Gaussian 09 GINC-KIMIK2021 CBGUSER 000184532 EM64L-G09RevD.01 13-Oct-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 222.2021999999999 0 1 AuxInfo=1/0/N:16,13,14,12,11,9,10,6,7,8,15,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:29SO1NN2NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;s1;;;s1s6;s3s4s6;s6;s9;s7;s10s11;s10;s5;s2s3s5;s14;s9;s11;s12;s3;s13;s13;s13;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23638.inp" -scrdir="/scratch/" chk=000184532.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184532 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 32 16 14 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 31.9720718 15.9949146 14.0030740 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 0 0 2 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 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 2 3 3 3 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 13 13 13 14 14 14 16 16 16 4 7 15 8 15 20 8 14 15 26 7 8 9 11 10 17 12 13 12 18 19 21 22 23 16 24 25 27 28 29 1.7316 1.7504 1.2168 1.4261 1.4343 1.0334 1.3261 1.4891 1.4139 1.0189 1.4162 1.4779 1.3978 1.3916 1.4005 1.0934 1.4129 1.4942 1.3938 1.0882 1.0896 1.0994 1.0989 1.0993 1.5254 1.1141 1.1182 1.0981 1.0955 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 4 8 8 15 1 14 14 15 7 7 8 1 1 6 3 3 4 6 6 10 9 9 12 7 7 12 10 10 11 10 10 10 21 21 22 5 5 5 16 16 24 2 2 3 14 14 14 27 27 28 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 7 15 20 20 8 15 26 26 8 9 9 6 11 11 4 6 6 10 17 17 12 13 13 12 18 18 11 19 19 21 22 23 22 23 23 16 24 25 24 25 25 3 5 5 27 28 29 28 29 29 94.0077 123.1762 112.4875 117.3023 110.2925 117.5774 114.4834 119.4808 109.779 119.4568 130.7578 109.7125 128.3347 121.9502 117.4802 126.0809 116.2051 119.1337 120.1995 120.651 120.397 120.266 119.3368 118.0197 121.1479 120.8323 121.0423 119.3265 119.6311 111.1608 112.5663 111.5911 107.1517 107.4068 106.668 112.5549 106.8589 108.8628 110.9136 110.3911 107.0427 123.6799 122.933 113.3768 111.6342 112.5507 110.8123 107.5472 106.8504 107.1586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 15 15 20 20 8 8 20 20 1 1 15 15 15 26 26 26 14 14 26 26 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 17 17 9 9 13 13 9 9 9 12 12 12 7 7 18 18 5 5 5 24 24 24 25 25 25 1 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 4 7 7 8 8 8 8 15 15 15 15 8 8 14 14 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 16 8 6 11 4 6 4 6 2 5 2 5 3 6 16 24 25 16 24 25 2 3 2 3 1 11 1 11 3 4 3 4 10 17 10 17 12 18 12 18 12 13 12 13 11 19 11 19 21 22 23 21 22 23 10 19 10 19 27 28 29 27 28 29 27 28 29 0.4819 -0.2151 -179.6316 139.5164 -46.2734 -10.2244 163.9858 13.2268 -165.6355 161.628 -17.2342 174.161 -0.6254 92.4546 -145.5572 -30.2697 -55.5298 66.4585 -178.254 15.0967 -166.0313 161.4381 -19.6899 -0.0794 179.3812 -179.254 0.2066 -173.8065 0.4687 5.2447 179.52 -0.2035 -178.7651 -179.1781 2.2603 179.1973 -0.8632 -0.1553 179.7842 0.1597 -179.9868 178.7147 -1.4319 -0.1126 -179.9751 -179.9675 0.1701 -110.6851 9.5339 129.4352 69.1699 -170.6111 -50.7098 0.1073 179.9693 -179.8324 0.0297 -61.4734 59.5832 179.5555 178.8635 -60.0798 59.8925 60.3884 -178.5549 -58.5826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7138 LenP2D= 23208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.23D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00276 0.00440 0.00586 0.00755 0.01083 0.01382 0.01499 0.01532 0.01633 0.01697 0.01843 0.01961 0.02051 0.02096 0.02119 0.02187 0.02468 0.02634 0.04134 0.05353 0.05515 0.05683 0.05795 0.07194 0.07239 0.09505 0.12810 0.15150 0.15650 0.15942 0.15957 0.15999 0.16001 0.16003 0.16008 0.16019 0.16079 0.16212 0.21419 0.22086 0.22503 0.22834 0.23218 0.23783 0.24747 0.24785 0.25016 0.25417 0.26617 0.29215 0.29618 0.30324 0.32043 0.32212 0.32672 0.33482 0.33723 0.33759 0.33826 0.33850 0.33921 0.34148 0.34451 0.34634 0.34910 0.35314 0.38772 0.39847 0.42062 0.42175 0.42453 0.43292 0.43537 0.44549 0.45511 0.47129 0.53360 0.57540 0.79014 0.94950 RFO step: Lambda=-2.68835258D-08. 1 2 3 0.00154880 0.00000307 0.00000000 0.00000141 0.00000027 0.00000027 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 A50 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 3.40832 3.41868 2.39290 2.67130 2.66612 1.93854 2.55428 2.78254 2.63435 1.92989 2.70392 2.77776 2.69009 2.66484 2.66300 2.06438 2.69831 2.87070 2.65841 2.06836 2.07309 2.09152 2.08379 2.09046 2.91683 2.09208 2.08387 2.08579 2.09036 2.08907 1.59807 2.30707 1.91754 2.04608 1.91879 2.11850 2.05711 2.10092 1.91899 2.06964 2.29447 1.93590 2.22134 2.12588 1.95089 2.27793 2.05301 2.10180 2.06934 2.11156 2.08331 2.10654 2.09333 2.06396 2.11280 2.10643 2.12177 2.08031 2.08110 1.94249 1.94299 1.94320 1.88121 1.86893 1.88173 1.97189 1.90202 1.85404 1.92642 1.92342 1.88272 2.18443 2.13895 1.95980 1.92892 1.94805 1.92255 1.89113 1.89015 1.88136 0.00398 -0.00155 -3.13047 2.88346 -0.31637 -0.07954 3.00381 0.01703 -3.12102 2.96960 -0.16844 3.08602 -0.00561 1.84879 -2.28628 -0.26201 -1.16948 0.97863 3.00290 0.01472 -3.13031 3.02993 -0.11510 -0.00109 3.12864 -3.13025 -0.00052 -3.07606 0.00449 0.05097 3.13152 0.00532 -3.10313 -3.12069 0.05405 3.12373 -0.01690 -0.00394 3.13862 -0.00553 3.14129 3.10210 -0.03426 0.00092 -3.13657 3.13733 -0.00017 -2.04025 0.05891 2.15920 1.10660 -3.07743 -0.97714 0.00375 3.14124 -3.13880 -0.00131 -1.05247 1.05343 -3.14047 3.09621 -1.08107 1.00821 1.01845 3.12435 -1.06955 -0.00006 0.00000 0.00007 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00001 0.00001 -0.00001 -0.00008 0.00002 0.00003 0.00003 0.00006 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00032 -0.00006 -0.00003 0.00003 -0.00006 -0.00003 -0.00005 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00008 0.00013 -0.00003 0.00000 -0.00007 0.00008 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00005 0.00006 0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00006 -0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00011 0.00013 -0.00002 0.00269 0.00318 0.00103 0.00152 -0.00142 -0.00121 0.00034 0.00054 0.00048 0.00006 -0.00062 -0.00065 -0.00062 0.00071 0.00068 0.00071 0.00050 0.00029 -0.00087 -0.00107 -0.00012 0.00002 -0.00019 -0.00006 -0.00046 0.00004 -0.00038 0.00013 0.00001 -0.00032 -0.00008 -0.00041 0.00020 0.00024 0.00004 0.00008 0.00005 0.00011 0.00039 0.00045 -0.00007 -0.00011 -0.00013 -0.00017 -0.00263 -0.00253 -0.00261 -0.00256 -0.00247 -0.00255 0.00003 0.00006 -0.00001 0.00002 0.00018 0.00019 0.00015 0.00023 0.00023 0.00020 0.00018 0.00019 0.00015 -0.00016 -0.00002 0.00006 0.00001 -0.00004 -0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00004 0.00005 -0.00004 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00010 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00005 -0.00005 0.00004 -0.00001 -0.00005 0.00003 0.00000 -0.00010 0.00010 -0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00022 -0.00020 -0.00010 -0.00010 0.00009 -0.00004 0.00014 0.00008 0.00008 0.00002 0.00002 -0.00002 -0.00019 -0.00060 -0.00062 -0.00059 -0.00051 -0.00053 -0.00050 -0.00007 -0.00007 -0.00016 -0.00016 0.00013 0.00004 0.00008 -0.00002 -0.00016 0.00004 -0.00010 0.00010 0.00003 0.00009 -0.00004 0.00002 -0.00013 -0.00007 -0.00001 0.00004 -0.00001 0.00007 -0.00007 0.00001 -0.00002 -0.00002 -0.00010 -0.00010 -0.00102 -0.00098 -0.00102 -0.00094 -0.00089 -0.00094 0.00003 0.00003 -0.00002 -0.00002 0.00021 0.00022 0.00023 0.00025 0.00026 0.00028 0.00026 0.00026 0.00028 -0.00028 -0.00001 0.00007 0.00000 -0.00013 0.00001 0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00032 -0.00010 0.00001 0.00008 -0.00010 -0.00001 -0.00004 0.00003 -0.00003 0.00000 -0.00005 0.00003 0.00002 -0.00011 0.00023 -0.00009 -0.00001 -0.00008 0.00009 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00007 0.00009 0.00000 -0.00005 0.00003 -0.00008 0.00005 -0.00001 -0.00005 0.00006 0.00005 -0.00012 0.00007 0.00001 -0.00005 0.00000 0.00003 0.00000 0.00001 0.00011 -0.00007 -0.00011 0.00260 0.00327 0.00099 0.00166 -0.00134 -0.00113 0.00036 0.00057 0.00045 -0.00013 -0.00122 -0.00127 -0.00121 0.00019 0.00015 0.00021 0.00042 0.00022 -0.00102 -0.00122 0.00002 0.00005 -0.00011 -0.00007 -0.00062 0.00008 -0.00048 0.00023 0.00003 -0.00023 -0.00012 -0.00039 0.00007 0.00017 0.00003 0.00012 0.00005 0.00019 0.00031 0.00046 -0.00009 -0.00013 -0.00023 -0.00027 -0.00365 -0.00351 -0.00363 -0.00351 -0.00337 -0.00349 0.00006 0.00009 -0.00004 0.00000 0.00039 0.00041 0.00039 0.00048 0.00050 0.00047 0.00044 0.00045 0.00043 3.40804 3.41867 2.39297 2.67130 2.66600 1.93855 2.55433 2.78257 2.63434 1.92988 2.70393 2.77774 2.69013 2.66482 2.66296 2.06439 2.69829 2.87069 2.65838 2.06836 2.07309 2.09149 2.08378 2.09049 2.91685 2.09206 2.08387 2.08577 2.09035 2.08906 1.59811 2.30738 1.91744 2.04609 1.91887 2.11840 2.05709 2.10088 1.91902 2.06961 2.29448 1.93585 2.22136 2.12590 1.95078 2.27817 2.05292 2.10179 2.06926 2.11165 2.08334 2.10653 2.09331 2.06395 2.11279 2.10644 2.12176 2.08032 2.08110 1.94255 1.94298 1.94313 1.88130 1.86893 1.88167 1.97192 1.90194 1.85409 1.92642 1.92337 1.88278 2.18449 2.13883 1.95987 1.92893 1.94799 1.92256 1.89116 1.89015 1.88136 0.00409 -0.00162 -3.13058 2.88606 -0.31311 -0.07855 3.00547 0.01569 -3.12215 2.96996 -0.16788 3.08647 -0.00574 1.84757 -2.28755 -0.26322 -1.16928 0.97878 3.00311 0.01514 -3.13009 3.02890 -0.11633 -0.00107 3.12870 -3.13036 -0.00060 -3.07668 0.00456 0.05050 3.13174 0.00535 -3.10336 -3.12081 0.05366 3.12381 -0.01673 -0.00391 3.13874 -0.00548 3.14148 3.10242 -0.03380 0.00083 -3.13670 3.13709 -0.00044 -2.04390 0.05540 2.15556 1.10309 -3.08079 -0.98063 0.00380 3.14133 -3.13884 -0.00131 -1.05208 1.05384 -3.14008 3.09669 -1.08058 1.00868 1.01889 3.12481 -1.06912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000011 0.005380 0.001549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.762869e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 13 13 13 14 14 14 16 16 16 4 7 15 8 15 20 8 14 15 26 7 8 9 11 10 17 12 13 12 18 19 21 22 23 16 24 25 27 28 29 1.8036 1.8091 1.2663 1.4136 1.4109 1.0258 1.3517 1.4725 1.394 1.0213 1.4309 1.4699 1.4235 1.4102 1.4092 1.0924 1.4279 1.5191 1.4068 1.0945 1.097 1.1068 1.1027 