Gaussian 09 GINC-KIMIK2021 CBGUSER 000260181 EM64L-G09RevD.01 20-Feb-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 285.64039999999983 0 1 AuxInfo=1/0/N:12,10,8,6,5,21,20,7,19,18,9,15,13,16,11,17,14,1,4,3,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:41ClO1O1NCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s8;s4;s10;;s2s11s13;s13;s1s11;s3s15s16;s13;s15;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29670.inp" -scrdir="/scratch/" chk=000260181.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 000260181 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 16 18 18 19 19 20 20 21 16 14 17 9 11 34 6 7 22 23 8 24 25 9 26 27 10 28 29 30 31 12 32 33 14 16 35 36 37 14 15 18 17 19 17 20 38 21 39 21 40 41 1.7129 1.213 1.2134 1.4869 1.3668 1.0209 1.5345 1.5348 1.1081 1.1081 1.5345 1.1074 1.1074 1.5336 1.1087 1.1087 1.5353 1.1071 1.1071 1.1172 1.1172 1.5269 1.1077 1.1077 1.529 1.3733 1.096 1.096 1.0959 1.4849 1.4053 1.4021 1.5069 1.3969 1.4612 1.3996 1.0941 1.4012 1.0955 1.3965 1.0902 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 4 4 4 7 7 30 8 8 8 12 12 32 4 4 14 10 10 10 35 35 36 14 14 15 2 2 11 13 13 17 1 1 11 3 3 15 13 13 20 15 15 21 18 18 21 19 19 20 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 34 34 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 12 32 33 32 33 33 14 16 16 35 36 37 36 37 37 15 18 18 11 13 13 17 19 19 11 17 17 15 16 16 20 38 38 21 39 39 21 40 40 20 41 41 124.4554 116.4426 119.102 111.247 109.8028 109.8032 110.0246 110.0256 105.794 111.295 109.987 109.9867 109.8089 109.8086 105.8089 110.3615 109.6737 109.6729 110.4886 110.488 106.0658 111.4411 110.032 110.0315 109.7381 109.7385 105.7 109.9321 109.5818 109.5824 110.9268 110.9296 105.8037 111.6647 109.8986 109.899 109.6873 109.6874 105.8372 119.1368 121.9566 118.9067 111.6634 111.6635 111.1715 107.369 107.3688 107.3686 121.6984 118.4798 119.8218 120.7301 122.2023 117.0676 121.0566 119.9507 118.9927 120.7001 113.8741 125.4258 120.8524 123.3027 115.8449 120.0234 119.4461 120.5305 120.0559 119.1673 120.7768 120.0389 119.7916 120.1695 120.1093 119.7386 120.1521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 34 34 34 9 9 34 34 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 4 4 16 16 4 4 14 14 15 15 18 18 14 14 18 18 14 14 15 15 13 13 19 19 13 13 17 17 1 1 11 11 13 13 38 38 15 15 39 39 18 18 40 40 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 7 30 31 7 30 31 14 16 14 16 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 4 30 31 4 30 31 4 30 31 12 32 33 12 32 33 12 32 33 35 36 37 35 36 37 35 36 37 2 13 2 13 1 17 1 17 2 11 2 11 17 19 17 19 20 38 20 38 3 16 3 16 21 39 21 39 3 15 3 15 21 40 21 40 20 41 20 41 19 41 19 41 -179.9969 57.8453 -57.8351 -0.0133 -122.1711 122.1485 -0.0143 179.9907 -179.9975 0.0075 179.9988 58.0745 -58.0775 -57.9623 -179.8866 63.9613 57.9585 -63.9658 179.8822 -179.9844 -58.0338 58.0664 58.1055 -179.9439 -63.8438 -58.0732 63.8774 179.9776 -179.9933 -58.0295 58.0427 -57.9657 63.9981 -179.9297 57.9798 179.9436 -63.9842 -179.9927 -58.6367 58.6487 58.5389 179.8949 -62.8198 -58.5257 62.8302 -179.8844 -179.993 58.0491 -58.0347 57.8734 -64.0846 179.8317 -57.8597 -179.8176 64.0986 -60.1153 60.1098 179.9972 61.9642 -177.8106 -57.9233 177.8047 -61.9702 57.9172 0.0084 -179.9932 -179.9965 0.0019 -0.0027 179.9981 -179.9977 0.0031 179.99 -0.0083 -0.0067 179.9949 0.0097 -179.9923 -179.9935 0.0044 179.9944 -0.0051 -0.0024 179.9981 179.9941 -0.0045 -0.0038 179.9975 -0.0026 179.9981 179.9954 -0.0039 0.0001 179.9988 179.9994 -0.002 -0.0014 179.9983 179.9982 -0.0022 -0.0012 179.9986 179.9981 -0.0021 0.0032 -179.9966 -179.9964 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 246 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 11239 LenP2D= 34779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.43D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00307 0.00308 0.00311 0.00318 0.00410 0.00531 0.00736 0.01021 0.01164 0.01469 0.01565 0.01732 0.01779 0.01825 0.01965 0.02077 0.02088 0.02095 0.02105 0.02107 0.02111 0.02119 0.03423 0.03428 0.03464 0.03482 0.03566 0.04318 0.04551 0.04773 0.04778 0.04800 0.04810 0.04819 0.05414 0.05488 0.05559 0.08193 0.08350 0.08401 0.08406 0.08413 0.08889 0.12108 0.12223 0.12251 0.12265 0.12268 0.12493 0.15514 0.15940 0.16000 0.16000 0.16000 0.16000 0.16001 0.16043 0.19015 0.21715 0.21902 0.21903 0.21908 0.21950 0.22001 0.22310 0.22597 0.23430 0.24445 0.24548 0.24977 0.25000 0.25005 0.25114 0.27470 0.28951 0.28984 0.29013 0.29052 0.29530 0.29668 0.30311 0.31206 0.31861 0.31884 0.32737 0.32747 0.32806 0.32820 0.32843 0.32851 0.32878 0.32888 0.32905 0.32931 0.33426 0.34108 0.34129 0.34150 0.34179 0.34345 0.34486 0.34716 0.34797 0.35722 0.40147 0.41608 0.44122 0.44594 0.45264 0.45824 0.45993 0.46678 0.51649 0.58399 0.83662 0.98390 RFO step: Lambda=-7.57179121D-07. 1 2 3 0.00169656 0.00000206 0.00000000 0.00000252 0.00000231 0.00000231 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.45248 2.40202 2.41236 2.79900 2.59019 1.94065 2.92031 2.91907 2.09663 2.09665 2.92000 2.09767 2.09796 2.91281 2.09691 2.09738 2.92147 2.09798 2.09787 2.08878 2.08867 2.91750 2.09608 2.09624 2.85801 2.64884 2.09088 2.09081 2.08899 2.81224 2.68694 2.67880 2.84686 2.66907 2.74911 2.66360 2.06823 2.66847 2.06790 2.67785 2.06907 2.06978 2.26858 2.01860 1.99594 1.96976 1.90679 1.90806 1.90878 1.91087 1.85612 1.97610 1.90878 1.90717 1.90712 1.90585 1.85491 1.95508 1.90837 1.90601 1.91346 1.91128 1.86755 1.97556 1.90998 1.90872 1.90607 1.90544 1.85412 1.90611 1.92024 1.92148 1.92937 1.93170 1.85462 1.97182 1.90550 1.90454 1.91221 1.91168 1.85438 2.09428 2.12178 2.06712 1.93786 1.93717 1.94616 1.87783 1.88091 1.88110 2.11375 2.07609 2.09335 2.10330 2.12294 2.05694 2.11717 2.09014 2.07587 2.05845 2.03167 2.19306 2.10786 2.15701 2.01830 2.09573 2.06736 2.12009 2.09631 2.06048 2.12639 2.09281 2.09528 2.09509 2.09802 2.09191 2.09325 3.11951 0.99891 -1.03939 -0.00918 -2.12979 2.11510 0.01437 -3.12756 -3.13998 0.00127 -3.12725 1.02483 -0.99895 -0.99975 -3.13086 1.12855 1.02486 -1.10624 -3.13002 3.13536 -1.02307 1.01499 1.00899 3.13374 -1.11138 -1.01833 1.10642 -3.13870 3.13605 -1.01687 1.00751 -1.01511 1.11516 3.13955 1.00700 3.13727 -1.12153 -3.11857 -1.00350 1.04653 1.04278 -3.12533 -1.07530 -1.00124 1.11383 -3.11933 -3.13608 1.01476 -1.00510 1.01466 -1.11769 -3.13755 -1.00571 -3.13806 1.12527 -1.04702 1.04086 3.13840 1.08156 -3.11375 -1.01621 3.10919 -1.08611 1.01143 0.00919 -3.13482 -3.13208 0.00710 -0.00258 3.13428 3.13868 -0.00764 3.13722 -0.00193 -0.00496 3.13908 -0.00318 3.13975 3.13901 -0.00125 -3.13995 0.00139 0.00106 -3.14079 