Gaussian 09 GINC-KIMIK2072 CBGUSER 000290146 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.2161999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,7,17,10,8,11,9,6,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,17.1/rA:26S1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2;s7;s1s2s3;s2s4;s3s4s6;s8;s8;s12;s13;s14s15;s5s6;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29972.inp" -scrdir="/scratch/" chk=000290146.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 000290146 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 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 10 12 12 13 13 14 14 15 15 16 17 9 7 9 10 5 9 11 10 11 17 11 17 8 18 19 12 13 20 14 21 15 22 16 23 16 24 25 26 1.6286 1.4983 1.4149 1.4226 1.3722 1.4134 1.4788 1.3137 1.3931 1.3534 1.3377 1.4211 1.5076 1.1151 1.1223 1.4023 1.4021 1.1081 1.3977 1.0884 1.3975 1.0913 1.3988 1.0896 1.3987 1.0901 1.0895 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 5 5 9 10 3 11 2 2 2 8 8 18 7 7 12 1 1 2 2 2 4 3 3 4 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 5 5 6 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 9 11 11 11 17 17 8 18 19 18 19 19 12 13 13 2 3 3 4 20 20 4 6 6 14 21 21 15 22 22 16 23 23 16 24 24 15 25 25 6 26 26 120.3098 117.3404 122.2706 126.9065 108.7655 124.3275 117.7764 104.4584 104.8866 110.5883 108.1497 110.6183 112.2219 109.9017 105.2317 120.0095 119.9588 120.0285 124.3267 123.5106 112.1588 125.1335 116.2199 118.6465 118.2981 107.772 133.9297 119.8347 120.5582 119.6039 119.8555 120.144 120.0003 120.1639 119.8728 119.9633 120.157 119.8179 120.0251 119.9596 120.0199 120.0204 114.1173 124.7012 121.1814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 7 7 10 10 7 7 9 9 9 11 5 5 11 11 5 5 9 9 11 11 10 10 3 3 17 17 11 11 2 2 18 18 19 19 7 7 13 13 7 7 12 12 8 8 21 21 8 8 22 22 12 12 23 23 13 13 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 5 5 9 9 9 9 11 11 11 11 10 10 11 11 17 17 11 11 17 17 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 18 19 8 18 19 1 3 1 3 4 20 4 20 17 17 1 2 1 2 4 6 4 6 2 20 3 6 6 26 3 4 5 26 12 13 12 13 12 13 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 -114.86 121.8902 7.1354 61.9764 -61.2734 -176.0283 -1.9554 178.7364 -178.6316 2.0602 -179.0748 1.0651 -2.305 177.8349 179.831 0.101 -0.0187 179.2962 179.6718 -1.0133 179.7308 -0.123 -0.0078 -179.8616 1.0836 -179.0593 0.0352 179.8419 -0.0502 179.9394 0.0864 -179.7349 -0.0263 179.9837 -109.7239 70.9222 11.1343 -168.2195 127.8607 -51.4931 -179.4074 -0.058 -0.054 179.2955 179.608 -0.2571 0.2542 -179.6109 -0.1966 179.7954 -179.5523 0.4397 -0.2047 179.8928 179.6606 -0.2419 0.2467 -179.8445 -179.7453 0.1636 -0.0452 -179.9541 179.8571 -0.0518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6952 LenP2D= 23081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.78D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00378 0.01063 0.01214 0.01457 0.01489 0.01541 0.01850 0.01874 0.02041 0.02081 0.02085 0.02095 0.02105 0.02105 0.02111 0.02112 0.02115 0.03528 0.04607 0.04970 0.06060 0.06197 0.10124 0.13370 0.14307 0.15935 0.15959 0.16000 0.16000 0.16007 0.16216 0.20254 0.21912 0.21991 0.22239 0.23279 0.23394 0.24177 0.24791 0.25033 0.26113 0.27025 0.28028 0.31227 0.31602 0.32152 0.32849 0.32920 0.33447 0.34625 0.34819 0.34859 0.34917 0.34938 0.35342 0.36485 0.40567 0.41485 0.41710 0.41939 0.42377 0.44292 0.45438 0.45863 0.45925 0.45982 0.48014 0.49467 0.52985 0.58971 0.61637 RFO step: Lambda=-2.51105797D-07. 1 2 0.00155490 0.00000096 0.00000058 0.00000011 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 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 3.19420 2.83920 2.68936 2.64402 2.64094 2.66362 2.70580 2.50328 2.60446 2.58169 2.55044 2.62837 2.87450 2.08654 2.08792 2.67671 2.68189 2.06566 2.67239 2.07421 2.66616 2.07224 2.67011 2.07006 2.67505 2.07009 2.07009 2.05399 2.09067 2.04652 2.14591 2.17636 1.91831 2.18850 2.00128 1.76524 1.80268 1.96687 1.87690 1.83743 1.93830 1.94516 1.89448 2.10043 2.10043 2.08222 2.19350 2.17207 1.91760 2.20169 2.00848 2.07296 2.11115 1.90194 2.27007 2.10217 2.09059 2.09040 2.09860 2.08959 2.09497 2.09441 2.09264 2.09614 2.09848 2.09101 2.09368 2.09048 2.09626 2.09645 2.03661 2.10247 2.14411 -1.93796 2.20330 0.18568 1.19045 -0.95147 -2.96910 0.01264 -3.13306 -3.11499 0.02250 3.13139 -0.02144 -0.02384 3.10652 3.13845 0.00156 -0.00874 3.13690 3.12743 -0.01012 3.13332 -0.00071 -0.00353 -3.13756 0.00775 -3.12224 0.00535 3.13759 -0.00204 3.14033 -0.00050 -3.13361 0.00167 -3.14072 -2.09877 1.05867 0.00837 -3.11737 2.12304 -1.00271 -3.12611 0.00884 -0.00020 3.13476 3.13142 -0.00086 0.00551 -3.12677 -0.00515 3.13950 -3.14010 0.00455 -0.00550 -3.14120 3.12675 -0.00894 0.00517 -3.13812 -3.13948 0.00041 0.00013 -3.13976 3.13582 -0.00407 0.00010 0.00005 0.00002 -0.00002 -0.00006 -0.00014 0.00014 0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00004 -0.00006 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00005 -0.00003 0.00008 -0.00001 0.00003 -0.00002 0.00001 -0.00005 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00005 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00006 0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -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 0.00006 0.00021 -0.00001 -0.00009 0.00009 -0.00007 -0.00010 0.00007 0.00000 0.00010 0.00008 -0.00012 -0.00002 -0.00001 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00006 -0.00004 -0.00001 -0.00004 -0.00003 -0.00005 -0.00008 -0.00016 -0.00009 0.00005 0.00012 0.00015 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00008 -0.00009 0.00003 0.00008 -0.00010 0.00002 0.00000 -0.00002 -0.00001 -0.00008 0.00009 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00005 -0.00010 0.00006 0.00053 0.00062 0.00057 0.00039 0.00049 0.00043 -0.00056 0.00034 -0.00041 0.00048 -0.00009 0.00001 -0.00023 -0.00013 0.00013 0.00063 0.00087 -0.00001 0.00029 -0.00059 -0.00007 -0.00103 0.00043 -0.00053 0.00000 -0.00010 -0.00009 0.00110 -0.00005 -0.00011 0.00092 -0.00016 -0.00057 -0.00050 0.00275 0.00249 0.00253 0.00226 0.00284 0.00258 -0.00035 -0.00041 -0.00008 -0.00015 0.00035 0.00028 0.00009 0.00001 0.00003 -0.00002 0.00009 0.00004 -0.00005 -0.00002 0.00003 0.00005 0.00001 -0.00001 0.00007 0.00005 -0.00001 0.00001 -0.00003 -0.00001 0.00032 -0.00002 0.00007 0.00001 -0.00028 -0.00024 0.00056 -0.00002 -0.00010 -0.00010 -0.00015 0.00018 -0.00004 0.00001 0.00007 -0.00006 0.00002 0.00002 -0.00005 0.00000 -0.00006 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00009 0.00015 -0.00005 0.00005 0.00017 -0.00021 0.00012 0.00001 0.00019 0.00000 0.00003 0.00017 -0.00005 -0.00016 0.00003 0.00011 -0.00013 0.00001 -0.00015 -0.00006 0.00021 -0.00005 0.00003 0.00002 -0.00003 -0.00033 0.00036 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00005 0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00004 0.00005 -0.00001 -0.00160 -0.00156 -0.00169 -0.00111 -0.00107 -0.00120 0.00046 0.00072 -0.00006 0.00020 -0.00077 -0.00040 -0.00027 0.00010 0.00013 0.00007 0.00015 -0.00011 0.00022 -0.00004 -0.00003 -0.00019 -0.00009 -0.00025 0.00012 -0.00026 0.00005 0.00025 0.00008 -0.00011 0.00022 0.00004 -0.00019 0.00000 -0.00081 -0.00067 -0.00081 -0.00066 -0.00092 -0.00077 0.00019 0.00011 0.00005 -0.00004 -0.00023 -0.00012 -0.00009 0.00002 -0.00002 0.00000 0.00007 0.00009 0.00010 0.00010 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00007 -0.00004 -0.00007 -0.00005 0.00038 0.00018 0.00006 -0.00008 -0.00019 -0.00030 0.00046 0.00005 -0.00010 0.00000 -0.00007 0.00006 -0.00006 0.00000 0.00002 -0.00005 0.00004 0.00003 -0.00006 0.00000 -0.00007 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00008 0.00017 -0.00008 0.00010 0.00012 -0.00023 0.00008 -0.00002 0.00014 -0.00009 -0.00013 0.00008 0.00001 -0.00004 0.00018 0.00014 -0.00013 0.00000 -0.00016 -0.00009 0.00025 -0.00004 0.00011 -0.00007 0.00000 -0.00025 0.00026 -0.00001 0.00000 0.00000 0.00002 -0.00008 0.00006 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00006 0.00005 -0.00107 -0.00094 -0.00112 -0.00072 -0.00059 -0.00077 -0.00010 0.00106 -0.00047 0.00068 -0.00086 -0.00039 -0.00050 -0.00003 0.00026 0.00070 0.00102 -0.00012 0.00051 -0.00063 -0.00010 -0.00123 0.00034 -0.00079 0.00012 -0.00036 -0.00004 0.00135 0.00003 -0.00023 0.00114 -0.00012 -0.00076 -0.00050 0.00194 0.00182 0.00172 0.00160 0.00192 0.00180 -0.00015 -0.00030 -0.00004 -0.00018 0.00013 0.00015 0.00001 0.00003 0.00001 -0.00001 0.00016 0.00013 0.00005 0.00007 0.00002 0.00005 0.00005 0.00000 0.00007 0.00003 -0.00008 -0.00003 -0.00010 -0.00006 3.19459 2.83938 2.68942 2.64395 2.64075 2.66331 2.70626 2.50333 2.60436 2.58170 2.55037 2.62843 2.87444 2.08655 2.08794 2.67666 2.68193 2.06568 2.67233 2.07421 2.66609 2.07224 2.67008 2.07005 2.67505 2.07007 2.07008 2.05398 2.09059 2.04669 2.14583 2.17647 1.91843 2.18828 2.00137 1.76522 1.80282 1.96678 1.87677 1.83751 1.93831 1.94512 1.89466 2.10056 2.10030 2.08221 2.19334 2.17199 1.91785 2.20166 2.00859 2.07289 2.11114 1.90169 2.27033 2.10216 2.09060 2.09041 2.09862 2.08950 2.09503 2.09442 2.09262 2.09614 2.09843 2.09104 2.09369 2.09050 2.09623 2.09646 2.03662 2.10241 2.14416 -1.93903 2.20237 0.18456 1.18973 -0.95206 -2.96987 0.01254 -3.13201 -3.11546 0.02318 3.13053 -0.02183 -0.02434 3.10649 3.13871 0.00226 -0.00772 3.13678 3.12794 -0.01074 3.13322 -0.00193 -0.00319 -3.13834 0.00787 -3.12260 0.00531 3.13894 -0.00201 3.14011 0.00064 -3.13374 0.00091 -3.14122 -2.09683 1.06049 0.01009 -3.11577 2.12496 -1.00091 -3.12626 0.00854 -0.00023 3.13457 3.13155 -0.00071 0.00552 -3.12674 -0.00514 3.13948 -3.13994 0.00468 -0.00545 -3.14112 3.12677 -0.00890 0.00522 -3.13812 -3.13941 0.00044 0.00006 -3.13979 3.13572 -0.00413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000029 0.005461 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.826710e-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 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 10 12 12 13 13 14 14 15 15 16 17 9 7 9 10 5 9 11 10 11 17 11 17 8 18 19 12 13 20 14 21 15 22 16 23 16 24 25 