Gaussian 09 GINC-KIMIK2072 CBGUSER 000277891 EM64L-G09RevD.01 26-Mar-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 224.1948999999999 0 1 AuxInfo=1/0/N:16,12,14,15,10,11,8,9,7,13,6,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:30SO1O1NN2C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s6;s6;s7s8;s7s9;s7;s5;s13;s13;s15;s8;s9;s10;s11;s4;s12;s12;s12;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15661.inp" -scrdir="/scratch/" chk=000277891.chk nprocshared=4 mem=3GB #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 000277891 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 14 15 15 16 16 2 3 4 6 5 21 13 8 9 10 11 12 10 17 11 18 19 20 22 23 24 14 15 25 26 27 16 28 29 30 1.4405 1.4519 1.7477 1.7138 1.3625 1.0287 1.3064 1.3995 1.4017 1.4042 1.4081 1.4918 1.3962 1.0969 1.3926 1.0972 1.0881 1.0881 1.1004 1.0983 1.1011 1.4997 1.4817 1.0994 1.0995 1.0985 1.3323 1.0927 1.0806 1.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 5 4 1 1 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 7 7 7 22 22 23 5 5 14 13 13 13 25 25 26 13 13 16 15 15 29 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 3 4 6 4 6 6 5 21 21 13 8 9 9 11 12 12 10 17 17 11 18 18 8 19 19 9 20 20 22 23 24 23 24 24 14 15 15 25 26 27 26 27 27 16 28 28 29 30 30 118.9779 109.0704 110.8911 101.1407 110.3836 105.0629 113.125 121.8018 121.6533 122.8823 120.3965 119.76 119.8429 119.5896 120.7098 119.7003 120.1844 120.1112 119.7043 120.238 119.8685 119.8928 120.0888 120.2033 119.7079 120.0557 119.9615 119.9828 111.5068 113.08 111.1182 106.9716 106.9126 106.9126 126.7468 116.9105 116.3372 111.4382 111.4761 112.3194 108.0098 106.8927 106.4175 123.7368 113.897 122.3649 123.1739 123.2861 113.5394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 3 3 6 6 2 2 3 3 4 4 1 21 4 4 1 1 9 9 1 1 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 6 6 17 17 6 6 18 18 5 5 5 15 15 15 5 5 14 14 13 13 28 28 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 4 4 4 4 4 4 6 6 6 6 6 6 5 5 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 5 21 5 21 5 21 8 9 8 9 8 9 13 13 14 15 10 17 10 17 11 18 11 18 8 19 8 19 9 20 9 20 22 23 24 22 23 24 7 19 7 19 7 20 7 20 25 26 27 25 26 27 16 28 16 28 29 30 29 30 61.3872 -98.0398 -172.4182 28.1548 -57.5443 143.0288 -40.6104 139.0962 -174.6396 5.0669 77.0925 -103.2009 -168.4183 -8.9569 2.5614 -178.3283 179.4338 -0.7028 -0.2725 179.5909 -179.3971 0.3138 0.3112 -179.978 0.0431 179.9654 -179.7747 0.1475 -0.0048 -179.9563 179.8149 -0.1366 -124.6213 -4.0272 116.2096 55.5611 176.1552 -63.6081 0.0959 -179.8267 -179.7681 0.3093 -0.1725 179.779 -179.8833 0.0682 64.8428 -55.9162 -175.2457 -114.2719 124.9691 5.6395 47.7739 -132.6444 -133.0215 46.5601 179.5832 -0.7227 0.036 179.7302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7459 LenP2D= 23967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.15D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00333 0.00472 0.00874 0.00902 0.01553 0.01691 0.01872 0.01982 0.02022 0.02072 0.02076 0.02090 0.02105 0.02113 0.02134 0.02171 0.02211 0.03003 0.03093 0.04841 0.07166 0.07185 0.07241 0.07293 0.09901 0.11052 0.11787 0.12483 0.13299 0.15754 0.15915 0.15983 0.15997 0.16000 0.16000 0.16001 0.16005 0.16027 0.16051 0.16088 0.16124 0.16614 0.18199 0.18974 0.22000 0.22185 0.23014 0.24048 0.24868 0.25013 0.25121 0.25781 0.25937 0.28416 0.31180 0.32680 0.33362 0.33582 0.33664 0.33769 0.33838 0.33867 0.33989 0.34024 0.34239 0.34707 0.35028 0.35075 0.35606 0.35797 0.37491 0.41240 0.41822 0.43455 0.45013 0.45785 0.46226 0.48392 0.54505 0.55624 0.59511 0.71354 0.96682 RFO step: Lambda=-5.79009083D-08. 1 2 3 0.00156484 0.00000115 0.00000000 0.00000082 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.07412 3.07704 3.70133 3.53915 2.57739 1.97805 2.51184 2.64979 2.65443 2.68161 2.68743 2.86797 2.67087 2.06793 2.66508 2.06846 2.07067 2.07163 2.08935 2.08389 2.09040 2.87176 2.78665 2.09865 2.09302 2.08025 2.57756 2.07555 2.06907 2.06941 2.13048 1.95124 1.89186 1.76811 1.92475 1.76001 1.95690 1.82289 2.09294 2.10589 2.05906 2.06422 2.15974 2.07320 2.11113 2.09882 2.05105 2.10231 2.12971 2.05112 2.10423 2.12770 2.11552 2.08604 2.08162 2.11572 2.08614 2.08132 1.94081 1.94854 1.93852 1.88351 1.86834 1.88080 2.13287 2.06435 2.08558 1.94829 1.93747 1.94233 1.86706 1.87623 1.88923 2.19575 2.00694 2.08049 2.11513 2.10719 2.06086 0.69914 -1.59334 2.99484 0.70237 -1.30802 2.68269 -0.36540 2.75712 -2.73909 0.38342 1.68580 -1.47487 -2.72594 -0.57929 0.03578 -3.07545 3.12680 0.00123 0.00541 -3.12015 -3.12489 -0.00059 -0.00356 3.12074 -0.00515 3.13637 -3.13691 0.00460 0.00708 -3.13345 3.13892 -0.00162 -2.17412 -0.06940 2.03029 0.97745 3.08216 -1.10133 -0.00087 3.14080 3.12442 -0.01709 -0.00287 3.13767 -3.12692 0.01362 0.99367 -1.08773 3.08998 -2.17865 2.02314 -0.08234 0.06942 -3.07553 -3.04265 0.09558 -3.12770 0.01197 0.01738 -3.12614 0.00002 -0.00004 0.00002 -0.00002 0.00004 -0.00004 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 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0.00000 -0.00004 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00009 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00012 0.00012 0.00006 -0.00001 0.00004 -0.00009 -0.00010 0.00020 0.00006 -0.00015 0.00012 -0.00001 -0.00012 -0.00004 0.00000 0.00004 0.00005 -0.00004 -0.00001 