Gaussian 09 GINC-KIMIK2023 CBGUSER 000045927 EM64L-G09RevD.01 14-May-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 276.27099999999984 0 1 AuxInfo=1/0/N:11,12,21,20,17,18,16,19,5,13,14,10,15,6,4,8,7,9,3,2,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:45SNNCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s2;s1s7;s7;s3;s3;s8;s8;s9;s10;s13;s14;s15s16;s17s18;s1;s4;s4;s5;s5;s6;s6;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10580.inp" -scrdir="/scratch/" chk=000045927.chk nprocshared=4 mem=7GB #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 000045927 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 9 21 4 7 8 6 11 12 5 22 23 6 24 25 26 27 9 10 13 14 15 16 28 29 30 31 32 33 34 17 35 18 36 19 37 19 38 20 39 20 40 41 42 43 44 45 1.7898 1.8135 1.443 1.4306 1.4292 1.4579 1.4642 1.464 1.5284 1.0981 1.0964 1.5318 1.0962 1.0961 1.098 1.0978 1.386 1.3868 1.3855 1.3854 1.3949 1.395 1.0862 1.0967 1.0962 1.0942 1.0958 1.0957 1.096 1.395 1.0848 1.3949 1.0849 1.395 1.0871 1.3948 1.0861 1.3948 1.0861 1.3949 1.0862 1.0861 1.086 1.0935 1.0928 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 7 6 6 11 2 2 2 5 5 22 4 4 4 6 6 24 3 3 3 5 5 26 2 2 9 2 2 13 1 1 7 7 7 16 3 3 3 29 29 30 3 3 3 32 32 33 8 8 17 8 8 18 9 9 19 10 10 19 13 13 20 14 14 20 15 15 16 17 17 18 1 1 1 43 43 44 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 21 7 8 8 11 12 12 5 22 23 22 23 23 6 24 25 24 25 25 5 26 27 26 27 27 9 10 10 13 14 14 7 15 15 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 18 36 36 19 37 37 19 38 38 20 39 39 20 40 40 16 41 41 18 42 42 43 44 45 44 45 45 101.5046 118.5816 115.9159 124.5 110.6177 110.6332 110.2723 110.713 109.9577 111.5174 109.3298 110.7243 104.4057 114.5932 110.3088 110.9032 110.7332 105.3766 104.3391 111.9554 111.3248 109.5454 109.2912 107.7403 106.7876 120.9944 117.7967 121.2088 119.3107 119.3324 121.3569 122.5476 118.0434 119.4091 119.3891 121.5158 119.095 110.2618 112.3554 112.0031 107.7597 105.1786 108.951 110.5971 110.575 112.1666 106.524 108.3895 108.3891 119.3213 122.7136 117.9642 119.324 122.843 117.8134 119.9983 121.544 118.4551 120.0002 120.0031 119.9967 119.9945 120.0275 119.9779 120.0009 120.0313 119.9667 119.9945 120.0184 119.9869 120.0024 119.9981 119.9995 110.3544 110.9302 109.0585 109.4671 108.5757 108.3976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 9 7 7 7 8 8 8 4 4 8 8 4 4 7 7 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 10 10 2 2 9 9 2 2 14 14 2 2 13 13 1 1 7 7 7 7 28 28 8 8 35 35 8 8 36 36 9 9 37 37 10 10 38 38 13 13 39 39 14 14 40 40 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 21 21 21 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 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 19 19 19 19 20 20 20 20 20 20 20 20 7 15 43 44 45 5 22 23 5 22 23 9 10 9 10 13 14 13 14 5 26 27 5 26 27 29 30 31 29 30 31 32 33 34 32 33 34 6 24 25 6 24 25 6 24 25 3 26 27 3 26 27 3 26 27 1 15 1 15 16 28 16 28 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 20 39 20 39 20 40 20 40 16 41 16 41 15 41 15 41 18 42 18 42 17 42 17 42 -120.0047 60.0 54.704 -66.7937 173.8898 -112.3345 8.5828 123.9032 56.7341 177.6513 -67.0282 -101.8865 78.0607 90.0579 -89.9949 -138.3526 41.617 29.9899 -150.0406 -62.6897 59.9773 177.856 174.8151 -62.518 55.3607 -174.639 -54.4147 68.6047 -51.9333 68.291 -168.6896 -177.1913 -59.4414 61.6756 60.112 177.8619 -61.021 -177.6874 56.543 -58.546 61.0238 -64.7458 -179.8348 -53.4707 -179.2403 65.6707 -57.9893 178.1954 62.5207 67.5589 -56.2564 -171.9311 179.8144 55.9991 -59.6756 -0.0432 179.952 -179.9886 0.0066 -179.9578 0.1187 -0.0107 -179.9342 179.9635 0.3407 -0.0054 -179.6282 -179.9565 1.6928 0.0124 -178.3383 179.9974 0.5945 0.0019 -179.401 0.0063 179.9921 179.9316 -0.0826 -0.0008 -179.9315 179.6399 -0.2908 -0.0132 -179.6394 178.4201 -1.2061 -0.0062 -179.8773 179.415 -0.4561 0.0021 179.8732 -179.9838 -0.1126 -0.0002 179.9261 179.9305 -0.1432 0.0073 -179.919 179.6337 -0.2926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 270 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= 15931 NPrTT= 79118 LenC2= 14146 LenP2D= 43955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.87D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00308 0.00362 0.00459 0.00780 0.00828 0.00844 0.00952 0.01139 0.01346 0.01739 0.01968 0.02098 0.02144 0.02154 0.02156 0.02157 0.02158 0.02159 0.02162 0.02177 0.02184 0.02205 0.02229 0.02247 0.02272 0.02402 0.02509 0.02691 0.03555 0.04187 0.04331 0.04611 0.04855 0.05491 0.05577 0.07060 0.07079 0.07478 0.07504 0.08251 0.09591 0.09755 0.09977 0.10455 0.12172 0.12987 0.13078 0.15154 0.15592 0.15823 0.15971 0.15980 0.15998 0.16000 0.16000 0.16001 0.16003 0.16008 0.16014 0.16035 0.16039 0.16065 0.16129 0.16480 0.16585 0.17938 0.18414 0.20500 0.21801 0.21956 0.22028 0.22371 0.22706 0.22822 0.23373 0.23729 0.24419 0.24626 0.25905 0.26257 0.27581 0.28072 0.29380 0.29960 0.33101 0.33903 0.33941 0.34042 0.34058 0.34072 0.34117 0.34148 0.34162 0.34164 0.34334 0.34370 0.34433 0.34512 0.34636 0.34806 0.35161 0.35257 0.35261 0.35270 0.35274 0.35282 0.35352 0.35510 0.35732 0.36457 0.36672 0.37942 0.38101 0.38807 0.41312 0.42404 0.42508 0.43615 0.44410 0.45989 0.46307 0.46494 0.46938 0.47539 0.47852 0.49205 0.51506 0.52631 RFO step: Lambda=-1.32537291D-08. 1 2 0.00091453 0.00000029 0.00000012 0.00000003 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 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 3.48459 3.57511 2.80631 2.72188 2.67592 2.80325 2.79116 2.79024 2.92660 2.08188 2.09096 2.91688 2.09131 2.09225 2.12182 2.09479 2.69819 2.68754 2.70295 2.70013 2.67806 2.66304 2.07042 2.08705 2.11797 2.08508 2.08781 2.08788 2.11798 2.66077 2.06814 2.66626 2.06607 2.66748 2.06918 2.67387 2.07035 2.67497 2.07192 2.66961 2.07215 2.06981 2.06893 2.07538 2.07909 2.08130 1.76319 2.02524 2.11263 2.11401 1.97689 1.95306 1.95076 1.97565 1.89443 1.90883 1.90541 1.92658 1.84831 1.95684 1.90257 1.92812 1.92978 1.88863 1.85527 1.98082 1.94531 1.87154 1.89923 1.90113 1.86147 2.12774 2.08536 2.06917 2.10551 2.12216 2.05424 2.14969 2.04337 2.08981 2.11799 2.06347 2.10165 1.90835 1.97225 1.93008 1.88678 1.87736 1.88616 1.91390 1.91575 1.97988 1.88460 1.88279 1.88427 2.10975 2.08802 2.08536 2.10704 2.10340 2.07275 2.11156 2.06990 2.10140 2.09086 2.09134 2.10087 2.11299 2.07607 2.09408 2.11516 2.07501 2.09299 2.08614 2.09298 2.10393 2.06714 2.10773 2.10832 1.91938 1.91346 1.84489 1.93413 1.92662 1.92337 -1.02390 2.14454 1.04867 -1.08206 