Gaussian 09 GINC-KIMIK2109 CBGUSER 000146835 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 364.37779999999975 0 1 AuxInfo=1/0/N:23,24,21,22,13,16,17,18,14,15,12,19,20,9,11,10,7,8,4,5,6,3,2,1/E:(1,2)(19,20)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:44SSSO1O1ONNC3C3C3C3CC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;;s1s9;s7s9;s1s11;s7;s2s9;s2s10;s3s13;s8;s3;s6s17;s6s18;s19;s20s21;s8;s8;s12;s7;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-854.inp" -scrdir="/scratch/" chk=000146835.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146835 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 32 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 3 3 6 6 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 15 16 16 17 17 17 18 18 18 19 20 21 21 22 23 23 23 24 24 24 4 5 10 12 14 15 16 18 19 20 11 13 26 17 23 24 10 11 14 15 12 25 16 27 28 29 30 31 32 19 33 34 20 35 36 21 22 22 37 38 39 40 41 42 43 44 1.4457 1.4456 1.7069 1.7565 1.7332 1.7295 1.8193 1.8068 1.3589 1.345 1.3621 1.4413 1.0148 1.4729 1.4588 1.4588 1.4045 1.4341 1.3681 1.3619 1.3556 1.0806 1.5235 1.0969 1.0975 1.081 1.0806 1.0957 1.0948 1.4697 1.0975 1.0981 1.5016 1.0952 1.0953 1.3754 1.3539 1.4153 1.0807 1.0804 1.0962 1.0958 1.0958 1.0965 1.0967 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 4 4 4 5 5 10 14 16 19 11 11 13 17 17 23 10 10 11 1 1 9 7 7 9 1 1 11 7 7 7 16 16 27 2 2 9 2 2 10 3 3 3 13 13 31 8 8 8 19 19 33 3 3 3 20 20 35 6 6 17 6 6 18 19 19 22 20 20 21 8 8 8 39 39 40 8 8 8 42 42 43 1 1 1 1 1 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 5 10 12 10 12 12 15 18 20 13 26 26 23 24 24 11 14 14 9 15 15 9 12 12 11 25 25 16 27 28 27 28 28 9 29 29 10 30 30 13 31 32 31 32 32 19 33 34 33 34 34 20 35 36 35 36 36 17 21 21 18 22 22 22 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 122.9377 105.1248 112.7176 105.1323 112.7225 92.9171 92.898 98.2354 105.4023 123.4575 117.5946 118.9349 110.0763 110.0689 110.8667 113.4568 112.4731 134.0701 110.0552 134.649 115.2958 122.2863 125.2813 112.4324 111.1385 121.6953 127.1662 111.3791 109.9099 110.3597 108.3535 109.278 107.4567 110.2689 120.3318 129.3993 109.0642 121.3237 129.6122 112.342 108.3172 108.8693 109.5245 109.4613 108.2343 112.3514 109.2048 110.6995 107.6717 109.876 106.8364 111.2354 109.2924 109.4236 109.1933 109.6038 108.0308 116.2545 110.5698 133.1757 115.0437 112.7633 132.1931 106.1198 126.4266 127.4535 105.1447 127.3418 127.5135 112.3349 110.674 110.5781 108.3099 108.2366 106.4915 112.35 110.1579 112.4522 107.6351 108.5674 105.3329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 12 12 4 4 5 5 10 10 15 15 14 14 18 18 18 16 16 16 20 20 19 19 13 13 26 26 11 11 11 26 26 26 23 23 23 24 24 24 17 17 17 24 24 24 17 17 17 23 23 23 11 11 14 14 10 10 14 14 10 10 11 11 1 1 9 9 7 7 9 9 7 7 7 27 27 27 28 28 28 8 8 33 33 34 34 3 3 35 35 36 36 6 6 17 17 6 6 18 18 19 19 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 10 10 12 12 12 12 12 12 14 14 15 15 16 16 16 18 18 18 19 19 20 20 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 15 9 15 9 15 11 25 11 25 11 25 9 29 10 30 13 31 32 20 35 36 17 21 18 22 9 12 9 12 16 27 28 16 27 28 19 33 34 19 33 34 39 40 41 39 40 41 42 43 44 42 43 44 1 15 1 15 7 12 7 12 2 29 2 29 2 30 2 30 1 25 1 25 3 31 32 3 31 32 3 31 32 6 21 6 21 6 21 6 22 6 22 6 22 22 37 22 37 21 38 21 38 20 38 20 38 -114.5029 65.5227 114.459 -65.5154 -0.0252 -179.9996 107.7539 -72.2346 -107.7198 72.2918 0.0217 -179.9668 0.0062 -179.9981 0.0016 179.9875 -176.9147 -55.8051 61.6769 -179.9994 59.356 -58.7542 179.9987 0.0064 179.9969 -0.0017 -178.4058 1.5864 0.2623 -179.7455 -179.5826 60.3227 -58.0187 1.7662 -118.3286 123.3301 177.4976 58.1051 -59.2493 -60.004 -179.3965 63.2491 61.3954 -59.8057 -177.5652 -60.6312 178.1677 60.4082 -56.7843 -176.7753 66.0644 65.2467 -54.7443 -171.9046 0.0234 -179.9967 -179.9655 0.0144 179.9856 -0.0075 -0.0287 179.9783 -0.0123 179.9925 -179.9982 0.0067 179.9642 -0.0202 -0.0092 -179.9935 179.9954 -0.0169 -0.0117 179.9759 58.334 -62.0804 179.4031 179.3435 58.9292 -59.5873 -63.8568 175.7289 57.2124 -44.9885 135.0017 75.2952 -104.7147 -168.7018 11.2884 89.9964 -90.0053 -149.3006 30.6976 -31.1433 148.8549 -0.0084 179.9794 -179.999 -0.0112 -0.0033 -179.9814 179.9984 0.0204 0.007 179.9849 -179.9807 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 19306 NPrTT= 94956 LenC2= 14001 LenP2D= 41295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.80D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00258 0.00343 0.00475 0.00729 0.00759 0.00873 0.00898 0.00924 0.01327 0.01580 0.01671 0.01745 0.01798 0.01876 0.01987 0.02052 0.02116 0.02153 0.02198 0.02215 0.02257 0.02350 0.02380 0.03761 0.04296 0.04387 0.04797 0.05015 0.05146 0.05661 0.05787 0.06062 0.06612 0.07032 0.07076 0.07148 0.07566 0.07568 0.08832 0.09415 0.10278 0.10618 0.10694 0.11222 0.11436 0.12333 0.12745 0.13438 0.13789 0.14035 0.14524 0.15659 0.15916 0.15966 0.15999 0.16000 0.16001 0.16004 0.16011 0.16039 0.16058 0.16151 0.18004 0.18277 0.20974 0.21418 0.22023 0.22197 0.22444 0.22722 0.22874 0.22981 0.23793 0.24093 0.24444 0.24771 0.24968 0.24990 0.25079 0.25273 0.25673 0.26376 0.29561 0.30946 0.31281 0.32072 0.32538 0.33883 0.33950 0.33994 0.34025 0.34060 0.34092 0.34132 0.34151 0.34165 0.34210 0.34235 0.34267 0.34284 0.34919 0.35594 0.35886 0.35912 0.35917 0.35927 0.35958 0.36437 0.37204 0.37458 0.38620 0.39677 0.41335 0.42440 0.45430 0.45663 0.48346 0.50108 0.51602 0.52214 0.52430 0.54075 0.59388 0.61059 0.97839 RFO step: Lambda=-6.27277972D-08. 