Gaussian 09 GINC-KIMIK2063 CBGUSER 000198163 EM64L-G09RevD.01 5-Nov-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 382.28209999999973 0 1 AuxInfo=1/0/N:28,24,26,17,15,16,13,14,20,21,18,19,25,27,11,10,23,22,12,9,8,7,4,5,6,3,2,1/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,24.1,25.1/rA:45SOOOO1O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;;s9;s9;s8s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s2s18s19;s3s20s21;s17;s8;s24s25;s3s7;s27;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s26;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25283.inp" -scrdir="/scratch/" chk=000198163.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 000198163 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 32 16 16 16 16 16 16 14 12 12 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 R46 R47 1 1 1 1 2 3 3 4 7 8 8 9 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 24 24 25 25 26 27 28 28 28 2 4 5 6 22 23 27 45 27 12 25 10 11 12 29 13 14 15 16 17 18 30 19 31 20 32 21 33 24 34 22 35 22 36 23 37 23 38 26 39 26 40 41 28 42 43 44 1.6954 1.6606 1.4165 1.4204 1.3872 1.3992 1.3937 0.982 1.2014 1.3609 1.3586 1.5174 1.5177 1.5227 1.1292 1.4046 1.4048 1.4081 1.4009 1.4111 1.3958 1.0899 1.3957 1.0943 1.3919 1.0899 1.3983 1.0938 1.396 1.087 1.4001 1.0874 1.3988 1.0934 1.4053 1.0876 1.3947 1.0932 1.3983 1.0903 1.4031 1.0968 1.0867 1.4882 1.103 1.1022 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 23 1 12 10 10 10 11 11 12 9 9 13 9 9 15 8 8 9 10 10 18 10 10 19 11 11 20 11 11 21 12 12 24 13 13 22 14 14 22 15 15 23 16 16 23 2 2 18 3 3 20 17 17 26 8 8 26 24 24 25 3 3 7 27 27 27 42 42 43 1 1 1 1 1 1 2 3 4 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 28 28 28 28 28 28 4 5 6 5 6 6 22 27 45 25 11 12 29 12 29 29 13 14 14 15 16 16 9 17 17 18 30 30 19 31 31 20 32 32 21 33 33 24 34 34 22 35 35 22 36 36 23 37 37 23 38 38 18 19 19 20 21 21 26 39 39 26 40 40 25 41 41 7 28 28 42 43 44 43 44 44 89.919 109.7204 109.5212 109.4663 109.8386 123.2924 121.2416 124.3118 115.5768 118.5473 110.914 112.5076 107.4272 112.2227 107.2321 106.1609 118.8412 121.5177 119.6396 118.2381 122.3055 119.4518 118.7626 121.78 119.4573 120.7083 120.2881 119.0028 120.7533 119.7773 119.4654 120.7402 120.0953 119.1637 120.9225 120.2853 118.7921 118.9597 120.6628 120.3767 118.1398 121.6569 120.2029 118.1213 120.3257 121.5512 118.3053 121.7187 119.9757 118.2344 120.4414 121.324 115.463 121.8188 122.6368 112.0913 125.5584 122.3443 119.5592 120.1834 120.2575 122.7985 115.7309 121.4706 118.3518 120.9988 120.6492 123.4753 106.7268 129.7978 112.6948 110.6884 110.6483 107.7162 107.6469 107.2246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 2 5 6 1 1 27 27 23 23 25 25 12 12 11 11 12 12 29 29 10 10 12 12 29 29 10 10 11 11 29 29 9 9 14 14 9 9 13 13 9 9 16 16 9 9 15 15 8 8 9 9 10 10 30 30 10 10 31 31 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 8 8 40 40 3 3 3 7 7 7 1 1 1 1 1 1 2 2 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 27 27 2 2 2 4 4 4 22 22 23 23 27 27 12 12 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 28 28 28 28 28 28 22 22 22 45 45 45 18 19 20 21 7 28 9 17 26 40 13 14 13 14 13 14 15 16 15 16 15 16 8 17 8 17 8 17 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 24 34 24 34 22 35 22 35 22 36 22 36 23 37 23 37 23 38 23 38 26 39 26 39 2 19 2 19 2 18 2 18 3 21 3 21 3 20 3 20 25 41 25 41 24 41 24 41 42 43 44 42 43 44 169.0176 -80.2804 57.9439 -5.6144 -116.5543 105.1624 136.7655 -46.4336 -174.2963 6.5814 0.4236 -179.6876 179.2556 -0.6348 0.2454 -179.7535 120.4362 -59.1168 -112.9361 67.511 3.5417 -176.0113 -95.2516 83.9639 137.9635 -42.821 21.7627 -159.0218 -45.5898 134.3031 80.333 -99.7741 -162.8224 17.0706 -179.7279 0.5837 -0.1663 -179.8548 179.4384 -1.2957 -0.1111 179.1549 179.6403 -0.0546 0.4018 -179.2931 -179.6749 0.2046 -0.4686 179.4109 0.509 -179.1825 -179.3807 0.9279 0.3099 -179.9186 -179.9977 -0.2262 0.2291 -179.293 -179.0392 1.4388 -0.1273 -179.9191 179.5704 -0.2213 0.257 -179.6093 -179.6242 0.5095 0.0173 179.9981 179.7097 -0.3095 176.5828 -0.1891 -3.1921 -179.964 -176.6482 -0.0784 2.8677 179.4375 -179.2431 -0.0883 0.5523 179.7072 179.0621 0.0247 -1.0729 179.8898 -0.3837 179.717 179.6355 -0.2638 0.2623 -179.838 -179.7388 0.1608 -0.1581 -120.8555 120.4221 179.7212 59.0237 -59.6986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 270 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 45 45 45 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= 21321 NPrTT= 109449 LenC2= 16593 LenP2D= 50660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.98D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00114 0.00250 0.00480 0.00631 0.00836 0.01445 0.01524 0.01566 0.01705 0.01866 0.01898 0.02016 0.02028 0.02032 0.02035 0.02054 0.02078 0.02079 0.02086 0.02093 0.02102 0.02105 0.02106 0.02109 0.02116 0.02126 0.02127 0.02140 0.02146 0.02186 0.02223 0.02236 0.02508 0.02774 0.03640 0.04806 0.05716 0.05973 0.06232 0.06570 0.06667 0.07537 0.11297 0.13972 0.15616 0.15849 0.15886 0.15975 0.15998 0.16000 0.16000 0.16003 0.16006 0.16014 0.16019 0.16041 0.16096 0.16115 0.16306 0.16546 0.17076 0.17972 0.20598 0.21068 0.21878 0.21999 0.22075 0.22394 0.22507 0.22959 0.23064 0.23643 0.23957 0.24249 0.24539 0.24725 0.25333 0.25511 0.26031 0.26686 0.27111 0.28302 0.30423 0.30905 0.31675 0.33332 0.33500 0.33727 0.34042 0.34103 0.34405 0.34446 0.34604 0.34789 0.34822 0.34880 0.35092 0.35130 0.35181 0.35384 0.36179 0.37586 0.41032 0.41224 0.41365 0.41872 0.42101 0.43091 0.43890 0.43938 0.44718 0.44942 0.45209 0.45379 0.45542 0.45829 0.46093 0.46119 0.46570 0.48217 0.49295 0.51092 0.51782 0.52601 0.54072 0.75445 0.84042 1.08501 RFO step: Lambda=-5.60672512D-08. 