3.12836 -1.46636 0.65198 2.66087 1.41188 -2.75297 -0.74408 -1.20862 1.88630 2.19655 -0.99171 3.07385 -0.01212 -0.34450 2.85272 -1.14428 1.00738 3.03860 2.91457 -1.21695 0.81426 3.12349 -1.05745 1.05946 -0.93416 1.16809 -2.99819 -3.05872 -0.99106 1.11831 0.98619 3.05384 -1.11997 3.10506 0.96248 -1.07002 0.99291 -1.14966 3.10102 -1.03196 3.10865 1.07615 -0.98859 3.11787 1.09488 1.13851 -1.03821 -3.06120 -3.11938 0.98709 -1.03590 -0.06069 3.05337 3.12715 -0.04197 -3.06910 0.05905 0.02739 -3.12764 -3.09603 0.03412 -0.00795 3.12221 3.08758 -0.05502 0.00004 3.14063 3.13886 -0.02986 0.02315 3.13762 0.00685 3.13246 -3.12101 0.00460 0.00740 3.13871 -3.12278 0.00853 0.00866 -3.14001 -3.13194 0.00258 0.01147 3.13555 -3.10251 0.02157 -0.02643 3.13279 3.13123 0.00727 0.00128 3.13964 -3.12993 0.00843 -0.00927 3.13556 3.13947 0.00111 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00002 -0.00006 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00007 -0.00008 0.00004 -0.00003 0.00006 0.00005 0.00001 0.00007 0.00006 -0.00007 -0.00004 -0.00004 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00006 0.00000 -0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00002 -0.00005 0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00005 -0.00001 -0.00006 0.00001 0.00003 0.00015 -0.00025 -0.00025 -0.00031 -0.00018 -0.00021 -0.00019 -0.00007 -0.00010 -0.00008 0.00019 0.00014 0.00010 0.00005 0.00027 0.00020 0.00039 0.00032 -0.00016 -0.00019 -0.00017 -0.00025 -0.00029 -0.00027 -0.00026 -0.00022 -0.00026 -0.00017 -0.00013 -0.00017 -0.00021 -0.00022 -0.00018 -0.00025 -0.00026 -0.00022 0.00085 0.00085 0.00084 0.00080 0.00080 0.00079 0.00091 0.00091 0.00090 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00010 -0.00002 0.00015 0.00003 0.00001 0.00000 -0.00004 -0.00005 -0.00009 -0.00011 -0.00002 -0.00004 0.00010 0.00017 0.00003 0.00010 -0.00011 -0.00010 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00007 -0.00007 -0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00004 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00004 -0.00003 3.48461 3.57508 2.80625 2.72182 2.67595 2.80323 2.79111 2.79024 2.92665 2.08188 2.09095 2.91687 2.09132 2.09224 2.12181 2.09479 2.69823 2.68756 2.70289 2.70015 2.67804 2.66304 2.07042 2.08705 2.11797 2.08509 2.08781 2.08788 2.11797 2.66079 2.06814 2.66625 2.06606 2.66750 2.06918 2.67386 2.07035 2.67495 2.07192 2.66963 2.07215 2.06981 2.06893 2.07539 2.07907 2.08131 1.76315 2.02531 2.11255 2.11404 1.97685 1.95312 1.95081 1.97566 1.89450 1.90889 1.90534 1.92654 1.84827 1.95682 1.90257 1.92814 1.92980 1.88863 1.85527 1.98078 1.94530 1.87158 1.89923 1.90114 1.86147 2.12780 2.08536 2.06911 2.10551 2.12217 2.05423 2.14968 2.04336 2.08983 2.11803 2.06349 2.10159 1.90839 1.97228 1.93005 1.88678 1.87735 1.88613 1.91388 1.91578 1.97989 1.88459 1.88278 1.88428 2.10977 2.08805 2.08531 2.10703 2.10344 2.07271 2.11159 2.06992 2.10136 2.09087 2.09132 2.10088 2.11299 2.07603 2.09412 2.11517 2.07501 2.09299 2.08611 2.09298 2.10396 2.06712 2.10776 2.10830 1.91935 1.91350 1.84494 1.93413 1.92656 1.92338 -1.02387 2.14469 1.04841 -1.08231 3.12805 -1.46654 0.65177 2.66068 1.41180 -2.75307 -0.74416 -1.20843 1.88644 2.19665 -0.99166 3.07412 -0.01192 -0.34411 2.85304 -1.14444 1.00719 3.03842 2.91432 -1.21724 0.81400 3.12322 -1.05767 1.05920 -0.93433 1.16796 -2.99835 -3.05893 -0.99128 1.11813 0.98594 3.05358 -1.12019 3.10591 0.96333 -1.06918 0.99371 -1.14886 3.10181 -1.03105 3.10956 1.07705 -0.98863 3.11787 1.09488 1.13846 -1.03822 -3.06122 -3.11942 0.98708 -1.03591 -0.06059 3.05335 3.12730 -0.04195 -3.06909 0.05905 0.02735 -3.12769 -3.09613 0.03401 -0.00797 3.12217 3.08768 -0.05485 0.00007 3.14073 3.13875 -0.02996 0.02315 3.13763 0.00686 3.13245 -3.12099 0.00460 0.00739 3.13871 -3.12277 0.00855 0.00866 -3.14000 -3.13201 0.00251 0.01144 3.13555 -3.10255 0.02156 -0.02641 3.13278 3.13127 0.00728 0.00132 3.13967 -3.12990 0.00845 -0.00930 3.13553 3.13943 0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.003544 0.000915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.306174e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 9 21 4 7 8 6 11 12 5 22 23 6 24 25 26 27 9 10 13 14 15 16 28 29 30 31 32 33 34 17 35 18 36 19 37 19 38 20 39 20 40 41 42 43 44 45 1.844 1.8919 1.485 1.4404 1.416 1.4834 1.477 1.4765 1.5487 1.1017 1.1065 1.5435 1.1067 1.1072 1.1228 1.1085 1.4278 1.4222 1.4303 1.4288 1.4172 1.4092 1.0956 1.1044 1.1208 1.1034 1.1048 1.1049 1.1208 1.408 1.0944 1.4109 1.0933 1.4116 1.095 1.415 1.0956 1.4155 1.0964 1.4127 1.0965 1.0953 1.0948 1.0982 1.1002 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 7 6 6 11 2 2 2 5 5 22 4 4 4 6 6 24 3 3 3 5 5 26 2 2 9 2 2 13 1 1 7 7 7 16 3 3 3 29 29 30 3 3 3 32 32 33 8 8 17 8 8 18 9 9 19 10 10 19 13 13 20 14 14 20 15 15 16 17 17 18 1 1 1 43 43 44 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 21 7 8 8 11 12 12 5 22 23 22 23 23 6 24 25 24 25 25 5 26 27 26 27 27 9 10 10 13 14 14 7 15 15 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 18 36 36 19 37 37 19 38 38 20 39 39 20 40 40 16 41 41 18 42 42 43 44 45 44 45 45 101.0231 116.038 121.0447 121.1236 113.2672 111.9021 111.7703 113.1966 108.5429 109.368 109.1718 110.385 105.9002 112.1189 109.0095 110.473 110.5681 108.2108 106.299 113.4926 111.4578 107.2316 108.8177 108.9269 106.6543 121.9106 119.4822 118.5547 120.6366 121.591 117.6991 123.1683 117.0767 119.7373 121.3518 118.2282 120.4154 109.3406 113.0019 110.5853 108.1047 107.5647 108.0688 109.6587 109.7643 113.4385 107.9797 107.8761 107.961 120.8796 119.6348 119.4823 120.7244 120.516 118.7596 120.9836 118.5964 120.4016 119.7977 119.825 120.3709 121.0656 118.9498 119.9819 121.1896 118.8895 119.9197 119.5271 119.9188 120.5464 118.4381 120.764 120.7976 109.9726 109.6333 105.7043 110.8176 110.3873 110.2011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 9 9 9 7 7 7 8 8 8 4 4 8 8 4 4 7 7 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 10 10 2 2 9 9 2 2 14 14 2 2 13 13 1 1 7 7 7 7 28 28 8 8 35 35 8 8 36 36 9 9 37 37 10 10 38 38 13 13 39 39 14 14 40 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 21 21 21 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.27099999999984 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0.23666 0.03757 0.20278 1.17436 0.81399 0.75598 0.50169 0.85142 0.87463 0.90448 0.20794 0.04777 0.07473 1.17437 0.81409 0.75523 0.52311 0.83604 0.88015 0.91100 0.11412 0.07386 0.16353 1.17439 0.81408 0.75524 0.51557 0.80965 0.91934 0.89353 