Gaussian 09 GINC-KIMIK2019 CBGUSER 000275338 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.26519999999977 0 1 AuxInfo=1/0/N:19,18,15,24,22,23,20,21,12,13,9,10,17,11,16,8,14,6,7,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:45SOO1O1NN2NC3C3C3C3C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s2;s1;s8;s8;;s9s11;s10s11;s6s7;s14;;s2s16;s11;s15;s16;s16;s20;s21;s22s23;s9;s10;s12;s13;s5;s15;s15;s17;s17;s18;s18;s18;s7;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27849.inp" -scrdir="/scratch/" chk=000275338.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 3 4 5 8 7 17 6 29 14 14 37 9 10 12 25 13 26 12 13 18 27 28 15 19 30 31 17 20 21 32 33 34 35 36 38 39 40 22 41 23 42 24 43 24 44 45 1.449 1.4479 1.7567 1.7194 1.3861 1.4772 1.4038 1.0392 1.3142 1.4428 1.0246 1.4005 1.401 1.3951 1.0967 1.3935 1.0973 1.405 1.407 1.4916 1.0896 1.0881 1.5116 1.5233 1.1088 1.1246 1.5013 1.4033 1.402 1.1049 1.1014 1.0981 1.1019 1.1004 1.1005 1.0941 1.0976 1.3964 1.094 1.3981 1.0878 1.3991 1.0889 1.3986 1.0885 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 7 1 1 6 5 2 2 14 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 6 6 7 14 14 14 19 19 30 17 17 20 2 2 2 16 16 32 11 11 11 34 34 35 15 15 15 38 38 39 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 8 5 8 8 17 6 29 29 14 14 37 37 9 10 10 12 25 25 13 26 26 13 18 18 11 27 27 11 28 28 7 15 15 19 30 31 30 31 31 20 21 21 16 32 33 32 33 33 34 35 36 35 36 36 38 39 40 39 40 40 22 41 41 23 42 42 24 43 43 24 44 44 23 45 45 120.9794 103.3565 109.1065 105.1683 110.0914 107.0557 116.3284 113.6196 116.0322 107.8246 118.1348 117.6485 110.3071 113.5725 120.7113 119.6302 119.6585 120.2197 120.498 119.2814 120.4143 119.8718 119.7136 119.5086 119.9611 120.5283 120.183 119.6445 120.1709 120.0094 119.8888 120.1015 118.4746 129.4572 111.8021 110.7866 112.0071 108.4752 110.9817 110.1522 104.2119 119.3455 120.6264 120.0268 103.3152 110.5649 107.4236 111.2312 113.7967 110.2282 113.0359 110.6905 111.9946 106.9107 107.121 106.7393 111.0235 112.4264 110.7089 107.9146 106.8462 107.6874 119.9297 119.2791 120.7877 119.7378 120.4211 119.841 120.092 119.7292 120.1787 120.2474 119.7892 119.9632 119.9627 120.068 119.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 5 5 17 17 7 7 7 1 29 5 5 2 2 37 37 1 1 10 10 1 1 9 9 8 8 25 25 8 8 26 26 13 13 18 18 12 12 18 18 12 12 12 13 13 13 6 6 6 7 7 7 14 14 14 30 30 30 31 31 31 20 20 20 21 21 21 17 17 21 21 17 17 20 20 16 16 41 41 16 16 42 42 20 20 43 43 21 21 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 5 5 5 8 8 8 8 8 8 7 7 17 17 17 6 6 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 18 18 18 18 18 18 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 29 6 29 6 29 9 10 9 10 9 10 14 37 16 32 33 14 14 7 15 6 15 6 15 12 25 12 25 13 26 13 26 11 27 11 27 11 28 11 28 9 27 9 27 10 28 10 28 34 35 36 34 35 36 19 30 31 19 30 31 38 39 40 38 39 40 38 39 40 2 32 33 2 32 33 22 41 22 41 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 45 160.7748 34.9433 -71.4545 162.714 45.6403 -80.1912 174.3445 -5.5692 39.3738 -140.5399 -74.4324 105.6538 -74.9237 57.5489 160.6421 41.5473 -78.7705 89.9859 -139.9409 -171.7793 1.7623 0.7869 -173.846 -130.211 55.1562 179.2182 -0.4295 -0.8681 179.4842 -179.301 0.9137 0.7843 -179.001 0.2866 -179.2485 179.9386 0.4034 -0.1177 -179.906 179.6679 -0.1204 0.3809 179.9136 179.8693 -0.598 -0.465 179.3228 -179.9505 -0.1627 163.3813 -76.7196 42.2662 -17.1355 102.7636 -138.2507 76.9211 -158.571 -44.1001 -109.192 15.3159 129.7868 -58.5987 62.4065 -177.1022 176.3124 -62.6824 57.8089 61.4255 -177.5693 -57.078 -56.6605 61.9728 -172.8067 123.755 -117.6117 7.6088 -179.2964 1.3823 0.2907 -179.0306 178.9168 -1.155 -0.6649 179.2633 0.2419 -179.8617 179.5527 -0.5509 0.5094 -179.6765 -179.4192 0.395 -0.3984 179.6365 179.7057 -0.2595 0.0212 179.9864 -179.7926 0.1726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 270 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= 18145 NPrTT= 91517 LenC2= 15855 LenP2D= 48732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.92D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 86 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00093 0.00214 0.00358 0.00419 0.00589 0.00690 0.00839 0.00998 0.01539 0.01555 0.01789 0.01895 0.02020 0.02054 0.02071 0.02079 0.02090 0.02101 0.02104 0.02108 0.02111 0.02114 0.02119 0.02125 0.02132 0.02135 0.02184 0.02696 0.03865 0.04024 0.04293 0.05233 0.05562 0.05703 0.06140 0.06512 0.06812 0.07161 0.07290 0.07384 0.08049 0.09951 0.10607 0.10726 0.12213 0.13181 0.13428 0.13779 0.15791 0.15889 0.15938 0.15984 0.15989 0.15999 0.16001 0.16003 0.16005 0.16008 0.16024 0.16027 0.16051 0.16096 0.16161 0.18594 0.20148 0.20685 0.21568 0.21747 0.21987 0.22049 0.22225 0.22605 0.23315 0.23474 0.23598 0.24155 0.25011 0.25222 0.25633 0.26663 0.27316 0.29772 0.30101 0.31190 0.31425 0.31688 0.32768 0.33021 0.33431 0.33489 0.33571 0.33636 0.33724 0.33814 0.33951 0.33988 0.34001 0.34141 0.34370 0.34432 0.34896 0.34954 0.35007 0.35044 0.35073 0.35151 0.39773 0.40736 0.41384 0.41655 0.41730 0.41832 0.42857 0.44265 0.45064 0.45182 0.45226 0.45761 0.45837 0.45957 0.46283 0.48110 0.48725 0.58735 0.61286 0.96095 2.19796 6.85367 RFO step: Lambda=-5.27800989D-08. 1 2 3 0.00157555 0.00000194 0.00000000 0.00000175 0.00000010 0.00000010 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 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 3.10855 3.77182 5.37328 3.56043 2.81339 2.81886 2.42301 1.98937 2.86682 2.79057 1.95778 2.66435 2.65550 2.66624 2.06987 2.66891 2.07167 2.68673 2.68263 2.86890 2.07240 2.07181 2.94434 2.91301 2.09278 2.09181 2.86223 2.68058 2.67742 2.09111 2.09129 2.08481 2.09180 2.08876 2.08554 2.08515 2.08843 2.66854 2.06884 2.67135 2.07348 2.67404 2.07131 2.67159 2.07094 2.07089 1.93815 1.60465 1.78944 1.13948 1.55581 2.68665 1.88038 1.87243 2.51392 1.88888 1.96107 1.94167 1.82475 1.90294 2.08295 2.07094 2.12902 2.06985 2.10914 2.10407 2.07065 2.07915 2.13339 2.06936 2.10232 2.11146 2.11334 2.08420 2.08563 2.11414 2.08517 2.08387 1.84443 1.88837 1.91308 2.01423 1.84966 1.85940 1.92914 1.94247 1.86011 2.10673 2.09705 2.07902 1.87025 1.88085 1.91319 1.95391 1.94349 1.90072 1.94786 1.93713 1.94497 1.87770 1.88466 1.86806 1.94655 1.93765 1.91650 1.88124 1.88617 1.89409 2.09999 2.07786 2.10509 2.10439 2.08924 2.08956 2.09987 2.09085 2.09246 2.09545 2.09190 2.09579 2.08752 2.09832 2.09732 -1.58526 1.39205 0.37533 -2.93055 0.58373 -2.72215 3.08874 -0.07766 1.14473 -2.02168 0.95563 -2.21078 -1.98230 2.24941 3.03005 0.92439 -1.14178 -0.04227 -3.08257 -2.49648 1.73879 0.89688 2.92808 2.90032 -1.35167 3.11427 -0.04461 -0.00165 3.12265 -3.11319 0.03033 0.00290 -3.13676 0.00053 3.13820 -3.12382 0.01384 -0.00307 3.13712 3.13653 -0.00647 -0.00072 -3.13839 3.13020 -0.00746 0.00201 -3.13817 -3.12885 0.01415 2.96296 -1.22588 0.85436 -0.18956 1.90479 -2.29816 0.91512 3.05620 -1.25059 -1.08813 1.05296 3.02936 -1.12319 0.97512 3.06966 3.06179 -1.12308 0.97146 0.99835 3.09666 -1.09199 -0.71139 1.34723 -2.80347 2.46057 -1.76399 0.36850 -3.10512 0.06031 0.00641 -3.11135 3.09485 -0.04732 -0.01685 3.12417 0.00711 -3.13376 3.12450 -0.01638 0.01378 -3.13746 -3.12723 0.00471 -0.01028 3.13843 3.13060 -0.00388 -0.00012 3.13437 -3.13203 0.00245 0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00009 -0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00005 0.00001 0.00000 0.00003 0.00003 -0.00006 0.00005 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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-0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00031 -0.00038 -0.00022 0.00019 -0.00001 0.00031 0.00000 0.00005 0.00041 -0.00031 0.00011 0.00004 0.00005 0.00021 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00008 0.00006 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00003 -0.00003 0.00000 0.00007 0.00004 0.00000 -0.00002 -0.00003 -0.00006 -0.00001 0.00009 -0.00009 0.00010 -0.00007 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00130 0.00023 -0.00080 0.00073 -0.00241 -0.00088 -0.00109 -0.00107 -0.00139 -0.00137 0.00005 0.00007 -0.00055 -0.00085 0.00105 0.00101 0.00106 0.00095 -0.00006 -0.00105 -0.00113 -0.00035 -0.00036 -0.00014 -0.00015 -0.00004 -0.00016 -0.00007 -0.00018 0.00004 0.00019 0.00006 0.00021 -0.00003 -0.00004 0.00008 0.00007 0.00003 0.00005 -0.00011 -0.00010 0.00013 0.00014 0.00037 0.00038 -0.00013 -0.00014 -0.00037 -0.00039 0.00453 0.00472 0.00469 0.00478 0.00496 0.00494 0.00018 0.00019 0.00014 0.00008 0.00010 0.00005 0.00024 0.00026 0.00025 0.00023 0.00024 0.00024 0.00025 0.00027 0.00026 0.00015 0.00023 0.00012 0.00018 0.00027 0.00016 0.00002 -0.00007 -0.00002 -0.00010 0.00000 0.00000 0.00003 0.00004 -0.00001 -0.00003 0.00008 0.00006 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 3.10853 3.77220 5.37286 3.56038 2.81331 2.81878 2.42309 1.98939 2.86668 2.79026 1.95776 2.66437 2.65551 2.66621 2.06986 2.66892 2.07168 2.68675 2.68260 2.86889 2.07240 2.07180 2.94443 2.91297 2.09280 2.09182 2.86223 2.68055 2.67743 2.09113 2.09130 2.08480 2.09177 2.08880 2.08555 2.08515 2.08843 2.66855 2.06884 2.67134 2.07348 2.67402 2.07131 2.67160 2.07094 2.07088 1.93846 1.60426 1.78922 1.13967 1.55580 2.68696 1.88038 1.87248 2.51432 1.88857 1.96118 1.94171 1.82480 1.90315 2.08294 2.07098 2.12899 2.06986 2.10913 2.10406 2.07066 2.07910 2.13341 2.06936 2.10228 2.11149 2.11335 2.08420 2.08563 2.11414 2.08517 2.08388 1.84452 1.88829 1.91314 2.01423 1.84967 1.85938 1.92914 1.94251 1.86008 2.10676 2.09702 2.07902 1.87032 1.88089 1.91320 1.95389 1.94346 1.90067 1.94786 1.93722 1.94487 1.87780 1.88459 1.86804 1.94659 1.93764 1.91651 1.88124 1.88613 1.89408 2.09999 2.07787 2.10508 2.10438 2.08926 2.08955 2.09987 2.09083 2.09248 2.09546 2.09190 2.09579 2.08751 2.09834 2.09731 -1.58656 1.39227 0.37453 -2.92982 0.58132 -2.72303 3.08766 -0.07873 1.14334 -2.02305 0.95568 -2.21071 -1.98285 2.24856 3.03110 0.92540 -1.14072 -0.04132 -3.08263 -2.49754 1.73766 0.89654 2.92772 2.90018 -1.35182 3.11422 -0.04477 -0.00172 3.12247 -3.11315 0.03052 0.00297 -3.13656 0.00050 3.13816 -3.12374 0.01392 -0.00304 3.13716 3.13642 -0.00657 -0.00059 -3.13825 3.13057 -0.00708 0.00188 -3.13832 -3.12922 0.01376 2.96749 -1.22116 0.85905 -0.18478 1.90975 -2.29323 0.91529 3.05640 -1.25044 -1.08805 1.05306 3.02941 -1.12295 0.97538 3.06991 3.06202 -1.12284 0.97170 0.99860 3.09693 -1.09172 -0.71125 1.34746 -2.80335 2.46076 -1.76372 0.36865 -3.10510 0.06024 0.00639 -3.11145 3.09484 -0.04732 -0.01682 3.12420 0.00711 -3.13380 3.12458 -0.01632 0.01376 -3.13747 -3.12726 0.00470 -0.01027 3.13843 3.13063 -0.00386 -0.00011 3.13438 -3.13205 0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.008224 0.001575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.111324e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 3 4 5 8 7 17 6 29 14 14 37 9 10 12 25 13 26 12 13 18 27 28 15 19 30 31 17 20 21 32 33 34 35 36 38 39 40 22 41 23 42 24 43 24 44 45 1.645 1.996 2.8434 1.8841 1.4888 1.4917 1.2822 1.0527 1.5171 1.4767 1.036 1.4099 1.4052 1.4109 1.0953 1.4123 1.0963 1.4218 1.4196 1.5182 1.0967 1.0964 1.5581 1.5415 1.1075 1.1069 1.5146 1.4185 1.4168 1.1066 1.1067 1.1032 1.1069 1.1053 1.1036 1.1034 1.1051 1.4121 1.0948 1.4136 1.0972 1.415 1.0961 1.4137 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 7 1 1 6 5 2 2 14 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 6 6 7 14 14 14 19 19 30 17 17 20 2 2 2 16 16 32 11 11 11 34 34 35 15 15 15 38 38 39 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 8 5 8 8 17 6 29 29 14 14 37 37 9 10 10 12 25 25 13 26 26 13 18 18 11 27 27 11 28 28 7 15 15 19 30 31 30 31 31 20 21 21 16 32 33 32 33 33 34 35 36 35 36 36 38 39 40 39 40 40 22 41 41 23 42 42 24 43 43 24 44 44 23 45 45 111.0477 91.9395 102.5276 65.2873 89.1416 153.9339 107.738 107.2822 144.0367 108.225 112.3608 111.2493 104.5503 109.0304 119.3443 118.6559 121.9839 118.5936 120.8448 120.5542 118.6395 119.1265 122.234 118.5657 120.4538 120.9776 121.0857 119.4161 119.4978 121.1314 119.4715 119.397 105.6782 108.1957 109.6113 115.407 105.9778 106.5356 110.5314 111.2956 106.5767 120.7067 120.152 119.1188 107.1574 107.7648 109.618 111.9508 111.3538 108.9035 111.6043 110.9891 111.4385 107.5845 107.9831 107.0319 111.5292 111.019 109.8071 107.7871 108.0693 108.5233 120.3205 119.0525 120.6127 120.5724 119.7049 119.7227 120.3137 119.7971 119.8892 120.0606 119.857 120.0801 119.606 120.225 120.1678 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 4 4 5 5 17 17 7 7 7 1 29 5 5 2 2 37 37 1 1 10 10 1 1 9 9 8 8 25 25 8 8 26 26 13 13 18 18 12 12 18 18 12 12 12 13 13 13 6 6 6 7 7 7 14 14 14 30 30 30 31 31 31 20 20 20 21 21 21 17 17 21 21 17 17 20 20 16 16 41 41 16 16 42 42 20 20 43 43 21 21 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 5 5 5 8 8 8 8 8 8 7 7 17 17 17 6 6 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 18 18 18 18 18 18 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 29 6 29 6 29 9 10 9 10 9 10 14 37 16 32 33 14 14 7 15 6 15 6 15 12 25 12 25 13 26 13 26 11 27 11 27 11 28 11 28 9 27 9 27 10 28 10 28 34 35 36 34 35 36 19 30 31 19 30 31 38 39 40 38 39 40 38 39 40 2 32 33 2 32 33 22 41 22 41 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 -90.8287 79.7585 21.5047 -167.9081 33.4454 -155.9674 176.9719 -4.4498 65.588 -115.8338 54.7536 -126.6682 -113.5775 128.8817 173.6091 52.9636 -65.4192 -2.4218 -176.6182 -143.038 99.6255 51.3876 167.7668 166.176 -77.4448 178.4345 -2.556 -0.0946 178.9149 -178.3727 1.738 0.1662 -179.7232 0.0306 179.8057 -178.9818 0.7932 -0.1759 179.7435 179.7098 -0.3708 -0.0414 -179.8163 179.3472 -0.4277 0.1153 -179.8042 -179.27 0.8106 169.7651 -70.2375 48.9512 -10.8612 109.1362 -131.6751 52.4323 175.1075 -71.6532 -62.345 60.3302 173.5695 -64.3541 55.8701 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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 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 0 326.26519999999977 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7.375215 7.574486 6.963375 2.819844 2.466479 2.466375 0.000000 4.165415 6.499797 5.175856 4.384277 6.642138 6.854345 6.221056 2.425413 1.410916 2.829880 1.421754 0.000000 4.157071 7.504928 4.345240 4.826867 6.896115 7.132470 6.781114 2.423185 2.829298 1.412329 1.419587 2.442699 0.000000 3.006704 2.447598 3.503488 1.454942 2.329279 1.517058 1.476708 4.058536 4.599770 4.886352 6.421913 5.786225 6.016363 0.000000 3.527036 3.808903 3.305150 2.478407 3.223501 2.491038 2.480478 4.420291 5.265702 4.818684 6.620374 6.307215 5.943795 1.558080 0.000000 6.643794 2.419128 7.676442 5.161208 4.821603 4.135056 3.729077 7.638406 7.452164 8.845952 9.670933 8.552808 9.783450 4.574135 5.878325 0.000000 5.928598 1.491675 6.768869 4.252161 4.187720 3.200815 2.407232 6.902307 6.895277 7.975832 8.960135 7.991421 8.934962 3.408777 4.547232 1.514625 0.000000 6.221762 8.735371 6.768227 6.532523 8.875965 9.027325 8.230391 4.337945 3.854842 3.859316 1.518154 2.552286 2.557058 7.815128 7.962952 10.903763 10.211873 0.000000 4.935468 4.351758 4.536181 3.879352 3.918833 2.970191 3.073682 5.955701 6.793398 6.294976 8.117205 7.827015 7.403800 2.620072 1.541500 6.021849 4.605556 9.420330 0.000000 6.187323 2.839487 7.367520 5.031124 4.443059 4.132917 4.239925 7.246726 6.997393 8.549774 9.357451 8.155781 9.512395 4.733052 6.189415 1.418503 2.549604 10.625041 6.566669 0.000000 8.051819 3.654453 9.069334 6.511514 6.189374 5.455011 4.877803 8.987092 8.729414 10.185557 10.894663 9.757665 11.071158 5.873709 7.082767 1.416829 2.541124 12.062282 7.056394 2.444496 0.000000 7.279324 4.207055 8.529470 6.294134 5.583441 5.438465 5.637789 8.305344 7.936571 9.656899 10.326490 9.048411 10.579502 6.106660 7.578023 2.455351 3.846110 11.548643 7.951034 1.412130 2.820931 0.000000 8.921177 4.799892 10.037682 7.534171 7.052414 6.500227 6.135823 9.865488 9.505251 11.135855 11.744510 10.522593 12.006248 7.030221 8.325296 2.458280 3.843391 12.891117 8.360090 2.826272 1.413620 2.444920 0.000000 8.585690 5.025209 9.801252 7.444677 6.797887 6.496960 6.457487 9.564853 9.153611 10.900749 11.487600 10.203183 11.785375 7.132675 8.544618 2.842475 4.356497 12.656264 8.756678 2.452262 2.449314 1.415040 1.413742 0.000000 2.979222 4.804312 4.473512 2.998536 4.910180 5.201176 4.858517 2.184300 1.095326 3.452835 3.459560 2.182120 3.924528 4.417314 5.379419 6.642922 6.258901 4.733214 6.848668 6.089767 7.897636 6.946842 8.582572 8.163376 0.000000 2.926497 6.921093 2.398806 4.010421 5.467953 5.802985 6.031773 2.162449 3.442433 1.096282 3.471086 3.925719 2.201857 4.913578 4.565933 9.161793 8.203909 4.756832 5.935370 8.908501 10.520889 10.065084 11.520318 11.317937 4.340263 0.000000 5.024167 6.782694 6.173700 5.050372 7.311102 7.486591 6.686415 3.420129 2.171007 3.926538 2.181632 1.096666 3.437749 6.439479 7.103759 8.684064 8.258286 2.754092 8.596468 8.259273 9.804712 9.039428 10.478733 10.130975 2.506416 5.022319 0.000000 5.012077 8.431615 4.904195 5.725645 7.719197 7.937401 7.596946 3.417358 3.925648 2.172619 2.178332 3.437125 1.096353 6.807111 6.525985 10.751995 9.831948 2.761005 7.905210 10.530289 12.035895 11.627466 13.012296 12.828223 5.020878 2.536610 4.345050 0.000000 3.746847 4.177918 4.098153 3.748000 1.052732 1.896468 4.219070 5.570690 6.202000 6.519016 8.357709 7.604007 7.863946 3.249461 4.041677 4.924105 4.478395 9.864446 4.446911 4.465813 6.212392 5.466199 6.964140 6.646702 5.800040 6.355970 8.247983 8.671599 0.000000 3.836932 4.110634 3.671003 2.652033 4.145553 3.424631 2.676778 4.241103 5.006428 4.475093 6.049213 5.854199 5.412220 2.145694 1.107453 6.359278 4.990056 7.286996 2.190920 6.741454 7.512865 8.135989 8.788784 9.066062 5.251081 4.314570 6.637581 5.937088 5.043471 0.000000 3.007580 4.589302 2.366515 2.661935 3.086277 2.783530 3.406728 4.039547 5.112822 4.293010 6.381746 6.183822 5.532330 2.152827 1.106940 6.615634 5.392424 7.771949 2.200218 6.738677 7.889458 8.079173 9.062393 9.149393 5.347076 3.850897 7.084463 6.053560 3.883651 1.775177 0.000000 5.806745 2.111125 6.432383 4.303874 3.683584 2.635110 2.555913 7.009647 7.212073 8.014609 9.279337 8.395343 9.090393 3.203972 4.162366 2.184406 1.106570 10.604170 3.984523 3.003701 3.163294 4.289185 4.402164 4.859763 6.654588 8.098314 8.783105 9.940811 3.826032 4.802960 4.938879 0.000000 6.678630 2.135017 7.441766 4.855626 5.115105 4.009419 2.689845 7.487635 7.451030 8.473730 9.343729 8.434225 9.344786 3.958028 4.868066 2.177035 1.106666 10.512715 4.756273 3.449841 2.668396 4.619920 4.073574 4.873537 6.877511 8.709491 8.666581 10.197003 5.456692 5.144820 5.839186 1.800747 0.000000 6.707848 9.526764 7.013320 7.165652 9.433499 9.606952 8.901435 4.857020 4.642479 4.078211 2.180659 3.467614 2.670301 8.391789 8.361804 11.760495 10.990939 1.103233 9.782670 11.504649 12.946931 12.471957 13.821039 13.603527 5.609130 4.792531 3.816136 2.418609 10.415547 7.663372 8.080320 11.312277 11.283471 0.000000 6.698038 8.639252 7.290420 6.687302 9.196319 9.201188 8.123534 4.839722 4.252632 4.451967 2.175768 2.942483 3.220532 7.894423 8.036893 10.807201 10.087486 1.106933 9.437221 10.644031 11.888690 11.584796 12.746370 12.608354 5.036439 5.351124 2.940077 3.420357 10.214616 7.260029 7.987712 10.553033 10.279179 1.783341 0.000000 6.704589 9.219505 7.394073 7.109779 9.360305 9.596807 8.867248 4.855074 4.168271 4.557230 2.180184 2.808677 3.352992 8.464550 8.758176 11.268270 10.706656 1.105326 10.249033 10.882465 12.410567 11.698454 13.140139 12.811512 4.909421 5.500039 2.687388 3.629381 10.313676 8.148988 8.557414 11.146589 11.057083 1.786572 1.778706 0.000000 4.395960 2.016135 5.126434 2.412396 4.219557 3.289237 1.036015 4.706352 4.773547 5.509724 6.343422 5.638083 6.270476 2.061964 2.819960 4.335796 3.109388 7.511782 3.603612 4.843813 5.397473 6.189230 6.637018 6.978199 4.531341 5.815230 6.049695 7.074513 5.084865 2.594603 3.734280 3.479463 3.175627 8.202733 7.307268 8.172779 0.000000 5.086557 4.570011 4.642510 4.257087 3.535820 2.696555 3.541380 6.388640 7.267152 6.811953 8.769721 8.412066 8.026967 2.936351 2.200640 5.917445 4.626537 10.140487 1.103621 6.375843 6.952253 7.702256 8.184263 8.517498 7.240744 6.394419 9.189949 8.558555 3.825285 3.115124 2.546781 3.797241 4.928433 10.511801 10.236879 10.918970 4.280282 0.000000 