Gaussian 09 GINC-KIMIK2031 CBGUSER 000182611 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.2465999999998 0 1 AuxInfo=1/0/N:14,15,23,24,21,22,19,20,10,11,17,18,13,9,16,12,8,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,19.1,20.1,21.1,23.1/rA:38SO1OO1O1O1NNCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s8s9;s7;s1s11;s2s7s10;s12;s12;s3s4s11;s5s8;s6s8;s17;s18s19;s19;s20;s21;s22s23;s9;s10;s11;s14;s14;s14;s15;s15;s15;s3;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16028.inp" -scrdir="/scratch/" chk=000182611.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182611 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 32 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 14 15 15 15 17 18 19 19 20 21 21 22 22 23 23 24 9 12 13 16 34 16 17 18 9 11 13 10 17 18 10 25 13 26 12 16 27 14 15 28 29 30 31 32 33 19 20 20 21 22 23 35 24 36 24 37 38 1.8176 1.8733 1.1856 1.3711 0.9977 1.2071 1.2009 1.2001 1.4944 1.4668 1.4555 1.449 1.452 1.4501 1.5605 1.1043 1.5748 1.1202 1.5649 1.5309 1.1323 1.5146 1.5134 1.1025 1.0997 1.0994 1.0988 1.1055 1.0984 1.4978 1.5015 1.4231 1.3785 1.3781 1.4155 1.0911 1.4157 1.091 1.3898 1.0916 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 9 16 9 9 11 10 10 17 1 1 1 7 7 10 8 8 8 9 9 13 7 7 7 12 12 16 1 1 1 11 11 14 2 2 7 12 12 12 28 28 29 12 12 12 31 31 32 3 3 4 5 5 8 6 6 8 17 17 20 18 18 19 19 19 23 20 20 24 21 21 24 22 22 23 1 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 24 24 24 12 34 11 13 13 17 18 18 7 10 25 10 25 25 9 13 26 13 26 26 12 16 27 16 27 27 11 14 15 14 15 15 7 10 10 28 29 30 29 30 30 31 32 33 32 33 33 4 11 11 8 19 19 8 20 20 20 21 21 19 22 22 23 35 35 24 36 36 24 37 37 23 38 38 95.9814 112.1647 116.012 93.5589 126.2497 121.5348 125.5853 112.4315 105.3583 114.3322 112.7182 88.9585 115.0042 117.669 116.8788 116.3065 109.7516 86.5765 113.2439 112.5268 110.9868 107.6583 109.1183 112.8819 109.9644 106.0466 105.7006 106.298 107.1447 113.8287 111.0703 112.2335 131.7061 138.1334 89.8102 112.5829 111.8823 111.9068 106.1325 107.6159 106.3205 112.294 112.617 111.8425 105.8514 106.64 107.1704 120.2827 112.9139 126.8006 123.5629 131.7891 104.6469 124.7229 130.7582 104.4126 109.1485 129.5845 121.2665 109.3543 129.46 121.1835 117.6605 121.4813 120.8582 117.6955 121.4508 120.8537 121.0857 118.8822 120.0321 121.1082 118.8757 120.0161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 12 12 12 9 9 9 34 34 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 18 18 18 10 10 18 18 10 10 17 17 1 1 1 7 7 7 25 25 25 8 8 9 9 26 26 7 7 7 16 16 16 27 27 27 7 7 12 12 27 27 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 5 5 8 8 6 6 8 8 17 17 21 21 17 17 20 20 18 18 19 19 19 19 35 35 20 20 36 36 21 21 37 37 1 1 1 1 1 1 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 12 12 12 16 16 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 17 17 17 17 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 10 25 11 14 15 4 11 1 10 25 1 10 25 12 16 27 12 16 27 2 10 2 10 9 13 26 9 13 26 5 19 5 19 6 20 6 20 8 13 26 8 13 26 8 13 26 2 7 2 7 2 7 1 14 15 1 14 15 1 14 15 3 4 3 4 3 4 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 21 20 21 19 22 19 22 18 22 18 22 23 35 23 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22 38 18.0677 114.0092 -108.1039 -6.5062 114.7871 -125.0304 4.0391 -176.5367 -26.8101 -141.7939 97.9417 106.7865 -8.1973 -128.4617 23.0178 -100.9804 144.351 -93.3067 142.695 28.0264 -177.8619 8.1206 -51.6715 134.3109 105.1222 -154.747 -25.5782 -66.5989 33.5319 162.7007 7.1072 -173.2373 179.829 -0.5155 -10.9634 172.4411 176.6665 0.071 19.0283 -98.8384 148.0819 125.4379 7.5712 -105.5085 -116.6699 125.4633 12.3837 60.5193 -126.1759 178.9218 -7.7734 -67.3 106.0048 -7.4863 -123.7703 108.3914 113.4803 -2.8037 -130.642 -128.3212 115.3947 -12.4436 50.36 -130.2611 -72.4817 106.8972 167.0531 -13.568 -57.4524 61.9767 -178.82 58.4821 177.9112 -62.8855 -174.2805 -54.8515 64.3518 -57.8367 61.5445 -177.6895 -172.8191 -53.4379 67.3281 58.4829 177.8641 -61.3699 -179.6026 0.1555 0.7824 -179.4595 -175.8679 3.5817 0.4376 179.8871 -0.771 179.7257 179.4471 -0.0562 -179.6161 0.3535 0.1166 -179.9138 -179.4581 0.5173 -0.0652 179.9103 -0.0576 179.942 179.9725 -0.0278 0.1239 -179.9161 -179.8517 0.1083 -0.0637 179.9767 179.9366 -0.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 13472 LenP2D= 42494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.19D-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 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00465 0.00557 0.00575 0.00807 0.00916 0.00968 0.01018 0.01186 0.01583 0.01719 0.01897 0.01982 0.02029 0.02057 0.02064 0.02089 0.02124 0.02198 0.02223 0.03086 0.03655 0.03850 0.04031 0.04102 0.04371 0.04438 0.04691 0.05061 0.05433 0.05610 0.05641 0.05825 0.05848 0.06188 0.07012 0.07381 0.07639 0.08683 0.10804 0.11415 0.12134 0.14887 0.15518 0.15853 0.15920 0.15999 0.16000 0.16000 0.16000 0.16001 0.16018 0.16039 0.16379 0.17978 0.19099 0.21516 0.21995 0.22039 0.22623 0.23804 0.24513 0.24544 0.24708 0.24919 0.24979 0.25008 0.25042 0.25295 0.25744 0.26385 0.28697 0.29815 0.30282 0.30659 0.30830 0.31121 0.31273 0.31862 0.32182 0.33003 0.33217 0.33428 0.33667 0.33785 0.33797 0.33834 0.33986 0.34622 0.34629 0.34683 0.34697 0.35307 0.35808 0.37650 0.38851 0.39925 0.40794 0.42775 0.45894 0.47786 0.48046 0.48249 0.50384 0.83089 1.01092 1.04515 1.10409 RFO step: Lambda=-4.38329022D-07. 