0.22177 -0.02424 0.15816 1.17438 0.81410 0.75495 0.51723 0.80591 0.92903 0.88800 0.16160 0.09618 0.09818 1.17438 0.81411 0.75568 0.52417 0.84105 0.89410 0.89129 0.14532 0.17769 0.03872 1.17434 0.81416 0.75128 0.51579 0.82288 0.93100 0.88291 0.19415 0.13248 0.04753 1.17420 0.81436 0.72413 0.81054 0.82099 0.95422 0.96063 0.12709 0.24042 0.25001 0.51482 0.22596 0.52194 0.26777 0.52091 0.25660 0.51775 0.23735 0.52102 0.28469 0.52005 0.26146 0.51849 0.21824 0.51662 0.25884 0.51765 0.28716 0.51940 0.23776 0.51706 0.25657 0.51727 0.25403 0.51822 0.29234 0.52050 0.22399 0.52069 0.23093 0.51897 0.22805 0.52045 0.24407 0.52172 0.25302 0.52161 0.25111 0.52005 0.24421 0.52107 0.25191 0.50930 0.21342 0.51315 0.23315 0.50872 0.22944 0.1297 -0.9455 1.6292 1.8881 -118.3908 -128.2973 -132.1196 4.4566 1.0421 -6.9993 7.8784 -2.0281 -5.8503 4.4566 1.0421 -6.9993 12.8450 20.3830 66.2398 -18.4575 -14.6318 -0.8803 -3.0554 12.9092 25.1918 -11.0397 -5189.7601 -3265.0680 -1337.9056 -5.8683 -50.0563 -3.2148 -111.1906 -135.7586 -89.3706 -1420.2745 -1085.1200 -776.6275 13.9126 -88.1317 -22.5897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.27099999999984 AuxInfo=1/0/N:11,12,21,20,17,18,16,19,5,13,14,10,15,6,4,8,7,9,3,2,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:45SNNCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s2;s1s7;s7;s3;s3;s8;s8;s9;s10;s13;s14;s15s16;s17s18;s1;s4;s4;s5;s5;s6;s6;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215157 0.000000 5.139848 4.398613 0.000000 3.449999 1.485035 3.024943 0.000000 4.803779 2.532891 2.531513 1.548689 0.000000 5.552011 3.896057 1.483415 2.565372 1.543545 0.000000 2.884398 1.440358 4.836464 2.481501 3.279533 4.619822 0.000000 4.281526 1.416038 5.488159 2.525751 3.306654 4.699630 2.487625 0.000000 1.843966 2.507489 5.110175 3.195109 4.206148 5.286685 1.427821 3.636904 0.000000 4.184633 2.472559 5.520249 3.483457 3.749521 5.166596 1.422185 3.099873 2.450010 0.000000 5.315945 4.784299 1.477016 3.691316 3.074062 2.472468 4.799124 6.004832 4.957380 5.223006 0.000000 6.205672 5.735536 1.476531 4.290533 3.831406 2.452494 6.260974 6.748914 6.440042 6.994525 2.445285 0.000000 4.759235 2.472913 6.802631 3.838030 4.611419 6.067797 2.920121 1.430340 3.944254 3.208083 7.171795 8.110611 0.000000 5.311261 2.483262 5.618044 2.930945 3.425002 4.582623 3.786992 1.428848 4.920008 4.351126 6.393399 6.697830 2.446927 0.000000 2.790619 3.790918 5.943021 4.462192 5.237110 6.264514 2.460572 4.849543 1.417169 2.811114 5.460592 7.261927 4.933604 6.192114 0.000000 4.680317 3.772857 6.312896 4.680420 4.890877 6.176448 2.468608 4.461131 2.838538 1.409222 5.721616 7.770365 4.363837 5.750066 2.441988 0.000000 6.032095 3.761596 7.945475 4.992700 5.653598 7.063626 4.322825 2.468937 5.331542 4.469111 8.411769 9.191260 1.408019 2.817742 6.280316 5.560615 0.000000 6.471707 3.769403 6.968305 4.340587 4.746934 5.850526 4.947651 2.468257 6.084534 5.347484 7.767286 7.983633 2.815074 1.410923 7.305235 6.700565 2.429821 0.000000 4.127149 4.290290 6.494069 5.079168 5.530754 6.660712 2.852362 5.191408 2.461811 2.443312 5.820323 7.883334 5.118675 6.548127 1.411569 1.414953 6.390605 7.579201 0.000000 6.802150 4.287769 8.037213 5.216066 5.729795 6.990913 5.184134 2.872620 6.277454 5.415322 8.692555 9.155070 2.458295 2.459852 7.364074 6.638777 1.415535 1.412698 7.531576 0.000000 1.891866 3.283945 6.295093 3.913727 5.427751 6.356977 3.389654 3.741578 2.883299 4.676561 6.742993 7.338774 3.917700 4.662878 3.963727 5.403914 4.923594 5.526584 5.116639 5.660268 0.000000 2.783289 2.111777 2.648644 1.101683 2.175491 2.776757 2.589632 3.389804 2.800567 3.723904 3.177604 3.900614 4.556262 3.963131 3.983652 4.687584 5.809463 5.360995 4.790147 6.164745 3.720233 0.000000 3.813843 2.125913 3.357370 1.106486 2.194661 2.815161 3.366258 2.714051 3.981530 4.446945 4.355106 4.348918 4.081748 2.677125 5.334288 5.693703 5.046194 4.003879 6.064269 5.035809 3.924475 1.762367 0.000000 4.887917 2.747013 2.848201 2.177079 1.106671 2.192602 3.001194 3.648097 3.934524 3.134017 2.819720 4.255538 4.751674 4.067440 4.722954 4.098918 5.880923 5.352322 4.797379 6.153598 5.719005 2.538633 3.099181 0.000000 5.576650 2.816802 3.460155 2.196298 1.107170 2.162524 3.752532 3.100828 4.896892 4.031269 4.058595 4.601275 4.377083 2.880810 5.956801 5.279371 5.204158 4.042295 6.124032 5.086159 5.903505 3.097603 2.553217 1.771523 0.000000 6.565955 4.708154 2.163298 3.525777 2.182047 1.122821 5.347964 5.400201 6.116153 5.647880 2.749029 2.820355 6.720400 5.200931 6.980162 6.588894 7.644958 6.365441 7.194132 7.509938 7.394531 3.806387 3.829202 2.519847 2.464525 0.000000 5.849217 4.206161 2.098469 2.821485 2.172861 1.108514 5.179000 4.812658 5.842777 5.873811 3.399612 2.566770 6.236231 4.416720 6.958752 6.994335 7.104417 5.590231 7.472494 6.849028 6.421650 3.147445 2.619060 3.097062 2.477863 1.789682 0.000000 5.050207 2.665730 5.719490 3.643716 3.608596 5.092812 2.167251 2.898931 3.435888 1.095619 5.518260 7.178038 3.011184 3.943569 3.906655 2.179359 4.079167 4.809358 3.439957 4.882966 5.336021 4.154199 4.531926 3.026199 3.595885 5.429315 5.760418 0.000000 5.357226 5.462558 2.117027 4.398692 4.051438 3.417864 5.343960 6.768489 5.213177 5.855762 1.104420 2.642207 7.891395 7.239006 5.570201 6.193746 9.183157 8.636110 6.047257 9.532968 6.958116 3.660639 5.010683 3.812939 5.085139 3.761455 4.206488 6.302065 0.000000 6.372808 5.525768 2.175193 4.474171 3.518949 2.792016 5.540180 6.643900 5.844359 5.736687 1.120780 2.810720 7.803586 6.941871 6.257994 6.178423 8.987331 8.260343 6.415131 9.208887 7.759424 4.141869 5.138353 3.145974 4.322940 2.595907 3.757777 5.885162 1.801445 0.000000 4.705917 4.071026 2.131907 3.248419 2.744868 2.748377 3.865086 5.336364 4.054611 4.185074 1.103377 3.401681 6.383346 5.922036 4.481634 4.621271 7.669222 7.296460 4.747299 8.086700 6.138816 2.755396 4.125719 2.196097 3.753788 3.116581 3.763092 4.550189 1.781203 1.800194 0.000000 6.189057 6.270796 2.120936 4.880018 4.631129 3.405648 6.637673 7.398440 6.583708 7.429002 2.670146 1.104823 8.709504 7.481810 7.285909 8.070294 9.861178 8.805302 7.994279 9.923560 7.488152 4.265612 4.981279 4.941504 5.511313 3.826422 3.580948 7.751969 2.386770 3.146394 3.646907 0.000000 6.336299 5.811255 2.122297 4.327742 4.044554 2.680356 6.547457 6.683267 6.767773 7.404072 3.399151 1.104857 8.082750 6.452400 7.741290 8.312977 9.066942 7.661247 8.458267 8.900988 7.239179 4.058129 4.101956 4.709434 4.677195 3.178811 2.313039 7.542740 