5.590059 3.978174 5.429113 4.200626 4.426220 3.272982 2.748767 6.502847 7.162209 6.936760 8.528466 8.150958 7.956987 2.864425 2.194060 5.506282 4.025771 9.776036 1.103414 6.261096 6.399042 7.644126 7.757991 8.306835 7.122431 6.706170 8.819385 8.502574 4.931701 2.573010 3.117577 3.493197 3.960681 10.208903 9.681069 10.596420 3.258338 1.783115 0.000000 5.525750 5.389845 4.849411 4.655900 4.827765 4.001967 4.035432 6.397008 7.340054 6.503243 8.382702 8.272357 7.547551 3.558158 2.179934 7.098777 5.658860 9.620199 1.105149 7.670116 8.091876 9.055817 9.415665 9.849094 7.534853 6.016382 9.100272 7.904555 5.343612 2.500068 2.555351 5.048572 5.714593 9.869776 9.629521 10.518830 4.401352 1.787717 1.792674 0.000000 5.149666 2.544064 6.366560 4.162636 3.527653 3.409557 3.814576 6.269956 6.087234 7.583612 8.490457 7.311328 8.589040 4.020117 5.524447 2.172320 2.746196 9.809351 6.082659 1.094785 3.432716 2.183390 3.920881 3.447407 5.201784 7.928038 7.492822 9.607649 3.640319 6.107377 5.952075 3.048581 3.781198 10.658201 9.908825 10.069177 4.431106 5.894899 5.941422 7.177370 0.000000 8.589329 3.996077 9.503776 6.913741 6.742557 5.847935 5.000264 9.468354 9.252143 10.589074 11.296807 10.228840 11.444756 6.144702 7.190658 2.179919 2.745115 12.426447 6.997274 3.439848 1.097238 3.918103 2.177225 3.441404 8.492232 10.893597 10.292821 12.365196 6.810551 7.549340 8.089772 3.330804 2.428632 13.286420 12.177778 12.840669 5.464308 6.962299 6.206717 7.965737 4.339085 0.000000 7.254543 4.862490 8.562367 6.540024 5.718121 5.813556 6.256393 8.282454 7.876389 9.662812 10.300090 8.991291 10.580622 6.529639 8.031829 3.446433 4.723537 11.522442 8.527714 2.175741 3.916983 1.096091 3.438584 2.179350 6.853172 10.092842 8.957982 11.644466 5.550562 8.615334 8.409291 5.094797 5.580690 12.448323 11.641868 11.587953 6.789818 8.240357 8.337249 9.628873 2.514375 5.014120 0.000000 9.993895 5.754330 11.092693 8.556934 8.103154 7.503043 7.037825 10.906891 10.519072 12.165232 12.715903 11.493765 13.007327 8.010333 9.251224 3.448440 4.717132 13.822381 9.193764 3.922152 2.177564 3.439903 1.095895 2.180072 9.597099 12.556075 11.409091 14.007183 7.992367 9.685620 10.031131 5.260582 4.761782 14.764042 13.628673 14.068125 7.501752 9.025503 8.518935 10.220812 5.016717 2.503216 4.346647 0.000000 9.456476 6.086564 10.709408 8.416165 7.705640 7.497041 7.531817 10.419732 9.949281 11.780331 12.291821 10.970161 12.643079 8.169185 9.599468 3.938340 5.452302 13.431406 9.827346 3.445392 3.443166 2.182770 2.180988 1.095865 8.923416 12.224032 10.836852 13.701935 7.495075 10.129338 10.169748 5.932904 5.949611 14.400733 13.399049 13.519020 8.033337 9.556842 9.393288 10.922023 4.354371 4.346902 2.512907 2.513726 0.000000 0.3451302 0.0978275 0.0869328 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= 284 284 284 284 284 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91517 LenC2= 14565 LenP2D= 43625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.79D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 267 268 268 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1445.93489043730 -1445.91682417594 0.018066261361 -1446.39233798029 -0.475513804349 -1446.45683471245 -0.064496732162 -1446.59690407038 -0.140069357930 -1446.61030481835 -0.013400747967 -1446.61372815298 -0.003423334631 -1446.61413805327 -0.000409900287 -1446.61416052755 -0.000022474284 -1446.61416366520 -0.000003137646 -1446.61406624078 0.000097424413 -1446.61406679376 -0.000000552978 -1446.61406658292 0.000000210839 -1446.61406703917 -0.000000456251 -1446.61406705432 -0.000000015145 -1446.61406705566 -0.000000001337 -1446.61406705596 -0.000000000308 -1446.61406705593 0.000000000035 -1446.61406705593 0.000000000003 -1446.61406706 19 1.442674923474e+03 -8.032515970498e+03 2.822321535393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16414750e+00 -4.36126943e-01 -9.63995005e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 7 7 7 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 0.100382338 -0.031162351 0.019733069 0.008087398 -0.028861371 -0.013732644 -0.112737752 -0.031970692 0.141631807 -0.054015123 0.093672003 -0.144334607 0.018455135 0.031155177 0.024774054 0.036753314 -0.005196340 -0.010288459 -0.026021454 0.016467387 0.022362296 0.023777725 -0.055057378 -0.020595758 0.002696086 0.016115621 -0.011688900 -0.011031648 0.002986464 0.017724249 0.002587352 -0.005932531 0.000333379 -0.000152412 0.000618213 -0.001892317 0.001055068 -0.000915847 -0.001784248 0.002928792 0.005482982 -0.023536224 -0.018565385 -0.003321750 -0.005457206 0.006238029 0.011169435 0.003222882 0.000605222 -0.000888542 0.005988317 0.005516884 -0.011593619 -0.004962983 -0.005385063 0.007556005 0.009983928 -0.011937464 0.002663776 0.001698598 0.002606517 0.003104065 -0.000431355 -0.006467831 -0.005312093 0.000679584 0.010653986 -0.003590800 -0.000327778 0.003398557 -0.009510944 0.001308947 -0.001338260 -0.001387229 0.000730319 0.000195061 0.001910797 -0.000904429 0.002448931 0.000071163 -0.002442984 -0.000695584 -0.003972110 0.002418172 -0.011070005 -0.006331202 -0.006642520 0.005448059 -0.002902228 0.002234320 0.012131002 0.002886873 0.002847657 -0.002850266 0.000745747 -0.000747231 0.006628009 0.000838482 0.002011378 -0.001387153 -0.001808522 0.003580319 -0.001392650 -0.001748989 -0.003097564 0.002628572 0.001268579 -0.001642434 -0.002769750 0.012024493 -0.009509819 -0.000438824 -0.001966661 0.001717821 0.007442376 0.003267914 -0.000136510 -0.002420441 0.003751964 -0.001710041 0.000972951 0.001364454 0.000432099 0.003730224 0.004603761 -0.000991406 -0.003245198 -0.003200266 0.001096533 0.004871330 -0.001710398 -0.000259237 0.001683343 -0.005383494 0.000606929 0.144334607 0.026058114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1446.76045704976 -1446.76046817065 -0.000011120888 -1446.76046764305 0.000000527599 -1446.76046817875 -0.000000535696 -1446.76046838878 -0.000000210035 -1446.76046842962 -0.000000040837 -1446.76046843154 -0.000000001921 -1446.76046843170 -0.000000000163 -1446.76046843179 -0.000000000086 -1446.76046843 9 1.440529832058e+03 -7.663904637958e+03 2.640931724372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.207569 -18.793483 -18.770875 -18.756123 -14.068366 -14.059629 -14.049305 -10.012766 -9.941040 -9.935746 -9.930090 -9.923438 -9.917479 -9.916337 -9.915698 -9.914190 -9.905604 -9.905208 -9.904639 -9.904142 -9.901252 -9.900567 -9.900021 -9.878119 -7.801457 -5.822251 -5.820387 -5.814402 -0.982976 -0.957464 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1.164092 1.183932 1.209635 1.224485 1.226603 1.257814 1.268206 1.282423 1.317902 1.323137 1.364278 1.402183 1.435394 1.481220 1.491331 1.536246 1.698854 1.823593 5.084067 5.126970 5.226999 7.422327 22.289872 