3.14004 0.00309 -0.00288 -3.13984 0.00047 -3.14150 -3.13982 0.00141 0.00268 3.13949 -3.13425 0.00256 -0.00008 3.14147 -3.14142 0.00014 0.00051 3.14157 -3.14070 0.00036 -0.00070 3.14142 3.14093 -0.00014 0.00003 -0.00011 -0.00019 -0.00002 -0.00013 0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00006 0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00001 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00010 -0.00003 0.00003 0.00002 0.00000 0.00004 0.00000 0.00003 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 -0.00003 0.00007 -0.00004 -0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00005 0.00002 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 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-0.00012 0.00008 -0.00025 0.00005 0.00025 -0.00008 0.00004 0.00024 -0.00009 -0.00058 -0.00045 -0.00043 -0.00048 -0.00035 -0.00033 -0.00050 -0.00036 -0.00035 -0.00070 -0.00104 -0.00089 -0.00070 -0.00104 -0.00089 -0.00063 -0.00097 -0.00082 0.00031 0.00013 0.00029 0.00017 -0.00001 0.00015 0.00020 0.00001 0.00017 -0.00028 -0.00008 -0.00019 -0.00017 0.00004 -0.00008 -0.00025 -0.00004 -0.00016 -0.00155 0.00105 -0.00134 0.00126 -0.00086 -0.00152 -0.00107 -0.00174 0.00152 -0.00111 0.00194 -0.00069 0.00131 0.00062 0.00088 0.00020 -0.00057 -0.00033 -0.00016 0.00009 0.00343 -0.00156 0.00411 -0.00088 -0.00014 0.00008 -0.00081 -0.00059 -0.00396 0.00119 -0.00330 0.00184 0.00006 0.00007 -0.00019 -0.00018 0.00005 0.00011 -0.00019 -0.00013 0.00000 -0.00006 -0.00001 -0.00007 -0.00008 -0.00016 -0.00024 -0.00010 -0.00014 -0.00004 -0.00011 -0.00013 0.00004 0.00006 -0.00012 0.00006 0.00005 -0.00028 0.00009 0.00003 -0.00009 0.00007 0.00006 -0.00005 -0.00001 -0.00009 0.00006 0.00005 0.00031 0.00016 0.00011 0.00010 0.00008 0.00023 0.00011 0.00010 0.00041 -0.00003 0.00027 0.00010 0.00000 0.00013 -0.00001 0.00011 0.00004 0.00004 -0.00014 0.00001 0.00012 -0.00011 -0.00004 0.00006 -0.00006 0.00009 0.00007 -0.00003 0.00001 -0.00004 0.00006 -0.00006 0.00007 -0.00014 -0.00004 0.00000 0.00016 0.00011 -0.00007 -0.00012 0.00006 -0.00004 0.00008 -0.00003 0.00006 -0.00027 -0.00020 0.00008 0.00016 0.00013 0.00011 -0.00005 0.00001 -0.00003 0.00009 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00007 0.00004 -0.00010 0.00004 -0.00002 -0.00003 0.00024 -0.00017 -0.00007 -0.00007 0.00026 -0.00019 -0.00007 0.00009 -0.00002 0.00006 -0.00023 0.00017 0.00004 0.00013 -0.00016 0.00002 0.00006 -0.00008 -0.00001 0.00006 -0.00005 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00204 -0.00194 -0.00199 -0.00129 -0.00118 -0.00124 0.00169 0.00090 0.00095 0.00016 0.00056 0.00050 0.00043 0.00038 0.00032 0.00025 0.00047 0.00041 0.00034 -0.00012 -0.00004 -0.00016 0.00004 0.00012 0.00001 -0.00005 0.00003 -0.00009 -0.00039 -0.00034 -0.00025 -0.00035 -0.00030 -0.00021 -0.00027 -0.00022 -0.00013 0.00012 -0.00020 0.00011 0.00016 -0.00017 0.00015 0.00009 -0.00023 0.00008 0.00058 0.00049 0.00050 0.00053 0.00044 0.00045 0.00042 0.00034 0.00035 -0.00022 -0.00010 -0.00018 -0.00018 -0.00005 -0.00013 -0.00014 -0.00002 -0.00009 -0.00303 0.00002 -0.00226 0.00079 -0.00066 -0.00119 -0.00144 -0.00197 0.00234 -0.00074 0.00295 -0.00013 0.00173 0.00086 0.00111 0.00024 -0.00080 -0.00048 -0.00020 0.00012 0.00455 -0.00263 0.00541 -0.00176 -0.00017 0.00015 -0.00102 -0.00070 -0.00510 0.00231 -0.00457 0.00283 0.00008 0.00011 -0.00025 -0.00022 0.00005 0.00013 -0.00028 -0.00020 0.00000 -0.00009 -0.00003 -0.00012 3.45240 2.40187 2.41212 2.79891 2.59005 1.94060 2.92019 2.91895 2.09668 2.09671 2.91988 2.09773 2.09801 2.91252 2.09700 2.09741 2.92137 2.09805 2.09793 2.08872 2.08866 2.91741 2.09613 2.09629 2.85833 2.64900 2.09098 2.09091 2.08907 2.81248 2.68704 2.67890 2.84727 2.66904 2.74938 2.66370 2.06823 2.66861 2.06789 2.67796 2.06911 2.06982 2.26844 2.01861 1.99606 1.96965 1.90675 1.90812 1.90872 1.91096 1.85619 1.97607 1.90879 1.90713 1.90718 1.90578 1.85498 1.95494 1.90833 1.90600 1.91362 1.91139 1.86747 1.97544 1.91004 1.90868 1.90615 1.90541 1.85419 1.90584 1.92004 1.92156 1.92953 1.93184 1.85473 1.97176 1.90551 1.90452 1.91230 1.91166 1.85438 2.09425 2.12182 2.06711 1.93793 1.93721 1.94606 1.87787 1.88089 1.88107 2.11399 2.07592 2.09327 2.10323 2.12320 2.05676 2.11710 2.09023 2.07585 2.05851 2.03144 2.19323 2.10790 2.15714 2.01814 2.09575 2.06742 2.12001 2.09630 2.06055 2.12634 2.09282 2.09526 2.09511 2.09799 2.09193 2.09327 3.11748 0.99697 -1.04138 -0.01047 -2.13098 2.11386 0.01606 -3.12666 -3.13903 0.00143 -3.12669 1.02533 -0.99852 -0.99937 -3.13054 1.12880 1.02533 -1.10583 -3.12968 3.13524 -1.02311 1.01484 1.00903 3.13386 -1.11138 -1.01838 1.10645 -3.13879 3.13566 -1.01721 1.00727 -1.01546 1.11486 3.13934 1.00673 3.13705 -1.12166 -3.11845 -1.00370 1.04664 1.04294 -3.12550 -1.07516 -1.00114 1.11360 -3.11925 -3.13550 1.01525 -1.00460 1.01518 -1.11725 -3.13710 -1.00528 -3.13772 1.12562 -1.04724 1.04076 3.13822 1.08138 -3.11380 -1.01634 3.10905 -1.08613 1.01133 0.00616 -3.13480 -3.13434 0.00789 -0.00324 3.13309 3.13724 -0.00961 3.13956 -0.00267 -0.00201 3.13894 -0.00145 3.14061 3.14012 -0.00100 -3.14075 0.00091 0.00086 -3.14067 -3.13860 0.00046 0.00253 3.14159 0.00030 -3.14135 -3.14084 0.00070 -0.00242 -3.14139 -3.13882 0.00539 -0.00001 3.14158 3.14152 -0.00008 0.00055 -3.14148 -3.14098 0.00017 -0.00070 3.14134 3.14089 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000029 0.007267 0.001697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.353872e-06 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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 16 18 18 19 19 20 20 21 16 14 17 9 11 34 6 7 22 23 8 24 25 9 26 27 10 28 29 30 31 12 32 33 14 16 35 36 37 14 15 18 17 19 17 20 38 21 39 21 40 41 1.827 1.2711 1.2766 1.4812 1.3707 1.0269 1.5454 1.5447 1.1095 1.1095 1.5452 1.11 1.1102 1.5414 1.1096 1.1099 1.546 1.1102 1.1101 1.1053 1.1053 1.5439 1.1092 1.1093 1.5124 1.4017 1.1064 1.1064 1.1054 1.4882 1.4219 1.4176 1.5065 1.4124 1.4548 1.4095 1.0945 1.4121 1.0943 1.4171 1.0949 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 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 9 9 11 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 4 4 4 7 7 30 8 8 8 12 12 32 4 4 14 10 10 10 35 35 36 14 14 15 2 2 11 13 13 17 1 1 11 3 3 15 13 13 20 15 15 21 18 18 21 19 19 20 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 34 34 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 12 32 33 32 33 33 14 16 16 35 36 37 36 37 37 15 18 18 11 13 13 17 19 19 11 17 17 15 16 16 20 38 38 21 39 39 21 40 40 20 41 41 129.9801 115.6575 114.3588 112.8592 109.2511 109.3235 109.3648 109.4847 106.3478 113.2221 109.3651 109.2729 109.2697 