1 2 3 0.00124305 0.00000108 0.00000000 0.00000096 0.00000004 0.00000004 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 R45 R46 R47 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 4.04820 3.47133 3.04854 3.05782 2.56916 2.70087 2.67309 1.89700 2.35597 2.58693 2.57505 2.90247 2.91624 2.90174 2.09000 2.69453 2.69550 2.68271 2.67556 2.67884 2.64924 2.07193 2.64763 2.06424 2.65891 2.07255 2.66995 2.06851 2.66916 2.06935 2.70693 2.06890 2.71043 2.06855 2.67010 2.06730 2.67347 2.05992 2.66974 2.06927 2.67039 2.07083 2.06754 2.85747 2.08606 2.08541 2.07733 1.50226 2.10308 1.90047 1.86251 1.92705 2.07579 2.06371 2.18632 1.80857 2.06817 1.93816 1.95628 1.86064 1.98926 1.85859 1.85119 2.08046 2.12351 2.07920 2.06871 2.14717 2.06693 2.06273 2.12459 2.09584 2.11264 2.08336 2.08715 2.10407 2.07818 2.10057 2.11127 2.09217 2.07974 2.12175 2.07927 2.08200 2.08288 2.09561 2.10469 2.08737 2.12756 2.06812 2.09570 2.11793 2.06956 2.08548 2.12079 2.07692 2.07119 2.10669 2.10530 2.08926 2.10671 2.08667 1.97320 2.20028 2.10971 2.07611 2.10115 2.10592 2.15136 2.02299 2.10884 2.06325 2.12031 2.09963 2.17685 1.89679 2.20954 1.92190 1.92304 1.91222 1.87248 1.91617 1.91773 2.76560 -1.64825 0.84149 -0.19512 -2.30171 1.70214 1.79941 -1.37763 -3.13150 0.00906 0.00150 -3.13916 3.13236 -0.00107 -0.00218 -3.14021 2.02616 -1.11000 -2.00975 1.13727 0.00849 -3.12767 -1.60711 1.50453 2.44659 -0.72496 0.41182 -2.75972 -1.03532 2.09825 1.18483 -1.96479 -3.05930 0.07428 3.13942 0.00648 -0.00746 -3.14041 3.13866 -0.03196 0.00249 3.11506 3.11651 -0.02333 0.00347 -3.13637 -3.11927 0.04200 -0.00759 -3.12952 0.00145 -3.13976 -3.13183 0.01014 0.02729 -3.13219 -3.12297 0.00074 -0.01758 3.12339 -3.12977 0.01120 -0.00019 3.13963 3.13967 -0.00370 0.00825 -3.13330 3.13015 -0.01141 0.00134 3.13967 -3.14063 -0.00231 3.06465 -0.04190 -0.05967 3.11696 -3.06897 0.03723 0.07323 -3.10376 3.14147 0.00085 0.00161 -3.13901 3.13791 -0.00479 -0.00372 3.13676 -0.00432 3.13578 3.14055 -0.00254 0.00491 -3.13521 -3.14041 0.00266 1.04038 -1.02171 -3.13359 -2.10026 2.12083 0.00896 -0.00003 0.00000 -0.00005 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00007 0.00006 -0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00001 -0.00003 -0.00005 -0.00019 0.00014 0.00012 0.00005 0.00003 -0.00001 0.00000 -0.00013 -0.00012 -0.00010 -0.00011 0.00003 0.00002 0.00002 -0.00007 0.00004 -0.00002 0.00003 -0.00002 -0.00016 -0.00009 -0.00017 -0.00010 -0.00017 -0.00009 -0.00019 -0.00021 -0.00014 -0.00017 -0.00018 -0.00020 -0.00006 0.00000 -0.00008 -0.00002 -0.00006 0.00000 0.00007 0.00010 0.00000 0.00003 -0.00008 -0.00002 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00005 0.00001 -0.00005 -0.00002 -0.00008 0.00000 0.00000 -0.00005 -0.00006 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00004 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00136 0.00160 0.00151 0.00126 0.00151 0.00141 -0.00047 -0.00015 -0.00001 0.00003 0.00002 0.00003 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0.00033 0.00093 0.00093 -0.00044 -0.00039 -0.00003 -0.00021 0.00036 0.00020 -0.00012 0.00010 -0.00010 0.00006 0.00144 0.00096 0.00152 0.00104 0.00142 0.00094 0.00063 0.00085 0.00071 0.00093 0.00060 0.00081 0.00006 -0.00015 0.00014 -0.00008 0.00024 0.00002 -0.00019 -0.00016 0.00028 0.00031 0.00029 0.00030 -0.00019 -0.00019 0.00015 0.00008 -0.00006 -0.00013 -0.00021 -0.00004 0.00000 0.00018 -0.00005 -0.00004 0.00017 0.00018 -0.00020 -0.00015 -0.00024 -0.00018 0.00003 0.00005 0.00003 0.00004 0.00004 -0.00003 0.00011 0.00004 0.00007 0.00017 -0.00010 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00010 0.00004 0.00005 -0.00001 -0.00001 0.00004 -0.00003 0.00003 -0.00014 0.00004 -0.00007 0.00011 0.00011 -0.00009 0.00000 -0.00019 0.00000 -0.00004 -0.00002 -0.00006 0.00005 0.00009 -0.00012 -0.00008 0.00079 0.00077 0.00075 0.00062 0.00061 0.00059 -0.00067 -0.00014 -0.00009 -0.00006 0.00003 0.00004 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00011 -0.00010 0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00005 -0.00001 0.00004 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00015 0.00015 -0.00009 -0.00006 -0.00043 0.00047 -0.00001 -0.00004 0.00002 0.00034 -0.00002 0.00006 0.00000 0.00012 -0.00024 -0.00008 0.00012 0.00000 0.00007 0.00003 -0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00006 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00001 0.00008 -0.00017 -0.00023 0.00017 0.00013 0.00084 0.00075 0.00088 0.00033 0.00080 0.00081 -0.00054 -0.00050 0.00000 -0.00019 0.00038 0.00013 -0.00008 0.00008 -0.00007 0.00005 0.00128 0.00087 0.00135 0.00094 0.00126 0.00085 0.00044 0.00063 0.00057 0.00076 0.00042 0.00061 0.00000 -0.00015 0.00006 -0.00009 0.00018 0.00002 -0.00012 -0.00006 0.00028 0.00034 0.00022 0.00028 -0.00019 -0.00013 0.00011 0.00006 -0.00007 -0.00012 -0.00020 0.00000 -0.00001 0.00020 -0.00004 -0.00003 0.00012 0.00014 -0.00019 -0.00020 -0.00026 -0.00026 0.00003 0.00005 -0.00003 -0.00001 0.00006 -0.00002 0.00011 0.00003 0.00010 0.00017 -0.00011 -0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00007 0.00003 0.00007 0.00003 0.00001 0.00005 0.00000 0.00004 -0.00015 0.00003 -0.00007 0.00011 0.00010 -0.00011 0.00003 -0.00017 0.00002 -0.00002 -0.00001 -0.00005 0.00002 0.00006 -0.00010 -0.00007 0.00214 0.00237 0.00226 0.00189 0.00211 0.00200 4.04753 3.47119 3.04845 3.05776 2.56919 2.70091 2.67312 1.89697 2.35596 2.58689 2.57504 2.90258 2.91614 2.90174 2.08999 2.69451 2.69552 2.68269 2.67561 2.67883 2.64928 2.07191 2.64761 2.06419 2.65890 2.07255 2.66995 2.06851 2.66916 2.06935 2.70689 2.06889 2.71039 2.06855 2.67008 2.06730 2.67346 2.05992 2.66974 2.06927 2.67039 2.07083 2.06754 2.85755 2.08591 2.08556 2.07725 1.50220 2.10265 1.90094 1.86250 1.92702 2.07581 2.06404 2.18630 1.80862 2.06817 1.93828 1.95604 1.86056 1.98938 1.85860 1.85126 2.08049 2.12348 2.07921 2.06868 2.14722 2.06691 2.06267 2.12461 2.09588 2.11263 2.08337 2.08715 2.10407 2.07823 2.10052 2.11128 2.09214 2.07976 2.12176 2.07926 2.08199 2.08288 2.09561 2.10469 2.08737 2.12756 2.06813 2.09570 2.11793 2.06955 2.08549 2.12080 2.07689 2.07118 2.10670 2.10531 2.08926 2.10669 2.08670 1.97318 2.20030 2.10971 2.07610 2.10115 2.10593 2.15135 2.02300 2.10883 2.06325 2.12031 2.09962 2.17686 1.89674 2.20958 1.92192 1.92312 1.91205 1.87225 1.91634 1.91786 2.76644 -1.64750 0.84237 -0.19479 -2.30091 1.70295 1.79887 -1.37813 -3.13149 0.00888 0.00188 -3.13903 3.13228 -0.00099 -0.00225 -3.14017 2.02744 -1.10913 -2.00841 1.13821 0.00975 -3.12682 -1.60667 1.50517 2.44715 -0.72420 0.41224 -2.75911 -1.03532 2.09810 1.18489 -1.96488 -3.05912 0.07430 3.13930 0.00642 -0.00719 -3.14007 3.13887 -0.03169 0.00230 3.11492 3.11662 -0.02327 0.00340 -3.13649 -3.11947 0.04200 -0.00761 -3.12932 0.00141 -3.13979 -3.13171 0.01028 0.02709 -3.13238 -3.12323 0.00048 -0.01755 3.12344 -3.12980 0.01119 -0.00012 3.13961 3.13978 -0.00367 0.00835 -3.13313 3.13004 -0.01145 0.00133 3.13969 -3.14066 -0.00230 3.06472 -0.04187 -0.05960 3.11700 -3.06895 0.03728 0.07323 -3.10372 3.14132 0.00088 0.00154 -3.13890 3.13801 -0.00489 -0.00369 3.13659 -0.00430 3.13576 3.14054 -0.00259 0.00493 -3.13515 -3.14052 0.00259 1.04252 -1.01934 -3.13133 -2.09838 2.12295 0.01096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.005266 0.001243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.680757e-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 R45 R46 R47 1 1 1 1 2 3 3 4 7 8 8 9 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 24 24 25 25 26 27 28 28 28 2 4 5 6 22 23 27 45 27 12 25 10 11 12 29 13 14 15 16 17 18 30 19 31 20 32 21 33 24 34 22 35 22 36 23 37 23 38 26 39 26 40 41 28 42 43 44 2.1422 1.8369 1.6132 1.6181 1.3595 1.4292 1.4145 1.0039 1.2467 