1 2 0.00090155 0.00000026 0.00000012 0.00000009 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 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 A77 A78 A79 A80 A81 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 3.08613 3.08526 3.60170 3.52642 3.40369 3.42326 3.60228 3.65476 2.66571 2.67057 2.59600 2.77000 1.93913 2.80342 2.78774 2.78792 2.71967 2.80593 2.61647 2.58234 2.61417 2.05416 2.90490 2.09429 2.09975 2.05802 2.05456 2.08692 2.08175 2.83158 2.09258 2.11994 2.79725 2.08104 2.08195 2.62454 2.62576 2.73110 2.05648 2.05673 2.11797 2.08808 2.08687 2.11863 2.08636 2.08500 2.05733 1.93302 1.95974 1.94167 1.95076 1.55993 1.58354 1.70919 1.87048 2.14834 2.09771 2.00909 1.95186 1.97485 1.96633 2.00139 1.95684 2.32495 1.90293 2.34705 2.03317 2.09192 2.19813 1.99302 1.96723 2.02235 2.29351 1.93009 1.90277 1.93742 1.89418 1.92762 1.87011 1.94340 2.06671 2.27307 1.90782 2.08751 2.28785 1.92721 1.87258 1.89839 1.92507 1.92559 1.91408 1.98402 1.87347 1.95987 1.90775 1.86793 1.86726 1.94692 1.86300 1.85366 1.93596 1.93824 1.92301 2.05129 1.90307 2.32803 2.03962 1.90497 2.33853 1.87608 2.19282 2.21429 1.87016 2.19799 2.21504 1.98346 1.91646 1.90923 1.88647 1.88151 1.88393 1.97583 1.90806 1.91801 1.88722 1.88630 1.88614 -1.96733 1.16453 1.99204 -1.15928 0.01655 -3.13477 1.93829 -1.21645 -1.98774 1.14070 -0.02071 3.10774 -0.00230 3.13967 0.00273 -3.13931 -2.66195 -0.56340 1.50589 -3.08266 1.08318 -0.96853 -3.10979 -0.00518 -3.12807 0.00255 3.09817 -0.06099 0.22130 -2.93785 2.87211 0.79090 -1.26519 -0.52192 -2.60313 1.62397 2.92818 0.81626 -1.23118 -1.11197 3.05929 1.01186 1.12451 -0.99066 -3.05511 -1.12303 3.04499 0.98054 -1.11832 3.05992 0.99254 1.11722 -0.98773 -3.05510 -0.00968 3.13966 3.13474 0.00091 3.11988 -0.00612 -0.02531 3.13187 0.00130 -3.14074 -3.13676 0.00439 -3.13393 0.00817 -0.00261 3.13949 -3.10542 0.05194 0.01947 -3.10635 0.97404 -1.09270 3.07315 3.06044 0.99369 -1.12364 -1.17752 3.03892 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0.00003 -0.00006 0.00000 -0.00009 -0.00003 0.00005 0.00012 -0.00004 0.00000 -0.00010 -0.00006 0.00008 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00025 0.00001 -0.00003 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00000 -0.00009 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00011 -0.00003 -0.00018 0.00016 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00006 0.00008 -0.00004 0.00005 -0.00003 -0.00006 0.00001 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00007 -0.00013 -0.00013 0.00004 -0.00007 0.00007 0.00002 0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00015 0.00000 0.00009 0.00001 0.00003 0.00003 0.00002 -0.00003 -0.00001 -0.00006 0.00007 -0.00001 -0.00001 -0.00008 0.00002 -0.00003 0.00009 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00006 -0.00002 0.00000 -0.00002 -0.00013 0.00016 0.00000 0.00030 -0.00015 0.00015 0.00019 0.00033 0.00024 0.00038 0.00007 0.00022 0.00000 0.00004 0.00004 -0.00001 0.00019 0.00011 0.00019 -0.00088 -0.00078 -0.00076 -0.00010 0.00011 -0.00013 -0.00010 -0.00011 -0.00006 -0.00020 -0.00015 0.00023 0.00019 0.00011 0.00030 0.00026 0.00018 -0.00026 -0.00018 -0.00015 -0.00028 -0.00021 -0.00018 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00007 0.00010 0.00009 0.00004 0.00007 0.00005 0.00020 -0.00004 0.00030 0.00007 -0.00011 -0.00015 -0.00024 -0.00028 -0.00003 -0.00008 0.00010 0.00005 -0.00038 -0.00032 -0.00007 -0.00001 -0.00002 -0.00020 0.00002 -0.00015 -0.00044 -0.00035 -0.00041 -0.00042 -0.00033 -0.00039 -0.00028 -0.00019 -0.00025 -0.00070 -0.00097 -0.00076 -0.00103 -0.00076 -0.00103 0.00017 0.00014 0.00005 0.00001 0.00009 0.00006 -0.00007 0.00006 0.00018 0.00031 0.00006 0.00000 0.00009 0.00003 0.00001 0.00006 -0.00012 -0.00007 -0.00002 -0.00004 -0.00012 -0.00061 -0.00007 -0.00006 -0.00003 0.00000 -0.00003 -0.00005 -0.00004 0.00002 0.00000 -0.00001 -0.00005 -0.00003 0.00008 0.00003 -0.00002 0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00020 0.00036 -0.00006 -0.00025 0.00018 0.00004 0.00000 0.00011 0.00004 0.00004 -0.00006 -0.00003 0.00002 0.00011 0.00003 -0.00011 0.00000 0.00011 0.00001 0.00007 -0.00007 0.00005 0.00003 -0.00008 0.00015 0.00021 -0.00036 -0.00012 0.00008 -0.00004 0.00005 0.00000 0.00004 0.00002 0.00012 -0.00014 0.00004 0.00002 -0.00007 -0.00018 0.00006 0.00011 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00009 0.00004 0.00002 -0.00001 0.00006 -0.00001 0.00004 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0.00005 -0.00016 0.00003 0.00023 0.00043 0.00002 0.00000 -0.00001 -0.00003 0.00009 0.00011 -0.00011 -0.00009 3.08611 3.08522 3.60159 3.52582 3.40362 3.42320 3.60225 3.65476 2.66567 2.67051 2.59596 2.77003 1.93912 2.80342 2.78769 2.78790 2.71975 2.80595 2.61645 2.58235 2.61421 2.05417 2.90487 2.09428 2.09975 2.05803 2.05457 2.08692 2.08175 2.83160 2.09256 2.11994 2.79727 2.08104 2.08196 2.62455 2.62578 2.73109 2.05648 2.05673 2.11799 2.08808 2.08687 2.11864 2.08636 2.08500 2.05713 1.93337 1.95968 1.94142 1.95094 1.55998 1.58354 1.70930 1.87052 2.14838 2.09764 2.00905 1.95188 1.97496 1.96636 2.00128 1.95684 2.32506 1.90294 2.34712 2.03310 2.09197 2.19816 1.99294 1.96738 2.02256 2.29315 1.92997 1.90285 1.93737 1.89424 1.92762 1.87015 1.94342 2.06683 2.27293 1.90787 2.08753 2.28779 1.92703 1.87264 1.89850 1.92505 1.92561 1.91409 1.98402 1.87343 1.95989 1.90774 1.86795 1.86725 1.94683 1.86304 1.85368 1.93595 1.93829 1.92300 