Gaussian 09 GINC-KIMIK2032 CBGUSER 000173301 EM64L-G09RevD.01 23-Sep-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 386.6451095999997 0 1 AuxInfo=1/0/N:18,17,26,23,24,21,22,25,15,14,13,20,12,11,10,19,16,27,1,2,3,4,9,8,7,6,5/E:(20,21,22)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,24.1,25.1/rA:44ClFFFOOO1O1NCC3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s9s11;s9s12;s5s7s11;s14;s15;s6s8s12;s1s13;s13;s20;s21;s22s23;s5;s6;s2s3s4s25;s10;s9;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8025.inp" -scrdir="/scratch/" chk=000173301.chk nprocshared=4 mem=7500MB #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 000173301 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 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 15 17 17 17 18 18 18 20 21 21 22 22 23 23 24 25 25 25 26 26 26 20 27 27 27 16 25 19 26 16 19 14 15 29 11 12 13 28 14 16 15 19 20 21 17 18 30 31 32 33 34 35 22 23 36 24 37 24 38 39 27 40 41 42 43 44 1.7261 1.3511 1.3498 1.3497 1.3549 1.4312 1.3548 1.4314 1.2172 1.2171 1.386 1.3855 1.0139 1.533 1.5319 1.5019 1.0952 1.3526 1.472 1.3522 1.4721 1.391 1.3914 1.5049 1.5048 1.0952 1.0954 1.0936 1.0953 1.0952 1.0938 1.3949 1.3948 1.0862 1.3949 1.0869 1.395 1.086 1.086 1.5067 1.0956 1.0955 1.0932 1.0943 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 19 14 14 15 11 11 11 12 12 13 10 10 14 10 10 15 10 10 20 9 9 11 9 9 12 5 5 7 14 14 14 30 30 31 15 15 15 33 33 34 6 6 8 1 1 13 13 13 23 20 20 24 21 21 24 22 22 23 5 5 5 27 27 40 6 6 6 42 42 43 2 2 2 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 26 15 29 29 12 13 28 13 28 28 14 16 16 15 19 19 20 21 21 11 17 17 12 18 18 7 11 11 30 31 32 31 32 32 33 34 35 34 35 35 8 12 12 13 22 22 23 36 36 24 37 37 24 38 38 23 39 39 27 40 41 40 41 41 42 43 44 43 44 44 3 4 25 4 25 25 115.0875 115.0794 124.7967 117.5202 117.5305 112.9262 109.9185 105.2996 109.9349 105.5115 113.1703 121.1912 116.5766 122.1676 121.203 116.5973 122.1627 121.3906 118.0879 120.5215 119.5969 114.9639 125.4381 119.6209 114.9504 125.428 128.2523 108.4098 123.3379 110.1697 110.1677 112.9787 108.3736 107.5493 107.4453 110.168 110.1848 112.9676 108.3747 107.4184 107.5707 128.2648 108.3956 123.3396 121.5638 118.6882 119.748 119.7397 122.0352 118.2251 119.9943 120.9146 119.091 119.9929 120.0235 119.9836 120.0036 120.0119 119.9845 109.0769 109.4189 109.4829 109.7542 109.773 109.321 108.112 110.2303 110.2559 108.7286 108.7349 110.7119 107.7292 107.7071 110.6132 108.0985 111.2688 111.2714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 16 16 16 26 26 19 19 19 15 15 29 29 14 14 29 29 12 12 13 13 28 28 11 11 13 13 28 28 11 11 12 12 28 28 10 10 16 16 10 10 14 14 10 10 19 19 10 10 15 15 10 10 21 21 10 10 20 20 9 9 9 11 11 11 9 9 9 12 12 12 1 1 13 13 13 13 36 36 20 20 37 37 21 21 38 38 5 5 5 40 40 40 41 41 41 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 16 16 25 25 25 19 19 26 26 26 14 14 14 14 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 7 11 27 40 41 8 12 42 43 44 11 17 11 17 12 18 12 18 14 16 14 16 14 16 15 19 15 19 15 19 20 21 20 21 20 21 9 17 9 17 5 7 5 7 9 18 9 18 6 8 6 8 1 22 1 22 23 36 23 36 30 31 32 30 31 32 33 34 35 33 34 35 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 39 2 3 4 2 3 4 2 3 4 -0.0042 -179.974 -179.9959 59.9305 -59.8608 -0.0026 -179.9704 -179.9256 61.3515 -61.1803 5.1809 -175.1846 -179.4331 0.2014 -4.4815 175.2317 -179.867 -0.1539 -7.4135 169.7243 115.7487 -67.1134 -122.0426 55.0953 8.1004 -169.7326 -115.0527 67.1143 122.6017 -55.2313 117.5086 -62.4758 -117.5902 62.4254 0.098 -179.8864 1.3677 -178.2255 -175.6082 4.7985 92.8669 -87.1048 -90.0256 90.0028 -2.7154 177.6038 174.9955 -4.6853 87.7761 -92.1937 -90.0343 89.9958 0.028 -179.9774 -179.988 0.0067 179.9825 0.0306 -0.002 -179.954 60.5156 -58.9996 -179.1749 -119.8745 120.6103 0.435 58.9797 -60.5465 179.1134 -121.3263 119.1475 -1.1926 179.9814 -0.0203 -0.0134 179.9849 0.0042 -179.9626 179.958 -0.0088 0.0156 179.973 -179.9827 -0.0253 -0.011 -179.9684 179.9558 -0.0016 -59.5589 -179.2643 60.1205 60.3078 -59.3976 179.9872 -179.5152 60.7794 -59.8358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 