1 2 3 0.00135081 0.00000108 0.00000000 0.00000069 0.00000047 0.00000047 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 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 A74 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.58079 3.71728 2.34099 2.64171 1.88239 2.35879 2.37016 2.36487 2.79458 2.74948 2.68313 2.72822 2.71553 2.70811 2.99243 2.07483 2.98933 2.08881 3.02768 2.88938 2.08580 2.91151 2.91402 2.08455 2.08571 2.09035 2.08634 2.08160 2.09356 2.82069 2.82847 2.67545 2.65148 2.65066 2.68126 2.06798 2.68172 2.06801 2.68038 2.06943 2.06950 1.62334 1.90760 2.07117 1.66879 2.31406 2.11858 2.21550 1.94791 1.83671 2.12494 1.89741 1.53560 2.01106 2.02346 2.12022 2.07356 1.86821 1.49165 1.92800 1.96204 1.87713 1.97041 1.90514 1.96336 1.88725 1.85855 1.83927 1.87898 1.89662 1.98374 1.91027 1.94967 2.31745 2.39089 1.57332 1.95174 1.91917 1.92431 1.88290 1.89978 1.88421 1.92564 1.95001 1.91591 1.87361 1.88659 1.91060 2.14235 1.96219 2.17836 2.17026 2.26880 1.84412 2.19290 2.25170 1.83849 1.89352 2.26853 2.12111 1.90057 2.26332 2.11929 2.05045 2.10930 2.12343 2.05113 2.10845 2.12360 2.11187 2.08820 2.08312 2.11252 2.08780 2.08286 0.19298 1.88976 -1.97053 0.11634 2.23911 -1.92963 0.01809 3.13524 -0.53383 -2.67047 1.55583 2.01379 -0.12285 -2.17974 0.64181 -1.53445 2.68542 -1.64186 2.46508 0.40176 -3.07193 0.12291 -0.66044 2.53440 1.86698 -2.61240 -0.36811 -1.33176 0.47204 2.71633 -0.02594 3.11058 -3.11841 0.01811 0.02301 -3.10546 3.11213 -0.01633 0.36323 -1.75232 2.57167 2.22559 0.11003 -1.84916 -2.01210 2.15553 0.19633 0.92614 -2.27274 3.08434 -0.11455 -1.27399 1.81030 -0.40377 -2.45708 1.63292 1.77672 -0.27659 -2.46977 -2.45903 1.77085 -0.42234 0.59127 -2.57536 -1.53716 1.57939 2.68162 -0.48501 -0.98128 1.11008 -3.09748 1.04889 3.14025 -1.06731 -3.06219 -0.97083 1.10479 -1.00661 1.07627 -3.08396 -3.00672 -0.92384 1.19912 1.06384 -3.13647 -1.01351 3.12358 -0.01072 -0.01255 3.13633 -3.11998 0.01639 0.00788 -3.13893 0.00292 -3.13397 3.13795 0.00107 3.13440 -0.00543 0.00092 -3.13891 -3.13791 0.00159 -0.00211 3.13739 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0.00003 0.00007 -0.00018 -0.00022 -0.00011 -0.00015 -0.00002 -0.00010 -0.00013 -0.00012 0.00007 0.00012 0.00006 0.00009 0.00004 0.00002 -0.00011 0.00001 0.00007 -0.00010 0.00001 0.00017 -0.00013 -0.00003 -0.00007 -0.00002 -0.00005 0.00003 -0.00004 -0.00004 0.00001 0.00000 -0.00004 0.00006 -0.00002 -0.00003 0.00004 0.00000 0.00004 0.00000 -0.00006 0.00000 0.00000 0.00014 0.00013 -0.00009 0.00005 0.00062 0.00007 -0.00006 -0.00002 -0.00005 -0.00008 0.00011 0.00002 0.00009 -0.00010 -0.00018 0.00012 -0.00016 0.00010 0.00005 0.00014 0.00029 0.00001 -0.00010 0.00003 -0.00008 -0.00016 0.00006 0.00009 0.00002 -0.00006 -0.00005 -0.00005 0.00019 0.00003 -0.00004 0.00003 0.00011 0.00004 -0.00008 0.00002 -0.00013 -0.00011 -0.00001 0.00014 0.00003 -0.00003 -0.00002 -0.00027 0.00009 0.00018 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00115 0.00112 0.00101 -0.00153 -0.00152 -0.00151 -0.00014 0.00020 -0.00039 -0.00030 -0.00023 0.00052 0.00060 0.00067 -0.00078 -0.00103 -0.00077 -0.00167 -0.00193 -0.00166 0.00247 -0.00061 0.00311 0.00004 -0.00012 -0.00002 0.00014 -0.00027 -0.00017 -0.00002 -0.00018 0.00036 -0.00004 0.00049 -0.00128 -0.00031 -0.00142 -0.00045 -0.00031 -0.00048 -0.00067 -0.00037 -0.00054 -0.00073 -0.00028 -0.00044 -0.00063 -0.00264 0.00068 -0.00276 0.00056 -0.00266 0.00066 0.00148 0.00136 0.00151 0.00172 0.00160 0.00175 0.00148 0.00136 0.00152 0.00077 0.00111 0.00036 0.00070 0.00055 0.00089 0.00012 0.00012 0.00005 0.00022 0.00021 0.00015 0.00007 0.00006 0.00000 0.00005 0.00001 0.00008 0.00000 -0.00005 0.00002 0.00015 0.00011 0.00018 0.00024 0.00033 -0.00034 -0.00025 0.00123 0.00114 0.00022 0.00013 0.00007 0.00015 -0.00001 0.00007 -0.00011 -0.00013 -0.00001 -0.00004 0.00002 0.00002 -0.00008 -0.00008 -0.00004 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00003 0.00006 0.00001 0.00004 3.58060 3.71706 2.34088 2.64157 1.88237 2.35869 2.37002 2.36475 2.79465 2.74960 2.68319 2.72831 2.71556 2.70813 2.99232 2.07484 2.98941 2.08872 3.02769 2.88955 2.08567 2.91148 2.91396 2.08453 2.08566 2.09039 2.08630 2.08156 2.09357 2.82069 2.82843 2.67551 2.65146 2.65063 2.68131 2.06798 2.68177 2.06801 2.68032 2.06944 2.06950 1.62348 1.90773 2.07108 1.66885 2.31468 2.11865 2.21544 1.94789 1.83666 2.12486 1.89752 1.53562 2.01115 2.02336 2.12004 2.07368 1.86805 1.49174 1.92805 1.96218 1.87742 1.97042 1.90505 1.96338 1.88716 1.85839 1.83932 1.87908 1.89664 1.98367 1.91022 1.94961 2.31764 2.39092 1.57328 1.95177 1.91927 1.92435 1.88282 1.89980 1.88409 1.92553 1.95000 1.91604 1.87363 1.88656 1.91058 2.14209 1.96228 2.17854 2.17026 2.26880 1.84411 2.19288 2.25169 1.83852 1.89351 2.26855 2.12110 1.90056 2.26334 2.11927 2.05047 2.10929 2.12342 2.05116 2.10844 2.12358 2.11186 2.08822 2.08311 2.11252 2.08781 2.08286 0.19413 1.89088 -1.96953 0.11481 2.23759 -1.93114 0.01795 3.13544 -0.53421 -2.67077 1.55560 2.01431 -0.12226 -2.17907 0.64103 -1.53548 2.68465 -1.64353 2.46315 0.40010 -3.06947 0.12230 -0.65733 2.53443 1.86686 -2.61242 -0.36798 -1.33204 0.47187 2.71631 -0.02612 3.11094 -3.11845 0.01861 0.02173 -3.10576 3.11071 -0.01678 0.36292 -1.75280 2.57099 2.22521 0.10949 -1.84989 -2.01238 2.15509 0.19570 0.92351 -2.27207 3.08158 -0.11399 -1.27665 1.81097 -0.40230 -2.45572 1.63443 1.77844 -0.27499 -2.46802 -2.45755 1.77221 -0.42082 0.59205 -2.57424 -1.53680 1.58010 2.68217 -0.48412 -0.98115 1.11020 -3.09742 