26 1.6903 1.5024 1.4231 1.3992 1.3975 1.4095 1.4318 1.3247 1.3782 1.3662 1.3496 1.3909 1.5211 1.1041 1.1049 1.4165 1.4192 1.0931 1.4142 1.0976 1.4109 1.0966 1.413 1.0954 1.4156 1.0954 1.0954 1.0869 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 5 5 9 10 3 11 2 2 2 8 8 18 7 7 12 1 1 2 2 2 4 3 3 4 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 5 5 6 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 9 11 11 11 17 17 8 18 19 18 19 19 12 13 13 2 3 3 4 20 20 4 6 6 14 21 21 15 22 22 16 23 23 16 24 24 15 25 25 6 26 26 119.7868 117.2569 122.9517 124.6965 109.911 125.3919 114.6651 101.1411 103.2857 112.6933 107.5386 105.2767 111.0565 111.4496 108.5458 120.3455 120.346 119.3023 125.6785 124.4507 109.8703 126.1478 115.0773 118.7719 120.9597 108.973 130.0656 120.4457 119.7821 119.7712 120.2407 119.7244 120.0327 120.0006 119.8995 120.0997 120.2338 119.8062 119.9591 119.7755 120.1069 120.1175 116.6891 120.4625 122.8484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 10 10 10 7 7 10 10 7 7 9 9 9 11 5 5 11 11 5 5 9 9 11 11 10 10 3 3 17 17 11 11 2 2 18 18 19 19 7 7 13 13 7 7 12 12 8 8 21 21 8 8 22 22 12 12 23 23 13 13 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 5 5 9 9 9 9 11 11 11 11 10 10 11 11 17 17 11 11 17 17 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 18 19 8 18 19 1 3 1 3 4 20 4 20 17 17 1 2 1 2 4 6 4 6 2 20 3 6 6 26 3 4 5 26 12 13 12 13 12 13 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 -111.0367 126.24 10.6385 68.2079 -54.5155 -170.1169 0.724 -179.5114 -178.4757 1.2889 179.4153 -1.2283 -1.366 177.9903 179.8202 0.0896 -0.5007 179.7312 179.1886 -0.5796 179.526 -0.0404 -0.2023 -179.7687 0.4439 -178.891 0.3064 179.7707 -0.1167 179.9279 -0.0284 -179.5426 0.0955 -179.9502 -120.2507 60.6571 0.4798 -178.6124 121.641 -57.4512 -179.1128 0.5066 -0.0112 179.6082 179.4174 -0.0492 0.3158 -179.1508 -0.2949 179.8799 -179.9144 0.2605 -0.3152 -179.9773 179.1497 -0.5124 0.2964 -179.8012 -179.8788 0.0236 0.0075 -179.8949 179.669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.2161999999999 AuxInfo=1/0/N:16,14,15,12,13,7,17,10,8,11,9,6,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,17.1/rA:26S1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2;s7;s1s2s3;s2s4;s3s4s6;s8;s8;s12;s13;s14s15;s5s6;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.693145 0.000000 2.681765 2.346969 0.000000 4.565458 2.429071 2.465959 0.000000 3.147398 3.670885 1.372192 3.611083 0.000000 4.944186 4.090493 2.276847 2.513235 2.328680 0.000000 3.090167 1.498283 3.752954 3.742038 4.996274 5.588072 0.000000 4.091659 2.471118 4.617849 4.240483 5.864932 6.248515 1.507622 0.000000 1.628599 1.414880 1.413434 2.936891 2.492005 3.628233 2.527142 3.529109 0.000000 4.006961 1.422571 2.709988 1.313678 4.060561 3.622685 2.495271 3.017425 2.484935 0.000000 4.068446 2.782534 1.478792 1.393144 2.318468 1.337746 4.274551 4.950110 2.557736 2.317838 0.000000 5.429298 3.475091 5.702376 4.776448 7.017275 7.063634 2.520736 1.402299 4.731231 3.569258 5.761594 0.000000 4.091379 3.131719 4.793863 4.795268 5.869666 6.452980 2.519951 1.402134 3.774714 3.776157 5.268399 2.429059 0.000000 6.491275 4.657875 6.729864 5.710212 8.003264 7.953802 3.804186 2.422819 5.834515 4.634991 6.713564 1.397665 2.799309 0.000000 5.425216 4.407060 5.979821 5.723162 7.019773 7.415482 3.803657 2.422789 5.090780 4.793493 6.293948 2.799589 1.397501 2.422208 0.000000 6.491301 5.037415 6.849703 6.129389 8.004965 8.112012 4.305774 2.798179 5.984916 5.157486 6.948238 2.423803 2.423493 1.398796 1.398699 0.000000 4.455738 4.444216 2.154488 3.574108 1.353357 1.421085 5.893022 6.669140 3.536220 4.415788 2.187655 7.685464 6.717029 8.614144 7.762473 8.648738 0.000000 3.844170 2.128210 4.362608 4.026025 5.626720 6.033464 1.115133 2.188169 3.245695 2.770838 4.719618 2.645931 3.451254 4.037460 4.604235 4.838340 6.444773 0.000000 2.526138 2.165356 4.009658 4.584353 5.069669 6.095543 1.122327 2.164373 2.616958 3.440224 4.853624 3.297663 2.774966 4.475916 4.107979 4.801311 6.150827 1.777852 0.000000 4.847689 2.155079 3.816204 2.085477 5.168489 4.574141 2.622074 2.814253 3.451366 1.108058 3.329043 2.914479 3.798189 3.942213 4.630014 4.691122 5.479718 2.631928 3.718779 0.000000 5.815983 3.679208 5.969241 4.827777 7.323460 7.234135 2.734606 2.168662 5.035108 3.617318 5.923251 1.088426 3.418905 2.154330 3.887957 3.406941 7.939392 2.398560 3.579976 2.786840 0.000000 3.330781 3.073021 4.309479 4.852534 5.216044 6.125970 2.727233 2.166511 3.286892 3.965803 5.030689 3.418882 1.091314 3.890610 2.160811 3.412067 6.171681 3.801831 2.671371 4.274771 4.323091 0.000000 7.501173 5.529722 7.631587 6.373500 8.935495 8.715690 4.677297 3.410325 6.782425 5.344031 7.489153 2.158194 3.888923 1.089620 3.409532 2.160178 9.476542 4.717467 5.391856 4.498571 2.478073 4.980218 0.000000 5.801434 5.150129 6.423616 6.392798 7.316686 7.824132 4.676262 3.410278 5.615400 5.586228 6.808517 3.889662 2.157834 3.410390 1.090072 2.161123 8.059970 5.564844 4.842728 5.542411 4.978024 2.485200 4.310146 