Gaussian 09 GINC-KIMIK2070 CBGUSER 000272101 EM64L-G09RevD.01 15-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 372.2673999999997 0 1 AuxInfo=1/0/N:26,27,19,18,13,24,25,17,16,10,15,20,21,12,11,14,22,23,8,9,5,6,7,3,4,2,1/E:(1,2)(6,7)(12,13)(17,18)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:41SOO1O1O1O1O1NNCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s2;s8;s1;s11;s10;s5s8s12;s2s13;s11;s12;s16;s17s18;;s20;s6s9s20;s7s9s21;s20;s21;s24;s25s26;s10;s10;s13;s13;s15;s15;s16;s17;s18;s19;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9602.inp" -scrdir="/scratch/" chk=000272101.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 000272101 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 32 16 16 16 16 16 16 14 14 12 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 31.9720718 15.9949146 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 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 0 2 2 0 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 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 R44 1 1 1 1 2 2 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 24 24 25 25 26 26 27 3 4 8 11 9 15 14 22 23 10 14 22 23 13 28 29 12 16 14 17 15 30 31 32 33 18 34 19 35 19 36 37 21 22 24 23 25 26 38 27 39 27 40 41 1.4355 1.4393 1.7513 1.7365 1.3753 1.4829 1.2077 1.1981 1.1988 1.4827 1.4135 1.4463 1.4453 1.533 1.1192 1.1139 1.4132 1.3797 1.5118 1.3838 1.5246 1.1137 1.1112 1.105 1.1015 1.4124 1.0922 1.4114 1.0927 1.3914 1.0911 1.0921 1.4239 1.5064 1.378 1.5057 1.378 1.4156 1.0909 1.4156 1.0909 1.3896 1.0912 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 3 3 3 4 4 8 9 1 1 10 2 2 22 8 8 8 13 13 28 1 1 12 11 11 14 10 10 10 15 15 30 5 5 8 2 2 2 13 13 32 11 11 18 12 12 19 16 16 19 17 17 18 21 21 22 20 20 23 6 6 9 7 7 9 20 20 26 21 21 27 24 24 27 25 25 26 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 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 25 25 25 26 26 26 27 27 27 4 8 11 8 11 11 15 10 14 14 22 23 23 13 28 29 28 29 29 12 16 16 14 17 17 15 30 31 30 31 31 8 12 12 13 32 33 32 33 33 18 34 34 19 35 35 19 36 36 18 37 37 22 24 24 23 25 25 9 20 20 9 21 21 26 38 38 27 39 39 27 40 40 26 41 41 118.722 108.8275 112.3578 108.8236 112.1484 92.7194 111.6533 124.1775 114.3196 121.3787 122.0382 122.2377 115.1105 112.5128 108.3436 108.6807 108.947 111.3965 106.7542 110.941 128.3853 120.6737 114.2254 121.0582 124.7163 113.0625 109.3188 110.5671 108.9715 109.9506 104.614 125.2149 126.9965 107.7829 100.5242 110.1109 108.1519 113.6384 113.8305 110.0502 118.6575 121.5953 119.7472 118.308 120.735 120.957 120.6009 119.2607 120.1384 120.7017 119.1708 120.1275 109.7549 121.1594 129.0857 109.6855 121.1778 129.1367 126.4441 130.8769 102.6745 126.253 130.9608 102.7735 117.7763 121.3905 120.8331 117.7691 121.3939 120.8371 121.061 118.8888 120.0502 121.0564 118.8878 120.0558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 11 11 3 3 4 4 8 8 15 15 9 9 9 1 1 1 14 14 14 1 1 10 10 2 2 23 23 2 2 22 22 8 8 8 28 28 28 29 29 29 1 1 16 16 1 1 12 12 11 11 17 17 11 11 14 14 10 10 10 30 30 30 31 31 31 11 11 34 34 12 12 35 35 16 16 36 36 22 22 24 24 21 21 24 24 21 21 22 22 20 20 25 25 20 20 23 23 20 20 38 38 21 21 39 39 24 24 40 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 8 8 8 8 8 8 11 11 11 11 11 11 9 9 15 15 15 10 10 10 10 10 10 14 14 14 14 22 22 22 22 23 23 23 23 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 10 14 10 14 10 14 12 16 12 16 12 16 22 23 13 32 33 13 28 29 13 28 29 5 12 5 12 6 20 6 20 7 21 7 21 15 30 31 15 30 31 15 30 31 14 17 14 17 18 34 18 34 5 8 5 8 19 35 19 35 2 32 33 2 32 33 2 32 33 19 36 19 36 18 37 18 37 17 37 17 37 23 25 23 25 6 9 6 9 26 38 26 38 7 9 7 9 27 39 27 39 27 40 27 40 26 41 26 41 25 41 25 41 -68.2564 115.7576 62.4849 -113.5011 177.0011 1.0151 -112.1763 67.8413 111.0681 -68.9144 -0.5297 179.4879 -97.883 91.539 171.9559 51.8017 -68.4814 -90.6977 148.7903 33.1519 85.0174 -35.4946 -151.133 179.6807 -1.1375 3.5701 -177.248 9.1429 -171.5659 -179.6534 -0.3622 -9.6741 171.5091 179.1416 0.3248 75.6944 -162.7264 -48.0748 -164.1415 -42.5623 72.0893 -46.6349 74.9443 -170.4041 -0.0294 -179.9372 179.9546 0.0467 179.9309 -0.0428 -0.05 179.9763 179.9022 0.7392 -0.1938 -179.3569 -0.0058 179.9408 -179.9035 0.0431 162.2787 -80.1362 46.9091 40.5041 158.0892 -74.8655 -73.614 43.9711 171.0164 0.014 -179.9435 179.9882 0.0307 -0.0302 179.9443 -179.9767 -0.0022 0.0265 -179.9478 179.9836 0.0093 -0.0669 -179.9567 179.8865 -0.0033 179.4936 0.2477 -0.4551 -179.7009 0.0633 -179.9495 -179.9932 -0.006 -178.8803 -0.1439 0.9982 179.7346 -0.0615 179.9477 -179.9278 0.0814 -0.0585 179.9431 179.9543 -0.0441 0.0662 -179.9404 -179.943 0.0504 -0.0064 -179.9997 179.992 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 246 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 41 41 41 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= 18915 NPrTT= 97628 LenC2= 14723 LenP2D= 44957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.72D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00200 0.00345 0.00576 0.00919 0.01034 0.01043 0.01167 0.01237 0.01319 0.01494 0.01603 0.01613 0.01697 0.01777 0.01990 0.02015 0.02048 0.02066 0.02067 0.02077 0.02126 0.02131 0.02180 0.02199 0.02207 0.02223 0.03509 0.03613 0.03780 0.04350 0.04688 0.05125 0.05369 0.05572 0.05876 0.08360 0.09414 0.09710 0.10316 0.10893 0.11103 0.12014 0.12635 0.13124 0.13215 0.15951 0.15991 0.15999 0.16000 0.16000 0.16000 0.16001 0.16180 0.18944 0.21259 0.22000 0.22007 0.22333 0.22638 0.22719 0.23869 0.23948 0.24523 0.24661 0.24804 0.24954 0.24996 0.25001 0.25012 0.25043 0.25588 0.26343 0.27354 0.29040 0.30129 0.30578 0.31002 0.31404 0.31742 0.32138 0.32225 0.32443 0.32718 0.33515 0.33905 0.34498 0.34561 0.34574 0.34676 0.34682 0.34692 0.34703 0.34712 0.35557 0.36498 0.37646 0.38207 0.38733 0.39821 0.40801 0.41174 0.41492 0.42796 0.43786 0.46049 0.46139 0.46984 0.47827 0.48597 0.48956 0.51211 0.60618 0.95750 1.00693 1.01620 1.05465 RFO step: Lambda=-4.52657329D-08. 1 2 0.00061423 0.00000022 0.00000048 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 R44 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 A75 A76 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 3.06316 3.06588 3.59127 3.56051 2.67315 2.84843 2.38766 2.36308 2.36482 2.78269 2.63356 2.70964 2.70760 2.91958 2.08957 2.09266 2.65525 2.63964 2.83799 2.66412 2.88896 2.09090 2.08654 2.08696 2.09059 2.68142 2.06674 2.67239 2.06852 2.67763 2.06845 2.06835 2.68095 2.83500 2.64978 2.83490 2.65050 2.68275 2.06822 2.68276 2.06820 2.67870 2.06969 2.06968 2.06079 1.90381 1.99834 1.93670 1.95287 1.54198 1.93055 2.10194 1.98216 2.18560 2.13868 2.14578 1.99041 1.98124 1.86442 1.88480 1.90592 1.94597 1.87702 1.92225 2.18594 2.17485 2.04229 2.06705 2.17381 1.97168 1.88352 1.90946 1.90626 1.91550 1.87470 2.15859 2.18979 1.93473 1.82258 1.90300 1.89239 1.96572 1.96043 1.91563 2.02954 2.13503 2.11861 2.07529 2.07484 2.13305 2.10764 2.08268 2.09287 2.11199 2.08667 2.08452 1.90646 2.11898 2.25774 1.90488 2.11812 2.26018 2.20138 2.27107 1.81072 2.19821 2.27274 1.81218 2.05298 2.10636 2.12385 2.05300 2.10683 2.12336 2.11147 2.08840 2.08332 2.11182 2.08794 2.08343 -0.99709 1.97770 1.30228 -2.00611 -3.01122 -0.03643 -1.91588 1.24371 1.96278 -1.16081 0.00848 -3.11512 -1.71107 1.57701 3.06663 0.96182 -1.12319 -1.80477 2.37675 0.36221 1.52420 -0.57746 -2.59200 -3.07713 0.05250 -0.11168 3.01794 0.12572 -3.02136 3.13278 -0.01430 -0.13025 3.02143 -3.13669 0.01499 1.16672 -3.00720 -0.97262 -3.03842 -0.92915 1.10543 -0.96670 1.14257 -3.10604 0.01944 -3.12969 -3.14002 -0.00596 3.12731 -0.01431 0.00626 -3.13537 3.08159 -0.04778 -0.05196 3.10187 0.00232 -3.14043 3.13576 -0.00699 -3.13986 -1.07744 1.09629 1.04704 3.10945 -1.00000 -1.00389 1.05852 -3.05093 -0.00310 3.13909 3.13852 -0.00247 0.00047 3.14061 -3.13993 0.00022 -0.00005 -3.14019 3.14094 0.00079 0.00119 -3.13897 3.14046 0.00030 -3.13989 0.00750 0.00427 -3.13153 0.00162 -3.14057 3.14038 -0.00181 -3.14028 -0.00939 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0.00004 -0.00001 -0.00003 0.00004 0.00030 -0.00004 0.00035 0.00000 0.00025 -0.00009 0.00007 0.00011 0.00003 0.00007 0.00002 0.00007 0.00019 0.00030 0.00005 0.00006 0.00008 0.00022 0.00030 0.00034 0.00061 0.00069 0.00073 0.00011 0.00014 -0.00026 -0.00023 -0.00023 0.00003 -0.00033 -0.00007 0.00027 -0.00007 0.00036 0.00002 -0.00023 -0.00028 -0.00026 -0.00032 -0.00037 -0.00036 -0.00035 -0.00040 -0.00038 0.00006 0.00005 0.00001 0.00000 -0.00006 -0.00006 -0.00001 0.00000 -0.00010 -0.00013 -0.00009 -0.00012 0.00001 0.00001 0.00000 0.00000 -0.00018 -0.00023 -0.00021 -0.00015 -0.00020 -0.00018 -0.00013 -0.00018 -0.00015 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00007 -0.00003 -0.00002 0.00037 0.00009 0.00031 0.00004 0.00004 -0.00004 0.00011 0.00002 -0.00032 0.00004 -0.00033 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00005 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 0.00004 0.00002 0.00016 -0.00010 0.00005 -0.00001 -0.00007 -0.00008 0.00009 0.00006 0.00008 0.00012 -0.00014 0.00000 -0.00002 0.00001 0.00003 0.00011 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00005 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00006 0.00001 0.00006 0.00001 0.00001 0.00001 0.00001 0.00008 0.00000 0.00004 -0.00003 -0.00007 -0.00004 -0.00005 0.00001 0.00006 -0.00003 0.00008 -0.00010 0.00000 0.00014 -0.00008 0.00001 -0.00008 0.00002 -0.00002 0.00004 -0.00001 -0.00003 -0.00004 0.00003 0.00000 0.00013 -0.00001 -0.00001 -0.00011 -0.00008 0.00008 -0.00001 0.00002 -0.00001 -0.00009 -0.00005 0.00001 0.00016 0.00001 -0.00004 0.00001 0.00005 -0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00005 -0.00003 -0.00001 0.00003 0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00004 -0.00004 0.00001 0.00005 -0.00006 0.00001 0.00006 -0.00007 -0.00001 -0.00006 0.00008 -0.00002 -0.00006 0.00008 -0.00011 0.00012 -0.00003 0.00020 -0.00013 0.00010 -0.00007 -0.00005 -0.00015 -0.00013 -0.00009 -0.00007 0.00049 0.00063 0.00017 0.00006 0.00013 0.00077 0.00084 0.00090 0.00051 0.00058 0.00064 -0.00008 -0.00008 0.00016 0.00016 -0.00005 -0.00019 -0.00018 -0.00033 0.00032 0.00010 0.00044 0.00023 -0.00033 -0.00039 -0.00031 -0.00039 -0.00046 -0.00037 -0.00045 -0.00052 -0.00043 0.00006 0.00005 0.00004 0.00003 -0.00007 -0.00005 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00062 -0.00065 -0.00058 -0.00061 -0.00064 -0.00057 -0.00060 -0.00064 -0.00056 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00018 -0.00013 -0.00009 -0.00004 0.00015 0.00030 0.00005 0.00020 0.00006 -0.00006 0.00016 0.00005 -0.00025 -0.00002 -0.00030 -0.00007 0.00001 0.00000 0.00007 0.00006 -0.00004 -0.00005 0.00007 0.00006 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 3.06320 3.06593 3.59129 3.56067 2.67305 2.84848 2.38765 2.36301 2.36474 2.78278 2.63362 2.70972 2.70772 2.91944 2.08956 2.09263 2.65526 2.63967 2.83809 2.66410 2.88900 2.09091 2.08653 2.08696 2.09062 2.68146 2.06675 2.67244 2.06853 2.67764 2.06846 2.06835 2.68093 2.83503 2.64978 2.83491 2.65050 2.68281 2.06823 2.68282 2.06821 2.67871 2.06969 2.06969 2.06087 1.90380 1.99838 1.93666 1.95279 1.54193 1.93049 2.10195 1.98221 2.18557 2.13876 2.14568 1.99042 1.98137 1.86434 1.88481 1.90584 1.94599 1.87700 1.92230 2.18593 2.17481 2.04226 2.06709 2.17381 1.97181 1.88351 1.90944 1.90616 1.91542 1.87479 2.15858 2.18982 1.93472 1.82249 1.90295 1.89240 1.96588 1.96044 1.91559 2.02955 2.13508 2.11856 2.07530 2.07482 2.13306 2.10765 2.08262 2.09292 2.11196 2.08667 2.08456 1.90649 2.11899 2.25770 1.90492 2.11812 2.26014 2.20137 2.27111 1.81069 2.19822 2.27278 1.81214 2.05299 2.10641 2.12379 2.05301 2.10688 2.12329 2.11145 2.08834 2.08339 2.11180 2.08788 2.08350 -0.99720 1.97782 1.30225 -2.00591 -3.01135 -0.03633 -1.91595 1.24367 1.96262 -1.16095 0.00839 -3.11518 -1.71058 1.57764 3.06679 0.96188 -1.12305 -1.80400 2.37759 0.36311 1.52471 -0.57689 -2.59137 -3.07721 0.05241 -0.11152 3.01810 0.12567 -3.02155 3.13259 -0.01463 -0.12993 3.02154 -3.13625 0.01522 1.16639 -3.00759 -0.97293 -3.03881 -0.92961 1.10505 -0.96715 1.14205 -3.10647 0.01950 -3.12964 -3.13997 -0.00593 3.12725 -0.01436 0.00621 -3.13539 3.08160 -0.04776 -0.05193 3.10189 0.00233 -3.14041 3.13575 -0.00699 -3.14047 -1.07809 1.09571 1.04643 3.10881 -1.00057 -1.00450 1.05788 -3.05150 -0.00309 3.13911 3.13852 -0.00247 0.00044 3.14059 -3.13997 0.00019 -0.00003 -3.14019 3.14095 0.00080 0.00101 -3.13910 3.14037 0.00026 -3.13974 0.00780 0.00432 -3.13133 0.00167 -3.14063 3.14054 -0.00176 -3.14053 -0.00941 -0.00058 3.13055 -0.00204 3.14051 3.14136 0.00073 -0.00181 3.13965 3.14050 -0.00122 0.00189 -3.13977 -3.14067 0.00085 0.00003 -3.14149 -3.14144 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.002785 0.000614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.814474e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 24 24 25 25 26 26 27 3 4 8 11 9 15 14 22 23 10 14 22 23 13 28 29 12 16 14 17 15 30 31 32 33 18 34 19 35 19 36 37 21 22 24 23 25 26 38 27 39 27 40 41 1.621 1.6224 1.9004 1.8841 1.4146 1.5073 1.2635 1.2505 1.2514 1.4725 1.3936 1.4339 1.4328 1.545 1.1058 1.1074 1.4051 1.3968 1.5018 1.4098 1.5288 1.1065 1.1041 1.1044 1.1063 1.4189 1.0937 1.4142 1.0946 1.4169 1.0946 1.0945 1.4187 1.5002 1.4022 1.5002 1.4026 1.4196 1.0945 1.4197 1.0944 1.4175 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A75 A76 3 3 3 4 4 8 9 1 1 10 2 2 22 8 8 8 13 13 28 1 1 12 11 11 14 10 10 10 15 15 30 5 5 8 2 2 2 13 13 32 11 11 18 12 12 19 16 16 19 17 17 18 21 21 22 20 20 23 6 6 9 7 7 9 20 20 26 21 21 27 24 24 27 25 25 26 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 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 25 25 25 26 26 26 27 27 27 4 8 11 8 11 11 15 10 14 14 22 23 23 13 28 29 28 29 29 12 16 16 14 17 17 15 30 31 30 31 31 8 12 12 13 32 33 32 33 33 18 34 34 19 35 35 19 36 36 18 37 37 22 24 24 23 25 25 9 20 20 9 21 21 26 38 38 27 39 39 27 40 40 26 41 41 118.0745 109.0801 114.4964 110.9647 111.891 88.3489 110.6122 120.4322 113.5693 125.2255 122.5375 122.944 114.0423 113.5165 106.8233 107.9912 109.201 111.4959 107.5454 110.1369 125.245 124.6095 117.0148 118.4335 124.5502 112.9691 107.9177 109.4038 109.2209 109.75 107.4126 123.678 125.466 110.8521 104.426 109.034 108.426 112.6275 112.3244 109.7575 116.284 122.3283 121.3877 118.9055 118.8797 122.2148 120.7588 119.3288 119.9124 121.0079 119.5576 119.4344 109.2322 121.4089 129.3588 109.1415 121.3594 129.499 126.1297 130.1226 103.7469 125.9483 130.2184 103.8303 117.627 120.6854 121.6876 117.6281 120.7122 121.6597 120.9783 119.6565 119.3652 120.9982 119.6303 119.3715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 11 11 3 3 4 4 8 8 15 15 9 9 9 1 1 1 14 14 14 1 1 10 10 2 2 23 23 2 2 22 22 8 8 8 28 28 28 29 29 29 1 1 16 16 1 1 12 12 11 11 17 17 11 11 14 14 10 10 10 30 30 30 31 31 31 11 11 34 34 12 12 35 35 16 16 36 36 22 22 24 24 21 21 24 24 21 21 22 22 20 20 25 25 20 20 23 23 20 20 38 38 21 21 39 39 24 24 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 8 8 8 8 8 8 11 11 11 11 11 11 9 9 15 15 15 10 10 10 10 10 10 14 14 14 14 22 22 22 22 23 23 23 23 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 10 14 10 14 10 14 12 16 12 16 12 16 22 23 13 32 33 13 28 29 13 28 29 5 12 5 12 6 20 6 20 7 21 7 21 15 30 31 15 30 31 15 30 31 14 17 14 17 18 34 18 34 5 8 5 8 19 35 19 35 2 32 33 2 32 33 2 32 33 19 36 19 36 18 37 18 37 17 37 17 37 23 25 