Gaussian 09 GINC-KIMIK2070 CBGUSER 000211451 EM64L-G09RevD.01 19-Nov-2017 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 178.12319999999994 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,6,5,8,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27OO1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s2s3s6;s4;s3;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24013.inp" -scrdir="/scratch/" chk=000211451.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 000211451 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 22 7 4 7 9 5 8 6 15 16 7 17 18 10 11 19 20 21 12 23 13 24 14 25 14 26 27 1.4328 0.9797 1.2113 1.484 1.4054 1.4739 1.5584 1.5158 1.5332 1.1048 1.1046 1.5219 1.1062 1.1065 1.4031 1.4004 1.1063 1.1038 1.1033 1.3965 1.09 1.3984 1.0935 1.3996 1.0888 1.3977 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 1 1 1 3 3 5 4 4 4 6 6 15 5 5 5 7 7 17 2 2 3 4 4 10 3 3 3 19 19 20 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 7 9 9 3 5 8 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 3 6 6 10 11 11 19 20 21 20 21 21 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 111.7436 114.1646 121.8792 123.8766 108.3985 109.8407 106.0887 104.1282 114.2191 114.0773 106.9431 109.8299 110.8061 112.1472 111.507 105.6591 106.6774 112.4425 112.2316 109.9966 109.9075 105.615 124.3028 127.7215 107.973 119.4843 120.4759 120.0335 109.7284 110.9097 110.2896 108.4802 108.8684 108.5126 119.8528 120.134 120.0123 119.872 119.6456 120.4818 120.1289 119.8888 119.9823 120.1316 119.7827 120.0858 119.981 119.9612 120.0577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 22 22 22 7 7 7 9 9 9 4 4 9 9 4 4 4 7 7 7 1 1 1 3 3 3 8 8 8 1 1 3 3 5 5 4 4 4 15 15 15 16 16 16 5 5 17 17 18 18 4 4 11 11 4 4 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 26 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 5 8 1 5 8 1 5 8 2 6 2 6 19 20 21 19 20 21 6 15 16 6 15 16 6 15 16 10 11 10 11 10 11 7 17 18 7 17 18 7 17 18 2 3 2 3 2 3 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 45.2571 -67.9151 168.3422 -115.3027 1.606 126.6719 67.8224 -175.2689 -50.203 179.9647 0.5218 -3.2317 177.3254 -171.8868 68.279 -51.9615 11.5478 -108.2864 131.4731 112.8637 -9.0602 -125.4177 -3.0381 -124.962 118.6805 -128.1944 109.8817 -6.4758 -170.6533 10.2663 -51.3173 129.6023 68.2968 -110.7837 3.403 -117.2591 123.8306 123.8582 3.1962 -115.7141 -117.8729 121.4651 2.5548 178.1047 -2.477 -59.6797 119.7386 56.1966 -124.3851 -178.9575 1.381 0.127 -179.5344 178.911 -1.3602 -0.1644 179.5644 0.007 -179.9294 179.6688 -0.2676 0.0679 -179.9958 -179.6586 0.2776 -0.1035 179.9593 179.8329 -0.1043 0.0659 -179.9969 -179.8701 0.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5785 LenP2D= 20093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.03D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00198 0.00621 0.00675 0.00936 0.01073 0.01552 0.02068 0.02094 0.02102 0.02104 0.02110 0.02115 0.02118 0.02135 0.02358 0.03309 0.04398 0.05172 0.05694 0.05834 0.06918 0.07193 0.07302 0.07658 0.08195 0.08635 0.10039 0.10983 0.13835 0.15628 0.15818 0.16000 0.16000 0.16001 0.16005 0.16022 0.16075 0.16699 0.20370 0.22002 0.22007 0.22882 0.23680 0.24257 0.25136 0.25542 0.26927 0.28681 0.29792 0.31357 0.32494 0.33002 0.33021 0.33169 0.33220 0.33275 0.33293 0.33408 0.34627 0.34844 0.34941 0.34949 0.35010 0.35117 0.37536 0.41657 0.41937 0.44209 0.45506 0.45878 0.45917 0.49208 0.52455 0.90480 RFO step: Lambda=-3.43686858D-08. 1 2 3 0.00155872 0.00000186 0.00000000 0.00000185 0.00000069 0.00000069 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 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.79508 1.87362 2.38300 2.79165 2.64316 2.77205 2.96534 2.89246 2.92217 2.08264 2.08224 2.90314 2.09022 2.08233 2.67965 2.67213 2.08345 2.08664 2.08680 2.66669 2.07392 2.67217 2.06501 2.67421 2.07067 2.67046 2.07085 2.07073 1.89017 1.99794 2.13419 2.13789 1.92645 1.94909 1.85258 1.78957 1.96981 1.97857 1.84664 1.91138 1.90410 1.99450 1.92674 1.87924 1.82724 1.98053 1.98211 1.89100 1.91518 1.86594 2.18332 2.21773 1.88187 2.07891 2.12036 2.08334 1.87754 1.94074 1.92342 1.90756 1.91715 1.89738 2.10239 2.08749 2.09326 2.09693 2.07518 2.11106 2.09565 2.09171 2.09581 2.10121 2.08810 2.09387 2.08684 2.09712 2.09922 1.05558 -0.92322 -3.08757 -1.80742 0.27112 2.40598 1.16445 -3.04020 -0.90533 3.06078 -0.05721 0.08931 -3.02868 -2.91988 1.27515 -0.83009 0.03843 -2.04974 2.12821 1.69337 -0.46416 -2.51693 -0.36923 -2.52676 1.70366 -2.49815 1.62751 -0.42526 -2.93229 0.24592 -0.81994 2.35826 1.20502 -1.89995 0.34508 -1.71348 2.43389 2.44932 0.39076 -1.74505 -1.71274 2.51189 0.37608 2.97750 -0.18830 -1.18706 1.93033 0.84437 -2.32143 -3.10366 0.04771 0.00211 -3.12971 3.10203 -0.04645 -0.00285 3.13185 0.00112 -3.13791 3.13290 -0.00612 0.00038 3.14155 -3.13418 0.00699 -0.00359 3.14052 3.13543 -0.00365 0.00285 -3.14126 -3.13832 0.00076 0.00007 -0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00013 0.00003 -0.00008 0.00001 0.00004 -0.00006 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00012 0.00002 0.00008 -0.00003 -0.00013 0.00000 0.00001 0.00008 -0.00006 -0.00010 0.00006 0.00010 -0.00004 