0.000000 7.500715 6.091940 7.817586 7.030305 8.936815 8.969454 5.395304 3.887710 7.010698 6.135376 7.858981 3.410634 3.410351 2.160707 2.160626 1.089531 9.530742 5.907317 5.868726 5.632325 4.304806 4.310857 2.488097 2.489250 0.000000 5.303255 5.522614 3.208175 4.579186 2.164544 2.190384 6.959386 7.729854 4.553571 5.486549 3.217698 8.759035 7.712708 9.660345 8.723031 9.644158 1.086225 7.513066 7.167545 6.537384 9.023457 7.114287 10.525136 8.949340 10.496955 0.000000 0.8779880 0.2612804 0.2315445 -14.02632 -10.04632 -10.02791 -10.02261 -9.97833 -9.97334 -9.93830 -9.92652 -9.92397 -9.92316 -9.92283 -9.92262 -7.66904 -5.69196 -5.68604 -5.67887 -1.03032 -0.95870 -0.89769 -0.85689 -0.81103 -0.80174 -0.73385 -0.72373 -0.70097 -0.67047 -0.64932 -0.61742 -0.57534 -0.57028 -0.56077 -0.55513 -0.50905 -0.49437 -0.48464 -0.46560 -0.44349 -0.43620 -0.43104 -0.41814 -0.40876 -0.39816 -0.38199 -0.37188 -0.36822 -0.36278 -0.34753 -0.32671 -0.32138 -0.30281 -0.28218 -0.27201 -0.25411 -0.24983 -0.24943 -0.24249 -0.22535 -0.20628 -0.10612 -0.10134 -0.06152 -0.05745 -0.02498 0.01708 0.04518 0.05883 0.06841 0.07558 0.07704 0.08622 0.09104 0.09721 0.11617 0.11836 0.12808 0.12996 0.13731 0.15312 0.16487 0.17083 0.17511 0.19001 0.19256 0.19586 0.20861 0.21923 0.22863 0.23458 0.24556 0.24945 0.25804 0.26159 0.27056 0.27895 0.29794 0.30102 0.30983 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74103 1.22737 0.97735 1.00867 1.07401 0.84608 1.80661 1.79369 1.79721 0.20964 0.21251 0.21190 0.80362 0.62924 0.67192 0.81756 0.37380 0.64099 1.15929 0.83098 0.83444 0.69055 1.00278 0.97841 1.07525 0.17352 0.01891 0.31668 1.15933 0.83084 0.84390 0.70849 0.98947 0.97622 1.07612 0.16812 0.16709 0.32283 1.15970 0.83036 0.88758 0.73312 0.91317 1.09667 0.93660 -0.08119 0.23600 0.21395 1.16005 0.83003 0.91335 0.81821 0.82796 1.07402 0.92575 -0.00465 0.21035 0.21589 1.15988 0.83023 0.89823 0.76342 0.94683 1.00812 0.93547 0.11654 0.11272 0.29084 1.17428 0.81413 0.72570 0.74610 0.76070 0.99662 0.89165 0.03686 0.28701 0.13753 1.17435 0.81399 0.75604 0.35342 0.85502 0.90242 0.85037 -0.01833 -0.15347 -0.04085 1.17442 0.81427 0.78556 0.43068 0.81450 0.91949 0.83064 0.18049 0.03908 0.18979 1.17445 0.81423 0.78075 0.43940 0.90695 0.85907 0.78807 0.09638 0.17027 0.16003 1.17443 0.81422 0.78429 0.29115 0.89089 0.80195 0.84149 0.03646 0.15038 0.18862 1.17436 0.81403 0.75279 0.53759 0.86594 0.89682 0.86738 0.13801 0.17200 0.21410 1.17436 0.81402 0.75327 0.54372 0.86739 0.90830 0.85411 0.15343 0.19346 0.09857 1.17439 0.81412 0.75682 0.51092 0.86199 0.90910 0.84926 0.13432 0.13913 0.07229 1.17439 0.81411 0.75704 0.51795 0.85467 0.90398 0.86104 0.07508 0.09829 0.16885 1.17440 0.81414 0.75690 0.52618 0.87012 0.88749 0.86035 0.17452 0.01959 0.15184 1.17448 0.81417 0.79351 0.46924 0.92587 0.81664 0.81329 0.13613 0.14091 0.18894 0.50818 0.23947 0.49184 0.23923 0.50446 0.22764 0.51979 0.23647 0.51558 0.22620 0.51822 0.24578 0.51767 0.24479 0.51783 0.24287 0.50795 0.21443 -4.7317 -1.6665 -0.9458 5.1049 -102.9393 -113.1686 -104.2040 7.0372 -3.8685 11.2872 3.8313 -6.3980 2.5667 7.0372 -3.8685 11.2872 -29.8033 -91.5706 37.8149 -48.4392 -11.3815 40.7781 -20.7979 -21.0933 16.2710 14.6462 -4325.7758 -1238.9145 -701.0873 -92.0962 -107.2925 -352.1834 175.4475 -9.8318 157.2959 -979.3642 -863.3029 -319.6290 134.0294 10.9690 -108.1888 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 0 234.2161999999999 AuxInfo=1/0/N:16,14,15,12,13,7,17,10,8,11,9,6,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,17.1/rA:26S1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2;s7;s1s2s3;s2s4;s3s4s6;s8;s8;s12;s13;s14s15;s5s6;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.772809 0.000000 2.745803 2.318564 0.000000 4.647579 2.428782 2.445418 0.000000 3.170719 3.662881 1.397524 3.616184 0.000000 4.990666 4.054978 2.264571 2.472967 2.346889 0.000000 3.156167 1.502437 3.732224 3.743568 4.991951 5.556681 0.000000 4.097905 2.516847 4.636327 4.347264 5.887443 6.293447 1.521120 0.000000 1.690299 1.423149 1.409525 2.957388 2.486447 3.619713 2.531219 3.543791 0.000000 4.066420 1.399157 2.667738 1.324678 4.046588 3.583485 2.477993 3.110263 2.479750 0.000000 4.094743 2.727924 1.431848 1.378223 2.316509 1.349634 4.224467 4.982782 2.524821 2.275532 0.000000 5.461502 3.613133 5.831928 5.061173 7.148294 7.268786 2.548964 1.416455 4.825113 3.827083 5.953471 0.000000 4.045044 3.114052 4.731078 4.808261 5.803564 6.400497 2.551318 1.419194 3.722881 3.784536 5.207432 2.447066 0.000000 6.508231 4.803592 6.879239 6.039518 8.151514 8.204578 3.850839 2.456878 5.935463 4.919823 6.946753 1.414168 2.827682 0.000000 5.371810 4.434602 5.968537 5.821947 6.996541 7.439251 3.848201 2.453877 5.074913 4.879963 6.312154 2.823048 1.410869 2.446811 0.000000 6.473040 5.137636 6.938537 6.373159 8.086344 8.280693 4.359475 2.838417 6.040310 5.366127 7.103658 2.448374 2.450652 1.412963 1.415576 0.000000 4.483846 4.393346 2.134792 3.512186 1.366173 1.390875 5.850535 6.675502 3.509567 4.350310 2.149144 7.823618 6.631778 8.783992 