264 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 44 44 44 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= 20100 NPrTT= 102995 LenC2= 17132 LenP2D= 52878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.25D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00125 0.00184 0.00228 0.00450 0.00544 0.00704 0.00809 0.01149 0.01339 0.01526 0.01609 0.01701 0.01834 0.01882 0.02054 0.02105 0.02156 0.02156 0.02157 0.02160 0.02174 0.02180 0.02214 0.02308 0.02353 0.03619 0.05510 0.05579 0.05674 0.06023 0.06201 0.06723 0.06861 0.07102 0.07236 0.07332 0.07497 0.08039 0.08521 0.10259 0.10676 0.10989 0.13568 0.14134 0.15069 0.15667 0.15692 0.15798 0.15873 0.15959 0.15998 0.16004 0.16005 0.16020 0.16042 0.16090 0.16179 0.16279 0.17368 0.18374 0.20160 0.21982 0.22223 0.22831 0.23314 0.23683 0.24280 0.24808 0.24901 0.24993 0.25059 0.25140 0.25542 0.25717 0.25848 0.26643 0.27287 0.28039 0.28892 0.30106 0.31537 0.31597 0.31982 0.32256 0.33135 0.34022 0.34137 0.34180 0.34242 0.34291 0.34307 0.34333 0.34358 0.34407 0.34447 0.34536 0.34707 0.35172 0.35264 0.35281 0.35364 0.36589 0.37032 0.37816 0.39396 0.40872 0.42348 0.43757 0.44389 0.45076 0.45421 0.46493 0.46858 0.47264 0.47412 0.48513 0.49148 0.50977 0.51901 0.54023 0.54915 0.62968 0.80259 0.93611 0.95902 RFO step: Lambda=-3.24963452D-09. 1 2 0.00055871 0.00000063 0.00000061 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.45324 2.66249 2.67730 2.67556 2.72637 2.76190 2.64316 2.79134 2.37228 2.38864 2.63945 2.65930 1.92973 2.91657 2.91342 2.92075 2.08337 2.62386 2.75873 2.61036 2.79770 2.67614 2.68756 2.86269 2.85809 2.08988 2.07909 2.08411 2.09320 2.09276 2.07383 2.66684 2.66273 2.07068 2.66635 2.06742 2.67109 2.06990 2.06963 2.87903 2.08848 2.08311 2.07642 2.08438 2.08505 2.01391 2.02637 2.17937 2.05028 2.04175 1.94027 1.93147 1.89167 1.93113 1.90141 1.86569 2.11595 1.99317 2.17312 2.10983 2.06451 2.10781 2.17312 2.07715 2.03291 2.06078 1.98532 2.23697 2.07126 1.97730 2.23413 2.10202 1.98943 2.19126 1.93045 1.94715 1.93818 1.89840 1.89420 1.85295 1.92511 1.92931 1.93204 1.88048 1.91059 1.88513 2.11691 1.92334 2.24294 2.12443 2.02259 2.13617 2.13374 2.06639 2.08305 2.08786 2.08831 2.10701 2.08840 2.09614 2.09864 2.08727 2.08845 2.10746 1.89489 1.92772 1.90039 1.91582 1.89754 1.92688 1.82219 1.92510 1.92569 1.94220 1.94425 1.90360 1.87311 1.85986 1.97324 1.86150 1.92065 1.96934 0.09786 -3.07498 2.10965 0.00824 -2.11032 0.01239 -3.12986 3.10225 1.01418 -1.09014 0.18323 -2.94339 -3.12819 0.02837 -0.19694 2.91339 3.11373 -0.05912 -0.40100 2.78536 1.75236 -1.34447 -2.49026 0.69610 0.38643 -2.80354 -1.76712 1.32610 2.46988 -0.72009 2.04712 -1.08961 -2.07744 1.06902 -0.00941 3.13705 0.14364 -3.01538 -3.04751 0.07665 -3.08786 0.02063 0.10019 -3.07451 -0.11841 3.05963 3.07276 -0.03239 0.11093 -3.03138 -3.07898 0.06190 0.00849 -3.13182 -3.13786 0.00501 3.13374 -0.00875 -0.00337 3.13732 -0.18525 -2.30084 1.91899 2.97314 0.85755 -1.20580 0.85002 -1.22784 2.96726 -2.32638 1.87895 -0.20914 3.13972 -0.00452 -0.00308 3.13587 -0.00017 -3.14062 -3.14086 0.00188 -0.00071 3.14007 -3.13963 0.00114 0.00228 -3.13849 -3.14046 0.00196 -1.07795 3.11112 1.03431 1.03082 -1.06329 -3.14010 3.14021 1.04609 -1.03071 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00010 0.00008 -0.00001 0.00001 0.00004 -0.00007 -0.00005 -0.00006 -0.00001 -0.00005 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00007 -0.00008 -0.00008 -0.00002 -0.00003 -0.00003 0.00004 0.00002 0.00001 0.00013 0.00011 0.00010 0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00010 -0.00008 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00018 0.00021 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00003 0.00002 0.00005 -0.00028 -0.00028 -0.00029 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00018 0.00004 0.00023 0.00003 0.00005 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00006 0.00000 -0.00005 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00005 -0.00005 -0.00008 -0.00006 -0.00003 -0.00003 -0.00001 0.00001 -0.00021 0.00006 -0.00016 0.00025 0.00028 