0.00004 -0.00004 -0.00004 0.00003 0.00005 0.00001 -0.00001 0.00004 -0.00009 0.00006 -0.00006 0.00005 0.00002 -0.00011 -0.00012 0.00015 0.00016 -0.00005 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00150 -0.00153 -0.00152 0.00012 0.00011 0.00022 0.00071 0.00071 0.00082 0.00058 0.00002 -0.00003 -0.00059 -0.00258 -0.00264 -0.00262 -0.00194 -0.00200 -0.00198 -0.00012 -0.00015 -0.00017 -0.00020 -0.00022 -0.00025 -0.00025 -0.00028 -0.00030 -0.00139 -0.00177 -0.00138 -0.00176 -0.00131 -0.00169 0.00021 0.00019 0.00021 0.00010 0.00009 0.00011 0.00019 0.00018 0.00020 -0.00072 -0.00015 -0.00076 -0.00019 -0.00074 -0.00017 -0.00031 -0.00020 0.00006 0.00017 0.00030 0.00041 -0.00008 0.00003 -0.00002 -0.00001 -0.00013 -0.00012 0.00005 0.00003 -0.00005 -0.00008 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00015 -0.00001 -0.00004 -0.00002 0.00002 0.00005 -0.00012 0.00004 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00012 -0.00003 -0.00002 -0.00002 -0.00015 -0.00014 0.00018 0.00000 0.00007 0.00003 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00007 -0.00005 0.00005 -0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00007 0.00010 -0.00004 -0.00002 -0.00009 0.00008 0.00009 -0.00008 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00015 0.00008 0.00042 0.00019 0.00025 0.00001 -0.00022 -0.00015 -0.00019 -0.00020 0.00022 0.00021 -0.00141 -0.00145 -0.00147 -0.00185 -0.00189 -0.00191 -0.00034 -0.00038 -0.00033 -0.00010 -0.00013 -0.00009 -0.00019 -0.00023 -0.00019 -0.00063 -0.00025 -0.00066 -0.00027 -0.00059 -0.00021 -0.00001 -0.00010 -0.00008 0.00004 -0.00006 -0.00003 0.00001 -0.00008 -0.00006 0.00012 0.00013 0.00023 0.00024 0.00020 0.00020 0.00018 0.00009 -0.00019 -0.00028 -0.00015 -0.00019 0.00024 0.00020 0.00003 0.00000 0.00012 0.00009 -0.00013 -0.00006 -0.00009 -0.00002 0.00008 -0.00003 0.00011 0.00000 -0.00003 0.00007 -0.00010 0.00001 0.00020 -0.00003 0.00009 0.00001 -0.00006 0.00006 -0.00008 -0.00002 0.00004 -0.00001 0.00002 -0.00008 -0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00011 -0.00008 0.00010 0.00000 -0.00007 -0.00017 0.00005 0.00000 0.00008 0.00011 -0.00005 -0.00007 0.00003 0.00011 -0.00002 0.00001 -0.00004 0.00004 -0.00002 0.00009 -0.00002 -0.00004 0.00004 -0.00008 0.00005 -0.00014 0.00016 -0.00002 -0.00013 -0.00021 0.00023 0.00025 -0.00013 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00152 -0.00138 -0.00144 0.00054 0.00030 0.00047 0.00073 0.00049 0.00067 0.00039 -0.00017 0.00018 -0.00038 -0.00399 -0.00409 -0.00409 -0.00378 -0.00389 -0.00389 -0.00046 -0.00052 -0.00050 -0.00029 -0.00036 -0.00034 -0.00045 -0.00051 -0.00049 -0.00202 -0.00202 -0.00203 -0.00203 -0.00190 -0.00190 0.00020 0.00009 0.00014 0.00013 0.00003 0.00007 0.00021 0.00010 0.00014 -0.00060 -0.00003 -0.00053 0.00004 -0.00054 0.00003 -0.00013 -0.00011 -0.00013 -0.00011 0.00015 0.00022 0.00016 0.00023 0.00001 -0.00001 0.00000 -0.00003 -0.00007 -0.00003 -0.00014 -0.00010 0.00007 -0.00003 0.00010 0.00000 -0.00004 0.00006 -0.00009 0.00001 2.79529 1.87359 2.38309 2.79166 2.64310 2.77212 2.96526 2.89244 2.92221 2.08262 2.08227 2.90307 2.09020 2.08235 2.67968 2.67210 2.08345 2.08659 2.08682 2.66669 2.07392 2.67218 2.06499 2.67421 2.07067 2.67045 2.07085 2.07073 1.89007 1.99786 2.13429 2.13790 1.92638 1.94892 1.85263 1.78958 1.96989 1.97868 1.84659 1.91131 1.90413 1.99461 1.92671 1.87924 1.82720 1.98056 1.98209 1.89110 1.91516 1.86589 2.18336 2.21765 1.88192 2.07878 2.12052 2.08332 1.87741 1.94053 1.92365 1.90781 1.91702 1.89737 2.10241 2.08751 2.09322 2.09693 2.07517 2.11106 2.09564 2.09173 2.09582 2.10122 2.08810 2.09387 2.08684 2.09712 2.09922 1.05406 -0.92459 -3.08901 -1.80688 0.27142 2.40646 1.16518 -3.03971 -0.90467 3.06117 -0.05739 0.08950 -3.02905 -2.92386 1.27106 -0.83418 0.03464 -2.05363 2.12433 1.69291 -0.46468 -2.51743 -0.36952 -2.52711 1.70332 -2.49859 1.62700 -0.42575 -2.93431 0.24390 -0.82198 2.35623 1.20312 -1.90186 0.34527 -1.71339 2.43403 2.44946 0.39079 -1.74498 -1.71253 2.51198 0.37622 2.97690 -0.18832 -1.18759 1.93038 0.84382 -2.32139 -3.10379 0.04760 0.00198 -3.12982 3.10219 -0.04623 -0.00269 3.13208 0.00113 -3.13792 3.13290 -0.00615 0.00031 3.14152 -3.13432 0.00689 -0.00352 3.14049 3.13553 -0.00365 0.00281 -3.14121 -3.13840 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000010 0.007294 0.001559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.575000e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 22 7 4 7 9 5 8 6 15 16 7 17 18 10 11 19 20 21 12 23 13 24 14 25 14 26 27 1.4791 0.9915 1.261 1.4773 1.3987 1.4669 1.5692 1.5306 1.5463 1.1021 1.1019 1.5363 1.1061 1.1019 1.418 1.414 1.1025 1.1042 1.1043 1.4112 1.0975 1.4141 1.0928 1.4151 1.0958 1.4131 1.0958 1.0958 -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 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 4 4 4 7 1 1 1 3 3 5 4 4 4 6 6 15 5 5 5 7 7 17 2 2 3 4 4 10 3 3 3 19 19 20 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 7 9 9 3 5 8 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 3 6 6 10 11 11 19 20 21 20 21 21 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 108.299 114.4735 122.2799 122.4923 110.3777 111.6748 106.1448 102.5351 