7.735130 8.745151 0.000000 3.957875 2.115724 4.331170 3.967535 5.623728 5.964831 1.104150 2.177116 3.260979 2.695470 4.634603 2.640446 3.468056 4.052166 4.630368 4.865916 6.383394 0.000000 2.501550 2.086345 3.893769 4.503654 4.963401 5.969363 1.104878 2.182598 2.515271 3.349787 4.705892 3.293068 2.860647 4.504262 4.195726 4.867840 6.015367 1.793305 0.000000 4.881472 2.109256 3.758161 2.084119 5.139441 4.526671 2.573964 2.901389 3.423590 1.093098 3.282028 3.208637 3.811395 4.269665 4.732672 4.928096 5.402148 2.506976 3.625164 0.000000 5.876668 3.849192 6.142920 5.171846 7.502795 7.498723 2.753798 2.180737 5.163108 3.926995 6.171801 1.097626 3.442778 2.178561 3.920666 3.441304 8.131114 2.379742 3.539830 3.150112 0.000000 3.252326 2.975119 4.133244 4.727529 5.035193 5.931619 2.755089 2.181714 3.147993 3.855812 4.829826 3.440941 1.096581 3.924198 2.177545 3.444004 5.960761 3.825255 2.787885 4.179311 4.349199 0.000000 7.530379 5.704483 7.827750 6.778060 9.133940 9.045293 4.725730 3.447279 6.913189 5.685185 7.793503 2.178129 3.923106 1.095429 3.441015 2.179195 9.711034 4.732498 5.408721 4.894208 2.505234 5.019611 0.000000 5.722646 5.149488 6.366673 6.434904 7.238828 7.785427 4.723999 3.444878 5.567305 5.627335 6.770930 3.918489 2.174171 3.439658 1.095445 2.180051 7.974177 5.597988 4.949933 5.603010 5.016105 2.504227 4.346858 0.000000 7.476252 6.200265 7.920098 7.300758 9.030233 9.167544 5.454915 3.933861 7.072698 6.362387 8.040806 3.441746 3.442808 2.179285 2.181752 1.095444 9.648325 5.941150 5.942403 5.892124 4.346446 4.348166 2.511819 2.512291 0.000000 5.295297 5.467652 3.179824 4.528388 2.133887 2.180818 6.910589 7.729070 4.511150 5.427334 3.194495 8.894959 7.615122 9.829815 8.682606 9.734764 1.086925 7.450197 7.019738 6.468730 9.216893 6.887537 10.765060 8.844678 10.610208 0.000000 0.8822930 0.2543659 0.2273600 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6933 LenP2D= 22996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.02D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1095.13012018885 -1094.96468829004 0.165431898806 -1095.29164841047 -0.326960120429 -1095.32133037766 -0.029681967193 -1095.35131472543 -0.029984347772 -1095.35667958873 -0.005364863301 -1095.35691312626 -0.000233537522 -1095.35699575399 -0.000082627738 -1095.35700481100 -0.000009057011 -1095.35703520193 -0.000030390924 -1095.35703534608 -0.000000144148 -1095.35703567907 -0.000000332998 -1095.35703601635 -0.000000337281 -1095.35703608344 -0.000000067090 -1095.35703608572 -0.000000002276 -1095.35703608609 -0.000000000366 -1095.35703608609 -0.000000000007 -1095.35703608611 -0.000000000018 -1095.35703609 18 1.091390452147e+03 -5.014555373247e+03 1.604304599078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86157929e+00 -6.55634113e-01 -3.72094069e-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 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008269283 0.043565491 -0.019053835 0.005463423 -0.014709716 0.007351502 0.000759284 -0.032036595 0.012009809 0.017839606 -0.000651682 0.010261534 0.004318234 0.022104793 -0.005376818 0.007646072 0.002774447 0.003238875 -0.002723199 0.001832491 -0.015105377 0.004794676 -0.001953014 -0.010025822 0.011669303 -0.021057012 0.011390747 -0.006856819 0.009039424 -0.009241921 -0.017714170 0.014799597 -0.015064878 -0.000394535 -0.003367948 -0.002584316 0.003441343 0.007575688 0.002225212 -0.007145248 -0.009458255 0.000702208 -0.000591500 0.008594226 0.007054926 -0.008599483 -0.002436690 0.006742113 -0.016008052 -0.028042388 0.001359910 0.000608147 0.001246259 0.006881989 0.009964093 -0.007821051 0.009378867 0.005483298 0.008645425 -0.000061837 0.001893521 -0.003504945 -0.004479320 0.002133021 0.002710459 -0.000627890 -0.002334262 -0.003344929 0.000055372 -0.000927118 0.002609263 0.002395412 -0.003109708 -0.000562441 0.002536302 -0.001340642 0.003449103 -0.001962763 0.043565491 0.010699291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1095.36783021337 -1095.36791976118 -0.000089547810 -1095.36791951137 0.000000249808 -1095.36792021809 -0.000000706717 -1095.36792035234 -0.000000134252 -1095.36792039547 -0.000000043125 -1095.36792039636 -0.000000000897 -1095.36792039649 -0.000000000126 -1095.36792039649 -0.000000000005 -1095.36792039650 -0.000000000004 -1095.36792040 10 1.091153669314e+03 -5.000377806534e+03 1.597255295876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.071861 -14.124095 -14.112198 -14.059634 -14.048589 -14.025464 -10.053894 -10.028396 -10.022590 -9.975300 -9.974958 -9.943023 -9.930782 -9.927922 -9.926818 -9.926498 -9.926133 -7.673756 -5.697448 -5.690724 -5.683791 -1.035729 -0.964392 -0.901995 -0.861464 -0.806968 -0.798334 -0.731433 -0.719930 -0.696384 -0.672546 -0.650007 -0.619131 -0.582026 -0.571716 -0.564616 -0.554392 -0.505352 -0.494606 -0.485251 -0.467952 -0.442993 -0.431459 -0.429482 -0.412297 -0.409393 -0.395769 -0.386787 -0.373995 -0.373298 -0.362671 -0.343113 -0.327930 -0.321080 -0.310266 -0.288026 -0.267301 -0.259347 -0.250530 -0.247979 -0.244488 -0.226587 -0.208010 -0.109522 -0.106907 -0.064956 -0.059684 -0.026871 0.017209 0.032829 0.050097 0.070110 0.073093 0.080032 0.083287 0.089749 0.096154 0.114032 0.119090 0.128024 0.130033 0.133702 0.151730 0.159086 0.170980 0.174696 0.188253 0.192819 0.195446 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22.043457 22.045684 22.048168 22.045138 22.046501 15.959282 15.954278 15.955322 15.953923 15.956512 15.955506 15.954989 15.955922 15.956012 15.955598 15.955078 18.391347 17.449849 17.462696 17.470541 1.844026 1.868681 2.059265 2.039657 1.976682 1.653659 1.706248 2.019995 1.607885 1.730921 1.792968 1.905729 1.946188 1.492916 1.590753 1.549766 1.715872 1.255457 1.199458 1.236976 1.318783 1.394569 1.512717 1.545577 1.317834 1.211747 1.348620 1.541162 1.943271 1.409155 1.011097 1.427158 1.362819 2.025594 1.612846 1.673308 1.938835 1.744958 1.211946 1.460027 1.824651 1.935257 1.911041 1.930051 1.460629 1.391271 2.055751 2.214759 2.152534 2.548208 1.430216 1.830862 2.091630 1.575697 1.586830 1.983726 1.142681 1.413085 1.280160 1.343844 1.318925 1.469677 1.344981 1.696417 1.703404 1.770088 1.194644 1.599031 1.449516 1.758407 1.449936 1.655864 1.297927 1.566726 1.296730 1.712702 1.446349 1.538797 1.899780 1.565500 1.849611 1.851784 1.782449 1.590610 1.747829 2.157404 1.758794 1.708022 1.735546 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07186 -14.12409 -14.11220 -14.05963 -14.04859 -14.02546 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6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22732 0.97801 1.00833 1.08066 0.84995 1.80621 1.79204 1.79713 0.20990 0.21276 0.21203 0.79546 0.60782 0.66815 0.82096 0.39387 0.66812 1.15928 0.83099 0.83524 0.68928 1.00757 0.97890 1.07358 0.17926 0.00681 0.31879 1.15931 0.83085 0.84452 0.70557 0.99680 0.97778 1.07755 0.17857 0.14297 0.32378 1.15976 0.83028 0.89435 0.74035 0.91969 1.08468 0.92864 -0.06857 0.21353 0.21670 1.16019 0.82988 0.92275 0.84069 0.82210 1.04055 0.92746 0.00689 0.19628 0.22862 1.15989 0.83019 0.90107 0.75885 0.95059 1.01034 0.93276 0.12831 0.08867 0.28853 1.17429 0.81409 0.72987 0.73331 0.75899 1.00417 0.88732 0.03218 0.27993 0.13476 1.17439 0.81403 0.75532 0.37199 0.85683 0.88237 0.84904 -0.04178 -0.13865 -0.04021 1.17451 0.81426 0.78050 0.46953 0.80380 0.90027 0.81390 0.17599 0.03446 0.19810 1.17441 0.81422 0.78183 0.43032 0.90754 0.87182 0.78976 0.10031 0.16878 0.16404 1.17436 0.81421 0.78527 0.27191 0.89355 0.82039 0.84691 0.03812 0.13878 0.18925 1.17440 0.81406 0.75205 0.55822 0.87080 0.87481 0.86478 0.12753 0.18385 0.21495 1.17439 0.81404 0.75271 0.55975 0.87852 0.88311 0.85110 0.15418 0.19024 0.09606 1.17442 0.81416 0.75669 0.52134 0.87154 0.88447 0.84697 0.13220 0.14396 0.06903 1.17442 0.81414 0.75684 0.52844 0.86038 0.88010 0.86206 0.05154 0.12296 0.17186 1.17443 0.81417 0.75689 0.53745 0.87837 0.86339 0.85754 0.16079 0.04800 0.14282 1.17446 0.81415 0.79415 0.46085 0.92224 0.83809 0.80614 0.13798 0.14573 0.18950 0.51246 0.23826 0.49903 0.23530 0.51112 0.22030 0.51570 0.25118 0.51297 0.23333 0.51526 0.25187 0.51504 0.25046 0.51501 0.24913 0.50977 0.21508 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 S N N N N N C C C C C C C C C C C H H H H H H H H H 0.130214 -0.079704 -0.237711 0.080584 0.024599 -0.049199 -0.548920 0.516684 -0.165330 -0.203022 0.027246 -0.435444 -0.354089 -0.214781 -0.222734 -0.233831 -0.283289 0.249274 0.265674 0.268584 0.233119 0.253706 0.232865 0.234499 0.235856 0.275149 0.00000 -1.87202693e+00 -7.53134186e-01 -3.84576542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7582 -1.9143 -0.9775 5.2212 -104.0162 -113.7955 -104.1748 7.9067 -4.4470 11.8256 3.3127 -6.4667 3.1540 7.9067 -4.4470 11.8256 -46.2178 -95.4884 38.8161 -43.9146 -13.3785 36.3699 -20.0500 -22.7485 15.2304 11.4706 -4443.8615 -1258.9738 -687.3487 -70.8407 -124.4989 -368.8873 159.2504 -13.2430 143.9522 -1004.1232 -886.5213 -316.3556 137.2688 17.2258 -114.7873 0 -1095.3679204 5.018E-9 6.736E-5 2.4628783,-4.8078135,2.3449352,5.8784346,-3.3062029,8.7920399 C01 [X(C11H9N5S1)] -1.8720269 -0.7531342 -0.3845765 @ -0.000013604 0.000077215 -0.000081432 -0.000001380 -0.000044492 -0.000009049 0.000038276 0.000232171 -0.000234497 0.000027224 0.000026186 -0.000003143 -0.000075881 0.000013262 -0.000001012 0.000034528 -0.000010940 -0.000126697 -0.000040318 0.000026306 -0.000035305 -0.000012439 -0.000041347 -0.000013789 0.000127221 -0.000175027 0.000245865 -0.000040892 0.000049538 -0.000017491 -0.000070979 -0.000172601 0.000205804 0.000004179 0.000011154 0.000023130 -0.000026504 0.000009293 0.000036423 0.000016061 0.000025876 0.000005753 0.000023897 0.000007046 -0.000016435 0.000011782 -0.000003314 -0.000010952 0.000009563 -0.000023843 0.000028981 0.000004618 -0.000017170 0.000003719 -0.000023127 0.000016824 -0.000003311 0.000004776 -0.000030375 0.000006417 -0.000009053 0.000007192 0.000013144 -0.000000054 -0.000004491 -0.000007977 0.000005719 0.000009143 0.000008576 0.000003425 -0.000000606 -0.000007237 0.000008366 0.000004200 0.000001251 -0.000005402 