2.05133 1.90306 2.32802 2.03968 1.90495 2.33849 1.87608 2.19281 2.21429 1.87015 2.19798 2.21505 1.98347 1.91647 1.90923 1.88647 1.88149 1.88394 1.97583 1.90808 1.91804 1.88719 1.88628 1.88614 -1.96759 1.16484 1.99196 -1.15879 0.01630 -3.13445 1.93884 -1.21569 -1.98737 1.14128 -0.02056 3.10810 -0.00221 3.13973 0.00265 -3.13930 -2.66187 -0.56341 1.50598 -3.08279 1.08310 -0.96862 -3.10994 -0.00500 -3.12816 0.00243 3.09802 -0.06118 0.22144 -2.93776 2.87232 0.79107 -1.26510 -0.52199 -2.60324 1.62378 2.92783 0.81594 -1.23147 -1.11217 3.05912 1.01171 1.12458 -0.99059 -3.05506 -1.12314 3.04487 0.98040 -1.11851 3.05974 0.99235 1.11718 -0.98776 -3.05516 -0.00938 3.13951 3.13521 0.00092 3.11966 -0.00631 -0.02576 3.13146 0.00122 -3.14078 -3.13663 0.00456 -3.13448 0.00753 -0.00256 3.13945 -3.10540 0.05171 0.01945 -3.10662 0.97392 -1.09277 3.07306 3.06038 0.99368 -1.12367 -1.17750 3.03899 0.92163 -1.18904 2.00025 0.90353 -2.19038 2.91992 -0.17398 1.51570 -1.61145 -2.69314 0.46290 -0.54844 2.60760 0.00558 -3.13526 3.10243 -0.03840 0.00094 -3.14056 3.12890 -0.01260 -0.00402 3.13748 3.13681 -0.00488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000011 0.002774 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005554e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 3 6 6 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 15 16 16 17 17 17 18 18 18 19 20 21 21 22 23 23 23 24 24 24 4 5 10 12 14 15 16 18 19 20 11 13 26 17 23 24 10 11 14 15 12 25 16 27 28 29 30 31 32 19 33 34 20 35 36 21 22 22 37 38 39 40 41 42 43 44 1.6331 1.6326 1.9059 1.8661 1.8012 1.8115 1.9062 1.934 1.4106 1.4132 1.3737 1.4658 1.0261 1.4835 1.4752 1.4753 1.4392 1.4848 1.3846 1.3665 1.3834 1.087 1.5372 1.1082 1.1111 1.0891 1.0872 1.1043 1.1016 1.4984 1.1073 1.1218 1.4802 1.1012 1.1017 1.3888 1.3895 1.4452 1.0882 1.0884 1.1208 1.105 1.1043 1.1211 1.1041 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 4 4 4 5 5 10 14 16 19 11 11 13 17 17 23 10 10 11 1 1 9 7 7 9 1 1 11 7 7 7 16 16 27 2 2 9 2 2 10 3 3 3 13 13 31 8 8 8 19 19 33 3 3 3 20 20 35 6 6 17 6 6 18 19 19 22 20 20 21 8 8 8 39 39 40 8 8 8 42 42 43 1 1 1 1 1 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 5 10 12 10 12 12 15 18 20 13 26 26 23 24 24 11 14 14 9 15 15 9 12 12 11 25 25 16 27 28 27 28 28 9 29 29 10 30 30 13 31 32 31 32 32 19 33 34 33 34 34 20 35 36 35 36 36 17 21 21 18 22 22 22 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.8763 110.7537 112.2851 111.2497 111.77 89.3776 90.73 97.9292 107.1706 123.0909 120.1898 115.1122 111.8334 113.1507 112.6625 114.6711 112.1185 133.2101 109.0298 134.4761 116.492 119.8579 125.9436 114.1917 112.7142 115.872 131.4083 110.5861 109.0207 111.0057 108.5288 110.4445 107.1493 111.3489 118.4135 130.2376 109.3103 119.6054 131.0843 110.4207 107.291 108.7696 110.2986 110.3282 109.6686 113.6758 107.342 112.2921 109.3058 107.0245 106.9861 111.5501 106.7423 106.207 110.9223 111.0528 110.1803 117.5303 109.0382 133.3863 116.8614 109.1466 133.988 107.4916 125.6391 126.8694 107.1521 125.9355 126.9124 113.6437 109.8053 109.3908 108.087 107.8028 107.941 113.2066 109.324 109.8941 108.1295 108.0772 108.0679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 12 12 4 4 5 5 10 10 15 15 14 14 18 18 18 16 16 16 20 20 19 19 13 13 26 26 11 11 11 26 26 26 23 23 23 24 24 24 17 17 17 24 24 24 17 17 17 23 23 23 11 11 14 14 10 10 14 14 10 10 11 11 1 1 9 9 7 7 9 9 7 7 7 27 27 27 28 28 28 8 8 33 33 34 34 3 3 35 35 36 36 6 6 17 17 6 6 18 18 19 19 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 10 10 10 10 12 12 12 12 12 12 14 14 15 15 16 16 16 18 18 18 19 19 20 20 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 15 9 15 9 15 11 25 11 25 11 25 9 29 10 30 13 31 32 20 35 36 17 21 18 22 9 12 9 12 16 27 28 16 27 28 19 33 34 19 33 34 39 40 41 39 40 41 42 43 44 42 43 44 1 15 1 15 7 12 7 12 2 29 2 29 2 30 2 30 1 25 1 25 3 31 32 3 31 32 3 31 32 6 21 6 21 6 21 6 22 6 22 6 22 22 37 22 37 21 38 21 38 20 38 20 -112.7199 66.7229 114.1354 -66.4218 0.9481 -179.6091 111.0558 -69.6973 -113.8894 65.3575 -1.1866 178.0603 -0.132 179.8901 0.1564 -179.8691 -152.5183 -32.2802 86.2811 -176.6236 62.0619 -55.4925 -178.1777 -0.2968 -179.225 0.146 177.5118 -3.4944 12.6796 -168.3266 164.56 45.3152 -72.4898 -29.9037 -149.1485 93.0465 167.7725 46.7681 -70.5412 -63.7112 175.2844 57.9751 64.4294 -56.7607 -175.045 -64.3449 174.465 56.1806 -64.0749 175.3202 56.8686 64.012 -56.5929 -175.0445 -0.5548 179.8895 179.6076 0.0519 178.7561 -0.3508 -1.4503 179.4428 0.0745 -179.951 -179.723 0.2515 -179.5611 0.4683 -0.1496 179.8797 -177.9277 2.9758 1.1156 -177.9809 55.8086 -62.6072 176.0785 175.3503 56.9345 -64.3798 -67.4671 174.117 52.8027 -68.0932 114.6635 51.8049 -125.4384 167.3356 -9.9076 86.8411 -92.3329 -154.306 26.52 -31.4246 149.4013 0.3289 -179.6389 177.743 -2.2248 0.053 -179.9407 179.273 -0.7207 -0.2353 179.7583 179.732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.37779999999975 AuxInfo=1/0/N:23,24,21,22,13,16,17,18,14,15,12,19,20,9,11,10,7,8,4,5,6,3,2,1/E:(1,2)(19,20)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:44SSSO1O1ONNC3C3C3C3CC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;;s1s9;s7s9;s1s11;s7;s2s9;s2s10;s3s13;s8;s3;s6s17;s6s18;s19;s20s21;s8;s8;s12;s7;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.229702 0.000000 6.815007 7.071402 0.000000 1.445704 4.786746 7.816112 0.000000 1.445635 4.786324 7.328661 2.540207 0.000000 10.149045 10.024017 3.427524 11.216879 10.491436 0.000000 3.907491 