1.3689 1.3627 1.5359 1.5432 1.5355 1.106 1.4259 1.4264 1.4196 1.4158 1.4176 1.4019 1.0964 1.4011 1.0923 1.407 1.0967 1.4129 1.0946 1.4125 1.0951 1.4324 1.0948 1.4343 1.0946 1.413 1.094 1.4147 1.0901 1.4128 1.095 1.4131 1.0958 1.0941 1.5121 1.1039 1.1035 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 4 4 5 1 23 1 12 10 10 10 11 11 12 9 9 13 9 9 15 8 8 9 10 10 18 10 10 19 11 11 20 11 11 21 12 12 24 13 13 22 14 14 22 15 15 23 16 16 23 2 2 18 3 3 20 17 17 26 8 8 26 24 24 25 3 3 7 27 27 27 42 42 43 1 1 1 1 1 1 2 3 4 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 28 28 28 28 28 28 4 5 6 5 6 6 22 27 45 25 11 12 29 12 29 29 13 14 14 15 16 16 9 17 17 18 30 30 19 31 31 20 32 32 21 33 33 24 34 34 22 35 35 22 36 36 23 37 37 23 38 38 18 19 19 20 21 21 26 39 39 26 40 40 25 41 41 7 28 28 42 43 44 43 44 44 86.0732 120.4976 108.889 106.7139 110.4121 118.9337 118.2418 125.267 103.6232 118.4973 111.0485 112.0867 106.6065 113.9759 106.4896 106.0653 119.2017 121.6679 119.1296 118.5281 123.0237 118.4266 118.1857 121.7301 120.0826 121.0454 119.3676 119.5851 120.5544 119.0707 120.3538 120.9671 119.8727 119.1602 121.5675 119.1335 119.2896 119.3405 120.0695 120.59 119.5975 121.9002 118.4946 120.0747 121.3483 118.5769 119.4891 121.5123 118.9986 118.6707 120.7043 120.625 119.706 120.7055 119.5576 113.0559 126.0666 120.8775 118.9523 120.387 120.6604 123.2636 115.9086 120.8275 118.2156 121.4846 120.2998 124.7242 108.6782 126.5976 110.1169 110.1819 109.5622 107.2853 109.7883 109.8778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 2 5 6 1 1 27 27 23 23 25 25 12 12 11 11 12 12 29 29 10 10 12 12 29 29 10 10 11 11 29 29 9 9 14 14 9 9 13 13 9 9 16 16 9 9 15 15 8 8 9 9 10 10 30 30 10 10 31 31 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 8 8 40 40 3 3 3 7 7 1 1 1 1 1 1 2 2 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 27 2 2 2 4 4 4 22 22 23 23 27 27 12 12 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 28 28 28 28 28 22 22 22 45 45 45 18 19 20 21 7 28 9 17 26 40 13 14 13 14 13 14 15 16 15 16 15 16 8 17 8 17 8 17 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 24 34 24 34 22 35 22 35 22 36 22 36 23 37 23 37 23 38 23 38 26 39 26 39 2 19 2 19 2 18 2 18 3 21 3 21 3 20 3 20 25 41 25 41 24 41 24 41 42 43 44 42 43 158.457 -94.4379 48.2141 -11.1795 -131.8782 97.5254 103.0985 -78.9324 -179.4216 0.5193 0.0859 -179.8607 179.4711 -0.0614 -0.125 -179.921 116.0904 -63.5984 -115.1504 65.1609 0.4866 -179.2021 -92.0806 86.2035 140.1791 -41.5369 23.5956 -158.1204 -59.3195 120.221 67.8855 -112.574 -175.2847 4.2558 179.8756 0.371 -0.4277 -179.9323 179.8319 -1.8314 0.1429 178.4797 178.5629 -1.3369 0.1988 -179.701 -178.7208 2.4062 -0.4351 -179.3081 0.0833 -179.8949 -179.4405 0.5812 1.5634 -179.4611 -178.9331 0.0424 -1.0075 178.9571 -179.3229 0.6417 -0.0107 179.8877 179.8898 -0.2118 0.4729 -179.5248 179.3441 -0.6536 0.0768 179.8896 -179.9451 -0.1323 175.5917 -2.4008 -3.4187 178.5888 -175.8388 2.1332 4.1956 -177.8324 179.9932 0.0488 0.0922 -179.8521 179.7889 -0.2744 -0.2134 179.7233 -0.2474 179.6669 179.9403 -0.1453 0.2813 -179.6341 -179.9323 0.1522 59.6092 -58.5399 -179.5414 -120.3361 121.5147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.28209999999973 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AuxInfo=1/0/N:28,24,26,17,13,14,15,16,18,19,20,21,25,27,10,11,22,23,12,9,8,7,2,3;4,5,6,1/E:(5,6)(7,8)(9,10)(11,12);(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1;2.1,3.1,4.3/rA:45S3O1OOO1O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s9;s9;s8s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s2s18s19;s3s20s21;s17;s8;s24s25;s3s7;s27;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s26;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.142215 0.000000 11.262991 9.423660 0.000000 1.836949 2.724792 11.755685 0.000000 1.613218 3.270974 12.457772 2.771527 0.000000 1.618129 3.074380 11.141724 2.840089 2.783275 0.000000 11.817686 10.202850 2.358892 12.258733 13.163693 11.403966 0.000000 7.314844 6.542507 6.850511 8.667920 8.211833 6.617010 7.047326 0.000000 7.080672 5.738294 5.795401 8.308641 7.880366 6.932476 6.803999 2.493513 0.000000 5.600262 4.203192 6.488923 6.782772 6.463291 5.569639 7.439661 3.056901 1.535921 0.000000 8.006097 6.442395 4.255833 9.004037 8.975123 7.845960 5.340650 3.170940 1.543209 2.538334 0.000000 7.473653 6.507206 6.635828 8.874890 8.216919 7.047171 7.271889 1.368944 1.535534 2.547651 2.581702 0.000000 5.158598 3.685491 7.366545 6.353479 5.767863 5.511817 8.576112 4.311039 2.555229 1.425886 3.600164 3.601292 0.000000 4.978271 3.698099 6.656355 6.026861 6.117580 4.696050 7.222071 3.077185 2.587280 1.426397 3.170688 3.199843 2.459246 0.000000 8.730981 6.960366 3.681658 9.602621 9.639545 8.787297 5.342211 4.556511 2.547436 3.380668 1.419628 3.782504 4.029003 4.184754 0.000000 8.429791 6.964113 3.787384 9.332485 9.561100 8.049113 4.277015 3.088297 2.601471 3.384563 1.415848 3.085584 4.660932 3.462163 2.435899 0.000000 8.320464 7.495901 7.517165 9.849203 8.848497 7.935264 8.254720 2.434076 2.559214 3.641480 3.616073 1.417581 4.355397 4.490716 4.556425 4.243891 0.000000 3.959688 2.414618 8.272364 5.059341 4.561148 4.598626 9.402763 5.270662 3.854946 2.461775 4.786410 4.792346 1.401918 2.843599 5.187626 5.689493 5.589649 0.000000 3.719358 2.428369 7.635646 4.637707 4.999827 3.572535 8.171361 4.310635 3.871937 2.455497 4.464266 4.494011 2.833011 1.401064 5.304290 4.744338 5.695459 2.477119 0.000000 9.743431 7.883001 2.370846 10.442802 10.753193 9.783475 4.333711 5.547979 3.855191 4.612171 2.459811 4.961663 5.296443 5.174752 1.407036 2.817871 5.754846 6.334501 6.225964 0.000000 9.481021 7.895759 2.534759 10.201515 10.691184 9.128760 2.904121 4.418277 3.900882 4.625194 2.468867 4.456168 5.805527 4.614999 2.831651 1.412879 5.514579 6.764872 5.761873 2.459610 0.000000 3.032114 1.359540 8.386957 3.993806 4.076143 3.505244 9.214637 5.286557 4.380647 2.845062 5.141884 5.173194 2.449686 2.456474 5.733377 5.726359 6.184479 1.432445 1.434296 6.740859 6.744567 0.000000 10.081223 8.305344 1.429236 10.717058 11.232598 9.931927 2.953358 5.483609 4.375311 5.115002 2.833067 5.225202 6.057111 5.346196 2.435877 2.432223 6.151844 7.031733 6.418570 1.412957 1.414738 7.186304 0.000000 8.963942 8.412459 8.502411 10.571808 9.441744 8.383897 8.962200 2.830429 3.852802 4.809408 4.811787 2.442704 5.564829 5.425957 5.841667 5.162862 1.412460 6.687629 6.571807 6.948052 6.387611 7.154064 7.176965 0.000000 8.007904 7.533195 7.874608 9.449040 8.818872 7.124058 7.829851 1.362656 3.746876 4.324593 4.427894 2.347524 5.475489 4.275613 5.785363 4.210617 2.764635 6.373362 5.369488 6.725118 5.422795 6.347328 6.564966 2.424980 0.000000 8.819227 8.432527 