0.00007 -0.00006 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00002 0.00013 -0.00004 -0.00009 0.00007 -0.00009 -0.00007 -0.00005 0.00009 0.00006 -0.00008 0.00009 0.00000 0.00000 -0.00004 0.00003 0.00064 0.00048 0.00057 0.00041 0.00058 0.00042 -0.00043 -0.00046 -0.00035 -0.00038 -0.00031 -0.00034 -0.00002 0.00023 0.00029 0.00009 -0.00003 -0.00008 0.00000 -0.00004 0.00002 0.00008 -0.00001 0.00005 0.00003 0.00003 0.00004 0.00003 -0.00004 -0.00003 -0.00005 -0.00004 -0.00012 -0.00010 -0.00010 -0.00011 -0.00009 -0.00009 -0.00001 -0.00001 0.00004 0.00004 0.00003 0.00002 -0.00003 -0.00004 -0.00117 -0.00108 -0.00105 -0.00096 -0.00088 -0.00085 0.00022 0.00030 0.00003 0.00011 0.00004 -0.00001 -0.00005 -0.00009 0.00010 0.00000 0.00043 -0.00006 0.00003 0.00002 0.00005 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00006 -0.00001 0.00005 0.00013 0.00001 -0.00014 -0.00044 -0.00010 -0.00043 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00008 -0.00008 0.00000 -0.00003 0.00005 0.00000 0.00004 0.00003 -0.00008 0.00001 -0.00004 0.00003 -0.00003 -0.00004 0.00007 0.00009 0.00102 0.00010 0.00103 0.00011 0.00104 -0.00002 0.00002 0.00001 0.00005 -0.00007 -0.00004 0.00077 -0.00015 -0.00008 -0.00009 0.00001 0.00006 -0.00003 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00018 -0.00017 -0.00018 -0.00016 -0.00015 -0.00017 0.00001 0.00003 -0.00004 -0.00003 -0.00004 -0.00001 0.00001 0.00003 -0.00081 -0.00087 -0.00079 -0.00080 -0.00086 -0.00078 0.00060 0.00042 0.00059 0.00040 -0.00004 0.00012 0.00016 0.00032 0.00011 -0.00007 0.00042 -0.00047 0.00030 -0.00004 0.00005 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00003 -0.00005 0.00001 -0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00018 0.00012 0.00011 0.00012 0.00005 -0.00024 -0.00053 0.00011 -0.00037 -0.00016 0.00013 -0.00004 -0.00009 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00003 0.00007 -0.00005 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00021 -0.00012 -0.00008 0.00004 -0.00004 -0.00008 -0.00002 0.00012 -0.00003 -0.00007 0.00005 0.00002 -0.00003 -0.00008 0.00010 0.00074 0.00150 0.00068 0.00144 0.00069 0.00146 -0.00044 -0.00044 -0.00033 -0.00034 -0.00038 -0.00038 0.00075 0.00008 0.00021 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00004 0.00003 0.00004 0.00002 0.00000 0.00005 0.00003 -0.00002 -0.00003 -0.00005 -0.00006 -0.00029 -0.00027 -0.00029 -0.00027 -0.00025 -0.00026 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00197 -0.00195 -0.00184 -0.00176 -0.00174 -0.00163 0.00083 0.00072 0.00061 0.00051 0.00000 0.00011 0.00011 0.00022 3.07423 3.07698 3.70175 3.53868 2.57769 1.97801 2.51189 2.64980 2.65445 2.68159 2.68741 2.86795 2.67083 2.06793 2.66504 2.06846 2.07067 2.07162 2.08934 2.08388 2.09039 2.87174 2.78669 2.09860 2.09303 2.08023 2.57760 2.07553 2.06904 2.06938 2.13030 1.95136 1.89197 1.76823 1.92480 1.75978 1.95637 1.82299 2.09257 2.10573 2.05919 2.06418 2.15964 2.07318 2.11110 2.09886 2.05109 2.10230 2.12968 2.05118 2.10418 2.12769 2.11554 2.08605 2.08159 2.11571 2.08615 2.08132 1.94081 1.94852 1.93849 1.88353 1.86836 1.88081 2.13308 2.06423 2.08549 1.94833 1.93743 1.94225 1.86705 1.87635 1.88921 2.19568 2.00699 2.08051 2.11511 2.10712 2.06096 0.69988 -1.59183 2.99552 0.70381 -1.30733 2.68415 -0.36584 2.75668 -2.73943 0.38309 1.68542 -1.47525 -2.72519 -0.57921 0.03599 -3.07545 3.12677 0.00121 0.00538 -3.12018 -3.12487 -0.00055 -0.00354 3.12078 -0.00513 3.13637 -3.13686 0.00463 0.00707 -3.13349 3.13888 -0.00168 -2.17441 -0.06968 2.03000 0.97718 3.08192 -1.10160 -0.00087 3.14082 3.12442 -0.01708 -0.00287 3.13768 -3.12694 0.01361 0.99169 -1.08969 3.08814 -2.18041 2.02140 -0.08396 0.07025 -3.07481 -3.04204 0.09609 -3.12770 0.01208 0.01749 -3.12592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.006140 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.013271e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 14 15 15 16 16 2 3 4 6 5 21 13 8 9 10 11 12 10 17 11 18 19 20 22 23 24 14 15 25 26 27 16 28 29 30 1.6268 1.6283 1.9587 1.8728 1.3639 1.0467 1.3292 1.4022 1.4047 1.419 1.4221 1.5177 1.4134 1.0943 1.4103 1.0946 1.0958 1.0963 1.1056 1.1027 1.1062 1.5197 1.4746 1.1106 1.1076 1.1008 1.364 1.0983 1.0949 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 5 4 1 1 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 7 7 7 22 22 23 5 5 14 13 13 13 25 25 26 13 13 16 15 15 29 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 3 4 6 4 6 6 5 21 21 13 8 9 9 11 12 12 10 17 17 11 18 18 8 19 19 9 20 20 22 23 24 23 24 24 14 15 15 25 26 27 26 27 27 16 28 28 29 30 30 122.0674 111.7979 108.3957 101.3051 110.28 100.8414 112.1221 104.4437 119.9166 120.6585 117.9752 118.2713 123.7438 118.7853 120.9586 120.2537 117.5162 120.4536 122.0235 117.5204 120.5634 121.9084 121.2106 119.5214 119.268 121.2221 119.5269 119.251 111.2004 111.6431 111.0693 107.9169 107.0482 107.7617 122.2042 118.2783 119.4949 111.6287 111.0087 111.2872 106.9749 107.5 108.245 125.8073 114.9894 119.203 121.1882 120.7332 118.0784 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 6 6 2 2 3 3 4 4 1 21 4 4 1 1 9 9 1 1 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 6 6 17 17 6 6 18 18 5 5 5 15 15 15 5 5 14 14 13 13 28 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 4 4 4 4 4 4 6 6 6 6 6 6 5 5 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 5 21 5 21 5 21 8 9 8 9 8 9 13 13 14 15 10 17 10 17 11 18 11 18 8 19 8 19 9 20 9 20 22 23 24 22 23 24 7 19 7 19 7 20 7 20 25 26 27 25 26 27 16 28 16 28 29 30 29 40.0578 -91.2915 171.5919 40.2426 -74.944 153.7067 -20.9357 157.9712 -156.9384 21.9685 96.5892 -84.5039 -156.1846 -33.1906 2.05 -176.2102 179.1522 0.0705 0.31 -178.7717 -179.0433 -0.034 -0.2042 178.805 -0.2948 179.7006 -179.7318 0.2637 0.4059 -179.5337 179.8469 -0.0927 -124.5676 -3.9765 116.3269 56.0037 176.5948 -63.1018 -0.0501 179.9545 179.0162 -0.9792 -0.1645 179.7753 -179.1595 0.7803 56.933 -62.3224 177.0428 -124.8273 115.9172 -4.7175 3.9776 -176.2148 -174.3311 5.4766 -179.2041 0.6857 0.