22.307675 22.475843 22.525569 22.528994 22.556153 22.562544 22.592608 22.606643 22.608946 22.648256 22.652412 22.666176 22.682659 22.688458 22.772799 22.777662 31.309551 31.463469 31.495425 41.427974 41.504346 41.565506 191.663975 121.096773 29.118382 29.117833 29.119704 22.046263 22.047548 22.047798 15.960071 15.957484 15.953577 15.956813 15.955063 15.954609 15.955075 15.955129 15.955341 15.955852 15.955283 15.956311 15.956077 15.956023 15.954788 15.956773 15.957458 18.402782 17.466111 17.469848 17.477592 2.149802 2.352351 2.571100 2.646816 1.585637 1.900153 1.739324 1.703181 1.602337 1.616164 1.703752 1.614413 1.838364 1.907508 1.861517 1.856172 1.549231 1.456661 1.441111 1.523186 1.528857 1.585214 1.529262 1.245519 1.332155 1.597098 1.682800 1.345654 1.433943 1.287325 1.363913 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1.853368 1.900242 2.114764 1.637938 2.082671 1.944723 2.484829 1.803172 2.207959 2.098105 2.036259 1.868432 1.867166 2.001442 1.938523 2.107595 2.082996 2.282308 2.450626 2.205820 2.093806 2.438768 2.124917 2.328248 3.348541 2.620200 3.244970 2.239050 2.330948 2.136819 1.982718 2.044410 2.258246 2.321080 2.531535 2.650529 2.502795 2.408324 2.421575 2.601666 2.516377 2.708422 2.540480 2.788296 2.630263 2.836111 3.076510 2.854601 2.892314 2.921550 2.876545 2.964316 2.982429 2.938365 2.967346 3.014521 3.195841 3.058965 3.008785 3.045239 2.944239 2.963925 3.007375 3.055129 2.562789 2.970758 2.799223 2.784146 2.973578 2.640374 2.726176 2.662322 2.860533 2.741388 2.594421 2.665708 2.798202 2.851316 2.922072 3.023663 2.572196 3.055623 2.754950 2.798239 3.312174 3.459862 3.191001 2.951806 3.866891 4.452796 5.047085 5.269420 13.839084 13.861690 13.822892 29.745399 57.408224 57.409139 57.413629 57.411611 57.410583 57.405904 57.407712 57.397646 57.400761 57.401269 57.384157 57.387137 57.379538 57.396273 57.395571 57.383185 57.381073 80.099926 80.071116 80.046211 105.855402 105.845325 105.840012 495.337099 1.440529832058D+03 PT48626.400S 2018-04-26T07:09:07.000+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 40 41 42 43 44 45 S O O O N N N 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 1.119605 -0.213852 -0.572533 -0.549278 -0.555935 -0.110803 -0.255111 -0.124360 -0.182530 -0.251113 0.479219 -0.369773 -0.403588 0.218375 -0.498453 0.467776 -0.469934 -0.833527 -0.684654 -0.322745 -0.476377 -0.204089 -0.220184 -0.264142 0.276394 0.283418 0.257274 0.250121 0.335280 0.226271 0.304902 0.240175 0.207067 0.227495 0.245355 0.241739 0.279815 0.252128 0.200030 0.233913 0.287595 0.237473 0.229446 0.229768 0.232345 0.00000 -14.05963 -14.04931 -10.01277 -9.94104 -9.93575 -9.93009 -9.92344 -9.91748 -9.91634 -9.91570 -9.91419 -9.90560 -9.90521 -9.90464 -9.90414 -9.90125 -9.90057 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0.25137 0.25387 0.26101 0.26911 0.27294 0.27599 0.27745 0.29046 0.30179 0.30278 0.31151 0.31548 0.32262 0.33150 0.33273 0.34029 0.34192 0.34534 0.35223 0.35826 0.36163 0.36871 0.37040 0.37337 0.37752 0.38162 0.38983 0.39596 0.39771 0.40295 0.40650 0.40954 0.41191 0.41462 0.41815 0.42472 0.42489 0.43529 0.43691 0.44593 0.44976 0.45905 0.46716 0.47794 0.48221 0.49017 0.49259 0.49786 0.51331 0.52147 0.53330 0.55158 0.55727 0.57935 0.59150 0.60741 0.61214 0.61549 0.62281 0.62959 0.63983 0.64268 0.64917 0.65970 0.66375 0.68532 0.70135 0.71396 0.72203 0.73674 0.74718 0.75527 0.77972 0.78757 0.80588 0.81094 0.82660 0.85171 0.87658 0.88434 0.89424 0.89857 0.90821 0.91563 0.92369 0.93137 0.94446 0.95278 0.96503 0.98177 0.98892 1.00114 1.01106 1.01405 1.02759 1.03094 1.04513 1.05840 1.07377 1.08414 1.09387 1.10308 1.10535 1.12997 1.13566 1.14024 1.15216 1.16409 1.18393 1.20964 1.22449 1.22660 1.25781 1.26821 1.28242 1.31790 1.32314 1.36428 1.40218 1.43539 1.48122 1.49133 1.53625 1.69885 1.82359 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6PY 6PZ 4 O 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 0.74133 1.22688 0.98367 1.00109 1.17326 0.81885 1.79502 1.79324 1.79711 0.21036 0.21066 0.21084 0.66218 0.63800 0.67816 0.34783 0.36561 0.57646 1.13263 0.85905 0.96677 0.95190 0.89899 1.09016 1.33703 0.19578 0.36470 0.46308 1.13284 0.85896 0.97797 1.02221 0.99704 1.04746 1.21491 0.38477 0.42472 0.51471 1.13270 0.85898 0.96709 0.94375 1.17002 1.02915 1.10637 0.44825 0.31352 0.44052 1.16007 0.83016 0.91452 0.89844 0.91991 0.99120 0.90972 0.29196 0.29619 0.05600 1.16016 0.82987 0.92382 0.83739 0.89028 0.98617 0.90449 0.25861 0.26596 -0.01361 1.15977 0.83041 0.87504 0.84273 0.80971 1.15230 0.94047 0.08696 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0.75307 0.55704 0.94660 0.82316 0.84041 0.16584 0.15329 0.13316 1.17440 0.81407 0.75190 0.55361 0.91286 0.83095 0.86634 0.06770 0.23696 0.22926 1.17442 0.81415 0.75594 0.51765 0.91285 0.82976 0.86024 -0.04951 0.21248 0.19195 1.17442 0.81416 0.75635 0.51384 0.93296 0.81961 0.84996 0.13027 0.13478 0.09047 1.17443 0.81418 0.75606 0.52616 0.92793 0.82262 0.85058 0.08393 0.16387 0.12035 0.51239 0.23194 0.50547 0.20492 0.51492 0.24819 0.51537 0.24640 0.50332 0.22249 0.51057 0.28026 0.50435 0.22762 0.50927 0.25235 0.51580 0.27358 0.51076 0.26189 0.50637 0.25605 0.50792 0.26073 0.49639 0.20045 0.51045 0.26813 0.50875 0.26001 0.51019 0.27887 0.51327 0.23126 0.51616 0.25326 0.51620 0.25909 0.51618 0.25809 0.51601 0.25651 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O N N N 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 0.769457 -0.260096 -0.575603 -0.410345 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AuxInfo=1/0/N:19,18,15,24,22,23,20,21,12,13,9,10,17,11,16,8,14,5,6,7,3,2,4,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.2,21.1,24.3/rA:45S3OO1ON2N2NC3C3C3C3C3C3CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s2;s1;s8;s8;;s9s11;s10s11;s4s6s7;s14;;s2s16;s11;s15;s16;s16;s20;s21;s22s23;s9;s10;s12;s13;s5;s15;s15;s17;s17;s18;s18;s18;s7;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000275338 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H21N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.26519999999977 0 1 AuxInfo=1/0/N:19,18,15,24,22,23,20,21,12,13,9,10,17,11,16,8,14,5,6,7,3,2,4,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.2,21.1,24.3/rA:45S3OO1ON2N2NC3C3C3C3C3C3CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s2;s1;s8;s8;;s9s11;s10s11;s4s6s7;s14;;s2s16;s11;s15;s16;s16;s20;s21;s22s23;s9;s10;s12;s13;s5;s15;s15;s17;s17;s18;s18;s18;s7;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31382.inp" -scrdir="/scratch/" chk=000275338-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 000275338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000046 0.084844 0.025738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.566730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2135.6825454988 