23 25 6 9 6 9 26 38 26 38 7 9 7 9 27 39 27 39 27 40 27 40 26 41 26 41 25 41 25 -57.1293 113.3139 74.6152 -114.9417 -172.5302 -2.0871 -109.7718 71.2596 112.4589 -66.5097 0.4857 -178.483 -98.0373 90.3558 175.7048 55.1085 -64.3539 -103.4058 136.1775 20.7528 87.3304 -33.0863 -148.5109 -176.3063 3.0078 -6.399 172.9151 7.2031 -173.1111 179.4948 -0.8193 -7.463 173.1153 -179.7193 0.8591 66.8481 -172.2996 -55.727 -174.0886 -53.2363 63.3363 -55.3878 65.4645 -177.9629 1.1138 -179.3182 -179.9096 -0.3417 179.1819 -0.8197 0.3585 -179.6432 176.5619 -2.7373 -2.9769 177.7239 0.133 -179.9333 179.6657 -0.4006 -179.9006 -61.7329 62.8127 59.991 178.1586 -57.2958 -57.5189 60.6488 -174.8056 -0.1778 179.8566 179.8238 -0.1418 0.0269 179.9439 -179.9045 0.0125 -0.0028 -179.9198 179.9626 0.0455 0.0682 -179.8495 179.9352 0.0174 -179.9023 0.4295 0.2445 -179.4237 0.0928 -179.9414 179.9303 -0.1038 -179.9246 -0.5378 -0.0156 179.3712 -0.1177 179.9377 179.983 0.0384 -0.1012 179.8919 179.9333 -0.0736 0.1083 -179.8957 -179.9476 0.0484 0.0008 -179.9952 -179.9924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.2673999999997 AuxInfo=1/0/N:26,27,19,18,13,24,25,17,16,10,15,20,21,12,11,14,22,23,8,9,5,6,7,3,4,2,1/E:(1,2)(6,7)(12,13)(17,18)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:41SOO1O1O1O1O1NNCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s2;s8;s1;s11;s10;s5s8s12;s2s13;s11;s12;s16;s17s18;;s20;s6s9s20;s7s9s21;s20;s21;s24;s25s26;s10;s10;s13;s13;s15;s15;s16;s17;s18;s19;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.097963 0.000000 1.435492 5.941235 0.000000 1.439254 4.326692 2.473418 0.000000 3.832072 5.650285 4.670139 4.653876 0.000000 6.187704 2.899590 7.361519 5.067134 6.824109 0.000000 6.591926 2.900012 6.963447 5.678100 8.116615 4.674705 0.000000 1.751258 4.515495 2.598099 2.600936 2.329232 5.993607 6.486876 0.000000 5.727929 1.375314 6.557689 4.673994 6.812868 2.363445 2.361137 5.502165 0.000000 2.860511 3.711257 3.376782 3.333184 2.896273 5.811116 5.569769 1.482680 4.870946 0.000000 1.736536 6.291132 2.640577 2.640365 3.608447 6.866354 8.123413 2.524091 6.931986 3.984147 0.000000 2.601327 6.337680 3.549418 3.540615 2.437512 6.969232 8.526005 2.364084 7.174287 3.784572 1.413201 0.000000 3.671252 2.312849 4.484651 3.564320 3.519365 4.483299 4.636337 2.507795 3.580913 1.533006 4.755779 4.538326 0.000000 2.665302 5.379635 3.584336 3.569581 1.207690 6.483869 7.669978 1.413519 6.413742 2.525650 2.456829 1.511804 3.322162 0.000000 3.642533 1.482853 4.460999 2.975731 4.723717 3.598037 3.494891 3.189570 2.365453 2.550653 4.945121 5.116013 1.524642 4.232166 0.000000 2.809768 7.401640 3.421175 3.426831 4.832298 7.629256 9.095698 3.895670 7.883466 5.340221 1.379743 2.426985 6.058586 3.751605 6.080746 0.000000 3.928258 7.481161 4.795547 4.786275 3.031604 7.814222 9.806149 3.691775 8.306615 5.042627 2.435162 1.383839 5.715752 2.565835 6.358463 2.831009 0.000000 4.073542 8.415580 4.708117 4.709357 5.156206 8.416912 10.323630 4.824072 8.940632 6.305575 2.401616 2.778143 6.996040 4.284660 7.170843 1.412414 2.435860 0.000000 4.504400 8.449026 5.263879 5.258900 4.429304 8.498979 10.637468 4.743603 9.125981 6.182964 2.782421 2.399914 6.851728 3.830017 7.287229 2.435497 1.411429 1.391380 0.000000 7.328805 3.632009 8.209428 6.034848 8.723984 2.463122 3.566964 7.425257 2.305939 7.031045 8.358925 8.748001 5.774320 8.248699 4.487978 9.054538 9.763116 10.051726 10.371658 0.000000 7.438249 3.632902 8.105964 6.201341 9.056462 3.567458 2.463899 7.552714 2.306149 6.973128 8.698256 9.160725 5.812391 8.555084 4.464932 9.461074 10.298368 10.582131 10.958638 1.423861 0.000000 6.272690 2.468559 7.282126 5.084928 7.288196 1.198055 3.583706 6.164418 1.446328 5.796122 7.216621 7.452790 4.471718 6.883293 3.331783 8.018763 8.440622 8.956059 9.143640 1.506445 2.397237 0.000000 6.488292 2.470005 7.079225 5.415752 7.952313 3.583893 1.198772 6.423261 1.445274 5.674080 7.872658 8.257975 4.554752 7.496003 3.277037 8.785010 9.467246 9.946964 10.248981 2.395619 1.505725 2.440249 0.000000 8.352537 4.949174 9.278180 6.998241 9.793437 3.163539 4.830929 8.559238 3.661110 8.286065 9.243622 9.668340 7.035217 9.301349 5.764422 9.801902 10.590878 10.724512 11.086190 1.377984 2.440623 2.604956 3.706082 0.000000 8.543942 4.950405 9.094192 7.283741 10.379917 4.831075 3.165613 8.779539 3.661343 8.187396 9.850358 10.405326 7.097588 9.839665 5.728405 10.542492 11.561125 11.701364 12.164087 2.440871 1.378017 3.707666 2.604879 2.850251 0.000000 9.366538 5.992420 10.167023 7.986104 11.051856 4.548849 5.215401 9.677604 4.637421 9.347906 10.354116 10.876625 8.145197 10.516562 6.801653 10.867817 11.846010 11.850857 12.302102 2.391849 2.774636 3.845800 4.263131 1.415616 2.442216 0.000000 9.450382 5.992942 10.085707 8.109665 11.309835 5.214568 4.550643 9.773388 4.637541 9.305460 10.623411 11.203327 8.171566 10.752786 6.786839 11.200725 12.280370 12.293264 12.789103 2.774893 2.391766 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0.85901 0.96206 1.01364 1.22139 1.15984 1.02703 0.43030 0.40668 0.28448 1.13253 0.85904 0.95753 1.02170 1.01719 1.15984 1.23745 0.27525 0.42116 0.43493 1.13245 0.85920 0.97486 0.83630 1.16867 1.16065 1.07855 0.38858 0.33000 0.24984 1.13245 0.85918 0.97786 0.82856 1.17520 1.18635 1.04518 0.32790 0.35168 0.26110 1.13245 0.85919 0.97733 0.82936 1.23735 1.08133 1.08865 0.39550 0.23690 0.31007 1.15930 0.83087 0.81186 0.80105 1.06601 1.00449 0.98961 0.32964 0.29440 0.22281 1.15934 0.83083 0.83843 0.70714 0.96859 0.98143 1.06927 0.20637 0.16984 0.26518 1.17433 0.81426 0.73166 0.65128 0.85737 0.81254 0.95424 0.09653 0.10748 0.17811 1.17416 0.81371 0.74904 0.54499 0.86400 0.91991 0.90832 0.07828 0.03530 -0.00402 1.17432 0.81379 0.75392 0.48955 0.86722 0.87470 0.88075 0.04293 0.04683 -0.14666 1.17425 0.81420 0.72594 0.62373 0.86607 0.91782 0.89534 0.06739 0.17102 0.13802 1.17445 0.81393 0.79090 0.14665 0.81612 0.87420 0.83540 0.12681 0.10855 0.06501 1.17445 0.81407 0.75325 0.64033 0.72243 0.97834 0.88292 0.01576 0.18200 0.11058 1.17436 0.81406 0.75616 0.53005 0.84097 0.86864 0.91578 0.09580 0.04980 0.19308 1.17437 0.81400 0.75657 0.55259 0.83595 0.87441 0.91297 0.12621 0.10379 0.18018 1.17441 0.81413 0.76057 0.51359 0.83677 0.89410 0.88218 0.11985 0.17125 0.03920 1.17441 0.81411 0.76069 0.52227 0.85229 0.87154 0.88726 0.19049 0.07149 0.05903 1.17430 0.81378 0.75196 0.48928 0.87255 0.90496 0.85148 0.03989 -0.07689 0.01386 1.17430 0.81378 0.75194 0.48820 0.89189 0.87130 0.86623 0.00789 -0.03678 0.00047 1.17448 0.81389 0.79263 0.19142 0.87825 0.82161 0.81634 0.14029 0.13344 0.11521 1.17448 0.81389 0.79260 0.19421 0.84783 0.86896 0.79979 0.16097 0.10271 0.12337 1.17436 0.81401 0.75505 0.55021 0.87525 0.89817 0.85358 0.09721 0.14273 0.19577 1.17436 0.81401 0.75509 0.55044 0.87736 0.89436 0.85516 0.08716 0.16090 0.18784 1.17440 0.81414 0.75930 0.51251 0.88000 0.89826 0.83503 0.10064 0.14993 0.09048 1.17440 0.81414 0.75928 0.51262 0.89473 0.87255 0.84605 0.17270 0.02495 0.14355 0.50128 0.23369 0.50688 0.25087 0.50446 0.25705 0.50782 0.23448 0.50970 0.21744 0.51634 0.25872 0.51180 0.21906 0.50956 0.20940 0.51448 0.23460 0.51486 0.23634 0.51307 0.21868 0.51300 0.21819 0.51640 0.24324 0.51637 0.24311 1.5895 -4.9593 0.3610 5.2203 -110.7094 -153.7827 -176.7921 -6.6702 -9.0349 -3.4685 36.3853 -6.6880 -29.6974 -6.6702 -9.0349 -3.4685 -119.0483 -35.9772 -58.9427 16.0510 -225.2882 -4.6153 -44.4982 -26.5424 -14.3048 6.3946 -13132.3855 -2100.6734 -1504.1936 -262.1382 -423.0925 -9.4433 -9.7368 59.5562 -9.4353 -2615.4507 -2846.2847 -629.1439 13.6891 171.1585 -128.1969 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 0 372.2673999999997 