Gaussian 09 GINC-KIMIK2020 CBGUSER 000146095 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 323.66849999999977 0 1 AuxInfo=1/0/N:24,14,23,16,13,15,17,18,19,20,7,10,11,21,8,6,9,12,22,1,5,4,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1/rA:45ClOO1NNCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s6;s5s9;s8;s4;s12;s13s15;s11;s11;s17;s18;s1s19s20;s2s3s5;s2;s23;s6;s7;s7;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s5;s19;s20;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5402.inp" -scrdir="/scratch/" chk=000146095.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146095 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24 21 22 23 22 7 10 14 12 22 38 7 8 11 25 26 27 9 13 10 12 28 29 17 18 15 16 30 31 32 33 16 34 35 19 36 20 37 21 39 21 40 24 41 42 43 44 45 1.721 1.3697 1.4324 1.2249 1.469 1.4716 1.4622 1.3987 1.3906 1.0146 1.5469 1.5195 1.525 1.1004 1.0995 1.0978 1.4066 1.4039 1.5113 1.4022 1.0957 1.098 1.3911 1.3914 1.3945 1.3943 1.0873 1.0957 1.0957 1.096 1.3923 1.0797 1.0862 1.3948 1.0856 1.3948 1.0865 1.395 1.087 1.395 1.0869 1.514 1.0956 1.0956 1.0936 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 22 7 7 10 12 12 22 7 7 7 8 8 11 4 4 4 6 6 26 6 6 9 8 8 10 4 4 4 9 9 28 6 6 17 5 5 9 8 8 16 4 4 4 31 31 32 12 12 16 13 13 15 11 11 19 11 11 20 17 17 21 18 18 21 1 1 19 2 2 3 2 2 2 24 24 41 23 23 23 43 43 44 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 10 14 14 22 38 38 8 11 25 11 25 25 6 26 27 26 27 27 9 13 13 10 12 12 9 28 29 28 29 29 17 18 18 9 15 15 16 30 30 31 32 33 32 33 33 16 34 34 15 35 35 19 36 36 20 37 37 21 39 39 21 40 40 19 20 20 3 5 5 24 41 42 41 42 42 43 44 45 44 45 45 116.031 110.2822 110.8758 110.4688 128.5018 117.2349 114.256 112.3622 111.2262 106.2473 113.2502 105.7842 107.4403 111.1277 109.6507 110.4741 109.2648 109.6061 106.6057 120.454 120.1248 119.416 120.8684 119.523 119.5306 113.4459 105.9616 110.9883 109.3428 108.275 108.7211 119.7446 119.7353 120.5201 121.459 118.0293 120.511 120.5256 120.3443 119.13 110.5912 110.4842 112.2537 106.5983 108.3879 108.3256 120.0198 125.1078 114.8722 119.9995 119.8832 120.1172 119.7436 122.1635 118.0862 119.742 120.9286 119.3292 120.0031 119.2092 120.7874 119.9959 119.2034 120.8007 120.0059 119.9989 119.9953 123.5499 109.1798 127.2703 108.9984 109.444 109.4479 109.742 109.7449 109.449 110.9515 110.6024 110.602 108.8433 108.8538 106.8744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 23 23 22 22 22 10 10 10 14 14 14 7 7 7 14 14 14 7 7 7 10 10 10 22 22 38 38 12 12 38 38 8 8 8 11 11 11 25 25 25 7 7 11 11 25 25 7 7 8 8 25 25 6 6 13 13 6 6 9 9 8 8 8 12 12 12 8 8 10 10 6 6 18 18 6 6 17 17 5 5 9 9 8 8 30 30 12 12 34 34 11 11 36 36 11 11 37 37 17 17 39 39 18 18 40 40 2 2 2 41 41 41 42 42 42 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 23 23 23 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 3 5 24 41 42 6 26 27 6 26 27 9 28 29 9 28 29 31 32 33 31 32 33 9 15 9 15 2 3 2 3 4 26 27 4 26 27 4 26 27 9 13 9 13 9 13 17 18 17 18 17 18 10 12 10 12 16 30 16 30 4 28 29 4 28 29 5 15 5 15 19 36 19 36 20 37 20 37 16 34 16 34 15 35 15 35 13 35 13 35 21 39 21 39 21 40 21 40 1 20 1 20 1 19 1 19 43 44 45 43 44 45 43 44 45 -0.0036 179.9639 -179.995 -59.9688 59.973 64.7144 -56.1876 -173.397 -172.6056 66.4924 -50.717 -51.7728 -171.7429 70.3993 -174.6911 65.3388 -52.519 178.4205 60.6387 -60.3929 -59.0077 -176.7895 62.1789 179.7099 -0.004 -1.3338 178.9523 179.9999 -0.0341 1.0177 -179.0162 -45.2681 75.8607 -167.6606 82.8804 -155.9909 -39.5122 -160.4985 -39.3698 77.1089 15.0358 -165.8011 -112.0384 67.1247 130.5466 -50.2903 -90.0535 89.9971 37.6154 -142.334 154.0577 -25.8917 -3.3938 179.8346 177.4372 0.6656 -179.3014 0.6913 -0.1296 179.8631 21.3882 139.4168 -102.279 -161.8404 -43.8118 74.4924 179.4127 -0.8804 2.5974 -177.6957 -179.9422 1.021 0.0067 -179.03 179.9413 -0.1793 -0.0077 179.8717 -179.7328 0.0722 0.5504 -179.6446 -0.2037 179.9194 179.8034 -0.0734 -0.0048 179.8717 -179.829 0.0475 -0.0122 -179.8046 179.0636 -0.7289 0.0141 179.971 -179.8672 0.0897 179.9839 0.0187 -0.227 179.8078 -179.9848 -0.0196 0.0589 -179.9758 -179.994 -59.1024 59.1014 60.164 -178.9444 -60.7406 -60.1456 60.7459 178.9498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 270 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= 14906 LenP2D= 46334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.76D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00466 0.00581 0.00752 0.00907 0.01053 0.01195 0.01292 0.01402 0.01469 0.01549 0.01610 0.01791 0.01832 0.02019 0.02090 0.02098 0.02101 0.02150 0.02157 0.02157 0.02161 0.02166 0.02170 0.02172 0.02179 0.02185 0.02191 0.02202 0.03758 0.04548 0.04889 0.05285 0.05466 0.05550 0.05689 0.05824 0.05896 0.06220 0.06716 0.06748 0.07084 0.07553 0.08747 0.08961 0.09969 0.10776 0.11113 0.13570 0.13794 0.15079 0.15572 0.15894 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16008 0.16034 0.16099 0.16232 0.18315 0.18871 0.20409 0.22001 0.22086 0.22130 0.22932 0.23382 0.23702 0.24040 0.24690 0.24818 0.25001 0.25036 0.25212 0.25642 0.27205 0.29026 0.29328 0.30105 0.30534 0.31251 0.32000 0.33681 0.33706 0.33906 0.33965 0.34105 0.34156 0.34166 0.34171 0.34179 0.34212 0.34245 0.34354 0.34421 0.34541 0.35141 0.35166 0.35213 0.35237 0.35300 0.35400 0.35831 0.36113 0.39160 0.39599 0.41507 0.42126 0.42381 0.42741 0.44902 0.45264 0.45879 0.46144 0.46297 0.46513 0.46685 0.46881 0.46954 0.50056 0.50678 0.60567 0.92882 RFO step: Lambda=-4.45948647D-08. 1 2 0.00083525 0.00000027 0.00000015 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.45600 2.66644 2.81593 2.37237 2.78662 2.78200 2.78332 2.69314 2.62044 1.92938 2.93307 2.89637 2.89543 2.09594 2.11901 2.08708 2.67653 2.67881 2.88295 2.70440 2.09895 2.13286 2.68168 2.67918 2.67566 2.65957 2.07138 2.08868 2.08565 2.11574 2.66578 2.06260 2.06999 2.66860 2.06650 2.67211 2.07353 2.66139 2.06744 2.65813 2.06702 2.88263 2.08858 2.08825 2.08852 2.08523 2.08532 2.00948 1.95050 1.99034 1.96280 2.23389 2.06334 1.98574 1.92828 1.94733 1.86347 1.97770 1.87371 1.86709 1.92095 1.94832 1.89672 1.90513 1.91487 1.87721 2.11648 2.07588 2.09066 2.11292 2.07985 2.09040 1.96609 1.87168 1.93955 1.91816 1.90342 1.86188 2.12188 2.09330 2.06751 2.05208 2.12407 2.10702 2.10243 2.08025 2.10049 1.91495 1.91258 1.97834 1.88442 1.88293 1.88812 2.07993 2.08669 2.11656 2.10574 2.09682 2.08058 2.11215 2.08106 2.08993 2.11921 2.08933 2.07464 2.07444 2.10845 2.10029 2.06717 2.11226 2.10375 2.07937 2.07794 2.12587 2.16613 1.87450 2.24255 1.86214 1.89292 1.89417 1.96199 1.96285 1.88759 1.91445 1.93624 1.93726 1.89080 1.89040 1.89346 -0.00492 3.13853 3.10616 -1.05969 0.98710 1.18148 -0.93689 -3.00441 -2.85142 1.31339 -0.75413 -0.84026 -2.95287 1.30163 -3.10498 1.06559 -0.96309 3.05699 0.99084 -1.12015 -0.98213 -3.04829 1.12391 3.06990 -0.07801 -0.09551 3.03977 3.12806 -0.01157 0.00939 -3.13023 -0.84687 1.29709 -2.93315 1.36992 -2.76930 -0.71636 -2.87899 -0.73503 1.31791 0.25801 -2.86385 -1.94185 1.21948 2.28376 -0.83810 -1.30867 1.79863 0.88102 -2.29487 2.94245 -0.23344 0.05057 -3.08485 -3.11092 0.03684 3.11229 -0.03458 -0.00987 3.12645 0.22630 2.31216 -1.93570 -2.92150 -0.83564 1.19968 3.09547 -0.03988 -0.04004 3.10780 3.10044 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0.00002 0.00005 -0.00004 0.00014 -0.00013 -0.00006 -0.00001 -0.00017 0.00001 0.00006 0.00007 0.00004 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00008 -0.00002 -0.00005 -0.00007 0.00014 0.00008 -0.00003 -0.00007 0.00011 0.00006 -0.00011 0.00005 0.00004 -0.00002 -0.00002 -0.00006 -0.00005 -0.00007 0.00002 0.00008 0.00009 -0.00001 0.00008 -0.00006 -0.00003 -0.00002 0.00005 -0.00005 0.00000 0.00005 -0.00005 -0.00001 0.00006 -0.00008 0.00003 0.00004 -0.00008 0.00005 0.00003 -0.00007 -0.00008 0.00015 0.00001 -0.00001 0.00000 -0.00005 -0.00006 -0.00004 0.00001 0.00004 0.00009 0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00020 0.00027 -0.00040 -0.00046 -0.00040 0.00024 0.00028 