4.778505 3.126031 4.758129 4.757863 6.550216 0.000000 11.606436 11.723320 5.548255 12.828624 11.625748 2.813303 8.492042 0.000000 2.555495 2.553099 5.230432 3.434982 3.434667 8.515322 2.449256 10.261372 0.000000 1.706902 2.526741 6.513866 2.508250 2.508323 9.798795 3.654602 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5.413456 0.000000 9.564172 7.373649 4.081910 10.422220 10.574911 3.334753 5.948974 5.659181 6.974331 8.344164 6.992793 8.321516 6.406188 6.149716 8.697223 5.479855 4.800869 3.061812 3.339061 2.211399 2.272154 1.088374 7.063742 5.631447 8.867135 4.996900 7.253456 6.945903 5.078963 9.714535 5.242898 6.173250 5.355554 5.052845 2.921980 4.003482 2.751847 0.000000 14.963284 13.787190 8.069029 16.142608 15.467560 5.081918 11.116653 2.181413 12.850243 14.224929 12.361460 13.380464 10.754595 12.397815 14.842066 9.616936 2.804044 7.515974 4.246442 6.364787 5.256536 6.476032 1.120783 2.812990 13.494132 10.404946 11.668103 10.618297 11.463265 15.875528 9.998550 9.468932 2.978248 2.735047 8.436001 7.482408 5.343475 7.469151 0.000000 14.341154 13.624480 7.315847 15.434938 14.903253 4.383178 10.417213 2.121740 12.388632 13.781041 11.722862 12.650608 9.857571 12.091747 14.533224 8.627732 2.678444 6.697852 4.008009 5.786718 5.299325 6.259741 1.104964 3.405659 12.648347 9.814250 10.674447 9.737037 11.202398 15.595264 9.000123 8.319365 2.313494 3.193498 7.673520 6.428196 5.714137 7.333910 1.801684 0.000000 14.143584 13.429665 7.422752 15.373418 14.524762 5.013322 10.408166 2.116015 12.249902 13.584562 11.629846 12.526474 9.906306 11.962740 14.305093 8.874601 3.401321 7.232946 4.591467 6.325106 5.758223 6.723267 1.104323 2.677573 12.540628 9.804109 10.804301 9.616364 11.121931 15.333742 9.420805 8.613253 3.578723 3.841038 8.264209 7.125451 6.095842 7.750898 1.797921 1.786682 0.000000 13.323316 11.681643 6.927448 14.598705 13.758848 4.537823 9.702586 2.176460 11.067415 12.382960 10.812949 11.925368 9.647041 10.466852 12.842875 8.735589 2.818693 6.687615 3.508060 5.422314 3.989261 5.174988 2.804151 1.121129 12.209409 8.881442 10.678430 9.503288 9.530449 13.828037 9.162337 8.865295 3.781606 2.643576 7.514994 7.040723 3.886872 5.981567 2.700599 3.825810 3.122625 0.000000 12.578946 11.493706 6.296877 13.911971 12.882996 4.517076 9.043333 2.115053 10.566654 11.849068 10.144216 11.122202 8.816228 10.166826 12.442379 8.007943 3.413816 6.456231 3.991774 5.476266 4.757325 5.618180 2.679621 1.104055 11.289867 8.345051 9.835435 8.497879 9.336889 13.430607 8.616893 8.008704 4.205715 3.786763 7.418112 6.703510 5.009874 6.486740 3.134914 3.665886 2.425360 1.801717 0.000000 11.541620 10.087922 5.177413 12.810119 12.004770 3.324485 7.908495 2.121714 9.318782 10.645293 9.020733 10.126388 7.869056 8.785527 11.166473 7.015589 2.704509 5.147221 2.667507 4.016005 3.121402 3.933009 3.405286 1.103335 10.413901 7.100610 8.913733 7.734755 7.877051 12.170942 7.483789 7.210874 3.723173 3.069421 5.994068 5.597783 3.404589 4.740472 3.831243 4.226338 3.666867 1.800540 1.786585 0.000000 0.3876508 0.0542307 0.0512119 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= 271 271 271 271 271 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 94956 LenC2= 13684 LenP2D= 40189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.30D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 272 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2148.49945277095 -2148.48938924646 0.010063524487 -2149.00018872579 -0.510799479329 -2149.10769148527 -0.107502759477 -2149.20826216633 -0.100570681068 -2149.21846701468 -0.010204848346 -2149.22056982512 -0.002102810445 -2149.22089468465 -0.000324859526 -2149.22092016311 -0.000025478461 -2149.22088852050 0.000031642608 -2149.22088388356 0.000004636940 -2149.22088964767 -0.000005764103 -2149.22088959042 0.000000057245 -2149.22088972236 -0.000000131939 -2149.22088973480 -0.000000012443 -2149.22088973493 -0.000000000124 -2149.22088973498 -0.000000000053 -2149.22088973498 0.000000000003 -2149.22088973 18 2.144920413737e+03 -9.856914141024e+03 3.166383369270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134282. IVT= 300142 IEndB= 300142 NGot= 2818572288 MDV= 1743624167 LenX= 1743624167 LenY= 1743531310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.34703333e+00 2.00470952e+00 7.66406551e-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 42 43 44 16 16 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.096791443 0.049727595 0.026959993 0.003958030 0.044512675 -0.024734505 0.013434410 -0.009157317 -0.041052677 0.159310338 0.003100067 0.123944642 0.010781014 -0.134987326 -0.149444173 -0.008888814 -0.026925827 0.007334674 0.002269684 0.014549075 -0.006013429 0.001768863 0.000340792 0.005374791 -0.007905733 0.019790767 -0.005991950 -0.007572635 0.054494190 -0.023376531 -0.021775398 -0.004899835 0.014047018 -0.026765923 -0.024737796 0.027662794 -0.007148413 -0.003796429 0.001866754 -0.019087925 0.004625666 0.008346831 0.014465014 -0.018648239 0.001601934 0.010245707 -0.002694900 0.016857886 -0.006710499 -0.007582329 0.007467872 -0.026408887 0.017125736 0.009065875 -0.028228277 0.003326681 -0.027331874 0.063441834 -0.002404345 0.047681735 -0.015964299 0.005819419 -0.013547918 0.006694896 0.026098895 -0.004149566 -0.001003987 -0.009113276 0.007397074 0.012130626 -0.009974445 -0.001975593 0.002820297 -0.005046136 0.000949182 -0.006326369 0.002899255 -0.000787128 0.004672109 -0.002930389 0.007405397 0.000051349 -0.007258253 -0.003962786 -0.003552398 0.004033381 -0.000446541 0.003728619 0.000300609 -0.002192674 0.000929818 0.005762659 0.005797970 -0.000823827 -0.004462359 0.004633392 -0.007460388 -0.005319546 0.003900920 -0.005638291 0.009819190 -0.008997978 0.002096429 0.004927368 0.003222046 -0.002710991 -0.004258130 0.003512760 -0.002780806 0.001904181 -0.003229998 0.003179441 0.002981400 0.000910073 -0.009065488 0.004178186 -0.012053751 -0.003741885 0.001410270 0.005101077 0.003128223 -0.004347873 -0.002245573 -0.004288331 0.007671832 -0.012451557 -0.000781427 -0.005973172 -0.000998301 0.002315730 0.005118034 0.003941812 0.159310338 0.030173698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2149.33534845584 -2149.33537796515 -0.000029509312 -2149.33537463108 0.000003334075 -2149.33537831345 -0.000003682378 -2149.33537846097 -0.000000147513 -2149.33537850443 -0.000000043464 -2149.33537850957 -0.000000005137 -2149.33537851028 -0.000000000715 -2149.33537851031 -0.000000000025 -2149.33537851031 0.000000000000 -2149.33537851 10 2.141659075420e+03 -9.684559052936e+03 3.082507949378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134282. IVT= 300142 IEndB= 300142 NGot= 2818572288 MDV= 1743624167 LenX= 1743624167 LenY= 1743531310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.286639 -88.149490 -88.099417 -18.835363 -18.745332 -18.745070 -14.048383 -13.998317 -9.994479 -9.976414 -9.970183 -9.968686 -9.963787 -9.963216 -9.959508 -9.958681 -9.955449 -9.955219 -9.943896 -9.931190 -9.923955 -9.919989 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AuxInfo=1/0/N:23,24,21,22,13,16,17,18,14,15,12,19,20,9,11,10,7,8,4,5,6,3,2,1/E:(1,2)(19,20)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:44SSSO1O1ONNC3C3C3C3CC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;;s1s9;s7s9;s1s11;s7;s2s9;s2s10;s3s13;s8;s3;s6s17;s6s18;s19;s20s21;s8;s8;s12;s7;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000146835 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H20N2O3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.37779999999975 0 1 AuxInfo=1/0/N:23,24,21,22,13,16,17,18,14,15,12,19,20,9,11,10,7,8,4,5,6,3,2,1/E:(1,2)(19,20)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:44SSSO1O1ONNC3C3C3C3CC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;;s1s9;s7s9;s1s11;s7;s2s9;s2s10;s3s13;s8;s3;s6s17;s6s18;s19;s20s21;s8;s8;s12;s7;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12812.inp" -scrdir="/scratch/" chk=000146835-Freq.chk nprocshared=8 mem=21GB #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 000146835 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 32 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000170 0.000045 0.090125 0.025820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.709052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2311.0566624392 304 692 304 101 101 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 44 44 44 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 0 364.37779999999975 AuxInfo=1/0/N:23,24,21,22,13,16,17,18,14,15,12,19,20,9,11,10,7,8,4,5,6,3,2,1/E:(1,2)(19,20)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:44SSSO1O1ONNC3C3C3C3CC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;;s1s9;s7s9;s1s11;s7;s2s9;s2s10;s3s13;s8;s3;s6s17;s6s18;s19;s20s21;s8;s8;s12;s7;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.507538 0.000000 7.129888 6.986498 0.000000 1.633109 5.283239 8.146405 0.000000 1.632650 5.300907 7.937351 2.797484 0.000000 10.601524 9.625738 3.546749 11.560811 11.431022 0.000000 4.061567 4.863807 3.115321 5.040408 5.074681 6.568371 0.000000 12.795720 11.732074 5.896229 13.962663 13.339304 3.111880 8.935667 0.000000 2.737269 2.641393 5.230240 3.809682 3.829118 8.436126 2.474451 10.692483 0.000000 1.905940 2.605019 6.623534 2.916432 2.924678 9.870938 3.730331 12.073546 1.439189 0.000000 2.718388 4.118377 4.450419 3.796742 3.811702 7.890019 1.373743 10.183062 1.484832 2.461699 0.000000 1.866101 4.937837 5.458785 2.908735 2.899622 8.977648 2.455985 11.210111 2.408710 2.652862 1.383361 0.000000 4.833070 6.320706 2.835770 5.705819 5.708609 6.288228 1.465822 8.602432 3.848822 4.958197 2.496918 2.988865 0.000000 4.022477 1.801156 5.233945 4.986458 5.010313 8.061134 3.122184 10.284248 1.384575 2.342836 2.633814 3.762399 4.587015 0.000000 3.024807 1.811510 7.537283 3.735454 3.743883 10.580049 4.854392 12.727536 2.386041 1.366516 3.706471 4.019274 6.183490 2.570772 0.000000 6.269562 7.132490 1.906244 7.042495 7.219777 4.985007 2.469051 7.492121 4.917170 6.178803 3.766417 4.458660 1.537208 5.337599 7.297491 0.000000 12.834508 11.513494 5.835930 13.891646 13.541834 2.487787 8.873476 1.483508 10.591690 12.008860 10.151454 11.259276 8.627444 10.087036 12.613332 7.392094 0.000000 8.498148 7.877196 1.934018 9.299837 9.510041 2.465484 4.461506 5.456464 6.425112 7.850864 5.795010 6.868844 4.240474 6.205790 8.651338 2.896782 4.940610 0.000000 11.562443 10.122442 4.671146 12.575200 12.353523 1.410630 7.604433 2.496253 9.243706 10.668093 8.867163 10.030201 7.486766 8.697529 11.246218 6.268275 1.498408 3.655373 0.000000 9.563621 8.383316 2.834544 10.460938 10.501134 1.413203 5.565573 4.363872 7.285897 8.724405 6.849776 8.017326 5.503800 6.839958 9.381874 4.261597 3.677978 1.480239 2.272457 0.000000 11.243936 9.316167 4.806662 12.231082 12.094590 2.279676 7.418027 3.646962 8.755604 10.156850 8.589986 9.850077 7.562805 8.034209 10.592140 6.453741 2.652008 3.750919 1.388850 2.281190 0.000000 9.977285 8.141763 