8.672107 10.385831 9.428748 8.004790 8.771190 2.442548 4.326374 5.094957 5.152803 2.790966 6.053043 5.341191 6.378894 5.155305 2.433698 7.039983 6.434086 7.385635 6.353593 7.230023 7.367651 1.412763 1.413109 0.000000 12.013599 10.254809 1.414538 12.429224 13.302171 11.760442 1.246728 7.467717 6.805925 7.467061 5.273144 7.473280 8.463319 7.428685 4.944182 4.484171 8.399428 9.314065 8.371803 3.723335 3.078905 9.265379 2.525521 9.245016 8.368705 9.236733 0.000000 13.252531 11.413134 2.378526 13.561230 14.536728 13.083653 2.467521 8.948454 8.136485 8.782184 6.593584 8.882000 9.675396 8.793090 6.053225 5.933950 9.753795 10.492861 9.672964 4.705692 4.547504 10.482701 3.765253 10.629515 9.857479 10.684131 1.512107 0.000000 7.502721 6.127198 6.154590 8.770904 8.123648 7.530044 7.444487 3.366393 1.105980 2.133827 2.138594 2.126262 2.554392 3.454660 2.585141 3.432300 2.558813 3.955575 4.589150 3.980876 4.589927 4.799729 4.791032 3.967789 4.472356 4.760492 7.295421 8.527801 0.000000 5.993677 4.573511 7.544690 7.215177 6.391794 6.445002 8.964472 4.775792 2.740155 2.183726 3.808912 3.795243 1.096416 3.451264 3.984865 5.064192 4.240024 2.164548 3.929388 5.305779 6.173798 3.444061 6.258528 5.517015 5.884508 6.244029 8.742129 9.890928 2.271537 0.000000 5.710604 4.591317 6.285662 6.700021 6.934042 5.166820 6.535974 2.564078 2.786128 2.177610 3.064114 3.077944 3.445223 1.092350 4.267930 2.908229 4.466155 3.935566 2.168640 5.101843 4.033105 3.450738 4.997130 5.246993 3.710346 4.942208 6.896854 8.324658 3.832238 4.348032 0.000000 8.681065 6.887992 4.535606 9.592757 9.438174 8.904173 6.371304 5.063565 2.733186 3.454968 2.183844 4.067489 3.719218 4.518649 1.096747 3.433957 4.628446 4.897101 5.527368 2.164815 3.928361 5.688713 3.426285 5.996816 6.282087 6.726716 5.872881 6.858722 2.338574 3.410126 4.831499 0.000000 8.137170 6.900252 4.692745 9.112549 9.296775 7.562134 4.732506 2.355729 2.810543 3.457557 2.170674 2.812205 4.856883 3.252357 3.427575 1.094610 4.044965 5.806391 4.534914 3.912423 2.169704 5.679704 3.424023 4.738680 3.360128 4.463417 5.179390 6.677078 3.803160 5.383072 2.441547 4.339162 0.000000 8.668585 7.732921 7.624907 10.190094 9.079611 8.470843 8.641164 3.417063 2.762369 3.885410 3.804835 2.182719 4.310610 4.986968 4.434457 4.701018 1.095052 5.608315 6.145897 5.674664 5.893088 6.428497 6.295689 2.183667 3.859287 3.433523 8.633909 9.902218 2.298548 3.922159 5.134792 4.268467 4.731456 0.000000 4.028294 2.638321 9.072188 5.043546 4.296401 4.983339 10.338498 6.264823 4.742093 3.464506 5.689242 5.687705 2.187723 3.938031 5.924045 6.685355 6.329167 1.094813 3.459826 7.060629 7.725385 2.178731 7.876081 7.426764 7.323819 7.882918 10.171907 11.283974 4.648841 2.521894 5.030024 5.472030 6.859657 6.211938 0.000000 3.598473 2.661365 8.040082 4.272225 5.075531 3.171359 8.306925 4.801483 4.765799 3.456225 5.211813 5.239075 3.927257 2.181039 6.107190 5.235688 6.487972 3.459794 1.094632 6.895223 6.138842 2.181154 6.902336 7.236658 5.733059 6.907184 8.622183 9.923095 5.577666 5.023655 2.522575 6.444361 4.897089 7.044636 4.348565 0.000000 10.428138 8.481248 2.528538 11.049513 11.386746 10.593617 4.800249 6.587925 4.734457 5.432794 3.458675 5.906938 5.916174 6.075696 2.187601 3.911628 6.590781 6.902962 7.034733 1.093969 3.440762 7.404332 2.166084 7.818331 7.763955 8.356063 3.940756 4.595153 4.676972 5.800490 6.099061 2.513354 5.006164 6.372534 7.511026 7.729548 0.000000 9.974059 8.486380 2.819849 10.629379 11.263541 9.487827 2.228465 4.829131 4.780746 5.433188 3.455814 5.125154 6.687734 5.201417 3.921709 2.181117 6.195939 7.571535 6.281642 3.448115 1.090064 7.393331 2.181954 6.901524 5.666946 6.671376 2.826534 4.336319 5.556983 7.139059 4.450980 5.018416 2.505067 6.692468 8.570736 6.492377 4.338853 0.000000 9.746843 9.264981 9.293380 11.410119 10.089672 9.210103 9.821969 3.925429 4.738176 5.720878 5.699953 3.440144 6.325195 6.437573 6.599185 6.128598 2.181471 7.451571 7.548450 7.700472 7.301781 8.026515 8.004372 1.095012 3.427722 2.184657 10.061692 11.401199 4.659276 6.134466 6.318564 6.648215 5.769655 2.523622 8.096097 8.245527 8.498594 7.831237 0.000000 8.115681 7.788167 8.239493 9.477575 9.020764 7.053424 7.894541 2.088683 4.582139 4.976774 5.109801 3.318711 6.182469 4.625995 6.508159 4.639798 3.859770 6.938404 5.585324 7.335161 5.731413 6.697634 6.996804 3.429517 1.095835 2.187428 8.573837 10.078215 5.416835 6.718407 3.899996 7.103969 3.639045 4.954000 7.924768 5.742212 8.407127 5.784847 4.352811 0.000000 9.499780 9.290736 9.566912 11.091430 10.061845 8.575422 9.502423 3.420653 5.419409 6.143793 6.208478 3.884292 7.080537 6.302212 7.436036 6.112362 3.438335 8.008125 7.324929 8.396830 7.243562 8.141272 8.305688 2.192598 2.180364 1.094095 10.043674 11.488438 5.840660 7.276358 5.853311 7.800065 5.355365 4.358631 8.832130 7.713214 9.369768 7.459286 2.542592 2.526677 0.000000 13.050705 11.139430 2.638706 13.240270 14.331476 12.993376 3.172992 9.337337 8.319582 8.817383 6.796142 9.219993 9.596611 8.819864 6.134497 6.262744 10.149070 10.313265 9.582656 4.767525 4.931723 10.294609 4.011183 11.121820 10.345297 11.219694 2.157139 1.103893 8.678709 9.819329 8.452391 6.855222 7.067315 10.250294 11.042926 9.829077 4.514633 4.844924 11.919603 10.588882 12.078709 0.000000 13.840951 11.973603 2.631111 14.235582 15.058042 13.710235 3.179264 9.241964 8.321766 9.105655 6.791246 9.051113 9.951563 9.273818 6.122517 6.266082 9.788801 10.860915 10.232877 4.753381 4.935610 10.983990 4.006161 10.663186 10.125241 10.828250 2.157705 1.103550 8.593074 10.051191 8.846930 6.839615 7.071805 9.844833 11.616531 10.576089 4.492140 4.854714 11.353922 10.431283 11.627919 1.777731 0.000000 13.908482 12.129749 3.329924 14.170944 15.247231 13.654846 2.623713 9.540786 8.951112 9.581080 7.415869 9.598069 10.543613 9.479915 7.003190 6.609619 10.492385 11.332829 10.337041 5.696794 5.197589 11.227976 4.632690 11.282483 10.368946 11.229834 2.146625 1.099277 9.415391 10.817670 8.925144 7.860681 7.235234 10.715251 12.160240 10.495856 5.664279 4.775185 12.066583 10.491591 11.973756 1.802395 1.803103 0.000000 2.291456 2.267271 10.956326 1.003852 3.433605 3.255289 11.502576 8.394587 7.868346 6.342893 8.429965 8.566822 5.944507 5.573620 8.947398 8.745652 9.617015 4.669855 4.180620 9.707383 9.528940 3.553910 9.974473 10.434152 9.283915 10.281647 11.627888 12.713181 8.344200 6.829229 6.253607 8.959844 8.606036 9.935563 4.716646 3.828828 10.276444 9.964012 11.312868 9.340759 11.051404 12.351821 13.397535 13.327725 0.000000 0.2085251 0.0707612 0.0591242 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= 300 300 301 301 301 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 21321 NPrTT= 109449 LenC2= 16321 LenP2D= 