1.1062 1.5435 1.1071 1.1027 1.1038 1.1062 1.1055 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 4 8 8 15 1 14 14 15 7 7 8 1 1 6 3 3 4 6 6 10 9 9 12 7 7 12 10 10 11 10 10 10 21 21 22 5 5 5 16 16 24 2 2 3 14 14 14 27 27 28 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 7 15 20 20 8 15 26 26 8 9 9 6 11 11 4 6 6 10 17 17 12 13 13 12 18 18 11 19 19 21 22 23 22 23 23 16 24 25 24 25 25 3 5 5 27 28 29 28 29 29 91.5629 132.1852 109.8668 117.2315 109.9385 121.3812 117.8636 120.3737 109.9499 118.5816 131.4637 110.919 127.2732 121.8038 111.7777 130.5159 117.6289 120.4243 118.5644 120.9835 119.365 120.6956 119.9387 118.2559 121.0542 120.6898 121.5683 119.1932 119.2381 111.2967 111.325 111.3371 107.7855 107.082 107.815 112.9811 108.9777 106.2287 110.376 110.204 107.8718 125.1587 122.5528 112.2882 110.519 111.6148 110.1541 108.3536 108.2978 107.7937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 15 15 20 20 8 8 20 20 1 1 15 15 15 26 26 26 14 14 26 26 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 17 17 9 9 13 13 9 9 9 12 12 12 7 7 18 18 5 5 5 24 24 24 25 25 1 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 4 7 7 8 8 8 8 15 15 15 15 8 8 14 14 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 8 6 11 4 6 4 6 2 5 2 5 3 6 16 24 25 16 24 25 2 3 2 3 1 11 1 11 3 4 3 4 10 17 10 17 12 18 12 18 12 13 12 13 11 19 11 19 21 22 23 21 22 23 10 19 10 19 27 28 29 27 28 29 27 28 0.2279 -0.0885 -179.3627 165.2102 -18.1268 -4.5574 172.1056 0.9757 -178.8213 170.1458 -9.6512 176.8157 -0.3213 105.928 -130.9945 -15.0122 -67.0062 56.0713 172.0536 0.8432 -179.3537 173.602 -6.595 -0.0623 179.2581 -179.3503 -0.0299 -176.2451 0.2571 2.9206 179.4227 0.3046 -177.7962 -178.8023 3.0969 178.9767 -0.9683 -0.2255 179.8295 -0.3168 179.9827 177.7375 -1.9629 0.0529 -179.7123 179.7557 -0.0096 -116.8976 3.3751 123.7128 63.4036 -176.3236 -55.9859 0.2147 179.9799 -179.84 -0.0749 -60.3021 60.3573 -179.9356 177.3996 -61.941 57.7661 58.3529 179.0123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.2021999999999 AuxInfo=1/0/N:16,13,14,12,11,9,10,6,7,8,15,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:29SO1NN2NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;s1;;;s1s6;s3s4s6;s6;s9;s7;s10s11;s10;s5;s2s3s5;s14;s9;s11;s12;s3;s13;s13;s13;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.201296 0.000000 3.874006 2.339518 0.000000 1.731594 4.102586 2.353269 0.000000 6.170649 2.313016 2.380233 4.605319 0.000000 2.596499 3.078996 2.588537 2.381938 4.598735 0.000000 1.750384 4.412312 3.739229 2.546748 5.903425 1.416219 0.000000 2.519882 2.906194 1.426139 1.326125 3.716867 1.477881 2.367768 0.000000 3.932594 2.819989 3.233303 3.730054 4.707434 1.397828 2.430356 2.614470 0.000000 4.510301 4.038444 4.617828 4.771817 6.058097 2.412791 2.776138 3.841549 1.400516 0.000000 2.832315 5.292656 4.997888 3.927336 7.038698 2.455200 1.391587 3.694484 2.840263 2.443296 0.000000 4.072721 5.124137 5.337899 4.843407 7.089772 2.795938 2.387773 4.254028 2.441316 1.412853 1.393780 0.000000 6.003370 4.610301 5.649245 6.168676 6.669338 3.786796 4.270035 5.120997 2.510651 1.494161 3.799211 2.509430 0.000000 7.465425 2.797498 3.740271 5.987210 1.489092 5.619681 6.986608 4.987787 5.408567 6.634079 7.984928 7.818483 6.947342 0.000000 4.996700 1.216755 1.434308 3.597622 1.413864 3.221870 4.548322 2.515909 3.349276 4.713642 5.643255 5.695031 5.452357 2.483093 0.000000 8.213381 3.608691 4.438981 6.788387 2.507335 6.170403 7.580897 5.694884 5.749611 6.879967 8.483112 8.163705 6.981182 1.525392 3.339497 0.000000 4.757426 2.116275 3.028632 4.199448 3.987232 2.164937 3.425752 2.918166 1.093375 2.172151 3.933478 3.435952 2.733630 4.497571 2.748327 4.731827 0.000000 3.072100 6.321736 5.900094 4.502041 8.018660 3.443920 2.164994 4.530765 3.928444 3.432693 1.088182 2.163666 4.672313 9.013534 6.634453 9.546677 5.021638 0.000000 4.975569 6.077171 6.418131 5.889218 8.108212 3.885391 3.379585 5.342434 3.421489 2.165941 2.152085 1.089579 2.701677 8.758907 6.721896 9.045480 4.327643 2.490239 0.000000 4.143905 3.210202 1.033392 2.450689 2.519620 3.431644 4.396594 2.056488 4.222048 5.587748 5.729440 6.214039 6.655839 4.000174 2.117750 4.726245 4.046291 6.545184 7.300500 0.000000 6.489140 5.426888 6.238387 6.728096 7.321719 4.388721 4.772499 5.717959 3.183483 2.151105 4.189793 2.888481 1.099426 7.610561 6.150685 7.464303 3.408721 4.968239 2.867431 7.203410 0.000000 6.474696 4.073836 5.425710 6.353009 6.069210 4.026900 4.813803 5.170738 2.635434 2.168050 4.605477 3.437341 1.098945 6.157125 4.981823 6.102693 2.397224 5.563830 3.768526 6.441452 1.768906 0.000000 6.511330 5.225153 6.448648 6.821525 7.412311 4.471396 4.776818 5.842112 3.295839 2.156347 4.109913 2.771302 1.099304 7.618629 6.182989 7.745916 3.578498 4.845772 2.648443 7.467639 1.772097 1.763283 0.000000 8.161805 3.715180 4.466800 6.607950 2.102585 6.521060 7.843505 5.747948 6.422370 7.667034 8.901156 8.810282 8.013451 1.114095 3.316039 2.186615 5.555444 9.901700 9.765571 4.530789 8.705921 7.224162 8.644497 0.000000 7.435526 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8.476765 