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:16,12,14,15,10,11,8,9,7,13,6,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:30SO1O1NN2C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s6;s6;s7s8;s7s9;s7;s5;s13;s13;s15;s8;s9;s10;s11;s4;s12;s12;s12;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.440533 0.000000 1.451898 2.491926 0.000000 1.747714 2.602848 2.478528 0.000000 2.604085 3.061270 3.702537 1.362482 0.000000 1.713832 2.602516 2.603575 2.747463 3.086472 0.000000 4.517561 5.207490 5.199772 5.258366 5.179100 2.803778 0.000000 2.706103 3.069159 3.892551 3.415762 3.171998 1.399494 2.426249 0.000000 2.699425 3.783268 2.921078 3.669907 4.198259 1.401719 2.426207 2.424000 0.000000 4.002797 4.420751 5.024579 4.655978 4.320898 2.423351 1.404178 1.396156 2.799007 0.000000 3.995683 4.942036 4.311038 4.843794 5.122208 2.422874 1.408118 2.799485 1.392625 2.430470 0.000000 6.009278 6.660808 6.647258 6.692040 6.519267 4.295545 1.491814 3.796984 3.787949 2.517297 2.507967 0.000000 3.853463 4.219629 4.818755 2.344297 1.306394 4.350761 6.202909 4.316211 5.383430 5.325221 6.222463 7.441770 0.000000 4.658101 5.115458 5.283631 2.944346 2.509952 5.427082 7.418799 5.642219 6.311694 6.676389 7.250796 8.669112 1.499655 0.000000 4.937029 5.106405 6.079098 3.668514 2.377907 5.114141 6.480347 4.673604 6.193902 5.451545 6.802378 7.547541 1.481740 2.533022 0.000000 5.302063 5.550456 6.517941 4.278396 2.960163 5.036076 5.813492 4.332639 6.011895 4.791643 6.354033 6.695642 2.482641 3.660699 1.332337 0.000000 2.866311 2.797713 4.253114 3.363262 2.825541 2.168441 3.418797 1.096927 3.419708 2.161081 3.896406 4.676655 3.874148 5.287118 4.063975 3.814557 0.000000 2.849777 4.063566 2.498098 3.809355 4.634421 2.168106 3.421055 3.418014 1.097247 3.896250 2.160198 4.666865 5.786886 6.499409 6.783568 6.751340 4.325508 0.000000 4.859847 5.075857 5.995522 5.391186 4.823918 3.407059 2.166357 2.153855 3.887141 1.088144 3.419483 2.734937 5.683642 7.113167 5.526881 4.694093 2.478986 4.984378 0.000000 4.852981 5.872013 4.913693 5.681271 6.062715 3.408735 2.167327 3.887629 2.153614 3.417240 1.088145 2.713768 7.124756 8.054205 7.746285 7.280716 4.984551 2.483275 4.320624 0.000000 2.451037 3.251329 2.684069 1.028690 2.094179 3.646425 6.162505 4.429779 4.392600 5.649474 5.617938 7.585443 2.625412 2.656706 4.089292 4.886803 4.382784 4.313605 6.404177 6.358551 0.000000 6.493535 7.314773 7.019109 6.992582 6.845625 4.808148 2.154039 4.464433 4.126702 3.276293 2.801944 1.100352 7.673348 8.797536 7.797231 6.914416 5.378373 4.878015 3.542950 2.718616 7.813082 0.000000 6.526694 7.027223 7.338565 7.120342 6.747542 4.838321 2.171753 4.040458 4.596054 2.647947 3.442077 1.098340 7.580063 8.889701 7.473572 6.496593 4.727265 5.562887 2.404568 3.787151 8.061961 1.767110 0.000000 6.479738 7.067088 6.997707 7.375478 7.322941 4.798754 2.149766 4.422955 4.155847 3.224444 2.850009 1.101070 8.329318 9.552443 8.503023 7.700654 5.321857 4.925044 3.462315 2.812063 8.258769 1.768629 1.767013 0.000000 4.664006 4.932864 5.185482 3.066603 2.903641 5.735307 7.999791 6.053027 6.684423 7.219775 7.756088 9.329597 2.159368 1.099405 3.236608 4.478339 5.628071 6.783668 7.693525 8.575011 2.574883 9.534634 9.582872 10.149111 0.000000 4.667839 5.399795 5.050934 2.929601 2.853951 5.373368 7.303697 5.783997 6.040859 6.756126 6.976270 8.534799 2.159945 1.099545 3.304444 4.211847 5.633508 6.096797 7.307064 7.669224 2.467044 8.552494 8.862889 9.406697 1.779099 0.000000 5.711439 6.109593 6.377433 4.010199 3.395627 6.374966 8.168045 6.452422 7.256181 7.390302 8.101906 9.333864 2.169563 1.098527 2.595542 3.706183 6.038570 7.492987 7.717420 8.899969 3.751161 9.415113 9.471007 10.272188 1.765599 1.760267 0.000000 5.710692 5.700304 6.835799 4.416376 3.203180 6.062420 7.516181 5.612041 7.201522 6.427288 7.855820 8.576885 2.168235 2.768480 1.092679 2.127838 4.888553 7.762526 6.433123 8.814592 4.698422 8.854255 8.451788 9.523354 3.259410 3.724141 2.522193 0.000000 6.282554 6.422684 7.543982 5.337297 4.001695 5.922412 6.392060 5.056258 6.888258 5.331920 7.097206 7.107120 3.479770 4.555373 2.125639 1.080583 4.481741 7.692476 5.023458 8.015736 5.950166 7.329857 6.749982 8.122799 5.347514 5.158983 4.416865 2.508602 0.000000 4.895954 5.334411 6.071805 4.042460 2.861069 4.340050 4.830411 3.624275 5.172545 3.919957 5.387318 5.678777 2.768915 4.023960 2.128586 1.082741 3.339972 5.957740 3.892150 6.279881 4.757943 5.851263 5.531428 6.703491 4.895076 4.343445 4.257403 3.106333 1.809567 0.000000 0.6268478 0.3358913 0.2479275 -9.94499 -9.94347 -9.93689 -9.93181 -9.92992 -9.92148 -9.92059 -9.90968 -9.90802 -9.90403 -9.89422 -7.93223 -5.95180 -5.94926 -5.94785 -1.09352 -0.96536 -0.93864 -0.81798 -0.78668 -0.75028 -0.70305 -0.70085 -0.67657 -0.67162 -0.60811 -0.57667 -0.57587 -0.54982 -0.52972 -0.52120 -0.45888 -0.44713 -0.44157 -0.43081 -0.42561 -0.41227 -0.40496 -0.39691 -0.39540 -0.39375 -0.38556 -0.35661 -0.35462 -0.34947 -0.34172 -0.33540 -0.31986 -0.31844 -0.28763 -0.27192 -0.26275 -0.25876 -0.25196 -0.24851 -0.24387 -0.22818 -0.19608 -0.07676 -0.05769 -0.05353 -0.01617 0.00448 0.04191 0.06645 0.06992 0.07777 0.08696 0.10061 0.10896 0.11553 0.12054 0.12230 0.12949 0.14142 0.14335 0.14360 0.15012 0.16374 0.16457 0.17072 0.17497 0.18311 0.19195 0.19755 0.21346 0.22663 0.23506 0.23915 0.24929 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0.000000 4.132043 5.218949 4.550309 4.842530 5.328817 2.406808 1.422125 2.836480 1.410298 2.445330 0.000000 6.187001 6.870279 6.916940 6.849636 6.934012 4.314307 1.517662 3.859899 3.853421 2.555919 2.549622 0.000000 4.014996 4.344251 5.064235 2.340060 1.329209 4.737220 6.723406 5.003523 5.559212 6.037066 6.498953 8.010476 0.000000 4.700350 5.224452 5.331344 2.837155 2.495842 5.671511 7.783931 6.205849 6.289506 7.263187 7.333137 9.089145 1.519671 0.000000 5.124594 5.166439 6.364432 3.676955 2.408018 5.593352 7.221505 5.514348 6.506656 6.394981 7.257889 8.373481 1.474634 2.586619 0.000000 5.338641 5.187501 6.779860 4.264659 2.904157 5.472104 6.739526 5.055360 6.477313 5.774920 7.039268 7.776657 2.527562 3.874378 1.363989 0.000000 2.923076 2.634458 4.416452 3.845250 3.577149 2.172350 3.468818 1.094301 3.456740 2.198944 3.930371 4.752934 4.760675 6.068623 5.115136 4.551109 0.000000 2.934730 4.416290 2.707576 3.619793 4.596732 2.175966 3.468921 3.457403 1.094581 3.930970 2.195204 4.743388 5.741824 6.218288 6.863023 7.035155 4.344220 0.000000 4.988118 5.082578 6.220856 5.749401 5.470780 3.403155 2.178700 2.170845 3.932489 1.095753 3.439330 2.761701 6.550736 7.885365 6.683381 5.861085 2.529549 5.026690 0.000000 4.991773 6.193243 5.145244 5.600410 6.186462 3.403489 2.181945 3.932728 2.168325 3.439334 1.096257 2.750318 7.296410 8.002122 8.102106 7.948639 5.026566 2.524705 4.346154 0.000000 2.440240 3.369254 2.748156 1.046737 2.092825 3.790698 6.336291 4.711530 4.358414 5.922867 5.647710 7.790624 2.639507 2.592094 4.089371 4.903369 4.750836 4.117771 6.753691 6.322937 0.000000 6.670220 7.514365 7.339281 7.068777 7.149948 4.825176 2.177006 4.526491 4.188968 3.312995 2.844914 1.105638 8.124885 9.118377 8.476231 7.941925 5.454965 4.958786 3.570202 2.760687 7.995336 0.000000 6.677092 7.145738 7.587176 7.328710 7.228261 4.834889 2.180340 4.073367 4.646755 2.662420 3.471002 1.102749 8.260593 9.456876 8.444447 7.686020 4.780419 5.623492 2.406860 3.821128 8.317895 1.785682 0.000000 6.657544 7.342607 7.205734 7.524082 7.743237 4.820089 2.175781 4.488163 4.218462 3.264688 2.890299 1.106192 8.881079 9.913420 9.331494 8.768737 5.395874 4.999193 3.493448 2.845481 8.411444 1.778548 1.784368 0.000000 4.484189 4.922100 4.910451 2.834911 2.831886 5.773074 8.148756 6.423025 6.428927 7.605358 7.608969 9.536096 2.187890 1.110557 3.357967 4.589922 6.242102 6.253271 8.279192 8.287420 2.235070 9.649361 9.946743 10.283809 0.000000 4.810927 5.646629 5.245435 2.868695 2.853955 5.606125 7.563815 6.290305 5.981340 7.241886 6.977943 8.819575 2.177841 1.107580 3.295580 4.493183 6.344619 5.796860 7.950548 7.522018 2.625526 8.741885 9.283232 9.622079 1.782777 0.000000 5.755354 6.150335 6.415230 3.916610 3.395013 6.694285 8.701469 7.126693 7.332176 8.142131 8.319811 9.954957 2.176206 1.100822 2.659557 4.022398 6.921475 7.288688 8.687183 8.984011 3.671382 9.942900 10.265114 10.825508 1.783364 1.789411 0.000000 6.083223 6.115841 7.220370 4.515789 3.359059 6.648645 8.269395 6.610882 7.513850 7.474633 8.274510 9.389324 2.179295 2.708900 1.098336 2.128072 6.205308 7.803280 7.744357 9.077938 4.752145 9.434624 9.454309 10.364450 3.506405 3.462301 2.318349 0.000000 6.390536 6.128206 7.857713 5.358336 3.997032 6.448605 7.486861 5.895177 7.454798 6.485578 7.914326 8.401469 3.514630 4.730674 2.146170 1.094907 5.335543 8.062776 6.416606 8.819021 5.973834 8.546941 8.193409 9.423872 5.472445 5.372275 4.678132 2.467026 0.000000 4.679518 4.508830 6.210806 3.926817 2.642191 4.591361 5.754778 4.030224 5.648361 4.721619 6.145422 6.803901 2.798011 4.294217 2.141575 1.095085 3.513730 6.311310 4.785889 7.101467 4.727158 7.053009 6.693536 7.773992 4.918616 4.810956 4.683130 3.107899 1.877961 0.000000 0.6251232 0.2790800 0.2280098 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7332 LenP2D= 23292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.39D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1083.70112159399 -1083.53862734475 0.162494249243 -1084.08434509222 -0.545717747470 -1084.12961275826 -0.045267666040 -1084.28081912496 -0.151206366709 -1084.30689262386 -0.026073498891 -1084.31022804810 -0.003335424250 -1084.31051877852 -0.000290730414 -1084.31053808468 -0.000019306158 -1084.31054367028 -0.000005585606 -1084.31046447057 0.000079199717 -1084.31046467391 -0.000000203345 -1084.31046477572 -0.000000101812 -1084.31046503328 -0.000000257559 -1084.31046506365 -0.000000030371 -1084.31046506542 -0.000000001764 -1084.31046506563 -0.000000000208 -1084.31046506561 0.000000000011 -1084.31046506565 -0.000000000035 -1084.31046507 19 1.081783399900e+03 -5.006788044535e+03 1.609945840295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21583554e-01 1.99831454e+00 -8.81865475e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014144871 0.092262564 -0.056746392 -0.041776620 -0.038553487 0.184317821 0.039344294 -0.133093614 -0.115210215 -0.034264599 0.027235235 -0.014277913 0.007849175 0.006194248 0.005346768 0.042539183 0.047635236 -0.002881415 0.004235486 0.004829520 -0.000523128 -0.014547182 0.001064681 0.014857888 -0.002639674 -0.015925276 -0.013528407 -0.000029682 -0.000338249 0.000355119 0.000214908 0.000731569 0.001291402 0.009790077 0.009329977 -0.000132132 -0.004737584 0.010278227 0.006868606 -0.004852991 -0.006286777 -0.005425578 -0.010830086 -0.021630685 -0.004221331 0.015141714 0.020627970 0.005425892 0.000672762 -0.001675846 -0.001620616 -0.001599671 -0.000068626 0.001337420 0.000184631 0.003435176 0.002622024 0.003595076 -0.000509943 -0.003199712 0.007281845 -0.008187179 -0.001892741 0.000799384 0.000812596 -0.003746516 -0.001827441 0.001643137 0.002754378 0.003509210 -0.001500292 0.000043259 -0.002394942 -0.006866919 0.000373416 0.002174374 -0.002296613 -0.005238211 0.000028320 0.002708778 0.001727012 -0.004962023 0.005444830 0.000564059 -0.006006402 0.008252928 0.007048260 0.007253330 -0.005553167 -0.006289014 0.184317821 0.031853603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1084.38929432992 -1084.38930887421 -0.000014544294 -1084.38930451012 0.000004364093 -1084.38930903061 -0.000004520487 -1084.38930917900 -0.000000148392 -1084.38930919158 -0.000000012583 -1084.38930919712 -0.000000005540 -1084.38930919733 -0.000000000210 -1084.38930919732 0.000000000015 -1084.38930920 9 1.079984072676e+03 -4.897059699763e+03 1.556602811677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.293054 -18.769425 -18.767749 -14.066371 -14.042510 -9.960721 -9.958651 -9.941974 -9.936455 -9.935630 -9.928177 -9.927997 -9.916944 -9.913894 -9.908647 -9.902380 -7.884794 -5.904782 -5.902801 -5.901826 -0.976523 -0.933891 -0.881822 -0.809255 -0.771341 -0.734325 -0.702337 -0.690903 -0.672385 -0.660249 -0.609311 -0.576014 -0.568117 -0.539241 -0.530230 -0.486999 -0.456991 -0.443036 -0.436578 -0.428378 -0.419642 -0.407414 -0.402445 -0.400850 -0.393760 -0.390846 -0.385679 -0.357653 -0.350127 -0.346101 -0.340100 -0.335350 -0.325320 -0.323561 -0.275106 -0.268163 -0.253026 -0.251845 -0.244220 -0.243280 -0.239848 -0.229952 -0.195127 -0.108345 -0.079133 -0.074956 -0.061111 -0.026180 0.004237 0.017594 0.026419 0.050859 0.075016 0.081123 0.098330 0.098698 0.104835 0.115581 0.125374 0.138586 0.139861 0.140596 0.149209 0.154087 0.163979 0.166480 0.167008 0.175325 0.182311 0.192683 0.210524 0.224824 0.230380 0.234522 0.240012 0.253032 0.269091 0.274422 0.286117 0.295498 0.301381 0.303325 0.321222 0.330282 0.334645 0.337729 0.345639 0.352421 0.353360 0.356460 0.372978 0.376537 0.382701 0.390547 0.399546 0.405648 0.408851 0.413492 0.420705 0.437256 0.457197 0.465501 0.477437 0.479991 0.499342 0.512377 0.514751 0.546917 0.564416 0.574910 0.598010 0.602968 0.611987 0.622244 0.629856 0.644777 0.647276 0.692385 0.716016 0.719157 0.736963 0.744300 0.781722 0.797296 0.807108 0.829181 0.838252 0.867885 0.878396 0.903825 0.915403 0.929137 0.941997 0.951857 0.994975 0.997637 1.007174 1.022865 1.031198 1.051555 1.065901 1.071842 1.088229 1.106213 1.159853 1.173763 1.214807 1.223978 1.257684 1.277868 1.326807 1.351555 1.412393 1.425623 1.450399 1.554644 5.076146 5.081907 5.135848 7.395320 22.271653 22.347814 22.510468 22.533702 22.552383 22.595111 22.618443 22.636214 22.680964 22.684084 22.759175 31.388492 31.509891 41.429870 41.441708 191.635748 121.097938 29.118767 29.118927 22.047934 22.046167 15.953208 15.957077 15.956782 15.954556 15.954604 15.954881 15.955098 15.956218 15.955856 15.955923 15.956661 18.406250 17.468229 17.474623 17.476359 2.495425 2.163113 2.857171 1.537840 1.860367 1.680600 1.624264 1.805947 1.544393 1.772391 2.191327 1.466210 1.584212 1.595390 1.481827 1.467399 1.782632 1.374424 1.384571 1.508760 1.411626 1.426756 1.296507 1.175324 2.224740 0.969815 1.268500 1.194683 1.268061 1.302002 1.237884 1.496229 1.216988 1.352001 1.635443 1.666942 1.982649 1.346155 1.840220 1.805495 2.187659 2.053007 1.689029 2.756049 1.783250 2.256307 1.402610 2.541207 2.712804 2.930027 1.700838 1.365042 1.733049 1.089207 1.226188 1.340286 1.149898 1.179416 1.199396 1.194616 1.269239 1.183459 1.165811 1.324848 1.262859 0.940464 1.379246 1.812119 0.944542 1.081375 1.337669 1.166363 1.259611 1.379237 1.402942 1.181206 1.171620 1.403969 1.388248 1.354830 1.581984 1.538910 1.825690 1.883271 1.531707 2.025482 1.627307 1.544165 1.668646 1.975262 1.574424 1.679414 1.581683 2.439650 2.042981 1.987952 1.706662 1.740384 1.671857 2.622465 2.310768 2.316088 1.945913 2.523593 2.442934 2.367794 2.255549 1.901401 2.195843 2.613921 2.421918 3.396964 2.642558 2.581818 2.451882 2.157784 2.155226 2.381367 2.469981 2.475089 2.322521 2.324629 2.549659 2.496409 2.594526 2.612838 2.790219 3.023073 3.102832 2.967678 2.941415 2.867288 2.908781 2.900497 2.962230 2.998585 2.900504 3.184676 3.018045 2.544428 2.628893 2.724826 2.718557 2.707992 2.582039 2.736971 2.662595 3.020067 2.550807 3.118339 2.820791 2.890033 4.222801 4.549326 3.158839 4.574420 13.883774 13.812375 