0.000008799 -0.000010736 234.2161999999999 AuxInfo=1/0/N:16,14,15,12,13,7,17,10,8,11,9,6,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,17.1/rA:26S1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2;s7;s1s2s3;s2s4;s3s4s6;s8;s8;s12;s13;s14s15;s5s6;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000290146 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H9N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2161999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,7,17,10,8,11,9,6,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,17.1/rA:26S1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2;s7;s1s2s3;s2s4;s3s4s6;s8;s8;s12;s13;s14s15;s5s6;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30586.inp" -scrdir="/scratch/" chk=000290146-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 000290146 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 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000257 0.000085 0.079584 0.031155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.756927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1216.6008742978 196 456 196 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 234.2161999999999 AuxInfo=1/0/N:16,14,15,12,13,7,17,10,8,11,9,6,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,17.1/rA:26S1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2;s7;s1s2s3;s2s4;s3s4s6;s8;s8;s12;s13;s14s15;s5s6;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.772809 0.000000 2.745803 2.318563 0.000000 4.647580 2.428783 2.445418 0.000000 3.170719 3.662881 1.397524 3.616184 0.000000 4.990666 4.054978 2.264571 2.472967 2.346889 0.000000 3.156167 1.502437 3.732223 3.743569 4.991952 5.556681 0.000000 4.097905 2.516846 4.636327 4.347264 5.887443 6.293447 1.521119 0.000000 1.690299 1.423149 1.409524 2.957388 2.486447 3.619713 2.531219 3.543790 0.000000 4.066421 1.399158 2.667738 1.324678 4.046588 3.583485 2.477993 3.110263 2.479751 0.000000 4.094743 2.727924 1.431849 1.378223 2.316510 1.349634 4.224467 4.982781 2.524821 2.275532 0.000000 5.461503 3.613133 5.831928 5.061174 7.148294 7.268786 2.548964 1.416456 4.825113 3.827084 5.953471 0.000000 4.045045 3.114052 4.731078 4.808262 5.803565 6.400498 2.551318 1.419194 3.722882 3.784537 5.207432 2.447067 0.000000 6.508231 4.803592 6.879239 6.039518 8.151514 8.204578 3.850839 2.456878 5.935463 4.919823 6.946752 1.414168 2.827682 0.000000 5.371810 4.434601 5.968537 5.821947 6.996540 7.439250 3.848200 2.453877 5.074913 4.879963 6.312154 2.823048 1.410868 2.446811 0.000000 6.473040 5.137637 6.938536 6.373159 8.086344 8.280693 4.359475 2.838418 6.040310 5.366127 7.103657 2.448375 2.450652 1.412964 1.415575 0.000000 4.483846 4.393346 2.134793 3.512186 1.366173 1.390875 5.850535 6.675501 3.509567 4.350310 2.149144 7.823618 6.631779 8.783992 7.735130 8.745151 0.000000 3.957875 2.115724 4.331170 3.967535 5.623728 5.964831 1.104150 2.177116 3.260979 2.695471 4.634602 2.640446 3.468057 4.052167 4.630368 4.865917 6.383393 0.000000 2.501550 2.086345 3.893769 4.503655 4.963401 5.969363 1.104878 2.182598 2.515271 3.349788 4.705892 3.293068 2.860648 4.504263 4.195726 4.867841 6.015367 1.793306 0.000000 4.881473 2.109256 3.758161 2.084119 5.139441 4.526671 2.573964 2.901388 3.423590 1.093098 3.282027 3.208637 3.811395 4.269664 4.732671 4.928096 5.402149 2.506976 3.625164 0.000000 5.876668 3.849192 6.142919 5.171846 7.502795 7.498723 2.753798 2.180736 5.163108 3.926995 6.171801 1.097625 3.442778 2.178561 3.920666 3.441304 8.131114 2.379742 3.539830 3.150112 0.000000 3.252326 2.975119 4.133244 4.727530 5.035193 5.931619 2.755088 2.181715 3.147993 3.855812 4.829826 3.440941 1.096581 3.924198 2.177545 3.444004 5.960761 3.825256 2.787886 4.179311 4.349199 0.000000 7.530380 5.704483 7.827750 6.778061 9.133940 9.045294 4.725731 3.447279 6.913189 5.685185 7.793503 2.178129 3.923106 1.095429 3.441015 2.179196 9.711034 4.732499 5.408722 4.894208 2.505235 5.019612 0.000000 5.722646 5.149489 6.366673 6.434904 7.238828 7.785427 4.723998 3.444879 5.567305 5.627335 6.770929 3.918490 2.174171 3.439658 1.095446 2.180051 7.974177 5.597989 4.949933 5.603009 5.016105 2.504227 4.346858 0.000000 7.476253 6.200265 7.920098 7.300758 9.030233 9.167544 5.454915 3.933861 7.072698 6.362387 8.040805 3.441746 3.442808 2.179285 2.181752 1.095444 9.648325 5.941150 5.942404 5.892124 4.346446 4.348167 2.511818 2.512291 0.000000 5.295297 5.467652 3.179824 4.528388 2.133887 2.180818 6.910589 7.729070 4.511150 5.427334 3.194495 8.894960 7.615122 9.829815 8.682606 9.734764 1.086925 7.450197 7.019738 6.468730 9.216893 6.887537 10.765061 8.844678 10.610208 0.000000 C11H9N5S 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 0 234.2161999999999 AuxInfo=1/0/N:16,14,15,12,13,7,17,10,8,11,9,6,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,17.1/rA:26S1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2;s7;s1s2s3;s2s4;s3s4s6;s8;s8;s12;s13;s14s15;s5s6;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8822929 0.2543659 0.2273600 