290 672 290 92 92 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 0 326.26519999999977 AuxInfo=1/0/N:19,18,15,24,22,23,20,21,12,13,9,10,17,11,16,8,14,5,6,7,3,2,4,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.2,21.1,24.3/rA:45S3OO1ON2N2NC3C3C3C3C3C3CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s2;s1;s8;s8;;s9s11;s10s11;s4s6s7;s14;;s2s16;s11;s15;s16;s16;s20;s21;s22s23;s9;s10;s12;s13;s5;s15;s15;s17;s17;s18;s18;s18;s7;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.706395 0.000000 1.644974 5.707294 0.000000 1.995961 2.931779 3.008017 0.000000 2.843416 3.582477 3.332799 2.706197 0.000000 3.448949 2.723210 3.875361 2.523358 1.282201 0.000000 4.252694 1.488785 4.921629 2.345546 3.449712 2.385983 0.000000 1.884099 5.491396 2.756865 2.724153 4.610813 4.966658 4.972333 0.000000 2.853290 5.418319 4.077548 3.153360 5.254362 5.539343 5.182851 1.409911 0.000000 2.839686 6.597271 2.940549 3.746930 5.572804 5.880785 5.846306 1.405233 2.461989 0.000000 4.703609 7.480744 5.305252 5.108391 7.375215 7.574486 6.963376 2.819845 2.466480 2.466375 0.000000 4.165415 6.499797 5.175856 4.384278 6.642138 6.854346 6.221056 2.425414 1.410916 2.829880 1.421754 0.000000 4.157071 7.504928 4.345240 4.826867 6.896114 7.132470 6.781114 2.423185 2.829298 1.412329 1.419588 2.442700 0.000000 3.006703 2.447599 3.503487 1.454941 2.329279 1.517058 1.476709 4.058536 4.599769 4.886352 6.421913 5.786225 6.016362 0.000000 3.527036 3.808904 3.305150 2.478407 3.223501 2.491038 2.480478 4.420291 5.265703 4.818684 6.620374 6.307216 5.943795 1.558080 0.000000 6.643793 2.419127 7.676441 5.161207 4.821603 4.135056 3.729076 7.638405 7.452164 8.845951 9.670933 8.552808 9.783450 4.574135 5.878324 0.000000 5.928598 1.491675 6.768869 4.252161 4.187720 3.200815 2.407232 6.902307 6.895276 7.975832 8.960136 7.991421 8.934962 3.408777 4.547232 1.514625 0.000000 6.221762 8.735372 6.768227 6.532523 8.875965 9.027325 8.230392 4.337946 3.854842 3.859316 1.518154 2.552286 2.557059 7.815128 7.962953 10.903763 10.211874 0.000000 4.935468 4.351758 4.536181 3.879352 3.918832 2.970190 3.073681 5.955701 6.793397 6.294976 8.117205 7.827015 7.403800 2.620072 1.541499 6.021848 4.605555 9.420330 0.000000 6.187322 2.839486 7.367520 5.031123 4.443059 4.132917 4.239925 7.246725 6.997393 8.549774 9.357452 8.155781 9.512395 4.733052 6.189415 1.418503 2.549604 10.625042 6.566668 0.000000 8.051820 3.654453 9.069334 6.511515 6.189375 5.455011 4.877803 8.987093 8.729414 10.185558 10.894663 9.757666 11.071158 5.873710 7.082768 1.416830 2.541124 12.062283 7.056394 2.444496 0.000000 7.279324 4.207055 8.529470 6.294134 5.583442 5.438466 5.637789 8.305344 7.936571 9.656900 10.326490 9.048412 10.579503 6.106661 7.578023 2.455350 3.846110 11.548644 7.951034 1.412130 2.820931 0.000000 8.921177 4.799891 10.037682 7.534171 7.052415 6.500227 6.135823 9.865488 9.505250 11.135855 11.744510 10.522593 12.006248 7.030222 8.325297 2.458281 3.843392 12.891117 8.360090 2.826272 1.413620 2.444919 0.000000 8.585690 5.025209 9.801252 7.444677 6.797887 6.496960 6.457487 9.564853 9.153611 10.900749 11.487601 10.203184 11.785375 7.132675 8.544619 2.842475 4.356497 12.656264 8.756678 2.452262 2.449315 1.415039 1.413742 0.000000 2.979221 4.804312 4.473512 2.998536 4.910179 5.201176 4.858518 2.184300 1.095326 3.452836 3.459561 2.182121 3.924528 4.417314 5.379419 6.642921 6.258901 4.733214 6.848668 6.089767 7.897637 6.946842 8.582572 8.163376 0.000000 2.926497 6.921093 2.398806 4.010422 5.467952 5.802984 6.031773 2.162449 3.442433 1.096281 3.471086 3.925719 2.201857 4.913577 4.565934 9.161793 8.203909 4.756832 5.935371 8.908501 10.520889 10.065084 11.520318 11.317937 4.340263 0.000000 5.024166 6.782694 6.173699 5.050371 7.311102 7.486591 6.686415 3.420130 2.171006 3.926538 2.181632 1.096665 3.437749 6.439478 7.103759 8.684063 8.258285 2.754092 8.596467 8.259273 9.804712 9.039428 10.478733 10.130975 2.506416 5.022318 0.000000 5.012077 8.431615 4.904196 5.725645 7.719197 7.937401 7.596946 3.417359 3.925648 2.172619 2.178332 3.437125 1.096353 6.807111 6.525985 10.751994 9.831948 2.761005 7.905210 10.530289 12.035895 11.627466 13.012296 12.828223 5.020878 2.536610 4.345050 0.000000 3.746848 4.177918 4.098153 3.748000 1.052732 1.896468 4.219070 5.570690 6.202001 6.519017 8.357710 7.604008 7.863946 3.249461 4.041676 4.924105 4.478395 9.864446 4.446911 4.465812 6.212393 5.466199 6.964140 6.646702 5.800040 6.355970 8.247983 8.671600 0.000000 3.836932 4.110635 3.671003 2.652033 4.145552 3.424631 2.676778 4.241102 5.006428 4.475093 6.049213 5.854199 5.412220 2.145693 1.107453 6.359278 4.990056 7.286996 2.190920 6.741454 7.512866 8.135990 8.788785 9.066063 5.251081 4.314570 6.637581 5.937087 5.043471 0.000000 3.007581 4.589302 2.366515 2.661935 3.086276 2.783529 3.406727 4.039546 5.112822 4.293010 6.381747 6.183823 5.532329 2.152826 1.106939 6.615634 5.392423 7.771949 2.200218 6.738676 7.889458 8.079173 9.062393 9.149393 5.347076 3.850897 7.084463 6.053560 3.883650 1.775176 0.000000 5.806745 2.111125 6.432383 4.303874 3.683584 2.635111 2.555913 7.009647 7.212073 8.014609 9.279337 8.395343 9.090393 3.203972 4.162365 2.184406 1.106570 10.604170 3.984522 3.003701 3.163294 4.289186 4.402165 4.859764 6.654588 8.098313 8.783104 9.940811 3.826031 4.802960 4.938878 0.000000 6.678630 2.135017 7.441765 4.855625 5.115105 4.009420 2.689844 7.487635 7.451029 8.473730 9.343729 8.434225 9.344785 3.958028 4.868066 2.177036 1.106666 10.512715 4.756272 3.449842 2.668396 4.619921 4.073575 4.873538 6.877511 8.709491 8.666580 10.197002 5.456692 5.144820 5.839185 1.800747 0.000000 6.707849 9.526765 7.013321 7.165652 9.433499 9.606952 8.901436 4.857021 4.642480 4.078211 2.180659 3.467614 2.670301 8.391789 8.361805 11.760496 10.990940 1.103233 9.782671 11.504649 12.946932 12.471958 13.821040 13.603528 5.609131 4.792532 3.816136 2.418610 10.415548 7.663372 8.080321 11.312278 11.283471 0.000000 6.698037 8.639252 7.290419 6.687301 9.196318 9.201188 8.123534 4.839722 4.252632 4.451966 2.175767 2.942482 3.220532 7.894422 8.036893 10.807201 10.087486 1.106933 9.437221 10.644031 11.888690 11.584797 12.746370 12.608354 5.036439 5.351123 2.940077 3.420356 10.214616 7.260029 7.987711 10.553033 10.279179 1.783341 0.000000 6.704589 9.219506 7.394073 7.109779 9.360305 9.596807 8.867249 4.855075 4.168272 4.557230 2.180184 2.808678 3.352993 8.464550 8.758177 11.268270 10.706656 1.105326 10.249033 10.882466 12.410568 11.698455 13.140140 12.811513 4.909422 5.500039 2.687389 3.629381 10.313677 8.148987 8.557415 11.146589 11.057083 1.786572 1.778706 0.000000 4.395960 2.016136 5.126434 2.412396 4.219557 3.289238 1.036015 4.706352 4.773547 5.509725 6.343422 5.638083 6.270476 2.061965 