Gaussian 09 GINC-KIMIK2080 CBGUSER 000266856 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.25119999999976 0 1 AuxInfo=1/0/N:23,22,20,21,14,15,17,18,12,13,10,7,8,16,11,9,19,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:42SO1O1OO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s9;s9;s11;s11;;s12s16;s13s16;s4s5s10;s14;s15;s20s21;s16;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s17;s18;s20;s21;s22;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17420.inp" -scrdir="/scratch/" chk=000266856.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 000266856 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 20 20 21 21 22 23 23 23 2 3 6 9 19 42 19 7 8 10 24 25 11 26 27 12 13 19 28 29 14 15 17 30 18 31 20 32 21 33 17 18 23 34 35 22 36 22 37 38 39 40 41 1.4534 1.4543 1.7291 1.7205 1.3781 0.9937 1.2108 1.4777 1.4855 1.54 1.1186 1.1151 1.5121 1.1213 1.1156 1.4011 1.399 1.4882 1.1295 1.1137 1.4022 1.4025 1.393 1.0969 1.3954 1.0955 1.3971 1.0963 1.3979 1.0881 1.4076 1.4052 1.4913 1.0889 1.0884 1.3989 1.0893 1.3985 1.0886 1.0882 1.1008 1.1012 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 6 19 1 1 7 6 6 6 10 10 24 6 6 6 11 11 26 1 1 12 7 7 7 19 19 28 8 8 14 9 9 17 9 9 18 11 11 20 11 11 21 17 17 18 12 12 16 13 13 16 4 4 5 14 14 22 15 15 22 20 20 21 16 16 16 39 39 40 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 6 9 6 9 9 42 7 8 8 10 24 25 24 25 25 11 26 27 26 27 27 12 13 13 19 28 29 28 29 29 14 15 15 17 30 30 18 31 31 20 32 32 21 33 33 18 23 23 16 34 34 16 35 35 5 10 10 22 36 36 22 37 37 21 38 38 39 40 41 40 41 41 119.1889 105.7588 110.335 108.7299 108.8342 102.684 112.6838 117.9031 117.3718 116.491 115.102 107.9127 108.965 109.3805 109.2893 105.7781 115.2848 107.7247 107.9027 109.4025 110.4417 105.6125 119.9887 120.1755 119.8333 110.9428 110.895 111.6449 108.8572 111.3233 102.8833 120.0763 120.175 119.7365 120.2141 120.009 119.7747 120.2494 120.1108 119.6378 120.0227 119.9554 120.0217 120.0413 120.2355 119.7231 119.5293 119.7594 120.7108 120.1036 119.9312 119.9651 120.0672 119.8069 120.1256 119.2628 110.3224 130.4139 120.1907 119.7499 120.0594 120.1368 119.8874 119.9758 119.8677 120.0612 120.071 111.4908 111.1798 113.1369 106.8475 106.9291 106.9081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2 2 3 3 9 9 2 2 3 3 6 6 42 42 1 1 1 8 8 8 1 1 1 7 7 7 6 6 6 24 24 24 25 25 25 6 6 26 26 27 27 1 1 13 13 1 1 12 12 7 7 28 28 29 29 8 8 15 15 8 8 14 14 9 9 30 30 9 9 31 31 11 11 32 32 11 11 33 33 18 18 23 23 17 17 23 23 17 17 17 18 18 18 14 14 36 36 15 15 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 6 6 6 6 6 6 9 9 9 9 9 9 19 19 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 17 17 17 17 18 18 18 18 23 23 23 23 23 23 22 22 22 22 22 22 22 22 7 8 7 8 7 8 12 13 12 13 12 13 5 10 10 24 25 10 24 25 11 26 27 11 26 27 19 28 29 19 28 29 19 28 29 14 15 14 15 14 15 17 30 17 30 18 31 18 31 4 5 4 5 4 5 20 32 20 32 21 33 21 33 16 34 16 34 16 35 16 35 22 36 22 36 22 37 22 37 12 34 12 34 13 35 13 35 39 40 41 39 40 41 21 38 21 38 20 38 20 38 164.7132 17.3051 35.6074 -111.8007 -79.5889 133.003 -150.1521 29.2618 -17.625 161.7889 97.4959 -83.0902 -1.7193 177.9621 -64.3971 58.0519 172.4607 83.2955 -154.2555 -39.8467 78.7679 -43.6906 -157.2793 -69.1001 168.4415 54.8527 169.8643 48.7637 -65.3322 48.2064 -72.8942 173.0099 -67.1663 171.7331 57.6373 -79.7563 101.5155 41.8007 -136.9275 157.636 -21.0923 -179.9487 0.6042 0.6353 -178.8117 179.9923 -0.5292 -0.5928 178.8857 156.625 -23.74 -81.0813 98.5537 31.64 -148.725 -179.4978 0.387 -0.7639 179.1209 179.3718 -0.5143 0.6392 -179.2469 -0.2345 179.8866 179.2139 -0.6651 0.1497 179.9684 -179.3313 0.4874 0.3711 -179.5942 -179.5137 0.5211 -0.1209 179.8762 179.7658 -0.2371 -0.2086 179.6703 -179.9471 -0.0682 0.251 -179.5671 179.987 0.1689 -55.8991 63.2183 -176.4668 124.3655 -116.5171 3.7979 0.1495 -179.9139 -179.8854 0.0512 -0.2746 179.7888 179.7284 -0.2082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 252 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 42 42 42 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= 16290 NPrTT= 82349 LenC2= 13960 LenP2D= 43228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.02D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00467 0.00519 0.00649 0.00805 0.00884 0.00987 0.01151 0.01452 0.01548 0.01554 0.01841 0.01984 0.02024 0.02070 0.02074 0.02086 0.02096 0.02102 0.02106 0.02107 0.02110 0.02113 0.02114 0.02117 0.02128 0.02136 0.02155 0.03849 0.04236 0.04645 0.05264 0.05303 0.05453 0.06317 0.07184 0.07299 0.09176 0.09991 0.10202 0.10708 0.11123 0.12802 0.12973 0.13240 0.13683 0.14182 0.15738 0.15972 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16007 0.16058 0.16297 0.17181 0.19929 0.21792 0.21996 0.21999 0.22011 0.22045 0.23248 0.23337 0.23882 0.24521 0.24991 0.24994 0.25187 0.25752 0.26056 0.26632 0.27591 0.29116 0.29797 0.30803 0.31485 0.31650 0.31894 0.32104 0.32502 0.32577 0.33426 0.33571 0.33680 0.33928 0.34025 0.34121 0.34175 0.34269 0.34912 0.34948 0.34991 0.35001 0.35030 0.35350 0.35855 0.41156 0.41635 0.41701 0.41817 0.41940 0.44977 0.45137 0.45398 0.45704 0.45800 0.45910 0.46344 0.46809 0.48661 0.49061 0.51009 0.93930 0.98400 RFO step: Lambda=-1.67785714D-07. 