Gaussian 09 GINC-KIMIK2023 CBGUSER 000086249 EM64L-G09RevD.01 13-Jun-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 275.62899999999985 0 1 AuxInfo=1/0/N:18,19,16,17,7,8,10,11,13,9,20,14,12,15,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,17.2/rA:39ClONNN2NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s4s8;s2s9;s5s12;s4;s2s5s6;s14;s14;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8439.inp" -scrdir="/scratch/" chk=000086249.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 000086249 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 35 16 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 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 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 3 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 12 15 7 8 9 10 11 14 13 15 15 38 39 10 21 22 11 23 24 12 25 26 27 28 29 30 13 31 32 33 16 17 18 34 19 35 20 36 20 37 1.7209 1.423 1.3649 1.4683 1.468 1.4625 1.4682 1.4661 1.3993 1.4679 1.2969 1.3621 1.0142 1.0141 1.5304 1.0983 1.0933 1.5307 1.0968 1.0984 1.522 1.0983 1.0988 1.0978 1.0963 1.0972 1.0976 1.5156 1.0931 1.0965 1.0936 1.4091 1.4094 1.3948 1.0878 1.3948 1.0871 1.395 1.087 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 8 10 10 11 13 15 15 38 3 3 3 10 10 21 3 3 3 11 11 23 3 3 3 12 12 25 4 4 4 7 7 27 4 4 4 8 8 29 2 2 2 9 9 13 5 5 5 12 12 32 4 4 16 2 2 5 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 8 9 9 11 14 14 15 38 39 39 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 13 31 13 31 31 12 32 33 32 33 33 16 17 17 5 6 6 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 105.1707 109.8737 110.53 110.5417 115.6346 118.0309 119.732 104.16 121.3222 121.3329 117.3448 111.0202 110.8911 112.2721 109.7189 104.964 107.7585 111.0725 110.0411 110.6656 108.1756 109.4795 107.2991 111.1785 109.8152 111.6033 109.2905 109.1604 105.6246 110.5353 109.1463 111.6003 110.1815 108.1735 107.1437 110.5473 110.6821 109.8489 108.0791 109.6233 108.0028 109.2407 103.5326 106.2887 113.1815 112.5348 111.4123 105.0279 108.5233 110.8739 110.5499 114.3221 107.4431 121.0105 120.9873 118.0023 118.0248 113.7624 128.2119 121.0001 120.3009 118.6947 121.0 121.0779 117.9176 120.0051 119.2063 120.7884 120.002 119.2122 120.7856 120.0049 120.0044 119.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 15 12 12 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 15 15 15 13 13 38 38 39 39 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 2 2 2 9 9 9 31 31 31 4 4 17 17 4 4 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 37 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 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 13 31 5 6 10 21 22 10 21 22 11 23 24 11 23 24 12 25 26 12 25 26 7 27 28 7 27 28 8 29 30 8 29 30 16 17 16 17 12 32 33 2 6 2 5 2 5 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 2 13 31 2 13 31 2 13 31 5 32 33 5 32 33 5 32 33 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 1 19 1 19 1 18 1 18 -103.0412 17.8124 135.2985 -9.897 169.7758 60.0495 -62.1971 177.1982 -177.6893 60.0641 -60.5406 -60.0258 -179.7871 61.796 177.7199 57.9586 -60.4583 58.5901 179.667 -63.5509 -179.5412 -58.4643 58.3178 49.6395 -71.6946 170.0723 -158.8779 79.7879 -38.4452 -49.5928 -169.3115 71.5124 159.44 39.7213 -79.4548 60.002 -119.9508 -149.7132 30.334 14.5114 -103.7348 138.4832 -3.4662 176.915 0.1261 179.7585 -179.7846 -0.1522 -53.8219 66.8972 -176.2821 69.1033 -170.1777 -53.357 -175.3544 -54.6353 62.1853 53.7853 175.0589 -67.4537 174.6521 -64.0743 53.4131 -68.7256 52.548 170.0354 175.8022 61.0261 -66.3936 54.4179 -60.3582 172.2221 -60.6506 -175.4268 57.1535 -20.0398 96.8282 -141.7893 98.1102 -145.0218 -23.6394 -133.8844 -17.0163 104.3661 -179.9535 0.8117 0.0007 -179.2341 179.9596 0.7517 0.0054 -179.2025 -0.0074 -179.8388 179.2395 -0.5919 -0.005 -179.8229 179.2273 -0.5905 179.9736 0.0078 -0.1977 179.8365 -179.9675 -0.0017 -0.1526 179.8132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 10835 LenP2D= 34590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.92D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00302 0.00580 0.00676 0.00925 0.01137 0.01363 0.01441 0.01921 0.01939 0.02013 0.02051 0.02092 0.02132 0.02138 0.02156 0.02157 0.02158 0.02181 0.02193 0.02244 0.02597 0.02839 0.03808 0.04364 0.04592 0.04649 0.04933 0.04986 0.05479 0.05585 0.05726 0.05774 0.06139 0.06163 0.06182 0.07977 0.08131 0.09000 0.09103 0.09124 0.09145 0.09178 0.09213 0.09971 0.10879 0.11308 0.12698 0.12843 0.14716 0.15279 0.15770 0.15934 0.15999 0.16017 0.16066 0.16171 0.16869 0.17803 0.18862 0.21424 0.21998 0.22229 0.22393 0.22817 0.23970 0.24761 0.25015 0.26265 0.28076 0.28798 0.29468 0.29755 0.30793 0.32146 0.33768 0.33828 0.33854 0.33881 0.33923 0.33960 0.33982 0.34044 0.34100 0.34198 0.34322 0.34375 0.34525 0.34572 0.34852 0.34992 0.35142 0.35169 0.35230 0.35600 0.36180 0.37882 0.39308 0.41049 0.41627 0.42297 0.45185 0.45288 0.45327 0.45848 0.46440 0.46982 0.47451 0.48617 0.53381 0.64255 RFO step: Lambda=-1.30527004D-07. 1 2 3 0.00163661 0.00000182 0.00000000 0.00000113 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.45513 2.84288 2.70397 2.80245 2.80032 2.80018 2.80057 2.79030 2.67661 2.83049 2.47181 2.59451 1.91750 1.91774 2.90446 2.11604 2.08782 2.90941 2.08859 2.11573 2.91325 2.09097 2.10970 2.10491 2.07994 2.08558 2.10650 2.95716 2.08321 2.09053 2.08584 2.70248 2.70089 2.66038 2.06695 2.66710 2.06556 2.66171 2.06770 2.65525 2.06777 1.81594 1.90881 1.97602 1.97731 1.96992 2.09146 2.08635 1.85264 2.09595 2.07626 2.11094 1.92432 1.93865 1.91229 1.90721 1.89716 1.88330 1.93731 1.90082 1.94545 1.89678 1.89622 1.88599 1.94225 1.89531 1.96288 1.88261 1.90567 1.87208 1.94125 1.92136 1.92166 1.89642 1.90009 1.88182 1.93687 1.90474 1.94241 1.88281 1.90471 1.89077 1.87980 1.80629 1.85464 1.98130 1.95154 1.97681 1.84448 1.91502 1.93897 1.95356 1.92867 1.88382 2.10993 2.12504 2.04768 2.06471 1.97908 2.23934 2.12037 2.10355 2.05882 2.11830 2.10675 2.05784 2.08512 2.09653 2.10145 2.08598 2.09548 2.10160 2.08562 2.08873 2.10883 -1.87187 0.23109 2.31753 -0.12704 3.02501 1.04481 -1.07203 3.13210 -3.01550 1.15084 -0.92821 -1.04099 -3.12856 1.07540 3.02004 0.93247 -1.14676 1.41275 -2.80080 -0.73174 -2.68396 -0.61432 1.45474 0.92085 -1.18215 3.02864 -2.75889 1.42130 -0.65110 -0.90731 -2.97987 1.21752 2.77069 0.69813 -1.38766 0.66855 -2.50903 -3.04683 0.05877 0.19750 -1.91167 2.28987 -0.04894 3.08042 -0.07900 3.07433 3.07230 -0.05756 -0.98425 1.13338 -3.10469 1.15121 -3.01434 -0.96922 -3.08069 -0.96305 