1.04911 3.14047 -1.06716 -3.06212 -0.97077 1.10479 -1.00656 1.07628 -3.08388 -3.00672 -0.92389 1.19914 1.06399 -3.13636 -1.01334 3.12382 -0.01039 -0.01289 3.13608 -3.11875 0.01753 0.00810 -3.13880 0.00299 -3.13381 3.13795 0.00114 3.13429 -0.00556 0.00091 -3.13894 -3.13789 0.00161 -0.00219 3.13732 -0.00185 3.14127 3.13799 -0.00208 0.00123 -3.14149 -3.13825 0.00222 0.00080 -3.13967 3.14086 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000027 0.006395 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.055073e-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 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 14 15 15 15 17 18 19 19 20 21 21 22 22 23 23 24 9 12 13 16 34 16 17 18 9 11 13 10 17 18 10 25 13 26 12 16 27 14 15 28 29 30 31 32 33 19 20 20 21 22 23 35 24 36 24 37 38 1.8949 1.9671 1.2388 1.3979 0.9961 1.2482 1.2542 1.2514 1.4788 1.455 1.4199 1.4437 1.437 1.4331 1.5835 1.098 1.5819 1.1054 1.6022 1.529 1.1038 1.5407 1.542 1.1031 1.1037 1.1062 1.104 1.1015 1.1079 1.4926 1.4968 1.4158 1.4031 1.4027 1.4189 1.0943 1.4191 1.0943 1.4184 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 A74 9 16 9 9 11 10 10 17 1 1 1 7 7 10 8 8 8 9 9 13 7 7 7 12 12 16 1 1 1 11 11 14 2 2 7 12 12 12 28 28 29 12 12 12 31 31 32 3 3 4 5 5 8 6 6 8 17 17 20 18 18 19 19 19 23 20 20 24 21 21 24 22 22 23 1 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 24 24 24 12 34 11 13 13 17 18 18 7 10 25 10 25 25 9 13 26 13 26 26 12 16 27 16 27 27 11 14 15 14 15 15 7 10 10 28 29 30 29 30 30 31 32 33 32 33 33 4 11 11 8 19 19 8 20 20 20 21 21 19 22 22 23 35 35 24 36 36 24 37 37 23 38 38 93.0106 109.2974 118.6694 95.6148 132.5859 121.3859 126.9386 111.6068 105.236 121.7501 108.7135 87.9834 115.225 115.9356 121.4796 118.8064 107.0407 85.465 110.4664 112.4165 107.5519 112.8962 109.1568 112.4921 108.1312 106.4871 105.3822 107.6578 108.6682 113.6597 109.4503 111.7076 132.7801 136.9879 90.1446 111.8266 109.9601 110.255 107.8821 108.8492 107.9575 110.3313 111.7271 109.7735 107.3498 108.0939 109.469 122.7477 112.4253 124.8108 124.3466 129.9926 105.66 125.6442 129.0129 105.338 108.4906 129.9773 121.5308 108.8946 129.6784 121.4263 117.482 120.8542 121.6637 117.5213 120.8052 121.6734 121.001 119.6452 119.3538 121.0386 119.6223 119.3391 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 12 12 12 9 9 9 34 34 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 18 18 18 10 10 18 18 10 10 17 17 1 1 1 7 7 7 25 25 25 8 8 9 9 26 26 7 7 7 16 16 16 27 27 27 7 7 12 12 27 27 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 5 5 8 8 6 6 8 8 17 17 21 21 17 17 20 20 18 18 19 19 19 19 35 35 20 20 36 36 21 21 37 1 1 1 1 1 1 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 12 12 12 16 16 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 17 17 17 17 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 10 25 11 14 15 4 11 1 10 25 1 10 25 12 16 27 12 16 27 2 10 2 10 9 13 26 9 13 26 5 19 5 19 6 20 6 20 8 13 26 8 13 26 8 13 26 2 7 2 7 2 7 1 14 15 1 14 15 1 14 15 3 4 3 4 3 4 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 21 20 21 19 22 19 22 18 22 18 22 23 35 23 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22 11.0568 108.2755 -112.9033 6.6657 128.2915 -110.5595 1.0366 179.6363 -30.5859 -153.0067 89.1423 115.3817 -7.0391 -124.8901 36.7727 -87.9173 153.8634 -94.0715 141.2385 23.0192 -176.0088 7.042 -37.8407 145.2102 106.97 -149.6797 -21.0913 -76.3044 27.0459 155.6343 -1.4864 178.2233 -178.6718 1.0379 1.3182 -177.9296 178.3119 -0.9358 20.8117 -100.4007 147.3457 127.5168 6.3043 -105.9492 -115.2849 123.5026 11.2491 53.0641 -130.2187 176.7195 -6.5633 -72.9944 103.7228 -23.1344 -140.7804 93.5595 101.7986 -15.8473 -141.5074 -140.892 101.4621 -24.198 33.8774 -147.5571 -88.0729 90.4926 153.6457 -27.7889 -56.223 63.6031 -177.4724 60.0972 179.9233 -61.1522 -175.4507 -55.6246 63.2999 -57.6745 61.6657 -176.6979 -172.2723 -52.9321 68.7043 60.9534 -179.7064 -58.07 178.9678 -0.6143 -0.7193 179.6985 -178.7619 0.939 0.4513 -179.8477 0.1672 -179.5631 179.7915 0.0613 179.5879 -0.3111 0.0528 -179.8462 -179.7891 0.091 -0.1206 179.7594 -0.1038 179.9828 179.7943 -0.1191 0.0688 -179.9938 -179.8101 0.1273 0.0439 -179.8937 179.9576 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.2465999999998 AuxInfo=1/0/N:14,15,23,24,21,22,19,20,10,11,17,18,13,9,16,12,8,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,19.1,20.1,21.1,23.1/rA:38SO1OO1O1O1NNCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s8s9;s7;s1s11;s2s7s10;s12;s12;s3s4s11;s5s8;s6s8;s17;s18s19;s19;s20;s21;s22s23;s9;s10;s11;s14;s14;s14;s15;s15;s15;s3;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.351588 0.000000 3.773609 4.999813 0.000000 4.914344 4.987291 2.237459 0.000000 4.648312 5.073649 6.936830 8.359648 0.000000 3.035850 3.218966 5.898869 6.192675 4.636622 0.000000 2.641160 2.412528 2.755788 3.452245 4.972409 3.512931 0.000000 3.025601 3.303223 5.701477 6.688281 2.340688 2.350736 3.306259 0.000000 1.817624 3.332918 3.183079 4.549389 3.898627 3.464032 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7.569012 7.400770 8.813641 8.728007 10.079795 9.927895 11.140824 11.073386 3.536002 5.499282 4.045232 3.253706 4.975544 4.207433 6.297421 5.984864 5.776706 0.000000 6.877056 7.281477 9.461203 11.021194 3.064110 5.763836 7.507345 4.250510 6.491270 5.442184 8.709783 8.483414 6.764206 9.685362 8.539973 9.808060 2.930474 4.545011 2.177426 3.452791 1.094329 3.975172 2.200196 3.468424 6.806664 