6.681763 6.514033 7.543506 9.304329 8.878448 7.467066 2.172879 4.273957 1.097629 5.452892 10.380320 9.701115 5.787651 7.949762 6.500610 8.153995 2.532750 2.518549 3.769528 1.763372 1.764740 0.000000 0.7131583 0.3000568 0.2175879 -10.03602 -9.98396 -9.93990 -9.93373 -9.92176 -9.91271 -9.91061 -9.90677 -9.89971 -9.89466 -9.88549 -7.72710 -5.75032 -5.74422 -5.73675 -0.99264 -0.90824 -0.85986 -0.83302 -0.78982 -0.72399 -0.70043 -0.68982 -0.67332 -0.61877 -0.59083 -0.57399 -0.54967 -0.54008 -0.52074 -0.50753 -0.47200 -0.43484 -0.42602 -0.42205 -0.41253 -0.39697 -0.39352 -0.39305 -0.37961 -0.36913 -0.36283 -0.35826 -0.34056 -0.33555 -0.33468 -0.31484 -0.31302 -0.30860 -0.29895 -0.27380 -0.24320 -0.23812 -0.23349 -0.22007 -0.21911 -0.18914 -0.06753 -0.02870 -0.02267 -0.00919 0.01849 0.03843 0.06193 0.08711 0.09823 0.10131 0.10360 0.10862 0.12021 0.12287 0.13686 0.14914 0.15460 0.15660 0.16372 0.16630 0.17591 0.18071 0.18648 0.19369 0.20502 0.20762 0.21477 0.23869 0.24152 0.25025 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0.15283 1.17435 0.81385 0.75469 0.56111 0.95334 0.82167 0.85290 0.17248 0.20221 0.18995 1.17437 0.81399 0.75806 0.36398 0.91842 0.82401 0.85539 -0.25985 0.07106 0.01110 1.17431 0.81409 0.74878 0.51754 0.92741 0.84671 0.87002 0.10094 0.16177 0.09761 1.17438 0.81403 0.75414 0.53973 0.93394 0.82723 0.86165 0.15066 0.15639 0.15980 1.17416 0.81429 0.72380 0.72789 0.94072 0.91100 0.89916 0.26367 0.19854 0.17929 1.17433 0.81433 0.73191 0.62741 0.90402 0.88208 0.83721 0.16415 0.07452 0.14532 1.17446 0.81436 0.79349 0.14004 0.85774 0.78835 0.85884 0.06153 0.14735 0.08741 1.17423 0.81437 0.72846 0.66367 0.93187 0.86713 0.92490 0.23112 0.10882 0.22265 0.50849 0.20418 0.51754 0.23747 0.51855 0.24100 0.48764 0.20134 0.51085 0.25851 0.51282 0.25238 0.51124 0.26091 0.51225 0.26671 0.50203 0.24088 0.50071 0.21710 0.51150 0.25029 0.51448 0.27798 0.51149 0.26220 -1.8202 -3.0498 -0.4606 3.5814 -74.6146 -104.1910 -104.7589 5.3194 -6.9050 -1.0755 19.9069 -9.6695 -10.2374 5.3194 -6.9050 -1.0755 -84.1418 -18.5365 -193.7705 -21.2622 -17.6510 -45.9063 -35.8804 -20.2315 -71.1884 8.7002 -3757.5243 -990.5431 -1627.6841 -212.9134 -248.4455 -330.8708 -481.2721 -264.0642 -510.2678 -864.1578 -895.7371 -449.5135 -118.8965 -66.2849 -98.0790 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 0 222.2021999999999 AuxInfo=1/0/N:16,13,14,12,11,9,10,6,7,8,15,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:29SO1NN2NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;s1;;;s1s6;s3s4s6;s6;s9;s7;s10s11;s10;s5;s2s3s5;s14;s9;s11;s12;s3;s13;s13;s13;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.592968 0.000000 3.904909 2.377277 0.000000 1.803607 4.359859 2.289761 0.000000 6.228342 2.333756 2.329313 4.548259 0.000000 2.677425 3.290555 2.618921 2.414634 4.667578 0.000000 1.809087 4.709837 3.758005 2.589166 5.971716 1.430854 0.000000 2.596667 3.089367 1.413591 1.351665 3.715891 1.469927 2.375559 0.000000 4.030919 2.933271 3.331322 3.790052 4.858485 1.423535 2.454121 2.637841 0.000000 4.618866 4.185940 4.721962 4.851279 6.233753 2.458457 2.821997 3.878318 1.409198 0.000000 2.889878 5.595108 5.044678 3.989047 7.149674 2.482476 1.410173 3.716939 2.855530 2.474069 0.000000 4.151525 5.363494 5.414324 4.912991 7.242161 2.830328 2.417826 4.281085 2.449103 1.427882 1.406770 0.000000 6.137122 4.674067 5.788959 6.269667 6.893706 3.855159 4.340919 5.180009 2.545410 1.519110 3.855661 2.551789 0.000000 7.610521 2.848514 3.719408 5.978018 1.472456 5.803003 7.179946 5.046231 5.703983 6.985996 8.250871 8.149796 7.370616 0.000000 5.172181 1.266268 1.410852 3.660565 1.394035 3.334188 4.686931 2.582111 3.485236 4.870003 5.806625 5.861848 5.614237 2.499844 0.000000 8.452473 3.786010 4.610768 6.850065 2.515012 6.597540 7.974444 5.912065 6.398577 7.609935 8.992386 8.816018 7.867461 1.543522 3.494213 0.000000 4.844085 2.036207 3.131257 4.235881 4.154827 2.169557 3.439136 2.923161 1.092425 2.182708 3.947381 3.448641 2.772065 4.808931 2.845919 5.473693 0.000000 3.111217 6.658969 5.942045 4.568246 8.125583 3.476354 2.186090 4.560299 3.950048 3.466426 1.094531 2.179162 4.730374 9.276635 6.806998 10.026331 5.041850 0.000000 5.049498 6.322362 6.505063 5.964283 8.282171 3.927328 3.413285 5.376602 3.438240 2.184125 2.165658 1.097033 2.744655 9.129229 6.902133 9.757004 4.352456 2.501294 0.000000 4.070844 3.251702 1.025831 2.283912 2.445224 3.420275 4.349048 2.009020 4.301898 5.669237 5.714586 6.247228 6.789963 3.916391 2.089823 4.774443 4.154390 6.515404 7.343629 0.000000 6.630211 5.434965 6.447514 6.863291 7.551816 4.489429 4.849549 5.821737 3.261034 2.180362 4.224433 2.896262 1.106785 8.018753 6.314979 8.340321 3.518423 4.990478 2.843866 7.422733 0.000000 6.590682 4.041890 5.542790 6.423140 6.292799 4.067417 4.863342 5.201211 2.646736 2.177605 4.649495 3.471914 1.102695 6.590430 5.110698 7.039335 2.412396 5.613879 3.815078 6.564719 1.785074 0.000000 6.637426 5.357386 6.537176 6.901385 7.646154 4.518060 4.846524 5.870674 3.300130 2.180442 4.187737 2.847018 1.106226 8.080943 6.353474 