1.08207 0.96830 3.05404 -1.17842 3.05829 -1.13916 0.91157 -1.17675 0.90898 2.95970 -3.05667 1.23759 -1.02534 1.14927 -0.83966 -3.10258 -0.87967 -2.86860 1.15166 -0.26463 1.81927 -2.36376 1.76791 -2.43138 -0.33122 -2.26517 -0.18127 1.91889 3.10235 -0.00673 -0.00480 -3.11388 -3.09308 0.07490 0.01374 -3.10146 -0.00499 -3.13220 3.10489 -0.02231 -0.01279 -3.13781 3.10313 -0.02189 -3.13847 0.00625 -0.01131 3.13341 -3.13595 0.00252 -0.01099 3.12747 0.00004 0.00006 0.00002 -0.00001 -0.00004 -0.00007 0.00008 0.00002 0.00000 -0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00008 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00007 -0.00007 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 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-0.00022 -0.00017 -0.00021 0.00015 0.00020 0.00016 0.00071 0.00060 0.00024 0.00013 0.00127 0.00122 0.00145 -0.00043 -0.00028 -0.00032 -0.00047 -0.00056 -0.00070 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00015 0.00012 0.00014 0.00014 0.00011 0.00013 0.00016 0.00013 0.00015 -0.00026 -0.00012 -0.00026 -0.00025 -0.00011 -0.00025 -0.00013 0.00000 -0.00013 -0.00160 -0.00174 -0.00153 -0.00169 -0.00182 -0.00161 -0.00170 -0.00184 -0.00163 0.00001 -0.00012 0.00012 -0.00001 0.00004 -0.00019 -0.00007 -0.00029 -0.00008 -0.00006 0.00005 0.00007 -0.00002 -0.00003 0.00020 0.00019 0.00005 -0.00002 0.00003 -0.00004 0.00000 0.00007 0.00000 0.00007 0.00041 0.00020 0.00009 -0.00007 -0.00007 -0.00018 0.00014 0.00004 0.00012 0.00013 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00008 -0.00003 0.00001 -0.00002 -0.00007 0.00017 -0.00003 -0.00008 -0.00001 -0.00006 0.00000 -0.00005 -0.00036 -0.00007 -0.00001 -0.00007 0.00002 -0.00009 0.00000 -0.00003 0.00006 -0.00001 -0.00003 -0.00004 -0.00010 -0.00003 -0.00028 0.00008 0.00016 0.00023 -0.00019 0.00001 -0.00023 -0.00012 -0.00005 -0.00002 0.00007 -0.00009 0.00004 0.00006 -0.00004 0.00001 0.00002 -0.00005 0.00000 0.00002 0.00001 -0.00002 0.00005 0.00011 0.00002 0.00008 -0.00017 -0.00005 -0.00001 -0.00007 -0.00003 0.00009 -0.00010 0.00009 0.00001 -0.00007 0.00001 -0.00005 0.00000 0.00007 0.00005 -0.00010 -0.00009 -0.00014 -0.00018 0.00010 0.00036 -0.00017 -0.00021 0.00001 0.00014 0.00005 0.00017 0.00009 -0.00016 0.00007 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00013 0.00012 0.00002 -0.00012 0.00008 0.00005 -0.00012 -0.00008 0.00021 0.00214 0.00185 0.00215 -0.00094 -0.00102 0.00002 0.00010 0.00001 0.00051 0.00060 0.00051 -0.00003 -0.00001 -0.00007 -0.00048 -0.00046 -0.00053 0.00050 0.00037 0.00042 0.00093 0.00080 0.00085 0.00039 0.00058 0.00052 -0.00042 -0.00023 -0.00029 -0.00037 -0.00033 -0.00037 0.00035 0.00040 0.00035 0.00067 0.00039 -0.00018 -0.00045 0.00166 0.00170 0.00162 -0.00047 -0.00037 -0.00043 -0.00052 -0.00073 -0.00083 -0.00019 -0.00033 -0.00032 -0.00022 -0.00036 -0.00035 -0.00021 -0.00035 -0.00034 0.00019 0.00015 0.00025 0.00016 0.00013 0.00022 0.00022 0.00018 0.00028 -0.00044 -0.00017 -0.00061 -0.00042 -0.00016 -0.00059 -0.00029 -0.00002 -0.00046 -0.00216 -0.00244 -0.00210 -0.00242 -0.00270 -0.00236 -0.00211 -0.00239 -0.00205 -0.00010 -0.00003 0.00017 0.00024 0.00010 0.00007 -0.00016 -0.00019 -0.00007 -0.00007 -0.00013 -0.00014 0.00005 -0.00004 0.00008 -0.00001 0.00000 -0.00005 0.00000 -0.00005 0.00001 0.00006 0.00010 0.00015 3.45553 2.84308 2.70406 2.80237 2.80025 2.80000 2.80071 2.79034 2.67673 2.83061 2.47177 2.59451 1.91749 1.91774 2.90447 2.11595 2.08780 2.90942 2.08857 2.11565 2.91342 2.09094 2.10963 2.10491 2.07988 2.08558 2.10646 2.95680 2.08314 2.09052 2.08576 2.70250 2.70080 2.66038 2.06692 2.66716 2.06556 2.66167 2.06766 2.65515 2.06774 1.81566 1.90889 1.97618 1.97754 1.96972 2.09148 2.08612 1.85252 2.09590 2.07623 2.11102 1.92423 1.93869 1.91234 1.90717 1.89717 1.88333 1.93725 1.90082 1.94546 1.89679 1.89621 1.88604 1.94236 1.89532 1.96297 1.88244 1.90562 1.87207 1.94118 1.92134 1.92175 1.89632 1.90018 1.88184 1.93680 1.90474 1.94237 1.88280 1.90478 1.89082 1.87970 1.80621 1.85450 1.98112 1.95165 1.97717 1.84431 1.91481 1.93898 1.95370 1.92872 1.88399 2.11002 2.12488 2.04775 2.06469 1.97908 2.23936 2.12036 2.10354 2.05885 2.11829 2.10675 2.05786 2.08499 2.09665 2.10146 2.08586 2.09556 2.10165 2.08550 2.08864 2.10904 -1.86973 0.23294 2.31967 -0.12798 3.02399 1.04483 -1.07193 3.13211 -3.01498 1.15144 -0.92770 -1.04102 -3.12857 1.07532 3.01956 0.93201 -1.14729 1.41325 -2.80043 -0.73132 -2.68303 -0.61352 1.45559 0.92124 -1.18157 3.02916 -2.75931 1.42107 -0.65139 -0.90768 -2.98020 1.21715 2.77105 0.69853 -1.38731 0.66922 -2.50864 -3.04701 0.05832 0.19915 -1.90996 2.29149 -0.04941 3.08005 -0.07943 3.07381 3.07156 -0.05839 -0.98444 1.13305 -3.10500 1.15099 -3.01470 -0.96957 -3.08089 -0.96340 1.08173 0.96850 3.05419 -1.17817 3.05845 -1.13903 0.91179 -1.17654 0.90916 2.95998 -3.05710 1.23741 -1.02595 1.14885 -0.83981 -3.10317 -0.87995 -2.86862 1.15120 -0.26679 1.81682 -2.36586 1.76549 -2.43408 -0.33358 -2.26728 -0.18366 1.91684 3.10225 -0.00676 -0.00463 -3.11364 -3.09298 0.07497 0.01358 -3.10165 -0.00506 -3.13227 3.10476 -0.02245 -0.01274 -3.13785 3.10321 -0.02190 -3.13847 0.00619 -0.01130 3.13336 -3.13594 0.00258 -0.01089 3.12763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.009673 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.768800e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 12 15 7 8 9 10 11 14 13 15 15 38 39 10 21 22 11 23 24 12 25 26 27 28 29 30 13 31 32 33 16 17 18 34 19 35 20 36 20 37 1.8284 1.5044 1.4309 1.483 1.4819 1.4818 1.482 1.4766 1.4164 1.4978 1.308 1.373 1.0147 1.0148 1.537 1.1198 1.1048 1.5396 1.1052 1.1196 1.5416 1.1065 1.1164 1.1139 1.1007 1.1036 1.1147 1.5649 1.1024 1.1063 1.1038 1.4301 1.4293 1.4078 1.0938 1.4114 1.093 1.4085 1.0942 1.4051 1.0942 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 7 7 8 10 10 11 13 15 15 38 3 3 3 10 10 21 3 3 3 11 11 23 3 3 3 12 12 25 4 4 4 7 7 27 4 4 4 8 8 29 2 2 2 9 9 13 5 5 5 12 12 32 4 4 16 2 2 5 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 8 9 9 11 14 14 15 38 39 39 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 13 31 13 31 31 12 32 33 32 33 33 16 17 17 5 6 6 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 104.0455 109.3666 113.2177 113.2915 112.8679 119.8321 119.539 106.1482 120.0889 118.9607 120.9481 110.2551 111.0766 109.5661 109.2752 108.6992 107.9054 110.9995 108.9091 111.4659 108.6773 108.6456 108.0591 111.2827 108.593 112.4648 107.8654 109.1868 107.2625 111.2253 110.086 110.1028 108.6569 108.8669 107.8206 110.9745 109.1333 111.2921 107.8769 109.1321 