49588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.64D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 297 297 297 297 297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1673.72346940655 -1673.70294059583 0.020528810712 -1674.21687142197 -0.513930826138 -1672.85124328469 1.365628137281 -1674.39277111863 -1.541527833934 -1674.50904195938 -0.116270840750 -1674.51820361602 -0.009161656642 -1674.51972700031 -0.001523384291 -1674.52000860683 -0.000281606521 -1674.52004430420 -0.000035697372 -1674.52022359959 -0.000179295394 -1674.52022883096 -0.000005231369 -1674.52022538475 0.000003446209 -1674.52023252910 -0.000007144350 -1674.52023271677 -0.000000187668 -1674.52023272678 -0.000000010005 -1674.52023272742 -0.000000000641 -1674.52023272756 -0.000000000138 -1674.52023272752 0.000000000034 -1674.52023273 19 1.670122488841e+03 -9.160802080401e+03 3.199226697948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 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. -1.81669358e+00 -6.77552351e-01 1.68675399e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 8 8 8 7 6 6 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 1 1 1 -0.018374736 0.080957344 0.110060376 -0.018197477 0.017264716 0.044070067 -0.003808751 0.005427513 0.012275869 0.040749567 0.043356830 0.008329997 0.127341859 -0.174264491 0.011319089 -0.090847020 0.052803238 -0.184969147 0.007839587 -0.020298697 -0.069194255 0.001474182 0.004336428 -0.002930488 0.001167311 -0.007900662 0.012152078 -0.003713287 -0.004884106 0.003811940 0.001469469 -0.005129159 0.004471364 0.000275881 -0.001474926 0.003566875 -0.001741983 -0.001817106 0.004237814 -0.006363751 -0.000848093 -0.009214867 0.001509344 -0.001375874 0.005157656 0.004432924 -0.002424761 -0.007044402 -0.000144288 0.003772577 0.002458646 0.002846925 0.000062728 0.001218412 -0.002088220 0.003373268 -0.008025834 0.000696351 0.000233548 -0.000209226 0.000706192 -0.000637902 -0.015622838 -0.010868263 -0.008775429 0.006553718 -0.002358794 0.002310410 0.009048716 -0.004220810 -0.010782370 0.004305525 0.001787317 0.004175905 -0.004879969 0.002220888 -0.003418196 -0.007946323 -0.011375183 0.019980754 0.056158742 -0.017162345 0.014248613 0.003345647 0.001060977 0.004566268 -0.012375761 -0.001992363 -0.002397461 0.003169994 0.001579381 0.000403990 0.002111334 0.002187021 -0.001719718 0.003744668 -0.000144269 -0.002170606 0.000556572 -0.001278881 0.000918429 0.005316764 0.003547072 0.000764777 0.002370527 -0.000109661 0.000338264 0.000865385 -0.002884544 0.002284636 0.001901352 0.001032411 -0.000665811 0.003510278 -0.000992783 -0.003216239 0.001246494 -0.000351673 -0.000759081 0.000271224 0.000580103 -0.003779151 -0.003671042 0.002809424 -0.002693548 -0.002460314 -0.000867035 -0.000832233 -0.002893656 -0.000012104 0.000258084 -0.003086575 -0.007415966 0.000427300 0.006917574 0.184969147 0.030896762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1674.62398086352 -1674.62424236608 -0.000261502561 -1674.62419242383 0.000049942253 -1674.62424515541 -0.000052731577 -1674.62424493085 0.000000224561 -1674.62424552055 -0.000000589699 -1674.62450317845 -0.000257657906 -1674.62450762762 -0.000004449164 -1674.62448902885 0.000018598770 -1674.62450788145 -0.000018852603 -1674.62450902812 -0.000001146669 -1674.62450908208 -0.000000053957 -1674.62450909211 -0.000000010034 -1674.62450909263 -0.000000000522 -1674.62450909269 -0.000000000063 -1674.62450909271 -0.000000000020 -1674.62450909 16 1.667543855703e+03 -8.972999165253e+03 3.107503053498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 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. (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 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0.45882 0.32068 1.13254 0.85915 0.97806 0.85707 1.19744 1.10357 1.07586 0.39895 0.38171 0.23917 1.15972 0.83031 0.88170 0.76908 0.83784 1.13600 0.96047 0.29532 0.25528 -0.05550 1.17423 0.81385 0.71029 0.81083 0.86621 0.87340 0.92090 0.06810 0.09618 0.20453 1.17449 0.81383 0.76221 0.42338 0.84633 0.78760 0.91035 -0.05644 0.07050 -0.23666 1.17441 0.81392 0.75293 0.41412 0.83761 0.81610 0.92227 -0.02972 0.08264 -0.28742 1.17444 0.81392 0.76588 0.38997 0.76125 0.91912 0.86362 0.20512 -0.02934 -0.09933 1.17439 0.81404 0.75339 0.54984 0.87785 0.82002 0.91653 0.12430 0.21647 0.15620 1.17438 0.81396 0.75670 0.55594 0.88713 0.79733 0.93003 0.07728 0.12677 0.15022 1.17439 0.81403 0.75154 0.55166 0.86464 0.81807 0.93119 0.14590 0.19528 0.16260 1.17437 0.81393 0.75084 0.58603 0.86333 0.81335 0.94000 0.10468 0.15794 0.14989 1.17438 0.81404 0.75466 0.52716 0.76628 0.91095 0.93968 0.23986 0.00960 0.20230 1.17443 0.81401 0.75824 0.56060 0.88820 0.79114 0.91935 0.12965 0.15879 0.13532 1.17442 0.81397 0.75857 0.56031 0.87184 0.80679 0.92009 0.09977 0.20278 0.12702 1.17435 0.81406 0.74956 0.56634 0.87565 0.83071 0.91969 0.15117 0.19247 0.12952 1.17435 0.81402 0.74945 0.56170 0.86554 0.81508 0.94670 0.10065 0.16656 0.14624 1.17446 0.81405 0.77505 0.34505 0.78317 0.81198 0.93451 0.03998 0.10092 -0.06306 1.17447 0.81401 0.77391 0.33295 0.76286 0.79376 0.96792 0.03058 0.11374 -0.11621 1.17445 0.81413 0.76108 0.51630 0.73105 0.94514 0.91801 0.22352 0.12746 -0.03121 1.17443 0.81415 0.77085 0.49810 0.74934 0.88827 0.94250 0.21082 0.14614 0.16912 1.17440 0.81416 0.75698 0.51844 0.75736 0.93206 0.92179 0.23429 0.06294 0.00057 1.17471 0.81401 0.81390 0.24059 0.82340 0.78182 0.80938 0.09136 0.11940 0.07172 1.17417 0.81432 0.72731 0.71820 0.88694 0.90767 0.95154 0.16649 0.18530 0.21693 0.51648 0.27362 0.51506 0.25150 0.51012 0.22045 0.51614 0.25547 0.50989 0.20894 0.51463 0.24856 0.50974 0.22750 0.50922 0.22836 0.51143 0.23242 0.50618 0.19227 0.51420 0.24256 0.51603 0.23712 0.51261 0.24936 0.50224 0.24416 0.50248 0.24471 0.50492 0.24686 0.46885 0.13339 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O N C C 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 H H H 1.107674 -0.395785 -0.280933 -0.561899 -0.468665 -0.479292 -0.223504 -0.070217 -0.538512 0.504413 0.503161 0.235351 -0.403018 -0.269749 -0.409318 -0.354358 -0.338907 -0.329731 -0.335549 -0.403520 -0.340270 0.283892 0.352014 -0.179916 -0.363719 -0.173009 0.259702 -0.748867 0.209893 0.233436 0.269423 0.228398 0.281167 0.236811 0.262761 0.262427 0.256150 0.301548 0.243242 0.246855 0.238031 0.253600 0.252815 0.248217 0.397757 0.00000 -3.49414782e+00 -1.21230002e+00 1.31517069e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.8812 -3.0814 3.3428 9.9773 -226.6021 -140.8447 -162.2142 -12.2652 -4.8528 3.4183 -50.0484 35.7090 14.3394 -12.2652 -4.8528 3.4183 -821.6285 -85.4408 45.1050 -105.8989 42.7417 63.0352 -48.0679 -41.1343 -13.2098 -13.2130 -19054.4227 -4113.2746 -1442.9885 -1016.7523 -495.0805 30.1782 -73.2960 -310.8301 -98.9319 -3360.8321 -3234.0536 -1024.2235 11.0798 -119.6907 84.6364 0 -1674.6245091 9.193E-9 2.056E-5 -37.2097809,26.5487547,10.6610262,-9.1188932,-3.6079024,2.5414486 C01 [X(C20H17N1O6S1)] -3.4941478 -1.2123 1.3151707 @ -0.000011286 -0.000016504 0.000029492 0.000008721 -0.000050069 -0.000009941 -0.000028651 -0.000001968 0.000007709 -0.000010611 0.000003989 0.000015918 -0.000024513 0.000028661 -0.000027099 0.000008646 -0.000005920 0.000003155 -0.000005644 -0.000013037 0.000004276 -0.000002807 -0.000003554 0.000015954 -0.000085356 -0.000010891 -0.000006930 0.000026280 0.000015706 0.000023309 0.000031507 -0.000008324 0.000032092 0.000024445 -0.000001805 -0.000009993 -0.000016854 -0.000013301 0.000003094 0.000003343 -0.000000953 -0.000027530 -0.000002319 0.000002996 -0.000005682 -0.000012376 0.000019097 -0.000017085 0.000000151 0.000005152 -0.000001084 0.000015638 0.000008622 -0.000003165 -0.000007360 -0.000005954 0.000002040 0.000005097 -0.000002225 -0.000008034 -0.000000715 -0.000004193 0.000000242 0.000013118 0.000031540 -0.000000585 0.000028227 -0.000007055 -0.000002826 0.000002953 -0.000001846 0.000002065 -0.000001797 0.000006306 0.000007045 -0.000004357 -0.000002063 0.000004867 0.000044600 0.000019416 -0.000042066 0.000014448 0.000123020 -0.000038157 0.000001843 0.000010372 -0.000000638 0.000006303 -0.000004164 -0.000006980 0.000014235 0.000002513 0.000013157 -0.000000615 -0.000001434 -0.000003614 -0.000001541 -0.000005805 -0.000000008 -0.000002726 0.000000246 0.000000564 -0.000004305 0.000006045 -0.000001020 0.000000676 -0.000003823 0.000003318 -0.000001577 0.000002305 -0.000004760 -0.000001893 -0.000001756 -0.000000785 -0.000002902 0.000001691 0.000002473 0.000001569 -0.000003297 0.000001316 -0.000001395 0.000000385 0.000003826 -0.000028413 -0.000064733 -0.000009643 -0.000030155 -0.000010558 0.000051811 0.000024080 -0.000031367 0.000005978 0.000014288 -0.000011464 -0.000006076 382.28209999999973 AuxInfo=1/0/N:28,24,26,17,13,14,15,16,18,19,20,21,25,27,10,11,22,23,12,9,8,7,2,3;4,5,6,1/E:(5,6)(7,8)(9,10)(11,12);(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1;2.1,3.1,4.3/rA:45S3O1OOO1O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s9;s9;s8s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s2s18s19;s3s20s21;s17;s8;s24s25;s3s7;s27;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s26;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000198163 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H17NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.28209999999973 0 1 AuxInfo=1/0/N:28,24,26,17,13,14,15,16,18,19,20,21,25,27,10,11,22,23,12,9,8,7,2,3;4,5,6,1/E:(5,6)(7,8)(9,10)(11,12);(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1;2.1,3.1,4.3/rA:45S3O1OOO1O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s9;s9;s8s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s2s18s19;s3s20s21;s17;s8;s24s25;s3s7;s27;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s26;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27516.inp" -scrdir="/scratch/" chk=000198163-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 000198163 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 32 16 16 16 16 16 16 14 12 12 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000046 0.114711 0.025622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.827626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2523.3277063124 322 752 322 104 104 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.28209999999973 AuxInfo=1/0/N:28,24,26,17,13,14,15,16,18,19,20,21,25,27,10,11,22,23,12,9,8,7,2,3;4,5,6,1/E:(5,6)(7,8)(9,10)(11,12);(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1;2.1,3.1,4.3/rA:45S3O1OOO1O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s9;s9;s8s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s2s18s19;s3s20s21;s17;s8;s24s25;s3s7;s27;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s26;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.142215 0.000000 11.262990 9.423659 0.000000 1.836950 2.724792 11.755684 0.000000 1.613218 3.270974 12.457771 2.771528 0.000000 1.618130 3.074381 11.141724 2.840090 2.783275 0.000000 11.817686 10.202850 2.358893 12.258733 13.163693 11.403967 0.000000 7.314844 6.542508 6.850511 8.667920 8.211833 6.617010 7.047327 0.000000 7.080671 5.738294 5.795401 8.308640 7.880366 6.932475 6.804000 2.493513 0.000000 5.600262 4.203193 6.488923 6.782772 6.463291 5.569639 7.439661 3.056901 1.535921 0.000000 8.006096 6.442395 4.255833 9.004036 8.975122 7.845960 5.340650 3.170940 1.543209 2.538333 0.000000 7.473653 6.507207 6.635827 8.874891 8.216919 7.047171 7.271889 1.368944 1.535535 2.547652 2.581702 0.000000 5.158597 3.685491 7.366545 6.353479 5.767863 5.511817 8.576113 4.311039 2.555229 1.425887 3.600164 3.601293 0.000000 4.978271 3.698099 6.656354 6.026861 6.117580 4.696050 7.222071 3.077185 2.587279 1.426397 3.170687 3.199844 2.459246 0.000000 8.730981 6.960366 3.681658 9.602620 9.639545 8.787297 5.342212 4.556512 2.547437 3.380668 1.419628 3.782505 4.029003 4.184754 0.000000 8.429791 6.964113 3.787384 9.332485 9.561101 8.049113 4.277015 3.088298 2.601471 3.384563 1.415848 3.085583 4.660933 3.462163 2.435899 0.000000 8.320463 7.495901 7.517165 9.849203 8.848497 7.935264 8.254720 2.434075 2.559214 3.641480 3.616073 1.417581 4.355397 4.490716 4.556425 4.243891 0.000000 3.959687 2.414619 8.272363 5.059341 4.561148 4.598626 9.402763 5.270662 3.854946 2.461775 4.786410 4.792347 1.401917 2.843599 5.187626 5.689493 5.589648 0.000000 3.719358 2.428369 7.635645 4.637707 4.999827 3.572536 8.171361 4.310635 3.871936 2.455497 4.464266 4.494011 2.833011 1.401064 5.304290 4.744339 5.695459 2.477119 0.000000 9.743431 7.883002 2.370846 10.442802 10.753193 9.783475 4.333711 5.547979 3.855191 4.612172 2.459812 4.961663 5.296444 5.174752 1.407036 2.817871 5.754846 6.334502 6.225965 0.000000 9.481021 7.895759 2.534758 10.201515 10.691184 9.128760 2.904121 4.418278 3.900882 4.625194 2.468867 4.456168 5.805527 4.614998 2.831651 1.412879 5.514579 6.764872 5.761872 2.459610 0.000000 3.032114 1.359540 8.386957 3.993806 4.076143 3.505245 9.214637 5.286557 4.380647 2.845062 5.141883 5.173195 2.449686 2.456474 5.733376 5.726359 6.184479 1.432445 1.434296 6.740859 6.744567 0.000000 10.081223 8.305344 1.429236 10.717058 11.232599 9.931928 2.953358 5.483609 4.375312 5.115002 2.833068 5.225202 6.057112 5.346196 2.435877 2.432223 6.151844 7.031733 6.418570 1.412957 1.414738 7.186304 0.000000 8.963941 8.412460 8.502411 10.571808 9.441744 8.383896 8.962201 2.830429 3.852803 4.809408 4.811787 2.442704 5.564829 5.425957 5.841667 5.162862 1.412460 6.687628 6.571808 