112.862 113.3637 105.8046 109.5141 109.097 114.2763 110.3939 107.6723 104.693 113.4759 113.5666 108.3465 109.7315 106.9104 125.0949 127.0665 107.823 119.1128 121.4877 119.3667 107.575 111.1961 110.204 109.2951 109.8448 108.7119 120.4581 119.6043 119.9352 120.145 118.899 120.9548 120.0721 119.8464 120.0813 120.3904 119.6396 119.9701 119.5673 120.1562 120.2763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 22 22 22 7 7 7 9 9 9 4 4 9 9 4 4 4 7 7 7 1 1 1 3 3 3 8 8 8 1 1 3 3 5 5 4 4 4 15 15 15 16 16 16 5 5 17 17 18 18 4 4 11 11 4 4 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 5 8 1 5 8 1 5 8 2 6 2 6 19 20 21 19 20 21 6 15 16 6 15 16 6 15 16 10 11 10 11 10 11 7 17 18 7 17 18 7 17 18 2 3 2 3 2 3 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 60.4802 -52.8964 -176.9045 -103.5573 15.534 137.8528 66.7181 -174.1905 -51.8718 175.3696 -3.278 5.1173 -173.5304 -167.2965 73.0606 -47.5606 2.2016 -117.4413 121.9376 97.0231 -26.5944 -144.2094 -21.1552 -144.7726 97.6124 -143.1332 93.2493 -24.3657 -168.0079 14.09 -46.9794 135.1185 69.0428 -108.8593 19.7715 -98.1753 139.4519 140.3357 22.3889 -99.9839 -98.1327 143.9204 21.5476 170.598 -10.7887 -68.0134 110.5999 48.3787 -133.008 -177.8264 2.7336 0.1208 -179.3191 177.7335 -2.6613 -0.1634 179.4418 0.064 -179.7889 179.5021 -0.3509 0.0218 179.9975 -179.5751 0.4005 -0.2057 179.9384 179.6469 -0.209 0.1633 -179.981 -179.8123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:9,14,12,13,10,11,6,5,8,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27OO1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s2s3s6;s4;s3;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.420437 0.000000 2.365879 2.315402 0.000000 1.432755 3.579128 1.484045 0.000000 2.448864 3.632413 2.399986 1.558371 0.000000 3.422090 2.457520 2.368831 2.484302 1.533188 0.000000 3.360120 1.211307 1.405370 2.425903 2.450769 1.521941 0.000000 2.356717 4.649991 2.519054 1.515793 2.579444 3.668709 3.586213 0.000000 3.082141 2.918792 1.473905 2.585573 3.821637 3.795229 2.540996 3.095423 0.000000 3.671900 4.732677 3.030240 2.521870 3.210699 3.982393 3.834801 1.403088 3.478280 0.000000 2.638661 5.917597 3.661558 2.532144 3.590176 4.874833 4.846250 1.400361 3.983516 2.428268 0.000000 4.770779 6.045116 4.364382 3.807092 4.488917 5.340416 5.209850 2.422744 4.569404 1.396532 2.799135 0.000000 4.033401 7.010920 4.824601 3.815280 4.768191 6.034936 5.993231 2.422215 4.965443 2.799100 1.398378 2.422377 0.000000 4.916021 7.066584 5.109670 4.313136 5.135446 6.229883 6.145149 2.797504 5.212864 2.423127 2.423119 1.399640 1.397747 0.000000 2.446176 4.382894 3.183460 2.194828 1.104823 2.201921 3.245042 3.237916 4.554212 4.103097 3.919113 5.291173 5.151288 5.732074 0.000000 3.230265 4.322835 3.148598 2.207172 1.104618 2.193772 3.197337 2.596560 4.485124 2.891103 3.578115 3.999280 4.520471 4.694386 1.760575 0.000000 3.819306 2.823029 3.113359 3.235725 2.206614 1.106164 2.165943 4.571497 4.480719 5.037974 5.658644 6.397475 6.897031 7.213518 2.372663 2.961426 0.000000 4.393959 2.803547 3.143278 3.280278 2.204255 1.106503 2.165060 4.174162 4.485177 4.145332 5.453759 5.406446 6.463151 6.444527 2.935096 2.357250 1.762630 0.000000 3.980129 2.529150 2.120632 3.491931 4.503461 4.111230 2.643016 4.139871 1.106281 4.370725 5.086954 5.457843 6.046842 6.207801 5.241887 5.216996 4.674805 4.728005 0.000000 3.645757 3.571379 2.133517 2.953039 4.234119 4.348102 3.195040 2.913654 1.103756 2.946732 3.768735 3.818715 4.483426 4.506069 5.080208 4.661776 5.195195 4.860339 1.793385 0.000000 2.792666 3.764588 2.125410 2.832446 4.228519 4.427266 3.316669 3.325285 1.103272 4.025040 3.858660 5.014310 4.883739 5.383905 4.752723 4.974983 4.980851 5.262617 1.797358 1.791308 0.000000 0.979668 4.157179 2.476498 2.013080 2.716160 3.340086 3.218557 3.233363 3.201417 4.458387 3.613821 5.642419 5.005222 5.868693 2.559759 3.691338 3.481868 4.413754 3.890232 4.001606 2.860003 0.000000 4.079493 4.026257 2.815306 2.722658 3.119577 3.480153 3.268701 2.166134 3.379657 1.089950 3.416509 2.158937 3.889036 3.410760 4.162814 2.815102 4.583198 3.445641 4.063280 2.906244 4.175201 4.701674 0.000000 2.238421 6.210866 3.923365 2.733447 3.778128 5.108884 5.121865 2.161433 4.253084 3.416990 1.093550 3.892652 2.168577 3.416970 3.827658 3.974120 5.720734 5.843001 5.339057 4.271123 3.881299 3.151024 4.316771 0.000000 5.756941 6.432519 5.047612 4.677239 5.217397 5.883715 5.727675 3.409673 5.201723 2.156655 3.887918 1.088784 3.408831 2.160447 6.095973 4.635080 6.974492 5.768949 5.961368 4.353981 5.775688 6.586260 2.484275 4.981431 0.000000 4.645289 7.986612 5.743345 4.687656 5.639334 6.974926 6.956868 3.408094 5.810654 3.887983 2.157264 3.409924 1.088884 2.159929 5.877197 5.419213 7.773673 7.454576 6.897679 5.363532 5.572084 5.593766 4.977917 2.493964 4.309115 0.000000 5.970463 8.073875 6.167118 5.402024 6.186917 7.273786 7.189282 3.886415 6.185101 3.408952 3.409886 2.160327 2.159652 1.088911 6.767208 5.676175 8.269393 7.425791 7.148400 5.397887 6.340416 6.929122 4.308593 4.317052 2.487558 2.489005 0.000000 1.3653050 0.4680611 0.4462129 -9.92370 -9.91523 -9.91099 -9.90943 -9.90757 -9.90711 -9.90575 -9.90461 -9.90068 -0.97764 -0.96167 -0.85627 -0.78762 -0.73547 -0.70245 -0.68177 -0.63613 -0.63464 -0.57271 -0.55447 -0.53510 -0.50604 -0.48197 -0.47616 -0.43661 -0.41652 -0.40429 -0.40218 -0.39507 -0.38849 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-0.04243 -0.00012 0.00005 0.02129 0.02074 -0.09404 -0.02654 -0.02681 -0.04978 -0.00581 -0.02399 0.00055 -0.14258 0.07506 0.07300 -0.01904 -0.00301 -0.00036 -0.00540 0.00670 -0.00040 0.00126 0.00083 -0.00096 0.04524 -0.01937 -0.05717 -0.26035 -0.64371 0.13888 0.09313 -0.30559 0.26060 -0.33834 -0.43358 0.02625 0.45355 0.21551 0.13020 0.05661 -0.63183 -0.29848 -0.01394 -0.19168 0.56029 -0.42208 -0.23835 0.32587 -0.18982 0.38550 -0.42846 -0.18714 0.71499 -0.68280 -0.41454 0.00949 -0.01624 -0.21201 0.64517 -0.47724 2.03820 1.44528 -0.14748 -1.18183 -0.52254 -0.25668 -0.23483 -0.43382 -0.74577 -0.28526 -0.23796 -0.62144 0.41688 -0.24231 0.44035 -0.44054 -0.18566 0.18096 0.43353 0.94356 0.05866 2.39327 -2.56140 0.60361 -0.61276 1.34634 0.30784 -0.53461 -0.25872 -0.06228 0.30723 0.07388 0.03472 0.23663 -0.03957 -0.21990 0.63466 0.10221 0.75155 -0.23708 -0.03108 0.03028 0.38791 0.84108 0.69008 -0.23531 -0.52687 1.15236 0.61079 -2.05543 0.35537 0.51570 0.90689 1.59467 -2.23142 -1.95768 -0.47431 -0.86250 -1.14624 -1.73911 -0.06443 0.01591 -0.09790 0.04305 -0.08862 -0.02793 -0.04816 -0.03766 -0.06908 0.02157 0.08915 0.02912 -0.02896 -0.00633 -0.00506 0.00130 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13226 0.85949 0.93806 0.90643 1.11142 1.02803 1.33449 0.33568 0.28596 0.52414 1.13242 0.85927 0.97067 0.82679 1.10343 1.04956 1.26616 0.28279 0.32730 0.39196 1.15925 0.83101 0.82152 0.70780 0.99915 1.12080 0.94796 0.16269 0.36854 0.09024 1.17449 0.81378 0.75123 0.50934 0.89488 0.72926 0.86900 0.06814 0.00453 0.02091 1.17425 0.81416 0.72345 0.63569 0.88046 0.93246 0.86786 0.11658 0.26059 0.12682 1.17421 0.81422 0.72482 0.63344 0.89337 0.92161 0.88459 0.13501 0.21507 0.13926 1.17452 0.81408 0.79275 0.21900 0.82920 0.77197 0.90540 0.08926 0.13470 0.11977 1.17434 0.81387 0.75541 0.39602 0.89538 0.92991 0.78897 -0.17347 -0.20518 0.21614 1.17422 0.81441 0.73122 0.70893 0.97255 0.96016 0.76315 0.20819 0.21219 0.08580 1.17434 0.81400 0.75014 0.53871 0.93589 0.92776 0.77252 0.13533 0.10742 0.24300 1.17436 0.81400 0.75279 0.55449 0.91559 0.96137 0.75040 0.01201 0.24543 0.22251 1.17438 0.81412 0.75571 0.51031 0.91738 0.94378 0.76189 -0.02779 0.14818 0.23527 1.17438 0.81411 0.75523 0.51417 0.93327 0.92959 0.75919 0.08572 0.00693 0.24361 1.17439 0.81414 0.75595 0.52400 0.93711 0.92167 0.76098 0.12969 -0.01035 0.23707 0.51032 0.23426 0.51330 0.23149 0.50852 0.24043 0.50776 0.23984 0.50331 0.23792 0.51082 0.23937 0.51035 0.25150 0.48771 0.16192 0.51821 0.23428 0.51089 0.19661 0.51928 0.24867 0.51930 0.24904 0.51914 0.24805 -1.9268 1.1831 -1.0383 2.4880 -90.2234 -79.4125 -79.2509 10.6976 -5.2804 1.2942 -7.2611 3.5498 3.7114 10.6976 -5.2804 1.2942 -103.7910 -9.2698 -3.0418 -9.3275 31.6243 -9.8452 16.1478 -2.5666 -3.1159 2.2098 -2581.2310 -567.7909 -541.6522 123.9209 -17.4179 43.2335 24.7447 79.5722 15.4988 -485.8262 -507.1623 -195.4187 18.4403 13.1063 -4.0900 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 0 178.12319999999994 AuxInfo=1/0/N:9,14,12,13,10,11,6,5,8,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27OO1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s2s3s6;s4;s3;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.410978 0.000000 2.427292 2.361080 0.000000 1.479093 3.622421 1.477276 0.000000 2.522802 3.667146 2.377173 1.569192 0.000000 3.322307 2.507135 2.373164 2.485016 1.546344 0.000000 3.314289 1.261031 1.398701 2.418822 2.440579 1.536277 0.000000 2.406154 4.763443 2.506419 1.530625 2.590397 3.778832 3.647196 0.000000 3.131425 2.920697 1.466908 2.578525 3.798808 3.784875 2.512478 3.085512 0.000000 3.731383 4.898070 2.982564 2.542741 3.227213 4.211034 3.949190 1.418008 3.409458 0.000000 2.708182 6.038161 3.703568 2.569675 3.607318 4.941016 4.908463 1.414028 4.055087 2.444753 0.000000 4.851796 6.239647 4.345121 3.847325 4.510812 5.585769 5.345637 2.455762 4.539687 1.411151 2.826814 0.000000 4.117365 7.170067 4.868370 3.864727 4.789758 6.155063 6.089094 2.450976 5.042705 2.819569 1.414051 2.444004 0.000000 5.010404 7.262186 5.133133 4.368874 5.163741 6.430507 6.276729 2.839060 5.251596 2.448521 2.453227 1.415130 1.413147 0.000000 2.565773 4.551805 3.271741 2.198253 1.102085 2.237654 3.350217 3.113276 4.635737 3.974183 3.764167 5.127074 4.965829 5.546879 0.000000 3.380203 4.156163 2.936912 2.192688 1.101876 2.189251 3.015220 2.613009 4.274856 2.812085 3.686049 3.961996 4.622427 4.740479 1.779329 0.000000 3.479701 2.883946 3.034291 3.094150 2.230997 1.106095 2.157158 4.533240 4.345736 5.170339 5.537802 6.548043 6.842588 7.280378 2.471386 3.067748 0.000000 4.371524 2.796804 3.192471 3.383223 2.228886 1.101920 2.171965 4.468634 4.547094 4.617388 5.699172 5.920946 6.798466 6.898187 2.887028 2.401542 1.773903 0.000000 3.982906 2.447514 2.084240 3.453623 4.436416 4.039475 2.554783 4.125274 1.102517 4.312933 5.151732 5.444277 6.130589 6.262139 5.314701 4.934049 4.508689 4.689331 0.000000 3.741462 