108.3331 107.7047 103.4929 106.263 113.5201 111.8152 113.263 105.6807 109.7226 111.095 111.9306 110.5045 107.935 120.8901 121.756 117.3234 118.2994 113.3928 128.3046 121.4882 120.5247 117.9619 121.3699 120.7079 117.9057 119.4684 120.1223 120.4041 119.5179 120.0624 120.4128 119.4975 119.6753 120.827 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 12 12 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 15 15 15 13 13 38 38 39 39 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 2 2 2 9 9 9 31 31 31 4 4 17 17 4 4 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 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 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 13 31 5 6 10 21 22 10 21 22 11 23 24 11 23 24 12 25 26 12 25 26 7 27 28 7 27 28 8 29 30 8 29 30 16 17 16 17 12 32 33 2 6 2 5 2 5 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 2 13 31 2 13 31 2 13 31 5 32 33 5 32 33 5 32 33 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 1 19 1 19 1 18 1 -107.2502 13.2407 132.7846 -7.279 173.3203 59.8632 -61.423 179.4559 -172.7754 65.9385 -53.1826 -59.6445 -179.2535 61.6156 173.0356 53.4266 -65.7043 80.9446 -160.474 -41.9256 -153.7794 -35.1979 83.3505 52.7605 -67.7319 173.5282 -158.0729 81.4346 -37.3052 -51.9848 -170.734 69.7589 158.7491 39.9999 -79.5072 38.3052 -143.7571 -174.5703 3.3675 11.3157 -109.5304 131.1998 -2.804 176.495 -4.5264 176.1461 176.0296 -3.2979 -56.3936 64.9381 -177.8854 65.9594 -172.709 -55.5324 -176.5103 -55.1786 61.998 55.4797 174.9836 -67.5186 175.2272 -65.2689 52.2288 -67.4231 52.0808 169.5786 -175.1341 70.9085 -58.7475 65.8486 -48.1088 -177.7647 -50.4012 -164.3585 65.9855 -15.1621 104.2362 -135.4336 101.294 -139.3076 -18.9774 -129.7845 -10.3861 109.9441 177.7514 -0.3859 -0.2749 -178.4122 -177.2206 4.2914 0.7875 -177.7006 -0.2862 -179.4617 177.8972 -1.2783 -0.733 -179.7831 177.796 -1.2541 -179.821 0.3579 -0.6479 179.531 -179.6765 0.1443 -0.6297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.62899999999985 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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 0.74380 1.22406 0.97418 1.01012 1.08533 0.92210 1.78352 1.80334 1.80235 0.22825 0.22705 0.22758 0.68597 0.93361 0.91604 0.53268 0.95646 0.96210 1.13226 0.85940 0.94389 0.88089 1.01328 1.23419 1.22539 0.18217 0.38787 0.39852 1.15938 0.83084 0.83280 0.75254 0.90654 0.95567 1.16281 0.06266 0.07217 0.32623 1.15907 0.83115 0.80446 0.73715 0.93282 0.98010 1.19317 0.06570 0.10357 0.38609 1.15973 0.83042 0.87916 0.73441 0.91506 1.00990 1.01086 0.06910 0.28263 0.19844 1.15898 0.83147 0.81627 0.70459 0.99064 1.14564 1.04346 0.22583 0.43080 0.26574 1.17425 0.81414 0.73158 0.61357 0.88956 0.83447 0.94127 0.07328 0.10179 0.18578 1.17427 0.81411 0.73183 0.62794 0.86925 0.90304 0.88572 0.06089 0.14761 0.15849 1.17427 0.81410 0.73518 0.60534 0.82045 0.93707 0.90719 0.04494 0.18588 0.16421 1.17428 0.81411 0.73152 0.64387 0.86593 0.88567 0.90140 0.08891 0.15244 0.17153 1.17427 0.81417 0.73169 0.63359 0.88965 0.82525 0.94236 0.10698 0.11225 0.18459 1.17435 0.81392 0.74840 0.53948 0.74408 0.96435 0.88569 -0.00728 0.19965 0.04376 1.17425 0.81415 0.73676 0.62983 0.86043 0.91960 0.89904 0.13815 0.22380 0.12831 1.17435 0.81403 0.76558 0.29544 0.84673 0.93175 0.81474 -0.12376 -0.11456 0.12270 1.17442 0.81424 0.79528 0.15916 0.85232 0.81374 0.87387 0.03254 0.19045 0.14716 1.17433 0.81405 0.75179 0.51836 0.91912 0.91660 0.80179 0.09092 0.16746 0.23327 1.17432 0.81407 0.75048 0.52224 0.92385 0.92365 0.79685 0.01461 0.18530 0.23370 1.17435 0.81406 0.75258 0.50307 0.92534 0.91119 0.79621 0.01489 0.10594 0.19769 1.17435 0.81403 0.75111 0.51670 0.92691 0.90673 0.79913 0.03517 0.06997 0.21398 1.17433 0.81402 0.74983 0.61544 0.79168 0.94861 0.87320 -0.06257 0.06326 0.21958 0.51804 0.27887 0.52317 0.26593 0.51848 0.26197 0.51827 0.28633 0.51705 0.24467 0.51929 0.27004 0.51808 0.25910 0.51845 0.26255 0.51649 0.25597 0.51921 0.27504 0.52594 0.22564 0.52060 0.26334 0.51382 0.22321 0.51856 0.24022 0.52031 0.23587 0.51663 0.23347 0.51676 0.23433 0.49018 0.18034 0.48887 0.17607 -3.1779 -0.4630 -2.3323 3.9691 -135.7109 -117.7147 -129.8640 1.1588 12.4081 -2.0405 -7.9477 10.0485 -2.1008 1.1588 12.4081 -2.0405 -497.2275 2.1923 -14.4843 -18.4158 23.1015 -87.7066 -37.3798 -1.2602 -3.5843 26.8564 -13373.7106 -642.6041 -524.4006 -181.0346 405.9838 27.9572 10.8499 -17.2227 -5.1836 -2418.0035 -2585.5907 -195.5990 14.0745 -24.6419 40.7891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.62899999999985 AuxInfo=1/0/N:18,19,16,17,7,8,10,11,13,9,20,14,12,15,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,17.2/rA:39ClONNN2NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s4s8;s2s9;s5s12;s4;s2s5s6;s14;s14;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.699751 0.000000 8.987371 3.786798 0.000000 6.091737 6.637162 2.899774 0.000000 13.001259 2.352222 4.323995 7.071949 0.000000 14.718003 2.343582 5.739197 8.637794 2.412930 0.000000 8.348308 4.446565 1.482990 2.491566 5.405508 6.658561 0.000000 8.339018 4.910340 1.481866 2.485571 5.224507 6.600346 2.419232 0.000000 10.413264 2.459752 1.481793 4.324698 3.399690 4.384144 2.475395 2.475506 0.000000 6.961658 5.837310 2.477852 1.481999 6.452040 7.991470 1.536973 2.879576 3.819130 0.000000 6.944362 6.214488 2.490271 1.476564 6.312210 7.952685 2.892809 1.539593 3.829341 2.465222 0.000000 11.323375 1.504388 2.496125 5.295870 2.441162 3.584897 3.193826 3.785080 1.541626 4.459158 4.919773 0.000000 11.650550 2.410506 3.159219 5.777164 1.497828 3.599849 4.126918 4.246908 2.598241 5.054021 5.169244 1.564860 0.000000 4.676081 8.040871 4.312054 1.416401 8.419533 10.047225 3.788502 3.783947 5.740845 2.508178 2.499725 6.681439 7.097389 0.000000 13.454065 1.430879 4.514256 7.398130 1.308027 1.372953 5.452216 5.476493 3.267614 6.715454 6.747273 2.314181 2.245934 8.796409 0.000000 4.116293 8.758586 5.214748 2.476123 9.370820 10.902603 4.325886 4.919177 6.583194 3.003716 3.818577 7.428258 7.991980 1.430089 9.655649 0.000000 4.119231 8.969723 5.186557 2.485929 9.070565 10.813796 4.972493 4.375647 6.612098 3.754188 2.898350 7.602708 7.817674 1.429252 9.570593 2.442196 0.000000 2.804094 10.163671 6.589027 3.768542 10.717071 12.296050 5.733268 6.191543 7.972842 4.383148 4.972729 8.822406 9.330744 2.475941 11.042193 1.407814 2.822324 0.000000 2.803754 10.349984 6.569715 3.777111 10.459971 12.220808 6.239292 5.769772 7.999348 4.932596 4.307423 8.974125 9.186947 2.476867 10.971793 2.821194 1.411368 2.446749 0.000000 1.828375 