6.948052 6.387612 7.154064 7.176966 0.000000 8.007903 7.533195 7.874608 9.449039 8.818871 7.124057 7.829852 1.362656 3.746876 4.324592 4.427894 2.347524 5.475489 4.275613 5.785363 4.210617 2.764635 6.373361 5.369488 6.725118 5.422796 6.347328 6.564966 2.424980 0.000000 8.819226 8.432527 8.672107 10.385830 9.428748 8.004789 8.771190 2.442547 4.326374 5.094956 5.152802 2.790965 6.053042 5.341190 6.378894 5.155304 2.433698 7.039982 6.434086 7.385635 6.353593 7.230023 7.367651 1.412764 1.413109 0.000000 12.013598 10.254809 1.414539 12.429223 13.302171 11.760442 1.246728 7.467717 6.805924 7.467061 5.273144 7.473280 8.463320 7.428684 4.944182 4.484170 8.399428 9.314065 8.371803 3.723335 3.078904 9.265378 2.525520 9.245016 8.368705 9.236733 0.000000 13.252531 11.413135 2.378527 13.561230 14.536729 13.083653 2.467521 8.948455 8.136486 8.782184 6.593585 8.882000 9.675397 8.793091 6.053226 5.933950 9.753796 10.492862 9.672965 4.705692 4.547505 10.482701 3.765253 10.629516 9.857480 10.684132 1.512108 0.000000 7.502721 6.127198 6.154589 8.770903 8.123648 7.530045 7.444487 3.366393 1.105981 2.133827 2.138594 2.126263 2.554392 3.454660 2.585141 3.432300 2.558813 3.955574 4.589150 3.980876 4.589927 4.799729 4.791033 3.967789 4.472356 4.760491 7.295420 8.527802 0.000000 5.993676 4.573511 7.544689 7.215176 6.391794 6.445001 8.964472 4.775792 2.740155 2.183726 3.808912 3.795243 1.096415 3.451263 3.984865 5.064192 4.240024 2.164547 3.929387 5.305779 6.173798 3.444060 6.258528 5.517015 5.884508 6.244029 8.742129 9.890928 2.271538 0.000000 5.710604 4.591317 6.285662 6.700021 6.934042 5.166820 6.535974 2.564078 2.786127 2.177610 3.064113 3.077945 3.445224 1.092350 4.267929 2.908229 4.466155 3.935566 2.168641 5.101843 4.033104 3.450738 4.997130 5.246993 3.710346 4.942207 6.896853 8.324658 3.832238 4.348032 0.000000 8.681065 6.887993 4.535605 9.592757 9.438174 8.904174 6.371304 5.063565 2.733186 3.454969 2.183844 4.067490 3.719218 4.518649 1.096746 3.433957 4.628446 4.897101 5.527367 2.164814 3.928361 5.688713 3.426284 5.996816 6.282087 6.726715 5.872880 6.858722 2.338574 3.410127 4.831498 0.000000 8.137170 6.900253 4.692745 9.112549 9.296775 7.562134 4.732506 2.355729 2.810543 3.457557 2.170675 2.812205 4.856883 3.252357 3.427575 1.094610 4.044965 5.806391 4.534914 3.912423 2.169704 5.679704 3.424023 4.738680 3.360128 4.463417 5.179389 6.677078 3.803160 5.383072 2.441546 4.339162 0.000000 8.668584 7.732921 7.624906 10.190094 9.079611 8.470843 8.641164 3.417062 2.762369 3.885410 3.804835 2.182719 4.310610 4.986968 4.434457 4.701018 1.095052 5.608315 6.145897 5.674663 5.893087 6.428497 6.295689 2.183667 3.859287 3.433523 8.633908 9.902218 2.298548 3.922159 5.134792 4.268467 4.731456 0.000000 4.028294 2.638321 9.072188 5.043546 4.296401 4.983340 10.338498 6.264823 4.742093 3.464506 5.689241 5.687706 2.187722 3.938031 5.924045 6.685356 6.329167 1.094813 3.459825 7.060630 7.725385 2.178731 7.876081 7.426764 7.323819 7.882917 10.171907 11.283975 4.648841 2.521894 5.030024 5.472031 6.859657 6.211938 0.000000 3.598472 2.661365 8.040082 4.272224 5.075531 3.171359 8.306926 4.801483 4.765799 3.456226 5.211813 5.239076 3.927258 2.181039 6.107190 5.235689 6.487972 3.459794 1.094632 6.895224 6.138842 2.181154 6.902337 7.236659 5.733059 6.907183 8.622183 9.923096 5.577667 5.023655 2.522576 6.444362 4.897090 7.044637 4.348565 0.000000 10.428137 8.481248 2.528538 11.049513 11.386746 10.593618 4.800250 6.587925 4.734458 5.432794 3.458676 5.906939 5.916175 6.075696 2.187601 3.911628 6.590782 6.902962 7.034733 1.093970 3.440762 7.404332 2.166084 7.818331 7.763955 8.356063 3.940756 4.595154 4.676972 5.800490 6.099061 2.513353 5.006164 6.372534 7.511026 7.729548 0.000000 9.974059 8.486381 2.819849 10.629379 11.263541 9.487828 2.228465 4.829131 4.780746 5.433188 3.455815 5.125154 6.687735 5.201417 3.921710 2.181117 6.195939 7.571535 6.281642 3.448115 1.090065 7.393331 2.181954 6.901525 5.666947 6.671376 2.826533 4.336319 5.556983 7.139059 4.450979 5.018416 2.505068 6.692468 8.570736 6.492378 4.338853 0.000000 9.746842 9.264981 9.293380 11.410118 10.089672 9.210102 9.821969 3.925429 4.738176 5.720877 5.699952 3.440143 6.325194 6.437572 6.599185 6.128598 2.181470 7.451570 7.548450 7.700472 7.301780 8.026515 8.004372 1.095011 3.427722 2.184657 10.061691 11.401200 4.659276 6.134466 6.318564 6.648215 5.769655 2.523622 8.096097 8.245527 8.498595 7.831237 0.000000 8.115681 7.788167 8.239493 9.477575 9.020763 7.053424 7.894541 2.088682 4.582139 4.976773 5.109801 3.318710 6.182469 4.625995 6.508159 4.639798 3.859770 6.938403 5.585324 7.335161 5.731413 6.697634 6.996804 3.429517 1.095835 2.187427 8.573837 10.078216 5.416835 6.718407 3.899996 7.103969 3.639046 4.953999 7.924767 5.742212 8.407128 5.784848 4.352811 0.000000 9.499780 9.290736 9.566912 11.091430 10.061844 8.575421 9.502423 3.420653 5.419409 6.143793 6.208478 3.884291 7.080537 6.302212 7.436036 6.112362 3.438335 8.008124 7.324930 8.396829 7.243562 8.141272 8.305688 2.192598 2.180364 1.094096 10.043674 11.488438 5.840660 7.276358 5.853310 7.800065 5.355365 4.358631 8.832130 7.713214 9.369768 7.459287 2.542593 2.526676 0.000000 13.050705 11.139431 2.638707 13.240269 14.331476 12.993377 3.172993 9.337338 8.319583 8.817384 6.796143 9.219993 9.596612 8.819864 6.134498 6.262744 10.149070 10.313266 9.582656 4.767525 4.931723 10.294609 4.011184 11.121821 10.345298 11.219695 2.157140 1.103893 8.678709 9.819329 8.452391 6.855222 7.067316 10.250294 11.042927 9.829077 4.514634 4.844924 11.919603 10.588883 12.078710 0.000000 13.840951 11.973603 2.631112 14.235582 15.058043 13.710235 3.179264 9.241964 8.321767 9.105655 6.791247 9.051113 9.951564 9.273818 6.122517 6.266083 9.788801 10.860915 10.232877 4.753382 4.935610 10.983990 4.006162 10.663186 10.125242 10.828250 2.157705 1.103549 8.593075 10.051191 8.846930 6.839615 7.071805 9.844833 11.616531 10.576090 4.492140 4.854714 11.353922 10.431283 11.627919 1.777731 0.000000 13.908482 12.129749 3.329925 14.170943 15.247231 13.654846 2.623713 9.540787 8.951112 9.581081 7.415869 9.598069 10.543614 9.479915 7.003190 6.609619 10.492385 11.332829 10.337040 5.696794 5.197589 11.227976 4.632690 11.282484 10.368946 11.229834 2.146626 1.099276 9.415391 10.817670 8.925144 7.860681 7.235234 10.715251 12.160241 10.495857 5.664280 4.775185 12.066583 10.491591 11.973756 1.802395 1.803102 0.000000 2.291455 2.267271 10.956326 1.003851 3.433605 3.255289 11.502576 8.394587 7.868345 6.342893 8.429964 8.566823 5.944507 5.573621 8.947398 8.745652 9.617015 4.669855 4.180620 9.707384 9.528940 3.553911 9.974474 10.434152 9.283915 10.281646 11.627888 12.713182 8.344201 6.829229 6.253607 8.959845 8.606036 9.935563 4.716646 3.828827 