AuxInfo=1/0/N:26,27,19,18,13,24,25,17,16,10,15,20,21,12,11,14,22,23,8,9,5,6,7,3,4,2,1/E:(1,2)(6,7)(12,13)(17,18)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:41SOO1O1O1O1O1NNCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s2;s8;s1;s11;s10;s5s8s12;s2s13;s11;s12;s16;s17s18;;s20;s6s9s20;s7s9s21;s20;s21;s24;s25s26;s10;s10;s13;s13;s15;s15;s16;s17;s18;s19;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.232990 0.000000 1.620957 6.230303 0.000000 1.622394 4.570357 2.781179 0.000000 3.992650 5.518866 4.910966 4.997114 0.000000 6.067005 2.940923 7.472308 5.012706 6.429938 0.000000 6.757174 2.945329 7.308835 5.785267 8.127536 4.740749 0.000000 1.900421 4.446024 2.872815 2.906901 2.343383 5.683657 6.545861 0.000000 5.765225 1.414568 6.796151 4.729097 6.641227 2.394608 2.392518 5.379577 0.000000 2.935113 3.820152 3.454779 3.646732 2.950177 5.781020 5.751132 1.472537 4.950955 0.000000 1.884143 6.395183 2.951302 2.908879 3.667770 6.628437 8.319474 2.637281 6.942641 4.076694 0.000000 2.710557 6.271354 3.804476 3.789625 2.460442 6.562655 8.565432 2.384859 7.021595 3.805515 1.405100 0.000000 3.883371 2.399447 4.687334 4.016991 3.564549 4.637695 4.672229 2.524053 3.680831 1.544974 5.005906 4.674015 0.000000 2.769799 5.274198 3.801666 3.845690 1.263498 6.089844 7.684868 1.393617 6.243273 2.545168 2.479248 1.501798 3.394289 0.000000 3.795609 1.507326 4.725983 3.302997 4.639453 3.653225 3.531955 3.123775 2.402974 2.562712 5.117728 5.123288 1.528774 4.163810 0.000000 2.922101 7.540715 3.701507 3.613363 4.919460 7.419745 9.313356 4.023465 7.921681 5.444229 1.396835 2.480926 6.343282 3.806059 6.298829 0.000000 4.059258 7.383490 5.071844 5.037092 3.037839 7.336290 9.821364 3.727170 8.116946 5.081627 2.418300 1.409791 5.862237 2.577668 6.364603 2.871151 0.000000 4.193900 8.479380 4.989528 4.900721 5.210021 8.103616 10.476662 4.923815 8.900771 6.389076 2.391639 2.825627 7.251439 4.323305 7.335345 1.418948 2.464166 0.000000 4.634841 8.407842 5.549797 5.483413 4.441970 8.063793 10.700143 4.804263 8.984383 6.236720 2.762375 2.432022 7.045627 3.846886 7.360246 2.465286 1.414166 1.416940 0.000000 7.184186 3.674901 8.309370 5.816824 8.428940 2.496451 3.600352 7.177047 2.308466 7.034154 8.159231 8.404398 5.875211 7.929998 4.513466 8.859114 9.360091 9.766889 9.992484 0.000000 7.367329 3.677190 8.266866 6.028553 8.858051 3.600281 2.498178 7.394872 2.308906 7.028158 8.611367 8.928665 5.884733 8.335496 4.485773 9.379958 10.019620 10.421418 10.708624 1.418700 0.000000 6.181106 2.497774 7.417523 4.998085 6.992557 1.250490 3.600786 5.919105 1.433878 5.799287 7.062420 7.142085 4.593409 6.576802 3.362667 7.888119 8.078227 8.738478 8.821319 1.500217 2.380233 0.000000 6.536659 2.501668 7.337029 5.407196 7.839757 3.600687 1.251407 6.357182 1.432802 5.786460 7.920607 8.149440 4.613083 7.377709 3.298428 8.850693 9.323289 9.938249 10.146416 2.378854 1.500165 2.404775 0.000000 8.139581 5.012726 9.323706 6.690211 9.446851 3.197870 4.888439 8.266731 3.686354 8.271704 8.944777 9.237556 7.159326 8.922535 5.806947 9.486587 10.080893 10.307109 10.579821 1.402202 2.460142 2.623916 3.716119 0.000000 8.465726 5.016819 9.247106 7.060681 10.213326 4.887574 3.202847 8.648179 3.687469 8.262020 9.767604 10.187515 7.175896 9.644135 5.763854 10.453790 11.294964 11.535244 11.917638 2.459881 1.402587 3.717292 2.625728 2.879359 0.000000 9.148947 6.061164 10.207195 7.633099 10.734852 4.588115 5.273301 9.409460 4.665243 9.347776 10.067018 10.464770 8.256676 10.161730 6.842259 10.553182 11.355375 11.436396 11.807485 2.414071 2.800250 3.862263 4.281415 1.419648 2.469322 0.000000 9.293391 6.062685 10.172711 7.795525 11.074867 5.270223 4.592611 9.576629 4.665524 9.343424 10.436588 10.890051 8.263615 10.481115 6.824155 10.993724 11.904531 11.999783 12.418977 2.799608 2.414422 4.281251 3.863286 2.469069 1.419658 1.417507 0.000000 3.728111 4.573559 4.048137 4.665335 2.669798 6.601139 6.567420 2.081721 5.823806 1.105752 4.587085 4.064267 2.175623 2.671787 3.503118 5.965984 5.187299 6.766792 6.439145 7.973081 7.966113 6.686937 6.672227 9.223656 9.212149 10.325447 10.320253 0.000000 2.877377 4.169701 2.933127 3.553939 3.932453 6.306065 5.537101 2.098095 5.156584 1.107387 4.374825 4.410282 2.206151 3.362490 2.807885 5.649502 5.760579 6.747056 6.790054 7.213312 7.023179 6.135504 5.749152 8.476990 8.147140 9.433891 9.289580 1.785293 0.000000 4.800818 2.615974 5.367692 4.953736 4.286050 5.265682 4.499116 3.444465 3.959237 2.159403 6.016160 5.657511 1.106458 4.296653 2.162206 7.367691 6.826687 8.288095 8.052974 6.256411 6.076103 5.066595 4.678650 7.603942 7.301931 8.618612 8.488929 2.437420 2.553142 0.000000 4.324798 2.601570 5.344347 4.486397 3.066569 4.340028 5.306246 2.751505 3.906539 2.177052 5.068824 4.483364 1.104149 3.173967 2.167278 6.400549 5.490384 7.127826 6.739703 5.976880 6.207125 4.562781 5.056023 7.179065 7.565949 8.385317 8.550999 2.525213 3.108403 1.781735 0.000000 3.220291 2.139497 4.420889 2.490733 4.472386 3.213519 4.146246 2.871163 2.618597 2.867958 4.372198 4.495839 2.203615 3.805663 1.104371 5.451089 5.700399 6.471676 6.573946 4.320977 4.553663 3.139873 3.654633 5.470899 5.841901 6.580873 6.735892 3.888957 3.187475 3.103605 2.548421 0.000000 3.889803 2.133090 4.499658 3.318359 5.399958 4.387253 3.017302 3.575716 2.682849 2.872751 5.491126 5.706706 2.201340 4.811916 1.106295 6.611977 7.033509 7.779805 7.957053 4.697689 4.363901 3.833367 3.092601 6.019414 5.486434 6.875885 6.652588 3.840598 2.672594 2.516871 3.104460 1.808184 0.000000 3.129973 7.871031 3.661063 3.554308 5.847129 7.729268 9.337730 4.618732 8.108681 5.944516 2.186593 3.472175 6.833519 4.664927 6.601133 1.093673 3.964793 2.196825 3.462572 8.899126 9.350152 8.078869 8.901306 9.473953 10.318198 10.433056 10.820004 6.568643 5.972612 7.836671 7.022790 5.734922 6.762813 0.000000 4.867500 7.590649 5.871601 5.851010 2.778021 7.578998 10.200724 4.143860 8.430347 5.333783 3.407781 2.162479 6.014081 2.804039 6.697910 3.965544 1.094615 3.467281 2.201925 9.751885 10.443758 8.393604 9.702287 10.492367 11.766957 11.816876 12.393666 5.260772 6.142126 6.903996 5.485038 6.135292 7.461223 5.059118 0.000000 5.090960 9.427704 5.772138 5.669215 6.291475 8.874975 11.326887 5.980109 9.757080 7.440821 3.390150 3.920144 8.296552 5.417712 8.297726 2.175554 3.451421 1.094575 2.180058 10.458757 11.145732 9.515984 10.757536 10.896737 12.201109 11.977959 12.581779 7.839231 7.745459 9.340922 8.186330 7.391910 8.703618 2.524793 4.370432 0.000000 5.728340 9.316733 6.615925 6.545610 5.150164 8.812505 11.692737 5.808667 9.893954 7.212179 3.856854 3.424280 7.980504 4.743905 8.339401 3.450392 2.173691 2.174851 1.094522 10.830330 11.618626 9.652028 11.097886 11.350262 12.835675 12.599053 13.282310 7.339200 7.814655 8.973876 7.586867 7.552019 8.984933 4.360769 2.537758 2.500660 0.000000 8.267679 5.415884 9.571484 6.857569 9.360236 3.049655 5.774683 8.367951 4.224173 8.521449 8.848793 9.079774 7.438096 8.867756 6.173270 9.317573 9.791327 10.008926 10.227899 2.174935 3.452771 2.920334 4.551522 1.094455 3.973754 2.201262 3.468287 9.447836 8.836323 7.980208 7.316170 5.704676 6.539812 9.358069 10.168558 10.556090 10.921525 0.000000 8.826024 5.423185 9.440469 7.483462 10.684192 5.775116 3.057027 9.021742 4.226466 8.505623 10.267178 10.720815 7.466851 10.111009 6.102466 10.989847 11.898043 12.141197 12.553895 3.452820 2.175553 4.553656 2.923786 3.973747 1.094442 3.468274 2.200967 9.428784 8.272919 7.467975 7.973572 6.319732 5.655397 10.816493 12.383562 12.824764 13.510363 5.068098 0.000000 9.982816 7.083911 11.073569 8.440808 11.583115 5.350409 6.362984 10.307621 5.703265 10.327987 10.793386 11.212277 9.257596 10.999897 7.850740 11.182705 12.029991 12.002585 12.398519 3.411082 3.895344 