2.819960 4.335795 3.109389 7.511782 3.603612 4.843813 5.397473 6.189230 6.637018 6.978200 4.531341 5.815230 6.049695 7.074513 5.084865 2.594603 3.734280 3.479463 3.175626 8.202733 7.307267 8.172780 0.000000 5.086558 4.570011 4.642510 4.257087 3.535820 2.696555 3.541380 6.388640 7.267152 6.811953 8.769722 8.412067 8.026967 2.936352 2.200640 5.917445 4.626537 10.140487 1.103621 6.375844 6.952254 7.702256 8.184264 8.517499 7.240744 6.394419 9.189949 8.558555 3.825285 3.115124 2.546781 3.797241 4.928433 10.511801 10.236879 10.918971 4.280283 0.000000 5.590059 3.978175 5.429112 4.200625 4.426219 3.272982 2.748767 6.502846 7.162208 6.936760 8.528466 8.150958 7.956986 2.864425 2.194059 5.506282 4.025772 9.776036 1.103413 6.261096 6.399042 7.644126 7.757991 8.306835 7.122430 6.706170 8.819385 8.502573 4.931701 2.573010 3.117577 3.493197 3.960680 10.208903 9.681068 10.596420 3.258338 1.783116 0.000000 5.525751 5.389846 4.849411 4.655900 4.827765 4.001967 4.035432 6.397008 7.340054 6.503244 8.382702 8.272358 7.547550 3.558158 2.179934 7.098777 5.658861 9.620199 1.105150 7.670116 8.091876 9.055818 9.415665 9.849095 7.534853 6.016382 9.100272 7.904555 5.343613 2.500068 2.555351 5.048572 5.714593 9.869776 9.629520 10.518830 4.401353 1.787718 1.792674 0.000000 5.149666 2.544064 6.366559 4.162635 3.527653 3.409557 3.814576 6.269956 6.087233 7.583612 8.490457 7.311328 8.589040 4.020117 5.524447 2.172319 2.746195 9.809351 6.082658 1.094785 3.432717 2.183390 3.920881 3.447408 5.201783 7.928037 7.492821 9.607649 3.640319 6.107376 5.952074 3.048581 3.781198 10.658201 9.908825 10.069177 4.431106 5.894899 5.941422 7.177370 0.000000 8.589330 3.996077 9.503776 6.913741 6.742558 5.847935 5.000264 9.468355 9.252144 10.589075 11.296808 10.228841 11.444756 6.144703 7.190659 2.179920 2.745115 12.426447 6.997274 3.439848 1.097238 3.918103 2.177225 3.441404 8.492232 10.893598 10.292820 12.365196 6.810551 7.549341 8.089772 3.330805 2.428633 13.286421 12.177779 12.840669 5.464309 6.962300 6.206718 7.965738 4.339085 0.000000 7.254542 4.862490 8.562367 6.540024 5.718121 5.813556 6.256393 8.282453 7.876389 9.662812 10.300090 8.991292 10.580622 6.529639 8.031829 3.446433 4.723537 11.522442 8.527713 2.175741 3.916984 1.096092 3.438584 2.179350 6.853171 10.092842 8.957982 11.644465 5.550562 8.615334 8.409291 5.094798 5.580691 12.448323 11.641868 11.587954 6.789819 8.240357 8.337249 9.628873 2.514376 5.014120 0.000000 9.993895 5.754330 11.092692 8.556933 8.103154 7.503043 7.037825 10.906890 10.519071 12.165232 12.715904 11.493765 13.007327 8.010334 9.251224 3.448440 4.717131 13.822381 9.193763 3.922152 2.177564 3.439903 1.095895 2.180072 9.597099 12.556075 11.409090 14.007183 7.992367 9.685620 10.031130 5.260583 4.761783 14.764043 13.628673 14.068125 7.501752 9.025504 8.518935 10.220812 5.016717 2.503216 4.346647 0.000000 9.456476 6.086563 10.709407 8.416165 7.705641 7.497042 7.531818 10.419732 9.949282 11.780331 12.291821 10.970161 12.643079 8.169186 9.599468 3.938340 5.452302 13.431407 9.827345 3.445392 3.443166 2.182770 2.180988 1.095865 8.923416 12.224032 10.836852 13.701935 7.495075 10.129338 10.169748 5.932904 5.949611 14.400734 13.399049 13.519021 8.033338 9.556843 9.393288 10.922023 4.354371 4.346902 2.512908 2.513726 0.000000 C17H21N3O3S 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 0 326.26519999999977 AuxInfo=1/0/N:19,18,15,24,22,23,20,21,12,13,9,10,17,11,16,8,14,5,6,7,3,2,4,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.2,21.1,24.3/rA:45S3OO1ON2N2NC3C3C3C3C3C3CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s2;s1;s8;s8;;s9s11;s10s11;s4s6s7;s14;;s2s16;s11;s15;s16;s16;s20;s21;s22s23;s9;s10;s12;s13;s5;s15;s15;s17;s17;s18;s18;s18;s7;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3451302 0.0978275 0.0869328 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= 18145 NPrTT= 91517 LenC2= 14565 LenP2D= 43625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.79D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 268 268 269 269 270 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1446.15798944075 -1445.22214497346 0.935844467289 -1443.31213978416 1.910005189304 -1446.49933656290 -3.187196778738 -1446.69283590829 -0.193499345395 -1446.65206970710 0.040766201191 -1446.70881120007 -0.056741492968 -1446.75384438565 -0.045033185575 -1446.75966050647 -0.005816120827 -1446.76016485893 -0.000504352452 -1446.76042103239 -0.000256173463 -1446.76044939527 -0.000028362881 -1446.76044105179 0.000008343477 -1446.76044117345 -0.000000121659 -1446.76044107537 0.000000098078 -1446.76044126049 -0.000000185112 -1446.76044161488 -0.000000354396 -1446.76044162302 -0.000000008142 -1446.76044162316 -0.000000000140 -1446.76044162335 -0.000000000186 -1446.76044162333 0.000000000013 -1446.76044162 21 1.440530025850e+03 -7.663904810563e+03 2.640931797592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564482. 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= 42195 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= 1.82D-14 1.00D-09 XBig12= 8.77D+02 1.17D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.54D+02 3.48D+00. 135 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.27D+00 1.33D-01. 135 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 9.00D-04 3.45D-03. 99 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 9.25D-08 2.39D-05. 10 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 8.35D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.95D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 652 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.544 5.920 229.381 -1.673 -1.988 197.663 617.915 -51.138 454.059 -68.670 24.329 443.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4735.400S 2018-04-26T07:29:03.000+02:00 -88.20756 -18.79347 -18.77087 -18.75611 -14.06837 -14.05965 -14.04930 -10.01276 -9.94104 -9.93575 -9.93010 -9.92344 -9.91748 -9.91634 -9.91570 -9.91419 -9.90560 -9.90520 -9.90463 -9.90413 -9.90125 -9.90056 -9.90001 -9.87812 -7.80145 -5.82224 -5.82038 -5.81439 -0.98298 -0.95747 -0.91809 -0.89036 -0.79390 -0.78735 -0.76917 -0.72081 -0.70742 -0.68766 -0.68227 -0.67159 -0.66064 -0.65465 -0.60663 -0.60135 -0.57019 -0.56115 -0.54461 -0.52754 -0.52340 -0.51699 -0.46912 -0.46000 -0.45589 -0.44346 -0.44097 -0.42630 -0.41332 -0.41031 -0.40633 -0.39646 -0.39345 -0.38604 -0.38260 -0.37932 -0.37601 -0.37237 -0.37132 -0.36523 -0.35704 -0.34963 -0.34594 -0.33717 -0.33537 -0.32123 -0.31820 -0.31643 -0.30952 -0.30803 -0.30498 -0.29823 -0.29692 -0.29267 -0.24901 -0.23795 -0.23311 -0.22998 -0.22818 -0.22361 -0.21470 -0.21202 -0.20456 -0.18880 -0.11392 -0.10999 -0.04927 -0.04031 -0.03829 -0.03611 -0.01680 0.00907 0.01141 0.06719 0.07652 0.08559 0.08903 0.09370 0.09997 0.10453 