10.876473 7.159153 4.263474 11.200187 12.891162 6.546280 6.537389 8.585890 5.174102 5.157495 9.504428 9.856299 2.847708 11.631027 2.432454 2.433185 1.408515 1.405096 0.000000 8.389539 4.765843 2.155799 2.793731 6.054685 6.979925 1.119759 2.701707 2.808203 2.179998 3.305349 3.763246 4.922309 3.978412 5.900897 4.361750 5.209127 5.740257 6.409975 6.622227 0.000000 9.049139 4.061455 2.125398 3.432714 5.176767 6.360256 1.104827 3.383046 2.679328 2.161422 3.892249 2.853752 3.871887 4.629286 5.154739 4.982518 5.863813 6.365139 7.081229 7.283451 1.798669 0.000000 9.039193 4.897204 2.116365 3.426473 4.829750 6.244182 3.378389 1.105236 2.671146 3.873966 2.163731 3.907522 4.079910 4.625751 5.189185 5.868304 4.968195 7.078861 6.352835 7.274034 3.712662 4.219601 0.000000 8.380253 5.218785 2.159559 2.790893 5.889775 6.924466 2.708773 1.119595 2.812305 3.303447 2.173944 4.296586 5.029112 3.975511 5.926349 4.971963 4.622176 6.214730 5.937484 6.613721 2.506853 3.721471 1.800620 0.000000 10.838110 2.719720 2.113192 4.813468 3.152693 4.097505 3.391784 2.545294 1.106492 4.584430 3.997558 2.155818 2.725399 6.204138 3.104305 7.200278 6.884657 8.551644 8.289371 9.020862 3.673299 3.741182 2.276019 2.882447 0.000000 10.640495 2.614837 2.169408 4.655762 4.163769 4.600622 2.654190 2.968748 1.116407 4.143493 4.361684 2.180422 3.535603 6.035814 3.702320 6.730466 7.010046 8.119350 8.354428 8.831380 2.542299 2.825003 3.322118 2.884429 1.789927 0.000000 7.203857 5.891730 2.756404 2.137960 6.176705 7.956470 2.167563 3.329284 4.085570 1.113872 2.795033 4.422420 4.709334 2.970134 6.618847 3.524116 4.002946 4.782709 5.152317 5.463299 3.092699 2.449270 4.136504 4.024521 4.812814 4.635956 0.000000 6.656493 6.480926 3.421531 2.128158 7.312576 8.729344 2.160512 3.857980 4.623789 1.100658 3.411558 5.176654 5.903344 2.671411 7.481776 2.593068 4.061376 3.924763 5.022515 4.957332 2.464748 2.491171 4.902213 4.083703 5.485265 4.763797 1.789569 0.000000 6.635373 7.041773 3.423093 2.113413 7.100573 8.656840 3.850436 2.152105 4.619381 3.404508 1.103640 5.838597 6.074660 2.659238 7.522254 4.027588 2.612045 4.986450 3.930396 4.936021 4.050711 4.902579 2.502514 2.420797 4.614011 5.058243 3.812666 4.218997 0.000000 7.173675 6.325871 2.800497 2.148998 6.043768 7.938963 3.381109 2.176671 4.124123 2.828453 1.114714 4.956066 4.873331 2.964073 6.680601 4.300648 3.124681 5.371104 4.487843 5.436904 4.058851 4.202182 2.440718 3.090743 4.229161 4.874394 2.703489 3.835366 1.798480 0.000000 11.112186 2.099358 2.771893 5.244595 3.280066 4.311406 2.940586 4.222465 2.203397 4.154847 5.170122 1.102387 2.242029 6.565956 3.116020 7.125857 7.623383 8.512379 8.938218 9.319550 3.544339 2.247600 4.582452 4.700992 3.091606 2.579704 4.087956 4.688321 6.171984 5.229473 0.000000 11.795117 3.058735 3.787185 6.133828 2.141414 4.198464 4.492747 4.982128 3.460620 5.242807 5.690811 2.228386 1.106259 7.372201 2.921099 8.168350 8.124837 9.472459 9.441230 10.038230 5.396186 4.040129 4.929419 5.826172 3.768569 4.346174 4.711901 5.998961 6.670023 5.277637 2.420503 0.000000 10.938725 3.265775 2.787937 5.172290 2.156822 4.378917 3.962877 3.604750 2.625078 4.673516 4.384793 2.208429 1.103776 6.445586 3.073462 7.469489 7.016703 8.763853 8.385957 9.159669 4.821160 3.970664 3.308794 4.522771 2.558122 3.714756 4.285147 5.640169 5.235585 3.968013 2.916511 1.787220 0.000000 4.953751 8.354591 5.065122 2.726545 9.191244 10.587601 3.929223 5.025767 6.328075 2.757815 4.192924 7.083581 7.801425 2.197835 9.364893 1.093785 3.445349 2.149959 3.914207 3.411126 3.866190 4.429777 6.065797 5.013556 7.074772 6.359533 3.397947 2.000034 4.582965 4.741629 6.655109 7.939061 7.421605 0.000000 4.955325 8.747376 5.015654 2.746819 8.626100 10.424524 5.120532 4.042502 6.388587 4.076453 2.561522 7.403528 7.465399 2.198425 9.204864 3.445804 1.093049 3.914480 2.151913 3.409967 5.441926 6.056092 4.411820 4.403431 6.498186 6.893244 4.218472 4.628610 2.076194 2.602470 7.570525 7.837824 6.568739 4.372124 0.000000 2.934927 10.791683 7.356101 4.647626 11.480727 12.991506 6.350005 7.075038 8.692046 5.049393 5.945152 9.482089 10.071943 3.464413 11.747375 2.173766 3.916489 1.094179 3.437798 2.177406 6.283832 6.869930 8.015595 7.041426 9.348437 8.758503 5.462989 4.390966 6.011293 6.367662 9.073909 10.161542 9.581917 2.469954 5.008608 0.000000 2.935957 11.099546 7.324003 4.659339 11.047356 12.862932 7.145250 6.412527 8.734710 5.877065 4.938210 9.728366 9.829127 3.465029 11.626849 3.915375 2.176356 3.438408 1.094217 2.174450 7.345149 8.014730 6.852731 6.607928 8.919653 9.143916 6.022934 6.055858 4.410651 5.005011 9.769662 10.102420 8.956100 5.008384 2.471236 4.341847 0.000000 15.022934 2.489587 6.051667 8.933043 3.297256 1.014697 6.841690 6.914636 4.613042 8.264180 8.334855 3.931345 4.294353 10.349109 2.076411 11.130749 11.187787 12.533874 12.587602 13.195309 7.015644 6.520787 6.645665 7.091491 4.409528 4.582744 8.341891 8.925244 9.020351 8.442887 4.551678 4.903890 5.101651 10.746933 10.857888 13.182389 13.272107 0.000000 15.391938 3.279699 6.468131 9.345365 2.679258 1.014823 7.481502 7.253306 5.179151 8.749869 8.563121 4.377261 4.082389 10.741874 2.064987 11.660782 11.426549 13.040795 12.835272 13.571403 7.862642 7.209942 6.781115 7.639766 4.770641 5.497317 8.641623 9.537260 9.234032 8.459217 5.138453 4.611515 4.776239 11.399795 10.966263 13.772648 13.423143 1.765951 0.000000 1.5721447 0.0810493 0.0795453 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= 222 222 223 224 224 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 10715 LenP2D= 34036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1297.59775886510 -1297.65221421266 -0.054455347561 -1297.85131825875 -0.199104046085 -1297.14051641377 0.710801844974 -1297.84476574841 -0.704249334638 -1297.93219343925 -0.087427690835 -1297.93234379131 -0.000150352062 -1297.93241629727 -0.000072505960 -1297.93242562575 -0.000009328486 -1297.93253785038 -0.000112224626 -1297.93253800566 -0.000000155282 -1297.93253803909 -0.000000033428 -1297.93253831837 -0.000000279278 -1297.93253833328 -0.000000014907 -1297.93253833388 -0.000000000604 -1297.93253833396 -0.000000000080 -1297.93253833400 -0.000000000042 -1297.93253833 17 1.293941470362e+03 -6.253935631044e+03 2.057750027269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25029831e+00 -1.82148940e-01 -9.17612821e-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 17 8 7 7 7 7 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 0.048113500 -0.002481404 0.005335521 -0.016082101 -0.023551126 -0.041434674 -0.003070912 0.000877269 0.005306304 -0.003309739 -0.007741728 -0.015234847 -0.010544148 0.013515856 0.012180538 -0.018274654 0.003809782 -0.006604408 0.012184822 -0.001636850 0.012922151 0.004945807 0.005814282 0.007745356 -0.002812254 0.003121250 -0.000573508 -0.003283314 0.003295385 -0.009481052 -0.001583039 -0.004501497 0.003754795 0.032835479 -0.010870227 0.000760799 0.007161051 0.001970059 0.026946111 0.000215876 0.004280571 0.001833556 -0.029347415 0.021393619 0.010621473 -0.002494484 -0.007451443 -0.000255263 -0.000353462 0.007640027 -0.000004055 -0.000637332 -0.010051956 -0.002263975 0.003057227 0.008378544 0.001600699 -0.028701046 0.003171322 -0.002292149 0.002495011 -0.006244490 -0.011960164 -0.007995014 -0.000986918 0.002746118 -0.004764281 0.004493081 0.000902677 0.003274183 -0.005109867 -0.012369517 -0.002215116 0.005867849 0.003335852 0.000567368 -0.006884059 -0.012323396 -0.004744105 0.002073341 0.010598945 0.005645656 -0.002365680 -0.001700062 0.006059508 0.000222747 -0.002046579 -0.004819420 0.008908670 0.007872220 0.003827421 -0.004056757 -0.003072278 0.001409720 -0.005748364 0.007232502 0.005917935 0.002634831 -0.002281698 -0.003831449 -0.003014916 -0.002513553 -0.004293791 0.003453542 0.000875877 0.004197854 -0.003749683 -0.001414827 0.004304969 0.003265350 0.002130494 0.003766091 -0.001728791 -0.001782603 0.003177596 -0.000011620 0.004906620 0.048113500 0.010428972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1297.95902247935 -1297.95903712002 -0.000014640676 -1297.95903676323 0.000000356795 -1297.95903727387 -0.000000510646 -1297.95903732142 -0.000000047542 -1297.95903732814 -0.000000006726 -1297.95903732826 -0.000000000123 -1297.95903732822 0.000000000044 -1297.95903732826 -0.000000000043 -1297.95903733 9 1.292578839112e+03 -6.183245528394e+03 2.023252710322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.691721 -18.792016 -14.021850 -14.021014 -14.005811 -13.969618 -10.009867 -9.961619 -9.952421 -9.951749 -9.938879 -9.937487 -9.933908 -9.933491 -9.930789 -9.920848 -9.915045 -9.914597 -9.909648 -9.908535 -9.170739 -6.996429 -6.982714 -6.982584 -0.985486 -0.882629 -0.850471 -0.844703 -0.808203 -0.796242 -0.749182 -0.711646 -0.708476 -0.683711 -0.673185 -0.633473 -0.603480 -0.597504 -0.561729 -0.552432 -0.541814 -0.532719 -0.507520 -0.490578 -0.484885 -0.453874 -0.448089 -0.439414 -0.434466 -0.427685 -0.419301 -0.411266 -0.402636 -0.398796 -0.390137 -0.384783 -0.379758 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105.845128 561.916366 1.292578839112D+03 PT3370.300S 2017-06-13T18:13:05.000+02:00 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 Cl O N N N N 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 -0.018548 -0.257859 -0.061641 -0.193281 -0.089694 -0.613429 -0.359699 -0.373155 -0.388653 -0.429664 -0.414802 -0.106402 -0.524321 0.473008 0.146824 -0.387699 -0.339061 -0.195318 -0.208082 -0.187372 0.203093 0.210897 0.219550 0.195391 0.238284 0.210668 0.222824 0.218999 0.227547 0.205754 0.248420 0.216054 0.262974 0.241220 0.243818 0.249899 0.248914 0.329478 0.335063 0.00000 -13.96962 -10.00987 -9.96162 -9.95242 -9.95175 -9.93888 -9.93749 -9.93391 -9.93349 -9.93079 -9.92085 -9.91505 -9.91460 -9.90965 -9.90853 -9.17074 -6.99643 -6.98271 -6.98258 -0.98549 -0.88263 -0.85047 -0.84470 -0.80820 -0.79624 -0.74918 -0.71165 -0.70848 -0.68371 -0.67319 -0.63347 -0.60348 -0.59750 -0.56173 -0.55243 -0.54181 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69172 -18.79202 -14.02185 -14.02101 -14.00581 -13.96962 -10.00987 -9.96162 -9.95242 -9.95175 -9.93888 -9.93749 -9.93391 -9.93349 -9.93079 -9.92085 -9.91505 -9.91460 -9.90965 -9.90853 -9.17074 -6.99643 -6.98271 -6.98258 -0.98549 -0.88263 -0.85047 -0.84470 -0.80820 -0.79624 -0.74918 -0.71165 -0.70848 -0.68371 -0.67319 -0.63347 -0.60348 -0.59750 -0.56173 -0.55243 -0.54181 -0.53272 -0.50752 -0.49058 -0.48488 -0.45387 -0.44809 -0.43941 -0.43447 -0.42769 -0.41930 -0.41127 -0.40264 -0.39880 -0.39014 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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 H 1S 2S 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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 0.74383 1.22403 0.97446 1.01055 1.08552 0.92859 1.78199 1.80314 1.80253 0.22896 0.22739 0.22798 0.65866 0.92702 0.91352 0.57675 0.97668 0.98641 1.13244 0.85927 0.95259 0.90746 0.99119 1.19179 1.21668 0.22738 0.38947 0.43171 1.15939 0.83090 0.82910 0.75325 0.89509 0.90717 1.21062 0.06595 0.03624 0.40243 1.15916 0.83109 0.81169 0.74482 0.92658 0.93399 1.21341 0.07597 0.06361 0.41585 1.15979 0.83040 0.88139 0.74503 0.91031 1.02115 0.98090 0.08846 0.30052 0.19051 1.15900 0.83147 0.81619 0.71221 0.98114 1.13508 1.05600 0.22407 0.40910 0.29170 1.17432 0.81416 0.73165 0.62625 0.87409 0.83804 0.92486 0.06865 0.10746 0.18815 1.17433 0.81414 0.73099 0.63990 0.86882 0.85843 0.90580 0.08051 0.12176 0.18383 1.17434 0.81414 0.73539 0.62562 0.79667 0.94268 0.89592 0.02769 0.18095 0.16701 1.17430 0.81416 0.73144 0.64360 0.87127 0.84920 0.92053 0.07674 0.12141 0.18531 1.17429 0.81418 0.73045 0.64492 0.87925 0.82695 0.93787 0.08127 0.10933 0.19960 1.17453 0.81390 0.75026 0.56125 0.72108 0.94623 0.85339 0.01211 0.18003 0.04770 1.17435 0.81418 0.73690 0.65209 0.83372 0.89608 0.90164 0.12370 0.20822 0.15032 1.17441 0.81411 0.76669 0.30345 0.83364 0.93674 0.79761 -0.09805 -0.18367 0.17091 1.17455 0.81432 0.79700 0.18381 0.83506 0.79752 0.85872 0.02635 0.18827 0.13561 1.17433 0.81413 0.74789 0.52915 0.91008 0.91624 0.80325 0.08413 0.12941 0.25666 1.17432 0.81413 0.74673 0.53849 0.91285 0.91620 0.80359 0.02803 0.15711 0.26919 1.17439 0.81408 0.75302 0.52486 0.91829 0.92034 0.77586 0.02977 0.08704 0.22409 1.17438 0.81406 0.75188 0.53435 0.91745 0.92066 0.77689 0.03116 0.07119 0.22885 1.17446 0.81404 0.74522 0.64774 0.73913 0.94472 0.86025 -0.04397 -0.00643 0.24331 0.50917 0.29758 0.51690 0.27791 0.51529 0.26669 0.50967 0.29940 0.51359 0.26976 0.51120 0.27619 0.51037 0.27050 0.51745 0.27621 0.51500 0.26863 0.51040 0.27583 0.51988 0.25086 0.51486 0.26763 0.51210 0.24777 0.51706 0.26028 0.51771 0.24350 0.51243 0.23875 0.51247 0.23918 0.48838 0.17815 0.48757 0.17664 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 Cl O N N N N 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 -0.078020 -0.299978 -0.090153 -0.176158 -0.108453 -0.615954 -0.347627 -0.378500 -0.360418 -0.387972 -0.398127 -0.060472 -0.491197 0.484166 0.188803 -0.365276 -0.360633 -0.221726 -0.220878 -0.118450 0.193249 0.205193 