0.00032 -0.00039 -0.00036 -0.00031 -0.00051 -0.00037 -0.00042 0.00019 0.00034 0.00029 0.00081 0.00085 0.00082 0.00011 0.00016 0.00013 -0.00065 -0.00070 -0.00030 -0.00035 0.00035 0.00042 0.00002 0.00009 0.00027 0.00009 0.00022 0.00050 0.00033 0.00045 0.00043 0.00025 0.00038 -0.00055 -0.00036 -0.00074 -0.00054 -0.00065 -0.00046 0.00001 0.00021 0.00019 0.00038 0.00006 0.00026 0.00029 0.00024 0.00009 0.00004 -0.00017 -0.00016 0.00002 0.00003 0.00032 0.00019 0.00033 0.00037 0.00024 0.00038 -0.00011 -0.00005 -0.00016 -0.00010 0.00010 0.00017 -0.00009 -0.00002 -0.00008 -0.00012 0.00011 0.00007 0.00006 0.00007 0.00001 0.00002 -0.00007 -0.00005 -0.00008 -0.00006 0.00006 0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00006 -0.00009 -0.00005 -0.00004 -0.00001 -0.00001 0.00004 0.00005 0.00008 0.00008 -0.00003 -0.00003 -0.00003 -0.00004 -0.00008 -0.00006 -0.00008 0.00002 0.00004 0.00002 -0.00014 -0.00011 -0.00014 3.45622 2.66650 2.81601 2.37232 2.78684 2.78214 2.78349 2.69316 2.62035 1.92937 2.93307 2.89638 2.89545 2.09593 2.11892 2.08705 2.67654 2.67880 2.88289 2.70432 2.09891 2.13277 2.68162 2.67915 2.67562 2.65956 2.07137 2.08864 2.08563 2.11565 2.66576 2.06259 2.06998 2.66864 2.06648 2.67212 2.07350 2.66132 2.06740 2.65808 2.06699 2.88259 2.08854 2.08821 2.08851 2.08521 2.08531 2.00940 1.95027 1.99005 1.96268 2.23389 2.06326 1.98583 1.92831 1.94737 1.86344 1.97783 1.87359 1.86702 1.92094 1.94815 1.89673 1.90520 1.91494 1.87726 2.11652 2.07587 2.09063 2.11291 2.07984 2.09042 1.96601 1.87166 1.93950 1.91810 1.90357 1.86196 2.12184 2.09324 2.06762 2.05214 2.12396 2.10707 2.10247 2.08023 2.10047 1.91489 1.91253 1.97827 1.88443 1.88301 1.88821 2.07992 2.08676 2.11650 2.10571 2.09680 2.08063 2.11210 2.08106 2.08998 2.11916 2.08932 2.07471 2.07436 2.10848 2.10033 2.06709 2.11231 2.10378 2.07929 2.07786 2.12602 2.16615 1.87449 2.24254 1.86209 1.89287 1.89413 1.96199 1.96289 1.88769 1.91449 1.93626 1.93727 1.89078 1.89038 1.89343 -0.00472 3.13880 3.10575 -1.06015 0.98670 1.18172 -0.93661 -3.00409 -2.85181 1.31304 -0.75444 -0.84077 -2.95324 1.30121 -3.10478 1.06593 -0.96280 3.05780 0.99169 -1.11933 -0.98202 -3.04813 1.12403 3.06925 -0.07871 -0.09581 3.03942 3.12841 -0.01115 0.00941 -3.13015 -0.84660 1.29718 -2.93293 1.37042 -2.76898 -0.71590 -2.87857 -0.73478 1.31829 0.25746 -2.86421 -1.94258 1.21894 2.28310 -0.83856 -1.30866 1.79883 0.88120 -2.29449 2.94251 -0.23318 0.05086 -3.08461 -3.11083 0.03688 3.11211 -0.03474 -0.00985 3.12648 0.22662 2.31236 -1.93537 -2.92113 -0.83539 1.20006 3.09536 -0.03993 -0.04019 3.10770 3.10054 -0.03031 -0.00744 -3.13829 -3.10377 0.03963 0.00477 -3.13501 -3.11973 0.02433 0.01530 -3.12382 -0.01529 3.13647 3.13162 0.00019 0.01243 -3.13923 -3.13167 -0.00015 0.00466 -3.14000 3.13546 -0.00921 0.00061 -3.13811 3.14040 0.00169 3.13769 0.00095 -0.00084 -3.13758 -3.14029 -0.00355 -0.00156 3.13518 3.13900 -1.05593 1.05062 1.06628 -3.12866 -1.02210 -1.06940 1.01885 3.12541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.003256 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.878791e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24 21 22 23 22 7 10 14 12 22 38 7 8 11 25 26 27 9 13 10 12 28 29 17 18 15 16 30 31 32 33 16 34 35 19 36 20 37 21 39 21 40 24 41 42 43 44 45 1.8288 1.411 1.4901 1.2554 1.4746 1.4722 1.4729 1.4251 1.3867 1.021 1.5521 1.5327 1.5322 1.1091 1.1213 1.1044 1.4164 1.4176 1.5256 1.4311 1.1107 1.1287 1.4191 1.4178 1.4159 1.4074 1.0961 1.1053 1.1037 1.1196 1.4107 1.0915 1.0954 1.4122 1.0935 1.414 1.0973 1.4083 1.094 1.4066 1.0938 1.5254 1.1052 1.1051 1.1052 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 22 7 7 10 12 12 22 7 7 7 8 8 11 4 4 4 6 6 26 6 6 9 8 8 10 4 4 4 9 9 28 6 6 17 5 5 9 8 8 16 4 4 4 31 31 32 12 12 16 13 13 15 11 11 19 11 11 20 17 17 21 18 18 21 1 1 19 2 2 3 2 2 2 24 24 41 23 23 23 43 43 44 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 10 14 14 22 38 38 8 11 25 11 25 25 6 26 27 26 27 27 9 13 13 10 12 12 9 28 29 28 29 29 17 18 18 9 15 15 16 30 30 31 32 33 32 33 33 16 34 34 15 35 35 19 36 36 20 37 37 21 39 39 21 40 40 19 20 20 3 5 5 24 41 42 41 42 42 43 44 45 44 45 45 115.1347 111.7554 114.0382 112.46 127.9927 118.2205 113.7745 110.4825 111.5735 106.769 113.3137 107.3559 106.9762 110.0621 111.6303 108.6743 109.156 109.7142 107.5565 121.2652 118.9392 119.786 121.0611 119.1669 119.771 112.6484 107.2394 111.1281 109.9027 109.0582 106.6778 121.5746 119.9374 118.4597 117.5754 121.7002 120.7233 120.4606 119.1897 120.349 109.7185 109.5829 113.3505 107.9691 107.8837 108.1812 119.1714 119.5583 121.2702 120.65 120.1389 119.2085 121.0171 119.2359 119.7442 121.4216 119.71 118.8683 118.8567 120.8054 120.3376 118.4403 121.0234 120.5361 119.1389 119.0572 121.8033 124.1104 107.4011 128.4884 106.6927 108.4565 108.528 112.4136 112.4633 108.1511 109.6899 110.9383 110.9969 108.3346 108.312 108.4873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 23 23 22 22 22 10 10 10 14 14 14 7 7 7 14 14 14 7 7 7 10 10 10 22 22 38 38 12 12 38 38 8 8 8 11 11 11 25 25 25 7 7 11 11 25 25 7 7 8 8 25 25 6 6 13 13 6 6 9 9 8 8 8 12 12 12 8 8 10 10 6 6 18 18 6 6 17 17 5 5 9 9 8 8 30 30 12 12 34 34 11 11 36 36 11 11 37 37 17 17 39 39 18 18 40 40 2 2 2 41 41 41 42 42 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 22 22 23 23 23 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 3 5 24 41 42 6 26 27 6 26 27 9 28 29 9 28 29 31 32 33 31 32 33 9 15 9 15 2 3 2 3 4 26 27 4 26 27 4 26 27 9 13 9 13 9 13 17 18 17 18 17 18 10 12 10 12 16 30 16 30 4 28 29 4 28 29 5 15 5 15 19 36 19 36 20 37 20 37 16 34 16 34 15 35 15 35 13 35 13 35 21 39 21 39 21 40 21 40 1 20 1 20 1 19 1 19 43 44 45 43 44 45 43 44 -0.2819 179.8246 177.9697 -60.716 56.5564 67.6938 -53.6798 -172.1403 -163.3745 75.2519 -43.2086 -48.1433 -169.1871 74.5777 -177.9021 61.0541 -55.1811 175.1528 56.7709 -64.1801 -56.2721 -174.654 64.395 175.8921 -4.4695 -5.4725 174.1659 179.2244 -0.663 0.5383 -179.3491 -48.522 74.3178 -168.0571 78.4908 -158.6694 -41.0442 -164.9541 -42.1143 75.5108 14.7828 -164.0865 -111.2596 69.8712 130.8497 -48.0196 -74.9811 103.0537 50.4786 -131.4865 168.5899 -13.3753 2.8975 -176.7489 -178.2427 2.1109 178.3208 -1.9812 -0.5655 179.1325 12.9662 132.4773 -110.9077 -167.3895 -47.8784 68.7366 177.3572 -2.2849 -2.2939 178.0641 177.6421 -1.7465 -0.4208 -179.8094 -177.8285 2.2772 0.2672 -179.6272 -178.7508 1.3899 0.8763 -178.983 -0.872 179.7091 179.4335 0.0146 0.7092 -179.8665 -179.4339 -0.0096 0.2662 -179.9077 179.6517 -0.5222 0.0374 -179.7978 179.9326 0.0974 179.7742 0.052 -0.0527 -179.7749 -179.9237 -0.2013 -0.0877 179.6348 179.8561 -60.4974 60.2007 61.0921 -179.2614 -58.5633 -61.2641 58.3825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.66849999999977 AuxInfo=1/0/N:24,14,23,16,13,15,17,18,19,20,7,10,11,21,8,6,9,12,22,1,5,4,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1/rA:45ClOO1NNCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s6;s5s9;s8;s4;s12;s13s15;s11;s11;s17;s18;s1s19s20;s2s3s5;s2;s23;s6;s7;s7;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s5;s19;s20;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.542775 0.000000 10.985466 2.287077 0.000000 7.050086 6.145037 6.567105 0.000000 9.590850 2.249703 2.344549 4.297545 0.000000 6.028412 7.194735 6.805422 2.487812 4.983706 0.000000 6.745310 7.116805 7.210885 1.469015 5.082637 1.546930 0.000000 6.773210 5.967234 5.342486 2.861561 3.718079 1.519493 2.547633 0.000000 7.645919 4.663266 4.395008 2.493846 2.443290 2.540433 2.850279 1.406561 0.000000 7.974467 4.753051 5.179649 1.471599 2.880211 2.953125 2.412958 2.538415 1.511259 0.000000 4.503447 8.093524 7.632954 3.213215 5.912331 1.524966 2.535089 2.542396 3.569588 3.966197 0.000000 8.553791 3.613116 3.005430 3.770190 1.398657 3.824235 4.243935 2.426634 1.402248 2.517781 4.750562 0.000000 6.935534 6.365087 5.224690 4.256987 4.185196 2.533977 3.847094 1.403897 2.426735 3.820071 3.178292 2.787107 0.000000 7.890145 6.646123 7.480969 1.462239 5.139717 