5.342586 9.224536 9.822581 9.708425 10.617970 8.488616 7.844954 9.572242 10.338232 0.000000 5.864829 5.977710 9.085815 9.633096 5.761571 3.036218 6.638493 4.241375 6.290236 5.499432 7.220973 6.579207 5.867603 7.807295 5.724000 8.706008 4.534633 2.926446 3.451246 2.176528 3.975188 1.094343 3.469022 2.200530 7.230274 6.260479 7.279003 8.490803 7.623340 8.443838 5.414154 4.933102 6.501220 10.076680 5.069421 0.000000 8.121633 8.552261 11.201848 12.470241 5.356119 6.344405 9.026273 5.728380 8.147441 7.130062 10.044208 9.566278 8.211916 10.750057 9.251276 11.323398 4.782716 5.369592 3.409761 3.893693 2.179337 3.454023 1.095096 2.175757 8.676431 7.312322 10.413829 11.088812 10.584333 11.631127 8.984552 8.522184 10.226877 12.137641 2.535061 4.365885 0.000000 7.721513 8.039650 11.047930 11.891636 6.355027 5.333804 8.684928 5.724728 8.069407 7.151311 9.445873 8.798550 7.865272 9.970799 8.114263 10.871392 5.362580 4.783827 3.892048 3.409795 3.453405 2.179339 2.175628 1.095133 8.843146 7.661578 9.626044 10.534478 9.709164 10.719747 7.727392 7.371285 8.962358 12.028944 4.365357 2.535109 2.491802 0.000000 0.5346045 0.1299438 0.1224261 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= 263 263 263 264 264 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 13270 LenP2D= 41627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.59D-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= 261 262 262 262 263 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1499.81024537181 -1499.45800775623 0.352237615584 -1500.16474435683 -0.706736600599 -1500.25952744610 -0.094783089272 -1500.31700862944 -0.057481183343 -1500.32532891127 -0.008320281825 -1500.32740155740 -0.002072646133 -1500.32747682172 -0.000075264324 -1500.32748554095 -0.000008719231 -1500.32759569732 -0.000110156371 -1500.32759557238 0.000000124941 -1500.32759644359 -0.000000871203 -1500.32759688365 -0.000000440069 -1500.32759694240 -0.000000058745 -1500.32759694649 -0.000000004090 -1500.32759694672 -0.000000000232 -1500.32759694681 -0.000000000086 -1500.32759694673 0.000000000078 -1500.32759695 18 1.495517967069e+03 -8.121115011949e+03 2.825676080027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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. 1.20559974e+00 -8.77949086e-01 -1.42142135e+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 16 8 8 8 8 8 7 7 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 0.020213399 -0.008435517 -0.035369449 0.000633597 -0.006812147 0.081885738 0.011481248 0.020141548 -0.021528379 -0.056053027 -0.018678176 0.035593509 0.009435601 0.074090337 -0.024407481 -0.044393118 -0.046208628 0.038481295 0.010560458 -0.005849927 0.006995309 0.005410575 0.000792209 -0.004523539 -0.009886501 0.016843543 0.005203593 0.011436399 0.009315309 0.006962567 -0.017551636 0.007671572 0.019362464 -0.000228520 0.000136316 0.000379946 -0.008498471 0.010040066 -0.083506580 -0.014735635 -0.004289153 -0.015632763 0.006213164 -0.014455830 0.016755139 0.036167497 0.002102016 -0.015190004 -0.014348272 -0.074796362 0.027503451 0.052445944 0.055072308 -0.028341910 -0.018181294 -0.001161556 0.005803828 -0.009897123 0.018064471 -0.001726330 0.014224081 0.003562212 -0.005457760 0.004686824 -0.014537845 0.002603158 0.011606458 0.011905568 -0.006968988 -0.003178549 -0.016806081 0.005536753 0.001512905 -0.002777901 0.003130258 0.001355433 -0.010471229 -0.000569420 0.003025157 0.007380996 -0.014774869 0.001588890 0.000300512 0.001742207 0.004062273 -0.002697785 0.000985522 -0.004596407 -0.002738681 0.004001298 0.000878228 -0.001193555 -0.005103901 -0.003152991 0.001782137 -0.003392981 -0.007277049 -0.001568812 0.000326301 0.001965472 -0.003858041 0.003700875 0.000381780 0.002312036 -0.000708853 -0.001623254 -0.001614069 0.001031206 0.002366507 -0.000894509 -0.000553449 0.001949956 -0.001667350 -0.000227762 0.083506580 0.021579425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1500.36268964782 -1500.36272825291 -0.000038605081 -1500.36272656873 0.000001684171 -1500.36272864655 -0.000002077812 -1500.36272871392 -0.000000067370 -1500.36272874056 -0.000000026642 -1500.36272874242 -0.000000001864 -1500.36272874249 -0.000000000070 -1500.36272874252 -0.000000000025 -1500.36272874 9 1.494255404558e+03 -8.005559819975e+03 2.768625757355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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. (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 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 -88.085603 -18.830199 -18.786242 -18.783697 -18.780810 -18.767387 -14.073474 -14.053598 -10.056752 -10.039509 -10.039341 -10.024752 -9.983584 -9.980920 -9.978204 -9.973129 -9.951035 -9.950405 -9.945902 -9.945364 -9.944280 -9.943982 -9.902165 -9.891339 -7.686329 -5.709642 -5.705570 -5.694985 -1.036975 -1.001023 -0.983268 -0.978753 -0.957002 -0.919886 -0.897862 -0.820220 -0.781502 -0.748127 -0.722039 -0.718006 -0.675911 -0.663866 -0.635834 -0.629747 -0.610216 -0.580115 -0.579274 -0.569352 -0.546933 -0.516813 -0.513729 -0.488791 -0.472786 -0.463363 -0.454016 -0.445498 -0.443044 -0.433535 -0.427435 -0.421464 -0.420293 -0.413509 -0.402180 -0.396612 -0.388882 -0.386650 -0.380122 -0.375676 -0.367716 -0.362008 -0.357026 -0.354555 -0.351450 -0.343467 -0.342141 -0.340227 -0.336769 -0.320114 -0.312789 -0.295049 -0.288443 -0.269830 -0.264083 -0.259473 -0.259257 -0.254946 -0.238870 -0.231873 -0.226071 -0.200274 -0.132115 -0.087913 -0.075328 -0.053728 -0.029906 -0.028881 -0.006362 0.001084 0.020512 0.068447 0.076262 0.081720 0.085136 0.091355 0.094262 0.100794 0.103025 0.106168 0.113522 0.115786 0.116203 0.122839 0.127020 0.131801 0.142096 0.151110 0.157455 0.162120 0.163309 0.174397 0.180543 0.185213 0.193426 0.194440 0.203220 0.208027 0.217211 0.218365 0.227195 0.229319 0.241009 0.242741 0.249254 0.257064 0.258602 0.269371 0.272701 0.281487 0.282729 0.287045 0.290663 0.304916 0.307423 0.314811 0.316141 0.325724 0.327319 0.336282 0.336816 0.342374 0.346240 0.347955 0.354340 0.358417 0.363980 0.378148 0.378833 0.388707 0.391059 0.403284 0.413064 0.416452 0.422079 0.426659 0.432511 0.439288 0.446443 0.450251 0.461884 0.463022 0.475012 0.491207 0.503936 0.506535 0.510591 0.524412 0.529915 0.543327 0.555770 0.566171 0.579461 0.583259 0.587279 0.597935 0.605881 0.614618 0.639042 0.652824 0.660286 0.674402 0.685216 0.690932 0.700035 0.711019 0.718638 0.729577 0.752340 0.763206 0.781361 0.784095 0.789430 0.798826 0.808790 0.822729 0.843668 0.847340 0.864592 0.880926 0.894494 0.897615 0.903130 0.922247 0.934086 0.955299 0.972277 0.978707 0.984363 0.993169 1.002154 1.027587 1.031645 1.043395 1.056915 1.079065 1.094388 1.100587 1.101703 1.126864 1.144353 1.153272 1.163566 1.178800 1.187096 1.191083 1.229830 1.239521 1.262790 1.313562 1.362809 1.407480 1.432747 1.521613 1.544237 1.651995 1.668426 1.701564 1.722763 1.749403 5.160536 5.195526 5.256635 7.484191 22.240975 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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30 31 32 33 34 35 36 37 38 S O O O O O N N 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 0.198142 -0.163129 -0.402823 -0.218963 -0.197399 -0.188501 -0.094265 -0.254080 -0.448907 -0.142726 -0.172443 -0.112549 0.126697 -0.672329 -0.681280 0.176997 0.089502 0.137103 0.185051 0.178775 -0.350180 -0.346725 -0.210631 -0.208341 0.324719 0.286854 0.302979 0.241963 0.232804 0.234888 0.225942 0.299271 0.210656 0.388669 0.271026 0.271028 0.241174 0.241034 0.00000 1.09520698e+00 -6.11408700e-01 -1.25567599e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7837 -1.5540 -3.1916 4.5112 -119.9466 -140.0922 -157.8959 -12.9159 8.6748 -1.9663 19.3650 -0.7806 -18.5844 -12.9159 8.6748 -1.9663 289.2917 -3.2346 42.9343 -8.7889 -6.7995 -39.7783 13.1107 6.9391 20.9964 12.5598 -8555.5602 -1647.4841 -1138.6171 -264.9587 -28.3396 -39.0265 -11.9023 -131.8147 -46.2120 -1540.5168 -1666.5191 -441.1778 -118.4591 25.5216 46.7920 0 -1500.3627287 6.617E-9 4.928E-5 14.3974143,-0.5803902,-13.8170241,-9.6026817,6.449523,-1.4618757 C01 [X(C16H14N2O5S1)] 1.095207 -0.6114087 -1.255676 @ -0.000018763 0.000030839 0.000038049 0.000065776 -0.000145087 -0.000060571 -0.000069000 -0.000021073 0.000043338 0.000058621 0.000069952 -0.000037227 0.000007062 -0.000069314 0.000030807 0.000079175 0.000074690 0.000050873 0.000087435 -0.000090367 0.000084300 0.000058205 -0.000022635 -0.000035256 0.000012971 -0.000086616 -0.000051336 -0.000062052 0.000023217 0.000033335 -0.000023027 -0.000048288 -0.000042322 0.000040915 -0.000010938 -0.000048141 -0.000120769 0.000284959 0.000108250 0.000017273 0.000044212 -0.000005233 -0.000015977 0.000008507 0.000027765 -0.000079349 -0.000051411 0.000013515 0.000002922 0.000070645 0.000026600 -0.000037309 -0.000027210 -0.000075392 0.000017736 0.000045421 -0.000019434 -0.000046467 -0.000043444 0.000025203 -0.000007470 0.000009120 0.000008726 -0.000009419 0.000002981 -0.000005365 0.000010671 -0.000015686 0.000002719 0.000018982 0.000003609 -0.000017519 0.000012714 0.000014973 0.000028315 0.000032264 -0.000049092 0.000009356 0.000024112 0.000006400 -0.000043388 0.000001210 0.000001990 -0.000012154 -0.000017543 0.000017773 -0.000002068 -0.000011427 -0.000013315 -0.000001324 -0.000014267 0.000020547 -0.000023058 -0.000029567 -0.000023068 -0.000029507 -0.000005045 -0.000018341 -0.000009981 0.000014956 0.000007005 0.000008482 -0.000001824 0.000008960 0.000005253 -0.000003519 -0.000007185 -0.000012023 0.000004225 -0.000001235 -0.000001747 0.000005571 -0.000001495 -0.000011840 332.2465999999998 AuxInfo=1/0/N:14,15,23,24,21,22,19,20,10,11,17,18,13,9,16,12,8,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,19.1,20.1,21.1,23.1/rA:38SO1OO1O1O1NNCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s8s9;s7;s1s11;s2s7s10;s12;s12;s3s4s11;s5s8;s6s8;s17;s18s19;s19;s20;s21;s22s23;s9;s10;s11;s14;s14;s14;s15;s15;s15;s3;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000182611 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H14N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2465999999998 0 1 AuxInfo=1/0/N:14,15,23,24,21,22,19,20,10,11,17,18,13,9,16,12,8,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,19.1,20.1,21.1,23.1/rA:38SO1OO1O1O1NNCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s8s9;s7;s1s11;s2s7s10;s12;s12;s3s4s11;s5s8;s6s8;s17;s18s19;s19;s20;s21;s22s23;s9;s10;s11;s14;s14;s14;s15;s15;s15;s3;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16833.inp" -scrdir="/scratch/" chk=000182611-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 000182611 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 32 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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| 0.000335 0.000084 0.041629 0.014073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.554118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2242.3159524733 276 644 