109.1969 106.2784 112.0179 109.3418 109.2062 109.6331 109.5086 107.0026 113.1913 109.4339 109.3617 109.2099 109.1734 106.2335 109.2118 110.0219 110.0927 110.5449 110.6784 106.2619 112.9767 109.177 109.1224 109.5617 109.5309 106.2482 119.9933 121.5692 118.4375 111.0312 110.9914 111.5065 107.5918 107.7682 107.7791 121.1088 118.9511 119.94 120.5103 121.6354 117.8542 121.3048 119.7564 118.9388 117.9404 116.4061 125.6529 120.7716 123.5877 115.6401 120.0767 118.4512 121.4722 120.11 118.0571 121.8329 119.9094 120.0508 120.0398 120.2076 119.8578 119.9346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 11 11 34 34 34 9 9 34 34 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 4 4 16 16 4 4 14 14 15 15 18 18 14 14 18 18 14 14 15 15 13 13 19 19 13 13 17 17 1 1 11 11 13 13 38 38 15 15 39 39 18 18 40 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 7 30 31 7 30 31 14 16 14 16 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 4 30 31 4 30 31 4 30 31 12 32 33 12 32 33 12 32 33 35 36 37 35 36 37 35 36 37 2 13 2 13 1 17 1 17 2 11 2 11 17 19 17 19 20 38 20 38 3 16 3 16 21 39 21 39 3 15 3 15 21 40 21 40 20 41 20 41 19 41 19 178.735 57.2331 -59.5527 -0.5262 -122.0281 121.1861 0.8234 -179.1959 -179.9076 0.073 -179.1783 58.7186 -57.2355 -57.2817 -179.3849 64.6611 58.7201 -63.3831 -179.3371 179.6431 -58.6176 58.1549 57.8106 179.5499 -63.6776 -58.3459 63.3934 -179.8341 179.6823 -58.2624 57.7263 -58.1613 63.894 179.8827 57.697 179.7523 -64.259 -178.6808 -57.4963 59.9617 59.7471 -179.0683 -61.6104 -57.3667 63.8179 -178.7242 -179.6841 58.1413 -57.5881 58.1356 -64.0391 -179.7685 -57.6228 -179.7974 64.4732 -59.9899 59.6368 179.8169 61.9689 -178.4045 -58.2244 178.1437 -62.2297 57.9504 0.5265 -179.6118 -179.4548 0.4069 -0.1478 179.5812 179.8331 -0.4378 179.7497 -0.1104 -0.2842 179.8558 -0.1824 179.8944 179.8518 -0.0714 -179.9061 0.0796 0.0605 -179.9538 -180.089 0.1769 -0.1653 180.1006 0.0267 -179.9945 -179.8982 0.0805 0.1537 -180.1206 -179.5791 0.1467 -0.0048 179.9932 180.0099 0.0079 0.029 -180.0013 -179.9489 0.0208 -0.0401 179.9902 179.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 0 285.64039999999983 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0.88537 0.91417 0.05578 0.13704 0.19273 1.17435 0.81384 0.76423 0.27410 0.86257 0.91668 0.80564 -0.08898 -0.25165 0.13676 1.17423 0.81433 0.72636 0.67336 0.89934 0.90005 0.91988 0.18416 0.18778 0.22908 1.17428 0.81370 0.75179 0.46517 0.90427 0.92626 0.80860 -0.23362 -0.13473 0.19586 1.17451 0.81361 0.79106 0.36328 0.92949 0.86842 0.71709 0.10458 0.19214 0.17336 1.17434 0.81369 0.75651 0.47249 0.93673 0.90067 0.78004 -0.13831 -0.15776 0.17845 1.17422 0.81379 0.72640 0.77792 0.93282 0.80408 0.90424 0.36345 -0.02819 0.26819 1.17443 0.81372 0.78583 0.25144 0.90854 0.88920 0.74755 0.14522 0.08455 0.15775 1.17436 0.81396 0.75533 0.55057 0.94696 0.92385 0.75219 0.11010 0.14609 0.20975 1.17435 0.81396 0.75489 0.55252 0.93915 0.93133 0.75593 0.11570 0.13185 0.20743 1.17438 0.81410 0.75614 0.52392 0.92379 0.93083 0.76683 -0.02122 0.14080 0.22718 1.17441 0.81409 0.75867 0.52528 0.95220 0.90833 0.75297 0.14605 -0.01649 0.20974 0.51383 0.28425 0.51383 0.28425 0.51475 0.29027 0.51475 0.29026 0.51328 0.27413 0.51327 0.27413 0.51469 0.29208 0.51469 0.29209 0.50747 0.25573 0.50749 0.25569 0.51491 0.28783 0.51491 0.28783 0.48978 0.19012 0.51502 0.27127 0.51502 0.27126 0.51548 0.26481 0.51203 0.20227 0.50957 0.19897 0.51757 0.24039 0.51724 0.24004 2.9834 2.6914 0.8652 4.1101 -123.0151 -138.0536 -133.3322 -20.9107 -6.5040 -1.8845 8.4519 -6.5866 -1.8652 -20.9107 -6.5040 -1.8845 -131.6567 101.8003 24.2185 -6.8807 102.1997 32.9006 -11.1339 23.0058 22.3260 2.6459 -14711.0951 -2089.0250 -376.4444 -649.3612 -255.3766 -369.3962 -296.5250 -95.9170 -304.7541 -2947.9796 -2641.0625 -415.2392 -113.8615 -117.1583 -57.1611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:12,10,8,6,5,21,20,7,19,18,9,15,13,16,11,17,14,1,4,3,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:41ClO1O1NCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s8;s4;s10;;s2s11s13;s13;s1s11;s3s15s16;s13;s15;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.194850 0.000000 3.028186 5.521066 0.000000 3.008596 2.844424 4.828098 0.000000 6.442107 4.991754 8.672418 3.848770 0.000000 7.251087 6.511533 9.767261 5.038686 1.545360 0.000000 4.900569 4.301639 7.227556 2.464198 1.544706 2.574664 0.000000 8.759352 7.453294 11.183947 6.388529 2.580472 1.545196 3.958892 0.000000 4.446436 2.767250 6.239827 1.481168 2.558760 3.943786 1.541390 5.139141 0.000000 9.718840 8.927422 12.325660 7.618882 3.963386 2.580527 5.155106 1.545973 6.486771 0.000000 2.775325 2.419710 3.703913 1.370670 5.111288 6.378234 3.809208 7.681147 2.584855 8.956304 0.000000 11.188926 9.970287 13.717012 8.947515 5.156681 3.959438 6.498223 2.576234 7.715250 1.543876 10.252040 0.000000 4.703158 2.411369 3.707379 3.825330 7.070944 8.508346 6.043386 9.623826 4.567076 11.030568 2.570052 12.183549 0.000000 4.187454 1.271096 4.250022 2.497728 5.583843 7.022297 4.576806 8.141002 3.083409 9.543124 1.512394 10.704665 1.488175 0.000000 4.181935 3.692884 2.422180 4.302530 7.930814 9.272550 6.720066 10.510057 5.373154 11.840703 2.931878 13.085182 1.421865 2.534340 0.000000 1.826974 3.660567 2.408467 2.419751 6.266071 7.395465 4.837653 8.789221 3.842568 9.966721 1.401705 11.334127 2.876413 2.504224 2.506504 0.000000 2.796108 4.244549 1.276563 3.785037 7.620813 8.809710 6.240117 10.171703 5.121857 11.386537 2.541313 12.730273 2.552878 2.973546 1.506495 1.454768 0.000000 6.120715 2.845476 4.879855 4.997861 7.823165 9.327441 6.995900 10.297436 5.462737 11.768647 3.865747 12.808659 1.417559 2.503293 2.458271 4.293926 3.848175 0.000000 5.310618 4.862003 2.846444 5.714795 9.318223 10.676728 8.129348 11.895238 6.763839 13.240782 4.344145 14.468784 2.451542 3.822812 1.412412 3.799907 2.514677 2.830359 0.000000 6.936800 4.254382 5.100211 6.252308 9.224836 10.722091 8.356286 11.705920 6.833211 13.174164 5.019310 14.217357 2.449267 3.801357 2.833620 5.153587 4.339927 1.409516 2.452679 0.000000 6.592745 5.085940 4.258156 6.551221 9.894794 11.333721 8.853812 12.440162 7.391808 13.855151 5.209947 14.992605 2.826525 4.314522 2.447449 4.953919 3.817386 2.446770 1.412095 1.417059 0.000000 6.846755 4.864118 8.888540 4.138118 1.109491 2.179385 2.180285 2.803261 2.783224 4.245699 5.285653 5.265690 7.028582 5.573915 7.975309 6.504912 7.791964 7.668413 9.328935 9.066464 9.813782 0.000000 6.879454 4.875399 8.934089 4.156660 1.109499 2.180330 2.181841 2.815672 2.789359 4.257669 5.313719 5.284189 7.062528 5.599601 8.016377 6.539778 7.833216 7.699883 9.374063 9.103343 