3.640667 3.826476 4.230502 1.787438 0.000000 7.211828 6.471825 2.180093 5.052674 4.288644 2.800574 6.984336 7.419776 7.276486 7.554920 2.794882 1.120787 8.788498 7.286557 8.033102 8.300336 9.826158 8.522351 8.512740 9.727177 8.348598 4.789299 5.158446 4.616870 4.920349 2.709744 2.971741 7.632321 3.076045 2.699318 3.829931 1.799166 1.800162 0.000000 4.414302 2.706559 7.064237 4.186620 5.023375 6.505946 2.587961 2.188991 3.401419 2.753491 7.247956 8.433036 1.094412 3.443620 4.175440 3.662992 2.167264 3.909288 4.297335 3.443036 3.697888 4.696879 4.612066 4.970815 4.970848 7.177689 6.807045 2.831378 7.877309 7.915185 6.358024 8.930128 8.509727 9.144270 0.000000 5.444067 2.739217 4.880966 2.586577 2.880157 3.769963 4.142982 2.196231 5.211299 4.799419 5.818793 5.830904 3.448640 1.093316 6.525125 6.202733 3.910718 2.161117 6.951747 3.437551 5.028946 3.634524 2.112853 3.741718 2.314930 4.389979 3.445288 4.424308 6.682461 6.333488 5.517131 6.673910 5.509388 6.381708 4.364436 0.000000 2.862898 4.668658 6.449966 5.214614 6.078910 6.963969 3.444560 5.752244 2.166278 3.905812 5.937985 7.657868 5.824151 7.073761 1.094964 3.438474 7.146742 8.190944 2.180784 8.243986 4.172081 4.574247 6.003969 5.614749 6.875451 7.725707 7.627148 5.001318 5.850522 6.789851 5.051208 7.530244 8.142046 8.479746 5.038959 7.372730 0.000000 5.775778 4.643668 7.032675 5.539807 5.530937 6.808766 3.456169 5.168269 3.934081 2.173004 6.341439 8.484235 4.961429 6.378927 3.438556 1.095582 6.006838 7.219275 2.184018 7.074568 6.445395 5.631818 6.562422 4.646696 5.798132 7.071323 7.673623 2.508796 6.857658 6.637061 5.251564 8.824170 9.076881 8.908293 4.286717 6.859590 4.350542 0.000000 6.609489 4.633809 8.921946 5.957982 6.638788 8.085231 4.956017 3.453546 5.848603 4.957376 9.303150 10.201901 2.163133 3.914068 6.631670 5.852676 1.096414 3.428386 6.645978 2.181061 5.418817 6.704465 6.067171 6.769783 6.218137 8.655253 8.171312 4.614692 10.044043 9.880711 8.498183 10.837365 10.109263 10.847267 2.477374 5.007109 7.453448 6.202187 0.000000 7.317911 4.645300 7.317450 4.962097 5.215149 6.111535 5.908471 3.452756 7.041400 6.321280 8.239409 8.185726 3.911538 2.165176 8.298723 7.694107 3.428561 1.096532 8.592205 2.177935 6.378240 6.000580 4.468435 5.931481 4.408450 6.544838 5.692675 5.731941 9.134828 8.670355 7.888060 9.067995 7.757540 8.653748 5.005770 2.466716 9.175753 8.189869 4.342791 0.000000 4.964953 5.385273 7.324341 6.135249 6.520463 7.582443 3.947624 6.266532 3.450558 3.439689 6.504125 8.671577 6.111724 7.627934 2.175890 2.185656 7.330367 8.629849 1.095298 8.519257 6.009251 5.784773 7.130329 5.719353 7.129364 8.058721 8.441776 4.351628 6.624825 7.031377 5.452806 8.703361 9.316011 9.262970 5.229723 8.039156 2.512077 2.525553 7.490024 9.651070 0.000000 7.827397 5.382528 9.059745 6.284076 6.746532 7.963795 6.253179 3.967449 7.330046 6.417058 9.744503 10.136243 3.451135 3.452920 8.383233 7.590972 2.188109 2.185903 8.509529 1.094831 6.577796 7.242554 6.046788 7.180807 6.033423 8.433080 7.765457 5.836443 10.601603 10.229229 9.154451 10.931267 9.835933 10.678847 4.346257 4.338881 9.252101 7.954759 2.523480 2.520212 9.466317 0.000000 2.490918 2.571712 5.973804 3.289938 4.779772 5.795626 3.071202 2.775864 3.056142 4.337772 6.548185 7.053140 3.077999 3.591964 4.325954 5.303770 4.040135 4.436836 5.306056 4.647717 1.098243 3.395459 3.189090 5.180091 5.099280 6.801031 5.787667 4.801275 6.926177 7.499180 5.957829 7.360600 6.889024 8.007775 3.122093 4.003594 4.771380 6.296139 4.673120 5.281498 6.296647 5.590089 0.000000 2.487637 3.821023 7.191637 4.719453 6.165355 7.224105 3.641991 4.122520 3.069541 4.726037 7.502924 8.308104 3.912746 5.185144 3.870412 5.273312 4.834801 5.900901 4.920221 5.771803 1.100206 4.572964 4.848267 6.326801 6.587426 8.216291 7.364342 5.425319 7.714662 8.490908 6.792022 8.446962 8.269269 9.295436 3.454299 5.725530 4.023044 6.259741 5.113780 6.831037 5.719526 6.624699 1.809815 0.000000 2.433141 4.156498 6.669402 4.532753 6.079988 6.824614 4.410570 4.568173 3.834365 5.740747 7.246677 7.541483 4.823428 5.275065 4.865084 6.467669 5.694168 6.073328 6.102582 6.280133 1.101379 4.262095 4.328226 6.489905 6.574875 7.910483 6.754299 6.383813 7.370988 8.305173 6.771776 7.616123 7.326915 8.601918 4.708945 5.528388 4.910720 7.521916 6.192804 6.811753 6.953100 7.132686 1.806079 1.805646 0.000000 0.2958797 0.2202770 0.1666347 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 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 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= 15931 NPrTT= 79118 LenC2= 14211 LenP2D= 44195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.86D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1206.22860687662 -1206.35731163226 -0.128704755635 -1206.58938964020 -0.232078007944 -1206.58505209020 0.004337550002 -1206.61706844242 -0.032016352219 -1206.61979762096 -0.002729178545 -1206.61985317856 -0.000055557598 -1206.61987058899 -0.000017410434 -1206.62024165791 -0.000371068913 -1206.62024190827 -0.000000250367 -1206.62024227611 -0.000000367836 -1206.62024260153 -0.000000325421 -1206.62024262204 -0.000000020514 -1206.62024262292 -0.000000000872 -1206.62024262296 -0.000000000040 -1206.62024262294 0.000000000016 -1206.62024262 16 1.202697886292e+03 -6.448345794255e+03 2.227303519569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.10111557e-02 -3.71972334e-01 6.40966247e-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 45 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026227725 0.010874997 -0.027510846 -0.008448635 0.012642257 -0.003016155 0.002311220 -0.008216528 -0.004411084 0.015814229 -0.008847269 -0.004511285 0.011975443 0.009588145 0.003053992 -0.016320995 0.000134922 -0.006384614 0.018103224 0.036955198 0.000863891 0.003707064 -0.051615934 -0.007960635 -0.018308101 -0.009280384 -0.007268662 0.002912042 -0.013884244 0.016996896 -0.003048843 -0.013627663 -0.004320095 -0.001684898 -0.005269458 -0.009618376 -0.017038165 0.005851615 0.019956747 0.005302823 0.022209843 -0.015609153 -0.006889497 -0.011824193 0.002659348 0.004806815 -0.005850556 0.012430162 -0.005772493 0.000633439 0.006307630 0.003445183 0.005020200 -0.004888280 -0.006515626 -0.009313298 0.003135423 -0.006178114 0.016998330 0.004367888 -0.020753213 0.000430701 0.007478529 0.000243272 -0.003933929 0.000420586 0.002678310 0.004864396 -0.007575641 -0.001083221 -0.005447982 0.004615102 -0.005736500 0.006275758 -0.000763699 0.008248471 0.007408104 0.011185514 0.002406752 