8.684841 3.567061 4.936408 2.754753 7.536728 1.779886 1.784958 0.000000 8.201219 3.700553 4.358594 6.508710 2.110449 6.583249 7.917244 5.710572 6.582935 7.882119 9.040376 9.008112 8.298990 1.107081 3.269927 2.190440 5.723471 10.040158 10.001399 4.379888 9.006193 7.521973 8.943180 0.000000 7.657957 2.360723 3.910694 6.157824 2.071648 5.593064 7.003696 5.078098 5.271451 6.456356 7.950809 7.698713 6.684829 1.102734 2.527070 2.184987 4.291956 9.007600 8.621992 4.345934 7.384701 5.836295 7.315245 1.786325 0.000000 6.214377 3.240657 2.485117 4.448361 1.021252 5.049505 6.235701 3.884916 5.466947 6.866572 7.505226 7.757314 7.652536 2.148649 2.103807 2.889081 4.893422 8.416486 8.825639 2.174266 8.269157 7.128146 8.438279 2.488191 2.987975 0.000000 8.136179 3.522725 4.469010 6.658398 2.791813 6.142195 7.510586 5.632671 5.821244 6.949814 8.433797 8.172820 7.136928 2.189761 3.394295 1.103750 4.899745 9.474265 9.071280 4.784934 7.506551 6.319248 8.017505 3.106813 2.521676 3.257322 0.000000 8.624958 4.532495 4.845415 6.959349 2.810037 7.039216 8.349805 6.188456 7.020531 8.282254 9.450864 9.403953 8.664123 2.205441 3.968905 1.106173 6.186237 10.442176 10.379801 4.790025 9.098787 7.903441 9.527857 2.567026 3.113559 2.780700 1.791865 0.000000 9.471699 4.503495 5.617691 7.884333 3.460468 7.509505 8.912663 6.903438 7.183000 8.325322 9.873868 9.597863 8.423067 2.186413 4.407247 1.105491 6.190943 10.929039 10.496094 5.815790 8.891414 7.509170 9.187220 2.518069 2.535758 3.884683 1.790683 1.786930 0.000000 0.7066024 0.2759654 0.2030050 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= 187 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7049 LenP2D= 22875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.44D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1063.17116104808 -1062.75818911024 0.412971937844 -1063.27622113591 -0.518032025675 -1063.47894180714 -0.202720671234 -1063.54306109952 -0.064119292379 -1063.56796665236 -0.024905552838 -1063.57022415576 -0.002257503399 -1063.57056155749 -0.000337401725 -1063.57060829034 -0.000046732859 -1063.57061612670 -0.000007836357 -1063.57076144818 -0.000145321474 -1063.57076109583 0.000000352343 -1063.57076167780 -0.000000581969 -1063.57076173835 -0.000000060544 -1063.57076177317 -0.000000034828 -1063.57076177465 -0.000000001477 -1063.57076177487 -0.000000000219 -1063.57076177488 -0.000000000010 -1063.57076177486 0.000000000022 -1063.57076177 19 1.059920250201e+03 -4.821762903817e+03 1.535751869604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.16107912e-01 -1.19987161e+00 -1.81220167e-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 16 8 7 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 0.023991362 0.025896210 0.027117207 0.025831917 0.003121543 -0.056966599 -0.002768492 0.008488026 -0.000425677 -0.024811243 0.002960907 0.011403564 0.010386324 -0.006433937 -0.010381295 -0.016680164 0.005402581 0.009601968 -0.004117360 -0.005221917 -0.007308856 -0.002088856 -0.018485922 -0.016582389 -0.001174912 -0.010305245 -0.007342910 -0.004809546 -0.003441976 -0.003030603 0.011532589 0.002698170 0.000729528 0.004245204 0.000438862 -0.000855100 -0.000669464 -0.006989958 -0.009934067 -0.004628833 0.015416087 -0.001799801 -0.033201903 0.000232574 0.059865499 0.001184469 -0.006466886 -0.003414041 0.003559116 0.001119627 0.000332213 0.003856281 0.001902627 0.001433758 0.004042128 -0.000802282 -0.002271678 0.003871424 -0.001404253 -0.004830751 0.003139428 -0.004359815 0.000223044 -0.003287348 -0.000263995 0.000425962 0.003329342 0.001248758 -0.002960351 0.003408796 -0.003012638 -0.001517298 -0.001703483 -0.001621755 0.011115021 -0.000144127 0.001762183 0.005443889 0.004924849 -0.000199815 0.000056816 -0.003753948 -0.001140429 0.006292140 -0.003463549 -0.000537333 -0.004419194 0.059865499 0.012723708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.58445259190 -1063.58453364009 -0.000081048187 -1063.58453291055 0.000000729539 -1063.58467987867 -0.000146968122 -1063.58467941768 0.000000460988 -1063.58468012295 -0.000000705268 -1063.58468021029 -0.000000087339 -1063.58468022736 -0.000000017071 -1063.58468022896 -0.000000001597 -1063.58468022904 -0.000000000085 -1063.58468022907 -0.000000000030 -1063.58468022907 0.000000000003 -1063.58468023 12 1.059281209667e+03 -4.777481503148e+03 1.514009581219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 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 N 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 0.74113 1.22721 0.97943 1.00599 1.10989 0.84841 1.78770 1.80578 1.79964 0.21248 0.20956 0.21036 0.56405 0.79541 0.71897 0.27750 0.76092 0.56684 1.13248 0.85924 0.96810 0.86051 1.24131 1.09909 1.05373 0.41150 0.40783 0.26817 1.15910 0.83117 0.82142 0.72813 0.95815 1.16127 1.01173 0.17237 0.42111 0.17186 1.16012 0.82996 0.89744 0.93352 0.87206 0.94057 0.98940 0.25673 0.31249 0.26544 1.15912 0.83126 0.81996 0.70485 0.95132 1.18433 0.98249 0.11548 0.47833 0.18148 1.17431 0.81388 0.75246 0.40988 0.86780 0.85434 0.89866 -0.13194 0.06712 -0.09789 1.17440 0.81383 0.73741 0.74529 0.94850 