9.857094 1.776209 0.000000 7.136393 6.877593 9.765196 5.171527 2.181269 1.110039 2.809349 2.179890 4.241706 2.810413 6.523165 4.250636 8.756481 7.286457 9.433341 7.440006 8.871424 9.647434 10.840870 11.025009 11.565868 3.095568 2.532079 0.000000 7.086677 6.864081 9.707909 5.143575 2.180189 1.110193 2.796285 2.179060 4.228858 2.805685 6.487909 4.243777 8.719997 7.257905 9.386863 7.394584 8.820802 9.615613 10.790471 10.987404 11.519598 2.538372 3.095528 1.776396 0.000000 4.715630 4.827625 7.211784 2.709873 2.180094 2.807855 1.109636 4.253151 2.180949 5.281349 4.033189 6.687674 6.376198 4.960564 6.927754 4.891545 6.313743 7.406561 8.331623 8.730909 9.137679 3.095566 2.533419 2.585388 3.124387 0.000000 4.673576 4.822791 7.161929 2.688845 2.178524 2.802171 1.109888 4.239950 2.179530 5.265682 4.003523 6.667212 6.345737 4.938707 6.887384 4.851850 6.269489 7.380746 8.287950 8.699410 9.098043 2.531638 3.095655 3.136748 2.564845 1.784209 0.000000 9.097671 7.384043 11.399961 6.588950 2.814043 2.182136 4.256872 1.110201 5.266666 2.179916 7.827861 2.804627 9.627396 8.161340 10.585474 8.997741 10.343231 10.212872 11.949769 11.619431 12.420185 3.129480 2.593205 2.535975 3.096357 4.454902 4.784272 0.000000 9.055268 7.365284 11.346428 6.562405 2.808689 2.181159 4.244335 1.110144 5.251177 2.179399 7.793501 2.799997 9.588379 8.130099 10.538623 8.955660 10.295017 10.176579 11.898493 11.577511 12.371152 2.573881 3.140763 3.096182 2.536337 4.784814 4.427296 1.775965 0.000000 5.021609 2.523838 6.538968 2.129952 2.796636 4.240919 2.189401 5.260626 1.105334 6.669884 2.917225 7.794006 4.497552 3.062648 5.436947 4.224291 5.374532 5.232652 6.776085 6.611865 7.278587 2.562774 3.116269 4.783024 4.436210 3.102672 2.549501 5.444295 5.136595 0.000000 5.028606 2.531345 6.562725 2.130801 2.818083 4.259849 2.191056 5.293420 1.105277 6.700875 2.931179 7.834134 4.523352 3.081566 5.464539 4.239602 5.397114 5.259178 6.806935 6.641707 7.310626 3.140267 2.592999 4.454854 4.788316 2.538644 3.102840 5.186122 5.469731 1.768509 0.000000 9.634520 9.198202 12.324965 7.708001 4.251719 2.808667 5.276575 2.178743 6.672475 1.109196 9.060761 2.181882 11.223680 9.739693 11.967780 10.000635 11.435201 12.024351 13.374259 13.422409 14.046364 4.780771 4.447886 2.581747 3.129345 5.167041 5.451470 2.532490 3.093443 7.027267 6.826845 0.000000 9.588223 9.179860 12.269790 7.680265 4.244665 2.803504 5.261544 2.178097 6.656007 1.109281 9.026197 2.181547 11.186172 9.709485 11.921700 9.957344 11.386294 11.990124 13.323872 13.382655 13.998975 4.434669 4.785143 3.128399 2.570885 5.448456 5.135605 3.093402 2.534102 6.788173 7.040942 1.774641 0.000000 2.433839 3.864920 4.837617 1.026947 4.021617 4.953018 2.490089 6.416461 2.136751 7.495762 2.023484 8.911819 4.593047 3.397894 4.819814 2.541271 3.995590 5.859437 6.207886 7.042227 7.188804 4.451817 4.470662 4.956356 4.923107 2.480058 2.452791 6.717884 6.689576 2.874853 2.871403 7.498698 7.467615 0.000000 11.493667 9.965122 13.935184 9.134113 5.320709 4.286193 6.725072 2.845375 7.844812 2.198600 10.405827 1.106444 12.232132 10.765672 13.190505 11.538471 12.910432 12.787450 14.558667 14.192937 15.022110 5.490448 5.214345 4.476972 4.812259 6.856404 7.064257 2.621174 3.164227 7.964031 7.807198 2.547806 3.108405 9.171075 0.000000 11.452320 9.944223 13.883262 9.107555 5.311819 4.280413 6.710374 2.841996 7.827406 2.198070 10.372373 1.106407 12.193853 10.734573 13.145038 11.497817 12.863818 12.751149 14.508625 14.151181 14.973801 5.186310 5.503123 4.813261 4.465245 7.069776 6.819445 3.166289 2.612463 7.748960 7.992728 3.108281 2.548477 9.142907 1.785589 0.000000 11.901104 10.986776 14.528387 9.814231 6.095996 4.778245 7.351198 3.539376 8.645554 2.203841 11.143809 1.105445 13.158507 11.674084 14.012118 12.169061 13.586150 13.829540 15.406211 15.238282 15.976694 6.254839 6.273048 4.938861 4.930158 7.465012 7.443464 3.821089 3.816024 8.764299 8.803225 2.530390 2.528231 9.698145 1.786822 1.786917 0.000000 6.710171 2.497195 5.833860 5.100151 7.427639 8.963953 6.797904 9.802703 5.260928 11.311172 4.183034 12.255967 2.164621 2.680980 3.439551 4.905016 4.715451 1.094462 3.924538 2.189836 3.449059 7.196965 7.220647 9.347633 9.324840 7.286826 7.269914 9.654537 9.626007 4.922345 4.944779 11.617973 11.591417 6.054841 12.184811 12.155247 13.305091 0.000000 5.346206 5.812062 2.483143 6.293220 10.028626 11.321102 8.750715 12.606360 7.473759 13.898570 4.943973 15.180457 3.431027 4.687762 2.155529 4.117219 2.679382 3.924317 1.094286 3.455899 2.195798 10.089962 10.138358 11.431847 11.376151 8.881191 8.832934 12.705090 12.649688 7.554410 7.585419 13.989775 13.934529 6.639913 15.306755 15.252651 16.084036 5.018259 0.000000 8.016660 4.914934 6.171525 7.167720 9.901591 11.425261 9.149452 12.315894 7.610791 13.814592 5.994130 14.781258 3.442030 4.677089 3.928519 6.221462 5.434782 2.175135 3.443845 1.094905 2.181808 9.682664 9.717432 11.768832 11.734409 9.565031 9.536504 12.176662 12.136964 7.316679 7.346078 14.100552 14.063216 8.006951 14.712452 14.672373 15.826492 2.529252 4.364128 0.000000 7.485456 6.158907 4.912082 7.627252 10.989401 12.428698 9.945319 13.532624 8.486719 14.949870 6.276788 16.082744 3.921807 5.409784 3.438545 5.928005 4.689362 3.438455 2.175694 2.180988 1.095282 10.898740 10.944405 12.656581 12.607671 10.217361 10.175512 13.506160 13.454350 8.364413 8.397767 15.140554 15.090306 8.235651 16.106643 16.055371 17.069471 4.357165 2.534636 2.511728 0.000000 0.5841861 0.0883593 0.0770265 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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 11117 LenP2D= 34321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.46D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 236 237 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1323.39025249737 -1322.99367841382 0.396574083548 -1323.25332238628 -0.259643972453 -1321.86225154231 1.391070843966 -1323.77555118157 -1.913299639259 -1323.77588335021 -0.000332168636 -1323.82789720195 -0.052013851746 -1323.83330030481 -0.005403102854 -1323.83393833824 -0.000638033437 -1323.83415126780 -0.000212929559 -1323.83415985330 -0.000008585495 -1323.83413859541 0.000021257890 -1323.83413846886 0.000000126544 -1323.83413875557 -0.000000286706 -1323.83413884655 -0.000000090980 -1323.83413888238 -0.000000035826 -1323.83413888799 -0.000000005613 -1323.83413888851 -0.000000000523 -1323.83413888852 -0.000000000010 -1323.83413888854 -0.000000000012 -1323.83413889 20 1.319213594495e+03 -6.431348964468e+03 2.124873746262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17376008e+00 1.05888827e+00 3.40379339e-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 