0.001826909 -0.006830604 0.003776155 0.005749713 0.000475043 0.004149881 -0.003980199 -0.002752328 0.006522172 0.006025736 0.012349928 -0.006403791 0.002105993 0.001837063 0.001587774 -0.006066923 0.000233973 -0.001144432 0.004777634 -0.004225860 0.011442344 0.006150106 0.008228385 0.000946038 -0.007980504 0.000780016 0.003227863 -0.005418672 -0.003752790 -0.002778298 -0.000671534 -0.005744263 0.001353897 -0.002986989 0.006010267 -0.003537112 0.000972273 0.005894452 0.001370364 0.004801885 -0.004499581 -0.003085879 -0.005598103 0.001540525 -0.002227370 0.006364764 0.001481841 -0.001774116 0.003261002 0.004089647 -0.005056351 -0.004522954 0.000918286 0.001226591 0.002413393 -0.005667184 0.051615934 0.009910887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1206.65290518076 -1206.65291423406 -0.000009053300 -1206.65291403576 0.000000198298 -1206.65291430345 -0.000000267688 -1206.65291431257 -0.000000009121 -1206.65291431504 -0.000000002469 -1206.65291431524 -0.000000000201 -1206.65291431525 -0.000000000004 -1206.65291432 8 1.201242705806e+03 -6.435395885383e+03 2.221528425663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.078760 -14.019061 -13.986233 -9.950564 -9.941510 -9.937232 -9.918622 -9.918377 -9.912207 -9.912123 -9.911265 -9.910607 -9.909911 -9.907461 -9.905661 -9.897552 -9.897034 -9.893165 -9.891427 -9.890972 -9.888669 -7.679628 -5.703207 -5.698187 -5.688257 -0.870243 -0.832083 -0.782523 -0.756938 -0.719305 -0.703509 -0.682768 -0.667603 -0.664999 -0.651453 -0.632586 -0.612839 -0.584317 -0.563340 -0.561151 -0.538686 -0.528894 -0.512470 -0.502080 -0.479339 -0.452399 -0.431962 -0.427122 -0.423379 -0.420375 -0.409107 -0.395649 -0.394938 -0.390567 -0.382851 -0.375488 -0.371662 -0.368681 -0.360049 -0.359747 -0.355203 -0.341925 -0.338230 -0.333331 -0.322988 -0.320357 -0.316743 -0.314883 -0.312014 -0.308387 -0.298046 -0.289280 -0.287092 -0.278697 -0.253459 -0.235084 -0.230293 -0.216084 -0.186973 -0.163532 -0.154720 -0.050755 -0.047075 -0.026131 -0.012423 0.018310 0.028365 0.070318 0.086445 0.087556 0.096895 0.101094 0.105728 0.109640 0.113149 0.121001 0.123175 0.128540 0.130212 0.134354 0.140085 0.142138 0.143999 0.145353 0.150888 0.157611 0.158503 0.166024 0.166227 0.172729 0.177240 0.180187 0.184835 0.188664 0.196316 0.198303 0.206902 0.211156 0.222470 0.227726 0.230834 0.234587 0.240228 0.244754 0.251923 0.255363 0.257878 0.265934 0.270547 0.273732 0.279267 0.285571 0.290522 0.297000 0.306514 0.309524 0.318393 0.326087 0.331361 0.336512 0.343051 0.349423 0.355321 0.360509 0.364547 0.367502 0.371621 0.374013 0.376839 0.381492 0.383708 0.389453 0.396578 0.400088 0.409922 0.412908 0.417981 0.423508 0.426743 0.431621 0.440811 0.442999 0.447062 0.466181 0.470356 0.472320 0.476800 0.484459 0.497567 0.503308 0.518581 0.533538 0.539856 0.548800 0.561737 0.573810 0.590747 0.599348 0.604569 0.613049 0.628667 0.632105 0.647480 0.658524 0.666363 0.676475 0.677976 0.686856 0.706436 0.729405 0.743559 0.762201 0.772892 0.818834 0.837627 0.837973 0.884776 0.890155 0.897025 0.906955 0.920056 0.930562 0.936691 0.946298 0.950964 0.969747 0.972603 0.979276 1.003867 1.021257 1.022167 1.031179 1.045077 1.058561 1.067676 1.080734 1.083377 1.090851 1.109673 1.115720 1.132421 1.145946 1.148672 1.153714 1.178634 1.195351 1.203112 1.211033 1.234206 1.240730 1.271030 1.280501 1.326680 1.348742 1.356902 1.392762 1.459615 1.488530 1.517264 1.524673 1.627282 5.154682 5.203674 5.223222 7.489754 22.298160 22.360020 22.509024 22.539692 22.556776 22.563968 22.568164 22.575950 22.580519 22.598791 22.633119 22.649201 22.661661 22.681374 22.694168 22.705748 22.780157 22.786944 31.524917 31.609941 191.742795 121.096177 22.046114 22.050252 15.955832 15.956952 15.954844 15.957847 15.958846 15.954962 15.955411 15.956068 15.954241 15.956614 15.957792 15.957770 15.955757 15.955987 15.954540 15.954497 15.956697 15.956128 18.393025 17.452876 17.460821 17.473563 1.793455 1.744957 1.541859 1.523156 1.787931 1.458426 1.644348 1.643300 1.601444 1.623018 1.417675 1.561903 1.696406 1.495974 1.522550 1.483123 1.562304 1.528170 1.428882 1.201817 1.161564 1.174563 1.141698 1.337010 1.314933 1.172624 1.319525 1.120995 1.208047 1.180316 1.240214 1.126681 1.197787 1.199721 1.265181 1.196127 1.096730 1.184633 1.131287 1.356116 1.127070 1.294451 1.215252 1.315561 1.395121 1.368944 1.200305 1.374894 1.713750 1.307445 1.266185 1.249198 1.137370 1.831124 1.601734 1.652888 1.501453 1.384113 1.399902 1.565323 1.888531 2.229567 1.207603 1.482429 1.269066 1.191469 1.314659 1.388480 1.452964 1.317742 1.301176 1.305128 1.196807 1.230484 1.238791 1.237548 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74104 1.22735 0.97792 1.00766 1.07502 0.86316 1.80351 1.80148 1.79021 0.21048 0.21051 0.21256 0.75988 0.73801 0.58996 0.75617 0.66625 0.39383 1.15908 0.83110 0.80066 0.78013 0.99829 0.93375 1.16512 0.17811 0.06176 0.35688 1.15940 0.83095 0.83232 0.73102 1.08801 0.89665 1.02443 0.27725 0.06062 0.19189 1.17432 0.81416 0.73116 0.66522 0.76166 0.98209 0.88916 0.02621 0.25125 0.12505 1.17428 0.81414 0.72295 0.63900 0.85109 0.92395 0.88865 0.03596 0.23790 0.14671 1.17437 0.81418 0.73059 0.62868 0.89302 0.82361 0.90015 0.12979 0.08642 0.16553 1.17438 0.81392 0.75844 0.36042 0.81216 0.83939 0.91425 0.16580 -0.06742 -0.22029 1.17441 0.81406 0.76501 0.33024 0.90340 0.85553 0.80744 -0.07947 -0.13166 0.17204 1.17444 0.81383 0.73643 0.69035 0.80606 0.92412 0.83424 0.26165 0.11838 0.03830 1.17439 0.81399 0.75504 0.52862 0.77682 0.92672 0.90986 0.23873 0.12674 0.09246 1.17429 0.81435 0.73320 0.69160 0.94223 0.84484 0.88876 0.22437 0.13247 0.17916 1.17431 0.81432 0.73507 0.67858 0.83570 0.94739 0.88796 0.13057 0.23583 0.16577 1.17432 0.81409 0.74798 0.52619 0.88147 0.93924 0.81263 0.10196 0.13806 0.24143 1.17431 0.81409 0.74584 0.53276 0.91653 0.90036 0.81910 0.18912 0.01779 0.27321 1.17441 0.81403 0.75584 0.53358 0.76594 0.91411 0.92556 0.22566 0.13469 -0.00632 1.17441 0.81414 0.75439 0.53492 0.76710 0.89906 0.94027 0.22857 -0.01988 0.14370 1.17443 0.81412 0.75519 0.52729 0.91541 0.91426 0.77104 0.16001 -0.04593 0.24208 1.17442 0.81409 0.75412 0.53683 0.90157 0.92931 0.77076 0.01592 0.12032 0.21952 1.17441 0.81416 0.75452 0.53644 0.77250 0.92134 0.91196 0.23772 0.11899 0.00182 1.17437 0.81420 0.74964 0.53199 0.89487 0.92354 0.79789 0.05307 0.10103 0.23298 1.17429 0.81435 0.72316 0.82746 0.87836 0.86727 0.94147 0.19902 0.18864 0.22579 0.50859 0.20217 0.51556 0.28008 0.51472 0.26095 0.51379 0.25676 0.51083 