10.276445 9.964012 11.312868 9.340759 11.051404 12.351822 13.397536 13.327725 0.000000 C20H17NO6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.28209999999973 AuxInfo=1/0/N:28,24,26,17,13,14,15,16,18,19,20,21,25,27,10,11,22,23,12,9,8,7,2,3;4,5,6,1/E:(5,6)(7,8)(9,10)(11,12);(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1;2.1,3.1,4.3/rA:45S3O1OOO1O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s9;s9;s8s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s2s18s19;s3s20s21;s17;s8;s24s25;s3s7;s27;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s26;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2085251 0.0707612 0.0591242 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= 21321 NPrTT= 109449 LenC2= 16321 LenP2D= 49588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.64D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 297 297 297 297 297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1673.75704668542 -1673.89258252184 -0.135535836416 -1659.30266249513 14.589920026705 -1673.73786629951 -14.435203804380 -1671.95754649980 1.780319799707 -1674.56488676535 -2.607340265542 -1674.38532927365 0.179557491693 -1674.59073767637 -0.205408402714 -1674.61954106918 -0.028803392817 -1674.62225914276 -0.002718073578 -1674.62339677116 -0.001137628396 -1674.62420229270 -0.000805521544 -1674.62431776437 -0.000115471668 -1674.62433272485 -0.000014960482 -1674.62433449756 -0.000001772705 -1674.62434081390 -0.000006316340 -1674.62442769333 -0.000086879431 -1674.62443357168 -0.000005878346 -1674.62442579597 0.000007775707 -1674.62443362223 -0.000007826264 -1674.62443503169 -0.000001409456 -1674.62443508219 -0.000000050498 -1674.62443509530 -0.000000013118 -1674.62443509783 -0.000000002527 -1674.62443509800 -0.000000000168 -1674.62443509811 -0.000000000110 -1674.62443509808 0.000000000035 -1674.62443510 27 1.667544151877e+03 -8.972999174893e+03 3.107502881606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334084 IEndB= 334084 NGot= 402653184 MDV= 402439747 LenX= 402439747 LenY= 402335622 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652408 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= 640000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 6.39D+03 5.01D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 4.57D+03 1.64D+01. 135 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 1.74D+01 6.79D-01. 135 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 2.51D-02 2.20D-02. 116 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 2.05D-05 4.16D-04. 23 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.96D-09 6.73D-06. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 4.82D-13 1.58D-07. 1 vectors produced by pass 7 Test12= 2.27D-14 1.00D-09 XBig12= 5.68D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 683 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 350.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 523.353 21.411 275.988 21.749 2.301 251.344 1450.300 101.813 526.742 189.218 14.831 695.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8938.600S Mon Nov 6 02:41:34 2017 -88.30315 -18.82900 -18.81043 -18.80608 -18.79926 -18.79796 -18.77943 -14.02034 -10.05126 -9.98746 -9.98521 -9.97167 -9.95783 -9.95487 -9.94732 -9.94560 -9.93820 -9.93781 -9.93733 -9.93681 -9.93564 -9.93402 -9.92859 -9.92569 -9.92403 -9.91994 -9.91876 -9.91698 -7.89372 -5.91387 -5.91314 -5.90933 -1.02716 -1.00505 -0.95780 -0.95319 -0.92447 -0.90607 -0.88964 -0.81060 -0.79523 -0.75478 -0.75202 -0.71819 -0.70706 -0.70149 -0.69442 -0.67994 -0.64146 -0.62251 -0.59888 -0.59274 -0.58056 -0.57441 -0.56249 -0.54242 -0.52370 -0.49306 -0.48693 -0.47345 -0.46927 -0.45766 -0.45490 -0.44751 -0.44251 -0.43911 -0.43511 -0.42303 -0.41928 -0.41870 -0.40889 -0.40729 -0.40246 -0.39889 -0.39212 -0.38280 -0.38132 -0.37577 -0.37347 -0.37010 -0.36594 -0.35870 -0.35338 -0.34654 -0.34064 -0.33399 -0.33315 -0.32293 -0.31451 -0.30543 -0.29996 -0.28741 -0.28312 -0.27965 -0.27144 -0.25749 -0.25688 -0.25336 -0.25016 -0.24323 -0.24181 -0.23549 -0.22584 -0.21943 -0.18235 -0.09990 -0.08510 -0.07373 -0.07235 -0.06419 -0.05486 -0.05108 -0.03334 -0.02435 0.02479 0.04527 0.05449 0.05823 0.06552 0.07385 0.07981 0.08383 0.08903 0.09324 0.10241 0.10560 0.10926 0.12177 0.12680 0.12753 0.13250 0.13587 0.14108 0.14341 0.15129 0.15433 0.15942 0.16322 0.16548 0.16954 0.17718 0.18455 0.19478 0.19760 0.20158 0.20811 0.21562 0.22312 0.23258 0.23564 0.23596 0.24005 0.25342 0.25943 0.26146 0.26244 0.27430 0.27747 0.28576 0.29385 0.29508 0.29907 0.30119 0.30847 0.31033 0.31722 0.31852 0.32646 0.32970 0.33311 0.33559 0.33712 0.34824 0.35181 0.35462 0.35624 0.35890 0.36496 0.36791 0.37143 0.37439 0.37808 0.38238 0.38843 0.39377 0.39569 0.40449 0.40966 0.41992 0.42291 0.42973 0.43065 0.43837 0.44358 0.45063 0.46167 0.46892 0.47237 0.48029 0.48547 0.48928 0.49512 0.49612 0.52471 0.53074 0.53650 0.54694 0.55371 0.56114 0.56551 0.57148 0.57633 0.58642 0.59526 0.60530 0.61114 0.61419 0.62122 0.62367 0.62932 0.63449 0.64705 0.65713 0.66592 0.67092 0.67701 0.68703 0.69310 0.70301 0.71428 0.72589 0.72968 0.73984 0.74032 0.74793 0.75897 0.76825 0.78864 0.79480 0.80093 0.80989 0.83104 0.85016 0.85339 0.86438 0.87127 0.87949 0.88489 0.88808 0.89878 0.90438 0.91016 0.92249 0.94137 0.94610 0.97082 0.99270 1.00213 1.01187 1.01910 1.03530 1.04067 1.04323 1.05551 1.07348 1.08275 1.09689 1.10195 1.11778 1.15253 1.17904 1.18631 1.20753 1.21771 1.25237 1.26791 1.30896 1.32817 1.34433 1.35747 1.38731 1.41521 1.43397 1.45951 1.48675 1.52367 1.54123 1.64002 1.70528 1.71331 5.00586 5.02634 5.06538 7.10480 22.24002 22.34221 22.35845 22.36760 22.47118 22.50959 22.53575 22.54598 22.55195 22.56528 22.59813 22.60116 22.62093 22.63985 22.68317 22.69655 22.71720 22.71979 22.75607 22.78067 31.53568 41.35768 41.37092 41.42522 41.49566 41.50961 41.52571 191.29869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O N C C 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 H H H 1.107873 -0.395841 -0.280907 -0.561953 -0.468690 -0.479335 -0.223549 -0.070287 -0.538178 0.504176 0.503114 0.235544 -0.402932 -0.269796 -0.409291 -0.354421 -0.338903 -0.329823 -0.335445 -0.403590 -0.340132 0.283908 0.351801 -0.179889 -0.363851 -0.173019 0.259797 -0.748863 0.209820 0.233421 0.269459 0.228401 0.281214 0.236816 0.262789 0.262389 0.256167 0.301533 0.243223 0.246861 0.238028 0.253595 0.252811 0.248213 0.397744 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 28 S O O O O O O N C C C C C C C C C C C C C C C C C C C C 1.107873 -0.395841 -0.280907 -0.164210 -0.468690 -0.479335 -0.223549 -0.070287 -0.328359 0.504176 0.503114 0.235544 -0.169510 -0.000337 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