1 2 3 0.00127182 0.00000138 0.00000000 0.00000120 0.00000046 0.00000046 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.08416 3.09755 3.54005 3.55532 2.64904 1.88293 2.36957 2.79606 2.81760 2.93825 2.08979 2.09341 2.88435 2.09036 2.09381 2.65350 2.65117 2.85731 2.09513 2.08060 2.68149 2.67869 2.66721 2.06881 2.66960 2.06814 2.66789 2.07246 2.67242 2.07488 2.68499 2.68392 2.86786 2.07131 2.07067 2.67477 2.07042 2.67178 2.07087 2.07068 2.08914 2.09033 2.08401 2.09858 1.82892 1.90613 1.97055 1.86484 1.76640 1.90284 1.97460 1.98163 2.12144 2.06250 1.88623 1.84057 1.89407 1.92010 1.84881 2.06690 1.84177 1.82578 1.92058 1.92205 1.87606 2.06073 2.06533 2.15647 1.92994 1.90555 1.97124 1.87802 1.91089 1.86482 2.10168 2.10497 2.07644 2.05336 2.10238 2.12724 2.05284 2.10718 2.12302 2.10180 2.08619 2.09517 2.10691 2.08671 2.08955 2.07220 2.10060 2.11033 2.11560 2.08061 2.08697 2.11581 2.08125 2.08612 2.12168 1.94577 2.21559 2.09881 2.08986 2.09450 2.09301 2.09404 2.09613 2.08926 2.09723 2.09669 1.94093 1.93786 1.94934 1.86820 1.88356 1.88060 2.97038 0.46090 0.65591 -1.85357 -1.33127 2.44244 -2.56383 0.54054 -0.26852 2.83584 1.79672 -1.38210 -0.03236 3.09246 -1.24353 0.91424 2.88541 1.20922 -2.91619 -0.94502 1.49452 -0.66440 -2.64101 -0.95573 -3.11465 1.19193 2.89695 0.83392 -1.23804 0.74310 -1.31994 2.89128 -1.27228 2.94787 0.87591 -1.30056 1.85637 0.81876 -2.30749 2.88384 -0.24242 3.11734 -0.00313 0.01508 -3.10539 -3.11371 0.00972 -0.01154 3.11189 2.80397 -0.35549 -1.39945 1.72427 0.62114 -2.53833 3.13994 -0.01026 -0.01674 3.11625 3.14082 0.00268 0.01434 -3.12380 -0.00726 3.13686 3.11289 -0.02617 0.00008 3.13901 -3.12317 0.01575 0.00681 -3.13904 -3.12614 0.01120 -0.00195 3.14074 3.13619 -0.00431 -0.00329 3.13576 -3.13347 0.00559 0.00700 -3.13191 3.13711 -0.00180 -0.97371 1.10453 -3.07912 2.17955 -2.02539 0.07414 0.00580 -3.14145 -3.13154 0.00440 -0.00821 3.13904 3.13229 -0.00365 -0.00005 -0.00007 -0.00001 0.00013 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00005 0.00000 0.00005 0.00000 0.00003 0.00000 0.00004 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00007 0.00000 -0.00004 -0.00004 -0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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-0.00004 0.00000 -0.00001 0.00004 -0.00122 -0.00137 -0.00147 -0.00162 -0.00139 -0.00154 0.00021 0.00011 0.00008 -0.00002 -0.00020 -0.00009 -0.00007 0.00004 0.00000 0.00004 0.00004 0.00007 0.00003 0.00006 -0.00001 0.00001 -0.00005 -0.00005 0.00005 0.00005 0.00005 0.00009 -0.00007 -0.00003 0.00003 -0.00001 0.00007 0.00003 -0.00004 -0.00007 -0.00009 -0.00011 0.00027 0.00027 0.00026 0.00031 0.00031 0.00030 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00007 -0.00006 -0.00011 -0.00016 0.00006 0.00106 -0.00013 -0.00006 -0.00003 -0.00030 -0.00026 0.00018 0.00000 -0.00002 0.00014 -0.00006 0.00001 -0.00008 -0.00006 -0.00020 -0.00005 -0.00002 0.00006 -0.00001 0.00015 -0.00002 0.00014 -0.00001 0.00006 0.00000 0.00008 0.00002 0.00003 0.00003 0.00008 0.00000 0.00000 0.00007 0.00002 0.00003 0.00004 0.00003 0.00004 0.00004 0.00005 -0.00007 0.00020 -0.00006 -0.00012 0.00000 0.00007 -0.00005 -0.00028 0.00010 0.00015 0.00034 0.00017 -0.00007 -0.00022 -0.00016 -0.00008 0.00003 0.00012 -0.00001 0.00009 0.00003 -0.00029 -0.00019 -0.00011 0.00030 -0.00013 -0.00025 0.00017 0.00000 0.00020 0.00001 -0.00010 0.00008 0.00003 -0.00019 0.00014 0.00005 -0.00016 0.00010 0.00006 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00005 -0.00006 0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00005 -0.00004 0.00014 0.00001 -0.00015 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00007 0.00008 0.00006 -0.00005 -0.00008 -0.00009 0.00024 0.00023 0.00025 0.00024 0.00026 0.00025 -0.00025 -0.00029 -0.00038 -0.00043 -0.00048 -0.00053 -0.00020 -0.00033 -0.00003 0.00007 0.00002 -0.00006 0.00004 -0.00001 0.00014 -0.00010 0.00019 0.00031 0.00007 0.00035 -0.00168 -0.00145 -0.00139 -0.00198 -0.00174 -0.00169 -0.00167 -0.00143 -0.00138 -0.00038 -0.00053 -0.00012 -0.00027 -0.00040 -0.00056 -0.00004 -0.00005 0.00001 0.00000 0.00006 0.00005 0.00000 0.00000 -0.00195 -0.00209 -0.00233 -0.00247 -0.00222 -0.00236 -0.00013 -0.00015 0.00002 0.00000 0.00009 0.00023 -0.00006 0.00009 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00004 0.00009 0.00014 -0.00005 -0.00001 0.00003 -0.00001 0.00008 0.00004 -0.00002 0.00000 -0.00007 -0.00005 0.00035 0.00039 0.00037 0.00040 0.00044 0.00042 0.00005 0.00008 0.00002 0.00004 -0.00009 -0.00011 -0.00013 -0.00016 3.08405 3.09739 3.54011 3.55638 2.64891 1.88287 2.36954 2.79576 2.81734 2.93844 2.08979 2.09338 2.88450 2.09030 2.09382 2.65341 2.65111 2.85712 2.09507 2.08057 2.68154 2.67868 2.66736 2.06879 2.66974 2.06814 2.66796 2.07245 2.67250 2.07490 2.68503 2.68395 2.86794 2.07132 2.07067 2.67484 2.07044 2.67181 2.07091 2.07071 2.08918 2.09037 2.08406 2.09851 1.82912 1.90607 1.97043 1.86483 1.76647 1.90279 1.97432 1.98173 2.12159 2.06284 1.88640 1.84050 