0.00020 0.00023 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00004 0.00007 0.00005 0.00006 0.00236 0.00237 0.00211 0.00257 0.00258 0.00231 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00005 -0.00003 -0.00010 -0.00006 -0.00004 -0.00010 -0.00006 -0.00004 -0.00010 3.45326 2.66259 2.67721 2.67554 2.72641 2.76189 2.64317 2.79135 2.37227 2.38863 2.63944 2.65932 1.92973 2.91658 2.91340 2.92075 2.08336 2.62386 2.75872 2.61036 2.79772 2.67614 2.68756 2.86270 2.85808 2.08988 2.07909 2.08411 2.09322 2.09275 2.07383 2.66684 2.66273 2.07068 2.66635 2.06742 2.67110 2.06990 2.06963 2.87903 2.08849 2.08311 2.07642 2.08438 2.08505 2.01390 2.02637 2.17937 2.05028 2.04174 1.94028 1.93146 1.89168 1.93110 1.90141 1.86569 2.11594 1.99315 2.17314 2.10983 2.06449 2.10784 2.17312 2.07714 2.03291 2.06078 1.98533 2.23696 2.07125 1.97727 2.23416 2.10202 1.98942 2.19128 1.93045 1.94716 1.93817 1.89841 1.89420 1.85294 1.92508 1.92933 1.93202 1.88047 1.91042 1.88534 2.11690 1.92332 2.24296 2.12443 2.02258 2.13617 2.13374 2.06639 2.08306 2.08786 2.08831 2.10701 2.08840 2.09615 2.09864 2.08728 2.08845 2.10746 1.89490 1.92771 1.90038 1.91581 1.89755 1.92688 1.82219 1.92510 1.92569 1.94220 1.94424 1.90360 1.87309 1.85985 1.97319 1.86152 1.92069 1.96935 0.09785 -3.07497 2.10960 0.00820 -2.11035 0.01242 -3.12982 3.10198 1.01389 -1.09043 0.18324 -2.94335 -3.12822 0.02837 -0.19694 2.91358 3.11377 -0.05890 -0.40098 2.78541 1.75235 -1.34445 -2.49026 0.69612 0.38641 -2.80360 -1.76712 1.32605 2.46989 -0.72012 2.04713 -1.08959 -2.07744 1.06903 -0.00941 3.13705 0.14362 -3.01543 -3.04756 0.07658 -3.08791 0.02059 0.10016 -3.07452 -0.11841 3.05941 3.07282 -0.03255 0.11119 -3.03110 -3.07877 0.06212 0.00848 -3.13180 -3.13787 0.00504 3.13374 -0.00876 -0.00337 3.13731 -0.18521 -2.30081 1.91903 2.97321 0.85761 -1.20573 0.85238 -1.22547 2.96937 -2.32381 1.88152 -0.20683 3.13973 -0.00450 -0.00311 3.13585 -0.00019 -3.14063 -3.14087 0.00188 -0.00071 3.14007 -3.13963 0.00114 0.00230 -3.13847 -3.14045 0.00197 -1.07800 3.11109 1.03422 1.03076 -1.06333 -3.14020 3.14015 1.04606 -1.03081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.004723 0.000559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.781626e-09 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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 15 17 17 17 18 18 18 20 21 21 22 22 23 23 24 25 25 25 26 26 26 20 27 27 27 16 25 19 26 16 19 14 15 29 11 12 13 28 14 16 15 19 20 21 17 18 30 31 32 33 34 35 22 23 36 24 37 24 38 39 27 40 41 42 43 44 1.8274 1.4089 1.4168 1.4158 1.4427 1.4615 1.3987 1.4771 1.2554 1.264 1.3967 1.4072 1.0212 1.5434 1.5417 1.5456 1.1025 1.3885 1.4599 1.3813 1.4805 1.4162 1.4222 1.5149 1.5124 1.1059 1.1002 1.1029 1.1077 1.1074 1.0974 1.4112 1.4091 1.0958 1.411 1.094 1.4135 1.0953 1.0952 1.5235 1.1052 1.1023 1.0988 1.103 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 19 14 14 15 11 11 11 12 12 13 10 10 14 10 10 15 10 10 20 9 9 11 9 9 12 5 5 7 14 14 14 30 30 31 15 15 15 33 33 34 6 6 8 1 1 13 13 13 23 20 20 24 21 21 24 22 22 23 5 5 5 27 27 40 6 6 6 42 42 43 2 2 2 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 26 15 29 29 12 13 28 13 28 28 14 16 16 15 19 19 20 21 21 11 17 17 12 18 18 7 11 11 30 31 32 31 32 32 33 34 35 34 35 35 8 12 12 13 22 22 23 36 36 24 37 37 24 38 38 23 39 39 27 40 41 40 41 41 42 43 44 43 44 44 3 4 25 4 25 25 115.3887 116.1023 124.8684 117.4726 116.9836 111.1691 110.665 108.3848 110.6457 108.9426 106.896 121.2352 114.2001 124.5103 120.8846 118.2879 120.7686 124.5105 119.0116 116.4773 118.0738 113.7505 128.1691 118.6744 113.2908 128.0061 120.437 113.9859 125.5501 110.6064 111.5637 111.0498 108.7705 108.5299 106.166 110.3006 110.5411 110.6976 107.7434 109.4688 108.0101 121.29 110.1991 128.5109 121.7209 115.8856 122.3935 122.2543 118.3955 119.3502 119.6256 119.6515 120.7227 119.6567 120.1002 120.2431 119.592 119.6592 120.7488 108.5694 110.45 108.8843 109.7684 108.7211 110.402 104.4037 110.3001 110.3341 111.2798 111.3972 109.0682 107.3211 106.5622 113.0582 106.6561 110.0453 112.8349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 16 16 