13.881085 29.741426 57.408024 57.410782 57.411572 57.402052 57.407657 57.402750 57.386007 57.383827 57.393729 57.393405 57.383431 80.088854 80.052222 105.855081 105.853454 495.398766 1.079984072676D+03 PT3336.200S 2018-03-26T00:23:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 1.148173 -0.506592 -0.580098 -0.665794 0.079671 -0.107412 0.487436 -0.158128 -0.260891 -0.436880 -0.341485 -0.816844 0.112857 -0.799673 -0.154061 -0.543670 0.283864 0.284115 0.251527 0.248694 0.346710 0.236498 0.231681 0.240749 0.243440 0.239569 0.257990 0.221115 0.223214 0.234225 0.00000 -9.96072 -9.95865 -9.94197 -9.93646 -9.93563 -9.92818 -9.92800 -9.91694 -9.91389 -9.90865 -9.90238 -7.88479 -5.90478 -5.90280 -5.90183 -0.97652 -0.93389 -0.88182 -0.80926 -0.77134 -0.73433 -0.70234 -0.69090 -0.67239 -0.66025 -0.60931 -0.57601 -0.56812 -0.53924 -0.53023 -0.48700 -0.45699 -0.44304 -0.43658 -0.42838 -0.41964 -0.40741 -0.40245 -0.40085 -0.39376 -0.39085 -0.38568 -0.35765 -0.35013 -0.34610 -0.34010 -0.33535 -0.32532 -0.32356 -0.27511 -0.26816 -0.25303 -0.25184 -0.24422 -0.24328 -0.23985 -0.22995 -0.19513 -0.10834 -0.07913 -0.07496 -0.06111 -0.02618 0.00424 0.01759 0.02642 0.05086 0.07502 0.08112 0.09833 0.09870 0.10484 0.11558 0.12537 0.13859 0.13986 0.14060 0.14921 0.15409 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74108 1.22729 0.97869 1.00414 1.15220 0.58769 1.79773 1.79674 1.79565 0.20985 0.20887 0.20849 0.69999 0.69869 0.69121 0.53156 0.40599 0.30513 1.13288 0.85887 0.98298 1.01574 1.19823 1.22274 0.83202 0.48272 0.49593 0.28998 1.13287 0.85888 0.98088 1.01567 1.21166 0.94714 1.09930 0.49954 0.35093 0.44209 1.15974 0.83056 0.86022 0.89138 1.00351 0.91668 0.99023 0.30646 0.13742 0.39314 1.15978 0.83026 0.88945 0.75977 1.00668 0.90395 0.98567 0.14821 0.06753 0.25330 1.17444 0.81391 0.75147 0.57918 0.80583 0.84425 0.92665 0.04473 0.07657 0.01986 1.17446 0.81405 0.76332 0.38620 0.85157 0.83781 0.86893 -0.01485 -0.02169 -0.11389 1.17440 0.81403 0.75756 0.53851 0.87774 0.83346 0.89880 0.13176 0.04219 0.16091 1.17439 0.81404 0.75625 0.53948 0.85484 0.87608 0.88173 0.04914 0.17549 0.12298 1.17440 0.81405 0.75394 0.55043 0.85805 0.86347 0.88660 0.11744 0.22081 0.15604 1.17439 0.81407 0.75279 0.55280 0.87110 0.84818 0.89169 0.16157 0.08932 0.17491 1.17419 0.81433 0.72334 0.73444 0.89293 0.90574 0.93626 0.17374 0.19919 0.24528 1.17443 0.81419 0.77046 0.34132 0.82364 0.88220 0.84367 -0.01363 0.05670 0.13304 1.17418 0.81436 0.72353 0.71606 0.91547 0.91773 0.90396 0.22313 0.20668 0.18340 1.17446 0.81414 0.76381 0.46003 0.91272 0.85624 0.82569 0.12290 0.08397 0.15491 1.17446 0.81426 0.75968 0.59465 0.92514 0.87405 0.79756 0.18651 0.19551 0.19419 0.50646 0.20782 0.50743 0.21070 0.51462 0.24132 0.51409 0.24318 0.48519 0.21368 0.50689 0.25689 0.51077 0.26022 0.50630 0.25443 0.50515 0.26420 0.50334 0.24291 0.50956 0.24856 0.51587 0.27045 0.51243 0.27257 0.50897 0.24849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.958994 -0.512085 -0.538954 -0.489337 -0.004615 -0.036886 0.454094 -0.229370 -0.244420 -0.395242 -0.330812 -0.799427 0.173978 -0.778501 -0.168886 -0.516019 0.285724 0.281871 0.244064 0.242730 0.301121 0.236216 0.229007 0.239261 0.230651 0.253750 0.241882 0.213678 0.214992 0.242541 0.00000 2.34879886e-01 1.85908669e+00 -1.03455498e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5970 4.7253 -2.6296 5.4406 -73.9255 -112.0214 -103.5704 5.2528 4.4516 7.6306 22.5803 -15.5157 -7.0646 5.2528 4.4516 7.6306 -8.9849 65.1394 0.5264 -1.9480 30.8191 -36.2043 14.2010 15.3374 14.0174 -5.2631 -3973.6975 -1796.0448 -647.8859 6.7310 0.7126 -31.1158 -21.8928 -25.9064 -15.4179 -921.6505 -823.7307 -386.8396 9.6403 -16.3947 -11.7930 0 -1084.3893092 9.317E-9 2.35E-5 16.7878878,-11.5355272,-5.2523606,3.9053653,3.3096457,5.6731772 C01 [X(C11H14N2O2S1)] 0.2348799 1.8590867 -1.034555 @ 0.000050411 -0.000008593 -0.000023148 -0.000012242 -0.000018211 0.000010799 -0.000002268 0.000035043 0.000017791 -0.000021207 -0.000091978 -0.000078883 0.000047702 0.000028338 0.000069573 -0.000005331 0.000006977 0.000002532 -0.000007733 -0.000009423 0.000001404 -0.000000527 -0.000008812 -0.000013698 -0.000003344 0.000004925 0.000014854 0.000004828 0.000002465 0.000002405 0.000005030 0.000011574 0.000005610 0.000001532 0.000014359 0.000017483 -0.000040081 -0.000012920 -0.000060431 -0.000024455 -0.000021572 0.000011232 -0.000028226 -0.000018873 -0.000016557 0.000028142 0.000026030 0.000045934 -0.000002968 -0.000002315 0.000002751 0.000007535 0.000007871 -0.000003809 -0.000008082 -0.000006104 0.000009454 -0.000000307 0.000010692 0.000009222 0.000015112 0.000051665 -0.000009742 -0.000001327 0.000004210 0.000022378 -0.000006163 -0.000002258 0.000009520 -0.000009743 0.000007572 0.000016216 0.000021028 0.000018326 -0.000016424 -0.000002481 0.000015336 -0.000009215 0.000015673 0.000001383 -0.000008884 0.000010357 -0.000007129 -0.000003806 -0.000009998 -0.000028134 -0.000009612 -0.000020870 -0.000010445 -0.000014951 224.1948999999999 AuxInfo=1/0/N:16,12,14,15,10,11,8,9,7,13,6,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:30SO1O1NN2C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s6;s6;s7s8;s7s9;s7;s5;s13;s13;s15;s8;s9;s10;s11;s4;s12;s12;s12;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000277891 