1.89385 1.91993 1.84873 2.06693 1.84189 1.82577 1.92068 1.92207 1.87577 2.06054 2.06523 2.15677 1.92982 1.90530 1.97141 1.87802 1.91109 1.86483 2.10157 2.10504 2.07647 2.05317 2.10253 2.12729 2.05268 2.10728 2.12308 2.10180 2.08618 2.09517 2.10689 2.08672 2.08958 2.07225 2.10054 2.11034 2.11561 2.08064 2.08693 2.11579 2.08130 2.08609 2.12183 1.94578 2.21544 2.09878 2.08989 2.09450 2.09303 2.09404 2.09611 2.08926 2.09724 2.09667 1.94100 1.93794 1.94940 1.86815 1.88347 1.88051 2.97061 0.46113 0.65616 -1.85333 -1.33101 2.44269 -2.56408 0.54024 -0.26890 2.83542 1.79624 -1.38263 -0.03256 3.09214 -1.24356 0.91431 2.88543 1.20916 -2.91615 -0.94504 1.49466 -0.66450 -2.64082 -0.95542 -3.11458 1.19228 2.89527 0.83247 -1.23943 0.74112 -1.32168 2.88959 -1.27394 2.94644 0.87453 -1.30094 1.85584 0.81864 -2.30777 2.88343 -0.24298 3.11730 -0.00318 0.01509 -3.10539 -3.11365 0.00977 -0.01154 3.11189 2.80202 -0.35758 -1.40178 1.72181 0.61892 -2.54068 3.13981 -0.01041 -0.01672 3.11625 3.14091 0.00291 0.01428 -3.12371 -0.00728 3.13687 3.11288 -0.02615 0.00009 3.13899 -3.12316 0.01574 0.00679 -3.13902 -3.12614 0.01124 -0.00185 3.14088 3.13614 -0.00432 -0.00326 3.13576 -3.13339 0.00563 0.00698 -3.13192 3.13704 -0.00185 -0.97336 1.10492 -3.07875 2.17995 -2.02495 0.07456 0.00585 -3.14138 -3.13152 0.00444 -0.00829 3.13893 3.13216 -0.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000019 0.008319 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.892066e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 20 20 21 21 22 23 23 23 2 3 6 9 19 42 19 7 8 10 24 25 11 26 27 12 13 19 28 29 14 15 17 30 18 31 20 32 21 33 17 18 23 34 35 22 36 22 37 38 39 40 41 1.6321 1.6392 1.8733 1.8814 1.4018 0.9964 1.2539 1.4796 1.491 1.5549 1.1059 1.1078 1.5263 1.1062 1.108 1.4042 1.4029 1.512 1.1087 1.101 1.419 1.4175 1.4114 1.0948 1.4127 1.0944 1.4118 1.0967 1.4142 1.098 1.4208 1.4203 1.5176 1.0961 1.0958 1.4154 1.0956 1.4138 1.0959 1.0958 1.1055 1.1062 1.1028 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 6 19 1 1 7 6 6 6 10 10 24 6 6 6 11 11 26 1 1 12 7 7 7 19 19 28 8 8 14 9 9 17 9 9 18 11 11 20 11 11 21 17 17 18 12 12 16 13 13 16 4 4 5 14 14 22 15 15 22 20 20 21 16 16 16 39 39 40 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 6 9 6 9 9 42 7 8 8 10 24 25 24 25 25 11 26 27 26 27 27 12 13 13 19 28 29 28 29 29 14 15 15 17 30 30 18 31 31 20 32 32 21 33 33 18 23 23 16 34 34 16 35 35 5 10 10 22 36 36 22 37 37 21 38 38 39 40 41 40 41 41 120.2395 104.7892 109.2133 112.904 106.8472 101.2071 109.0249 113.1362 113.5389 121.5497 118.1726 108.073 105.4571 108.5225 110.0135 105.9292 118.4248 105.5257 104.6097 110.0414 110.1252 107.4903 118.0713 118.3349 123.5567 110.5775 109.1801 112.9438 107.6026 109.4858 106.8463 120.4171 120.6057 118.9715 117.6488 120.4578 121.8819 117.6191 120.7325 121.6399 120.424 119.53 120.0442 120.7173 119.5599 119.7225 118.7283 120.3555 120.9128 121.2147 119.2104 119.5747 121.2269 119.2469 119.526 121.5635 111.4846 126.944 120.2532 119.7402 120.0062 119.9209 119.9799 120.0992 119.7057 120.1622 120.1313 111.2074 111.0311 111.689 107.0399 107.9199 107.7507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2 2 3 3 9 9 2 2 3 3 6 6 42 42 1 1 1 8 8 8 1 1 1 7 7 7 6 6 6 24 24 24 25 25 25 6 6 26 26 27 27 1 1 13 13 1 1 12 12 7 7 28 28 29 29 8 8 15 15 8 8 14 14 9 9 30 30 9 9 31 31 11 11 32 32 11 11 33 33 18 18 23 23 17 17 23 23 17 17 17 18 18 18 14 14 36 36 15 15 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 6 6 6 6 6 6 9 9 9 9 9 9 19 19 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 17 17 17 17 18 18 18 18 23 23 23 23 23 23 22 22 22 22 22 22 22 7 8 7 8 7 8 12 13 12 13 12 13 5 10 10 24 25 10 24 25 11 26 27 11 26 27 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-116.0463 4.248 0.3321 -179.9919 -179.4239 0.2522 -0.4701 179.8537 179.4672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.25119999999976 AuxInfo=1/0/N:23,22,20,21,14,15,17,18,12,13,10,7,8,16,11,9,19,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:42SO1O1OO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s9;s9;s11;s11;;s12s16;s13s16;s4s5s10;s14;s15;s20s21;s16;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s17;s18;s20;s21;s22;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453428 0.000000 1.454324 2.507833 0.000000 5.587168 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7.307237 7.949036 8.223098 4.749060 4.358173 5.003546 3.613428 4.427466 5.736747 6.445944 4.345807 0.000000 3.047084 2.735631 3.190140 6.000683 6.416005 3.275657 4.177773 2.756192 4.917873 4.045780 2.179513 5.796569 5.630788 1.096697 3.437494 7.709943 7.158665 7.027526 5.500729 2.178592 3.923957 3.444929 9.225516 4.937615 4.856510 2.646849 3.805742 3.534295 3.871679 5.611108 5.312302 0.000000 5.333707 5.649964 5.905988 5.330537 5.814784 3.723702 3.796160 2.759674 6.623249 3.896403 2.179565 7.428738 7.088738 3.439192 1.097979 8.971969 8.571277 8.284865 4.962496 3.918622 2.178344 3.441436 10.342367 4.868011 3.347759 3.627571 2.398254 4.553699 3.107255 7.361078 6.747373 4.345190 0.000000 4.996668 6.168217 5.030238 