0.29806 0.51574 0.28059 0.51347 0.21649 0.51305 0.26470 0.50840 0.30459 0.51475 0.24577 0.51312 0.26468 0.51380 0.26288 0.50871 0.30561 0.51529 0.23157 0.51876 0.24672 0.51378 0.23071 0.51538 0.25365 0.51679 0.26278 0.51702 0.26442 0.51526 0.25323 0.51612 0.25847 0.50589 0.19469 0.50781 0.23002 0.50694 0.24238 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.174995 -0.264875 -0.092534 -0.420273 -0.434631 -0.346338 0.448936 0.388990 -0.397799 -0.343393 -0.625262 -0.605513 -0.377379 -0.383099 -0.237520 -0.236691 -0.227893 -0.236872 -0.243875 -0.273594 -0.839805 0.289244 0.204362 0.224327 0.229440 0.191116 0.203667 0.270034 0.222244 0.187008 0.239474 0.222203 0.223320 0.185680 0.253134 0.234515 0.255513 0.230963 0.220438 0.218556 0.231507 0.225413 0.299415 0.262164 0.250686 0.00000 4.51023212e-01 -1.00980994e-01 3.78555050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1464 -0.2567 0.9622 1.5185 -124.2891 -130.1846 -132.6726 2.9650 -1.6788 -6.3062 4.7597 -1.1358 -3.6238 2.9650 -1.6788 -6.3062 12.3922 42.8256 19.1147 -5.1014 14.4976 -2.6025 -11.0889 5.6733 19.2979 0.2658 -4429.2585 -3591.7657 -1519.8259 256.3510 263.0711 361.2575 -175.3361 330.7190 -206.4121 -1360.3688 -1004.9172 -953.4091 -7.4582 29.2937 138.4736 0 -1206.6529143 6.837E-9 8.493E-6 3.5387079,-0.8444674,-2.6942405,2.204429,-1.2481308,-4.6885122 C01 [X(C18H24N2S1)] 0.4510232 -0.100981 0.378555 @ 0.000008260 0.000003138 -0.000008003 -0.000001970 -0.000024791 0.000014983 0.000007536 -0.000006815 0.000012448 -0.000031985 0.000008400 -0.000004033 0.000007499 0.000001787 0.000007012 -0.000000273 -0.000001510 -0.000006483 0.000009382 0.000033630 -0.000026045 -0.000023053 0.000012468 -0.000000320 -0.000017173 -0.000022415 0.000004263 0.000000442 -0.000008425 0.000000634 0.000001630 0.000013344 -0.000014203 -0.000005181 0.000005195 -0.000002679 0.000031418 -0.000001196 -0.000001619 0.000006279 -0.000000191 0.000003794 0.000004868 0.000013330 -0.000017555 0.000000184 -0.000000445 -0.000006590 0.000002870 0.000012239 0.000001589 0.000007963 -0.000002417 0.000000951 -0.000004117 -0.000006968 0.000012091 -0.000009339 -0.000003192 0.000006930 -0.000007746 -0.000015902 0.000005129 0.000007999 -0.000000504 0.000003080 0.000005518 -0.000002754 0.000001722 0.000000890 -0.000005543 -0.000001076 0.000004275 -0.000005649 0.000005138 -0.000004837 -0.000004076 -0.000002912 0.000003991 -0.000000065 0.000002821 -0.000000545 -0.000004892 0.000003972 -0.000002903 -0.000002526 -0.000001333 -0.000001790 -0.000003865 -0.000001392 -0.000002920 0.000000108 0.000001951 -0.000000306 -0.000001022 -0.000000815 0.000000521 -0.000002490 -0.000002501 -0.000001647 -0.000002232 -0.000003709 -0.000004213 0.000002358 0.000001871 -0.000002892 0.000003366 -0.000001445 -0.000002078 0.000000431 0.000003159 0.000000694 0.000000881 -0.000000525 0.000001106 -0.000003337 0.000003464 0.000001908 0.000000010 0.000003408 -0.000000967 -0.000000054 -0.000003628 0.000004857 0.000001168 0.000004379 0.000003852 0.000006124 0.000004101 0.000002376 0.000009360 -0.000002864 -0.000000382 0.000005939 0.000000839 276.27099999999984 AuxInfo=1/0/N:11,12,21,20,17,18,16,19,5,13,14,10,15,6,4,8,7,9,3,2,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:45SNNCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s2;s1s7;s7;s3;s3;s8;s8;s9;s10;s13;s14;s15s16;s17s18;s1;s4;s4;s5;s5;s6;s6;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000045927 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.27099999999984 0 1 AuxInfo=1/0/N:11,12,21,20,17,18,16,19,5,13,14,10,15,6,4,8,7,9,3,2,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:45SNNCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s2;s1s7;s7;s3;s3;s8;s8;s9;s10;s13;s14;s15s16;s17s18;s1;s4;s4;s5;s5;s6;s6;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11813.inp" -scrdir="/scratch/" chk=000045927-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000045927 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000339 0.000054 0.084991 0.025845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.817811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1805.9718153570 266 612 266 81 81 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 0 276.27099999999984 AuxInfo=1/0/N:11,12,21,20,17,18,16,19,5,13,14,10,15,6,4,8,7,9,3,2,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:45SNNCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s2;s1s7;s7;s3;s3;s8;s8;s9;s10;s13;s14;s15s16;s17s18;s1;s4;s4;s5;s5;s6;s6;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215157 0.000000 5.139848 4.398613 0.000000 3.449998 1.485035 3.024944 0.000000 4.803779 2.532891 2.531513 1.548689 0.000000 5.552011 3.896057 1.483415 2.565373 1.543545 0.000000 2.884399 1.440358 4.836464 2.481501 3.279532 4.619822 0.000000 4.281526 1.416037 5.488159 2.525750 3.306653 4.699630 2.487625 0.000000 1.843966 2.507488 5.110175 3.195108 4.206147 5.286685 1.427821 3.636904 0.000000 4.184633 2.472559 5.520250 3.483456 3.749521 5.166596 1.422184 3.099872 2.450009 0.000000 5.315945 4.784299 1.477017 3.691316 3.074061 2.472468 4.799124 6.004832 4.957380 5.223006 0.000000 6.205672 5.735536 1.476530 4.290533 3.831406 2.452494 6.260973 6.748914 6.440042 6.994525 2.445285 0.000000 4.759235 2.472913 6.802631 3.838029 4.611419 6.067797 2.920121 1.430340 3.944254 3.208083 7.171795 8.110611 0.000000 5.311261 2.483263 5.618044 2.930944 3.425002 4.582623 3.786993 1.428848 4.920007 4.351125 6.393398 6.697830 2.446928 0.000000 2.790620 3.790918 5.943021 4.462192 5.237109 6.264514 2.460572 4.849543 1.417169 2.811114 5.460591 7.261927 4.933603 6.192114 0.000000 4.680317 3.772857 6.312897 4.680420 4.890877 6.176449 2.468608 4.461130 2.838538 1.409222 5.721616 7.770366 4.363836 5.750066 2.441988 0.000000 6.032096 3.761596 7.945475 4.992701 5.653599 7.063627 4.322826 2.468938 5.331542 4.469111 8.411769 9.191261 1.408020 2.817743 6.280316 5.560615 0.000000 6.471707 3.769402 6.968305 4.340586 4.746933 5.850525 4.947650 2.468257 6.084533 5.347483 7.767286 7.983633 2.815074 1.410923 7.305235 6.700565 2.429821 0.000000 4.127149 4.290290 6.494070 5.079168 5.530754 6.660712 2.852362 5.191408 2.461811 2.443312 5.820323 7.883334 5.118674 6.548127 1.411570 1.414952 6.390605 7.579200 0.000000 6.802151 4.287769 8.037213 5.216065 5.729795 6.990913 5.184134 2.872620 6.277454 5.415322 8.692555 9.155070 2.458296 2.459852 7.364075 6.638777 1.415535 1.412697 7.531576 0.000000 1.891867 3.283945 6.295094 3.913727 5.427751 6.356978 3.389655 