3.632513 2.131283 2.986641 4.229216 4.421803 3.228384 2.948134 1.104201 2.891058 3.891295 3.804052 4.609703 4.579852 5.123000 4.454305 5.149999 5.055553 1.799817 0.000000 2.808721 3.716047 2.119000 2.800364 4.209324 4.352808 3.243073 3.276842 1.104285 3.926354 3.900393 4.952556 4.932335 5.389696 4.849312 4.828836 4.729009 5.259178 1.805990 1.794732 0.000000 0.991475 4.126250 2.613675 2.022776 2.640661 3.043495 3.128723 3.274515 3.414070 4.509853 3.689278 5.722329 5.101414 5.970675 2.580513 3.673423 2.900752 4.135657 4.047761 4.231253 3.107678 0.000000 4.127253 4.194460 2.722370 2.732382 3.140653 3.769122 3.394567 2.180084 3.240594 1.097473 3.438366 2.177490 3.917010 3.442587 4.084187 2.646623 4.819927 3.994824 3.930928 2.754747 4.023565 4.734614 0.000000 2.297945 6.292191 3.985111 2.764146 3.792679 5.093712 5.146868 2.164963 4.356608 3.429761 1.092755 3.919471 2.187064 3.448226 3.702781 4.122666 5.485364 5.969406 5.426877 4.423312 3.970712 3.225052 4.333177 0.000000 5.838858 6.641972 5.013204 4.716995 5.240692 6.171409 5.878293 3.446434 5.144352 2.175111 3.922549 1.095752 3.438752 2.181217 5.938620 4.560489 7.201335 6.349064 5.921791 4.296256 5.690446 6.665128 2.504150 5.015172 0.000000 4.731450 8.143916 5.806853 4.742951 5.663871 7.069572 7.048867 3.440906 5.920911 3.915410 2.175567 3.438412 1.095848 2.178316 5.689492 5.556720 7.673366 7.756497 7.015741 5.525600 5.661131 5.699373 5.012843 2.518121 4.346586 0.000000 6.071987 8.285752 6.197441 5.464570 6.219079 7.490854 7.333749 3.934844 6.234168 3.441893 3.446661 2.182048 2.181547 1.095785 6.573545 5.729036 8.357134 7.909319 7.217921 5.480170 6.358514 7.041290 4.348114 4.356506 2.514833 2.513039 0.000000 1.3972771 0.4537978 0.4281962 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= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5781 LenP2D= 20000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.82D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.069430193146 -631.036823891763 0.032606301383 -631.258764625560 -0.221940733797 -631.265901599725 -0.007136974165 -631.358748486771 -0.092846887045 -631.362264515525 -0.003516028755 -631.362614014732 -0.000349499207 -631.362687931845 -0.000073917113 -631.362691776819 -0.000003844974 -631.362785564506 -0.000093787688 -631.362785798334 -0.000000233828 -631.362785819229 -0.000000020895 -631.362785891806 -0.000000072577 -631.362785895014 -0.000000003209 -631.362785895383 -0.000000000368 -631.362785895427 -0.000000000045 -631.362785895437 -0.000000000010 -631.362785895 17 6.288073570715e+02 -3.272439030071e+03 1.112326305222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.58063647e-01 4.65448442e-01 -4.08498475e-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 8 8 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 -0.013945149 0.026030735 0.009037113 0.057266063 -0.035784415 0.028095050 -0.006032960 -0.006399698 -0.003494268 0.012494858 -0.002613743 0.002293827 -0.003925601 -0.004274063 -0.011439086 0.005189289 -0.001320220 -0.012857036 -0.050817562 0.031141921 -0.017250149 0.007566340 0.001880738 0.000390946 0.001941004 0.000314345 -0.002233506 0.004902682 -0.003273274 -0.001455961 0.000088813 0.011927517 0.000585951 -0.001639060 -0.010090259 -0.000621799 -0.006501428 0.005478529 0.001308171 -0.010819466 -0.003972851 0.001334187 -0.001448507 0.000081443 0.003861095 0.000687591 -0.000392553 0.002613004 0.001093124 -0.001139055 0.002856596 0.000981676 -0.000155997 0.003225564 -0.000554906 0.000723331 -0.004766190 -0.001023850 -0.000485746 0.000098861 -0.000644479 0.000767113 -0.000297676 0.009006805 -0.000445846 -0.001828090 0.003917833 -0.002916729 -0.000587644 0.001279879 -0.001511229 -0.000137740 -0.000972835 -0.004712158 -0.000053604 -0.003605221 0.002909171 0.000723002 -0.004484933 -0.001767008 0.000599381 0.057266063 0.011959738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.371999033597 -631.372020588607 -0.000021555010 -631.372019725057 0.000000863550 -631.372020783653 -0.000001058595 -631.372020791260 -0.000000007608 -631.372020800292 -0.000000009032 -631.372020800616 -0.000000000324 -631.372020800649 -0.000000000034 -631.372020800636 0.000000000014 -631.372020801 9 6.282647851863e+02 -3.255925755640e+03 1.104339526712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 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 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 -18.776084 -18.736177 -14.036313 -10.011594 -10.000549 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0.566857 0.607713 0.616932 0.632344 0.657956 0.673719 0.688419 0.699925 0.731461 0.759239 0.778469 0.807197 0.830135 0.848102 0.892826 0.904843 0.911542 0.923581 0.928781 0.954353 0.961866 0.966850 1.040753 1.043007 1.058977 1.066473 1.093664 1.102914 1.118929 1.140848 1.165783 1.177980 1.187064 1.205057 1.252199 1.306247 1.356303 1.391842 1.476749 1.497980 1.671365 1.767127 22.302796 22.434127 22.525303 22.553821 22.562955 22.577391 22.623852 22.657342 22.667733 22.684336 22.774775 31.506938 41.542755 41.557826 29.117110 29.117602 22.045199 15.961032 15.957423 15.953936 15.957238 15.956670 15.955345 15.955456 15.954760 15.956165 