7.433932 5.513156 5.800020 5.587818 7.244557 3.404648 6.276006 8.241986 2.168759 3.931942 8.470180 9.224161 2.181170 1.096092 3.439140 6.228442 9.601385 10.277555 10.448422 2.751932 4.568075 6.252265 7.382437 7.653787 6.050251 7.357218 2.524828 5.026007 7.943043 9.314128 0.000000 5.000584 5.169451 6.198510 9.533800 7.762662 5.517343 6.176664 6.414846 3.404127 7.519204 7.849641 3.930961 2.170014 8.319700 8.920567 2.179849 3.438573 1.095751 8.158591 9.711820 10.235209 10.591290 2.762005 5.590032 6.514173 6.058395 6.535372 7.490069 8.310689 5.025123 2.522318 7.732143 8.843240 4.346268 0.000000 5.363610 5.203806 4.964417 6.288976 7.500723 5.387166 5.861209 4.729793 7.237249 5.131424 3.446689 7.904987 8.083347 2.174430 3.916273 10.029215 9.310807 9.461893 6.348385 1.095618 3.440216 2.180565 11.543746 6.725563 6.421610 4.867974 5.583877 4.619096 4.563351 7.479761 7.813122 2.504394 5.014212 9.961356 10.211513 0.000000 6.929844 7.181697 7.033266 5.666032 7.004822 5.677237 5.604361 4.735943 8.495513 5.025485 3.451575 9.177314 9.164130 3.923201 2.179366 11.035723 10.443998 10.435257 5.900102 3.441323 1.095859 2.180339 12.461164 6.683577 5.380119 5.466014 4.740871 5.449584 3.947267 8.877427 8.855563 5.019767 2.506167 11.094238 11.081201 4.348218 0.000000 6.944238 7.016066 6.659172 6.131422 7.762007 6.313318 6.434359 5.465575 8.745459 5.550825 3.939242 9.375524 9.571763 3.444319 3.442205 11.485073 10.757618 10.928921 6.527073 2.182355 2.180600 1.095758 12.981290 7.446846 6.632763 5.935620 5.939066 5.474446 4.598555 8.926705 9.289400 4.349799 4.347347 11.372584 11.660237 2.513904 2.513471 0.000000 6.683743 7.563753 7.243840 9.439083 7.266592 7.130472 7.057967 8.441979 4.828583 8.131483 9.719009 4.191148 4.528004 10.208959 10.628203 2.176958 2.844419 3.315245 8.121383 11.481816 11.860513 12.252571 1.105525 6.059014 7.393327 8.478139 8.558558 8.158223 9.142129 4.962671 5.453778 9.724250 10.490126 2.759503 3.573908 11.976050 12.613124 13.261125 0.000000 6.664619 7.326593 7.138729 10.128482 8.135399 7.538915 7.699027 8.808410 4.822535 8.687729 10.045456 4.218828 4.486630 10.319086 11.121980 2.175223 2.891665 3.263052 8.842119 11.585114 12.310224 12.522532 1.106156 6.761722 8.225807 8.667798 9.101355 8.496604 9.707503 4.997885 5.389998 9.667893 11.136990 2.850754 3.489909 11.939447 13.164336 13.514234 1.778333 0.000000 6.689412 7.197917 7.528759 10.390421 8.336074 7.246762 7.524418 8.379533 4.837496 8.749819 9.762370 4.647227 4.073413 10.227472 10.770079 2.180909 3.470980 2.663161 9.023734 11.574522 12.060825 12.429236 1.102812 6.672028 7.857306 8.195859 8.485522 8.729574 9.686602 5.624140 4.775295 9.652608 10.649102 3.822493 2.407751 12.049457 12.867464 13.475226 1.785675 1.784265 0.000000 6.481961 7.921322 5.692627 0.996405 2.386548 5.803924 4.465895 6.548928 7.092014 3.273308 6.215373 6.670427 8.289005 6.532624 6.084934 8.729610 7.585646 9.028712 1.966859 6.699998 6.268442 6.571111 9.837578 4.540774 4.668515 7.527231 6.823709 3.663005 3.474231 5.886344 8.785625 6.964452 6.195087 7.585178 10.009662 7.232072 6.507341 7.015085 9.567993 10.333255 10.661630 0.000000 0.3897897 0.1408029 0.1162458 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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 82349 LenC2= 13807 LenP2D= 42469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.20D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 259 260 261 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1410.60307460146 -1410.55263596760 0.050438633861 -1411.05892088623 -0.506284918629 -1411.12427073243 -0.065349846201 -1411.29739726611 -0.173126533684 -1411.30542152936 -0.008024263244 -1411.30830273604 -0.002881206682 -1411.30886747576 -0.000564739719 -1411.30888273543 -0.000015259670 -1411.30888665553 -0.000003920099 -1411.30872927790 0.000157377629 -1411.30873436765 -0.000005089751 -1411.30873254323 0.000001824419 -1411.30873459122 -0.000002047989 -1411.30873465924 -0.000000068022 -1411.30873466083 -0.000000001591 -1411.30873466105 -0.000000000217 -1411.30873466102 0.000000000028 -1411.30873466107 -0.000000000051 -1411.30873466 19 1.407390806803e+03 -7.582257777495e+03 2.627378769901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.67010622e-01 1.87935442e-01 -1.09812262e+00 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027350540 0.031363689 -0.105632384 -0.022518956 -0.171298674 0.034475834 -0.041977853 0.120500914 0.123920928 -0.028431195 0.003736591 0.013768277 0.055434254 0.027479752 -0.033841036 -0.026721752 0.005412121 -0.043947310 0.015609006 0.004905998 0.000159119 0.008473009 -0.017593931 -0.004812406 0.060157713 0.010330045 -0.014346706 -0.006970188 -0.011424711 0.015060889 0.006398226 -0.003260401 -0.008239682 -0.011904011 0.013067963 0.007637802 -0.008959223 -0.015438876 -0.003470644 0.006993714 -0.006375850 0.008187248 -0.000978482 0.000877436 -0.003705798 0.005423447 0.001380430 -0.002002038 0.002003034 -0.000423863 -0.000689548 -0.000024411 -0.000704579 0.000225902 -0.038819952 -0.017806414 0.022189613 -0.000794199 -0.003458069 0.009302519 -0.008808615 0.005231718 -0.005176949 -0.009197328 0.000984976 0.004948509 0.013521047 0.002103179 -0.003583165 -0.006531771 -0.000877150 0.000140612 0.003716842 -0.004520154 0.005159671 -0.002251712 0.009258905 0.000136596 0.003052100 0.003445414 0.005574429 0.000446175 0.003200905 -0.013620057 0.005939650 0.006727431 -0.003210319 -0.000806606 -0.001611757 0.000390125 -0.001387452 -0.000026012 0.000848051 -0.000040256 0.000750119 -0.001128426 0.001261861 0.001793096 -0.006119290 0.001826981 0.003814229 0.000764523 0.002491042 -0.002953586 -0.001926396 -0.000665109 -0.001826147 0.003945113 -0.004051616 0.002229786 -0.002169995 -0.004715144 0.000352374 0.002280424 0.000273199 0.003339383 -0.001347339 0.002048673 0.001302405 0.002795097 -0.000249500 -0.003441337 -0.001306233 0.004384819 -0.000547347 -0.001635561 0.171298674 0.027296926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1411.38652729772 -1411.38654151133 -0.000014213620 -1411.38653642374 0.000005087592 -1411.38654197944 -0.000005555695 -1411.38654214622 -0.000000166778 -1411.38654215891 -0.000000012692 -1411.38654216132 -0.000000002411 -1411.38654216133 -0.000000000011 -1411.38654216137 -0.000000000038 -1411.38654216135 0.000000000017 -1411.38654216 10 1.405361128180e+03 -7.456722445041e+03 2.566216346075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.299672 -18.810755 -18.768294 -18.767324 -18.764360 -14.040696 -10.039753 -9.961496 -9.947142 -9.942446 -9.941742 -9.937614 -9.936107 -9.929443 -9.928264 -9.916380 -9.910968 -9.910027 -9.909676 -9.908790 -9.908671 -9.907104 -9.903185 -7.890553 -5.910363 -5.908931 -5.907604 -1.017062 -0.974103 -0.936349 -0.878953 -0.848175 -0.809818 -0.778223 -0.735502 -0.720100 -0.703141 -0.696079 -0.675965 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0.51463 0.24164 0.51549 0.25418 0.51591 0.25754 0.51568 0.25500 0.50686 0.25588 0.50625 0.25397 0.51077 0.26090 0.47342 0.15100 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.916037 -0.536670 -0.528981 -0.409599 -0.251242 -0.312349 -0.398345 -0.601611 -0.003341 -0.470610 0.495557 -0.263051 -0.233857 -0.347316 -0.423734 0.452910 -0.336592 -0.394732 0.190548 -0.231832 -0.225400 -0.233945 -0.799414 0.270523 0.245239 0.283872 0.242393 0.307323 0.279828 0.291803 0.275727 0.265121 0.230488 0.244371 0.243728 0.230329 0.226552 0.229312 0.237259 0.239789 0.228328 0.375585 0.00000 7.02433552e-01 5.79803276e-01 -1.35530038e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7854 1.4737 -3.4448 4.1505 -107.9922 -146.1817 -144.5405 -3.0250 -2.9845 7.9503 24.9126 -13.2769 -11.6357 -3.0250 -2.9845 7.9503 84.0096 141.9972 11.0477 -14.7337 40.7363 -14.1465 -33.7292 16.7253 8.9963 27.3118 -7718.8565 -2360.4692 -894.9101 -100.2973 -14.4067 -390.8540 218.1314 179.7987 105.6322 -1919.8114 -1572.8233 -592.8528 49.1102 38.8623 -24.6043 0 -1411.3865422 5.776E-9 3.042E-5 18.5219103,-9.87104,-8.6508703,-2.2490283,-2.2189196,5.910855 C01 [X(C17H19N1O4S1)] 0.7024336 0.5798033 -1.3553004 @ -0.000153981 -0.000008454 0.000064523 0.000024385 0.000045844 0.000004832 0.000011527 -0.000039668 -0.000052566 0.000002194 -0.000014041 -0.000016204 -0.000003851 -0.000051150 0.000031388 -0.000012559 -0.000019610 -0.000055503 0.000030606 -0.000040307 0.000053726 0.000034493 0.000012078 0.000044702 0.000165905 0.000012328 -0.000044995 -0.000042586 0.000044128 0.000008732 -0.000034245 -0.000002548 -0.000017604 -0.000071056 0.000013943 0.000030631 -0.000057615 -0.000027991 0.000008455 0.000028181 -0.000010306 0.000022484 0.000022515 0.000002198 -0.000006716 0.000004671 -0.000012874 -0.000014873 0.000020536 0.000010376 -0.000010369 0.000023971 -0.000001936 -0.000005806 -0.000000436 0.000066059 -0.000030463 -0.000002129 -0.000006373 0.000024384 -0.000021281 0.000005942 0.000005113 -0.000017373 0.000005167 0.000003420 -0.000013177 0.000003824 0.000006314 -0.000016466 0.000018483 -0.000007451 0.000006546 -0.000020197 0.000017480 -0.000010698 0.000021302 -0.000032329 0.000018166 -0.000001272 0.000006428 0.000022325 -0.000003719 -0.000032958 0.000006019 0.000020055 0.000022436 0.000001512 -0.000003258 -0.000005474 -0.000000658 -0.000002193 -0.000000620 -0.000000039 0.000002391 -0.000002712 0.000001019 0.000000831 -0.000009874 0.000007732 0.000000741 -0.000003182 0.000004516 -0.000000300 -0.000004880 -0.000001593 0.000001711 0.000014446 -0.000013007 0.000001058 -0.000005939 -0.000011501 0.000007663 0.000008605 0.000010405 0.000010121 -0.000009977 0.000018350 -0.000000933 0.000001669 0.000011934 -0.000008828 -0.000013966 0.000006742 -0.000030284 0.000004693 314.25119999999976 AuxInfo=1/0/N:23,22,20,21,14,15,17,18,12,13,10,7,8,16,11,9,19,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:42SO1O1OO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s9;s9;s11;s11;;s12s16;s13s16;s4s5s10;s14;s15;s20s21;s16;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s17;s18;s20;s21;s22;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000266856 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H19NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.25119999999976 0 1 