4.785134 5.375552 2.180275 3.453714 1.095231 2.175195 11.311236 10.435957 9.658167 9.337719 7.519029 7.915729 11.033419 12.499179 12.474323 13.141395 2.536553 4.365679 0.000000 10.214532 7.086161 11.017510 8.697709 12.132690 6.359800 5.355572 10.574692 5.703632 10.320973 11.393614 11.902812 9.268408 11.514559 7.822919 11.905278 12.929480 12.933235 13.407512 3.894704 3.411280 5.375408 4.786421 3.453577 2.179999 2.175261 1.095229 11.302821 10.205757 9.454063 9.598153 7.756498 7.572798 11.670008 13.445229 13.478622 14.275087 4.365949 2.535666 2.491759 0.000000 0.3342029 0.0801835 0.0758043 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= 287 287 287 287 287 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18915 NPrTT= 97628 LenC2= 14785 LenP2D= 44836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.07D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 287 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1650.48166547223 -1649.83602098240 0.645644489825 -1651.07816186591 -1.242140883503 -1651.19732072700 -0.119158861093 -1651.26576987376 -0.068449146762 -1651.30832013104 -0.042550257283 -1651.31218016560 -0.003860034555 -1651.31256555824 -0.000385392636 -1651.31262489430 -0.000059336061 -1651.31263367039 -0.000008776090 -1651.31250630109 0.000127369294 -1651.31251152740 -0.000005226305 -1651.31250902793 0.000002499467 -1651.31251204796 -0.000003020024 -1651.31251216523 -0.000000117278 -1651.31251216770 -0.000000002463 -1651.31251216787 -0.000000000172 -1651.31251216796 -0.000000000088 -1651.31251216793 0.000000000027 -1651.31251217 19 1.646919676549e+03 -8.954294481185e+03 3.115535513282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 402653184 MDV= 402460555 LenX= 402460555 LenY= 402366478 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. 6.25371901e-01 -1.95111998e+00 1.42034805e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 8 8 8 8 7 7 6 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 0.069286775 0.008613924 -0.107787645 0.005186766 0.010877498 -0.011107667 0.058239443 0.089886722 0.172500900 -0.173756333 -0.095045875 0.001603405 0.010628170 0.039809674 -0.059674508 0.041953042 -0.035205757 -0.056798825 0.004757509 0.065391929 0.043628218 0.005401449 0.030418178 -0.039342316 -0.019628107 -0.012760376 0.005487636 0.005086780 0.006722021 0.003352679 0.039889258 -0.016317420 -0.039040496 -0.012669779 0.012360302 0.003831309 0.002957696 0.002154178 -0.005445044 -0.009036518 -0.040161607 0.060095822 0.002479148 0.000160887 -0.005859813 -0.000660306 -0.012410792 0.014967608 0.010142767 -0.005531483 -0.008295952 -0.002124134 -0.007407147 0.011185360 0.007971409 0.002765660 -0.014349378 0.010723359 0.015374636 0.003106728 0.015794468 0.001708091 -0.010482525 -0.044333304 0.038453918 0.060711320 -0.004210875 -0.069613524 -0.046999586 -0.005934026 -0.013280202 -0.004928472 -0.011538740 0.001765745 0.010096735 0.000075940 -0.014054960 -0.010159209 -0.008409279 0.008706585 0.012413344 0.000423721 -0.009771794 0.004308906 0.001256607 -0.001904747 -0.003503478 0.000983337 -0.002616657 0.005742918 0.000613645 0.000894853 0.004411444 -0.000379151 0.002540730 0.000378920 0.002102752 0.001481216 0.003237837 -0.000752546 -0.000800775 0.001932889 -0.001158892 0.002075447 -0.000632597 0.000700292 -0.001855342 0.001070441 0.001334672 -0.001213294 -0.000529331 0.001373856 -0.001322612 -0.001955582 0.000043567 0.002171395 0.001554934 -0.002251880 -0.001973826 0.000210897 -0.002562558 -0.001085400 0.001062173 0.173756333 0.034272782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1651.40275773512 -1651.40280748245 -0.000049747331 -1651.40279874833 0.000008734121 -1651.40280787101 -0.000009122687 -1651.40280806378 -0.000000192764 -1651.40280818743 -0.000000123654 -1651.40280819142 -0.000000003994 -1651.40280819152 -0.000000000093 -1651.40280819167 -0.000000000150 -1651.40280819152 0.000000000148 -1651.40280819 10 1.644591563039e+03 -8.862544044481e+03 3.071463834498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 402653184 MDV= 402460555 LenX= 402460555 LenY= 402366478 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -88.332579 -18.824172 -18.798226 -18.797503 -18.774906 -18.772936 -18.772451 -14.094180 -14.073883 -10.041784 -10.030832 -10.030452 -9.992616 -9.973348 -9.968430 -9.965135 -9.960623 -9.957908 -9.956716 -9.952650 -9.944785 -9.944456 -9.938930 -9.938859 -9.937721 -9.937426 -9.914156 -7.923446 -5.942848 -5.942266 -5.940465 -1.025885 -1.009684 -0.982288 -0.972445 -0.965509 -0.909136 -0.880915 -0.859026 -0.838801 -0.799646 -0.763008 -0.739640 -0.728580 -0.711509 -0.704583 -0.675728 -0.658840 -0.627388 -0.611588 -0.590158 -0.587745 -0.570289 -0.566070 -0.538387 -0.527405 -0.506594 -0.487905 -0.484500 -0.477269 -0.473200 -0.454556 -0.445101 -0.443193 -0.438542 -0.436838 -0.434862 -0.421956 -0.418214 -0.413727 -0.407700 -0.400335 -0.393777 -0.390222 -0.381267 -0.379181 -0.373542 -0.366139 -0.361985 -0.358517 -0.354504 -0.349195 -0.337362 -0.335605 -0.326584 -0.320643 -0.292793 -0.291376 -0.277533 -0.277037 -0.275497 -0.261465 -0.259304 -0.257484 -0.253765 -0.247643 -0.245506 -0.241344 -0.236369 -0.220040 -0.124946 -0.123966 -0.120839 -0.096402 -0.084003 -0.078696 -0.029892 -0.022971 -0.022517 -0.001212 0.012558 0.016083 0.066402 0.072895 0.078896 0.083953 0.089245 0.097117 0.099863 0.100812 0.105399 0.109161 0.114345 0.115772 0.120049 0.124903 0.128618 0.137339 0.139115 0.145078 0.160093 0.165140 0.169773 0.176007 0.182203 0.185616 0.187413 0.197952 0.211077 0.214939 0.216675 0.229061 0.230907 0.232844 0.237985 0.243969 0.255068 0.260956 0.261528 0.265319 0.267544 0.275133 0.277526 0.286013 0.292688 0.295093 0.302814 0.305318 0.309317 0.314564 0.316816 0.322451 0.323035 0.330471 0.334890 0.336475 0.340893 0.345841 0.349149 0.350606 0.355164 0.359428 0.361882 0.370391 0.373107 0.378804 0.389945 0.404835 0.406481 0.411609 0.415268 0.423567 0.423913 0.426193 0.433238 0.436366 0.440886 0.447816 0.459653 0.465580 0.467846 0.480034 0.488922 0.506325 0.522052 0.528605 0.531296 0.542289 0.557605 0.568277 0.576597 0.580217 0.590477 0.595660 0.596294 0.611100 0.618736 0.619473 0.633863 0.642148 0.652012 0.654664 0.672020 0.678105 0.706165 0.710318 0.717999 0.719545 0.730608 0.748882 0.766589 0.767584 0.784297 0.787187 0.792946 0.797843 0.822696 0.829362 0.842346 0.864371 0.871049 0.873587 0.874943 0.886858 0.896321 0.901798 0.918591 0.925022 0.934496 0.938365 0.953747 0.964355 0.983017 0.985237 0.991186 1.009757 1.025106 1.041874 1.058743 1.075920 1.083405 1.101036 1.108187 1.124996 1.130316 1.138303 1.157503 1.172501 1.179354 1.187789 1.214468 1.222649 1.253501 1.259299 1.344162 1.360100 1.387847 1.410807 1.426131 1.435047 1.518419 1.660477 1.684049 1.718970 1.750749 5.040451 5.067744 5.113955 7.378303 22.230062 22.235428 22.455865 22.463682 22.475836 22.526636 22.527121 22.546474 22.556552 22.557130 22.569331 22.623201 22.634903 22.636860 22.658506 22.667616 22.738101 22.763632 31.443012 31.464545 41.382773 41.410947 41.503458 41.531654 41.536479 41.548171 191.627824 121.098212 29.117534 29.118724 29.118604 29.117285 29.116981 29.116966 22.045093 22.045530 15.956089 15.955568 15.955797 15.950940 15.952038 15.954940 15.958854 15.956224 15.954609 15.955942 15.958112 15.951791 15.951144 15.954433 15.955124 15.956273 15.956256 15.956540 18.407654 17.470984 17.474380 17.477499 2.334514 2.520377 2.554501 2.673178 2.721801 2.877666 2.156334 1.977304 1.573706 1.651481 1.627294 1.742935 1.625229 1.671981 1.780808 2.499089 1.671981 1.960074 1.614721 1.668669 1.692840 1.571984 1.584294 1.464224 1.423708 1.722761 1.813863 1.556969 1.468683 1.541769 1.645448 1.811394 1.392151 1.545785 1.634402 