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:16,12,14,15,10,11,8,9,7,13,6,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:30SO1O1NN2C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s6;s6;s7s8;s7s9;s7;s5;s13;s13;s15;s8;s9;s10;s11;s4;s12;s12;s12;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16465.inp" -scrdir="/scratch/" chk=000277891-Freq.chk nprocshared=4 mem=3GB #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 000277891 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000069 0.086534 0.031300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.211750e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.0834657904 196 452 196 63 63 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:16,12,14,15,10,11,8,9,7,13,6,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:30SO1O1NN2C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s6;s6;s7s8;s7s9;s7;s5;s13;s13;s15;s8;s9;s10;s11;s4;s12;s12;s12;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626751 0.000000 1.628301 2.847860 0.000000 1.958662 2.974729 2.781751 0.000000 2.776434 3.228059 3.991208 1.363897 0.000000 1.872836 2.841961 2.876258 2.953608 3.427896 0.000000 4.669402 5.401870 5.449929 5.406195 5.570123 2.796672 0.000000 2.817348 3.100209 4.114097 3.766313 3.751506 1.402207 2.467763 0.000000 2.823589 4.094560 3.159802 3.636383 4.338244 1.404665 2.467921 2.475368 0.000000 4.130329 4.494045 5.252551 4.941100 4.870010 2.407278 1.419045 1.413363 2.836738 0.000000 4.132043 5.218949 4.550309 4.842530 5.328817 2.406808 1.422125 2.836480 1.410298 2.445330 0.000000 6.187002 6.870279 6.916940 6.849636 6.934013 4.314308 1.517662 3.859900 3.853422 2.555919 2.549622 0.000000 4.014996 4.344251 5.064235 2.340060 1.329209 4.737220 6.723406 5.003523 5.559212 6.037066 6.498954 8.010477 0.000000 4.700350 5.224452 5.331344 2.837155 2.495841 5.671510 7.783931 6.205848 6.289506 7.263187 7.333137 9.089145 1.519671 0.000000 5.124595 5.166439 6.364433 3.676955 2.408018 5.593352 7.221505 5.514348 6.506656 6.394981 7.257889 8.373482 1.474634 2.586619 0.000000 5.338641 5.187501 6.779861 4.264659 2.904157 5.472104 6.739526 5.055360 6.477313 5.774920 7.039269 7.776658 2.527563 3.874378 1.363988 0.000000 2.923076 2.634457 4.416452 3.845250 3.577148 2.172351 3.468818 1.094301 3.456740 2.198945 3.930371 4.752934 4.760674 6.068622 5.115136 4.551109 0.000000 2.934730 4.416290 2.707575 3.619794 4.596733 2.175966 3.468921 3.457404 1.094581 3.930971 2.195204 4.743388 5.741824 6.218287 6.863024 7.035155 4.344220 0.000000 4.988118 5.082578 6.220856 5.749401 5.470780 3.403155 2.178700 2.170844 3.932489 1.095752 3.439329 2.761702 6.550736 7.885365 6.683381 5.861085 2.529549 5.026690 0.000000 4.991773 6.193242 5.145244 5.600410 6.186462 3.403489 2.181945 3.932728 2.168324 3.439334 1.096257 2.750318 7.296410 8.002122 8.102106 7.948638 5.026565 2.524705 4.346153 0.000000 2.440240 3.369253 2.748157 1.046736 2.092824 3.790697 6.336291 4.711530 4.358413 5.922867 5.647710 7.790624 2.639506 2.592093 4.089371 4.903368 4.750835 4.117771 6.753691 6.322937 0.000000 6.670220 7.514365 7.339281 7.068777 7.149949 4.825177 2.177005 4.526491 4.188968 3.312994 2.844914 1.105637 8.124885 9.118376 8.476231 7.941926 5.454965 4.958786 3.570202 2.760687 7.995336 0.000000 6.677092 7.145738 7.587177 7.328711 7.228262 4.834890 2.180340 4.073367 4.646756 2.662419 3.471002 1.102749 8.260594 9.456877 8.444447 7.686020 4.780420 5.623493 2.406860 3.821128 8.317895 1.785682 0.000000 6.657544 7.342607 7.205734 7.524082 7.743238 4.820090 2.175781 4.488163 4.218463 3.264688 2.890299 1.106192 8.881079 9.913420 9.331494 8.768737 5.395875 4.999194 3.493448 2.845482 8.411444 1.778548 1.784369 0.000000 4.484189 4.922100 4.910451 2.834911 2.831886 5.773073 8.148756 6.423026 6.428927 7.605358 7.608969 9.536097 2.187890 1.110557 3.357968 4.589921 6.242101 6.253271 8.279191 8.287419 2.235071 9.649361 9.946743 10.283809 0.000000 4.810928 5.646630 5.245436 2.868695 2.853955 5.606124 7.563815 6.290305 5.981340 7.241887 6.977943 8.819576 2.177841 1.107580 3.295580 4.493183 6.344619 5.796861 7.950548 7.522018 2.625526 8.741885 9.283233 9.622079 1.782777 0.000000 5.755355 6.150336 6.415231 3.916610 3.395013 6.694285 8.701470 7.126693 7.332176 8.142132 8.319811 9.954958 2.176206 1.100823 2.659558 4.022398 6.921475 7.288689 8.687184 8.984011 3.671382 9.942901 10.265115 10.825509 1.783364 1.789410 0.000000 6.083223 6.115842 7.220371 4.515789 3.359059 6.648645 8.269396 6.610882 7.513850 7.474634 8.274511 9.389325 2.179295 2.708901 1.098336 2.128072 6.205307 7.803280 7.744357 9.077938 4.752145 9.434625 9.454310 10.364451 3.506405 3.462301 2.318350 0.000000 6.390536 6.128207 7.857713 5.358336 3.997032 6.448605 7.486861 5.895177 7.454798 6.485578 7.914325 8.401469 3.514630 4.730674 2.146170 1.094907 5.335542 8.062776 6.416606 8.819020 5.973834 8.546940 8.193409 9.423872 5.472445 5.372275 4.678133 2.467027 0.000000 4.679519 4.508830 6.210807 3.926817 2.642191 4.591361 5.754779 4.030224 5.648361 4.721619 6.145422 6.803901 2.798011 4.294216 2.141575 1.095085 3.513730 6.311310 4.785889 7.101466 4.727157 7.053010 6.693536 7.773993 4.918615 4.810955 4.683130 3.107899 1.877960 0.000000 