17 8 8 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 0.020010119 -0.047998966 -0.014857182 0.047306897 0.059494010 0.018981898 -0.057599658 -0.061608693 -0.019716983 0.008272062 0.015661494 0.004968986 -0.000234967 -0.003688076 -0.001160938 -0.000859017 0.005053930 0.001584760 -0.004270942 0.000760060 0.000258985 0.002001968 -0.004915301 -0.001526131 -0.000129353 -0.000359622 -0.000107709 0.001037767 0.000334249 0.000095291 0.004226826 0.011175902 0.003512145 0.006384759 -0.001050534 -0.000263897 0.005369511 0.000037970 0.000077238 -0.043517161 -0.059483360 -0.018968228 0.004740583 -0.008929945 -0.002747393 -0.026616144 0.024888056 0.007548338 0.047632297 0.062377098 0.019875933 0.004485863 0.010275782 0.003247966 -0.011260917 -0.006606602 -0.002153956 0.001848630 0.012168331 0.003836011 -0.011985286 -0.002852348 -0.000971561 -0.000060938 -0.000930649 0.001027682 -0.000026654 -0.000207603 -0.001402403 -0.000050871 0.000677955 -0.001753233 -0.000093133 -0.000414364 0.001847366 -0.000474686 0.001224883 -0.001317635 -0.000512495 0.000300822 0.001759837 -0.000025592 0.000543312 -0.002015163 -0.000068336 -0.000657859 0.001971182 0.003038356 -0.002985810 -0.006996381 0.003017613 -0.006475306 0.004061658 -0.000906698 0.000266284 -0.001139923 -0.000951422 -0.000409003 0.001100019 -0.003023119 -0.002960267 -0.000965491 -0.001139743 0.005119624 -0.004330009 -0.001240280 0.001725882 0.006441677 0.006544304 -0.002062040 -0.000589682 0.001303681 -0.000682495 -0.000199899 0.001967095 -0.000567659 -0.000153555 -0.001185287 0.003005575 0.000934380 -0.002955631 0.000755286 0.000205997 0.062377098 0.016141296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1323.85437861414 -1323.85459068587 -0.000212071728 -1323.85446943096 0.000121254910 -1323.85460727145 -0.000137840496 -1323.85461318743 -0.000005915978 -1323.85478318860 -0.000170001164 -1323.85477872948 0.000004459113 -1323.85478356878 -0.000004839296 -1323.85478353950 0.000000029277 -1323.85478365122 -0.000000111722 -1323.85478366192 -0.000000010699 -1323.85478366269 -0.000000000765 -1323.85478366276 -0.000000000072 -1323.85478366283 -0.000000000071 -1323.85478366273 0.000000000101 -1323.85478366 15 1.318170292113e+03 -6.383225196887e+03 2.101365872653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.714201 -18.780558 -18.749637 -14.052570 -10.019405 -9.993112 -9.990750 -9.967887 -9.945612 -9.940441 -9.939293 -9.931281 -9.929536 -9.929029 -9.924144 -9.912016 -9.903154 -9.896399 -9.892358 -9.892069 -9.882498 -9.192868 -7.018424 -7.004925 -7.004797 -0.976850 -0.942815 -0.890702 -0.809209 -0.794572 -0.747866 -0.736722 -0.715056 -0.704509 -0.689956 -0.663864 -0.633103 -0.618399 -0.579912 -0.578951 -0.563971 -0.533953 -0.528668 -0.517943 -0.505937 -0.489105 -0.456778 -0.447171 -0.437364 -0.430379 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15.954514 15.953741 15.958454 15.951854 15.952296 15.955697 15.955292 15.954342 15.953863 15.957259 15.958115 15.958132 15.959078 15.958109 15.957699 21.398634 20.479915 20.498045 20.497606 2.573872 2.577798 1.938626 1.650150 2.314628 1.821646 1.507766 1.450417 1.690117 1.677547 1.563985 1.869097 1.532446 1.514391 1.602486 1.516595 1.354668 1.556824 1.192791 1.515323 1.364769 1.701116 0.873439 1.536378 1.468011 0.926978 1.633084 1.052965 1.380312 1.753847 1.137339 0.998177 2.127176 1.232883 2.086253 1.495359 1.127682 1.354317 1.116211 1.394151 1.359693 1.620950 1.277854 1.447039 1.244218 1.070651 1.191624 1.970802 2.302471 1.050463 1.583292 1.402318 1.333148 2.399991 2.414216 1.816079 1.977502 1.572831 1.578157 2.785012 1.978212 1.844537 1.400069 1.133528 1.036962 1.027793 1.438614 1.177413 1.229216 1.335226 1.138172 2.055686 1.314269 1.270987 1.391949 1.086207 1.176402 1.230906 1.281884 1.231754 1.974864 0.844920 1.674520 1.090175 1.145658 1.175877 1.559342 1.207348 1.432870 1.826759 1.546476 1.570170 1.158813 1.344472 1.486305 1.467505 1.488629 1.880083 1.663716 1.201802 1.724535 1.762481 1.245256 1.159396 1.298824 2.085525 1.157774 1.456329 1.745633 1.627840 1.603016 2.000889 1.957207 1.413325 1.997415 1.377522 2.053336 1.884453 1.640072 1.438633 1.736309 1.426786 1.797586 1.856911 1.939055 1.585999 1.910898 1.585894 1.422607 2.463475 2.343980 2.295014 2.203713 1.401125 2.627249 3.095554 2.479260 2.691758 2.540247 1.383826 2.583443 2.642319 1.326964 2.095242 2.409790 2.102724 1.925498 1.721060 2.238543 2.260814 3.352476 2.756979 2.422323 2.612788 2.492398 3.008614 2.205731 2.799192 2.466669 2.621928 2.528377 2.522328 2.560942 2.790029 2.685357 2.657532 2.922130 2.980415 2.868021 2.826044 2.864350 3.053521 3.051454 2.945312 2.915245 2.382847 2.950465 3.087362 3.008832 2.797488 2.774616 2.478197 3.060333 2.696178 2.618998 2.648945 2.977273 2.643933 2.793377 2.873060 2.779474 2.559851 2.557528 2.682293 3.161959 2.679186 2.816904 2.694631 2.768799 3.249132 2.804406 2.942260 2.962696 3.222669 3.293580 3.111242 5.166071 5.230111 16.516409 16.579574 16.508787 34.875456 57.417814 57.410097 57.415619 57.408670 57.411882 57.403195 57.413585 57.410027 57.393955 57.398625 57.385454 57.379344 57.381818 57.384367 57.401959 57.387620 57.381675 80.069935 105.844659 105.840769 561.969267 1.318170292113D+03 PT2758.800S 2018-02-20T01:27:49.000+01:00 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 Cl O O 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 0.036910 -0.163049 -0.164754 -0.414352 -0.372831 -0.374932 -0.467264 -0.359696 -0.313806 -0.359474 0.592461 -0.708581 0.328419 -0.127538 0.283160 -0.736918 0.041768 -0.383153 -0.377105 -0.236765 -0.225232 0.201923 0.201913 0.194975 0.194982 0.212592 0.212596 0.193222 0.193224 0.236793 0.236822 0.197261 0.197256 0.320100 0.213712 0.213714 0.219711 0.285706 0.291467 0.242036 0.242724 0.00000 -9.99311 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22.61569 22.62586 22.65135 22.66842 22.67727 22.67816 22.69909 22.73055 22.77079 31.50325 41.52674 41.56680 217.74321 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 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0.29513 0.89698 0.87434 0.74003 0.16013 0.07964 0.17449 1.17439 0.81398 0.75622 0.56012 0.93984 0.92350 0.74468 0.10011 0.15529 0.20960 1.17438 0.81398 0.75588 0.56234 0.92736 0.93540 0.74865 0.10318 0.14497 0.20792 1.17442 0.81413 0.75627 0.53574 0.91823 0.92527 0.76021 -0.00790 0.12518 0.23087 1.17444 0.81412 0.75887 0.53780 0.94855 0.90107 0.74543 0.14797 -0.02159 0.21540 0.51302 0.28937 0.51304 0.28817 0.51341 0.29538 0.51335 0.29681 0.51261 0.27348 0.51246 0.27582 0.51332 0.29712 0.51334 0.29783 0.51122 0.24775 0.51124 0.24651 0.51410 0.29016 0.51407 