1.338088 1.496746 1.433497 1.258079 1.822223 1.431428 2.209172 2.085915 1.816546 1.825454 1.519337 1.534541 1.474138 1.689552 1.415141 1.502768 1.379989 1.500118 1.418217 1.486171 2.122789 1.382869 2.036778 1.662463 2.018104 2.154642 1.641002 1.289165 2.259787 2.245620 2.275752 2.410546 2.036982 2.432123 3.386973 1.934967 1.804450 1.507043 2.962792 1.570537 2.036188 1.806774 2.584781 3.007720 2.287290 2.798339 2.178164 1.940240 1.575083 1.559396 1.534600 1.900332 1.352046 1.375621 1.324660 1.203318 1.236623 1.464225 1.377596 1.542068 1.292177 1.740244 1.550975 1.424390 1.457525 1.452870 1.757464 1.896408 1.428981 1.498108 1.442087 1.314103 1.872565 1.469984 1.434571 1.354355 1.777424 1.387591 1.691472 1.691071 1.357477 1.558593 1.322142 1.416508 1.822060 1.485011 1.612173 1.750406 1.312695 1.450598 1.955390 1.842195 1.750767 1.907158 2.366661 1.695968 2.028866 1.803860 2.098518 1.856114 2.000688 1.490861 1.696422 1.820875 1.977577 1.620309 1.714380 1.797434 1.644237 1.671081 1.910934 1.617639 2.390080 2.254931 2.164223 2.258904 1.914807 2.211193 1.950386 1.967465 2.274950 1.870924 2.490181 2.058561 1.832865 1.972882 2.086986 2.796741 2.899414 2.142647 2.239082 2.414751 2.266864 2.644536 2.863457 2.260418 2.840813 2.527872 2.319964 2.405419 2.232320 2.347495 2.338372 2.134827 2.012075 2.516959 2.850037 2.557603 2.941231 2.614356 2.607098 2.542168 2.617032 2.526367 2.276307 2.588373 2.633277 2.418512 2.496480 2.429429 2.617673 2.703574 2.564606 2.897571 2.772141 2.823768 2.836754 2.819969 2.872959 2.939101 2.739818 2.777612 2.944202 2.812502 3.092682 2.993452 2.878649 3.018298 3.057975 2.923788 3.081374 2.973452 2.902146 2.933716 2.878918 2.636757 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74105 1.22734 0.97828 1.00464 1.13596 0.62518 1.79742 1.79722 1.79570 0.20839 0.20933 0.20939 0.71216 0.69946 0.68154 0.37732 0.47510 0.41447 1.13261 0.85901 0.96636 0.96373 0.95646 1.18523 1.19570 0.18523 0.36012 0.38649 1.13291 0.85884 0.98576 1.01576 1.18462 1.09574 0.96626 0.46666 0.43115 0.34353 1.13289 0.85886 0.98386 1.01685 0.91076 1.11392 1.22657 0.31858 0.44566 0.47516 1.13256 0.85912 0.97859 0.86236 1.15173 1.16670 1.04476 0.40284 0.36550 0.26071 1.13256 0.85910 0.98165 0.85229 1.13782 1.20823 1.01780 0.33121 0.37656 0.28569 1.13255 0.85911 0.98107 0.85331 1.22791 1.06541 1.07113 0.41254 0.24674 0.33674 1.15947 0.83076 0.82768 0.79678 1.07970 0.98452 0.92589 0.33734 0.26732 0.22511 1.15937 0.83082 0.83921 0.71146 0.97532 0.95680 1.07682 0.21622 0.14119 0.27505 1.17432 0.81426 0.73383 0.65185 0.88458 0.78723 0.96158 0.10451 0.08317 0.17860 1.17440 0.81369 0.74608 0.65130 0.81902 0.88543 0.87997 0.11832 0.05795 -0.03196 1.17433 0.81382 0.75562 0.47637 0.85280 0.87785 0.88815 0.07346 0.03841 -0.23780 1.17425 0.81422 0.72627 0.62406 0.84844 0.91806 0.91247 0.05073 0.15781 0.16244 1.17450 0.81397 0.79121 0.17910 0.80316 0.86854 0.83179 0.12595 0.10772 0.05893 1.17446 0.81409 0.75091 0.64217 0.73930 0.97175 0.86298 0.02961 0.16670 0.11615 1.17438 0.81408 0.75720 0.54197 0.82358 0.85948 0.93187 0.11558 0.05233 0.17801 1.17440 0.81401 0.75819 0.55893 0.80966 0.86794 0.92668 0.13461 0.09474 0.18134 1.17444 0.81415 0.76140 0.52788 0.81798 0.88861 0.88658 0.14605 0.17293 0.01569 1.17443 0.81414 0.76030 0.52736 0.83234 0.87067 0.89524 0.19474 0.08278 0.05015 1.17431 0.81381 0.75138 0.49767 0.86334 0.91529 0.84324 0.03567 -0.10940 0.03963 1.17431 0.81381 0.75127 0.49757 0.88617 0.87835 0.85743 0.00406 -0.07233 0.02944 1.17453 0.81392 0.79240 0.21938 0.86568 0.81994 0.80324 0.13348 0.13605 0.11903 1.17453 0.81392 0.79230 0.22033 0.82787 0.87803 0.78296 0.16424 0.08900 0.13379 1.17439 0.81403 0.75578 0.55821 0.86583 0.90679 0.83638 0.10983 0.13198 0.19289 1.17439 0.81403 0.75582 0.55839 0.86391 0.90922 0.83561 0.10288 0.14450 0.18771 1.17444 0.81416 0.75956 0.52471 0.86740 0.91058 0.81693 0.09070 0.14327 0.10886 1.17444 0.81416 0.75954 0.52470 0.88547 0.88130 0.82820 0.17752 0.00353 0.16185 0.50636 0.22369 0.50837 0.25053 0.50861 0.25677 0.50849 0.23259 0.51073 0.23275 0.51324 0.26106 0.50865 0.21683 0.50756 0.20896 0.51245 0.23641 0.51300 0.23946 0.51071 0.22040 0.51068 0.21996 0.51418 0.24693 0.51416 0.24677 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 S O O O O O O N N C 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 0.910038 -0.190935 -0.481231 -0.483106 -0.224860 -0.182910 -0.186499 -0.434567 -0.182271 -0.373938 -0.114213 0.286979 -0.388761 0.245136 -0.268112 -0.248499 -0.320524 -0.205710 -0.202160 0.175057 0.179924 0.122349 0.123041 -0.346124 -0.346466 -0.210624 -0.210707 0.269953 0.241100 0.234617 0.258916 0.256514 0.225702 0.274519 0.283477 0.251146 0.247543 0.268893 0.269356 0.238881 0.239076 0.00000 7.51436577e-01 -2.15514430e+00 2.72126017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9100 -5.4778 0.6917 5.8423 -113.4323 -151.2204 -179.1665 -5.1213 -9.0965 -3.0960 34.5075 -3.2807 -31.2268 -5.1213 -9.0965 -3.0960 -118.2597 -41.8513 -61.4209 29.5373 -242.2681 1.1771 -42.5622 -29.8879 -15.1276 8.7234 -12730.1801 -2389.0367 -1650.9957 -195.1627 -459.5552 66.6924 -10.1353 9.0655 -10.1933 -2496.2493 -2745.4206 -706.5584 -17.3814 128.3503 -140.2904 0 -1651.4028082 4.212E-9 2.247E-5 25.655457,-2.4390979,-23.216359,-3.807553,-6.7630367,-2.3017951 C01 [X(C18H14N2O6S1)] 0.7514366 -2.1551443 0.272126 @ -0.000006421 0.000014179 0.000020488 -0.000038814 -0.000000426 0.000013731 0.000004778 0.000012478 0.000013789 -0.000021839 -0.000012715 -0.000008151 -0.000004427 0.000002506 0.000012787 -0.000024243 0.000025144 0.000036104 -0.000004605 -0.000045195 -0.000040829 0.000015034 -0.000021393 0.000022505 0.000072702 0.000014921 -0.000034237 -0.000056129 0.000008562 -0.000015045 -0.000013922 0.000018718 -0.000016127 0.000038717 -0.000049350 -0.000005319 0.000030959 0.000033775 0.000010020 0.000005874 0.000024324 -0.000042076 0.000016108 -0.000017974 -0.000007091 -0.000001290 -0.000004096 0.000009708 -0.000017985 0.000022876 0.000003953 0.000007574 -0.000003415 -0.000008176 0.000013480 -0.000019427 0.000001460 -0.000005408 0.000016505 0.000026818 0.000007320 -0.000015940 -0.000028892 0.000014928 -0.000054994 -0.000072453 -0.000021564 0.000072753 0.000087616 0.000032753 0.000003040 -0.000011158 0.000017831 0.000027067 -0.000003604 -0.000023875 -0.000004464 0.000009111 -0.000014493 -0.000022195 -0.000001933 -0.000006189 0.000004743 -0.000003520 0.000005815 0.000001903 -0.000007537 -0.000002449 0.000001943 0.000009273 0.000000311 -0.000010510 0.000009792 -0.000008444 -0.000010471 0.000004900 -0.000003902 -0.000000921 0.000010748 0.000003811 -0.000006689 0.000003354 0.000000259 0.000003558 0.000000559 -0.000003038 -0.000002003 0.000008634 0.000000959 0.000001985 -0.000002787 -0.000005533 -0.000007601 -0.000003791 -0.000009644 -0.000003285 0.000004062 0.000005541 -0.000005646 -0.000010821 -0.000000539 0.000007730 0.000004134 372.2673999999997 AuxInfo=1/0/N:26,27,19,18,13,24,25,17,16,10,15,20,21,12,11,14,22,23,8,9,5,6,7,3,4,2,1/E:(1,2)(6,7)(12,13)(17,18)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:41SOO1O1O1O1O1NNCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s2;s8;s1;s11;s10;s5s8s12;s2s13;s11;s12;s16;s17s18;;s20;s6s9s20;s7s9s21;s20;s21;s24;s25s26;s10;s10;s13;s13;s15;s15;s16;s17;s18;s19;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000272101 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H14N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.2673999999997 0 1 