3.788056 2.413925 4.287512 3.776211 2.410129 4.426354 4.918500 5.690288 0.000000 8.673480 4.254108 2.819266 4.908259 2.394557 4.322920 5.123568 2.803500 2.428254 3.805392 5.111498 1.394482 2.413256 6.173129 0.000000 7.918897 5.640557 4.131972 5.103342 3.675268 3.819723 4.964664 2.429680 2.803013 4.313367 4.461032 2.413686 1.394270 6.496064 1.392325 0.000000 4.000114 7.738176 7.297559 3.450208 5.679649 2.522991 3.353051 2.942846 3.652017 4.072515 1.391059 4.633299 3.483912 4.662032 4.987497 4.496163 0.000000 4.000026 9.462991 8.947586 4.297662 7.265623 2.523149 3.352653 3.742032 4.880084 5.215451 1.391384 6.069078 4.167568 5.308542 6.331404 5.510336 2.415956 0.000000 2.703458 8.856919 8.377057 4.657169 6.892742 3.806610 4.575330 4.296089 5.008588 5.384957 2.409514 5.893041 4.636415 5.704073 6.137743 5.573437 1.394814 2.789682 0.000000 2.703383 10.397889 9.847944 5.315647 8.248783 3.806774 4.575096 4.878481 5.963641 6.294003 2.409787 7.077819 5.169912 6.243677 7.272187 6.419693 2.789817 1.394826 2.416096 0.000000 1.720959 10.127440 9.593815 5.464931 8.087239 4.307453 5.077238 5.101695 6.016730 6.364981 2.782488 7.003112 5.365941 6.415655 7.188796 6.447008 2.416049 2.415991 1.394955 1.394978 0.000000 10.670633 1.369678 1.224874 5.675499 1.390567 6.292485 6.466424 4.937644 3.767666 4.257927 7.177459 2.512271 5.146174 6.452390 2.923124 4.315348 6.858162 8.530212 7.995795 9.469151 9.233085 0.000000 12.753299 1.432367 2.688442 7.575075 3.576307 8.558891 8.538051 7.270237 6.018718 6.183762 9.433980 4.861485 7.521701 8.052225 5.247324 6.632608 9.026216 10.805497 10.093086 11.711497 11.389279 2.376903 0.000000 13.679340 2.399086 4.178569 8.197128 4.636372 9.512874 9.281744 8.343416 7.007392 6.881579 10.395597 6.011225 8.761516 8.425839 6.593005 7.985308 9.974153 11.770404 11.025273 12.673522 12.333918 3.670102 1.513951 0.000000 6.443930 7.866780 7.331457 3.377507 5.649973 1.100357 2.134539 2.104579 3.266523 3.768884 2.131230 4.433369 2.705603 4.536615 4.742963 4.041622 3.364162 2.599248 4.512340 3.974908 4.754315 6.908188 9.201266 10.199901 0.000000 7.750475 7.110886 7.251396 2.110287 5.153665 2.173549 1.099525 2.920377 3.105846 2.627570 3.442993 4.390607 4.137605 2.716444 5.273580 5.170455 4.369423 4.128982 5.622674 5.437971 6.070832 6.499529 8.512120 9.228394 2.327143 0.000000 6.363178 8.120465 8.275451 2.119259 6.126164 2.176636 1.097771 3.478549 3.902458 3.371606 2.628684 5.303579 4.685383 2.604069 6.154171 5.898305 3.531936 3.048159 4.523737 4.157072 4.782006 7.514968 9.548750 10.234108 2.576891 1.761804 0.000000 8.251225 4.176646 4.929987 2.062294 2.623191 3.859762 3.330143 3.340791 2.140436 1.095727 4.634652 2.705167 4.510751 2.645749 4.062508 4.797256 4.435491 5.935144 5.629910 6.873840 6.744211 3.894358 5.593205 6.174305 4.768952 3.650088 4.164287 0.000000 8.923683 4.709276 5.299302 2.128104 3.049322 3.499664 2.763758 3.118067 2.128451 1.098037 4.735238 2.895052 4.325571 2.620111 4.167980 4.746886 5.044314 5.881296 6.383798 7.063888 7.278768 4.336999 6.112710 6.728790 4.079971 2.521513 3.716126 1.782871 0.000000 6.533349 7.443950 6.209389 4.897212 5.272157 2.741725 4.228646 2.166885 3.416394 4.701856 3.090496 3.874292 1.087279 6.320520 3.392526 2.145247 3.578529 3.756036 4.545051 4.686132 5.023580 6.206841 8.577762 9.837955 2.607131 4.539291 4.889804 5.452195 5.199269 0.000000 8.303894 6.220206 7.311361 2.113230 4.998722 4.592488 3.372357 4.857839 4.102076 2.660187 5.130563 5.038199 6.229223 1.095723 6.365251 6.871791 5.100181 6.111849 6.066653 6.938906 6.918964 6.210606 7.578817 7.813996 5.442517 3.713882 3.623536 2.426408 2.932478 6.958167 0.000000 7.455886 7.693740 8.478515 2.111869 6.150272 4.065145 2.677460 4.867584 4.597277 3.369114 4.419427 5.827074 6.247915 1.095678 7.012886 7.191684 4.696307 5.070803 5.550874 5.871182 6.084345 7.476703 9.097331 9.454001 4.762107 3.119118 2.396344 3.618114 3.655174 6.739845 1.756993 0.000000 8.789831 6.729631 7.644393 2.133796 5.321431 4.173055 2.702004 4.638345 4.091244 2.710259 5.067365 5.172213 6.021987 1.095964 6.436493 6.795697 5.499729 5.879902 6.619069 6.938241 7.263474 6.597422 8.114582 8.433069 4.724125 2.544270 2.945404 3.096337 2.452702 6.659549 1.777462 1.776729 0.000000 9.501017 4.037462 2.132296 5.902406 2.695671 5.398992 6.186405 3.880126 3.436853 4.714633 6.143971 2.200453 3.354490 7.110834 1.079660 2.090155 5.935666 7.349845 7.006267 8.238770 8.087820 2.671415 4.775438 6.221665 5.785579 6.298992 7.225124 4.832618 5.004178 4.230017 7.214476 7.989912 7.349212 0.000000 8.277894 6.322069 4.522278 6.159701 4.546066 4.685429 5.938317 3.412007 3.889190 5.399485 5.184046 3.398920 2.152407 7.565858 2.153145 1.086182 5.203681 6.090421 6.129208 6.898044 6.915357 4.958125 7.159563 8.585445 4.768675 6.129745 6.824680 5.863623 5.808624 2.464735 7.950995 8.232994 7.862151 2.391774 0.000000 4.836493 6.747454 6.380218 3.139876 4.769937 2.755574 3.442894 2.680425 3.015250 3.463506 2.172912 3.841262 3.302982 4.395510 4.293847 4.064129 1.085648 3.412169 2.133068 3.874952 3.386536 5.906276 8.014945 8.950174 3.745839 4.412914 3.866480 3.641237 4.513520 3.701686 4.652666 4.634448 5.258861 5.197087 4.857753 0.000000 4.850619 9.914998 9.398504 4.638212 7.696202 2.734461 3.427312 4.071082 5.258507 5.552676 2.161128 6.481760 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0.51705 0.23335 0.51795 0.25551 0.51804 0.25594 0.51159 0.27065 0.51276 0.25926 0.51270 0.25872 -2.4914 -3.7952 -1.2561 4.7105 -143.5183 -145.2532 -145.8317 4.8604 -17.4403 1.0005 1.3494 -0.3855 -0.9639 4.8604 -17.4403 1.0005 -299.9490 -15.5462 -43.7806 -22.7588 -53.2470 -40.6051 -42.0200 1.6323 -28.1838 -2.2568 -12418.5061 -2001.8201 -1419.6806 -152.0619 -864.6283 -159.7726 -95.5852 -273.0844 -34.3184 -2732.8250 -2444.9918 -581.0725 -15.0152 -83.2045 -58.2446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.66849999999977 AuxInfo=1/0/N:24,14,23,16,13,15,17,18,19,20,7,10,11,21,8,6,9,12,22,1,5,4,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1/rA:45ClOO1NNCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s6;s5s9;s8;s4;s12;s13s15;s11;s11;s17;s18;s1s19s20;s2s3s5;s2;s23;s6;s7;s7;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s5;s19;s20;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.803494 0.000000 11.325079 2.356644 0.000000 7.094818 6.087413 6.602278 0.000000 9.853010 2.254805 2.380283 4.296020 0.000000 6.183447 7.202287 6.912147 2.480689 5.011647 0.000000 6.879422 7.028959 7.245557 1.474615 5.046545 1.552114 0.000000 6.967039 5.988277 5.443103 2.841827 3.739160 1.532696 2.534381 0.000000 7.838671 4.652224 4.452426 2.494876 2.442824 2.570713 2.841993 1.416358 0.000000 8.053443 4.663548 5.192264 1.472169 2.849463 2.999691 2.439472 2.561877 1.525590 0.000000 4.652002 8.130659 7.756241 3.167444 5.964779 1.532196 2.550597 2.560390 3.597483 3.959597 0.000000 8.820438 3.648667 3.048515 3.813179 1.425150 3.874405 4.257088 2.455571 1.431105 2.558054 4.817692 0.000000 7.177774 6.453615 5.375615 4.250753 4.242739 2.541908 3.840517 1.417564 2.451598 3.858774 3.209081 2.818443 0.000000 7.754208 6.578807 7.524338 1.472867 5.160500 3.806539 2.472503 4.304460 3.813383 2.448137 4.338311 4.996596 5.718071 0.000000 8.985292 4.386022 2.949202 4.957480 2.481228 4.376988 5.146333 2.845235 2.474524 3.864785 5.193081 1.415897 2.448462 6.258812 0.000000 8.207846 5.778721 4.304218 5.118896 3.756303 3.843965 4.966782 2.452141 2.834696 4.359905 4.513997 2.437597 1.407385 6.547498 1.410671 0.000000 4.112837 7.867544 7.568426 3.260890 5.840147 2.576510 3.277197 3.095475 3.758162 3.987066 1.419084 4.841949 3.753487 4.315624 5.288233 4.809928 0.000000 4.109467 9.506961 9.027127 4.391523 7.312464 2.554573 3.506054 3.726033 4.913719 5.298010 1.417760 6.102773 4.075738 5.403383 6.322156 5.431897 2.437491 0.000000 2.799357 9.029295 8.682580 4.507479 7.086080 3.875876 4.539369 4.450822 5.129230 5.316923 2.464402 6.121471 4.909280 5.347568 6.462155 5.907111 1.412162 2.822629 0.000000 