6780 1216.5075 1229.8433 1267.2593 1286.2357 1293.1952 1301.6908 1344.5542 1371.7988 1413.7547 1460.1445 1503.1325 1546.9813 1622.1407 3144.3223 3154.2010 3202.1259 3231.0783 3253.8970 3259.4315 8.7135 9.4804 9.0978 6.3793 7.7973 6.8294 4.6128 11.1622 7.9621 2.8252 4.8052 9.3593 6.9534 4.1160 6.6258 5.4185 8.2483 5.2469 9.1336 4.8371 8.4193 8.5513 10.5169 1.2228 1.3141 5.1630 5.3002 1.3361 1.8655 1.4026 9.2903 6.2941 1.0960 3.2965 1.2667 1.2875 4.0919 1.9811 3.2890 2.1170 1.7904 3.3110 2.1638 1.8919 9.5186 3.6587 5.4152 5.5245 8.4808 6.8022 6.0659 1.0954 1.0875 1.0926 1.0960 1.1002 1.1032 0.0075 0.0123 0.0123 0.0261 0.0852 0.0817 0.0844 0.2843 0.3540 0.1348 0.3366 0.9196 0.8045 0.6034 1.0394 1.0062 1.5977 1.1850 2.2584 1.2505 2.2752 2.5902 3.3640 0.3949 0.5049 2.0729 2.2547 0.6076 0.8536 0.6765 4.4985 3.1665 0.6054 1.9517 0.7856 0.8674 3.0782 1.6271 2.8678 1.8866 1.6940 3.2274 2.1320 1.8887 10.1386 4.0566 6.3770 6.9396 11.2897 9.5912 9.4041 6.3809 6.3746 6.6006 6.7417 6.8631 6.9053 2.6308 1.6523 0.1224 4.0368 0.5785 0.0134 0.0759 2.2095 0.8765 1.7380 2.4524 3.4910 7.1365 6.3878 3.2512 0.6707 0.2318 7.0817 6.8131 2.3355 7.4771 27.5103 22.4829 81.0883 54.4083 32.5140 3.7948 3.8941 3.5009 4.0110 9.4847 0.1486 65.4397 68.3882 25.7381 0.7821 107.4083 9.0823 294.8286 190.1911 56.3636 89.2645 18.6525 25.4440 110.3372 9.4992 150.0271 49.9675 169.9501 10.5564 43.4464 0.9495 4.0397 10.9227 0.5916 1.5578 5.1199 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.28 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.31 0.00 0.00 -0.33 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