0.29058 0.48763 0.19021 0.51086 0.27879 0.51087 0.27889 0.51128 0.27160 0.51073 0.20008 0.50878 0.19471 0.51489 0.24469 0.51477 0.24414 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 Cl O O 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 -0.020423 -0.199877 -0.200970 -0.403017 -0.366077 -0.366541 -0.458036 -0.353145 -0.322650 -0.355917 0.585595 -0.695065 0.342286 -0.137958 0.291177 -0.623942 0.007868 -0.377730 -0.374047 -0.232415 -0.222053 0.197603 0.198790 0.191205 0.189835 0.213908 0.211728 0.189562 0.188834 0.241036 0.242255 0.195745 0.195348 0.322159 0.210358 0.210246 0.217123 0.289191 0.296503 0.240420 0.241088 0.00000 1.14677623e+00 1.22553220e+00 3.71953124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9148 3.1150 0.9454 4.3696 -118.1347 -141.8640 -133.9133 -21.2968 -6.6763 -2.4470 13.1693 -10.5600 -2.6093 -21.2968 -6.6763 -2.4470 -146.7427 101.4025 22.0353 -3.3346 105.6673 33.8325 -9.0633 21.5793 22.2472 1.5512 -15064.2906 -2074.6908 -367.0541 -589.4178 -242.5895 -320.0971 -291.0526 -64.4771 -291.2719 -3049.8265 -2751.7691 -407.0979 -103.1608 -108.8511 -34.8822 0 -1323.8547837 2.972E-9 7.629E-5 9.7910262,-7.8511013,-1.9399249,-15.8336344,-4.9636418,-1.8193077 C01 [X(C17H20Cl1N1O2)] 1.1467762 1.2255322 0.3719531 @ 0.000022818 -0.000018308 -0.000026308 -0.000030959 -0.000125521 0.000039245 0.000107883 0.000199957 -0.000117494 -0.000088948 -0.000010205 -0.000040325 0.000004165 -0.000022047 -0.000014321 0.000004654 0.000027650 0.000009674 -0.000063348 0.000025204 0.000039650 -0.000001514 -0.000026136 -0.000003040 0.000062151 0.000023444 0.000043930 0.000004372 0.000025628 0.000003799 0.000156309 -0.000097006 0.000136824 -0.000055335 -0.000026801 -0.000002263 0.000010309 -0.000119958 0.000059855 0.000056134 0.000279589 -0.000204838 -0.000098828 0.000158028 -0.000112757 -0.000011795 0.000142960 -0.000107752 -0.000109805 -0.000425083 0.000341438 0.000026883 0.000013906 0.000028891 0.000049018 -0.000050028 -0.000037230 0.000000139 0.000021154 -0.000002337 -0.000029824 0.000009635 0.000015275 -0.000000672 -0.000004106 0.000017113 -0.000000768 0.000012301 -0.000009309 -0.000001164 0.000001909 -0.000020448 0.000001051 -0.000012044 0.000012250 0.000013838 -0.000009637 -0.000025515 0.000008391 -0.000010879 -0.000004287 -0.000001800 0.000014339 -0.000010310 -0.000003669 -0.000001424 0.000021058 -0.000027277 -0.000007034 -0.000012674 -0.000001507 -0.000012062 -0.000003472 0.000000112 -0.000003623 -0.000014426 0.000000253 -0.000017093 0.000008836 -0.000007700 0.000013900 -0.000036683 0.000005895 0.000023005 -0.000013678 -0.000000827 0.000002113 0.000030329 0.000015249 -0.000019614 -0.000001084 -0.000003755 0.000005705 0.000005052 -0.000001167 0.000007196 -0.000003050 -0.000001197 0.000009240 0.000005981 -0.000007764 0.000001747 0.000004402 285.64039999999983 AuxInfo=1/0/N:12,10,8,6,5,21,20,7,19,18,9,15,13,16,11,17,14,1,4,3,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:41ClO1O1NCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s8;s4;s10;;s2s11s13;s13;s1s11;s3s15s16;s13;s15;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000260181 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.64039999999983 0 1 AuxInfo=1/0/N:12,10,8,6,5,21,20,7,19,18,9,15,13,16,11,17,14,1,4,3,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:41ClO1O1NCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s8;s4;s10;;s2s11s13;s13;s1s11;s3s15s16;s13;s15;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30254.inp" -scrdir="/scratch/" chk=000260181-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 000260181 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000454 0.000087 0.081258 0.026646 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.627134e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1639.8342753460 258 596 258 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 285.64039999999983 AuxInfo=1/0/N:12,10,8,6,5,21,20,7,19,18,9,15,13,16,11,17,14,1,4,3,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:41ClO1O1NCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s8;s4;s10;;s2s11s13;s13;s1s11;s3s15s16;s13;s15;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.194850 0.000000 3.028186 5.521066 0.000000 3.008596 2.844424 4.828098 0.000000 6.442107 4.991754 8.672419 3.848771 0.000000 7.251087 6.511533 9.767261 5.038686 1.545359 0.000000 4.900570 4.301639 7.227556 2.464199 1.544706 2.574664 0.000000 8.759352 7.453294 11.183947 6.388529 2.580471 1.545195 3.958892 0.000000 4.446436 2.767250 6.239827 1.481167 2.558761 3.943786 1.541390 5.139142 0.000000 9.718840 8.927422 12.325660 7.618882 3.963386 2.580527 5.155106 1.545973 6.486772 0.000000 2.775324 2.419711 3.703913 1.370670 5.111289 6.378234 3.809208 7.681147 2.584855 8.956304 0.000000 11.188926 9.970287 13.717012 8.947515 5.156681 3.959439 6.498223 2.576234 7.715251 1.543877 10.252040 0.000000 4.703158 2.411369 3.707379 3.825330 7.070945 8.508346 6.043386 9.623826 4.567075 11.030568 2.570051 12.183549 0.000000 4.187453 1.271097 4.250023 2.497727 5.583843 7.022296 4.576805 8.141002 3.083408 9.543124 1.512394 10.704664 1.488175 0.000000 4.181934 3.692884 2.422180 4.302529 7.930814 9.272550 6.720066 10.510057 5.373153 11.840703 2.931877 13.085182 1.421865 2.534340 0.000000 1.826974 3.660567 2.408467 2.419751 6.266072 7.395465 4.837653 8.789221 3.842568 9.966721 1.401705 11.334127 2.876413 2.504224 2.506503 0.000000 2.796107 4.244549 1.276564 3.785037 7.620813 8.809709 6.240117 10.171703 5.121856 11.386537 2.541312 12.730273 2.552878 2.973546 1.506494 1.454768 0.000000 6.120715 2.845477 4.879856 4.997861 7.823166 9.327442 6.995901 10.297437 5.462737 11.768647 3.865747 12.808660 1.417559 2.503294 2.458271 4.293926 3.848175 0.000000 5.310618 4.862003 2.846444 5.714794 9.318222 10.676727 8.129347 11.895238 6.763838 13.240782 4.344144 14.468784 2.451542 3.822812 1.412412 3.799906 2.514677 2.830359 0.000000 6.936799 4.254382 5.100211 6.252307 9.224836 10.722091 8.356286 11.705919 6.833210 13.174164 5.019310 14.217357 2.449267 3.801357 2.833620 5.153587 4.339927 1.409516 2.452679 0.000000 6.592745 5.085940 4.258157 6.551221 9.894795 11.333722 8.853812 12.440163 7.391808 13.855151 5.209947 14.992605 2.826526 4.314523 2.447450 4.953919 3.817386 2.446770 1.412096 1.417059 0.000000 6.846755 4.864118 8.888540 4.138119 1.109491 2.179385 2.180284 2.803261 2.783225 4.245699 5.285653 5.265690 7.028582 5.573915 7.975309 6.504913 7.791964 7.668414 9.328935 9.066464 9.813783 0.000000 6.879454 4.875399 8.934089 4.156661 1.109498 2.180329 2.181841 2.815671 2.789360 4.257668 5.313720 5.284189 7.062529 5.599601 8.016377 