3.786779 10.890617 10.923397 2.283837 6.159796 4.632157 7.487167 8.897279 7.321821 8.596886 6.388588 6.794782 9.364810 5.312411 3.771257 2.641720 2.285653 1.389490 1.445236 0.000000 14.099424 13.185203 7.185818 15.269217 14.595966 4.366496 10.247375 1.475206 12.082726 13.456428 11.507220 12.474842 9.800552 11.722248 14.144956 8.665825 2.450481 6.729178 3.790609 5.706343 4.969849 6.023548 0.000000 12.514178 11.184343 6.006161 13.783323 12.947045 3.783982 8.845221 1.475307 10.354582 11.683596 9.989108 11.051385 8.689189 9.862370 12.237244 7.770955 2.469463 5.881184 3.029490 4.740280 3.749796 4.744616 2.455584 0.000000 2.536581 6.024105 5.636925 3.312777 3.270704 9.158796 2.924238 11.344476 3.471996 3.700792 2.254883 1.087017 2.909997 4.798482 5.061590 4.399096 11.455439 7.075344 10.298082 8.306976 10.256080 9.034263 12.536535 11.275209 0.000000 4.786031 4.634127 2.575269 5.810144 5.762888 5.858648 1.026142 8.227179 2.669807 4.078628 2.087551 3.359497 2.116198 2.834628 5.001250 2.564855 8.107748 3.845120 6.794003 4.787194 6.508585 5.250967 9.590374 8.078298 3.922635 0.000000 4.599753 6.717834 3.816162 5.211726 5.569662 7.134197 2.106118 9.536749 4.149970 5.055356 2.714321 2.776045 1.108250 5.076954 6.349846 2.161937 9.521518 4.982125 8.387806 6.345425 8.482110 7.267312 10.692579 9.706471 2.431448 2.958291 0.000000 4.992098 6.743863 3.091963 6.048602 5.559207 6.516860 2.133293 8.496302 4.268040 5.272374 2.918213 3.186098 1.111139 5.064340 6.515761 2.188808 8.712132 4.773102 7.687660 5.909990 7.873472 6.827535 9.633567 8.509041 2.946493 2.707388 1.785790 0.000000 4.980021 2.509376 4.585463 5.938156 5.965773 7.133720 3.125012 9.371418 2.247478 3.406210 3.114811 4.417049 4.529047 1.089059 3.627075 4.981788 9.107329 5.385840 7.700361 5.888995 6.981852 5.750747 10.825621 8.961087 5.368279 2.503211 5.172577 5.055299 0.000000 3.458830 2.531720 8.617010 3.921832 3.923384 11.659055 5.892219 13.772128 3.443322 2.236548 4.684508 4.797605 7.179381 3.628566 1.087226 8.340814 13.669216 9.735803 12.304369 10.458133 11.623831 10.408903 15.188935 13.243828 5.776572 6.080483 7.277474 7.474745 4.658951 0.000000 6.444587 7.072813 2.470781 7.013529 7.589673 5.113962 2.753310 7.898816 4.994841 6.254948 3.975834 4.727085 2.181843 5.321797 7.310210 1.104349 7.594037 2.760834 6.382427 4.219495 6.446325 5.194725 9.095544 8.255730 4.754523 2.792146 2.480648 3.103404 4.928510 8.348261 0.000000 6.969983 8.190685 2.489716 7.701212 7.824319 5.083468 3.421870 7.418744 5.892520 7.088485 4.634879 5.112649 2.180167 6.398579 8.265332 1.101612 7.406976 3.299427 6.445321 4.632306 6.848936 5.843763 8.459537 7.842114 4.836076 3.618028 2.528817 2.485487 6.068179 9.288326 1.803351 0.000000 13.280988 12.183604 6.178668 14.262698 14.043398 2.715351 9.255147 2.099125 11.120071 12.550837 10.579094 11.636453 8.876711 10.690378 13.222471 7.537674 1.107343 5.100763 2.137419 3.998313 3.358310 4.308408 2.567041 3.397740 11.758857 8.555975 9.688748 8.998740 9.726914 14.293227 7.678510 7.429533 0.000000 13.584239 11.938424 6.714275 14.646183 14.300981 3.387992 9.669670 2.172986 11.234990 12.641962 10.911289 12.074780 9.537768 10.616718 13.151987 8.328331 1.121824 5.754998 2.118494 4.379298 2.787396 4.138190 2.836521 2.760370 12.337075 8.844446 10.451430 9.654100 9.598022 14.189268 8.475398 8.417950 1.791790 0.000000 8.134787 7.334026 2.486004 8.803003 9.286494 3.360796 4.239943 6.413980 5.999142 7.401137 5.486749 6.603478 4.240664 5.719241 8.142089 3.021973 5.760619 1.101240 4.387233 2.137301 4.194784 2.876517 7.708555 6.787226 6.899392 3.621781 4.865645 4.983417 4.903709 9.211671 2.517864 3.633037 5.917555 6.466236 0.000000 8.994250 8.790794 2.478637 9.720569 10.005857 2.599469 4.983462 5.513455 7.145119 8.541111 6.342090 7.273093 4.454336 7.075984 9.436659 2.948417 5.020866 1.101722 3.946776 2.139291 4.344256 3.449277 6.630188 6.174957 7.326380 4.546917 5.050954 4.950886 6.330385 10.517571 2.802433 2.988328 4.953546 5.930850 1.806546 0.000000 11.945531 9.666516 5.776288 12.948806 12.775537 3.329371 8.242763 4.062799 9.375593 10.740576 9.346151 10.644222 8.500225 8.534786 11.059759 7.457308 3.059302 4.782909 2.207826 3.335005 1.088242 2.271624 5.277303 3.955118 11.114787 7.290407 9.437261 8.806434 7.460936 12.057513 7.432016 7.900247 3.847824 2.777745 5.126751 5.413457 0.000000 9.564171 7.373648 4.081909 10.422219 10.574911 3.334753 5.948973 5.659181 6.974330 8.344163 6.992792 8.321516 6.406187 6.149716 8.697223 5.479854 4.800869 3.061812 3.339061 2.211399 2.272154 1.088374 7.063742 5.631447 8.867134 4.996900 7.253455 6.945902 5.078962 9.714534 5.242898 6.173250 5.355554 5.052845 2.921979 4.003482 2.751847 0.000000 14.963284 13.787190 8.069029 16.142607 15.467560 5.081917 11.116653 2.181412 12.850242 14.224930 12.361460 13.380463 10.754595 12.397815 14.842066 9.616935 2.804044 7.515973 4.246442 6.364786 5.256537 6.476032 1.120782 2.812991 13.494132 10.404946 11.668103 10.618296 11.463264 15.875527 9.998549 9.468932 2.978248 2.735048 8.436000 7.482407 5.343475 7.469151 0.000000 14.341154 13.624480 7.315847 15.434938 14.903252 4.383178 10.417213 2.121740 12.388632 13.781042 11.722862 12.650609 9.857570 12.091747 14.533224 8.627732 2.678444 6.697851 4.008009 5.786717 5.299325 6.259741 1.104965 3.405659 12.648347 9.814251 10.674447 9.737036 11.202398 15.595264 9.000123 8.319365 2.313494 3.193498 7.673520 6.428195 5.714138 7.333910 1.801684 0.000000 14.143584 13.429665 7.422752 15.373418 14.524762 5.013322 