2.796793 10.503054 9.992113 5.394136 8.354117 3.865866 4.713773 4.917509 6.038012 6.371734 2.469770 7.171446 5.164233 6.270790 7.341388 6.429630 2.831485 1.414020 2.459680 0.000000 1.828838 10.266243 9.815633 5.415542 8.231312 4.354689 5.109953 5.184297 6.100923 6.353341 2.823165 7.154642 5.491868 6.222668 7.379093 6.614053 2.428443 2.423328 1.408348 1.406620 0.000000 10.950762 1.411020 1.255402 5.660338 1.386677 6.331208 6.430798 4.974397 3.770895 4.214129 7.238920 2.527231 5.233512 6.447994 3.026143 4.433533 7.040947 8.573982 8.215625 9.575355 9.393223 0.000000 13.081390 1.490126 2.765356 7.570848 3.631227 8.634718 8.513235 7.359240 6.068922 6.151324 9.537289 4.945265 7.682192 8.027224 5.428578 6.838562 9.227776 10.908106 10.338195 11.876954 11.596105 2.449000 0.000000 13.958778 2.419341 4.257152 8.126357 4.661967 9.516115 9.171119 8.373192 7.006180 6.785004 10.436627 6.066443 8.871580 8.320601 6.749792 8.155577 10.096166 11.829485 11.197601 12.797914 12.487120 3.726412 1.525421 0.000000 6.586878 7.890668 7.467741 3.397371 5.689923 1.109124 2.152339 2.143250 3.319027 3.861766 2.137789 4.492102 2.720790 4.609322 4.798055 4.066805 3.443324 2.582780 4.598690 3.993847 4.791819 6.967287 9.298721 10.214352 0.000000 7.916098 6.951172 7.233309 2.156600 5.054343 2.192867 1.121334 2.897447 3.071240 2.681454 3.483033 4.352193 4.110730 2.893407 5.243112 5.133997 4.340898 4.298202 5.626984 5.598432 6.134349 6.402766 8.416723 9.034462 2.366174 0.000000 6.486227 8.028905 8.319664 2.106466 6.098879 2.187543 1.104437 3.481375 3.905087 3.381418 2.658386 5.331506 4.697058 2.597825 6.195689 5.920097 3.408526 3.276270 4.440792 4.344937 4.810331 7.485523 9.518062 10.108304 2.587429 1.795637 0.000000 8.246371 4.158392 4.947461 2.090497 2.668544 3.889435 3.371634 3.348819 2.171361 1.110716 4.586482 2.779949 4.528871 2.677508 4.134492 4.834873 4.274261 5.976204 5.472909 6.899508 6.661993 3.894359 5.610039 6.159463 4.845626 3.733851 4.184705 0.000000 9.067828 4.457859 5.253199 2.153835 2.913017 3.638154 2.846152 3.228623 2.173887 1.128663 4.816661 2.916261 4.454948 2.699351 4.243092 4.856576 5.026376 6.068046 6.373812 7.234635 7.338959 4.193257 5.930004 6.438304 4.287341 2.636291 3.770177 1.796420 0.000000 6.752362 7.547426 6.389942 4.868681 5.338706 2.721359 4.206514 2.174074 3.439771 4.733536 3.090751 3.914561 1.096127 6.321001 3.442059 2.177417 3.838668 3.586129 4.815765 4.617140 5.125398 6.313244 8.761261 9.964775 2.588190 4.511473 4.882447 5.455084 5.340390 0.000000 8.051226 6.182390 7.329564 2.118845 5.032560 4.573691 3.416706 4.832989 4.114577 2.676013 4.978763 5.102104 6.209586 1.105279 6.424684 6.882259 4.661254 6.133956 5.594167 6.884462 6.627143 6.208887 7.570540 7.759040 5.484252 3.880896 3.617333 2.427328 2.991959 6.905699 0.000000 7.215102 7.651345 8.520878 2.115925 6.174644 4.022467 2.707525 4.835364 4.607826 3.396230 4.260973 5.885716 6.217123 1.103680 7.066469 7.193360 4.244589 5.116023 5.073880 5.833933 5.793055 7.480053 9.097421 9.386443 4.760447 3.276385 2.364138 3.648045 3.735369 6.667863 1.786736 0.000000 8.742794 6.604702 7.715386 2.174867 5.341709 4.306809 2.828646 4.768570 4.200703 2.800806 5.094837 5.302736 6.175324 1.119603 6.600110 6.957761 5.276031 6.093078 6.371306 7.073322 7.170930 6.590068 8.031750 8.217166 4.932972 2.809608 2.984076 3.160245 2.577233 6.802421 1.798660 1.800763 0.000000 9.872581 4.127254 2.215840 5.927270 2.716114 5.468388 6.199549 3.936643 3.458669 4.729558 6.254373 2.172751 3.443362 7.160991 1.091483 2.186272 6.271064 7.370544 7.382903 8.346394 8.329804 2.719153 4.915160 6.344764 5.865571 6.249720 7.260621 4.853190 5.011114 4.352087 7.233268 8.019684 7.464428 0.000000 8.594518 6.499304 4.725252 6.182334 4.643514 4.715741 5.949280 3.444778 3.930059 5.455166 5.246942 3.428091 2.174565 7.623279 2.167487 1.095393 5.556534 5.988291 6.515084 6.891095 7.106595 5.105105 7.410170 8.806615 4.795258 6.101850 6.856239 5.905615 5.932724 2.511216 7.963126 8.235704 8.038399 2.511879 0.000000 4.972417 6.891881 6.720467 2.787962 4.962392 2.777938 3.252284 2.870708 3.129197 3.261100 2.173819 4.115875 3.679937 3.858221 4.719031 4.519614 1.093545 3.428342 2.173097 3.925020 3.421294 6.133393 8.237983 9.074005 3.816093 4.275946 3.616252 3.349513 4.368077 4.063025 4.008650 4.009968 4.848989 5.651241 5.365890 0.000000 4.965085 9.914408 9.396943 4.824000 7.692221 2.752222 3.665076 3.993186 5.262592 5.691760 2.180833 6.446686 4.248967 5.816358 6.608024 5.637124 3.435227 1.097264 3.919859 2.168322 3.414889 8.960967 11.321872 12.251902 2.321370 4.211231 3.406058 6.509012 6.306072 3.630117 6.670491 5.543066 6.339917 7.658745 6.136418 4.339411 0.000000 9.942894 2.258198 3.213869 3.856604 1.020982 5.051702 4.775467 4.006508 2.598760 2.412705 6.032550 2.109394 4.790606 4.478766 3.383731 4.543947 5.888327 7.405705 7.145697 8.453476 8.315720 2.026519 3.747265 4.468909 5.787370 4.752110 5.770854 2.086558 2.294707 5.867441 4.269955 5.542103 4.574130 3.725693 5.506734 4.975233 7.794563 0.000000 2.925306 9.086007 8.800829 5.008590 7.305307 4.759361 5.308693 5.143828 5.614741 5.721574 3.457986 6.477149 5.598698 5.722238 6.843607 6.429519 2.184845 3.916634 1.094040 3.446768 2.176431 8.342677 10.327897 11.146775 5.575771 6.414302 5.248349 5.667036 6.819632 5.614063 5.764551 5.471887 6.806908 7.679281 7.024758 2.515018 5.013838 7.349856 0.000000 2.925233 11.547676 10.981408 6.369887 9.375732 4.742364 5.568748 5.843657 7.029653 7.381459 3.462941 8.158609 5.986850 7.188802 8.259674 7.257902 3.925273 2.188649 3.448201 1.093821 2.176805 10.596061 12.922299 13.857143 4.677542 6.367639 5.103292 7.954113 8.195355 5.307584 7.852515 6.676992 7.936472 9.256560 7.628802 5.018813 2.507631 9.487486 4.345472 0.000000 12.923571 2.117731 2.733940 7.921866 3.962944 8.905736 8.909085 7.582398 6.347658 6.536818 9.667086 5.166588 7.806046 8.447145 5.503623 6.886637 9.231591 11.037815 10.244105 11.913029 11.530936 2.714994 1.105227 2.198658 9.621879 8.933286 9.905974 5.907026 6.493678 8.863675 7.931553 9.478829 8.585089 4.901916 7.380366 8.224295 11.527390 4.216298 10.142284 12.966363 0.000000 13.607074 2.118522 2.674838 8.065945 3.947999 8.900838 8.861289 7.566524 6.357134 6.606112 9.895032 5.138138 7.751975 8.616547 5.422947 6.804519 9.710920 11.222474 10.871474 12.253905 12.071360 2.685312 1.105053 2.199139 9.456584 8.665245 9.907145 6.222347 6.303502 8.803388 8.272843 9.701032 8.555094 4.785262 7.273121 8.777283 11.552252 4.214554 10.939355 13.269072 1.789865 0.000000 14.927398 3.391164 4.893733 9.221422 5.644724 10.564664 10.260272 9.379046 8.032959 7.872341 11.472997 7.021275 9.799505 9.419416 7.585602 8.996071 11.109457 12.864575 12.184596 13.819334 13.484750 4.582974 2.164355 1.105200 11.250504 10.117250 11.205807 7.239574 7.532398 10.886046 8.838063 10.481029 9.314148 7.069137 9.569502 10.081089 13.290977 5.532577 12.098879 14.879712 2.545105 2.546842 0.000000 14.209700 2.676306 4.665925 7.993738 4.759322 9.432279 8.968670 8.366035 6.994933 6.670718 10.466432 6.157155 8.941837 8.103256 6.931162 8.310639 10.247742 11.837234 11.420655 12.880667 12.667238 4.000503 2.178891 1.103454 10.066650 8.712012 9.891137 6.157972 6.151151 10.029588 7.616251 9.182996 7.855060 6.612265 9.009745 9.261915 12.182449 4.438619 11.453754 13.921087 3.113343 2.546839 1.790622 0.000000 13.554343 2.674731 4.700101 7.845820 4.770328 9.434912 9.013618 8.378690 6.984519 6.599793 10.249087 6.179571 8.987443 7.920076 6.993630 8.377100 9.792486 11.660232 10.822883 12.554662 12.151102 4.019806 2.179668 1.103505 10.220256 8.976529 9.887543 5.836635 6.343670 10.081244 7.241101 8.945077 7.884978 6.696783 9.095913 8.737369 12.156891 4.438355 10.692768 13.630733 2.548214 3.114169 1.790409 1.790967 0.000000 0.4281300 0.0845947 0.0816445 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= 270 270 270 270 270 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 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= 14820 LenP2D= 