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= 7750 NPrTT= 39723 LenC2= 6933 LenP2D= 22996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.02D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1095.13751467892 -1094.92671053959 0.210804139333 -1095.29099427673 -0.364283737139 -1095.30553261443 -0.014538337708 -1095.35924478431 -0.053712169879 -1095.36700974555 -0.007764961239 -1095.36769580681 -0.000686061258 -1095.36783913404 -0.000143327231 -1095.36785646669 -0.000017332653 -1095.36782401007 0.000032456629 -1095.36782281952 0.000001190549 -1095.36782445288 -0.000001633361 -1095.36782441715 0.000000035733 -1095.36782451642 -0.000000099278 -1095.36782452067 -0.000000004249 -1095.36782452089 -0.000000000223 -1095.36782452095 -0.000000000060 -1095.36782452094 0.000000000015 -1095.36782452 18 1.091154188530e+03 -5.000378487709e+03 1.597255600360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201012. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 5.57D+02 1.50D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 2.42D+02 2.65D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.79D+00 1.48D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 2.57D-03 4.82D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 7.10D-07 1.28D-04. 16 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 7.23D-11 7.19D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 6.49D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.841 8.352 159.732 16.372 8.188 119.279 391.420 21.442 422.519 53.204 28.985 238.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1440.500S 2018-04-12T16:14:11.000+02:00 -88.07186 -14.12409 -14.11220 -14.05963 -14.04859 -14.02546 -10.05389 -10.02839 -10.02258 -9.97530 -9.97495 -9.94301 -9.93077 -9.92791 -9.92680 -9.92649 -9.92612 -7.67375 -5.69745 -5.69072 -5.68379 -1.03573 -0.96439 -0.90200 -0.86146 -0.80696 -0.79831 -0.73143 -0.71993 -0.69639 -0.67255 -0.65001 -0.61913 -0.58202 -0.57171 -0.56461 -0.55439 -0.50535 -0.49459 -0.48524 -0.46794 -0.44299 -0.43145 -0.42948 -0.41230 -0.40939 -0.39578 -0.38679 -0.37399 -0.37330 -0.36267 -0.34311 -0.32793 -0.32108 -0.31026 -0.28802 -0.26730 -0.25935 -0.25053 -0.24798 -0.24449 -0.22658 -0.20801 -0.10952 -0.10691 -0.06496 -0.05968 -0.02687 0.01721 0.03283 0.05011 0.07014 0.07311 0.08004 0.08330 0.08978 0.09617 0.11403 0.11910 0.12803 0.13005 0.13371 0.15174 0.15909 0.17105 0.17475 0.18827 0.19282 0.19547 0.21036 0.21424 0.22540 0.22825 0.24143 0.25041 0.25719 0.26373 0.27282 0.28016 0.29468 0.29735 0.30728 0.30988 0.31995 0.32187 0.33003 0.33495 0.34454 0.34907 0.35384 0.35661 0.36954 0.38146 0.38456 0.39936 0.40170 0.40495 0.42564 0.43210 0.44852 0.45330 0.45859 0.46946 0.47864 0.48670 0.49916 0.50790 0.52675 0.53749 0.55405 0.57705 0.58633 0.59548 0.60217 0.60814 0.61132 0.61603 0.62912 0.63735 0.66198 0.68643 0.69490 0.71421 0.72301 0.74642 0.76178 0.77298 0.80201 0.81756 0.84982 0.86629 0.88703 0.89334 0.92078 0.93786 0.96364 0.98621 0.99411 1.01277 1.04720 1.07836 1.10011 1.12008 1.12617 1.15451 1.18679 1.23827 1.24594 1.28238 1.33096 1.37321 1.39061 1.40116 1.45295 1.47738 5.11531 5.17360 5.17906 7.40752 22.28565 22.36432 22.40309 22.41697 22.46977 22.50851 22.53496 22.59010 22.63365 22.65760 22.75409 31.37922 31.41460 31.45189 31.47433 31.50075 191.65081 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 S N N N N N C C C C C C C C C C C H H H H H H H H H 0.130097 -0.079898 -0.237870 0.080471 0.024566 -0.049213 -0.548966 0.516894 -0.165012 -0.202872 0.027368 -0.435566 -0.354101 -0.214755 -0.222688 -0.233889 -0.283271 0.249283 0.265659 0.268612 0.233125 0.253692 0.232850 0.234465 0.235876 0.275141 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 17 S N N N N N C C C C C C C C C C C 0.130097 -0.079898 -0.237870 0.080471 0.024566 -0.049213 -0.034024 0.516894 -0.165012 0.065740 0.027368 -0.202440 -0.100409 0.018095 0.011777 0.001987 -0.008130 0.00000 -1.97798532e+00 -1.72381686e-01 -5.26620245e-01 2.21840767e+02 8.35245472e+00 1.59732107e+02 1.63716070e+01 8.18825119e+00 1.19278558e+02 -10.0453 -5.4737 -2.3310 -0.0014 0.0016 0.0023 17.1568 31.5858 38.7988 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 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 16.6886 31.5673 38.7879 87.8066 142.7357 200.6097 221.2348 246.4022 260.0214 316.5411 360.4922 403.0072 431.0483 463.9630 516.6777 528.5107 539.2714 589.1973 616.4435 637.4471 650.0172 666.5432 705.3348 730.4853 746.3065 772.3244 814.1210 857.3420 868.5169 892.4210 898.6412 904.5963 924.2898 956.9990 982.1299 990.1687 1002.1748 1003.5577 1026.2910 1083.3930 1106.4288 1128.0296 1148.1593 1175.8643 1189.0150 1190.8836 1209.8425 1218.2489 1222.4903 1297.0185 1328.9422 1344.5825 1358.4140 1371.1726 1382.5199 1390.9946 1444.3701 1465.5320 1484.9435 1509.2377 1547.4143 1595.3090 1614.0441 3005.5664 3070.1769 3116.1157 3127.2671 3138.8384 3151.3563 3168.2589 3174.9264 3255.1947 5.0017 4.8344 6.8720 8.0359 8.6612 5.0978 7.2282 4.5721 7.9471 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