16 26 26 19 19 19 15 15 29 29 14 14 29 29 12 12 13 13 28 28 11 11 13 13 28 28 11 11 12 12 28 28 10 10 16 16 10 10 14 14 10 10 19 19 10 10 15 15 10 10 21 21 10 10 20 20 9 9 9 11 11 11 9 9 9 12 12 12 1 1 13 13 13 13 36 36 20 20 37 37 21 21 38 38 5 5 5 40 40 40 41 41 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 16 16 25 25 25 19 19 26 26 26 14 14 14 14 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 7 11 27 40 41 8 12 42 43 44 11 17 11 17 12 18 12 18 14 16 14 16 14 16 15 19 15 19 15 19 20 21 20 21 20 21 9 17 9 17 5 7 5 7 9 18 9 18 6 8 6 8 1 22 1 22 23 36 23 36 30 31 32 30 31 32 33 34 35 33 34 35 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 39 2 3 4 2 3 4 2 3 5.6068 -176.1834 120.8738 0.4719 -120.9122 0.71 -179.3278 177.746 58.108 -62.4602 10.4982 -168.6439 -179.2323 1.6256 -11.2837 166.9251 178.4037 -3.3874 -22.9757 159.5893 100.4026 -77.0325 -142.6813 39.8837 22.1407 -160.631 -101.2486 75.9797 141.5139 -41.2578 117.2912 -62.4298 -119.0287 61.2502 -0.5393 179.7396 8.2302 -172.7686 -174.6092 4.392 -176.9211 1.1818 5.7405 -176.1566 -6.7844 175.3036 176.0561 -1.8558 6.3561 -173.6853 -176.4123 3.5463 0.4866 -179.4402 -179.7859 0.2873 179.5499 -0.5015 -0.1933 179.7552 -10.6143 -131.8286 109.9502 170.3485 49.1342 -69.087 48.7027 -70.3499 170.0115 -133.2918 107.6556 -11.983 179.8925 -0.2587 -0.1768 179.6721 -0.0099 -179.9444 -179.9579 0.1075 -0.0406 179.9125 -179.8878 0.0654 0.1307 -179.822 -179.9349 0.1124 -61.7619 178.2542 59.2619 59.0617 -60.9222 -179.9145 179.9207 59.9368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.6451095999997 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4.727752 4.713602 2.740306 2.670714 3.437371 4.079060 4.621500 4.878073 4.969669 3.728989 6.103817 0.000000 7.120564 6.645651 8.168678 6.477948 4.815980 5.660838 5.700743 4.987112 1.021171 3.872128 3.301258 3.304520 4.672477 2.075968 2.080190 4.586032 2.524317 2.515554 4.564503 6.084069 4.362532 7.013719 5.566049 6.794914 6.264196 6.977043 6.760463 4.782249 0.000000 7.737688 5.304965 6.644231 4.680425 3.808706 7.048693 5.463521 6.861693 2.487722 4.701443 3.481479 4.773244 5.416567 2.167286 3.887433 4.216173 1.105918 4.614892 6.205372 6.736661 5.098444 7.605472 6.182168 7.365679 5.088466 8.477522 5.271423 5.525405 2.117501 0.000000 6.906056 3.512319 4.958633 3.149996 2.440065 6.994303 4.262129 7.376038 3.253514 4.350608 2.913820 4.991053 4.837295 2.174951 4.556684 3.088714 1.100209 5.677019 6.467287 5.956538 4.636958 6.745807 5.600138 6.591093 3.559825 8.471013 3.562897 5.066028 3.396705 1.793476 0.000000 7.229251 4.676110 5.528562 3.745006 2.539025 6.864784 4.488244 7.097050 3.116110 4.471773 3.019367 4.867306 5.448638 2.170550 4.346651 3.270237 1.102863 5.339462 6.270741 6.609366 5.565047 7.649540 6.755872 7.714312 3.737718 8.298860 4.230365 4.992629 3.199161 1.792927 1.761371 0.000000 7.563948 8.644848 10.319523 8.774951 6.868917 5.312773 7.161408 3.777183 2.644912 4.613379 4.822920 3.370794 5.182197 4.035489 2.162608 6.273993 4.872495 1.107676 3.955139 6.483860 4.776548 7.286014 5.797605 6.990206 8.324342 6.294132 8.914402 5.474641 2.390007 4.465150 5.664348 5.534886 0.000000 7.541775 8.932143 10.300180 8.812171 6.679239 5.014993 6.982383 3.456037 2.807782 4.580152 4.746804 3.242822 5.599275 4.058379 2.165476 6.118083 4.920212 1.107441 3.681129 6.852775 5.626839 7.904487 6.853540 7.905862 8.113196 5.940631 8.939426 5.176799 2.704140 4.668041 5.905758 5.248931 1.789147 0.000000 6.822124 9.264332 10.838176 9.564683 7.250833 4.056675 7.040665 2.112124 3.372501 4.279730 4.967593 2.760388 4.947583 4.620784 2.159871 6.386325 5.794173 1.097421 2.667489 6.046649 4.934336 6.951450 5.994576 6.929740 8.658978 4.787338 9.485687 4.876525 3.579587 5.669765 6.616772 6.318976 1.800437 1.783894 0.000000 5.006360 5.682135 7.710543 6.689728 4.864605 4.555639 4.623410 4.774157 2.799119 2.720669 2.949770 2.922120 2.169219 2.943091 2.921928 4.015593 3.984864 3.976065 3.989860 3.407147 1.095758 3.903203 2.167875 3.430191 6.066724 5.843956 6.404316 3.774027 3.399270 4.226750 4.054218 4.953525 3.909308 4.892009 4.390652 0.000000 