AuxInfo=1/0/N:23,22,20,21,14,15,17,18,12,13,10,7,8,16,11,9,19,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:42SO1O1OO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s9;s9;s11;s11;;s12s16;s13s16;s4s5s10;s14;s15;s20s21;s16;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s17;s18;s20;s21;s22;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5426.inp" -scrdir="/scratch/" chk=000266856-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 000266856 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000048 0.086558 0.026559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.285340e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2073.7584653457 276 640 276 88 88 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.25119999999976 AuxInfo=1/0/N:23,22,20,21,14,15,17,18,12,13,10,7,8,16,11,9,19,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:42SO1O1OO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s9;s9;s11;s11;;s12s16;s13s16;s4s5s10;s14;s15;s20s21;s16;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s17;s18;s20;s21;s22;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632068 0.000000 1.639153 2.836375 0.000000 5.716173 7.083227 4.974081 0.000000 4.993414 6.558899 4.587645 2.318958 0.000000 1.873313 2.780974 2.930230 4.996181 4.304127 0.000000 2.806549 4.100847 3.230974 3.744112 2.880338 1.479612 0.000000 2.821950 2.969877 3.866763 5.647412 5.414745 1.491008 2.592490 0.000000 1.881394 2.867795 2.830904 6.516314 5.133839 2.901541 3.466998 4.143696 0.000000 3.468330 4.776198 3.165850 2.409126 2.477419 2.603685 1.554856 3.350249 4.471960 0.000000 3.632550 3.754490 4.141112 5.240599 5.651115 2.592174 3.223196 1.526333 5.265201 3.267535 0.000000 2.828010 4.073218 3.058050 6.258842 4.664263 3.791850 3.856094 5.193698 1.404171 4.613034 6.162427 0.000000 2.830795 3.185860 4.100635 7.706542 6.220799 3.539249 4.332366 4.526362 1.402937 5.567404 5.860154 2.473413 0.000000 3.660869 3.579920 3.792080 5.540796 6.199305 3.330017 4.015788 2.556617 5.504862 3.729958 1.418981 6.344490 6.227968 0.000000 4.917903 5.153034 5.318728 5.144642 5.859535 3.585736 3.798750 2.557749 6.433014 3.642356 1.417502 7.239790 7.015727 2.443637 0.000000 4.680587 5.431875 5.381310 8.400410 6.482209 5.392394 5.625385 6.652926 2.799537 6.729508 7.919885 2.467689 2.468446 8.286597 8.973640 0.000000 4.139888 5.212525 4.454112 7.301217 5.440449 4.964556 4.964097 6.360610 2.408984 5.826038 7.447365 1.411425 2.835853 7.710955 8.484171 1.420838 0.000000 4.142504 4.561167 5.217163 8.563402 6.810324 4.779071 5.341074 5.837275 2.408638 6.601307 7.204333 2.835230 1.412693 7.617917 8.298656 1.420270 2.444556 0.000000 4.639588 6.102404 4.121659 1.401811 1.253920 3.878561 2.521194 4.769223 5.240280 1.512026 4.719161 5.003490 6.386398 5.178143 4.866097 7.057053 6.020037 7.200367 0.000000 4.940796 4.885889 4.751554 5.723640 6.856123 4.628127 5.068148 3.855915 6.799337 4.423835 2.456742 7.522606 7.600806 1.411789 2.820672 9.586878 8.916170 8.982871 5.703709 0.000000 5.937565 6.137087 6.045777 5.345547 6.555122 4.820181 4.902886 3.860952 7.575187 4.355617 2.461129 8.296633 8.262961 2.827360 1.414185 10.191105 9.597537 9.571227 5.426836 2.446579 0.000000 5.947692 6.028541 5.803645 5.628820 7.020061 5.247006 5.447046 4.369821 7.734271 4.702162 2.843489 8.421377 8.519450 2.451557 2.448169 10.467455 9.791446 9.876843 5.818274 1.415425 1.413845 0.000000 6.198066 6.899392 6.843698 9.609128 7.553319 6.844982 6.989548 8.095643 4.317123 8.096094 9.395890 3.854270 3.859881 9.799393 10.408713 1.517605 2.549766 2.556345 8.273813 11.100686 11.646501 11.962615 0.000000 2.899838 4.379830 3.250521 3.999542 2.504548 2.104145 1.105869 3.478291 2.955753 2.175543 4.264870 3.040560 3.887875 4.941215 4.904332 4.759592 4.019121 4.688476 2.619003 6.017722 5.992307 6.479901 6.063083 0.000000 3.737749 4.850438 4.325835 4.010262 3.135693 2.071262 1.107784 2.773678 4.247485 2.196302 3.436888 4.684047 4.877212 4.515319 3.666093 6.140411 5.631273 5.794487 2.880774 5.510541 4.843497 5.651050 7.412975 1.767078 0.000000 2.762394 2.303945 4.025601 6.621471 6.311131 2.080785 3.460176 1.106172 4.063748 4.273027 2.170375 5.291804 4.224888 2.779289 3.342703 6.559139 6.417021 5.582377 5.714472 4.138771 4.540168 4.860422 7.999103 4.179440 3.742202 0.000000 3.697772 3.867447 4.826616 5.975344 5.615804 2.069820 2.866135 1.107997 4.693916 3.815547 2.172815 5.734189 4.878632 3.455065 2.649433 6.928319 6.765654 6.069214 5.076237 4.620294 4.056673 4.863659 8.287924 3.729065 2.606203 1.785494 0.000000 3.025061 4.328582 2.286912 2.814461 3.034782 2.795422 2.186202 3.579919 4.209119 1.108692 3.404503 4.299351 5.435870 3.442561 4.063220 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4.917873 4.045779 2.179513 5.796569 5.630788 1.096697 3.437494 7.709943 7.158665 7.027526 5.500729 2.178592 3.923957 3.444928 9.225516 4.937615 4.856510 2.646849 3.805742 3.534295 3.871679 5.611108 5.312302 0.000000 5.333707 5.649963 5.905987 5.330537 5.814783 3.723702 3.796160 2.759673 6.623248 3.896402 2.179565 7.428738 7.088738 3.439192 1.097979 8.971969 8.571277 8.284865 