10.408166 2.116015 12.249901 13.584563 11.629846 12.526474 9.906306 11.962741 14.305093 8.874601 3.401322 7.232946 4.591468 6.325106 5.758224 6.723267 1.104323 2.677573 12.540628 9.804109 10.804301 9.616364 11.121931 15.333742 9.420805 8.613253 3.578723 3.841038 8.264209 7.125451 6.095843 7.750898 1.797921 1.786683 0.000000 13.323315 11.681642 6.927448 14.598705 13.758848 4.537823 9.702587 2.176460 11.067414 12.382961 10.812949 11.925368 9.647040 10.466852 12.842874 8.735589 2.818693 6.687615 3.508060 5.422314 3.989261 5.174988 2.804151 1.121129 12.209409 8.881442 10.678430 9.503287 9.530448 13.828036 9.162336 8.865295 3.781606 2.643577 7.514994 7.040723 3.886872 5.981567 2.700600 3.825810 3.122625 0.000000 12.578947 11.493706 6.296877 13.911971 12.882997 4.517076 9.043333 2.115054 10.566654 11.849069 10.144216 11.122203 8.816228 10.166826 12.442379 8.007943 3.413816 6.456231 3.991774 5.476266 4.757325 5.618180 2.679621 1.104055 11.289868 8.345051 9.835436 8.497879 9.336888 13.430607 8.616894 8.008704 4.205715 3.786763 7.418113 6.703511 5.009874 6.486740 3.134914 3.665887 2.425360 1.801717 0.000000 11.541620 10.087922 5.177413 12.810119 12.004770 3.324486 7.908496 2.121715 9.318781 10.645293 9.020733 10.126388 7.869055 8.785527 11.166472 7.015589 2.704510 5.147221 2.667507 4.016005 3.121402 3.933009 3.405286 1.103335 10.413901 7.100610 8.913733 7.734755 7.877051 12.170941 7.483789 7.210874 3.723173 3.069421 5.994068 5.597784 3.404590 4.740472 3.831243 4.226338 3.666867 1.800540 1.786584 0.000000 C16H20N2O3S3 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 0 364.37779999999975 AuxInfo=1/0/N:23,24,21,22,13,16,17,18,14,15,12,19,20,9,11,10,7,8,4,5,6,3,2,1/E:(1,2)(19,20)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:44SSSO1O1ONNC3C3C3C3CC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;;s1s9;s7s9;s1s11;s7;s2s9;s2s10;s3s13;s8;s3;s6s17;s6s18;s19;s20s21;s8;s8;s12;s7;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3876508 0.0542307 0.0512119 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= 19306 NPrTT= 94956 LenC2= 13684 LenP2D= 40189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.30D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 272 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2148.59772082335 -2147.09418662596 1.503534197388 -2146.03124766103 1.062938964931 -2148.79678367130 -2.765536010266 -2149.27271361160 -0.475929940299 -2149.30809780959 -0.035384197998 -2149.33023911046 -0.022141300868 -2149.33456373281 -0.004324622346 -2149.33499586806 -0.000432135250 -2149.33516199646 -0.000166128402 -2149.33522376048 -0.000061764015 -2149.33524102775 -0.000017267276 -2149.33524373910 -0.000002711344 -2149.33538856891 -0.000144829819 -2149.33538739554 0.000001173377 -2149.33538878713 -0.000001391591 -2149.33538889470 -0.000000107572 -2149.33538919114 -0.000000296435 -2149.33538921302 -0.000000021880 -2149.33538921468 -0.000000001668 -2149.33538921479 -0.000000000108 -2149.33538921476 0.000000000031 -2149.33538921484 -0.000000000082 -2149.33538921 23 2.141659070582e+03 -9.684558939163e+03 3.082507816927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134782. IVT= 300642 IEndB= 300642 NGot= 2818572288 MDV= 1743623667 LenX= 1743623667 LenY= 1743530810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088847421. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 6.63D+02 8.78D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 3.30D+02 4.42D+00. 132 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.63D+00 1.75D-01. 132 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 2.81D-03 9.42D-03. 94 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 6.86D-07 9.58D-05. 17 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 6.72D-11 8.83D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.25D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 642 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.321 23.654 269.251 -4.243 -5.901 175.682 604.737 85.895 573.868 -14.947 -21.143 357.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3506.900S 2017-07-20T13:48:58.000+02:00 -88.28664 -88.14949 -88.09943 -18.83537 -18.74533 -18.74508 -14.04839 -13.99832 -9.99448 -9.97640 -9.97018 -9.96869 -9.96379 -9.96321 -9.95951 -9.95868 -9.95545 -9.95523 -9.94389 -9.93119 -9.92394 -9.91998 -9.91734 -9.91347 -7.87788 -7.75038 -7.69989 -5.89709 -5.89652 -5.89508 -5.77250 -5.76746 -5.76197 -5.72333 -5.71886 -5.70869 -1.02566 -0.95348 -0.89657 -0.85505 -0.84587 -0.84372 -0.77688 -0.75909 -0.74333 -0.73154 -0.70297 -0.68938 -0.68465 -0.65149 -0.64241 -0.63160 -0.60960 -0.57417 -0.56097 -0.55577 -0.54464 -0.54053 -0.52725 -0.50740 -0.50417 -0.47186 -0.46480 -0.44470 -0.43658 -0.43288 -0.43059 -0.42396 -0.41993 -0.41133 -0.40559 -0.40276 -0.39720 -0.39277 -0.39085 -0.38975 -0.38112 -0.37499 -0.37119 -0.36591 -0.35948 -0.35217 -0.34715 -0.34020 -0.33849 -0.33139 -0.32778 -0.32597 -0.32159 -0.29850 -0.26186 -0.26007 -0.24345 -0.23255 -0.22864 -0.22487 -0.21532 -0.21453 -0.21332 -0.19717 -0.16802 -0.08912 -0.06886 -0.06770 -0.06453 -0.03722 -0.02625 -0.02253 -0.00525 0.01052 0.02965 0.03845 0.04187 0.05772 0.06053 0.06876 0.07306 0.08039 0.08939 0.09577 0.09836 0.09990 0.10618 0.10934 0.11297 0.11908 0.12142 0.12212 0.12430 0.12891 0.14076 0.14126 0.14851 0.15420 0.15977 0.16235 0.17461 0.17774 0.18465 0.18800 0.19149 0.19175 0.19971 0.21242 0.21873 0.22704 0.23095 0.23391 0.23717 0.24573 0.24920 0.25390 0.25593 0.25965 0.26449 