276 90 90 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 38 38 38 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 0 332.2465999999998 AuxInfo=1/0/N:14,15,23,24,21,22,19,20,10,11,17,18,13,9,16,12,8,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,19.1,20.1,21.1,23.1/rA:38SO1OO1O1O1NNCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s8s9;s7;s1s11;s2s7s10;s12;s12;s3s4s11;s5s8;s6s8;s17;s18s19;s19;s20;s21;s22s23;s9;s10;s11;s14;s14;s14;s15;s15;s15;s3;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.562087 0.000000 3.729257 4.969956 0.000000 4.823854 5.279797 2.323806 0.000000 4.947801 5.124563 6.690986 8.418832 0.000000 3.557895 3.229035 6.218358 6.680584 4.715618 0.000000 2.692633 2.437183 2.738357 3.612207 4.966095 3.674438 0.000000 3.394476 3.341175 5.665693 6.897340 2.381552 2.389559 3.337585 0.000000 1.894870 3.383929 3.065884 4.574962 3.938172 3.652807 1.478830 2.641874 0.000000 3.042365 2.627318 4.389796 5.713155 2.903348 3.033152 2.128305 1.443711 1.583527 0.000000 2.847535 3.312256 2.433682 2.464730 6.310459 4.249785 1.454961 4.527133 2.523562 3.497664 0.000000 1.967100 4.251844 3.299876 3.378724 6.457946 3.906911 2.467769 4.545580 2.802062 3.917672 1.602182 0.000000 3.468461 1.238801 4.083344 4.813005 4.381464 2.983105 1.419852 2.605292 2.147973 1.581885 2.632255 3.472314 0.000000 2.842864 5.709354 3.456435 3.230693 7.671895 5.344810 3.744430 5.938659 3.949667 5.286953 2.630967 1.540705 4.924293 0.000000 2.861682 4.222438 4.732206 4.379428 6.912829 3.258667 3.288495 4.698523 3.769767 4.415916 2.567146 1.542036 3.779729 2.551301 0.000000 3.745224 4.469009 1.397934 1.248219 7.189026 5.751097 2.487121 5.734155 3.338934 4.533255 1.528992 2.603674 3.799613 2.832278 3.823414 0.000000 4.396068 4.562429 6.658060 8.136975 1.254233 3.574856 4.589204 1.436994 3.661983 2.512003 5.844353 5.827721 3.884578 7.126880 6.048640 6.932110 0.000000 3.643763 3.571949 6.407611 7.264606 3.570390 1.251435 3.913680 1.433072 3.494525 2.573848 4.801304 4.530321 3.132518 5.948541 4.216381 6.204251 2.373873 0.000000 5.111915 5.379244 7.870061 9.171800 2.491478 3.587230 5.659736 2.334714 4.807762 3.720613 6.773313 6.516840 4.876732 7.811155 6.438269 8.004253 1.492642 2.370064 0.000000 4.745866 4.910002 7.744935 8.723826 3.585556 2.482864 5.347477 2.329966 4.732018 3.743774 6.264788 5.869568 4.540656 7.199264 5.498028 7.639448 2.360691 1.496764 1.415785 0.000000 6.345845 6.714964 9.157839 10.543031 3.202253 4.875118 7.036839 3.712872 6.112905 5.052144 8.158594 7.846506 6.253447 9.083848 7.748029 9.362049 2.624466 3.709725 1.403101 2.459845 0.000000 5.739066 5.938481 8.938967 9.739515 4.876729 3.181959 6.521487 3.706754 5.992044 5.087072 7.285659 6.727877 5.715552 7.990135 6.099395 8.720602 3.700298 2.624633 2.458210 1.402667 2.880899 0.000000 7.115936 7.499770 10.192321 11.403604 4.589470 5.255139 7.966896 4.690054 7.131962 6.110868 8.968825 8.507740 7.151792 9.723906 8.183932 10.267985 3.856645 4.275635 2.412316 2.798742 1.418865 2.470107 0.000000 6.857554 7.169706 10.096112 11.046082 5.265126 4.571413 7.747812 4.687434 7.081163 6.124902 8.590685 8.022087 6.926391 9.239067 7.465636 9.985921 4.268699 3.859402 2.797052 2.412656 2.469438 1.419107 1.418395 0.000000 2.476088 4.201379 2.703051 4.666541 4.058754 4.717652 2.185494 3.386495 1.097952 2.287767 3.094040 3.472006 2.989793 4.311841 4.668126 3.430178 4.105261 4.431293 5.384789 5.536278 6.588771 6.840165 7.717083 7.823939 0.000000 3.909268 3.117164 4.651818 6.204421 2.466653 4.024553 2.788624 2.059469 2.225626 1.105352 4.232474 4.847057 2.248940 6.130453 5.471479 5.024871 2.555961 3.397813 3.969808 4.328057 5.159741 5.716092 6.366418 6.596003 2.458699 0.000000 3.724695 3.063683 3.299108 2.603526 6.933047 4.302700 2.095038 4.981688 3.403473 4.038317 1.103761 2.210412 2.809041 3.202185 2.545490 2.124619 6.371534 5.056781 7.200185 6.547533 8.601769 7.465975 9.322765 8.827564 4.078693 4.792235 0.000000 2.986242 6.100422 2.850962 3.088026 7.633028 5.989348 3.867177 6.177964 3.891737 5.391816 2.903729 2.203263 5.192772 1.103094 3.518878 2.629494 7.257389 6.420215 8.083528 7.649897 9.329099 8.553774 10.085777 9.741500 3.964303 6.089908 3.690889 0.000000 3.030119 6.418925 4.439941 4.310115 7.976547 5.498417 4.554147 6.241537 4.534875 5.815969 3.581963 2.180121 5.618760 1.103710 2.764007 3.925717 7.355984 6.095769 7.872377 7.202191 9.068162 7.854305 9.593962 9.051608 4.931709 6.717291 4.110020 1.784007 0.000000 3.850863 5.994012 3.805074 2.840182 8.562156 5.921733 4.237938 6.728265 4.748601 6.007925 2.889377 2.185729 5.386860 1.106167 2.830818 2.879824 7.993754 6.668609 8.674420 7.978797 9.980748 8.721195 10.586191 10.023444 5.132382 6.845883 3.135617 1.796905 1.787346 0.000000 3.001817 5.112332 5.485344 5.254254 7.177736 3.450716 4.159808 5.009088 4.332581 4.981176 3.535691 2.186280 4.610829 2.812344 1.104042 4.701029 6.244521 4.355852 6.437918 5.431753 7.653596 5.855242 7.955816 7.164769 5.201933 6.065228 3.636466 3.804747 2.570939 3.215133 0.000000 3.059989 3.406218 5.078837 4.900834 6.302761 2.299682 3.050587 3.977727 3.584459 3.829718 2.762732 2.202012 3.119634 3.517721 1.101535 4.228443 5.362174 3.367777 5.692172 4.691082 7.019631 5.303603 7.439816 6.703538 4.614775 4.903250 2.605578 4.376401 3.787285 3.835667 1.776965 0.000000 3.863131 4.615402 5.053545 4.159123 7.901531 4.092299 3.875812 5.660597 4.626854 5.275558 2.868688 2.182002 4.386390 2.782266 1.107866 3.916390 