6.539778 7.833216 7.699884 9.374063 9.103344 9.857094 1.776209 0.000000 7.136393 6.877594 9.765196 5.171527 2.181269 1.110039 2.809349 2.179889 4.241707 2.810413 6.523166 4.250636 8.756481 7.286457 9.433341 7.440007 8.871425 9.647435 10.840870 11.025009 11.565868 3.095568 2.532079 0.000000 7.086678 6.864081 9.707909 5.143575 2.180189 1.110193 2.796285 2.179059 4.228858 2.805685 6.487909 4.243778 8.719997 7.257905 9.386863 7.394584 8.820802 9.615613 10.790471 10.987404 11.519598 2.538372 3.095528 1.776397 0.000000 4.715630 4.827625 7.211784 2.709873 2.180094 2.807855 1.109636 4.253150 2.180949 5.281348 4.033189 6.687674 6.376198 4.960563 6.927753 4.891545 6.313743 7.406561 8.331622 8.730909 9.137680 3.095566 2.533418 2.585388 3.124387 0.000000 4.673577 4.822791 7.161929 2.688845 2.178524 2.802170 1.109888 4.239949 2.179530 5.265681 4.003523 6.667212 6.345737 4.938706 6.887384 4.851851 6.269489 7.380747 8.287950 8.699410 9.098044 2.531638 3.095655 3.136748 2.564845 1.784209 0.000000 9.097671 7.384043 11.399961 6.588950 2.814043 2.182136 4.256872 1.110201 5.266666 2.179917 7.827861 2.804626 9.627396 8.161340 10.585473 8.997741 10.343231 10.212873 11.949768 11.619431 12.420186 3.129479 2.593205 2.535975 3.096357 4.454902 4.784272 0.000000 9.055268 7.365284 11.346428 6.562406 2.808688 2.181159 4.244334 1.110144 5.251177 2.179399 7.793501 2.799998 9.588379 8.130099 10.538622 8.955660 10.295017 10.176580 11.898492 11.577511 12.371152 2.573881 3.140763 3.096182 2.536337 4.784814 4.427296 1.775964 0.000000 5.021609 2.523838 6.538969 2.129952 2.796636 4.240918 2.189400 5.260626 1.105334 6.669883 2.917225 7.794006 4.497552 3.062648 5.436948 4.224291 5.374532 5.232653 6.776085 6.611865 7.278588 2.562774 3.116269 4.783025 4.436210 3.102671 2.549501 5.444295 5.136594 0.000000 5.028606 2.531345 6.562725 2.130801 2.818083 4.259849 2.191056 5.293420 1.105277 6.700875 2.931179 7.834134 4.523351 3.081565 5.464538 4.239602 5.397114 5.259178 6.806934 6.641706 7.310626 3.140268 2.593000 4.454855 4.788317 2.538644 3.102839 5.186123 5.469732 1.768509 0.000000 9.634521 9.198202 12.324965 7.708002 4.251719 2.808667 5.276575 2.178743 6.672476 1.109196 9.060762 2.181882 11.223681 9.739693 11.967780 10.000636 11.435201 12.024351 13.374258 13.422409 14.046365 4.780771 4.447886 2.581747 3.129345 5.167041 5.451470 2.532490 3.093443 7.027267 6.826846 0.000000 9.588224 9.179860 12.269790 7.680266 4.244665 2.803505 5.261544 2.178097 6.656008 1.109281 9.026197 2.181547 11.186172 9.709485 11.921700 9.957345 11.386294 11.990125 13.323872 13.382655 13.998976 4.434669 4.785143 3.128400 2.570886 5.448457 5.135605 3.093402 2.534102 6.788173 7.040943 1.774642 0.000000 2.433839 3.864920 4.837617 1.026947 4.021617 4.953018 2.490089 6.416461 2.136751 7.495762 2.023484 8.911819 4.593047 3.397893 4.819813 2.541271 3.995589 5.859437 6.207885 7.042227 7.188804 4.451818 4.470662 4.956357 4.923108 2.480058 2.452792 6.717884 6.689576 2.874853 2.871403 7.498698 7.467616 0.000000 11.493667 9.965123 13.935184 9.134113 5.320708 4.286193 6.725072 2.845376 7.844813 2.198601 10.405827 1.106443 12.232132 10.765671 13.190504 11.538471 12.910433 12.787451 14.558667 14.192937 15.022111 5.490448 5.214344 4.476972 4.812259 6.856404 7.064257 2.621174 3.164227 7.964031 7.807199 2.547806 3.108404 9.171076 0.000000 11.452319 9.944223 13.883261 9.107554 5.311818 4.280413 6.710374 2.841995 7.827406 2.198069 10.372373 1.106407 12.193852 10.734572 13.145037 11.497817 12.863817 12.751149 14.508624 14.151181 14.973801 5.186310 5.503122 4.813260 4.465245 7.069776 6.819444 3.166288 2.612462 7.748960 7.992728 3.108280 2.548476 9.142906 1.785589 0.000000 11.901105 10.986776 14.528387 9.814232 6.095997 4.778246 7.351199 3.539377 8.645555 2.203842 11.143809 1.105446 13.158507 11.674084 14.012118 12.169062 13.586150 13.829541 15.406211 15.238283 15.976695 6.254839 6.273048 4.938861 4.930159 7.465012 7.443464 3.821090 3.816024 8.764299 8.803225 2.530390 2.528231 9.698145 1.786823 1.786917 0.000000 6.710171 2.497195 5.833861 5.100150 7.427639 8.963953 6.797904 9.802703 5.260927 11.311172 4.183033 12.255967 2.164621 2.680980 3.439551 4.905016 4.715451 1.094462 3.924538 2.189836 3.449060 7.196965 7.220647 9.347634 9.324840 7.286826 7.269914 9.654537 9.626007 4.922345 4.944778 11.617973 11.591417 6.054841 12.184811 12.155246 13.305091 0.000000 5.346206 5.812062 2.483143 6.293220 10.028627 11.321102 8.750715 12.606360 7.473759 13.898570 4.943973 15.180457 3.431027 4.687763 2.155529 4.117219 2.679382 3.924316 1.094286 3.455899 2.195798 10.089963 10.138358 11.431848 11.376151 8.881192 8.832934 12.705091 12.649688 7.554410 7.585419 13.989775 13.934530 6.639913 15.306755 15.252650 16.084037 5.018260 0.000000 8.016660 4.914934 6.171525 7.167719 9.901591 11.425260 9.149452 12.315893 7.610790 13.814592 5.994130 14.781258 3.442030 4.677089 3.928519 6.221461 5.434782 2.175134 3.443845 1.094905 2.181808 9.682663 9.717432 11.768832 11.734409 9.565031 9.536504 12.176661 12.136964 7.316679 7.346077 14.100552 14.063216 8.006951 14.712451 14.672372 15.826492 2.529252 4.364127 0.000000 7.485455 6.158907 4.912082 7.627252 10.989402 12.428698 9.945319 13.532624 8.486718 14.949870 6.276787 16.082744 3.921807 5.409785 3.438545 5.928004 4.689361 3.438454 2.175695 2.180988 1.095281 10.898740 10.944405 12.656582 12.607670 10.217361 10.175512 13.506160 13.454350 8.364413 8.397767 15.140554 15.090306 8.235650 16.106643 16.055370 17.069472 4.357166 2.534636 2.511728 0.000000 C17H20ClNO2 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 0 285.64039999999983 AuxInfo=1/0/N:12,10,8,6,5,21,20,7,19,18,9,15,13,16,11,17,14,1,4,3,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:41ClO1O1NCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s8;s4;s10;;s2s11s13;s13;s1s11;s3s15s16;s13;s15;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5841862 0.0883593 0.0770265 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= 14535 NPrTT= 72890 LenC2= 11117 LenP2D= 34321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.46D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 237 238 238 238 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1323.41641681917 -1322.85011387543 0.566302943738 -1323.38441119480 -0.534297319375 -1322.15210151115 1.232309683656 -1323.79880011593 -1.646698604783 -1323.81238688666 -0.013586770732 -1323.84891372051 -0.036526833847 -1323.85335563359 -0.004441913086 -1323.85414901147 -0.000793377875 -1323.85430489832 -0.000155886851 -1323.85431965922 -0.000014760903 -1323.85476622455 -0.000446565321 -1323.85476550011 0.000000724438 -1323.85476651517 -0.000001015059 -1323.85476642526 0.000000089906 -1323.85476673370 -0.000000308436 -1323.85476674508 -0.000000011382 -1323.85476674658 -0.000000001499 -1323.85476674659 -0.000000000009 -1323.85476674660 -0.000000000011 -1323.85476675 20 1.318170484996e+03 -6.383225829236e+03 2.101366302147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863293. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 1.36D+03 2.54D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 8.24D+02 5.72D+00. 123 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.97D+00 1.49D-01. 122 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.90D-03 4.00D-03. 79 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.69D-07 4.61D-05. 17 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.55D-11 5.43D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 3.64D-15 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 589 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.389 2.602 236.715 3.034 -0.873 109.261 682.168 -142.057 578.728 12.487 -6.860 181.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3112S 2018-02-20T01:40:59.000+01:00 -100.71418 -18.78057 -18.74964 -14.05257 -10.01941 -9.99311 -9.99074 -9.96788 -9.94561 -9.94043 -9.93929 -9.93127 -9.92953 -9.92902 -9.92414 -9.91202 -9.90316 -9.89640 -9.89236 -9.89207 -9.88250 -9.19285 -7.01841 -7.00491 -7.00478 -0.97686 -0.94282 -0.89070 -0.80920 -0.79456 -0.74786 -0.73672 -0.71506 -0.70451 -0.68996 -0.66386 -0.63310 -0.61840 -0.57991 -0.57895 -0.56397 -0.53395 -0.52867 -0.51794 -0.50593 -0.48910 -0.45678 -0.44717 -0.43736 -0.43038 -0.42335 -0.41034 -0.40749 -0.39891 -0.39429 -0.38519 -0.38488 -0.37817 -0.36887 -0.36215 -0.36156 -0.35330 -0.34152 -0.33846 -0.33776 -0.33467 -0.32001 -0.31483 -0.30656 -0.30649 -0.29060 -0.28731 -0.28276 -0.27984 -0.27897 -0.27554 -0.25237 -0.24591 -0.23162 -0.20754 -0.19944 -0.14430 -0.07701 -0.05240 -0.02480 -0.00897 0.03477 0.05488 0.07040 0.08050 0.08751 0.09244 0.09937 0.11087 0.11340 0.11972 0.12202 0.12534 0.13109 0.13559 0.14197 0.14928 0.15396 0.16098 0.16146 0.17153 0.17551 0.17633 0.18032 0.18641 0.18985 0.19128 0.19362 0.19760 0.21433 0.21496 0.21932 0.22205 0.23046 0.23946 0.24073 0.24901 0.25648 0.25880 0.26474 0.26713 0.27314 0.27550 0.28668 0.29136 0.29476 0.29964 0.29970 0.30211 0.31167 0.31198 0.32350 0.32582 0.33666 0.34346 0.34499 0.34992 0.35049 0.35680 0.36064 0.37136 0.37294 0.38025 0.38428 0.39474 0.39968 0.40814 0.40929 0.41453 0.41842 0.43144 0.43891 0.44148 0.46476 0.47104 0.47909 0.48235 0.48866 0.49850 0.50042 0.51131 0.52253 0.53480 0.53892 0.54913 0.55744 0.56860 0.57050 0.58532 0.60289 0.60760 0.63750 0.65677 0.66387 0.69867 0.70116 0.71577 0.72742 0.75619 0.77243 0.78397 0.82092 0.82475 0.83201 0.83864 0.85332 0.86794 0.87895 0.90952 0.92815 0.93348 0.94125 0.95993 0.96741 0.97427 0.97746 0.98971 0.99637 0.99920 1.01744 1.03302 1.05708 1.06519 1.07690 1.08260 1.08874 1.10120 1.10626 1.13098 1.13275 1.14087 1.14674 1.15716 1.16711 1.18298 1.18446 1.20128 1.21164 1.25054 1.26581 1.29744 1.33482 1.40138 1.45397 1.48049 1.53137 1.65182 1.73990 5.87086 5.90690 5.93448 8.83897 22.22558 22.44712 22.48416 22.53720 22.54980 22.56119 22.57660 22.59145 22.61569 22.62586 22.65135 22.66842 22.67727 22.67816 22.69910 22.73055 22.77080 31.50325 41.52673 41.56679 217.74323 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 Cl O O 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 -0.020364 -0.199796 -0.200973 -0.403026 -0.366128 -0.366585 -0.458159 -0.353180 -0.322572 -0.355899 0.585707 -0.695096 0.342282 -0.138228 0.291121 -0.623856 0.007772 -0.377659 -0.373956 -0.232434 -0.222075 0.197633 0.198809 0.191230 0.189852 0.213946 0.211757 0.189575 0.188857 0.241046 0.242247 0.195752 0.195343 0.322163 0.210364 0.210259 0.217125 0.289150 0.296490 0.240413 0.241093 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 Cl O O N C C C C C C C C C C C C C C C C C -0.020364 -0.199796 -0.200973 -0.080863 0.030314 0.014497 -0.032455 0.025253 0.160721 0.035195 0.585707 -0.057349 0.342282 -0.138228 0.291121 -0.623856 0.007772 -0.088509 -0.077466 0.007979 0.019018 0.00000 1.17908564e+00 -1.25101941e+00 1.02694320e-02 3.34388973e+02 2.60224065e+00 2.36714700e+02 3.03400461e+00 -8.73297751e-01 1.09261021e+02 -5.0339 -1.2243 -0.0012 0.0004 0.0008 8.2431 17.2781 29.6785 41.9918 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6535 29.5585 41.6747 47.4102 64.7043 88.1162 96.5530 97.3977 122.8815 132.6612 140.0839 145.8806 157.9793 179.5882 197.6899 219.6490 228.6236 275.1607 280.4052 304.9172 333.9231 361.0394 373.8804 415.7855 424.8602 433.8964 452.2854 483.3285 509.8055 518.8503 582.5160 642.5408 656.1796 681.0732 702.5014 723.8815 729.4016 734.4896 764.8258 797.5350 803.3043 828.2680 847.6439 856.0464 889.4677 916.7943 934.6342 959.2792 995.2593 997.9019 1002.7409 1013.4628 1023.7838 1040.2607 1053.3382 1076.1901 1078.9927 1081.3374 1086.3973 1122.1627 1147.6747 1156.8751 1172.0006 1193.5578 1227.8137 1235.5542 1236.7164 1264.4766 1270.9915 1276.0997 1284.6102 1296.6394 1296.7632 1299.4035 1314.2893 1342.5231 1357.1094 1363.2042 1389.4254 1391.4198 1399.8699 1438.1349 1458.5514 1463.2420 1464.4370 1467.3324 1469.7570 1472.4788 1477.6599 1479.2233 1485.7565 1489.7675 1523.9146 1546.7566 1577.8438 1602.1506 1609.9325 2953.1874 2956.4166 2959.0888 2966.5499 2971.1001 2973.4834 2988.8388 2998.9737 3000.8499 3009.5157 3025.9941 3040.8016 3060.0877 3069.8811 3072.5264 3137.7302 3152.7041 3163.6565 3173.0257 3462.0562 5.2402 5.0510 2.9161 1.8855 9.5588 3.8945 2.7093 2.1334 3.5314 4.1093 1.8679 5.6611 3.0680 3.9129 4.0306 7.6326 1.1292 6.6526 8.3717 4.4220 6.8605 6.1338 8.8024 3.9596 3.7420 3.9553 6.4837 4.4908 5.0826 3.2013 6.8462 1.4864 6.4643 4.3233 7.4592 1.0625 2.7109 1.1116 1.1349 9.0353 1.7203 1.1978 7.9061 3.0292 1.8950 1.2085 1.8048 6.9431 1.3929 4.5762 1.1364 1.3603 3.0821 2.6702 3.1219 3.1910 2.4004 2.2739 2.4215 2.7054 1.4988 2.6659 1.0980 1.5768 1.3353 2.2340 1.3130 2.4379 1.1970 1.3804 1.0362 1.7654 1.4410 1.0855 1.3911 1.4337 1.6335 1.6276 8.2960 1.2176 9.7872 2.3980 1.5056 1.0769 1.1219 1.0716 2.3076 1.0945 1.0435 1.0777 1.0883 1.0965 10.6727 10.5090 4.9196 6.5905 6.2739 1.0590 1.0589 1.0589 1.0592 1.0588 1.0364 1.0973 1.0996 1.0590 1.1024 1.1044 1.1048 1.1050 1.1007 1.0993 1.0863 1.0903 1.0946 1.1002 1.0752 0.0009 0.0026 0.0030 0.0025 0.0236 0.0178 0.0149 0.0119 0.0314 0.0426 0.0216 0.0710 0.0451 0.0744 0.0928 0.2170 0.0348 0.2968 0.3878 0.2422 0.4507 0.4711 0.7250 0.4033 0.3980 0.4387 0.7814 0.6181 0.7783 0.5078 1.3687 0.3616 1.6399 1.1815 2.1689 0.3280 0.8498 0.3533 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