0.218014 0.190927 0.216659 0.212604 0.219127 0.206335 0.216372 0.213770 0.229259 0.217504 0.240135 0.222655 0.238785 0.248824 0.248351 0.333472 0.335787 0.00000 -1.62346480e+00 -2.36130059e-01 -7.68751966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1264 -0.6002 -1.9540 4.6050 -144.7665 -117.5055 -130.3759 1.2223 11.6580 -1.8049 -13.8839 13.3772 0.5067 1.2223 11.6580 -1.8049 -573.4971 -7.0920 -4.5750 -8.9896 4.5901 -89.3420 -54.6299 -6.9023 -1.9917 24.5006 -14716.7582 -697.8705 -445.7101 -164.2746 508.6258 26.5914 -27.6381 6.1089 -41.0615 -2594.2970 -2723.7876 -207.1844 -31.0583 -2.5322 42.5889 0 -1297.9590373 3.689E-9 3.26E-5 -10.3223269,9.9455842,0.3767427,0.9087525,8.6674246,-1.3419059 C01 [X(C14H19Cl1N4O1)] -1.6234648 -0.2361301 -0.768752 @ 0.000040171 0.000009063 0.000001385 -0.000060407 -0.000064163 -0.000032648 -0.000039359 0.000020808 -0.000050256 0.000064906 0.000028964 -0.000059537 0.000018953 -0.000008767 -0.000059947 0.000051149 0.000006447 0.000024548 -0.000020605 0.000008972 -0.000005059 -0.000011379 -0.000047994 -0.000006610 0.000093701 0.000003398 0.000013492 -0.000045215 -0.000060783 0.000035438 -0.000028046 0.000043177 0.000044521 0.000018380 0.000030776 0.000137387 0.000017601 -0.000044132 -0.000114286 0.000021653 0.000007615 0.000025518 -0.000008535 0.000029454 0.000063008 -0.000006156 0.000014987 -0.000009098 -0.000068972 -0.000036754 -0.000015050 0.000037818 -0.000000871 0.000002311 0.000064929 0.000013179 0.000003592 -0.000085665 0.000019982 -0.000003093 0.000004348 0.000000479 0.000019987 0.000012743 -0.000004224 0.000005071 0.000000837 0.000003336 -0.000001331 -0.000001368 -0.000004435 0.000010167 -0.000008946 -0.000015711 -0.000005141 -0.000006050 0.000000323 0.000002587 0.000002238 0.000014393 -0.000001472 -0.000015072 0.000013742 0.000009229 -0.000001505 0.000005616 -0.000008706 0.000010836 -0.000010908 -0.000018898 -0.000000743 0.000010952 -0.000020776 -0.000009482 0.000005264 0.000018593 -0.000012825 -0.000001790 0.000024474 0.000020289 0.000009487 0.000009026 -0.000002096 0.000016973 -0.000013655 -0.000002536 0.000010473 0.000007036 -0.000015970 0.000008139 -0.000006992 -0.000005311 -0.000001903 -0.000012303 -0.000024308 -0.000033567 -0.000012514 275.62899999999985 AuxInfo=1/0/N:18,19,16,17,7,8,10,11,13,9,20,14,12,15,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,17.2/rA:39ClONNN2NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s4s8;s2s9;s5s12;s4;s2s5s6;s14;s14;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000086249 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H19ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.62899999999985 0 1 AuxInfo=1/0/N:18,19,16,17,7,8,10,11,13,9,20,14,12,15,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,17.2/rA:39ClONNN2NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s4s8;s2s9;s5s12;s4;s2s5s6;s14;s14;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11397.inp" -scrdir="/scratch/" chk=000086249-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 000086249 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 35 16 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 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 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 3 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000375 0.000074 0.115294 0.027692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.456681e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.4549305956 246 568 246 78 78 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 39 39 39 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 0 275.62899999999985 AuxInfo=1/0/N:18,19,16,17,7,8,10,11,13,9,20,14,12,15,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,17.2/rA:39ClONNN2NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s4s8;s2s9;s5s12;s4;s2s5s6;s14;s14;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.699751 0.000000 8.987372 3.786798 0.000000 6.091737 6.637163 2.899775 0.000000 13.001258 2.352222 4.323995 7.071949 0.000000 14.718004 2.343582 5.739197 8.637795 2.412931 0.000000 8.348309 4.446566 1.482990 2.491566 5.405507 6.658561 0.000000 8.339018 4.910340 1.481866 2.485571 5.224507 6.600346 2.419232 0.000000 10.413264 2.459754 1.481792 4.324698 3.399690 4.384145 2.475395 2.475505 0.000000 6.961658 5.837310 2.477852 1.482000 6.452039 7.991470 1.536973 2.879576 3.819130 0.000000 6.944363 6.214488 2.490271 1.476564 6.312210 7.952685 2.892808 1.539593 3.829340 2.465221 0.000000 11.323375 1.504388 2.496124 5.295870 2.441162 3.584897 3.193825 3.785080 1.541626 4.459158 4.919773 0.000000 11.650550 2.410506 3.159219 5.777164 1.497828 3.599849 4.126918 4.246908 2.598242 5.054021 5.169244 1.564860 0.000000 4.676082 8.040871 4.312054 1.416400 8.419532 10.047225 3.788502 3.783946 5.740844 2.508178 2.499725 6.681438 7.097389 0.000000 13.454065 1.430879 4.514256 7.398131 1.308027 1.372953 5.452216 5.476494 3.267615 6.715454 6.747273 2.314181 2.245935 8.796409 0.000000 4.116293 8.758587 5.214748 2.476123 9.370820 10.902603 4.325887 4.919178 6.583194 3.003717 3.818577 7.428258 7.991981 1.430090 9.655649 0.000000 4.119232 8.969724 5.186557 2.485928 9.070565 10.813796 4.972493 4.375647 6.612097 3.754188 2.898350 7.602707 7.817674 1.429252 9.570593 2.442195 0.000000 2.804094 10.163672 6.589027 3.768542 10.717071 12.296051 5.733269 6.191543 7.972841 4.383149 4.972729 8.822406 9.330744 2.475941 11.042194 1.407814 2.822324 0.000000 2.803754 10.349984 6.569715 3.777111 10.459970 12.220808 6.239292 5.769772 7.999348 4.932596 4.307423 8.974125 9.186946 2.476867 10.971793 2.821193 1.411368 2.446748 0.000000 1.828375 10.876473 7.159153 4.263473 11.200187 12.891162 6.546280 6.537389 8.585890 5.174102 5.157495 9.504428 9.856299 2.847708 11.631028 2.432454 2.433185 1.408515 1.405095 0.000000 8.389539 4.765843 2.155799 2.793731 6.054684 6.979925 1.119758 2.701706 2.808203 2.179998 3.305348 3.763245 4.922308 3.978412 5.900897 4.361750 5.209127 5.740257 6.409974 6.622227 0.000000 9.049139 4.061456 2.125398 3.432714 5.176767 6.360257 1.104827 3.383046 2.679329 2.161422 3.892248 2.853753 3.871887 4.629286 5.154740 4.982518 5.863813 6.365139 7.081229 7.283451 1.798668 0.000000 9.039193 4.897205 2.116365 3.426473 4.829750 6.244183 3.378389 1.105236 2.671145 3.873966 2.163731 3.907522 4.079910 4.625750 5.189186 5.868304 4.968194 7.078860 6.352835 7.274034 3.712662 4.219601 0.000000 8.380253 5.218786 2.159560 2.790893 5.889775 6.924466 2.708773 1.119595 2.812305 3.303447 2.173944 4.296586 5.029112 3.975510 