7.048420 5.154281 7.443265 6.450647 8.761289 6.978920 9.157029 8.368814 5.473951 6.291021 2.491246 3.818229 3.075451 2.608386 1.790537 1.803949 0.000000 4.623635 5.836777 0.996118 2.404905 7.517564 7.208957 3.702521 6.627905 4.025320 5.330951 3.298022 4.129203 5.014279 4.004056 5.562223 1.966428 7.569012 7.400770 8.813642 8.728008 10.079795 9.927896 11.140824 11.073386 3.536003 5.499281 4.045232 3.253706 4.975545 4.207433 6.297421 5.984864 5.776706 0.000000 6.877056 7.281477 9.461203 11.021194 3.064109 5.763835 7.507345 4.250509 6.491270 5.442184 8.709782 8.483414 6.764205 9.685361 8.539973 9.808059 2.930473 4.545011 2.177425 3.452791 1.094328 3.975172 2.200196 3.468424 6.806664 5.342586 9.224536 9.822581 9.708424 10.617970 8.488616 7.844953 9.572242 10.338232 0.000000 5.864829 5.977709 9.085814 9.633095 5.761570 3.036217 6.638492 4.241375 6.290236 5.499431 7.220972 6.579207 5.867602 7.807294 5.724000 8.706007 4.534632 2.926445 3.451246 2.176528 3.975189 1.094343 3.469022 2.200530 7.230274 6.260478 7.279003 8.490802 7.623339 8.443837 5.414154 4.933101 6.501220 10.076680 5.069420 0.000000 8.121633 8.552261 11.201848 12.470241 5.356119 6.344404 9.026272 5.728380 8.147441 7.130062 10.044208 9.566278 8.211915 10.750056 9.251276 11.323398 4.782716 5.369592 3.409761 3.893693 2.179337 3.454022 1.095096 2.175756 8.676431 7.312322 10.413830 11.088812 10.584333 11.631127 8.984552 8.522183 10.226877 12.137641 2.535061 4.365885 0.000000 7.721513 8.039651 11.047930 11.891636 6.355027 5.333804 8.684928 5.724728 8.069407 7.151311 9.445873 8.798550 7.865272 9.970798 8.114263 10.871392 5.362580 4.783827 3.892048 3.409796 3.453406 2.179338 2.175627 1.095133 8.843146 7.661578 9.626045 10.534478 9.709164 10.719747 7.727392 7.371285 8.962359 12.028944 4.365357 2.535110 2.491802 0.000000 C16H14N2O5S 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 0 332.2465999999998 AuxInfo=1/0/N:14,15,23,24,21,22,19,20,10,11,17,18,13,9,16,12,8,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,19.1,20.1,21.1,23.1/rA:38SO1OO1O1O1NNCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s8s9;s7;s1s11;s2s7s10;s12;s12;s3s4s11;s5s8;s6s8;s17;s18s19;s19;s20;s21;s22s23;s9;s10;s11;s14;s14;s14;s15;s15;s15;s3;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5346045 0.1299438 0.1224261 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= 15576 NPrTT= 79946 LenC2= 13270 LenP2D= 41627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.59D-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= 263 263 263 263 263 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1499.83405879092 -1499.28506931299 0.548989477936 -1500.00015192663 -0.715082613643 -1500.33543800095 -0.335286074318 -1500.33528297951 0.000155021433 -1500.35955600010 -0.024273020587 -1500.36227459391 -0.002718593810 -1500.36240282201 -0.000128228095 -1500.36241794437 -0.000015122364 -1500.36242150014 -0.000003555764 -1500.36265207436 -0.000230574229 -1500.36265027352 0.000001800843 -1500.36265290235 -0.000002628825 -1500.36265292451 -0.000000022161 -1500.36265308931 -0.000000164801 -1500.36265309526 -0.000000005949 -1500.36265309595 -0.000000000689 -1500.36265309611 -0.000000000163 -1500.36265309608 0.000000000031 -1500.36265310 19 1.494255752876e+03 -8.005560674841e+03 2.768626316396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741270958. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.06D+02 1.32D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.47D+02 3.83D+00. 114 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.06D+00 1.08D-01. 114 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 7.58D-04 2.73D-03. 100 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.65D-07 2.74D-05. 20 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.46D-11 2.97D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.61D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 579 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.835 2.052 203.948 16.126 18.912 152.564 484.297 29.002 463.187 63.555 90.038 324.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4394.300S 2017-10-16T23:39:58.000+02:00 -88.08557 -18.83020 -18.78624 -18.78370 -18.78081 -18.76739 -14.07347 -14.05360 -10.05675 -10.03951 -10.03934 -10.02476 -9.98358 -9.98091 -9.97820 -9.97312 -9.95103 -9.95040 -9.94590 -9.94536 -9.94428 -9.94398 -9.90216 -9.89134 -7.68630 -5.70962 -5.70554 -5.69496 -1.03697 -1.00102 -0.98327 -0.97875 -0.95700 -0.91989 -0.89786 -0.82022 -0.78150 -0.74812 -0.72204 -0.71800 -0.67590 -0.66387 -0.63583 -0.62975 -0.61021 -0.58011 -0.57927 -0.56935 -0.54693 -0.51681 -0.51373 -0.48879 -0.47278 -0.46336 -0.45401 -0.44550 -0.44304 -0.43353 -0.42743 -0.42146 -0.42029 -0.41351 -0.40218 -0.39661 -0.38888 -0.38665 -0.38012 -0.37567 -0.36772 -0.36201 -0.35702 -0.35455 -0.35145 -0.34346 -0.34214 -0.34022 -0.33676 -0.32011 -0.31278 -0.29505 -0.28843 -0.26983 -0.26408 -0.25947 -0.25926 -0.25495 -0.23887 -0.23187 -0.22607 -0.20025 -0.13212 -0.08791 -0.07533 -0.05373 -0.02991 -0.02888 -0.00636 0.00108 0.02051 0.06845 0.07626 0.08173 0.08514 0.09136 0.09427 0.10080 0.10302 0.10618 0.11353 0.11579 0.11621 0.12284 0.12703 0.13180 0.14210 0.15111 0.15746 0.16212 0.16332 0.17440 0.18055 0.18522 0.19343 0.19444 0.20322 0.20804 0.21721 0.21838 0.22720 0.22935 0.24104 0.24273 0.24927 0.25708 0.25861 0.26938 0.27273 0.28149 0.28273 0.28707 0.29068 0.30493 0.30742 0.31480 0.31615 0.32573 0.32733 0.33630 0.33681 0.34237 