45928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.05D-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= 267 267 267 267 267 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1454.75829955547 -1454.75501440107 0.003285154395 -1455.09073153955 -0.335717138484 -1454.98171328967 0.109018249887 -1455.21043233685 -0.228719047178 -1455.23260601962 -0.022173682778 -1455.23404572025 -0.001439700630 -1455.23426612846 -0.000220408202 -1455.23428521700 -0.000019088543 -1455.23433473066 -0.000049513656 -1455.23433363656 0.000001094098 -1455.23433543443 -0.000001797870 -1455.23433543998 -0.000000005547 -1455.23433549123 -0.000000051250 -1455.23433549631 -0.000000005083 -1455.23433549666 -0.000000000355 -1455.23433549668 -0.000000000012 -1455.23433549674 -0.000000000065 -1455.23433550 18 1.450468292326e+03 -7.605606618920e+03 2.602858434650e+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. -9.80175384e-01 -1.49316505e+00 -4.94207105e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035344675 0.012922405 0.029133786 0.010214279 -0.031561220 0.004314773 -0.012176533 0.044700112 -0.006948259 0.004041146 0.003502586 0.001880864 -0.011509469 -0.018883725 0.006636635 0.001285470 -0.002027099 -0.004931141 0.001161313 0.007566939 0.002220190 0.001175246 -0.005518836 0.003442066 0.006886628 -0.011610480 -0.001594455 0.009746525 0.006560856 0.010786072 -0.026029777 -0.004120468 -0.017069706 -0.012982472 0.016503203 0.000577791 0.009199949 0.003395576 -0.004158931 0.004044144 -0.000760719 0.010364839 0.004114336 0.024734358 -0.006947439 0.007176058 0.000812016 -0.002654153 -0.000229974 0.001943848 0.013017814 0.006710679 -0.000492692 -0.001943138 -0.003910598 0.002487881 0.011924080 0.013712445 -0.001466382 -0.006213623 -0.022831531 -0.008271186 -0.019404951 0.025652721 -0.019712555 -0.002885388 -0.024650933 0.006898859 0.006088696 0.005648087 -0.008408391 0.000261122 0.004576016 -0.000362680 -0.005203250 -0.005519053 -0.003315492 -0.013635883 0.003267963 -0.002096256 0.003434860 -0.006354793 -0.003615124 0.006219637 -0.009376326 -0.008879444 -0.010547960 0.006725105 0.000373792 -0.001676174 -0.004841749 -0.000366310 0.004365180 0.005712157 -0.000913378 -0.000118715 -0.005795196 -0.008208988 -0.011169036 -0.011284871 -0.004778946 0.004788255 -0.000891351 0.005840445 -0.001337541 -0.006047474 -0.000326064 -0.002307663 0.000454944 -0.001264518 -0.006468530 -0.002666452 -0.005678796 0.002335149 0.001148802 0.001879630 0.005728024 0.006199305 0.000943934 0.000347082 0.000750665 0.007896432 0.001404213 -0.001204628 0.006461316 -0.004799443 -0.005498239 0.003072932 0.000999370 -0.002301571 -0.004273636 -0.004675240 0.001154330 -0.001583735 0.006420122 0.044700112 0.010275755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1455.25620037594 -1455.25621907434 -0.000018698394 -1455.25621900825 0.000000066086 -1455.25621917606 -0.000000167807 -1455.25621918971 -0.000000013654 -1455.25621919649 -0.000000006776 -1455.25621919671 -0.000000000223 -1455.25621919670 0.000000000015 -1455.25621919671 -0.000000000013 -1455.25621920 9 1.449001439686e+03 -7.550417795569e+03 2.576165416485e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695829 -18.803471 -18.754802 -14.049671 -14.003720 -10.052640 -9.961688 -9.959130 -9.957579 -9.942834 -9.930267 -9.922214 -9.920818 -9.919991 -9.918346 -9.917007 -9.916358 -9.914317 -9.913492 -9.907290 -9.903403 -9.899178 -9.898490 -9.897932 -9.174861 -7.000528 -6.986937 -6.986631 -1.012408 -0.931633 -0.877975 -0.859568 -0.803950 -0.780603 -0.760391 -0.724393 -0.708554 -0.700177 -0.683944 -0.670438 -0.655387 -0.638868 -0.599836 -0.590647 -0.573042 -0.558357 -0.553701 -0.531898 -0.524704 -0.502582 -0.496185 -0.473686 -0.456006 -0.440160 -0.438914 -0.433576 -0.431932 -0.422459 -0.412565 -0.407128 -0.399643 -0.394770 -0.388038 -0.383284 -0.381398 -0.374258 -0.370170 -0.362530 -0.357797 -0.353103 -0.348135 -0.342169 -0.341599 -0.334354 -0.326926 -0.322959 -0.316003 -0.310714 -0.308086 -0.299504 -0.292440 -0.278717 -0.271301 -0.262304 -0.254494 -0.233496 -0.232410 -0.220429 -0.211304 -0.195023 -0.175590 -0.046974 -0.046075 -0.042311 -0.030194 -0.008896 0.002886 0.041910 0.059658 0.060477 0.084957 0.085324 0.086564 0.094491 0.098998 0.102361 0.109815 0.111652 0.117268 0.125920 0.134958 0.139347 0.142608 0.145007 0.149005 0.151290 0.152291 0.157569 0.160109 0.162556 0.165967 0.170802 0.177258 0.182843 0.186717 0.187798 0.191510 0.207846 0.208681 0.214185 0.217420 0.219960 0.226677 0.233568 0.241769 0.244205 0.253272 0.256192 0.265780 0.266994 0.269116 0.271627 0.278333 0.285535 0.287045 0.295850 0.301298 0.305137 0.309839 0.318227 0.326236 0.330718 0.333456 0.338520 0.342294 0.350432 0.351780 0.358485 0.363243 0.367388 0.368692 0.377689 0.380775 0.386136 0.388460 0.393559 0.402546 0.405584 0.409900 0.414183 0.418938 0.423583 0.430128 0.434023 0.441122 0.450099 0.454643 0.465434 0.467129 0.476551 0.487977 0.491489 0.508412 0.519410 0.528775 0.534577 0.551758 0.555181 0.557542 0.565792 0.585277 0.598869 0.601496 0.612858 0.619944 0.633408 0.640663 0.658423 0.683531 0.685485 0.689910 0.700135 0.712489 0.722265 0.738457 0.741394 0.762638 0.773401 0.779531 0.792283 0.802437 0.814930 0.826297 0.839318 0.853223 0.858900 0.868051 0.889705 0.895574 0.905145 0.933947 0.939036 0.944954 0.953551 0.966314 0.977420 0.990343 0.999726 1.016005 1.021964 1.036855 1.047605 1.053556 1.061315 1.068792 1.070715 1.076702 1.077420 1.094722 1.095259 1.106258 1.138106 1.155368 1.184498 1.196315 1.215445 1.221562 1.233412 1.261940 1.270334 1.282210 1.309647 1.343222 1.391835 1.402929 1.421466 1.469244 1.478661 1.530348 1.594849 1.678313 1.725933 5.881926 5.912853 5.917685 8.809440 22.293387 22.367477 22.387402 22.489741 22.520078 22.552534 22.568590 22.571595 22.596022 22.613418 22.628264 22.631282 22.657896 22.681795 22.699142 22.734521 22.745828 22.780852 22.814278 31.492096 31.543759 41.510450 41.535776 217.710426 137.016907 29.116298 29.117368 22.044488 22.048803 15.958758 15.956654 15.959940 15.955675 15.956918 15.957564 15.957389 15.953096 15.955906 15.954956 15.953974 15.954772 15.954646 15.954780 15.954156 15.955238 15.956573 15.954088 15.953828 21.398063 20.479173 20.497446 20.497452 2.408109 2.775665 1.988625 1.744664 1.845525 1.616631 2.079630 1.744503 1.566337 1.563559 1.612974 1.737282 1.800824 1.577890 1.657360 1.603344 1.453669 1.458503 1.592340 1.564250 1.630477 1.521824 1.448073 1.419020 1.265143 1.180659 1.354534 1.259871 1.328951 1.317131 1.430743 1.408913 1.326873 1.720634 1.616300 1.215651 1.338892 1.249980 1.305434 1.653869 1.298338 1.252066 1.324953 1.306200 1.209791 1.237165 1.357564 1.346810 1.382246 1.966458 1.420881 1.518994 1.552060 1.698844 1.577744 2.371381 2.242691 1.159237 2.435667 1.303446 1.571313 1.550166 1.657140 1.755869 1.422895 1.525366 1.512434 2.631076 2.149087 1.893543 1.718688 1.405317 1.320126 1.593817 1.346659 1.480267 1.318048 1.203769 1.352647 1.334844 1.319148 1.150641 1.765988 1.401824 1.335402 1.270251 1.301054 1.329883 1.245873 1.191682 1.098542 1.231781 1.084016 1.528766 1.506557 1.583705 1.206238 1.357647 1.624642 1.314733 1.592637 1.438063 1.671172 1.353766 1.599337 1.575166 1.219603 1.277138 1.401880 2.022869 1.337310 1.419422 1.590741 1.419550 1.511243 1.505857 1.367089 1.532123 1.635290 1.601824 2.077850 1.404270 1.483284 1.595761 1.852081 1.737730 1.512569 1.666378 1.743736 1.755190 1.783258 1.669932 1.923925 2.062109 1.949382 1.987940 1.751013 1.837774 2.281287 1.982811 1.890946 2.056190 1.770903 1.925493 2.106197 2.441639 2.184866 2.285471 1.956654 2.175531 1.805628 2.032612 1.924343 1.820257 2.012110 2.489787 2.546885 2.296745 2.202656 2.327966 2.000629 1.842501 2.036324 2.129476 2.312118 2.615045 3.307920 2.771508 3.011711 2.397214 2.366985 2.396397 2.872411 2.944272 2.387317 2.527314 2.449763 2.641800 2.354243 2.467820 2.398690 2.462641 2.717258 2.734505 2.714894 2.908995 2.581774 2.747017 2.830407 2.710634 2.757964 2.954275 2.867569 