0.10599 0.11167 0.12084 0.12876 0.13024 0.13363 0.14304 0.14498 0.14604 0.14852 0.15302 0.15770 0.16367 0.16397 0.16902 0.17278 0.17391 0.17769 0.18082 0.18957 0.19278 0.19732 0.20858 0.21555 0.22047 0.22453 0.23160 0.23649 0.24024 0.25136 0.25387 0.26101 0.26909 0.27294 0.27599 0.27744 0.29046 0.30178 0.30277 0.31149 0.31548 0.32263 0.33151 0.33273 0.34030 0.34192 0.34533 0.35224 0.35826 0.36162 0.36871 0.37041 0.37336 0.37752 0.38160 0.38982 0.39594 0.39775 0.40295 0.40651 0.40953 0.41193 0.41464 0.41816 0.42471 0.42488 0.43529 0.43694 0.44592 0.44974 0.45903 0.46717 0.47795 0.48220 0.49016 0.49260 0.49786 0.51333 0.52145 0.53329 0.55156 0.55724 0.57935 0.59149 0.60741 0.61215 0.61549 0.62282 0.62959 0.63982 0.64266 0.64917 0.65974 0.66377 0.68529 0.70136 0.71396 0.72202 0.73676 0.74718 0.75526 0.77969 0.78757 0.80589 0.81094 0.82660 0.85173 0.87658 0.88434 0.89425 0.89856 0.90821 0.91564 0.92370 0.93137 0.94445 0.95278 0.96502 0.98177 0.98892 1.00112 1.01105 1.01404 1.02757 1.03099 1.04514 1.05840 1.07376 1.08413 1.09387 1.10309 1.10533 1.12997 1.13565 1.14024 1.15215 1.16408 1.18392 1.20962 1.22449 1.22660 1.25781 1.26820 1.28243 1.31792 1.32315 1.36427 1.40218 1.43540 1.48122 1.49134 1.53626 1.69886 1.82358 5.08406 5.12703 5.22698 7.42234 22.28987 22.30768 22.47585 22.52557 22.52900 22.55616 22.56254 22.59261 22.60664 22.60895 22.64825 22.65241 22.66619 22.68266 22.68846 22.77280 22.77767 31.30953 31.46347 31.49542 41.42798 41.50435 41.56551 191.66399 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O N N N 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 0.769582 -0.260047 -0.575652 -0.410388 -0.268256 -0.043073 -0.277836 -0.183012 -0.200830 -0.217220 0.450430 -0.348140 -0.395217 0.191757 -0.380856 0.439120 -0.389335 -0.802302 -0.670856 -0.360912 -0.438119 -0.219914 -0.216806 -0.240128 0.255647 0.289748 0.236929 0.238199 0.274198 0.209160 0.268007 0.238427 0.210631 0.227359 0.237587 0.231361 0.303167 0.221428 0.231241 0.210945 0.255473 0.230615 0.224694 0.225728 0.227466 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N N N C C C C C C C C C C C C C C C C C 0.769582 -0.260047 -0.575652 -0.410388 0.005943 -0.043073 0.025331 -0.183012 0.054818 0.072529 0.450430 -0.111211 -0.157019 0.191757 0.096311 0.439120 0.059723 -0.105995 -0.007242 -0.105438 -0.207504 0.004779 0.008922 -0.012662 0.00000 -1.55639984e-01 -7.55229043e-01 -5.56813386e-01 3.61543781e+02 5.91955111e+00 2.29380636e+02 -1.67293220e+00 -1.98785988e+00 1.97663307e+02 -5.4713 -4.5486 -0.0007 0.0010 0.0015 2.4085 10.8502 15.9165 17.2619 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 10.2836 15.7891 16.9606 27.9019 36.1499 40.6718 56.8717 82.6922 89.3892 97.4739 109.2701 122.1502 131.0703 140.7695 151.2363 171.0949 187.1325 223.6805 238.3385 257.3648 265.4401 290.6651 294.4922 320.3112 339.1726 346.6368 375.3236 381.6058 402.4292 405.1964 426.9495 446.6018 472.7895 483.0716 503.4944 523.6110 585.8774 595.4314 615.4804 626.1154 637.8364 676.1442 701.4585 714.9951 721.9922 743.1005 781.5539 789.8196 821.0845 822.2667 842.2797 854.0985 855.5956 856.7053 874.0693 896.1841 916.5129 960.6437 977.3980 983.9539 984.9866 989.3213 991.0792 993.0542 994.3946 1001.9625 1007.3329 1026.8173 1036.1550 1048.3192 1053.6370 1084.5714 1086.7801 1117.6379 1122.0573 1171.4763 1178.2930 1184.9002 1186.2835 1186.7227 1219.5859 1220.9983 1284.4933 1296.0790 1313.6164 1331.0342 1348.9857 1355.8398 1374.9521 1385.4782 1392.0354 1394.8073 1395.2946 1398.3279 1438.5905 1466.2745 1468.7210 1470.6981 1474.0967 1476.0494 1476.5271 1485.4938 1490.4659 1511.4884 1586.8773 1593.7152 1599.6985 1616.5616 2979.1561 2981.6679 2990.1345 2993.6023 3039.3657 3048.5783 3058.7792 3086.7149 3089.3087 3099.2789 3116.8101 3125.8143 3126.6014 3127.3097 3139.4924 3146.5453 3149.0842 3152.8974 3154.4683 3165.8465 3386.5390 5.1643 4.6387 4.6566 4.6678 4.3708 4.2224 1.0395 3.9527 5.4334 2.6965 5.2847 4.7530 4.7161 3.5173 5.8843 2.5010 6.5772 1.6759 3.8818 5.7741 3.5197 4.5124 4.9943 4.9325 5.3445 3.7035 4.1064 4.0342 2.8229 2.8790 7.2619 6.3575 3.0075 4.7622 2.9380 3.9675 5.7728 5.0311 6.4105 6.9640 6.7768 3.4604 2.1032 3.3354 3.5821 1.5101 4.8549 1.2841 1.5662 2.9291 2.6140 2.0526 1.6603 1.3231 2.6993 3.3603 1.6099 1.3280 1.4004 4.6885 1.5308 4.1838 1.4274 1.8835 1.4733 3.7633 1.7183 2.1593 1.6262 1.5901 2.5961 1.9081 1.9205 1.2985 2.7793 1.0595 1.1472 1.1904 1.1154 1.8881 2.9421 2.3997 1.3263 1.2762 1.3648 1.3431 1.4157 1.4494 4.3005 5.9347 1.2044 1.2489 3.2843 1.2548 2.1583 1.1058 1.0450 1.0570 1.1374 2.1541 1.1574 2.1301 1.0620 4.0647 6.5878 6.1366 6.0447 6.0941 1.0378 1.0559 1.0548 1.0417 1.1074 1.1021 1.0966 1.0994 1.0991 1.1004 1.0864 1.0872 1.0881 1.0879 1.0926 1.0958 1.0753 1.0969 1.0959 1.1004 1.0749 0.0003 0.0007 0.0008 0.0021 0.0034 0.0041 0.0020 0.0159 0.0256 0.0151 0.0372 0.0418 0.0477 0.0411 0.0793 0.0431 0.1357 0.0494 0.1299 0.2253 0.1461 0.2246 0.2552 0.2982 0.3622 0.2622 0.3408 0.3461 0.2694 0.2785 0.7799 0.7471 0.3961 0.6548 0.4388 0.6409 1.1675 1.0509 1.4308 1.6085 1.6244 0.9321 0.6097 1.0046 1.1001 0.4913 1.7472 0.4719 0.6221 1.1668 1.0926 0.8822 0.7161 0.5721 1.2151 1.5901 0.7967 0.7220 0.7882 2.6744 0.8750 2.4127 0.8260 1.0944 0.8583 2.2260 1.0273 1.3413 1.0287 1.0296 1.6981 1.3224 1.3365 0.9557 2.0616 0.8566 0.9384 0.9847 0.9249 1.5667 2.5783 2.1079 1.2894 1.2631 1.3875 1.4019 1.5178 1.5698 4.7901 6.7120 1.3750 1.4315 3.7672 1.4455 2.6317 1.4008 1.3281 1.3470 1.4562 2.7651 1.4867 2.7694 1.3900 5.4713 9.7741 9.1833 9.1138 9.3831 5.4270 5.5308 5.5564 5.5005 6.0273 6.0347 6.0452 6.1717 6.1804 6.2275 6.2180 6.2586 6.2672 6.2690 6.3451 6.3923 6.2826 6.4246 6.4253 6.4979 7.2633 0.7377 0.1484 0.0740 0.2423 0.5981 0.3919 0.3578 1.2405 3.2460 1.2032 0.2444 1.7245 0.6075 4.7085 0.2061 1.3048 10.0899 0.2980 0.5904 6.1046 4.3384 2.9724 1.3399 2.3581 2.7062 29.2964 0.9375 3.8756 0.9953 0.3575 49.4431 7.7975 14.2513 44.4917 44.3945 1.0775 10.3825 26.3996 3.0849 0.7533 65.5730 22.5475 32.9284 4.3508 94.6139 70.4136 1.3880 52.9676 35.4459 10.1489 46.0954 46.4886 17.9390 16.1597 57.5505 142.0723 17.6598 0.8357 0.1405 23.5473 3.9428 4.5865 4.3110 36.6503 16.2027 4.8626 5.6088 8.2815 26.7430 16.5195 32.6404 7.4603 30.4645 11.8266 9.2417 0.6285 14.1387 16.9249 1.1365 14.9900 5.4193 3.4102 7.6491 2.5090 9.3021 4.5472 14.3276 50.5348 2.8540 3.8639 26.3519 15.1116 4.1370 13.1578 13.8632 3.4824 12.4700 13.8906 15.3822 13.4805 14.3032 8.4307 9.7745 9.3256 0.2613 0.7231 23.4098 3.8386 32.6938 38.6317 19.9773 28.0103 21.4139 4.8535 19.9432 31.9415 18.4160 24.4242 6.4060 0.7274 12.9530 9.6509 27.7291 20.1174 34.4448 9.0142 40.9129 14.2067 12.9317 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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