4.962495 3.918622 2.178343 3.441436 10.342366 4.868010 3.347759 3.627571 2.398254 4.553698 3.107254 7.361077 6.747373 4.345189 0.000000 4.996667 6.168218 5.030238 7.433931 5.513156 5.800020 5.587818 7.244557 3.404648 6.276006 8.241986 2.168759 3.931943 8.470180 9.224162 2.181170 1.096092 3.439141 6.228442 9.601384 10.277555 10.448422 2.751932 4.568075 6.252265 7.382438 7.653787 6.050251 7.357218 2.524828 5.026007 7.943042 9.314128 0.000000 5.000584 5.169451 6.198510 9.533800 7.762662 5.517342 6.176664 6.414846 3.404127 7.519203 7.849640 3.930961 2.170013 8.319700 8.920567 2.179849 3.438573 1.095751 8.158591 9.711819 10.235209 10.591290 2.762005 5.590032 6.514172 6.058395 6.535372 7.490068 8.310689 5.025123 2.522318 7.732142 8.843240 4.346269 0.000000 5.363611 5.203806 4.964417 6.288976 7.500723 5.387166 5.861209 4.729793 7.237249 5.131423 3.446690 7.904987 8.083347 2.174430 3.916274 10.029215 9.310807 9.461893 6.348385 1.095618 3.440217 2.180565 11.543746 6.725563 6.421611 4.867975 5.583877 4.619096 4.563352 7.479761 7.813122 2.504394 5.014212 9.961356 10.211513 0.000000 6.929844 7.181697 7.033266 5.666032 7.004822 5.677237 5.604361 4.735943 8.495512 5.025484 3.451575 9.177313 9.164129 3.923200 2.179365 11.035722 10.443998 10.435256 5.900101 3.441323 1.095858 2.180339 12.461164 6.683577 5.380119 5.466013 4.740871 5.449583 3.947267 8.877426 8.855563 5.019766 2.506167 11.094238 11.081201 4.348217 0.000000 6.944238 7.016065 6.659172 6.131422 7.762006 6.313318 6.434359 5.465575 8.745458 5.550824 3.939242 9.375523 9.571763 3.444318 3.442204 11.485073 10.757618 10.928920 6.527073 2.182355 2.180600 1.095757 12.981289 7.446845 6.632763 5.935619 5.939065 5.474446 4.598555 8.926704 9.289399 4.349798 4.347347 11.372583 11.660236 2.513903 2.513470 0.000000 6.683742 7.563754 7.243840 9.439083 7.266592 7.130471 7.057967 8.441978 4.828583 8.131483 9.719009 4.191148 4.528004 10.208959 10.628203 2.176958 2.844418 3.315246 8.121383 11.481816 11.860512 12.252571 1.105526 6.059014 7.393327 8.478139 8.558557 8.158222 9.142129 4.962671 5.453778 9.724250 10.490125 2.759503 3.573909 11.976050 12.613123 13.261124 0.000000 6.664618 7.326593 7.138729 10.128481 8.135399 7.538915 7.699026 8.808409 4.822535 8.687728 10.045455 4.218828 4.486629 10.319086 11.121980 2.175223 2.891665 3.263052 8.842119 11.585113 12.310224 12.522531 1.106155 6.761721 8.225807 8.667798 9.101355 8.496604 9.707503 4.997885 5.389997 9.667892 11.136990 2.850754 3.489910 11.939447 13.164336 13.514234 1.778333 0.000000 6.689411 7.197917 7.528759 10.390421 8.336074 7.246761 7.524418 8.379534 4.837496 8.749819 9.762370 4.647227 4.073413 10.227472 10.770079 2.180909 3.470980 2.663161 9.023735 11.574522 12.060825 12.429236 1.102813 6.672028 7.857306 8.195859 8.485521 8.729574 9.686603 5.624140 4.775295 9.652608 10.649101 3.822493 2.407752 12.049457 12.867464 13.475225 1.785675 1.784265 0.000000 6.481961 7.921322 5.692627 0.996404 2.386548 5.803924 4.465896 6.548928 7.092014 3.273309 6.215373 6.670428 8.289005 6.532624 6.084934 8.729610 7.585646 9.028712 1.966859 6.699998 6.268441 6.571111 9.837578 4.540774 4.668515 7.527231 6.823709 3.663005 3.474230 5.886343 8.785625 6.964452 6.195087 7.585178 10.009662 7.232072 6.507341 7.015084 9.567993 10.333255 10.661630 0.000000 C17H19NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.25119999999976 AuxInfo=1/0/N:23,22,20,21,14,15,17,18,12,13,10,7,8,16,11,9,19,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:42SO1O1OO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s9;s9;s11;s11;;s12s16;s13s16;s4s5s10;s14;s15;s20s21;s16;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s17;s18;s20;s21;s22;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3897897 0.1408029 0.1162458 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= 16290 NPrTT= 82349 LenC2= 13807 LenP2D= 42469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.20D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1410.63362076031 -1410.10502992142 0.528590838889 -1410.44658393261 -0.341554011187 -1410.25636086928 0.190223063322 -1411.25571724380 -0.999356374512 -1411.14050111596 0.115216127834 -1411.37871558753 -0.238214471563 -1411.38203572484 -0.003320137314 -1411.38539262788 -0.003356903042 -1411.38633834620 -0.000945718316 -1411.38637915574 -0.000040809546 -1411.38638882433 -0.000009668582 -1411.38658330073 -0.000194476405 -1411.38657922710 0.000004073631 -1411.38658401153 -0.000004784431 -1411.38658401500 -0.000000003467 -1411.38658413517 -0.000000120168 -1411.38658417629 -0.000000041120 -1411.38658417835 -0.000000002068 -1411.38658417855 -0.000000000194 -1411.38658417857 -0.000000000022 -1411.38658418 21 1.405360825392e+03 -7.456722017451e+03 2.566216142535e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272031. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 5.10D+02 7.17D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.42D+02 4.29D+00. 126 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 6.13D-01 1.40D-01. 126 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 3.21D-04 1.27D-03. 