2.928975 2.907665 2.955499 2.960165 2.947125 2.747877 2.915782 2.753605 2.843010 2.874007 2.829896 2.749910 2.478825 2.893197 2.689965 2.856865 2.649911 3.232952 2.779766 2.812739 2.807098 2.722697 2.801896 2.630141 2.738869 2.648119 2.918185 3.004330 3.063766 3.077255 3.118069 2.931216 2.887689 3.075846 3.235607 3.019562 3.424728 3.229920 3.877978 4.994724 5.271592 16.519764 16.515957 16.580743 34.857244 57.408664 57.401135 57.399819 57.404807 57.405887 57.393811 57.407442 57.408104 57.402560 57.383015 57.405473 57.401769 57.400372 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74383 1.22403 0.97451 1.01052 1.08635 0.92823 1.79065 1.80152 1.79544 0.22830 0.22802 0.22792 0.76872 0.90104 0.82975 0.73683 0.96713 0.82644 1.13238 0.85933 0.94785 0.89599 1.00998 1.15647 1.25299 0.22103 0.39011 0.45119 1.13252 0.85919 0.97356 0.85574 1.25731 1.03741 1.09006 0.41466 0.23954 0.40765 1.15935 0.83092 0.82737 0.74302 0.96408 0.97535 1.08478 0.11926 0.13575 0.24336 1.15907 0.83120 0.81851 0.74215 0.97917 1.00141 1.15851 0.14110 0.20697 0.44461 1.17426 0.81389 0.71664 0.70291 0.87373 0.86662 0.90634 0.08790 0.08521 0.17521 1.17435 0.81413 0.72946 0.65728 0.90069 0.88876 0.83707 0.20052 0.10757 0.14079 1.17437 0.81380 0.74973 0.43192 0.88505 0.90904 0.79367 -0.20694 -0.12472 0.16116 1.17429 0.81377 0.74293 0.45332 0.90670 0.87698 0.82624 0.00071 -0.01768 0.20817 1.17429 0.81410 0.72356 0.69545 0.82972 0.88533 0.93477 0.12490 0.12158 0.20511 1.17441 0.81390 0.75508 0.40528 0.89750 0.77212 0.90640 -0.15599 0.19486 -0.27869 1.17436 0.81392 0.75927 0.35116 0.82783 0.93129 0.81825 -0.04603 -0.12587 0.16592 1.17435 0.81402 0.74899 0.55525 0.92225 0.90452 0.79852 0.20206 0.07232 0.25020 1.17429 0.81431 0.73511 0.68768 0.95094 0.79953 0.92820 0.23265 0.09871 0.20426 1.17432 0.81404 0.74809 0.57952 0.94491 0.89869 0.79099 0.11770 0.12113 0.20908 1.17440 0.81409 0.75301 0.54307 0.90224 0.92993 0.77717 -0.02578 0.14400 0.21794 1.17439 0.81395 0.75531 0.55333 0.94103 0.75505 0.91316 0.15877 0.21434 0.05677 1.17439 0.81403 0.75121 0.56212 0.90780 0.77276 0.93141 0.07641 0.24820 0.22590 1.17438 0.81407 0.75255 0.52800 0.89261 0.77688 0.94852 -0.07522 0.22776 0.17709 1.17438 0.81409 0.75183 0.52344 0.94113 0.78143 0.89592 0.17070 0.22820 -0.07157 1.17452 0.81398 0.75041 0.65516 0.82623 0.82606 0.87619 -0.02179 0.23830 -0.02287 1.17450 0.81430 0.79966 0.14214 0.83751 0.84385 0.79056 0.10913 0.08310 0.14999 1.17444 0.81423 0.75064 0.59845 0.69349 0.92016 0.95936 0.03396 0.08781 0.17948 1.17422 0.81436 0.72608 0.68194 0.90814 0.88310 0.92884 0.18681 0.14982 0.22054 0.51380 0.26313 0.51148 0.28612 0.51525 0.25352 0.51387 0.25724 0.50671 0.29894 0.51601 0.24172 0.51288 0.26445 0.51285 0.24869 0.50876 0.30040 0.50686 0.19306 0.51584 0.25720 0.51264 0.22867 0.51584 0.24982 0.49231 0.15471 0.51193 0.23720 0.51219 0.23579 0.51350 0.25790 0.51315 0.25718 0.50722 0.27898 0.50883 0.26243 0.50886 0.26230 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 Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.069251 -0.317314 -0.267638 -0.083229 -0.482693 -0.402695 -0.450614 0.412929 0.014545 -0.508807 0.515119 0.329888 -0.442472 -0.625659 -0.398465 -0.230082 -0.336106 -0.464236 -0.216650 -0.209543 -0.116189 0.255271 -0.212016 -0.673846 0.223063 0.202402 0.231233 0.228886 0.194353 0.242277 0.222674 0.238460 0.190837 0.300079 0.226954 0.258685 0.234344 0.352979 0.250874 0.252019 0.228596 0.229665 0.213801 0.228733 0.228841 0.00000 -1.08465611e+00 -1.58729267e+00 -5.41360665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7569 -4.0345 -1.3760 5.0765 -148.5954 -146.5814 -145.5519 6.5922 -18.8549 -1.7506 -1.6858 0.3282 1.3576 6.5922 -18.8549 -1.7506 -353.4657 -10.3806 -37.1345 -24.3264 -50.5245 -52.4358 -44.1729 1.0957 -27.2176 -5.5087 -13125.4966 -1958.1584 -1447.7981 -3.7523 -1021.7667 -102.3561 -0.0366 -325.3118 58.3817 -2824.5092 -2544.8647 -577.3349 -14.5223 -96.4051 -40.5476 0 -1455.2562192 3.462E-9 2.103E-5 -1.2533808,0.2440146,1.0093662,4.9011452,-14.0181374,-1.3015605 C01 [X(C19H21Cl1N2O2)] -1.0846561 -1.5872927 -0.5413607 @ 0.000030208 0.000010360 0.000021463 0.000026481 -0.000026263 0.000003624 0.000021166 -0.000051108 -0.000000572 -0.000005333 0.000018813 0.000042364 -0.000039735 0.000022066 -0.000003282 -0.000001166 0.000018004 0.000018700 0.000022515 -0.000017584 -0.000060375 0.000011108 0.000004663 -0.000007612 -0.000023607 0.000016871 0.000008437 -0.000047785 -0.000012294 -0.000027499 0.000050561 -0.000007933 0.000023006 0.000049168 -0.000021744 -0.000007430 -0.000007980 -0.000012217 0.000001420 -0.000010773 -0.000054663 -0.000015423 -0.000026568 -0.000037745 0.000015777 -0.000011318 0.000016876 -0.000003568 -0.000035984 0.000001962 -0.000028350 -0.000019114 -0.000000703 -0.000021866 0.000043926 0.000010453 0.000026774 0.000027265 0.000008625 0.000019798 -0.000078071 -0.000020292 -0.000052292 0.000006155 0.000059978 -0.000007625 -0.000047752 0.000028884 0.000005645 0.000002796 0.000017337 -0.000003320 -0.000008098 0.000000982 0.000001503 0.000006534 0.000003363 0.000028041 -0.000007783 0.000001630 0.000000214 0.000004823 0.000012279 -0.000002856 0.000020566 0.000007385 0.000019068 -0.000002982 -0.000000718 -0.000001698 0.000004614 0.000004036 -0.000001902 -0.000004046 0.000007172 0.000008266 0.000012348 0.000019011 0.000015963 0.000010204 0.000009840 -0.000010254 0.000004138 -0.000006335 -0.000000458 0.000009556 -0.000000028 -0.000004345 -0.000005749 -0.000001556 0.000007752 0.000009090 -0.000001081 -0.000003886 -0.000000359 0.000003929 -0.000009892 -0.000007397 -0.000000768 0.000003163 0.000005707 -0.000012263 -0.000003426 0.000008213 -0.000010895 0.000003062 0.000005181 -0.000004638 0.000000341 0.000000812 -0.000001918 0.000006100 -0.000001539 -0.000001772 -0.000002555 323.66849999999977 AuxInfo=1/0/N:24,14,23,16,13,15,17,18,19,20,7,10,11,21,8,6,9,12,22,1,5,4,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1/rA:45ClOO1NNCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s6;s5s9;s8;s4;s12;s13s15;s11;s11;s17;s18;s1s19s20;s2s3s5;s2;s23;s6;s7;s7;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s5;s19;s20;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000146095 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.66849999999977 0 1 AuxInfo=1/0/N:24,14,23,16,13,15,17,18,19,20,7,10,11,21,8,6,9,12,22,1,5,4,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1/rA:45ClOO1NNCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s6;s5s9;s8;s4;s12;s13s15;s11;s11;s17;s18;s1s19s20;s2s3s5;s2;s23;s6;s7;s7;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s5;s19;s20;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5527.inp" -scrdir="/scratch/" chk=000146095-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 000146095 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000183 0.000054 0.092950 0.025699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.931606e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2069.9947333636 290 672 290 91 91 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 0 323.66849999999977 AuxInfo=1/0/N:24,14,23,16,13,15,17,18,19,20,7,10,11,21,8,6,9,12,22,1,5,4,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1/rA:45ClOO1NNCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s6;s5s9;s8;s4;s12;s13s15;s11;s11;s17;s18;s1s19s20;s2s3s5;s2;s23;s6;s7;s7;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s5;s19;s20;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.803495 0.000000 11.325079 2.356644 0.000000 7.094817 6.087413 6.602278 0.000000 9.853010 2.254805 2.380283 4.296021 0.000000 6.183447 7.202288 6.912147 2.480688 5.011647 0.000000 6.879422 7.028959 7.245557 1.474615 5.046545 1.552114 0.000000 6.967038 5.988278 5.443103 2.841827 3.739161 1.532695 2.534381 0.000000 7.838671 4.652225 4.452426 2.494876 2.442824 2.570713 2.841993 1.416359 0.000000 8.053443 4.663548 5.192264 1.472168 2.849464 2.999691 2.439471 2.561878 1.525590 0.000000 4.652001 