AuxInfo=1/0/N:26,27,19,18,13,24,25,17,16,10,15,20,21,12,11,14,22,23,8,9,5,6,7,3,4,2,1/E:(1,2)(6,7)(12,13)(17,18)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:41SOO1O1O1O1O1NNCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s2;s8;s1;s11;s10;s5s8s12;s2s13;s11;s12;s16;s17s18;;s20;s6s9s20;s7s9s21;s20;s21;s24;s25s26;s10;s10;s13;s13;s15;s15;s16;s17;s18;s19;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29327.inp" -scrdir="/scratch/" chk=000272101-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272101 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 32 16 16 16 16 16 16 14 14 12 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 31.9720718 15.9949146 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 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 0 2 2 0 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 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| 0.000102 0.000023 0.027369 0.009036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.435749e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2495.0858717845 306 716 306 100 100 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 41 41 41 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 0 372.2673999999997 AuxInfo=1/0/N:26,27,19,18,13,24,25,17,16,10,15,20,21,12,11,14,22,23,8,9,5,6,7,3,4,2,1/E:(1,2)(6,7)(12,13)(17,18)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:41SOO1O1O1O1O1NNCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s2;s8;s1;s11;s10;s5s8s12;s2s13;s11;s12;s16;s17s18;;s20;s6s9s20;s7s9s21;s20;s21;s24;s25s26;s10;s10;s13;s13;s15;s15;s16;s17;s18;s19;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.232990 0.000000 1.620957 6.230302 0.000000 1.622394 4.570357 2.781179 0.000000 3.992650 5.518865 4.910966 4.997113 0.000000 6.067005 2.940924 7.472309 5.012706 6.429938 0.000000 6.757174 2.945329 7.308834 5.785267 8.127535 4.740749 0.000000 1.900420 4.446024 2.872815 2.906900 2.343383 5.683657 6.545860 0.000000 5.765226 1.414569 6.796151 4.729097 6.641227 2.394607 2.392518 5.379577 0.000000 2.935113 3.820152 3.454779 3.646732 2.950177 5.781021 5.751131 1.472537 4.950955 0.000000 1.884144 6.395183 2.951304 2.908879 3.667770 6.628437 8.319474 2.637281 6.942641 4.076695 0.000000 2.710557 6.271354 3.804477 3.789625 2.460442 6.562655 8.565432 2.384859 7.021595 3.805515 1.405100 0.000000 3.883371 2.399447 4.687335 4.016991 3.564550 4.637695 4.672229 2.524054 3.680831 1.544974 5.005907 4.674016 0.000000 2.769799 5.274198 3.801667 3.845689 1.263497 6.089844 7.684868 1.393618 6.243273 2.545168 2.479248 1.501798 3.394289 0.000000 3.795609 1.507325 4.725983 3.302997 4.639453 3.653225 3.531954 3.123775 2.402974 2.562712 5.117728 5.123288 1.528774 4.163810 0.000000 2.922101 7.540715 3.701508 3.613363 4.919460 7.419746 9.313356 4.023465 7.921681 5.444230 1.396835 2.480926 6.343283 3.806059 6.298829 0.000000 4.059258 7.383490 5.071844 5.037091 3.037838 7.336291 9.821363 3.727170 8.116947 5.081627 2.418300 1.409790 5.862238 2.577668 6.364603 2.871151 0.000000 4.193900 8.479380 4.989528 4.900720 5.210021 8.103616 10.476661 4.923815 8.900771 6.389076 2.391638 2.825626 7.251439 4.323305 7.335345 1.418948 2.464166 0.000000 4.634841 8.407841 5.549798 5.483413 4.441970 8.063793 10.700142 4.804263 8.984383 6.236721 2.762375 2.432022 7.045627 3.846885 7.360247 2.465286 1.414166 1.416940 0.000000 7.184187 3.674902 8.309371 5.816825 8.428941 2.496451 3.600352 7.177047 2.308466 7.034154 8.159231 8.404398 5.875211 7.929999 4.513466 8.859114 9.360091 9.766889 9.992484 0.000000 7.367330 3.677190 8.266865 6.028554 8.858050 3.600280 2.498178 7.394871 2.308906 7.028158 8.611367 8.928665 5.884732 8.335496 4.485773 9.379958 10.019620 10.421418 10.708624 1.418700 0.000000 6.181106 2.497775 7.417523 4.998085 6.992557 1.250489 3.600786 5.919105 1.433878 5.799287 7.062420 7.142086 4.593409 6.576802 3.362668 7.888118 8.078227 8.738477 8.821318 1.500218 2.380233 0.000000 6.536659 2.501668 7.337028 5.407196 7.839757 3.600686 1.251407 6.357181 1.432802 5.786460 7.920607 8.149440 4.613083 7.377709 3.298427 8.850692 9.323288 9.938248 10.146416 2.378854 1.500165 2.404775 0.000000 8.139582 5.012726 9.323706 6.690211 9.446850 3.197870 4.888438 8.266731 3.686354 8.271703 8.944777 9.237556 7.159326 8.922535 5.806947 9.486586 10.080893 10.307109 10.579820 1.402202 2.460142 2.623916 3.716119 0.000000 8.465727 5.016819 9.247107 7.060682 10.213326 4.887574 3.202847 8.648179 3.687470 8.262020 9.767605 10.187516 7.175896 9.644136 5.763855 10.453790 11.294964 11.535244 11.917638 2.459881 1.402588 3.717292 2.625729 2.879358 0.000000 9.148948 6.061164 10.207194 7.633099 10.734852 4.588114 5.273301 9.409459 4.665243 9.347776 10.067018 10.464771 8.256676 10.161730 6.842258 10.553181 11.355376 11.436396 11.807484 2.414070 2.800250 3.862263 4.281415 1.419648 2.469321 0.000000 9.293391 6.062685 10.172711 7.795525 11.074867 5.270222 4.592611 9.576628 4.665524 9.343423 10.436588 10.890051 8.263615 10.481115 6.824154 10.993724 11.904531 11.999782 12.418977 2.799607 2.414422 4.281250 3.863286 2.469069 1.419657 1.417507 0.000000 3.728111 4.573558 4.048137 4.665336 2.669798 6.601139 6.567420 2.081721 5.823806 1.105752 4.587086 4.064268 2.175623 2.671788 3.503117 5.965985 5.187299 6.766792 6.439145 7.973081 7.966112 6.686937 6.672226 9.223656 9.212149 10.325446 10.320253 0.000000 2.877376 4.169700 2.933127 3.553938 3.932452 6.306065 5.537100 2.098094 5.156584 1.107386 4.374825 4.410282 2.206151 3.362490 2.807884 5.649502 5.760579 6.747055 6.790053 7.213312 7.023179 6.135504 5.749151 8.476990 8.147140 9.433891 9.289579 1.785293 0.000000 4.800818 2.615973 5.367692 4.953736 4.286051 5.265682 4.499116 3.444466 3.959237 2.159403 6.016161 5.657512 1.106458 4.296654 2.162206 7.367692 6.826688 8.288095 8.052975 6.256411 6.076102 5.066596 4.678650 7.603941 7.301931 8.618612 8.488928 2.437420 2.553142 0.000000 4.324798 2.601569 5.344347 4.486396 3.066569 4.340028 5.306245 2.751505 3.906539 2.177052 5.068824 4.483365 1.104148 3.173967 2.167277 6.400549 5.490384 7.127825 6.739703 5.976880 6.207124 4.562781 5.056022 7.179064 7.565949 8.385316 8.550997 2.525213 3.108402 1.781735 0.000000 3.220292 2.139497 4.420889 2.490733 4.472386 3.213519 4.146245 2.871163 2.618596 2.867959 4.372198 4.495840 2.203615 3.805664 1.104372 5.451090 5.700400 6.471676 6.573946 4.320977 4.553662 3.139873 3.654633 5.470898 5.841901 6.580873 6.735891 3.888957 3.187475 3.103606 2.548421 0.000000 3.889804 2.133089 4.499658 3.318360 5.399958 4.387253 3.017301 3.575716 2.682849 2.872751 5.491126 5.706706 2.201340 4.811917 1.106295 6.611977 7.033509 7.779805 7.957053 4.697689 4.363901 3.833368 3.092600 6.019413 5.486435 6.875885 6.652588 3.840598 2.672594 2.516871 3.104459 1.808184 0.000000 3.129973 7.871030 3.661063 3.554307 5.847128 7.729267 9.337729 4.618731 8.108681 5.944516 2.186592 3.472174 6.833519 4.664926 6.601133 1.093673 3.964793 2.196825 3.462572 8.899125 9.350151 8.078868 8.901305 9.473952 10.318198 10.433055 10.820003 6.568643 5.972611 7.836671 7.022789 5.734922 6.762813 0.000000 4.867501 7.590649 5.871603 5.851010 2.778021 7.578999 10.200725 4.143861 8.430347 5.333784 3.407781 2.162479 6.014082 2.804039 6.697911 3.965545 1.094615 3.467281 2.201925 9.751886 10.443758 8.393604 9.702287 10.492367 11.766958 11.816876 12.393666 5.260773 6.142126 6.903997 5.485039 6.135293 7.461224 5.059118 0.000000 5.090960 9.427704 5.772139 5.669215 6.291475 8.874976 11.326886 5.980109 9.757080 7.440822 3.390149 3.920144 8.296552 5.417712 8.297726 2.175554 3.451421 1.094576 2.180059 10.458757 11.145732 9.515984 10.757535 10.896737 12.201109 11.977959 12.581778 7.839232 7.745459 9.340922 8.186330 7.391910 8.703619 2.524793 4.370433 0.000000 5.728341 9.316733 6.615926 6.545610 5.150164 8.812505 11.692737 5.808667 9.893954 7.212179 3.856854 3.424280 7.980505 4.743904 8.339401 3.450392 2.173691 2.174852 1.094522 10.830330 11.618626 9.652028 11.097886 