2.836300 6.928364 8.531923 8.860965 6.944962 5.038729 5.053230 6.777107 7.177533 4.792352 5.721493 5.741126 3.458033 6.796535 6.812415 5.710791 7.923941 7.973641 5.825926 2.171663 3.901345 1.094034 3.438728 2.182888 7.349737 5.575550 7.812147 4.758741 8.070685 8.627575 7.683881 8.565458 8.313001 8.867989 7.864867 4.997102 0.000000 5.726915 6.413713 8.630719 7.939458 6.607224 6.044796 6.056220 6.460049 5.262817 4.733653 5.118118 5.110205 3.465291 5.298222 5.299822 5.784432 6.092441 6.126011 5.787855 3.901892 2.175613 3.436378 1.095344 2.181129 7.504268 7.046969 7.513266 5.579237 5.724648 6.290257 5.824899 7.109835 5.871160 7.148437 6.312496 2.495479 4.350035 0.000000 4.925183 7.005915 9.014519 8.951125 7.491642 6.242064 6.232195 7.314653 7.058111 5.507161 6.196219 6.206288 3.962718 6.861689 6.876177 6.468973 7.801390 7.856645 6.533134 3.430892 3.438401 2.172478 2.186404 1.095203 8.066487 6.942976 8.160424 5.953734 7.738756 8.257412 7.448664 8.676519 7.855530 8.878227 7.837572 4.341723 2.511870 2.525130 0.000000 5.315949 2.715548 2.680662 3.389005 2.118068 7.018931 2.198224 8.560035 6.122784 4.872035 3.930759 6.272228 5.224817 4.769744 6.781401 2.480777 4.808699 8.251722 7.335998 5.414615 5.932794 6.237710 6.697580 6.835360 1.105177 8.274090 2.163673 4.692755 6.823847 5.892972 4.352796 4.613369 8.704430 8.502477 8.859349 6.170762 6.666996 7.426251 7.643699 0.000000 6.747636 3.373151 2.655686 2.698319 2.096215 7.870148 3.450629 9.101214 6.185526 5.644185 4.402846 6.801637 6.340649 4.833819 7.035744 3.181494 4.447812 8.380788 7.968270 6.812585 6.958088 7.763904 7.893145 8.262643 1.102334 9.173488 2.148094 5.540976 6.701492 5.455610 4.123244 3.879092 8.818186 8.415171 9.124658 6.937179 8.303831 8.525954 9.126382 1.812719 0.000000 3.382736 9.531454 10.693701 10.618937 7.834400 2.048582 5.971583 3.780789 6.792366 4.490082 5.942592 4.408038 4.607097 6.935837 5.698284 6.434049 8.415274 6.371198 3.313442 4.202580 5.716087 5.034668 6.364400 6.069302 8.615807 1.098794 9.777094 3.864373 7.709117 9.037984 8.830330 8.718351 7.235044 6.895134 5.811293 6.311657 5.159230 7.326053 6.862027 8.094355 9.129819 0.000000 4.478479 10.081924 11.507801 11.127099 8.397959 2.128146 6.827832 2.676169 6.414200 4.667258 6.182890 4.078995 4.678149 6.898290 5.139922 7.019591 8.412105 5.464656 2.720549 4.595605 5.422376 5.273118 6.012830 5.947281 9.392370 1.103009 10.441626 4.440121 7.205567 8.835857 8.906154 8.863250 6.216080 6.101540 4.693963 5.857933 5.599673 6.801580 6.696751 9.021435 9.971739 1.817605 0.000000 4.778670 10.212026 11.358784 10.980550 8.139383 2.128840 6.663684 2.726379 6.402419 4.732267 6.093104 4.105276 5.263260 6.816453 5.150709 6.843618 8.282932 5.472760 2.752549 5.319428 6.242589 6.307649 7.109631 7.140115 9.102796 1.103361 10.328927 4.247115 7.196417 8.762684 8.901735 8.519628 6.432699 5.808159 4.792330 6.554329 6.648639 7.965074 8.011592 8.767557 9.499875 1.819168 1.797001 0.000000 0.2505152 0.1139759 0.0972426 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= 298 298 298 298 298 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 102995 LenC2= 16786 LenP2D= 51522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.47D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 298 298 298 298 298 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1809.08361391484 -1809.02830935804 0.055304556799 -1809.42007464509 -0.391765287046 -1809.34462961550 0.075445029582 -1809.59472697966 -0.250097364154 -1809.62218361763 -0.027456637968 -1809.62377625802 -0.001592640394 -1809.62463887142 -0.000862613401 -1809.62469112974 -0.000052258320 -1809.62469542142 -0.000004291682 -1809.62486982958 -0.000174408153 -1809.62487253168 -0.000002702101 -1809.62486986110 0.000002670580 -1809.62487394834 -0.000004087238 -1809.62487403734 -0.000000089006 -1809.62487404036 -0.000000003022 -1809.62487404063 -0.000000000267 -1809.62487404068 -0.000000000045 -1809.62487404069 -0.000000000013 -1809.62487404 19 1.804355783336e+03 -9.974332648973e+03 3.503123754367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 983040000 MDV= 982839883 LenX= 