8.130660 7.756242 3.167444 5.964780 1.532196 2.550597 2.560390 3.597484 3.959597 0.000000 8.820438 3.648668 3.048515 3.813179 1.425150 3.874405 4.257087 2.455572 1.431105 2.558054 4.817693 0.000000 7.177774 6.453615 5.375615 4.250753 4.242739 2.541908 3.840517 1.417564 2.451597 3.858774 3.209081 2.818442 0.000000 7.754208 6.578807 7.524338 1.472867 5.160500 3.806539 2.472503 4.304460 3.813382 2.448136 4.338312 4.996595 5.718070 0.000000 8.985292 4.386022 2.949202 4.957480 2.481228 4.376988 5.146334 2.845236 2.474525 3.864786 5.193082 1.415897 2.448462 6.258812 0.000000 8.207846 5.778722 4.304218 5.118896 3.756304 3.843966 4.966782 2.452141 2.834696 4.359906 4.513997 2.437597 1.407385 6.547497 1.410671 0.000000 4.112837 7.867544 7.568426 3.260890 5.840148 2.576509 3.277198 3.095475 3.758162 3.987066 1.419084 4.841949 3.753487 4.315624 5.288234 4.809928 0.000000 4.109466 9.506962 9.027127 4.391523 7.312465 2.554574 3.506055 3.726033 4.913719 5.298010 1.417760 6.102773 4.075738 5.403384 6.322157 5.431898 2.437491 0.000000 2.799357 9.029296 8.682580 4.507478 7.086080 3.875876 4.539369 4.450821 5.129229 5.316923 2.464402 6.121471 4.909280 5.347568 6.462156 5.907111 1.412162 2.822628 0.000000 2.796793 10.503055 9.992113 5.394136 8.354117 3.865867 4.713773 4.917509 6.038012 6.371734 2.469770 7.171447 5.164233 6.270791 7.341389 6.429630 2.831485 1.414020 2.459680 0.000000 1.828838 10.266244 9.815632 5.415542 8.231312 4.354689 5.109953 5.184297 6.100923 6.353341 2.823165 7.154642 5.491869 6.222668 7.379093 6.614053 2.428442 2.423328 1.408347 1.406621 0.000000 10.950762 1.411020 1.255401 5.660338 1.386677 6.331208 6.430798 4.974398 3.770895 4.214130 7.238920 2.527231 5.233511 6.447993 3.026143 4.433532 7.040947 8.573982 8.215625 9.575355 9.393223 0.000000 13.081389 1.490125 2.765356 7.570848 3.631226 8.634718 8.513234 7.359240 6.068922 6.151324 9.537290 4.945264 7.682192 8.027223 5.428577 6.838561 9.227776 10.908105 10.338195 11.876955 11.596105 2.449000 0.000000 13.958779 2.419341 4.257152 8.126358 4.661967 9.516116 9.171119 8.373192 7.006180 6.785005 10.436628 6.066443 8.871580 8.320601 6.749793 8.155578 10.096167 11.829485 11.197601 12.797915 12.487121 3.726413 1.525422 0.000000 6.586878 7.890668 7.467741 3.397370 5.689923 1.109124 2.152338 2.143250 3.319026 3.861765 2.137789 4.492101 2.720790 4.609322 4.798056 4.066805 3.443324 2.582781 4.598689 3.993847 4.791819 6.967287 9.298720 10.214352 0.000000 7.916098 6.951172 7.233309 2.156599 5.054343 2.192867 1.121334 2.897447 3.071240 2.681453 3.483034 4.352192 4.110730 2.893406 5.243112 5.133998 4.340897 4.298203 5.626983 5.598432 6.134349 6.402766 8.416722 9.034462 2.366174 0.000000 6.486227 8.028905 8.319664 2.106465 6.098879 2.187543 1.104437 3.481375 3.905087 3.381417 2.658386 5.331506 4.697058 2.597825 6.195690 5.920097 3.408526 3.276270 4.440791 4.344937 4.810331 7.485523 9.518062 10.108304 2.587428 1.795637 0.000000 8.246371 4.158392 4.947461 2.090497 2.668545 3.889434 3.371634 3.348819 2.171361 1.110716 4.586483 2.779949 4.528871 2.677507 4.134493 4.834873 4.274262 5.976205 5.472909 6.899509 6.661993 3.894360 5.610039 6.159463 4.845625 3.733850 4.184705 0.000000 9.067828 4.457859 5.253199 2.153836 2.913017 3.638154 2.846152 3.228623 2.173887 1.128663 4.816661 2.916261 4.454948 2.699351 4.243092 4.856576 5.026376 6.068047 6.373812 7.234635 7.338959 4.193257 5.930004 6.438304 4.287340 2.636290 3.770178 1.796419 0.000000 6.752362 7.547426 6.389943 4.868680 5.338707 2.721359 4.206514 2.174074 3.439771 4.733536 3.090751 3.914561 1.096128 6.321000 3.442060 2.177418 3.838668 3.586129 4.815765 4.617140 5.125398 6.313244 8.761261 9.964775 2.588190 4.511473 4.882447 5.455084 5.340390 0.000000 8.051226 6.182390 7.329563 2.118846 5.032560 4.573691 3.416706 4.832989 4.114577 2.676013 4.978763 5.102103 6.209585 1.105279 6.424684 6.882259 4.661255 6.133956 5.594167 6.884463 6.627144 6.208887 7.570539 7.759040 5.484252 3.880895 3.617333 2.427328 2.991959 6.905698 0.000000 7.215102 7.651345 8.520878 2.115925 6.174644 4.022467 2.707526 4.835364 4.607826 3.396230 4.260973 5.885716 6.217123 1.103681 7.066470 7.193360 4.244590 5.116024 5.073880 5.833934 5.793055 7.480053 9.097421 9.386443 4.760446 3.276385 2.364139 3.648045 3.735370 6.667863 1.786736 0.000000 8.742794 6.604703 7.715386 2.174868 5.341710 4.306809 2.828646 4.768570 4.200703 2.800806 5.094837 5.302736 6.175324 1.119603 6.600110 6.957761 5.276031 6.093078 6.371306 7.073322 7.170929 6.590069 8.031750 8.217166 4.932972 2.809608 2.984076 3.160244 2.577233 6.802421 1.798660 1.800762 0.000000 9.872581 4.127255 2.215840 5.927270 2.716114 5.468388 6.199549 3.936643 3.458669 4.729559 6.254373 2.172751 3.443362 7.160991 1.091483 2.186272 6.271064 7.370545 7.382903 8.346395 8.329804 2.719153 4.915159 6.344765 5.865571 6.249720 7.260621 4.853190 5.011114 4.352087 7.233268 8.019685 7.464428 0.000000 8.594517 6.499304 4.725252 6.182334 4.643514 4.715741 5.949279 3.444778 3.930059 5.455166 5.246942 3.428091 2.174565 7.623278 2.167487 1.095393 5.556533 5.988290 6.515084 6.891095 7.106594 5.105105 7.410170 8.806616 4.795258 6.101850 6.856239 5.905615 5.932724 2.511216 7.963126 8.235704 8.038399 2.511879 0.000000 4.972417 6.891882 6.720467 2.787961 4.962392 2.777939 3.252284 2.870708 3.129197 3.261099 2.173820 4.115875 3.679937 3.858221 4.719032 4.519614 1.093546 3.428342 2.173097 3.925021 3.421294 6.133392 8.237982 9.074005 3.816093 4.275945 3.616252 3.349513 4.368077 4.063026 4.008649 4.009968 4.848989 5.651242 5.365890 0.000000 4.965085 9.914408 9.396942 4.823999 7.692222 2.752221 3.665075 3.993185 5.262591 5.691759 2.180833 6.446685 4.248967 5.816357 6.608024 5.637124 3.435226 1.097265 3.919859 2.168322 3.414889 8.960966 11.321872 12.251902 2.321370 4.211230 3.406058 6.509012 6.306072 3.630117 6.670491 5.543066 6.339917 7.658745 6.136418 4.339411 0.000000 9.942895 2.258198 3.213869 3.856604 1.020982 5.051703 4.775467 4.006509 2.598761 2.412706 6.032551 2.109395 4.790606 4.478765 3.383732 4.543948 5.888328 7.405706 7.145698 8.453477 8.315721 2.026519 3.747264 4.468908 5.787370 4.752110 5.770854 2.086559 2.294707 5.867442 4.269954 5.542103 4.574130 3.725694 5.506735 4.975234 7.794563 0.000000 2.925306 9.086007 8.800829 5.008590 7.305307 4.759360 5.308692 5.143827 5.614740 5.721573 3.457985 6.477149 5.598698 5.722238 6.843607 6.429518 2.184844 3.916633 1.094040 3.446768 2.176431 8.342677 10.327896 11.146775 5.575770 6.414301 5.248348 5.667036 6.819632 5.614063 5.764551 5.471887 6.806907 7.679281 7.024758 2.515018 5.013837 7.349856 0.000000 2.925233 11.547676 10.981407 6.369886 9.375732 4.742363 5.568748 5.843656 7.029653 7.381458 3.462940 8.158608 5.986850 7.188801 8.259674 7.257902 3.925272 2.188648 3.448200 1.093820 2.176805 10.596061 12.922298 13.857143 4.677542 6.367639 5.103291 7.954113 8.195355 5.307584 7.852514 6.676991 7.936471 9.256560 7.628801 5.018813 2.507631 9.487486 4.345471 0.000000 12.923571 2.117731 2.733941 7.921866 3.962944 8.905736 8.909085 7.582398 6.347658 6.536818 9.667086 5.166588 7.806046 8.447145 5.503623 6.886638 9.231592 11.037815 10.244106 11.913029 11.530936 2.714994 1.105227 2.198658 9.621878 8.933286 9.905974 5.907027 6.493678 8.863676 7.931553 9.478829 8.585089 4.901916 7.380366 8.224295 11.527390 4.216298 10.142284 12.966363 0.000000 13.607074 2.118522 2.674838 8.065945 3.947999 8.900838 8.861289 7.566524 6.357135 6.606113 9.895033 5.138138 7.751975 8.616547 5.422947 6.804520 9.710921 11.222474 10.871475 12.253906 12.071360 2.685312 1.105053 2.199140 9.456583 8.665245 9.907145 6.222348 6.303502 8.803388 8.272843 9.701032 8.555095 4.785263 7.273122 8.777283 11.552252 4.214554 10.939355 13.269072 1.789866 0.000000 14.927398 3.391164 4.893733 9.221422 5.644724 10.564664 10.260272 9.379046 8.032959 7.872342 11.472997 7.021276 9.799505 9.419416 7.585602 8.996072 11.109458 12.864576 12.184596 13.819335 13.484751 4.582975 2.164355 1.105200 11.250504 10.117250 11.205807 