11.350262 12.835676 12.599053 13.282310 7.339200 7.814655 8.973877 7.586867 7.552020 8.984934 4.360769 2.537758 2.500661 0.000000 8.267680 5.415884 9.571484 6.857569 9.360236 3.049655 5.774683 8.367952 4.224173 8.521450 8.848793 9.079774 7.438096 8.867756 6.173271 9.317573 9.791328 10.008925 10.227899 2.174935 3.452771 2.920334 4.551523 1.094456 3.973754 2.201262 3.468287 9.447836 8.836323 7.980209 7.316170 5.704676 6.539812 9.358068 10.168559 10.556090 10.921525 0.000000 8.826025 5.423185 9.440469 7.483463 10.684191 5.775116 3.057027 9.021742 4.226466 8.505623 10.267178 10.720815 7.466851 10.111009 6.102466 10.989847 11.898043 12.141197 12.553895 3.452820 2.175554 4.553656 2.923787 3.973747 1.094442 3.468274 2.200967 9.428784 8.272919 7.467975 7.973571 6.319731 5.655397 10.816493 12.383562 12.824764 13.510363 5.068099 0.000000 9.982816 7.083911 11.073568 8.440808 11.583114 5.350408 6.362984 10.307620 5.703264 10.327986 10.793386 11.212276 9.257596 10.999897 7.850739 11.182704 12.029991 12.002584 12.398518 3.411081 3.895344 4.785133 5.375551 2.180275 3.453713 1.095231 2.175194 11.311235 10.435956 9.658166 9.337718 7.519028 7.915728 11.033418 12.499178 12.474323 13.141395 2.536553 4.365678 0.000000 10.214533 7.086162 11.017510 8.697710 12.132690 6.359800 5.355572 10.574692 5.703632 10.320973 11.393614 11.902813 9.268409 11.514559 7.822919 11.905279 12.929480 12.933235 13.407513 3.894704 3.411281 5.375408 4.786422 3.453577 2.179999 2.175261 1.095230 11.302821 10.205757 9.454063 9.598153 7.756498 7.572798 11.670008 13.445230 13.478622 14.275088 4.365950 2.535666 2.491759 0.000000 C18H14N2O6S 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 0 372.2673999999997 AuxInfo=1/0/N:26,27,19,18,13,24,25,17,16,10,15,20,21,12,11,14,22,23,8,9,5,6,7,3,4,2,1/E:(1,2)(6,7)(12,13)(17,18)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:41SOO1O1O1O1O1NNCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s2;s8;s1;s11;s10;s5s8s12;s2s13;s11;s12;s16;s17s18;;s20;s6s9s20;s7s9s21;s20;s21;s24;s25s26;s10;s10;s13;s13;s15;s15;s16;s17;s18;s19;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3342029 0.0801835 0.0758043 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= 18915 NPrTT= 97628 LenC2= 14785 LenP2D= 44836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.07D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 287 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1650.49332032403 -1649.00834593282 1.484974391205 -1650.17565008590 -1.167304153084 -1648.03206183343 2.143588252475 -1651.36576998979 -3.333708156361 -1651.24199308887 0.123776900921 -1651.32543723791 -0.083444149040 -1651.39494187376 -0.069504635847 -1651.40206592240 -0.007124048649 -1651.40259475696 -0.000528834553 -1651.40268598440 -0.000091227443 -1651.40269472844 -0.000008744040 -1651.40281038407 -0.000115655626 -1651.40281309732 -0.000002713258 -1651.40280858907 0.000004508253 -1651.40281435809 -0.000005769019 -1651.40281547413 -0.000001116040 -1651.40281548967 -0.000000015539 -1651.40281549145 -0.000000001780 -1651.40281549153 -0.000000000078 -1651.40281549155 -0.000000000022 -1651.40281549161 -0.000000000062 -1651.40281549 22 1.644591531238e+03 -8.862543978070e+03 3.071463759556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303712 IEndB= 303712 NGot= 402653184 MDV= 402460055 LenX= 402460055 LenY= 402365978 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. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 6.38D+02 1.08D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 4.03D+02 5.74D+00. 123 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.70D+00 1.58D-01. 123 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 1.43D-03 3.99D-03. 110 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 3.85D-07 4.88D-05. 25 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 2.94D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 5.57D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 630 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.987 -4.866 254.624 54.454 -10.424 215.075 505.313 4.795 563.584 157.045 -46.001 553.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6607.200S 2018-03-15T02:16:25.000+01:00 -88.33258 -18.82417 -18.79823 -18.79751 -18.77490 -18.77294 -18.77245 -14.09418 -14.07388 -10.04178 -10.03084 -10.03045 -9.99261 -9.97335 -9.96843 -9.96514 -9.96062 -9.95791 -9.95672 -9.95265 -9.94479 -9.94446 -9.93893 -9.93886 -9.93772 -9.93743 -9.91415 -7.92344 -5.94285 -5.94226 -5.94046 -1.02589 -1.00968 -0.98229 -0.97245 -0.96551 -0.90914 -0.88091 -0.85902 -0.83880 -0.79965 -0.76301 -0.73964 -0.72858 -0.71151 -0.70458 -0.67573 -0.65884 -0.62739 -0.61159 -0.59016 -0.58775 -0.57029 -0.56607 -0.53839 -0.52741 -0.50659 -0.48790 -0.48451 -0.47727 -0.47320 -0.45456 -0.44510 -0.44319 -0.43854 -0.43684 -0.43486 -0.42196 -0.41821 -0.41373 -0.40770 -0.40034 -0.39378 -0.39022 -0.38127 -0.37918 -0.37354 -0.36614 -0.36198 -0.35852 -0.35450 -0.34919 -0.33736 -0.33561 -0.32658 -0.32064 -0.29279 -0.29137 -0.27753 -0.27704 -0.27550 -0.26147 -0.25931 -0.25748 -0.25377 -0.24764 -0.24551 -0.24134 -0.23637 -0.22004 -0.12495 -0.12397 -0.12084 -0.09640 -0.08400 -0.07870 -0.02989 -0.02297 -0.02252 -0.00121 0.01256 0.01609 0.06641 0.07290 0.07890 0.08396 0.08923 0.09712 0.09986 0.10081 0.10540 0.10916 0.11434 0.11577 0.12005 0.12490 0.12862 0.13734 0.13911 0.14508 0.16009 0.16514 0.16977 0.17601 0.18220 0.18561 0.18742 0.19795 0.21107 0.21494 0.21668 0.22906 0.23090 0.23284 0.23798 0.24398 0.25507 0.26094 0.26152 0.26532 0.26754 0.27513 0.27752 0.28601 0.29269 0.29509 0.30282 0.30532 0.30931 0.31457 0.31682 0.32245 0.32303 0.33048 0.33490 0.33648 0.34089 0.34584 0.34915 0.35061 0.35515 0.35945 0.36190 0.37039 0.37309 0.37881 0.38994 0.40482 0.40648 0.41160 0.41527 0.42357 0.42391 0.42619 0.43323 0.43637 0.44088 0.44781 0.45965 0.46558 0.46784 0.48003 0.48892 0.50633 0.52205 0.52861 0.53129 0.54229 0.55761 0.56828 0.57660 0.58021 0.59048 0.59566 0.59629 0.61110 0.61874 0.61947 0.63387 0.64214 0.65200 0.65466 0.67202 0.67811 0.70617 0.71031 0.71800 0.71954 0.73061 0.74888 0.76659 0.76759 0.78429 0.78719 0.79295 0.79784 0.82269 0.82936 0.84234 0.86437 0.87105 0.87358 0.87494 0.88685 0.89632 0.90180 0.91859 0.92502 0.93450 0.93837 0.95375 0.96436 0.98302 0.98527 0.99117 1.00976 1.02511 1.04187 1.05874 1.07591 1.08340 1.10104 1.10818 1.12499 1.13031 1.13830 1.15750 1.17250 1.17935 1.18779 1.21447 1.22265 1.25351 1.25930 1.34416 1.36010 1.38784 1.41081 1.42613 1.43505 1.51842 1.66048 1.68405 1.71897 1.75075 5.04045 5.06775 5.11396 7.37831 22.23006 22.23543 22.45587 22.46368 22.47583 22.52664 22.52712 22.54647 22.55655 22.55713 22.56933 22.62320 22.63490 22.63686 22.65850 22.66761 22.73810 22.76363 31.44301 31.46455 41.38277 41.41095 41.50346 41.53165 41.53648 41.54817 191.62783 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 S O O O O O O N N C 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 0.910027 -0.190934 -0.481237 -0.483106 -0.224855 -0.182904 -0.186483 -0.434601 -0.182179 -0.373918 -0.114126 0.286924 -0.388818 0.245171 -0.268039 -0.248506 -0.320509 -0.205736 -0.202141 0.175089 0.179852 0.122269 0.122966 -0.346096 -0.346432 -0.210618 -0.210701 0.269952 0.241098 0.234623 0.258917 0.256498 0.225676 0.274514 0.283469 0.251155 0.247531 0.268893 0.269362 0.238877 0.239075 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 25 26 27 S O O O O O O N N C C C C C C C C C C C C C C C C C C 0.910027 -0.190934 -0.481237 -0.483106 -0.224855 -0.182904 -0.186483 -0.434601 -0.182179 0.137133 -0.114126 0.286924 0.104721 0.245171 0.214135 0.026008 -0.037039 0.045419 0.045390 0.175089 0.179852 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