0.27320 0.27975 0.28367 0.28589 0.29621 0.29825 0.30544 0.30955 0.31489 0.32676 0.33098 0.33367 0.33676 0.34641 0.34815 0.34908 0.35971 0.36847 0.36970 0.37218 0.38005 0.38980 0.39417 0.39842 0.40448 0.40878 0.41179 0.41979 0.42945 0.43292 0.44242 0.45514 0.46355 0.46696 0.47002 0.48541 0.48847 0.49353 0.51540 0.53808 0.54329 0.55126 0.55520 0.56360 0.58134 0.58945 0.59308 0.60955 0.61463 0.62822 0.63634 0.64516 0.65878 0.66296 0.67574 0.67616 0.69437 0.70530 0.71623 0.72474 0.73687 0.74680 0.76325 0.77637 0.78272 0.78776 0.79528 0.81533 0.82316 0.83624 0.85886 0.86190 0.87662 0.89342 0.90344 0.91269 0.92964 0.94148 0.94636 0.94873 0.95906 0.96383 0.99042 0.99805 1.00237 1.01173 1.03581 1.03939 1.06749 1.08342 1.09462 1.09782 1.10637 1.11986 1.12398 1.12949 1.13503 1.14383 1.16907 1.22197 1.23425 1.23875 1.24985 1.27139 1.29353 1.30683 1.33562 1.35844 1.38139 1.46819 1.48027 1.50057 1.71963 5.05486 5.07461 5.07995 5.10628 5.13380 5.15304 5.15438 5.18909 5.25952 7.32984 7.37897 7.47982 22.26500 22.36177 22.41380 22.48908 22.50035 22.52858 22.55603 22.56059 22.59037 22.59466 22.62642 22.62898 22.64592 22.65779 22.71404 22.72100 31.50183 31.51010 41.41658 41.44827 41.50340 191.57230 191.61604 191.73922 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 S S S O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.815075 0.301113 0.145049 -0.536387 -0.535585 -0.233136 -0.374554 -0.073167 0.478797 0.058794 0.437547 -0.578598 -0.331829 -0.731710 -0.635046 -0.669116 -0.489141 -0.815364 0.355343 0.409905 -0.391719 -0.376815 -0.611040 -0.620083 0.287101 0.315401 0.237078 0.245222 0.280408 0.298182 0.260924 0.272769 0.229947 0.198641 0.274314 0.284525 0.262042 0.257803 0.185687 0.227495 0.228591 0.182326 0.226776 0.246433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S S O O O N N C C C C C C C C C C C C C C C C 0.815075 0.301113 0.145049 -0.536387 -0.535585 -0.233136 -0.059153 -0.073167 0.478797 0.058794 0.437547 -0.291497 0.150471 -0.451302 -0.336864 -0.135423 -0.060553 -0.256525 0.355343 0.409905 -0.129676 -0.119011 0.030733 0.035452 0.00000 4.23076502e+00 1.14306391e+00 -1.12574526e+00 3.65320900e+02 2.36539279e+01 2.69250926e+02 -4.24296657e+00 -5.90081937e+00 1.75681852e+02 -5.0978 -2.1907 0.0013 0.0017 0.0018 5.2040 7.4236 9.1479 17.8928 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6957 8.4967 17.7482 26.8945 32.3082 54.8014 65.3900 69.8319 84.5222 92.0593 97.0749 104.2701 122.2035 166.1743 171.4669 185.5519 207.5760 227.3331 234.5201 240.9725 250.7951 267.8202 287.5937 303.7720 312.4709 329.5691 355.2339 355.9161 377.7605 393.6481 407.2233 429.9757 448.9291 464.0577 511.4651 554.4352 559.9828 578.2563 587.4067 617.7441 627.0601 665.8670 672.1777 677.2865 697.7383 713.8162 735.1984 748.1887 755.2451 782.4608 789.9911 798.9958 802.8638 805.7469 815.7618 840.7359 856.4812 871.4745 921.3327 927.1135 940.3355 941.9728 971.4364 990.1714 1014.0503 1022.7998 1024.7653 1036.2255 1082.4148 1091.2063 1103.4008 1125.5969 1126.4615 1154.5759 1163.8656 1178.6901 1193.5521 1204.0868 1210.6750 1213.3782 1231.9774 1256.2482 1260.3729 1282.0811 1285.3837 1299.5700 1349.4067 1355.9421 1363.9730 1372.0622 1417.9426 1437.2954 1439.9789 1447.3015 1451.8144 1459.8444 1471.4611 1475.1646 1477.9560 1481.2158 1485.0370 1530.1520 1551.8027 1562.7972 1595.8447 1601.3389 2834.8873 2841.0542 2858.8176 2952.4975 3006.9220 3011.7176 3019.6729 3024.9413 3030.2250 3035.6626 3079.6239 3089.0172 3100.3173 3113.4772 3216.9170 3224.1385 3235.7071 3249.5261 3249.6885 3467.1682 7.4190 5.4707 5.7191 4.6375 3.0617 6.4770 6.2659 3.3417 4.6085 9.8775 6.2221 5.5981 5.8933 6.0834 5.3449 4.7604 1.8581 1.8188 1.5728 2.3767 2.4862 2.9826 5.7259 4.9167 2.7890 3.5310 7.3298 2.6646 2.1913 5.0568 15.5119 4.1231 2.6495 10.8472 4.5820 1.7475 3.2217 2.3146 5.5857 4.1229 4.2414 4.6228 4.3862 1.9569 1.7959 4.8035 2.4361 6.3406 4.3119 5.3599 1.3974 2.2393 5.6010 3.2546 1.8022 2.3629 2.0243 1.4246 2.5470 19.4993 5.3584 3.4524 2.4445 2.0004 1.5335 1.8278 1.4789 1.5181 2.6202 1.2490 1.2835 1.6165 1.3935 1.2500 1.7854 1.3684 1.4583 2.5122 1.3801 1.7991 1.3927 2.4806 2.3015 1.6167 1.8153 1.2867 1.7921 2.2651 1.5762 2.6619 1.1410 1.1276 1.1587 1.0960 1.0900 1.0467 1.0598 1.0573 1.9415 1.0798 1.0530 6.7710 8.4632 7.9021 6.5840 8.4137 1.0689 1.0577 1.0591 1.0627 1.0894 1.0859 1.0718 1.0671 1.0713 1.0571 1.1011 1.1011 1.1072 1.1088 1.0939 1.0961 1.1043 1.0980 1.0968 1.0774 0.0001 0.0002 0.0011 0.0020 0.0019 0.0115 0.0158 0.0096 0.0194 0.0493 0.0345 0.0359 0.0519 0.0990 0.0926 0.0966 0.0472 0.0554 0.0510 0.0813 0.0921 0.1260 0.2790 0.2673 0.1604 0.2260 0.5450 0.1989 0.1842 0.4617 1.5156 0.4491 0.3146 1.3763 0.7062 0.3165 0.5952 0.4560 1.1355 0.9270 0.9826 1.2076 1.1676 0.5289 0.5151 1.4421 0.7758 2.0912 1.4491 1.9334 0.5138 0.8423 2.1272 1.2449 0.7066 0.9841 0.8749 0.6375 1.2738 9.8749 2.7916 1.8049 1.3592 1.1556 0.9291 1.1266 0.9150 0.9604 1.8087 0.8762 0.9207 1.2067 1.0418 0.9818 1.4249 1.1201 1.2240 2.1459 1.1918 1.5606 1.2454 2.3066 2.1541 1.5657 1.7671 1.2804 1.9226 2.4537 1.7277 2.9525 1.3516 1.3725 1.4156 1.3526 1.3536 1.3143 1.3520 1.3556 2.4986 1.3958 1.3682 9.3405 12.0077 11.3709 9.8792 12.7117 5.0611 5.0301 5.0999 5.4579 5.8036 5.8030 5.7580 5.7531 5.7957 5.7394 6.1527 6.1906 6.2702 6.3327 6.6699 6.7134 6.8120 6.8312 6.8243 7.6312 1.1395 0.2766 0.7713 0.8374 0.5873 1.4234 0.9600 3.4359 2.6937 1.1313 0.4037 0.7384 1.7433 6.9172 0.7577 1.3175 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