7.239574 7.532398 10.886046 8.838063 10.481029 9.314149 7.069138 9.569502 10.081089 13.290977 5.532577 12.098879 14.879712 2.545105 2.546843 0.000000 14.209700 2.676306 4.665926 7.993738 4.759322 9.432280 8.968670 8.366036 6.994933 6.670719 10.466432 6.157155 8.941837 8.103255 6.931163 8.310640 10.247743 11.837235 11.420655 12.880668 12.667239 4.000504 2.178891 1.103453 10.066650 8.712012 9.891137 6.157973 6.151151 10.029589 7.616251 9.182996 7.855061 6.612265 9.009746 9.261915 12.182449 4.438619 11.453754 13.921087 3.113343 2.546840 1.790622 0.000000 13.554344 2.674731 4.700102 7.845820 4.770328 9.434912 9.013618 8.378691 6.984519 6.599793 10.249087 6.179571 8.987443 7.920076 6.993630 8.377100 9.792486 11.660233 10.822883 12.554663 12.151102 4.019807 2.179668 1.103505 10.220255 8.976528 9.887543 5.836636 6.343670 10.081244 7.241101 8.945077 7.884979 6.696784 9.095914 8.737369 12.156891 4.438355 10.692768 13.630733 2.548214 3.114169 1.790408 1.790966 0.000000 C19H21ClN2O2 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 0 323.66849999999977 AuxInfo=1/0/N:24,14,23,16,13,15,17,18,19,20,7,10,11,21,8,6,9,12,22,1,5,4,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1/rA:45ClOO1NNCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s6;s5s9;s8;s4;s12;s13s15;s11;s11;s17;s18;s1s19s20;s2s3s5;s2;s23;s6;s7;s7;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s5;s19;s20;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4281301 0.0845947 0.0816445 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= 14820 LenP2D= 45928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.05D-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= 267 267 267 267 267 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1454.81456912353 -1454.75530592154 0.059263201993 -1455.09844560940 -0.343139687860 -1454.97716309684 0.121282512558 -1455.20989249599 -0.232729399157 -1455.25446149922 -0.044569003226 -1455.25576035945 -0.001298860231 -1455.25611492659 -0.000354567137 -1455.25615545922 -0.000040532633 -1455.25623802395 -0.000082564733 -1455.25623639870 0.000001625258 -1455.25623892061 -0.000002521915 -1455.25623893000 -0.000000009391 -1455.25623899410 -0.000000064100 -1455.25623900352 -0.000000009415 -1455.25623900416 -0.000000000643 -1455.25623900418 -0.000000000015 -1455.25623900418 -0.000000000007 -1455.25623900 18 1.449001219600e+03 -7.550417445388e+03 2.576165253421e+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=902564461. 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= 1.81D-14 1.00D-09 XBig12= 5.47D+02 1.29D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.36D+02 2.88D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 4.72D-01 1.11D-01. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 4.10D-04 2.61D-03. 93 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 9.59D-08 2.90D-05. 12 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.31D-11 4.13D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.99D-15 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 648 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.064 12.172 202.265 10.857 6.529 184.144 533.920 23.960 366.744 35.402 15.914 348.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5291.900S 2017-07-21T07:11:59.000+02:00 -100.69582 -18.80347 -18.75480 -14.04967 -14.00371 -10.05264 -9.96169 -9.95913 -9.95760 -9.94284 -9.93026 -9.92222 -9.92083 -9.91998 -9.91834 -9.91702 -9.91636 -9.91432 -9.91350 -9.90729 -9.90341 -9.89918 -9.89850 -9.89794 -9.17486 -7.00052 -6.98694 -6.98663 -1.01241 -0.93163 -0.87798 -0.85957 -0.80395 -0.78061 -0.76039 -0.72439 -0.70856 -0.70018 -0.68394 -0.67044 -0.65538 -0.63887 -0.59984 -0.59065 -0.57304 -0.55836 -0.55370 -0.53190 -0.52471 -0.50259 -0.49619 -0.47369 -0.45601 -0.44016 -0.43892 -0.43358 -0.43194 -0.42246 -0.41257 -0.40713 -0.39964 -0.39477 -0.38804 -0.38328 -0.38140 -0.37426 -0.37017 -0.36253 -0.35780 -0.35310 -0.34814 -0.34216 -0.34160 -0.33436 -0.32693 -0.32296 -0.31600 -0.31072 -0.30809 -0.29950 -0.29244 -0.27872 -0.27130 -0.26231 -0.25450 -0.23349 -0.23241 -0.22043 -0.21130 -0.19503 -0.17559 -0.04697 -0.04607 -0.04231 -0.03020 -0.00890 0.00289 0.04190 0.05966 0.06048 0.08495 0.08532 0.08657 0.09449 0.09899 0.10236 0.10981 0.11165 0.11727 0.12592 0.13495 0.13934 0.14260 0.14501 0.14900 0.15129 0.15229 0.15756 0.16011 0.16255 0.16598 0.17080 0.17726 0.18283 0.18671 0.18779 0.19151 0.20783 0.20864 0.21420 0.21742 0.21995 0.22667 0.23356 0.24175 0.24420 0.25326 0.25619 0.26578 0.26699 0.26911 0.27164 0.27832 0.28552 0.28700 0.29585 0.30130 0.30512 0.30983 0.31820 0.32622 0.33074 0.33345 0.33848 0.34228 0.35042 0.35176 0.35846 0.36322 0.36737 0.36867 0.37767 0.38079 0.38612 0.38845 0.39357 0.40252 0.40558 0.40983 0.41416 0.41894 0.42358 0.43011 0.43403 0.44111 0.45006 0.45463 0.46543 0.46709 0.47655 0.48798 0.49148 0.50838 0.51940 0.52876 0.53457 0.55177 0.55518 0.55751 0.56580 0.58528 0.59884 0.60147 0.61287 0.61996 0.63343 0.64068 0.65843 0.68352 0.68550 0.68991 0.70015 0.71250 0.72227 0.73847 0.74138 0.76261 0.77340 0.77954 0.79226 0.80245 0.81492 0.82629 0.83929 0.85322 0.85889 0.86804 0.88970 0.89557 0.90514 0.93393 0.93902 0.94497 0.95355 0.96632 0.97743 0.99034 0.99973 1.01599 1.02197 1.03689 1.04762 1.05355 1.06132 1.06879 1.07071 1.07670 1.07742 1.09472 1.09528 1.10626 1.13811 1.15536 1.18449 1.19630 1.21544 1.22156 1.23337 1.26192 1.27036 1.28221 1.30964 1.34322 1.39184 1.40294 1.42146 1.46928 1.47862 1.53038 1.59485 1.67831 1.72590 5.88198 5.91287 5.91769 8.80945 22.29338 22.36747 22.38740 22.48975 22.52008 22.55252 22.56858 22.57159 22.59602 22.61342 22.62826 22.63127 22.65790 22.68179 22.69914 22.73452 22.74582 22.78085 22.81427 31.49209 31.54377 41.51045 41.53577 217.71043 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 Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.069263 -0.317312 -0.267605 -0.083430 -0.482544 -0.402795 -0.450089 0.412752 0.014395 -0.508763 0.515156 0.329765 -0.442321 -0.625711 -0.398324 -0.230075 -0.335944 -0.464178 -0.216765 -0.209519 -0.116170 0.255184 -0.212064 -0.673840 0.223019 0.202311 0.231119 0.228862 0.194344 0.242250 0.222686 0.238455 0.190864 0.300089 0.226971 0.258506 0.234390 0.352980 0.250906 0.252031 0.228626 0.229670 0.213799 0.228734 0.228846 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 Cl O O N N C C C C C C C C C C C C C C C C C C C -0.069263 -0.317312 -0.267605 -0.083430 -0.129564 -0.179776 -0.016659 0.412752 0.014395 -0.085557 0.515156 0.329765 -0.200071 0.026295 -0.098235 -0.003104 -0.077438 -0.229788 0.034142 0.042512 -0.116170 0.255184 0.246232 -0.002460 0.00000 1.13615761e+00 1.48252281e+00 -7.07707017e-01 3.44063750e+02 1.21724118e+01 2.02264772e+02 1.08566841e+01 6.52887823e+00 1.84143832e+02 -5.6856 -0.0014 -0.0010 0.0009 2.5876 4.1717 17.2613 20.5428 30.5505 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 17.1477 20.4214 30.4580 42.7933 51.8934 66.1633 69.6392 85.0114 107.3566 122.6611 154.5128 169.8451 181.4321 200.9170 227.2098 228.2600 243.4838 251.2674 282.8927 300.1915 311.7742 318.0126 333.1655 362.0049 377.8157 394.5266 400.7598 409.0678 471.7879 481.2494 497.4567 541.1723 585.8502 602.9551 621.3071 622.3431 639.0722 687.8246 699.1373 711.1220 723.8863 728.8880 746.0088 774.5752 801.6605 808.7243 823.3060 825.2657 833.9723 851.4552 872.9422 918.3462 932.2867 946.8868 961.9363 976.3549 989.0320 999.2177 1000.0334 1004.0455 1033.2629 1050.3599 1070.4887 1072.0935 1085.7622 1105.5477 1111.6560 1112.2598 1140.3773 1144.1087 1162.4995 1178.1451 1183.5569 1190.3078 1197.2735 1212.9937 1223.5023 1243.7840 1251.2270 1268.4225 1294.3287 1296.5569 1305.5654 1314.5520 1341.9904 1357.9849 1369.0529 1379.6340 1391.9578 1398.2607 1401.9168 1431.1041 1443.3439 1461.2621 1462.7898 1464.4409 1464.9415 1473.7977 1476.3437 1478.7109 1483.7513 1490.3512 1528.6648 1585.4728 1596.4097 1604.1028 1611.4027 1668.4612 2755.4233 2840.3301 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