0.34624 0.34798 0.35435 0.35841 0.36397 0.37817 0.37886 0.38873 0.39108 0.40330 0.41307 0.41646 0.42208 0.42667 0.43254 0.43928 0.44645 0.45026 0.46189 0.46301 0.47501 0.49122 0.50394 0.50654 0.51058 0.52441 0.52990 0.54332 0.55577 0.56617 0.57945 0.58326 0.58729 0.59794 0.60588 0.61461 0.63905 0.65284 0.66030 0.67442 0.68522 0.69092 0.70006 0.71102 0.71865 0.72958 0.75232 0.76320 0.78136 0.78410 0.78944 0.79883 0.80879 0.82273 0.84367 0.84734 0.86460 0.88093 0.89452 0.89762 0.90314 0.92225 0.93410 0.95529 0.97228 0.97870 0.98438 0.99319 1.00219 1.02761 1.03165 1.04341 1.05694 1.07908 1.09442 1.10061 1.10171 1.12687 1.14435 1.15328 1.16355 1.17881 1.18710 1.19108 1.22984 1.23955 1.26281 1.31357 1.36282 1.40749 1.43275 1.52163 1.54423 1.65199 1.66843 1.70157 1.72276 1.74940 5.16056 5.19555 5.25665 7.48422 22.24098 22.37016 22.43607 22.45818 22.49966 22.52358 22.54592 22.55058 22.56938 22.58702 22.61874 22.64696 22.65740 22.66001 22.66354 22.76219 31.48055 31.50209 41.45064 41.52039 41.53196 41.53606 41.55581 191.73122 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 S O O O O O N N 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 0.198170 -0.163146 -0.402822 -0.218957 -0.197424 -0.188504 -0.094279 -0.254168 -0.448848 -0.142602 -0.172208 -0.112969 0.126626 -0.672184 -0.681242 0.176940 0.089620 0.137105 0.185065 0.178777 -0.350152 -0.346710 -0.210642 -0.208365 0.324688 0.286845 0.302970 0.241942 0.232789 0.234875 0.225951 0.299270 0.210669 0.388667 0.271010 0.271014 0.241182 0.241046 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 24 S O O O O O N N C C C C C C C C C C C C C C C C 0.198170 -0.163146 -0.014155 -0.218957 -0.197424 -0.188504 -0.094279 -0.254168 -0.124160 0.144242 0.130762 -0.112969 0.126626 0.037422 0.054649 0.176940 0.089620 0.137105 0.185065 0.178777 -0.079142 -0.075696 0.030540 0.032681 0.00000 -1.06878699e+00 6.11369783e-01 -1.27821126e+00 2.93834598e+02 2.05192170e+00 2.03947926e+02 1.61255552e+01 1.89120858e+01 1.52564051e+02 -13.5680 -7.7156 -3.1330 -0.0009 -0.0002 0.0006 26.1545 31.6762 49.7415 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0804 31.4194 49.7325 57.8409 78.7463 97.4758 103.3667 122.6474 140.1637 148.9197 174.7028 187.2846 213.8682 242.6600 246.7789 249.2091 262.5577 288.6059 300.3040 314.9973 331.7809 342.2346 372.7103 397.9482 412.2127 452.9520 455.8066 463.2603 496.9730 523.1616 524.1911 561.7688 571.6822 587.0766 610.6270 639.8933 656.5082 671.7166 681.7761 696.4360 717.2172 737.5013 780.1033 784.7626 797.0315 815.9177 841.6188 862.6672 889.8557 906.9933 909.2861 922.9805 949.1760 962.2450 976.0374 1007.9725 1008.0416 1008.6351 1036.0522 1066.2072 1074.5558 1080.7126 1085.7467 1120.9418 1147.7252 1171.0782 1172.7681 1174.4374 1189.0897 1198.6030 1222.3858 1238.8255 1256.7295 1278.6780 1284.8844 1315.1259 1328.7169 1353.8047 1370.2693 1386.9846 1408.3029 1417.6673 1454.4948 1454.8997 1456.2453 1469.4524 1472.3360 1489.4307 1615.4486 1618.9290 1636.0659 1661.1763 1683.2829 1740.2465 2977.7312 2986.2327 3035.0780 3062.3377 3075.3542 3083.9366 3097.4464 3102.5583 3112.6143 3141.5872 3155.0572 3166.6042 3176.2461 3508.0173 7.0875 6.4298 7.4994 10.6759 5.5279 7.2932 8.1079 8.3613 5.8910 5.8592 10.0795 8.7461 4.1998 6.5908 1.8011 4.1986 1.7159 1.2951 3.9728 3.6202 4.6681 6.0995 4.1673 4.3958 3.3527 4.8843 5.1376 9.0727 4.9667 5.3556 5.3361 7.5616 2.7791 5.1956 1.7036 6.1901 4.8108 5.8491 4.8016 4.7589 3.4992 6.2533 5.9781 4.8574 1.7736 5.6418 5.9822 5.5066 4.7300 1.4153 4.3187 2.3426 1.6020 4.0590 1.4131 1.3503 1.6015 1.8538 2.7640 3.6974 2.6415 3.8832 2.1275 1.7559 1.5638 1.2302 1.9413 2.2313 1.6989 2.1195 2.9752 1.2924 1.6027 3.3763 1.5172 2.3202 1.6641 8.2369 1.5251 1.1888 1.1820 6.2594 1.0977 2.2494 2.7955 1.0474 1.0499 1.0480 7.7491 7.6649 12.3712 8.8247 12.4598 12.8640 1.0392 1.0361 1.0833 1.0857 1.0958 1.0986 1.1005 1.0895 1.0996 1.0866 1.0907 1.0957 1.1004 1.0641 0.0028 0.0037 0.0109 0.0210 0.0202 0.0408 0.0510 0.0741 0.0682 0.0766 0.1813 0.1807 0.1132 0.2287 0.0646 0.1536 0.0697 0.0636 0.2111 0.2116 0.3028 0.4209 0.3411 0.4102 0.3356 0.5904 0.6289 1.1472 0.7227 0.8636 0.8639 1.4060 0.5351 1.0551 0.3743 1.4934 1.2217 1.5549 1.3150 1.3599 1.0605 2.0039 2.1435 1.7625 0.6638 2.2129 2.4966 2.4145 2.2068 0.6860 2.1038 1.1758 0.8503 2.2143 0.7932 0.8083 0.9588 1.1112 1.7480 2.4764 1.7971 2.6721 1.4777 1.2999 1.2137 0.9941 1.5731 1.8133 1.4153 1.7941 2.6193 1.1686 1.4914 3.2525 1.4757 2.3643 1.7310 8.8946 1.6872 1.3474 1.3812 7.4120 1.3682 2.8053 3.4928 1.3325 1.3410 1.3697 11.9148 11.8362 19.5103 14.3477 20.8006 22.9534 5.4288 5.4438 5.8795 5.9988 6.1065 6.1559 6.2207 6.1792 6.2765 6.3184 6.3969 6.4733 6.5410 7.7151 0.6905 0.1850 2.1857 1.2774 1.8957 1.1725 2.2305 0.8142 0.2920 0.9342 2.5841 0.2844 2.6253 0.3446 1.6935 0.6328 1.1196 0.0668 3.4541 2.4157 24.2805 2.8304 4.0369 5.1379 5.4291 0.0647 9.9788 3.8555 17.4647 1.5235 14.7298 1.7096 77.1317 20.0070 85.4586 27.6447 0.2738 8.5318 27.3616 4.3097 77.5430 14.6142 3.0766 1.8066 28.3167 1.0257 13.4453 23.8859 19.9383 0.6655 26.4862 13.0903 3.2687 23.8874 1.8131 0.0141 6.1065 10.9472 14.7393 102.6830 60.5649 40.1802 99.6854 77.2523 20.5894 10.3571 5.9514 11.2406 2.1637 14.3734 76.6947 19.4517 12.8199 25.8940 0.5248 18.6907 46.2263 398.1891 34.6381 18.3451 19.8268 4.7730 13.6869 7.5433 0.2802 9.8286 8.8473 32.0250 3.5106 38.4308 400.7881 252.9500 72.0925 411.4936 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