C11H14N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:16,12,14,15,10,11,8,9,7,13,6,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:30SO1O1NN2C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s6;s6;s7s8;s7s9;s7;s5;s13;s13;s15;s8;s9;s10;s11;s4;s12;s12;s12;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6251231 0.2790800 0.2280098 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= 8256 NPrTT= 41418 LenC2= 7332 LenP2D= 23292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.39D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1083.72979599626 -1083.13002871304 0.599767283212 -1083.72438323781 -0.594354524763 -1083.93568523792 -0.211302000116 -1084.23460719218 -0.298921954254 -1084.29094255215 -0.056335359974 -1084.38249518657 -0.091552634424 -1084.38476236962 -0.002267183048 -1084.38878546452 -0.004023094900 -1084.38929400036 -0.000508535841 -1084.38935780281 -0.000063802447 -1084.38936705999 -0.000009257175 -1084.38924972516 0.000117334825 -1084.38924743170 0.000002293459 -1084.38925040036 -0.000002968659 -1084.38925046098 -0.000000060614 -1084.38925081786 -0.000000356886 -1084.38925085001 -0.000000032150 -1084.38925085131 -0.000000001301 -1084.38925085158 -0.000000000263 -1084.38925085159 -0.000000000016 -1084.38925085162 -0.000000000028 -1084.38925085 22 1.079984395768e+03 -4.897060069088e+03 1.556602956678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202036. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.01D-15 1.08D-09 XBig12= 5.71D+02 1.21D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.01D-15 1.08D-09 XBig12= 2.50D+02 3.15D+00. 90 vectors produced by pass 2 Test12= 9.01D-15 1.08D-09 XBig12= 1.17D+00 1.30D-01. 90 vectors produced by pass 3 Test12= 9.01D-15 1.08D-09 XBig12= 6.17D-04 2.05D-03. 67 vectors produced by pass 4 Test12= 9.01D-15 1.08D-09 XBig12= 9.47D-08 2.33D-05. 8 vectors produced by pass 5 Test12= 9.01D-15 1.08D-09 XBig12= 6.89D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.08D-09 XBig12= 1.29D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 438 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.875 -7.766 188.758 -3.720 22.110 133.489 365.702 -41.034 431.981 -17.470 77.864 324.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1536.500S 2018-03-26T00:29:40.000+02:00 -88.29305 -18.76941 -18.76775 -14.06637 -14.04252 -9.96071 -9.95865 -9.94197 -9.93645 -9.93562 -9.92816 -9.92798 -9.91695 -9.91390 -9.90864 -9.90238 -7.88479 -5.90478 -5.90279 -5.90182 -0.97652 -0.93389 -0.88182 -0.80923 -0.77134 -0.73433 -0.70234 -0.69090 -0.67239 -0.66024 -0.60931 -0.57601 -0.56812 -0.53923 -0.53023 -0.48698 -0.45699 -0.44303 -0.43658 -0.42837 -0.41964 -0.40742 -0.40245 -0.40086 -0.39376 -0.39084 -0.38568 -0.35766 -0.35013 -0.34610 -0.34010 -0.33535 -0.32532 -0.32356 -0.27511 -0.26816 -0.25302 -0.25185 -0.24422 -0.24328 -0.23984 -0.22995 -0.19513 -0.10834 -0.07913 -0.07495 -0.06111 -0.02617 0.00425 0.01760 0.02642 0.05086 0.07502 0.08115 0.09834 0.09870 0.10483 0.11558 0.12538 0.13859 0.13986 0.14060 0.14920 0.15409 0.16397 0.16649 0.16702 0.17532 0.18231 0.19266 0.21053 0.22481 0.23037 0.23452 0.24000 0.25304 0.26910 0.27442 0.28612 0.29549 0.30137 0.30332 0.32124 0.33029 0.33465 0.33774 0.34564 0.35241 0.35337 0.35647 0.37297 0.37663 0.38272 0.39055 0.39957 0.40569 0.40884 0.41350 0.42075 0.43726 0.45719 0.46550 0.47743 0.47998 0.49934 0.51237 0.51475 0.54692 0.56444 0.57493 0.59801 0.60297 0.61199 0.62225 0.62986 0.64476 0.64725 0.69240 0.71600 0.71917 0.73697 0.74431 0.78173 0.79730 0.80712 0.82919 0.83827 0.86789 0.87840 0.90382 0.91541 0.92913 0.94200 0.95187 0.99496 0.99764 1.00719 1.02286 1.03117 1.05156 1.06591 1.07183 1.08822 1.10621 1.15986 1.17376 1.21482 1.22398 1.25768 1.27786 1.32681 1.35156 1.41237 1.42562 1.45040 1.55464 5.07615 5.08190 5.13584 7.39532 22.27166 22.34781 22.51047 22.53370 22.55239 22.59512 22.61844 22.63622 22.68097 22.68409 22.75918 31.38849 31.50989 41.42988 41.44171 191.63575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.959102 -0.512110 -0.538946 -0.489315 -0.004646 -0.036641 0.454138 -0.229404 -0.244770 -0.395084 -0.330834 -0.799451 0.174008 -0.778580 -0.168932 -0.516019 0.285705 0.281879 0.244046 0.242722 0.301121 0.236200 0.229003 0.239245 0.230665 0.253775 0.241897 0.213684 0.214995 0.242548 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N N C C C C C C C C C C C 0.959102 -0.512110 -0.538946 -0.188194 -0.004646 -0.036641 0.454138 0.056301 0.037108 -0.151038 -0.088112 -0.095002 0.174008 -0.052243 0.044752 -0.058476 0.00000 2.80900673e-01 1.75028026e+00 -1.19971736e+00 2.25875052e+02 -7.76630282e+00 1.88757847e+02 -3.71977857e+00 2.21104468e+01 1.33489362e+02 -18.2472 -2.9467 0.0016 0.0023 0.0026 4.0164 15.0144 25.4761 30.9895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4896 25.2610 30.9295 32.6732 68.1535 86.3506 105.2369 128.5430 134.0841 154.8338 171.8609 185.9216 225.0577 264.7702 285.9996 305.0078 334.3279 368.1403 391.5067 406.6079 407.8401 421.5556 451.1858 508.1697 517.9364 585.3991 601.1671 620.5141 672.6334 708.6695 714.6864 776.2167 804.3356 825.4089 834.2775 849.1319 947.0908 948.2181 962.5206 967.9477 983.5639 987.3179 990.0396 998.4550 1024.8112 1028.6102 1050.0942 1053.0803 1115.0065 1119.6926 1185.6277 1217.2719 1245.6071 1296.5157 1297.8101 1302.3995 1380.5565 1391.6409 1392.1220 1400.6882 1418.1886 1463.9412 1470.2377 1472.6099 1473.1438 1475.7726 1526.8695 1594.4417 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