15.955897 15.954475 2.278735 2.581325 2.208973 1.512713 1.474240 1.626667 1.611149 1.671959 1.603545 1.456578 1.449148 1.584874 1.655024 1.320470 1.211505 1.108914 1.382690 1.335246 1.515293 1.377112 1.223674 1.350651 1.285241 1.533776 1.236951 1.851146 1.320189 1.368407 1.394916 1.505570 1.493890 1.784441 2.207506 1.154463 1.266276 2.081084 2.309744 1.432136 1.410592 2.143669 1.407207 1.520820 1.611949 1.452695 1.238587 1.523413 1.269195 1.277899 1.186324 1.369995 1.397587 1.331191 1.343860 1.394941 1.326169 1.618867 1.460111 1.847156 1.177953 1.080472 1.231700 1.586884 1.369310 1.326807 1.581342 1.363854 1.487176 1.409084 1.663690 1.654342 1.464104 2.009476 1.650530 1.717250 2.012526 2.022823 1.874250 2.097388 1.967970 1.681752 1.942843 1.669296 1.919692 1.877717 1.640812 2.031713 2.115655 2.116264 2.040994 1.878370 1.705457 2.050453 2.683950 2.149500 2.361798 2.153837 2.277448 2.248575 2.715005 2.338355 1.883780 2.212741 2.260158 2.589328 2.671848 2.619802 2.674386 2.681613 2.846695 2.766866 2.876133 2.943502 2.869595 2.974797 3.058064 3.024787 2.950329 2.833393 3.044257 2.957831 2.818620 2.654501 2.651685 2.638350 2.628564 2.625732 2.659472 2.759656 2.618496 2.751095 3.216417 2.782129 2.815123 3.120667 3.775190 2.993471 5.144208 5.123011 57.409661 57.406527 57.411845 57.406057 57.395448 57.404273 57.401768 57.380557 57.389663 57.398004 57.382293 80.075115 105.845533 105.844777 6.282647851863D+02 PT1775.300S 2017-11-19T17:29:56.000+01:00 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 O O 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 -0.455957 -0.210349 -0.208977 0.164446 -0.532325 -0.535612 0.149356 0.408624 -0.630814 -0.399098 -0.402962 -0.233224 -0.216193 -0.244644 0.255418 0.255214 0.251044 0.252399 0.258771 0.249814 0.238148 0.350377 0.247511 0.292505 0.232045 0.231666 0.232818 0.00000 -9.92203 -9.92180 -9.91741 -9.91732 -9.91271 -9.91232 -9.91167 -9.91058 -9.90667 -0.96245 -0.94227 -0.86126 -0.78248 -0.73731 -0.70202 -0.67924 -0.63776 -0.63589 -0.57326 -0.55403 -0.53594 -0.50062 -0.48054 -0.47261 -0.43823 -0.42299 -0.40416 -0.40125 -0.39653 -0.38778 -0.37932 -0.37660 -0.36402 -0.34828 -0.34417 -0.33907 -0.32481 -0.32170 -0.30859 -0.30294 -0.29562 -0.24946 -0.23113 -0.22997 -0.21494 -0.20466 -0.04844 -0.04192 -0.02497 0.02912 0.07260 0.07993 0.09034 0.09267 0.10386 0.11008 0.12409 0.13059 0.13251 0.13542 0.13707 0.15228 0.15369 0.16824 0.17618 0.17911 0.18557 0.20003 0.21034 0.21330 0.21926 0.23270 0.23836 0.24454 0.24976 0.26724 0.27291 0.28192 0.29894 0.31273 0.32085 0.33236 0.33856 0.34502 0.35062 0.36127 0.36799 0.37433 0.37769 0.38794 0.40197 0.40434 0.40990 0.42146 0.42692 0.44411 0.46124 0.46655 0.48916 0.49668 0.50031 0.50568 0.52404 0.54055 0.55597 0.56686 0.60771 0.61693 0.63234 0.65796 0.67372 0.68842 0.69992 0.73146 0.75924 0.77847 0.80720 0.83014 0.84810 0.89283 0.90484 0.91154 0.92358 0.92878 0.95435 0.96187 0.96685 1.04075 1.04301 1.05898 1.06647 1.09366 1.10291 1.11893 1.14085 1.16578 1.17798 1.18706 1.20506 1.25220 1.30625 1.35630 1.39184 1.47675 1.49798 1.67136 1.76713 22.30280 22.43413 22.52530 22.55382 22.56296 22.57739 22.62385 22.65734 22.66773 22.68434 22.77478 31.50694 41.54275 41.55783 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 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 -18.77608 -18.73618 -14.03631 -10.01159 -10.00055 -9.92203 -9.92180 -9.91741 -9.91732 -9.91271 -9.91232 -9.91167 -9.91058 -9.90667 -0.96245 -0.94227 -0.86126 -0.78248 -0.73731 -0.70202 -0.67924 -0.63776 -0.63589 -0.57326 -0.55403 -0.53594 -0.50062 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0.23148 0.50427 0.23455 0.51085 0.24064 0.50898 0.24615 0.48712 0.16577 0.51438 0.23649 0.51147 0.20286 0.51595 0.25524 0.51591 0.25660 0.51572 0.25429 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 O O 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 -0.443893 -0.248112 -0.174886 0.119333 -0.521298 -0.529452 0.160987 0.412219 -0.629968 -0.394097 -0.403099 -0.232091 -0.213475 -0.241429 0.254256 0.257461 0.245005 0.259801 0.261181 0.248502 0.244874 0.347106 0.249123 0.285670 0.228808 0.227484 0.229991 0.00000 -8.95608406e-01 4.58108765e-01 -5.71218609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2764 1.1644 -1.4519 2.9404 -91.2993 -79.4462 -80.0115 10.6628 -6.0330 -0.3581 -7.7137 4.1395 3.5742 10.6628 -6.0330 -0.3581 -115.3956 -10.7636 -5.3127 -10.1490 32.7389 -12.2611 16.1135 -3.8986 -6.2466 1.3148 -2730.4209 -562.9753 -532.4337 131.7457 -15.6150 42.1537 27.7698 86.5597 31.0636 -497.4385 -529.6510 -192.7957 20.5949 11.3717 -5.8075 0 -631.3720208 4.98E-9 2.345E-5 -5.7349231,3.0775808,2.6573423,7.9274956,-4.4854065,-0.2662419 C01 [X(C11H13N1O2)] -0.8956084 0.4581088 -0.5712186 @ 0.000034173 0.000080610 0.000006925 -0.000038266 0.000002229 -0.000033248 0.000003958 -0.000015620 -0.000027056 -0.000029521 -0.000121640 -0.000034228 -0.000002168 0.000011274 0.000031453 0.000001768 0.000003917 0.000043088 0.000063004 0.000043120 0.000022817 0.000009563 0.000041926 0.000012899 -0.000020230 -0.000012062 0.000033923 0.000000790 -0.000010780 -0.000002003 0.000007198 -0.000004148 -0.000008243 -0.000001849 -0.000002751 0.000000853 -0.000006922 0.000000008 0.000002083 0.000001475 0.000004527 0.000004982 -0.000011981 -0.000006794 -0.000005194 -0.000007374 -0.000006077 -0.000013664 0.000004950 -0.000021226 -0.000011571 -0.000000199 -0.000010977 -0.000012016 0.000003197 0.000003918 -0.000006044 -0.000005406 0.000018883 -0.000013127 0.000018578 0.000005635 0.000003374 -0.000019549 -0.000011484 0.000000264 -0.000002170 0.000003586 -0.000001328 -0.000001815 -0.000002567 -0.000002410 -0.000002509 0.000002988 0.000004236 0.000001661 0.000000617 0.000000595 -0.000000357 0.000002889 0.000002643 178.12319999999994 AuxInfo=1/0/N:9,14,12,13,10,11,6,5,8,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27OO1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s2s3s6;s4;s3;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000211451 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,6,5,8,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27OO1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s2s3s6;s4;s3;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24645.inp" -scrdir="/scratch/" chk=000211451-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 000211451 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000217 0.000060 0.007576 0.002249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.013466e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 891.9493933501 166 388 166 51 51 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 27 27 27 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 0 178.12319999999994 AuxInfo=1/0/N:9,14,12,13,10,11,6,5,8,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27OO1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s2s3s6;s4;s3;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.410978 0.000000 2.427292 2.361080 0.000000 1.479094 3.622420 1.477276 0.000000 2.522803 3.667147 2.377173 1.569192 0.000000 3.322307 2.507135 2.373164 2.485016 1.546345 0.000000 3.314289 1.261031 1.398701 2.418822 2.440580 1.536277 0.000000 2.406154 4.763443 2.506418 1.530625 2.590396 3.778832 3.647196 0.000000 3.131425 2.920697 1.466908 2.578526 3.798808 3.784876 2.512479 3.085512 0.000000 3.731383 4.898070 2.982564 2.542741 3.227213 4.211035 3.949190 1.418008 3.409459 0.000000 2.708182 6.038161 3.703567 2.569676 3.607318 4.941016 4.908463 1.414029 4.055087 2.444753 0.000000 4.851796 6.239647 4.345120 3.847325 4.510812 5.585769 5.345636 2.455762 4.539687 1.411151 2.826814 0.000000 4.117365 7.170067 4.868369 3.864727 4.789758 6.155063 6.089094 2.450976 5.042704 2.819569 1.414051 2.444004 0.000000 5.010404 7.262186 5.133133 4.368874 5.163741 6.430508 6.276730 2.839060 5.251597 2.448521 2.453227 1.415131 1.413147 0.000000 2.565774 4.551805 3.271740 2.198252 1.102085 2.237654 3.350217 3.113276 4.635737 3.974183 3.764167 5.127074 4.965829 5.546879 0.000000 3.380203 4.156163 2.936912 2.192688 1.101876 2.189252 3.015220 2.613008 4.274855 2.812084 3.686049 3.961996 4.622426 4.740479 1.779330 0.000000 3.479702 2.883947 3.034292 3.094150 2.230998 1.106095 2.157158 4.533241 4.345737 5.170340 5.537803 6.548043 6.842588 7.280379 2.471386 3.067748 0.000000 4.371525 2.796805 3.192472 3.383223 2.228887 1.101921 2.171965 4.468634 4.547095 4.617389 5.699172 5.920947 6.798466 6.898188 2.887029 2.401542 1.773903 0.000000 3.982906 2.447513 2.084240 3.453623 4.436416 4.039474 2.554783 4.125274 1.102517 4.312934 5.151732 5.444277 6.130589 6.262140 5.314700 4.934049 4.508689 4.689331 0.000000 3.741462 3.632513 2.131282 2.986641 4.229215 4.421803 3.228384 2.948134 1.104201 2.891058 3.891295 3.804052 4.609703 4.579852 5.123000 4.454304 5.149999 5.055553 1.799818 0.000000 2.808721 3.716046 2.119000 2.800364 4.209323 4.352807 3.243073 3.276842 1.104285 3.926354 3.900392 4.952556 4.932335 5.389696 4.849312 4.828836 4.729009 5.259178 1.805990 1.794732 0.000000 0.991475 4.126250 2.613675 2.022776 2.640661 3.043495 3.128723 3.274515 3.414070 4.509853 3.689278 5.722329 5.101413 5.970675 2.580514 3.673423 2.900753 4.135658 4.047761 4.231253 3.107677 0.000000 4.127254 4.194460 2.722370 2.732382 3.140653 3.769123 3.394567 2.180083 3.240595 1.097473 3.438366 2.177490 3.917009 3.442587 4.084186 2.646623 4.819927 3.994824 3.930928 2.754747 4.023565 4.734614 0.000000 2.297944 6.292190 3.985111 2.764146 3.792678 5.093712 5.146868 2.164963 4.356608 3.429761 1.092755 3.919471 2.187065 3.448227 3.702780 4.122666 5.485364 5.969407 5.426877 4.423312 3.970713 3.225052 4.333177 0.000000 5.838859 6.641972 5.013204 4.716995 5.240692 6.171409 5.878293 3.446434 5.144353 2.175111 3.922549 1.095752 3.438752 2.181217 5.938620 4.560488 7.201335 6.349064 5.921792 4.296256 5.690446 6.665128 2.504150 5.015173 0.000000 4.731449 8.143916 5.806852 4.742950 5.663870 7.069572 7.048866 3.440906 5.920911 3.915409 2.175567 3.438411 1.095848 2.178315 5.689492 5.556719 7.673366 7.756497 7.015741 5.525599 5.661131 5.699372 5.012843 2.518121 4.346585 0.000000 6.071987 8.285752 6.197441 5.464571 6.219079 7.490855 7.333750 3.934845 6.234168 3.441893 3.446661 2.182048 2.181548 1.095785 6.573546 5.729036 8.357135 7.909319 7.217922 5.480170 6.358515 7.041290 4.348114 4.356507 2.514833 2.513039 