0.81545 0.82515 0.06592 0.20457 0.08704 1.17440 0.81400 0.77456 0.26048 0.85349 0.82769 0.86278 0.00091 0.13925 0.10125 1.17438 0.81385 0.75349 0.59509 0.96141 0.78996 0.86208 0.16402 0.20778 0.19055 1.17441 0.81400 0.75628 0.39314 0.91469 0.80179 0.85853 -0.25944 0.11277 -0.02497 1.17435 0.81412 0.74926 0.53067 0.92109 0.82457 0.88026 0.09212 0.17940 0.10198 1.17441 0.81405 0.75429 0.55234 0.93416 0.80350 0.86638 0.15365 0.18337 0.12034 1.17419 0.81432 0.72275 0.73637 0.93874 0.90786 0.88558 0.26165 0.20265 0.17423 1.17431 0.81433 0.73295 0.61817 0.88932 0.88302 0.86075 0.12630 0.08970 0.14542 1.17449 0.81447 0.79202 0.11653 0.85341 0.79216 0.84577 0.07119 0.14842 0.09120 1.17426 0.81439 0.72764 0.67253 0.92179 0.86613 0.91661 0.21792 0.12531 0.21220 0.50314 0.16877 0.51441 0.24425 0.51531 0.24962 0.49063 0.19374 0.50786 0.26443 0.51072 0.25091 0.50818 0.26476 0.51482 0.26847 0.50739 0.23199 0.49797 0.21173 0.50891 0.25418 0.51052 0.28691 0.50877 0.27154 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 S O N 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 0.378735 -0.301958 -0.436335 -0.457724 -0.408635 0.391375 -0.417556 0.191194 -0.512610 0.458793 -0.267811 -0.356486 -0.818333 -0.334279 0.300346 -0.648791 0.328088 0.241333 0.235073 0.315637 0.227704 0.238363 0.227058 0.216713 0.260624 0.290305 0.236910 0.202569 0.219698 0.00000 -7.76131030e-01 -6.51599522e-01 -9.31639108e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9727 -1.6562 -0.2368 2.5866 -70.8918 -105.1786 -106.1201 1.1221 -7.0360 -0.5593 23.1717 -11.1151 -12.0566 1.1221 -7.0360 -0.5593 -95.4655 0.4284 -196.3608 -24.3507 -5.0403 -40.8802 -28.6463 -9.2125 -69.1424 6.9325 -4079.1822 -895.2963 -1736.5475 -290.8158 -237.9205 -363.8626 -456.6447 -252.8160 -473.5259 -932.5288 -978.3763 -442.2580 -89.6864 -69.9655 -109.2273 0 -1063.5846802 4.571E-9 2.178E-5 17.2275691,-8.2638003,-8.9637688,0.8342812,-5.2310959,-0.4158037 C01 [X(C11H13N3O1S1)] -0.776131 -0.6515995 -0.0931639 @ -0.000065231 -0.000016828 -0.000005127 0.000025392 -0.000015544 -0.000068140 -0.000016923 -0.000017970 -0.000028173 0.000068881 0.000022821 0.000016721 0.000010024 0.000020190 -0.000005947 -0.000000206 0.000025323 0.000036480 0.000023375 -0.000009852 -0.000015725 -0.000000142 -0.000028051 -0.000033213 0.000012165 -0.000006935 -0.000026123 -0.000010024 0.000002811 0.000010874 -0.000003686 -0.000005297 -0.000007611 -0.000002903 -0.000003829 0.000011659 0.000000602 -0.000010325 0.000003295 0.000004638 0.000007331 -0.000006464 -0.000042890 0.000030637 0.000116112 -0.000002142 -0.000014216 -0.000002676 -0.000001002 0.000000928 0.000005349 -0.000000675 -0.000006967 -0.000001104 -0.000001415 -0.000004216 0.000001399 0.000003687 -0.000002234 0.000007477 0.000002425 0.000005345 -0.000002940 -0.000000105 -0.000000871 0.000003312 -0.000006337 0.000002949 0.000000542 0.000002131 -0.000000171 0.000010949 -0.000001437 -0.000000802 -0.000006499 0.000004412 0.000001974 -0.000008449 -0.000005864 0.000006145 0.000000987 -0.000001262 0.000011369 -0.000006432 0.000004512 0.000006285 -0.000000530 222.2021999999999 AuxInfo=1/0/N:16,13,14,12,11,9,10,6,7,8,15,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:29SO1NN2NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;s1;;;s1s6;s3s4s6;s6;s9;s7;s10s11;s10;s5;s2s3s5;s14;s9;s11;s12;s3;s13;s13;s13;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000184532 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.2021999999999 0 1 AuxInfo=1/0/N:16,13,14,12,11,9,10,6,7,8,15,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:29SO1NN2NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;s1;;;s1s6;s3s4s6;s6;s9;s7;s10s11;s10;s5;s2s3s5;s14;s9;s11;s12;s3;s13;s13;s13;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24566.inp" -scrdir="/scratch/" chk=000184532-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184532 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 32 16 14 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 31.9720718 15.9949146 14.0030740 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 0 0 2 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 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| 0.000131 0.000034 0.102634 0.031999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.480594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.6060345727 194 448 194 62 62 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 29 29 29 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 0 222.2021999999999 AuxInfo=1/0/N:16,13,14,12,11,9,10,6,7,8,15,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:29SO1NN2NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;s1;;;s1s6;s3s4s6;s6;s9;s7;s10s11;s10;s5;s2s3s5;s14;s9;s11;s12;s3;s13;s13;s13;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.592969 0.000000 3.904909 2.377277 0.000000 1.803607 4.359859 2.289761 0.000000 6.228342 2.333755 2.329313 4.548258 0.000000 2.677425 3.290555 2.618920 2.414634 4.667577 0.000000 1.809087 4.709838 3.758005 2.589166 5.971716 1.430854 0.000000 2.596667 3.089368 1.413591 1.351665 