5.926350 4.971963 4.622176 6.214730 5.937484 6.613720 2.506853 3.721471 1.800620 0.000000 10.838110 2.719720 2.113193 4.813469 3.152693 4.097505 3.391785 2.545295 1.106492 4.584430 3.997558 2.155818 2.725399 6.204138 3.104306 7.200279 6.884658 8.551644 8.289371 9.020862 3.673299 3.741183 2.276019 2.882447 0.000000 10.640495 2.614837 2.169408 4.655762 4.163769 4.600622 2.654190 2.968748 1.116407 4.143493 4.361684 2.180422 3.535603 6.035813 3.702321 6.730466 7.010046 8.119351 8.354428 8.831380 2.542299 2.825003 3.322118 2.884429 1.789927 0.000000 7.203856 5.891731 2.756404 2.137960 6.176705 7.956470 2.167563 3.329284 4.085570 1.113871 2.795032 4.422420 4.709334 2.970134 6.618848 3.524116 4.002946 4.782709 5.152317 5.463299 3.092699 2.449270 4.136504 4.024522 4.812815 4.635956 0.000000 6.656493 6.480926 3.421531 2.128158 7.312575 8.729344 2.160512 3.857979 4.623789 1.100657 3.411558 5.176654 5.903343 2.671411 7.481776 2.593068 4.061376 3.924763 5.022514 4.957333 2.464748 2.491170 4.902212 4.083703 5.485265 4.763797 1.789568 0.000000 6.635373 7.041773 3.423093 2.113414 7.100573 8.656840 3.850436 2.152105 4.619381 3.404508 1.103640 5.838596 6.074660 2.659238 7.522254 4.027589 2.612046 4.986451 3.930397 4.936021 4.050711 4.902579 2.502513 2.420797 4.614012 5.058242 3.812666 4.218997 0.000000 7.173675 6.325871 2.800497 2.148998 6.043767 7.938963 3.381109 2.176670 4.124122 2.828453 1.114714 4.956065 4.873331 2.964072 6.680601 4.300649 3.124681 5.371104 4.487844 5.436905 4.058850 4.202182 2.440717 3.090742 4.229161 4.874393 2.703489 3.835365 1.798480 0.000000 11.112186 2.099359 2.771892 5.244594 3.280066 4.311406 2.940585 4.222464 2.203397 4.154846 5.170121 1.102387 2.242029 6.565956 3.116020 7.125857 7.623382 8.512378 8.938218 9.319550 3.544339 2.247600 4.582451 4.700992 3.091606 2.579704 4.087956 4.688320 6.171983 5.229473 0.000000 11.795117 3.058736 3.787185 6.133829 2.141413 4.198465 4.492747 4.982128 3.460621 5.242807 5.690810 2.228386 1.106259 7.372201 2.921100 8.168350 8.124836 9.472460 9.441230 10.038230 5.396186 4.040130 4.929419 5.826172 3.768570 4.346174 4.711901 5.998961 6.670023 5.277636 2.420504 0.000000 10.938724 3.265775 2.787937 5.172290 2.156823 4.378918 3.962877 3.604750 2.625078 4.673516 4.384792 2.208429 1.103777 6.445585 3.073463 7.469489 7.016702 8.763853 8.385956 9.159669 4.821159 3.970665 3.308793 4.522771 2.558122 3.714756 4.285147 5.640168 5.235584 3.968012 2.916511 1.787220 0.000000 4.953751 8.354592 5.065123 2.726544 9.191244 10.587602 3.929223 5.025767 6.328075 2.757816 4.192923 7.083581 7.801425 2.197835 9.364894 1.093785 3.445349 2.149959 3.914206 3.411126 3.866191 4.429777 6.065796 5.013556 7.074772 6.359533 3.397947 2.000035 4.582965 4.741629 6.655109 7.939062 7.421605 0.000000 4.955325 8.747376 5.015654 2.746818 8.626100 10.424525 5.120532 4.042502 6.388587 4.076453 2.561522 7.403527 7.465399 2.198424 9.204864 3.445804 1.093049 3.914479 2.151913 3.409967 5.441926 6.056092 4.411820 4.403431 6.498187 6.893244 4.218471 4.628609 2.076195 2.602471 7.570525 7.837823 6.568738 4.372123 0.000000 2.934927 10.791683 7.356102 4.647626 11.480727 12.991507 6.350006 7.075038 8.692046 5.049393 5.945152 9.482090 10.071943 3.464413 11.747375 2.173766 3.916489 1.094179 3.437797 2.177406 6.283833 6.869930 8.015595 7.041426 9.348438 8.758503 5.462989 4.390967 6.011293 6.367662 9.073909 10.161543 9.581917 2.469954 5.008607 0.000000 2.935956 11.099547 7.324003 4.659338 11.047356 12.862933 7.145250 6.412527 8.734709 5.877065 4.938211 9.728365 9.829127 3.465029 11.626850 3.915375 2.176356 3.438407 1.094217 2.174449 7.345149 8.014730 6.852731 6.607928 8.919654 9.143915 6.022934 6.055857 4.410651 5.005012 9.769661 10.102420 8.956099 5.008383 2.471236 4.341846 0.000000 15.022935 2.489587 6.051668 8.933044 3.297256 1.014697 6.841690 6.914637 4.613043 8.264180 8.334855 3.931345 4.294353 10.349109 2.076411 11.130750 11.187787 12.533875 12.587602 13.195309 7.015644 6.520788 6.645666 7.091492 4.409528 4.582744 8.341892 8.925244 9.020351 8.442887 4.551678 4.903891 5.101652 10.746934 10.857889 13.182390 13.272107 0.000000 15.391939 3.279699 6.468131 9.345365 2.679259 1.014824 7.481502 7.253306 5.179151 8.749869 8.563121 4.377262 4.082389 10.741874 2.064987 11.660783 11.426549 13.040795 12.835272 13.571403 7.862642 7.209943 6.781116 7.639767 4.770641 5.497317 8.641624 9.537260 9.234032 8.459217 5.138453 4.611515 4.776239 11.399796 10.966263 13.772649 13.423143 1.765952 0.000000 C14H19ClN4O 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 0 275.62899999999985 AuxInfo=1/0/N:18,19,16,17,7,8,10,11,13,9,20,14,12,15,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,17.2/rA:39ClONNN2NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s4s8;s2s9;s5s12;s4;s2s5s6;s14;s14;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5721448 0.0810493 0.0795453 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= 13203 NPrTT= 66179 LenC2= 10715 LenP2D= 34036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 221 222 222 222 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1297.65512032894 -1297.69704276960 -0.041922440655 -1297.88085770281 -0.183814933210 -1297.09028855754 0.790569145271 -1297.85824184330 -0.767953285766 -1297.95865516647 -0.100413323168 -1297.95891338524 -0.000258218769 -1297.95900457345 -0.000091188212 -1297.95901767547 -0.000013102014 -1297.95902425354 -0.000006578071 -1297.95902357879 0.000000674748 -1297.95902479390 -0.000001215107 -1297.95902494427 -0.000000150375 -1297.95902497166 -0.000000027393 -1297.95902497409 -0.000000002423 -1297.95902497431 -0.000000000226 -1297.95902497437 -0.000000000052 -1297.95902497 17 1.292578826147e+03 -6.183245608650e+03 2.023252826933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063864. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.51D+02 1.43D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.29D+02 2.41D+00. 117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.89D-01 1.70D-01. 117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.21D-03 5.08D-03. 75 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.65D-07 5.06D-05. 7 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.18D-11 4.49D-07. 1 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 4.68D-15 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 551 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.224 -1.824 160.336 -14.109 -3.514 119.398 452.807 2.761 320.892 -34.316 -20.167 208.