0.000000 C11H13NO2 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 0 178.12319999999994 AuxInfo=1/0/N:9,14,12,13,10,11,6,5,8,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27OO1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s2s3s6;s4;s3;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3972769 0.4537978 0.4281962 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= 6105 NPrTT= 31209 LenC2= 5781 LenP2D= 20000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.82D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.083032738808 -630.999789980399 0.083242758409 -631.260458318420 -0.260668338021 -631.267580546373 -0.007122227953 -631.333323198583 -0.065742652210 -631.371324884344 -0.038001685760 -631.371703750425 -0.000378866082 -631.371893004926 -0.000189254501 -631.371906150109 -0.000013145183 -631.371907937098 -0.000001786989 -631.372008520940 -0.000100583841 -631.372008699396 -0.000000178457 -631.372008618559 0.000000080838 -631.372008792942 -0.000000174383 -631.372008804327 -0.000000011385 -631.372008804414 -0.000000000087 -631.372008804493 -0.000000000079 -631.372008804483 0.000000000009 -631.372008804 18 6.282647605419e+02 -3.255925791466e+03 1.104339628770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407248. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 2.72D+02 6.87D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 6.97D+01 1.82D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 2.66D-01 5.10D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 1.26D-04 1.13D-03. 52 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 1.86D-08 1.44D-05. 4 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 1.88D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 7.93D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 382 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.316 -0.663 114.058 -7.465 9.975 92.896 291.841 -14.694 222.584 -17.809 40.521 154.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1273.600S 2017-11-19T17:35:21.000+01:00 -18.77610 -18.73618 -14.03632 -10.01160 -10.00054 -9.92203 -9.92180 -9.91741 -9.91731 -9.91270 -9.91231 -9.91166 -9.91058 -9.90667 -0.96245 -0.94227 -0.86127 -0.78248 -0.73731 -0.70202 -0.67923 -0.63776 -0.63589 -0.57326 -0.55403 -0.53593 -0.50063 -0.48054 -0.47261 -0.43822 -0.42298 -0.40416 -0.40125 -0.39653 -0.38778 -0.37931 -0.37660 -0.36402 -0.34828 -0.34417 -0.33907 -0.32480 -0.32170 -0.30859 -0.30294 -0.29562 -0.24946 -0.23113 -0.22997 -0.21494 -0.20465 -0.04844 -0.04191 -0.02497 0.02911 0.07260 0.07993 0.09035 0.09268 0.10388 0.11008 0.12411 0.13060 0.13252 0.13542 0.13708 0.15229 0.15369 0.16826 0.17619 0.17913 0.18557 0.20009 0.21033 0.21331 0.21928 0.23274 0.23841 0.24454 0.24977 0.26724 0.27292 0.28194 0.29898 0.31275 0.32086 0.33237 0.33857 0.34502 0.35061 0.36126 0.36799 0.37433 0.37764 0.38793 0.40195 0.40437 0.40990 0.42143 0.42695 0.44410 0.46126 0.46659 0.48917 0.49676 0.50034 0.50569 0.52404 0.54056 0.55597 0.56686 0.60773 0.61692 0.63236 0.65794 0.67370 0.68844 0.69992 0.73147 0.75928 0.77846 0.80717 0.83012 0.84812 0.89282 0.90485 0.91154 0.92358 0.92880 0.95438 0.96188 0.96685 1.04074 1.04302 1.05897 1.06649 1.09367 1.10291 1.11893 1.14086 1.16578 1.17803 1.18709 1.20504 1.25225 1.30624 1.35630 1.39186 1.47677 1.49800 1.67139 1.76713 22.30280 22.43413 22.52530 22.55383 22.56296 22.57739 22.62385 22.65734 22.66774 22.68434 22.77478 31.50694 41.54274 41.55783 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 O O 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 -0.443835 -0.248232 -0.175013 0.118993 -0.521157 -0.529502 0.161353 0.412416 -0.629870 -0.394172 -0.403124 -0.232029 -0.213443 -0.241545 0.254215 0.257450 0.244994 0.259777 0.261165 0.248469 0.244859 0.347119 0.249107 0.285721 0.228772 0.227467 0.230044 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 O O N C C C C C C C C C C C -0.096716 -0.248232 -0.175013 0.118993 -0.009493 -0.024731 0.161353 0.412416 0.124623 -0.145064 -0.117403 -0.003257 0.014024 -0.011501 0.00000 -8.53902472e-01 6.87592289e-01 -3.69035840e-01 1.66316371e+02 -6.62796235e-01 1.14058283e+02 -7.46531330e+00 9.97479048e+00 9.28955800e+01 -13.3148 -0.0010 -0.0005 0.0006 8.4419 11.7482 45.6611 63.1434 91.2502 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 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 45.4823 63.1015 91.2484 120.9584 136.6332 172.0187 222.2621 258.7098 287.3185 320.0385 329.7350 360.8610 392.2971 405.0621 483.6218 519.3307 548.3329 567.5561 616.6832 630.9153 661.2577 676.1661 708.4681 762.0673 791.3272 863.6906 866.9915 907.5791 935.6838 964.8298 987.4380 990.7266 996.9967 1004.3360 1027.3201 1039.8879 1055.1424 1085.0217 1108.8155 1126.6682 1147.7898 1156.5503 1172.7000 1187.8075 1203.5708 1233.7928 1260.6751 1290.1708 1312.3908 1344.4639 1363.5968 1384.6484 1420.6870 1436.4923 1457.6441 1472.2154 1474.6487 1483.1733 1490.2130 1594.3293 1614.9994 1645.6010 2988.0028 3014.1324 3038.2870 3075.2747 3084.6398 3104.7542 3105.7824 3116.7083 3128.8652 3142.5814 3160.3043 3181.6020 3556.0885 4.1176 5.1320 3.6597 1.0644 2.2779 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