982839883 LenY= 982742098 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.51251532e-01 1.39063145e+00 -5.98683476e-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 17 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009109651 -0.004332076 0.046588871 -0.014255062 -0.046858053 -0.017797605 0.046904521 -0.004598330 0.023921329 0.007681986 0.031596321 -0.042407836 0.017915848 -0.009524196 -0.020406826 -0.005154673 0.011043631 0.018671208 0.022560084 0.008323035 0.051945752 -0.023798942 -0.048250463 -0.023288267 -0.001999824 0.019931026 -0.013946688 -0.007337480 0.016357852 0.007511879 -0.018584781 -0.003295457 -0.006072162 0.017431390 0.012297434 0.002028341 -0.008424862 0.011806063 0.013396761 0.011246558 0.001898653 0.000827472 -0.010730853 -0.008021200 -0.002120581 -0.047608496 0.005073141 -0.035086136 -0.001354613 -0.001329639 0.001017742 0.000609409 0.000040221 0.002969770 0.035211897 0.041304219 -0.003724459 0.010904421 -0.006997131 -0.035620879 0.005616987 -0.006308632 -0.014157142 0.004547004 -0.013681900 0.003997024 0.001340478 0.003040989 -0.011208418 0.003854342 -0.007176533 -0.003814219 0.014666482 0.001884488 0.019573025 -0.019939002 -0.013440298 0.013550383 -0.036539723 0.012671770 0.021209831 0.002283502 -0.011135395 0.007595948 -0.000815294 0.003915486 -0.002839002 -0.002477836 0.007179555 0.002025346 0.001722889 0.002265542 -0.007158443 0.003121078 -0.002115548 0.002537636 0.000220145 0.001519487 -0.007708619 -0.003846382 0.007103694 0.001519983 -0.001038469 -0.004357181 0.001126763 -0.003158601 0.007001363 0.001838994 0.000332021 -0.003895009 0.004716550 0.001498609 0.000044268 -0.006404166 0.002641254 -0.005552320 -0.001783734 0.002940907 -0.002512865 0.005606480 0.004648756 0.003785704 0.004129223 0.000836957 0.004565621 0.004098551 -0.000326998 -0.007312370 -0.001791072 -0.004235988 -0.003954969 -0.005068608 0.051945752 0.016073630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1809.69285907017 -1809.69286970602 -0.000010635845 -1809.69286943845 0.000000267571 -1809.69286976009 -0.000000321646 -1809.69286977619 -0.000000016094 -1809.69286977836 -0.000000002170 -1809.69286977830 0.000000000054 -1809.69286977839 -0.000000000081 -1809.69286978 8 1.802193245617e+03 -9.810334437787e+03 3.422733850739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 983040000 MDV= 982839883 LenX= 982839883 LenY= 982742098 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -100.688952 -24.312505 -24.311570 -24.310374 -18.817131 -18.799601 -18.763137 -18.750815 -14.068346 -10.158983 -10.032929 -10.024798 -9.991044 -9.987652 -9.980242 -9.960253 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0.852862 0.874157 0.881704 0.895957 0.900426 0.913611 0.923091 0.930982 0.937002 0.941754 0.949820 0.957516 0.972987 0.979910 0.992208 1.013729 1.031297 1.045088 1.049520 1.058029 1.062001 1.077947 1.082534 1.089636 1.098066 1.102579 1.105705 1.109679 1.127425 1.134361 1.147212 1.159491 1.167268 1.190108 1.199203 1.200454 1.229264 1.238680 1.259380 1.269758 1.301389 1.316948 1.356433 1.387021 1.441810 1.484128 1.542260 1.680193 1.687306 1.753092 1.779373 1.797102 1.857435 2.115907 5.923744 5.929323 5.963023 8.887584 22.253789 22.284545 22.411842 22.418153 22.516993 22.520446 22.550403 22.570458 22.579120 22.589351 22.618875 22.628531 22.674223 22.691134 22.709991 22.724880 22.740480 22.790263 31.492792 41.505308 41.527701 41.564232 41.568330 52.897314 52.917773 53.027423 217.797329 137.016820 37.166968 37.166869 37.167043 29.115939 29.115547 29.116574 29.117121 22.043941 15.965674 15.955334 15.955918 15.956130 15.956210 15.956118 15.955472 15.958362 15.953730 15.954195 15.956249 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2.980103 2.952887 2.905161 2.861573 2.743729 2.841446 2.920938 2.751802 3.070946 2.877567 2.956921 2.993043 3.054848 2.823121 2.791006 3.034802 2.916556 3.160210 2.961103 3.049512 3.043709 2.935201 3.057118 3.058255 2.943943 2.766687 2.871470 3.313532 2.982362 3.225316 3.601624 3.109683 3.641391 5.159660 5.093121 5.495431 5.427167 6.214759 6.266428 6.441044 16.521296 16.573707 