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3156.900S 2017-06-13T20:49:41.000+02:00 -100.69171 -18.79201 -14.02185 -14.02101 -14.00583 -13.96960 -10.00986 -9.96161 -9.95242 -9.95175 -9.93889 -9.93750 -9.93392 -9.93350 -9.93080 -9.92084 -9.91504 -9.91460 -9.90964 -9.90854 -9.17073 -6.99642 -6.98271 -6.98258 -0.98548 -0.88264 -0.85047 -0.84471 -0.80819 -0.79624 -0.74918 -0.71165 -0.70848 -0.68371 -0.67318 -0.63347 -0.60348 -0.59750 -0.56173 -0.55243 -0.54182 -0.53272 -0.50752 -0.49058 -0.48488 -0.45387 -0.44809 -0.43941 -0.43447 -0.42769 -0.41930 -0.41127 -0.40264 -0.39879 -0.39013 -0.38479 -0.37976 -0.37467 -0.35774 -0.35293 -0.34285 -0.34008 -0.33584 -0.33331 -0.32451 -0.32147 -0.31652 -0.30429 -0.29744 -0.28878 -0.25884 -0.23962 -0.23620 -0.23231 -0.21281 -0.18736 -0.18264 -0.16898 -0.04417 -0.02838 -0.00497 0.01438 0.02817 0.06510 0.06978 0.07673 0.08310 0.08851 0.08957 0.09206 0.09729 0.10047 0.11058 0.11772 0.12545 0.12917 0.13514 0.13897 0.14253 0.14787 0.15467 0.15814 0.16104 0.16295 0.16970 0.17258 0.17706 0.18754 0.19353 0.19481 0.20135 0.20798 0.20939 0.22513 0.22893 0.24480 0.25081 0.25773 0.26745 0.27521 0.28373 0.28977 0.29564 0.29938 0.31090 0.31290 0.32051 0.32877 0.33230 0.33297 0.33670 0.34593 0.34627 0.36253 0.36597 0.36707 0.37781 0.38287 0.38554 0.39040 0.39419 0.39886 0.40482 0.40709 0.41862 0.42416 0.42921 0.43383 0.43827 0.45697 0.46026 0.46805 0.47429 0.47677 0.48703 0.50471 0.50605 0.51911 0.53096 0.54542 0.55726 0.58456 0.59636 0.60543 0.61377 0.62254 0.62872 0.63649 0.66419 0.69362 0.69665 0.70989 0.72894 0.74433 0.75776 0.77758 0.79256 0.79891 0.81837 0.82553 0.83761 0.86596 0.86930 0.88241 0.91469 0.91869 0.92438 0.93415 0.94436 0.95532 0.96496 0.97302 0.98861 1.00165 1.01282 1.03024 1.03685 1.04897 1.05809 1.06880 1.08632 1.10070 1.11199 1.13513 1.14262 1.15096 1.16261 1.19344 1.21446 1.24667 1.26453 1.27736 1.29573 1.34379 1.35317 1.38552 1.45543 1.47589 1.51078 1.56187 1.58321 1.73082 5.88605 5.91686 5.92070 8.81556 22.28203 22.38760 22.48258 22.51812 22.53824 22.56327 22.56799 22.59493 22.61908 22.62854 22.64372 22.66654 22.69551 22.77226 31.44981 31.52673 31.54185 31.56267 41.52426 217.71697 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 Cl O N N N N 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 -0.077988 -0.299963 -0.090204 -0.176152 -0.108444 -0.615927 -0.347088 -0.378630 -0.360705 -0.388374 -0.398048 -0.060406 -0.491353 0.484194 0.188791 -0.365099 -0.360719 -0.221754 -0.220847 -0.118495 0.193169 0.205109 0.218037 0.190976 0.216707 0.212683 0.219187 0.206365 0.216366 0.213806 0.229291 0.217550 0.240182 0.222564 0.238828 0.248814 0.248334 0.333463 0.335779 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 Cl O N N N N C C C C C C C C C C C C C C -0.077988 -0.299963 -0.090204 -0.176152 -0.108444 0.053315 0.051190 0.030382 0.068685 0.037178 0.032124 0.168885 -0.033621 0.484194 0.188791 -0.142535 -0.121891 0.027060 0.027487 -0.118495 0.00000 1.62869767e+00 3.81923984e-01 -6.95000994e-01 3.07223965e+02 -1.82419670e+00 1.60336004e+02 -1.41090685e+01 -3.51443705e+00 1.19397932e+02 -9.9123 -3.3160 -0.0026 -0.0025 -0.0019 3.5055 15.7368 27.9821 32.1834 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4924 27.8880 32.1646 53.0766 54.9677 77.8497 97.6538 148.0119 170.5137 188.9209 215.5449 236.0762 260.8202 278.9534 312.3117 324.2885 347.3209 355.0087 372.5905 391.5460 411.6455 434.0356 435.1253 440.8284 462.9493 476.9319 509.0939 567.5340 625.2818 642.4609 644.9133 680.3410 695.3130 725.0282 731.6388 778.9271 797.7023 807.9058 824.5591 839.4565 846.0080 904.0736 916.5478 919.4281 926.2147 940.7852 941.6457 970.5092 982.9420 1007.1772 1045.8405 1056.8378 1062.5303 1080.4438 1088.9027 1096.0788 1117.3133 1118.5469 1135.9439 1145.5261 1165.2627 1196.0390 1198.6029 1212.9587 1230.2512 1243.0744 1259.2561 1273.2802 1290.6025 1300.7061 1304.7101 1321.9844 1340.0940 1342.9346 1351.8851 1358.8294 1367.9111 1374.0509 1381.6426 1395.0177 1413.0975 1454.4414 1455.2581 1461.2028 1465.6722 1473.5979 1485.5484 1490.4834 1571.4024 1588.4466 1609.5158 1698.4186 2859.8827 2866.7665 2899.9298 2913.4892 2924.6743 2996.2232 3029.0130 3038.9904 3043.7194 3055.7325 3056.4430 3069.5890 3089.1601 3147.5447 3154.0613 3169.4658 3175.8297 3583.9807 3735.4961 6.9377 4.2954 5.3034 4.0160 3.6645 6.4642 4.8439 6.5455 4.8230 4.5949 3.2514 2.5973 2.9114 3.3082 5.7822 3.3988 2.0046 1.3555 2.6726 2.3220 2.9745 4.0990 1.5969 1.6438 3.3543 2.7901 2.7712 3.7056 6.9575 5.1270 3.7481 6.0711 3.1450 4.6659 4.7646 3.0998 1.3765 1.7853 4.5539 2.9721 1.6530 1.9597 3.8400 2.6388 1.4885 3.4665 1.3871 1.9770 4.0567 2.5424 1.8339 1.9867 2.0501 2.7196 2.0531 2.1360 2.2549 1.4728 1.6208 2.6795 2.2352 1.1624 1.3346 1.5825 1.4009 1.4658 1.4208 1.4578 1.3679 1.3309 1.3544 1.3811 1.5708 1.4082 2.3117 1.8547 2.1849 1.6151 1.7193 1.4432 3.6939 1.0830 1.0896 1.0932 1.0984 1.1023 1.0881 2.4968 7.3258 1.1826 6.2419 7.8438 1.0711 1.0698 1.0686 1.0687 1.0706 1.0639 1.0908 1.0889 1.0900 1.0911 1.0964 1.0934 1.0895 1.0872 1.0877 1.0961 1.0960 1.0445 1.1058 0.0010 0.0020 0.0032 0.0067 0.0065 0.0231 0.0272 0.0845 0.0826 0.0966 0.0890 0.0853 0.1167 0.1517 0.3323 0.2106 0.1425 0.1007 0.2186 0.2097 0.2970 0.4550 0.1781 0.1882 0.4236 0.3739 0.4232 0.7032 1.6027 1.2468 0.9185 1.6557 0.8959 1.4451 1.5027 1.1081 0.5161 0.6866 1.8242 1.2340 0.6970 0.9437 1.9006 1.3143 0.7524 1.8077 0.7247 1.0972 2.3093 1.5195 1.1819 1.3074 1.3637 1.8705 1.4343 1.5119 1.6585 1.0857 1.2323 2.0716 1.7882 0.9797 1.1296 1.3718 1.2492 1.3345 1.3275 1.3925 1.3424 1.3266 1.3583 1.4221 1.6621 1.4963 2.4893 2.0177 2.4088 1.7966 1.9338 1.6547 4.3459 1.3499 1.3595 1.3752 1.3902 1.4102 1.4148 3.2680 10.6581 1.7580 9.5270 13.3312 5.1615 5.1802 5.2946 5.3448 5.3956 5.6272 5.8963 5.9252 5.9498 6.0025 6.0344 6.0700 6.1255 6.3460 6.3753 6.4874 6.5132 7.9050 9.0913 0.3083 0.5794 0.0572 1.5191 0.4620 0.5976 0.2737 0.2014 3.5779 3.9751 3.0593 0.5762 1.7766 4.7017 5.7319 7.9222 59.5336 187.4842 13.5557 18.5519 0.7354 3.0269 48.8206 44.6068 7.9526 1.9391 25.6984 4.5378 0.3895 33.5818 20.8705 1.5269 3.1663 2.6149 10.9553 15.8987 4.1443 69.7613 18.3097 30.2667 4.5123 10.9803 49.9180 63.5032 13.7399 40.5901 5.9216 17.1958 27.8625 56.5827 1.3087 4.8703 4.3091 21.9020 3.3875 10.1702 9.7850 3.2314 65.7978 54.6737 19.3329 10.4522 8.7498 4.0670 44.7543 151.8508 40.8975 31.3436 29.2194 9.2965 21.7006 29.8139 24.9896 1.9214 81.8634 26.3175 14.1095 8.1460 37.9384 0.9674 0.4808 6.0409 11.0134 43.2005 40.3465 6.6979 4.2639 257.5848 2.3946 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