96 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 3.76D-08 1.97D-05. 14 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 3.74D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.31D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 617 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.218 3.231 191.588 -13.844 4.887 174.540 506.091 0.272 396.434 -40.118 22.386 409.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4634.400S Sat Mar 3 12:17:18 2018 -88.29968 -18.81076 -18.76829 -18.76731 -18.76436 -14.04071 -10.03975 -9.96150 -9.94715 -9.94245 -9.94175 -9.93762 -9.93610 -9.92944 -9.92826 -9.91639 -9.91097 -9.91004 -9.90968 -9.90879 -9.90868 -9.90712 -9.90320 -7.89055 -5.91036 -5.90893 -5.90761 -1.01706 -0.97410 -0.93635 -0.87895 -0.84818 -0.80983 -0.77823 -0.73550 -0.72010 -0.70314 -0.69608 -0.67597 -0.66607 -0.63584 -0.62278 -0.57707 -0.57443 -0.55033 -0.54429 -0.53734 -0.52236 -0.48769 -0.46864 -0.46685 -0.44526 -0.44069 -0.43662 -0.42715 -0.41838 -0.41348 -0.41020 -0.40664 -0.40175 -0.40133 -0.39142 -0.38621 -0.38055 -0.37472 -0.37396 -0.35814 -0.35531 -0.34975 -0.33978 -0.33723 -0.33543 -0.32714 -0.32421 -0.31625 -0.30856 -0.29982 -0.27677 -0.26084 -0.25268 -0.25237 -0.24503 -0.24173 -0.24004 -0.23462 -0.22839 -0.22418 -0.20448 -0.08950 -0.07714 -0.06228 -0.05244 -0.04367 -0.04050 -0.01635 -0.00335 0.00839 0.03893 0.07212 0.07586 0.08179 0.09214 0.09645 0.09735 0.11006 0.11557 0.12093 0.12818 0.13041 0.13307 0.13512 0.13820 0.13937 0.14333 0.15365 0.15474 0.15893 0.16467 0.16637 0.16847 0.17774 0.18345 0.18776 0.19332 0.19899 0.20910 0.21610 0.22820 0.23077 0.23459 0.24994 0.25004 0.26002 0.26797 0.27131 0.27547 0.28813 0.29125 0.29891 0.30773 0.31414 0.31821 0.32093 0.32914 0.33468 0.33633 0.34237 0.34676 0.35102 0.35544 0.36160 0.36682 0.36822 0.37600 0.37822 0.38098 0.38421 0.38868 0.39105 0.39575 0.40451 0.40826 0.41191 0.41797 0.42463 0.43434 0.43938 0.44320 0.45365 0.47192 0.47596 0.48363 0.48806 0.49519 0.50785 0.51255 0.52325 0.53990 0.55192 0.57428 0.59434 0.59817 0.60332 0.60539 0.60786 0.61727 0.62758 0.63676 0.64532 0.65426 0.66468 0.66923 0.69871 0.70381 0.71561 0.72713 0.73110 0.73768 0.74969 0.77856 0.78862 0.79982 0.81169 0.81361 0.83552 0.84996 0.85692 0.85845 0.87750 0.88565 0.90047 0.91343 0.92268 0.93699 0.95014 0.95159 0.97325 0.98122 0.99868 1.00336 1.01560 1.02649 1.03102 1.05142 1.05425 1.06484 1.08324 1.11548 1.11748 1.13931 1.15725 1.16529 1.17555 1.18731 1.21046 1.25401 1.26427 1.27753 1.28698 1.32165 1.34651 1.37993 1.43485 1.48131 1.50193 1.50959 1.57610 1.60052 1.69887 5.08980 5.15165 5.19624 7.42894 22.27502 22.30493 22.38359 22.51006 22.52931 22.55014 22.55175 22.56384 22.59434 22.62178 22.63615 22.65195 22.67458 22.67931 22.68488 22.75875 22.77690 31.47229 41.44232 41.44918 41.45895 41.52982 191.67570 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.916163 -0.536660 -0.528984 -0.409581 -0.251210 -0.312341 -0.398319 -0.601741 -0.003773 -0.470571 0.495557 -0.262843 -0.233731 -0.347427 -0.423843 0.452894 -0.336638 -0.394666 0.190446 -0.231870 -0.225311 -0.233930 -0.799338 0.270506 0.245238 0.283918 0.242426 0.307334 0.279823 0.291751 0.275736 0.265230 0.230539 0.244379 0.243729 0.230354 0.226537 0.229306 0.237236 0.239764 0.228325 0.375586 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 18 19 20 21 22 23 S O O O O N C C C C C C C C C C C C C C C C C 0.916163 -0.536660 -0.528984 -0.033995 -0.251210 -0.312341 0.117424 -0.075397 -0.003773 0.116586 0.495557 0.028908 0.042005 -0.082197 -0.193304 0.452894 -0.092258 -0.150936 0.190446 -0.001516 0.001226 -0.004623 -0.094013 0.00000 7.82320164e-01 7.19418234e-01 -1.23975411e+00 3.16217598e+02 3.23108976e+00 1.91587623e+02 -1.38439012e+01 4.88695223e+00 1.74539875e+02 -7.4702 -5.9478 -3.5229 0.0012 0.0016 0.0020 6.2595 13.9888 20.1144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 -6.5480 13.9264 19.9792 25.1468 33.7812 40.5669 47.2041 59.2297 69.5384 113.2584 130.6282 137.9917 148.5273 177.5269 197.3784 209.0544 225.8924 234.7581 290.8754 292.4012 303.3836 356.9835 372.1217 394.3736 398.7633 405.2533 407.0282 427.7573 448.1258 481.1551 503.4595 518.0660 531.8524 585.9844 590.4738 616.4581 622.0754 629.7154 651.2168 707.6247 709.7486 745.8309 773.9056 774.8351 794.4378 811.6229 825.5103 841.9411 850.6058 862.2620 895.1615 916.5559 929.9293 949.2498 960.6514 982.7720 983.7582 988.4005 989.6432 997.0059 1003.2850 1007.7032 1027.1103 1045.0174 1049.4993 1054.2352 1076.5723 1092.7652 1119.3800 1132.1089 1173.4996 1184.9665 1192.5413 1203.8142 1218.5012 1220.0940 1247.6845 1258.9936 1296.8118 1306.8880 1319.6214 1336.7726 1350.1286 1375.5612 1380.5784 1383.8555 1391.1970 1400.7417 1436.3449 1439.6024 1442.6702 1450.5897 1469.7671 1474.0436 1475.8056 1483.8571 1593.3501 1595.2329 1596.4277 1612.1681 1652.4075 2982.7577 2983.7029 2985.5597 2993.7800 3046.1613 3048.9216 3063.1536 3093.7336 3095.8210 3109.7621 3125.5453 3134.7751 3136.0351 3139.6321 3147.2558 3162.9153 3164.4725 3166.7563 3505.7384 1.0771 7.1085 4.9933 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