3.741579 2.883299 4.676561 6.742993 7.338774 3.917699 4.662878 3.963728 5.403914 4.923595 5.526584 5.116639 5.660268 0.000000 2.783289 2.111777 2.648644 1.101683 2.175491 2.776757 2.589632 3.389804 2.800566 3.723903 3.177604 3.900614 4.556262 3.963131 3.983651 4.687584 5.809463 5.360995 4.790146 6.164745 3.720233 0.000000 3.813843 2.125914 3.357370 1.106487 2.194662 2.815161 3.366258 2.714052 3.981530 4.446946 4.355106 4.348918 4.081748 2.677125 5.334289 5.693704 5.046195 4.003879 6.064270 5.035809 3.924475 1.762368 0.000000 4.887917 2.747014 2.848201 2.177079 1.106671 2.192602 3.001194 3.648097 3.934524 3.134017 2.819720 4.255537 4.751674 4.067440 4.722954 4.098918 5.880924 5.352321 4.797379 6.153599 5.719005 2.538632 3.099182 0.000000 5.576650 2.816802 3.460155 2.196298 1.107171 2.162524 3.752531 3.100827 4.896892 4.031269 4.058595 4.601275 4.377083 2.880809 5.956801 5.279371 5.204158 4.042294 6.124032 5.086159 5.903505 3.097603 2.553217 1.771524 0.000000 6.565954 4.708154 2.163298 3.525777 2.182047 1.122821 5.347963 5.400200 6.116153 5.647880 2.749029 2.820356 6.720400 5.200930 6.980162 6.588894 7.644958 6.365440 7.194132 7.509938 7.394531 3.806387 3.829201 2.519847 2.464525 0.000000 5.849216 4.206161 2.098468 2.821485 2.172861 1.108514 5.178999 4.812658 5.842777 5.873811 3.399611 2.566770 6.236231 4.416720 6.958751 6.994335 7.104418 5.590230 7.472494 6.849028 6.421651 3.147445 2.619060 3.097062 2.477863 1.789681 0.000000 5.050208 2.665731 5.719491 3.643717 3.608597 5.092813 2.167251 2.898931 3.435888 1.095619 5.518260 7.178038 3.011185 3.943570 3.906655 2.179359 4.079168 4.809358 3.439956 4.882967 5.336021 4.154199 4.531927 3.026199 3.595886 5.429316 5.760418 0.000000 5.357226 5.462559 2.117027 4.398692 4.051438 3.417864 5.343960 6.768489 5.213177 5.855763 1.104420 2.642206 7.891395 7.239005 5.570202 6.193747 9.183158 8.636109 6.047257 9.532968 6.958117 3.660639 5.010683 3.812938 5.085139 3.761455 4.206487 6.302066 0.000000 6.372808 5.525768 2.175193 4.474171 3.518950 2.792016 5.540180 6.643901 5.844360 5.736687 1.120780 2.810720 7.803586 6.941871 6.257995 6.178424 8.987332 8.260343 6.415132 9.208887 7.759425 4.141869 5.138354 3.145974 4.322941 2.595908 3.757777 5.885163 1.801445 0.000000 4.705917 4.071026 2.131908 3.248419 2.744867 2.748376 3.865085 5.336363 4.054610 4.185074 1.103377 3.401681 6.383345 5.922035 4.481634 4.621271 7.669222 7.296459 4.747300 8.086699 6.138817 2.755395 4.125719 2.196097 3.753788 3.116581 3.763092 4.550189 1.781204 1.800195 0.000000 6.189057 6.270796 2.120936 4.880018 4.631128 3.405647 6.637673 7.398440 6.583708 7.429002 2.670147 1.104822 8.709504 7.481810 7.285909 8.070294 9.861179 8.805302 7.994280 9.923560 7.488152 4.265612 4.981278 4.941503 5.511313 3.826421 3.580948 7.751969 2.386770 3.146394 3.646908 0.000000 6.336298 5.811254 2.122296 4.327742 4.044554 2.680355 6.547456 6.683267 6.767772 7.404072 3.399151 1.104857 8.082750 6.452400 7.741289 8.312977 9.066942 7.661246 8.458266 8.900988 7.239179 4.058129 4.101955 4.709434 4.677195 3.178810 2.313038 7.542740 3.640666 3.826476 4.230502 1.787437 0.000000 7.211828 6.471826 2.180093 5.052674 4.288644 2.800575 6.984336 7.419776 7.276487 7.554920 2.794882 1.120787 8.788499 7.286557 8.033102 8.300337 9.826159 8.522351 8.512741 9.727177 8.348599 4.789299 5.158447 4.616870 4.920350 2.709744 2.971741 7.632322 3.076045 2.699318 3.829931 1.799165 1.800163 0.000000 4.414302 2.706559 7.064237 4.186620 5.023375 6.505946 2.587962 2.188991 3.401418 2.753490 7.247956 8.433036 1.094412 3.443621 4.175440 3.662991 2.167265 3.909288 4.297334 3.443037 3.697888 4.696879 4.612067 4.970815 4.970848 7.177689 6.807046 2.831378 7.877309 7.915186 6.358024 8.930128 8.509727 9.144270 0.000000 5.444067 2.739218 4.880966 2.586577 2.880157 3.769963 4.142982 2.196231 5.211299 4.799419 5.818792 5.830904 3.448641 1.093316 6.525125 6.202734 3.910719 2.161117 6.951747 3.437551 5.028946 3.634524 2.112853 3.741718 2.314929 4.389979 3.445288 4.424309 6.682461 6.333489 5.517131 6.673910 5.509387 6.381708 4.364437 0.000000 2.862899 4.668658 6.449967 5.214614 6.078910 6.963969 3.444560 5.752244 2.166279 3.905811 5.937985 7.657867 5.824150 7.073761 1.094964 3.438474 7.146743 8.190943 2.180784 8.243987 4.172082 4.574247 6.003970 5.614749 6.875450 7.725707 7.627148 5.001318 5.850523 6.789851 5.051208 7.530244 8.142046 8.479747 5.038958 7.372731 0.000000 5.775779 4.643668 7.032675 5.539806 5.530937 6.808766 3.456169 5.168269 3.934081 2.173005 6.341439 8.484235 4.961429 6.378927 3.438556 1.095582 6.006838 7.219275 2.184018 7.074568 6.445395 5.631818 6.562422 4.646696 5.798132 7.071323 7.673623 2.508796 6.857658 6.637062 5.251564 8.824170 9.076881 8.908293 4.286717 6.859590 4.350542 0.000000 6.609490 4.633809 8.921946 5.957981 6.638788 8.085231 4.956017 3.453546 5.848602 4.957376 9.303150 10.201901 2.163133 3.914069 6.631670 5.852675 1.096413 3.428386 6.645977 2.181062 5.418817 6.704465 6.067171 6.769784 6.218137 8.655253 8.171312 4.614692 10.044044 9.880711 8.498182 10.837366 10.109263 10.847268 2.477374 5.007109 7.453448 6.202187 0.000000 7.317912 4.645301 7.317450 4.962098 5.215149 6.111536 5.908471 3.452756 7.041400 6.321280 8.239409 8.185727 3.911539 2.165176 8.298724 7.694107 3.428562 1.096533 8.592205 2.177935 6.378240 6.000581 4.468435 5.931481 4.408449 6.544837 5.692675 5.731942 9.134829 8.670355 7.888060 9.067994 7.757540 8.653748 5.005771 2.466716 9.175754 8.189869 4.342791 0.000000 4.964953 5.385273 7.324342 6.135249 6.520463 7.582443 3.947624 6.266532 3.450558 3.439689 6.504125 8.671576 6.111724 7.627934 2.175891 2.185656 7.330368 8.629849 1.095298 8.519257 6.009252 5.784772 7.130330 5.719352 7.129364 8.058721 8.441776 4.351627 6.624825 7.031378 5.452805 8.703361 9.316010 9.262970 5.229723 8.039156 2.512077 2.525553 7.490025 9.651071 0.000000 7.827397 5.382528 9.059745 6.284076 6.746533 7.963796 6.253179 3.967449 7.330045 6.417058 9.744503 10.136243 3.451135 3.452921 8.383233 7.590972 2.188108 2.185904 8.509528 1.094830 6.577796 7.242554 6.046788 7.180808 6.033423 8.433080 7.765458 5.836444 10.601603 10.229230 9.154450 10.931267 9.835933 10.678847 4.346257 4.338881 9.252101 7.954759 2.523480 2.520212 9.466317 0.000000 2.490919 2.571712 5.973804 3.289938 4.779772 5.795626 3.071203 2.775865 3.056142 4.337772 6.548185 7.053140 3.077999 3.591964 4.325955 5.303770 4.040136 4.436836 5.306057 4.647717 1.098243 3.395459 3.189090 5.180092 5.099280 6.801031 5.787667 4.801276 6.926177 7.499180 