3.715891 1.469926 2.375558 0.000000 4.030919 2.933272 3.331322 3.790052 4.858485 1.423535 2.454121 2.637841 0.000000 4.618866 4.185940 4.721961 4.851279 6.233752 2.458457 2.821997 3.878318 1.409197 0.000000 2.889878 5.595108 5.044677 3.989047 7.149673 2.482476 1.410173 3.716939 2.855530 2.474069 0.000000 4.151524 5.363495 5.414324 4.912990 7.242161 2.830328 2.417826 4.281084 2.449103 1.427882 1.406770 0.000000 6.137122 4.674067 5.788959 6.269668 6.893706 3.855159 4.340920 5.180009 2.545411 1.519110 3.855661 2.551790 0.000000 7.610522 2.848513 3.719409 5.978018 1.472457 5.803004 7.179947 5.046231 5.703983 6.985995 8.250871 8.149796 7.370616 0.000000 5.172182 1.266267 1.410853 3.660565 1.394035 3.334189 4.686932 2.582112 3.485237 4.870003 5.806626 5.861848 5.614237 2.499844 0.000000 8.452474 3.786010 4.610768 6.850064 2.515012 6.597540 7.974444 5.912065 6.398577 7.609935 8.992386 8.816018 7.867461 1.543521 3.494212 0.000000 4.844085 2.036208 3.131257 4.235881 4.154827 2.169557 3.439135 2.923161 1.092425 2.182707 3.947381 3.448641 2.772065 4.808932 2.845919 5.473693 0.000000 3.111217 6.658970 5.942045 4.568246 8.125583 3.476354 2.186090 4.560299 3.950048 3.466427 1.094531 2.179163 4.730374 9.276635 6.806998 10.026331 5.041849 0.000000 5.049499 6.322363 6.505063 5.964284 8.282171 3.927328 3.413286 5.376603 3.438240 2.184126 2.165659 1.097033 2.744655 9.129229 6.902133 9.757004 4.352455 2.501295 0.000000 4.070845 3.251702 1.025832 2.283912 2.445224 3.420276 4.349049 2.009021 4.301899 5.669237 5.714586 6.247228 6.789964 3.916391 2.089823 4.774443 4.154390 6.515404 7.343630 0.000000 6.630211 5.434966 6.447514 6.863291 7.551816 4.489430 4.849550 5.821737 3.261034 2.180362 4.224433 2.896262 1.106785 8.018753 6.314979 8.340321 3.518423 4.990479 2.843866 7.422734 0.000000 6.590682 4.041890 5.542789 6.423139 6.292799 4.067417 4.863342 5.201211 2.646736 2.177605 4.649495 3.471914 1.102695 6.590430 5.110698 7.039335 2.412396 5.613880 3.815078 6.564719 1.785074 0.000000 6.637427 5.357386 6.537175 6.901385 7.646154 4.518061 4.846524 5.870674 3.300131 2.180443 4.187738 2.847018 1.106226 8.080944 6.353474 8.684841 3.567061 4.936409 2.754752 7.536729 1.779886 1.784958 0.000000 8.201219 3.700553 4.358595 6.508709 2.110449 6.583249 7.917244 5.710572 6.582936 7.882119 9.040376 9.008112 8.298990 1.107082 3.269927 2.190440 5.723471 10.040158 10.001400 4.379888 9.006193 7.521974 8.943181 0.000000 7.657958 2.360723 3.910693 6.157824 2.071648 5.593064 7.003696 5.078099 5.271452 6.456355 7.950809 7.698713 6.684829 1.102734 2.527070 2.184987 4.291956 9.007600 8.621992 4.345934 7.384701 5.836295 7.315245 1.786326 0.000000 6.214378 3.240657 2.485118 4.448361 1.021252 5.049505 6.235701 3.884917 5.466948 6.866571 7.505226 7.757314 7.652536 2.148649 2.103807 2.889081 4.893422 8.416486 8.825639 2.174267 8.269158 7.128146 8.438279 2.488191 2.987974 0.000000 8.136179 3.522725 4.469010 6.658397 2.791813 6.142195 7.510586 5.632671 5.821244 6.949814 8.433796 8.172820 7.136928 2.189761 3.394294 1.103751 4.899745 9.474265 9.071280 4.784934 7.506551 6.319248 8.017505 3.106814 2.521676 3.257322 0.000000 8.624958 4.532494 4.845415 6.959348 2.810037 7.039216 8.349805 6.188456 7.020531 8.282253 9.450864 9.403953 8.664123 2.205441 3.968904 1.106173 6.186238 10.442176 10.379801 4.790024 9.098787 7.903441 9.527858 2.567026 3.113559 2.780699 1.791865 0.000000 9.471700 4.503494 5.617691 7.884332 3.460468 7.509505 8.912663 6.903438 7.183000 8.325321 9.873868 9.597863 8.423067 2.186413 4.407246 1.105491 6.190943 10.929040 10.496094 5.815790 8.891414 7.509170 9.187220 2.518070 2.535758 3.884682 1.790683 1.786931 0.000000 C11H13N3OS 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 0 222.2021999999999 AuxInfo=1/0/N:16,13,14,12,11,9,10,6,7,8,15,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:29SO1NN2NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;s1;;;s1s6;s3s4s6;s6;s9;s7;s10s11;s10;s5;s2s3s5;s14;s9;s11;s12;s3;s13;s13;s13;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7066025 0.2759654 0.2030050 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= 8001 NPrTT= 40277 LenC2= 7049 LenP2D= 22875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.44D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1063.19835429436 -1062.46959295343 0.728761340927 -1063.17577446549 -0.706181512060 -1063.50066699040 -0.324892524913 -1063.53483799948 -0.034171009074 -1063.58070321445 -0.045865214969 -1063.58408818729 -0.003384972843 -1063.58453506139 -0.000446874105 -1063.58461873706 -0.000083675665 -1063.58463575947 -0.000017022413 -1063.58467491076 -0.000039151285 -1063.58466676484 0.000008145922 -1063.58467605806 -0.000009293221 -1063.58467629062 -0.000000232563 -1063.58467635615 -0.000000065528 -1063.58467638343 -0.000000027283 -1063.58467638470 -0.000000001263 -1063.58467638480 -0.000000000102 -1063.58467638480 -0.000000000006 -1063.58467638479 0.000000000013 -1063.58467638 20 1.059281071150e+03 -4.777480971247e+03 1.514009189140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614127. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 5.13D+02 1.20D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 2.63D+02 3.10D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 1.33D+00 1.50D-01. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 4.98D-04 3.20D-03. 62 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 1.00D-07 3.05D-05. 12 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 1.02D-11 2.76D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 1.63D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 424 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.100 -1.503 193.925 -2.464 -2.770 79.872 396.470 7.731 432.982 -8.766 -14.280 122.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1541.800S 2017-10-13T22:13:38.000+02:00 -88.12485 -18.73816 -14.04756 -14.03290 -14.01816 -10.04038 -9.99169 -9.94275 -9.93983 -9.93031 -9.91753 -9.91636 -9.91202 -9.90154 -9.89554 -9.88959 -7.72506 -5.74840 -5.74307 -5.73474 -0.96927 -0.89977 -0.85873 -0.82967 -0.78192 -0.71811 -0.69864 -0.68917 -0.66829 -0.61706 -0.59636 -0.57468 -0.55528 -0.53912 -0.52738 -0.50644 -0.46898 -0.43397 -0.42698 -0.41798 -0.41060 -0.39795 -0.39232 -0.38974 -0.37644 -0.36632 -0.35969 -0.35016 -0.34033 -0.33520 -0.33461 -0.31583 -0.31414 -0.30748 -0.29789 -0.27063 -0.24637 -0.23795 -0.22475 -0.21967 -0.21762 -0.18848 -0.07312 -0.03951 -0.03420 -0.01861 0.02201 0.02801 0.04300 0.08994 0.09737 0.10025 0.10116 0.10567 0.11844 0.12359 0.13237 0.15062 0.15489 0.15804 0.16467 0.16669 0.17606 0.18229 0.18503 0.18940 0.19741 0.19957 0.21531 0.23014 0.23586 0.24549 0.25126 0.25674 0.26176 0.26820 0.27041 0.28430 0.29745 0.29871 0.30465 0.31921 0.33474 0.33781 0.35348 0.35521 0.36360 0.37136 0.37492 0.38282 0.38842 0.39478 0.39533 0.40143 0.41695 0.41802 0.43822 0.44463 0.45309 0.46835 0.48183 0.49094 0.50360 0.52031 0.52522 0.54622 0.54848 0.55861 0.56822 0.58512 0.59537 0.62491 0.64076 0.65122 0.65809 0.67943 0.69452 0.71797 0.74329 0.75161 0.77969 0.80046 0.81568 0.82187 0.83793 0.87634 0.88151 0.89470 0.91377 0.93855 0.95608 0.97808 0.99419 1.02408 1.04187 1.06023 1.06937 1.07128 1.07211 1.09903 1.10921 1.11654 1.13399 1.16116 1.19194 1.19524 1.24066 1.28101 1.32986 1.37151 1.41693 1.44809 1.49037 1.71663 5.07952 5.12181 5.17505 7.40860 22.29058 22.37880 22.51404 22.51907 22.56640 22.61069 22.61599 22.63651 22.69153 22.71444 22.79666 31.44117 31.48335 31.53285 41.54985 191.66138 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 S O N 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 0.378726 -0.301930 -0.436449 -0.457685 -0.408572 0.391377 -0.417690 0.191339 -0.512570 0.458917 -0.267836 -0.356597 -0.818371 -0.334320 0.300328 -0.648800 0.328130 0.241330 0.235103 0.315631 0.227709 0.238371 0.227061 0.216717 0.260629 0.290273 0.236901 0.202570 0.219709 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 N N N C C C C C C C C C C C 0.378726 -0.301930 -0.120818 -0.457685 -0.118298 0.391377 -0.417690 0.191339 -0.184440 0.458917 -0.026506 -0.121494 -0.125229 0.143026 0.300328 0.010379 0.00000 8.97440245e-01 2.28031219e-01 4.22209986e-01 2.26099928e+02 -1.50325661e+00 1.93925319e+02 -2.46403281e+00 -2.77011808e+00 7.98719513e+01 -9.6206 -0.0014 -0.0004 -0.0003 4.5930 5.3387 9.6858 24.8475 48.4140 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 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 -3.1872 24.6860 48.4036 71.4265 88.8925 107.2249 119.6339 166.6463 182.7583 229.2343 239.5452 266.1588 301.7189 319.5605 336.8661 365.8938 392.7329 430.3021 458.0232 471.6301 512.7502 526.0677 612.3617 626.5564 636.2962 677.0083 697.6742 708.4862 718.5797 739.1153 749.5438 813.0200 815.0119 880.4718 901.9788 935.1173 968.3660 986.4988 1008.1102 1028.5927 1054.8628 1076.1896 1095.2272 1139.9905 1146.0466 1156.1462 1211.7184 1229.9547 1279.0517 1287.4749 1342.3201 1360.5898 1372.0823 1387.6788 1389.0083 1399.5243 1441.6664 1454.3492 1463.5253 1470.6569 1473.6020 1477.4832 1480.1549 1496.8745 1518.3095 1567.3063 1610.3060 1652.1707 2976.5815 2981.4123 2997.2270 3053.0086 3067.4161 3086.3611 3091.2360 3098.2480 3124.5124 3155.7298 3167.6264 3486.6182 3547.2005 3.0287 4.1521 5.0492 1.0502 3.6783 3.4310 4.0233 3.5734 3.1058 1.4861 5.6312 4.6094 4.3957 4.3373 3.3253 4.1241 2.0214 3.1823 2.2683 3.8040 3.6981 7.6085 6.9107 4.2456 2.4190 2.4716 5.9910 7.1629 4.5833 2.6495 5.2805 1.6819 1.3349 4.2557 2.2303 1.3031 1.3648 2.5334 1.8387 5.2265 1.5595 2.9961 2.3346 1.6975 2.5807 1.3905 2.2434 2.5709 1.4392 1.1484 3.3185 1.4770 2.8701 1.2299 5.4218 1.2366 4.7754 2.4582 1.1170 1.0581 1.0580 1.1761 1.0715 1.6675 2.4246 5.6756 6.0073 4.8085 1.0378 1.0359 1.0665 1.0975 1.0981 1.0969 1.0983 1.1017 1.0885 1.0961 1.0935 1.0746 1.0772 0.0000 0.0015 0.0070 0.0032 0.0171 0.0232 0.0339 0.0585 0.0611 0.0460 0.1904 0.1924 0.2358 0.2610 0.2223 0.3253 0.1837 0.3472 0.2804 0.4985 0.5729 1.2406 1.5268 0.9820 0.5770 0.6675 1.7181 2.1184 1.3944 0.8528 1.7479 0.6550 0.5224 1.9438 1.0691 0.6714 0.7540 1.4526 1.1010 3.2579 1.0224 2.0445 1.6499 1.2998 1.9970 1.0951 1.9407 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