5.957829 7.360600 6.889024 8.007775 3.122094 4.003594 4.771380 6.296140 4.673121 5.281498 6.296648 5.590089 0.000000 2.487638 3.821023 7.191637 4.719452 6.165354 7.224105 3.641991 4.122520 3.069541 4.726037 7.502923 8.308104 3.912745 5.185144 3.870412 5.273312 4.834801 5.900900 4.920221 5.771802 1.100205 4.572964 4.848267 6.326801 6.587425 8.216290 7.364342 5.425318 7.714662 8.490908 6.792021 8.446962 8.269269 9.295436 3.454298 5.725529 4.023044 6.259741 5.113780 6.831037 5.719526 6.624698 1.809815 0.000000 2.433141 4.156497 6.669402 4.532753 6.079987 6.824614 4.410570 4.568173 3.834365 5.740747 7.246676 7.541482 4.823428 5.275065 4.865083 6.467669 5.694168 6.073328 6.102582 6.280133 1.101378 4.262095 4.328226 6.489905 6.574875 7.910483 6.754299 6.383813 7.370987 8.305173 6.771776 7.616123 7.326915 8.601918 4.708945 5.528388 4.910720 7.521916 6.192804 6.811754 6.953100 7.132686 1.806079 1.805647 0.000000 C18H24N2S 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 0 276.27099999999984 AuxInfo=1/0/N:11,12,21,20,17,18,16,19,5,13,14,10,15,6,4,8,7,9,3,2,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:45SNNCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s2;s1s7;s7;s3;s3;s8;s8;s9;s10;s13;s14;s15s16;s17s18;s1;s4;s4;s5;s5;s6;s6;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2958797 0.2202770 0.1666347 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= 15931 NPrTT= 79118 LenC2= 14211 LenP2D= 44195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.86D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1206.27899019219 -1206.37525965453 -0.096269462341 -1206.58629708941 -0.211037434883 -1206.55025517347 0.036041915939 -1206.64964381150 -0.099388638022 -1206.65268323681 -0.003039425319 -1206.65285227790 -0.000169041083 -1206.65294316864 -0.000090890741 -1206.65294805211 -0.000004883473 -1206.65286427704 0.000083775075 -1206.65286464766 -0.000000370622 -1206.65286465576 -0.000000008105 -1206.65286491771 -0.000000261949 -1206.65286493122 -0.000000013507 -1206.65286493185 -0.000000000634 -1206.65286493204 -0.000000000183 -1206.65286493205 -0.000000000017 -1206.65286493211 -0.000000000060 -1206.65286493 18 1.201243065531e+03 -6.435396517381e+03 2.221528771561e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063438. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.67D+02 7.60D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 8.45D+01 1.86D+00. 135 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.36D-01 7.01D-02. 135 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.12D-04 7.43D-04. 76 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.66D-08 1.57D-05. 4 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 3.16D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.01D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 623 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.550 33.163 255.737 8.921 -17.401 194.741 392.533 68.402 476.628 34.668 -38.523 364.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5135.600S 2017-05-14T16:19:06.000+02:00 -88.07876 -14.01906 -13.98623 -9.95054 -9.94152 -9.93721 -9.91863 -9.91838 -9.91220 -9.91211 -9.91126 -9.91059 -9.90991 -9.90746 -9.90567 -9.89755 -9.89703 -9.89316 -9.89142 -9.89097 -9.88867 -7.67963 -5.70320 -5.69819 -5.68825 -0.87024 -0.83208 -0.78251 -0.75693 -0.71930 -0.70351 -0.68276 -0.66760 -0.66500 -0.65145 -0.63259 -0.61284 -0.58432 -0.56334 -0.56115 -0.53868 -0.52889 -0.51247 -0.50208 -0.47933 -0.45239 -0.43196 -0.42712 -0.42337 -0.42037 -0.40911 -0.39565 -0.39494 -0.39057 -0.38285 -0.37549 -0.37166 -0.36868 -0.36005 -0.35975 -0.35520 -0.34193 -0.33823 -0.33333 -0.32298 -0.32036 -0.31674 -0.31488 -0.31201 -0.30838 -0.29805 -0.28928 -0.28709 -0.27870 -0.25346 -0.23508 -0.23029 -0.21608 -0.18697 -0.16353 -0.15472 -0.05075 -0.04707 -0.02613 -0.01242 0.01832 0.02838 0.07031 0.08645 0.08756 0.09691 0.10110 0.10572 0.10965 0.11316 0.12100 0.12318 0.12855 0.13022 0.13437 0.14009 0.14215 0.14400 0.14536 0.15089 0.15760 0.15852 0.16603 0.16623 0.17273 0.17724 0.18019 0.18484 0.18866 0.19632 0.19830 0.20691 0.21115 0.22249 0.22774 0.23086 0.23459 0.24024 0.24478 0.25194 0.25537 0.25789 0.26595 0.27056 0.27374 0.27927 0.28558 0.29053 0.29700 0.30652 0.30952 0.31839 0.32609 0.33135 0.33653 0.34304 0.34944 0.35533 0.36050 0.36457 0.36751 0.37164 0.37403 0.37685 0.38153 0.38370 0.38947 0.39662 0.40010 0.40995 0.41293 0.41802 0.42354 0.42675 0.43166 0.44082 0.44299 0.44707 0.46621 0.47036 0.47233 0.47682 0.48447 0.49757 0.50331 0.51861 0.53354 0.53987 0.54882 0.56174 0.57379 0.59075 0.59934 0.60456 0.61306 0.62869 0.63211 0.64745 0.65852 0.66636 0.67651 0.67800 0.68684 0.70645 0.72941 0.74355 0.76217 0.77289 0.81883 0.83764 0.83796 0.88478 0.89017 0.89702 0.90697 0.92006 0.93056 0.93669 0.94630 0.95096 0.96974 0.97262 0.97928 1.00385 1.02126 1.02218 1.03116 1.04507 1.05855 1.06768 1.08074 1.08337 1.09086 1.10968 1.11571 1.13242 1.14594 1.14867 1.15372 1.17863 1.19534 1.20313 1.21104 1.23421 1.24069 1.27104 1.28050 1.32668 1.34874 1.35691 1.39276 1.45962 1.48852 1.51729 1.52466 1.62728 5.15468 5.20368 5.22320 7.48975 22.29817 22.36003 22.50902 22.53970 22.55678 22.56397 22.56817 22.57595 22.58052 22.59879 22.63312 22.64920 22.66167 22.68138 22.69417 22.70576 22.78017 22.78695 31.52492 31.60994 191.74280 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.174989 -0.264864 -0.092404 -0.420302 -0.434603 -0.346515 0.449463 0.388749 -0.398148 -0.343397 -0.625374 -0.605553 -0.377361 -0.382948 -0.237490 -0.236756 -0.227894 -0.236819 -0.243833 -0.273645 -0.839749 0.289207 0.204371 0.224317 0.229493 0.191154 0.203702 0.270024 0.222263 0.187056 0.239484 0.222213 0.223331 0.185688 0.253097 0.234508 0.255494 0.230969 0.220435 0.218526 0.231485 0.225418 0.299399 0.262145 0.250678 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 S N N C C C C C C C C C C C C C C C C C C 0.174989 -0.264864 -0.092404 0.073276 0.019206 0.048341 0.449463 0.388749 -0.398148 -0.073373 0.023429 0.025678 -0.124264 -0.148440 0.018003 -0.005787 -0.007459 -0.018293 -0.012348 -0.048227 -0.027526 0.00000 3.63505325e-01 -1.08759301e-01 -4.61401259e-01 2.36550075e+02 3.31625797e+01 2.55736904e+02 8.92095832e+00 -1.74007074e+01 1.94740918e+02 -9.3954 -3.5541 -0.0010 -0.0008 0.0015 5.9874 16.7158 25.6402 39.3944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4378 25.1331 39.0988 47.9990 50.4615 61.4696 68.1123 91.2537 102.9925 110.0535 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