16.509288 34.893210 57.395677 57.407644 57.405082 57.411151 57.390763 57.388962 57.403676 57.405775 57.403158 57.407091 57.391061 57.387813 57.396013 57.400791 57.407519 57.399344 57.385792 57.388724 80.071691 105.848593 105.848228 105.839641 105.839810 135.442093 135.438241 135.434685 562.001302 1.802193245617D+03 PT41777.500S 2017-09-24T00:47:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl F F F O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.016396 -0.127542 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-0.01121 -0.00931 -0.01114 0.00111 0.01076 -0.01136 -0.00605 0.00393 0.00156 0.04974 -0.00530 -0.01238 0.00045 0.00006 0.00044 0.00195 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97481 1.00969 1.08891 0.93438 1.80226 1.80309 1.78216 0.22764 0.22715 0.22900 0.91363 0.92875 0.66019 0.96801 0.95872 0.58589 1.13103 0.86124 1.03249 0.90905 1.41100 1.22957 1.26845 0.49688 0.40102 0.41235 1.13104 0.86124 1.03177 0.91121 1.17316 1.39971 1.33460 0.36537 0.49623 0.46060 1.13103 0.86125 1.03115 0.91190 1.40648 1.18275 1.31898 0.49549 0.38084 0.44718 1.13241 0.85927 0.94809 0.91207 0.99289 1.19125 1.22798 0.21793 0.39133 0.43420 1.13240 0.85927 0.95020 0.90216 1.16022 1.12192 1.13466 0.36350 0.31870 0.33428 1.13253 0.85913 0.97465 0.86977 1.24334 1.07253 1.05999 0.42986 0.29164 0.31046 1.13251 0.85919 0.97116 0.86519 1.06576 1.16603 1.14951 0.23568 0.42309 0.41314 1.15912 0.83109 0.82322 0.76393 0.98560 1.07173 1.06825 0.09655 0.32549 0.30289 1.17424 0.81392 0.71189 0.74056 0.83896 0.84947 0.96050 0.03988 -0.00961 0.26476 1.17424 0.81396 0.73416 0.45533 0.86867 0.88513 0.87377 0.00129 -0.00906 0.09638 1.17428 0.81393 0.73887 0.44867 0.87468 0.87388 0.86506 -0.09865 0.06615 0.09901 1.17441 0.81377 0.75434 0.37585 0.78075 0.88987 0.90286 0.19854 -0.25550 -0.30162 1.17446 0.81387 0.76463 0.36075 0.82998 0.87548 0.82611 -0.02857 0.04042 0.11050 1.17445 0.81390 0.76240 0.37689 0.83373 0.85985 0.84247 -0.07137 0.10475 0.11971 1.17461 0.81365 0.79864 0.29174 0.83557 0.78387 0.82714 0.08336 0.09815 0.15096 1.17417 0.81425 0.72599 0.72017 0.91787 0.89962 0.92313 0.17768 0.20523 0.19792 1.17414 0.81428 0.72092 0.73676 0.91646 0.93114 0.90278 0.19483 0.24251 0.17999 1.17459 0.81374 0.79536 0.29792 0.90176 0.77889 0.77193 0.08809 0.13310 0.13444 1.17450 0.81377 0.74140 0.78104 0.82918 0.95112 0.74738 0.23648 0.10284 -0.01150 1.17438 0.81395 0.75214 0.56120 0.76856 0.93384 0.91203 0.23248 0.14999 0.07338 1.17438 0.81406 0.75437 0.51534 0.77621 0.92068 0.91897 0.22559 0.11170 0.02016 1.17439 0.81413 0.75370 0.52371 0.76811 0.90594 0.93750 0.23743 -0.02009 0.14945 1.17442 0.81416 0.75539 0.54234 0.76347 0.92910 0.91098 0.23986 0.09312 0.01796 1.17429 0.81418 0.74682 0.62674 0.73338 1.02086 0.87791 0.02152 0.22336 0.11121 1.17436 0.81430 0.75203 0.66911 0.80657 0.89783 0.92572 0.10741 0.16961 0.18081 1.17494 0.81382 0.83269 0.25011 0.81665 0.68155 0.77005 0.07948 0.07675 0.08154 0.50528 0.19002 0.49659 0.19974 0.51266 0.29363 0.50348 0.22030 0.50297 0.23020 0.50714 0.27537 0.50450 0.25180 0.49774 0.17847 0.51767 0.24908 0.51218 0.23378 0.51571 0.25789 0.51521 0.25222 0.49566 0.22062 0.50814 0.23279 0.51211 0.24859 0.50982 0.25060 0.51029 0.25324 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 Cl F F F O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.062116 -0.153084 -0.164933 -0.167060 -0.307425 -0.277304 -0.243892 -0.281237 -0.427872 -0.384553 0.106133 0.144116 0.666724 0.232389 0.183213 0.142323 -0.756007 -0.813814 0.110181 -0.366211 -0.371927 -0.231463 -0.244280 -0.240791 -0.350275 -0.497762 0.422423 0.304697 0.303672 0.193717 0.276226 0.266831 0.217487 0.243697 0.323786 0.233250 0.254033 0.226395 0.232567 0.283721 0.259068 0.239300 0.239587 0.236470 0.00000 -7.64336534e-01 1.24157634e+00 -1.10168380e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9427 3.1558 -2.8002 4.6448 -184.3784 -141.6446 -149.8430 -1.0390 1.9063 -2.5021 -25.7564 16.9774 8.7790 -1.0390 1.9063 -2.5021 24.6656 -10.9591 -79.8703 -3.9200 -33.2591 25.0068 10.4556 17.2946 -51.3500 41.2951 -8831.3351 -3721.1148 -1812.1408 -757.0838 -365.9790 -826.6914 167.9095 -221.8946 188.2047 -1951.2847 -1482.3651 -886.3177 -8.5569 -40.7299 -222.2920 0 -1809.6928698 8.197E-9 6.265E-6 -19.149286,12.6222869,6.5269991,-0.7724467,1.4172976,-1.8602329 C01 [X(C18H17Cl1F3N1O4)] -0.7643365 1.2415763 -1.1016838 @ -0.000001650 -0.000001137 0.000003613 -0.000003612 -0.000024159 -0.000017312 -0.000017509 -0.000002257 -0.000010597 -0.000000368 -0.000009071 0.000004287 0.000007883 0.000000699 0.000003061 0.000001672 -0.000002876 0.000002564 -0.000001203 0.000004892 -0.000006572 0.000005545 0.000004115 -0.000003051 0.000004014 -0.000000459 -0.000001186 -0.000001750 -0.000002631 -0.000001531 0.000001713 0.000005617 -0.000003155 0.000005204 -0.000002421 0.000004063 -0.000000909 0.000001234 -0.000000312 -0.000002180 -0.000003736 0.000001719 -0.000005280 0.000006458 0.000001499 -0.000003657 -0.000016370 0.000012225 0.000004328 0.000001403 0.000001048 0.000008175 0.000002535 0.000006344 -0.000006483 0.000006840 -0.000004827 -0.000003404 0.000001895 -0.000008055 0.000000576 0.000001378 -0.000001015 -0.000001392 -0.000000994 -0.000000797 -0.000001892 0.000001663 -0.000001477 -0.000001208 0.000000460 -0.000001852 -0.000004108 -0.000003058 -0.000004418 -0.000000185 0.000001470 -0.000002742 0.000025810 0.000024200 0.000032905 -0.000000993 -0.000001228 0.000000103 0.000002193 0.000001620 0.000001659 0.000002045 0.000001093 0.000001867 0.000000359 0.000000716 0.000001696 0.000000978 -0.000000556 0.000002128 -0.000001372 0.000000483 -0.000000641 0.000000564 -0.000000068 0.000000402 -0.000001551 0.000003147 -0.000002977 0.000000092 0.000001775 -0.000000382 -0.000002552 -0.000000136 -0.000002493 -0.000000660 0.000001695 -0.000001544 -0.000002048 0.000000955 -0.000002627 -0.000000207 -0.000004470 0.000000447 0.000000119 -0.000002521 0.000002335 -0.000002393 0.000000070 -0.000001756 -0.000001769 0.000001287 -0.000001788 -0.000000935 0.000000446 -0.000000854 386.6451095999997 AuxInfo=1/0/N:18,17,26,23,24,21,22,25,15,14,13,20,12,11,10,19,16,27,1,2,3,4,9,8,7,6,5/E:(20,21,22)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,24.1,25.1/rA:44ClFFFOOO1O1NCC3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s9s11;s9s12;s5s7s11;s14;s15;s6s8s12;s1s13;s13;s20;s21;s22s23;s5;s6;s2s3s4s25;s10;s9;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000173301 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H17ClF3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.6451095999997 0 1 AuxInfo=1/0/N:18,17,26,23,24,21,22,25,15,14,13,20,12,11,10,19,16,27,1,2,3,4,9,8,7,6,5/E:(20,21,22)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,24.1,25.1/rA:44ClFFFOOO1O1NCC3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s9s11;s9s12;s5s7s11;s14;s15;s6s8s12;s1s13;s13;s20;s21;s22s23;s5;s6;s2s3s4s25;s10;s9;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5241.inp" -scrdir="/scratch/" chk=000173301-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 000173301 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 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000039 0.111086 0.025557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.172976e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2775.7144689857 312 728 312 104 104 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 44 44 44 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 0 386.6451095999997 AuxInfo=1/0/N:18,17,26,23,24,21,22,25,15,14,13,20,12,11,10,19,16,27,1,2,3,4,9,8,7,6,5/E:(20,21,22)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,24.1,25.1/rA:44ClFFFOOO1O1NCC3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s9s11;s9s12;s5s7s11;s14;s15;s6s8s12;s1s13;s13;s20;s21;s22s23;s5;s6;s2s3s4s25;s10;s9;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.596996 0.000000 7.760806 2.276158 0.000000 8.056688 2.264282 2.271947 0.000000 5.574500 2.890678 3.674302 2.866643 0.000000 3.230881 8.198236 9.517685 9.096033 6.317877 0.000000 3.346428 3.836478 4.735561 4.844900 2.343592 4.846175 0.000000 5.455068 9.401238 10.868154 9.998563 7.359845 2.321754 6.497377 0.000000 6.107986 6.177268 7.714207 6.243277 4.228661 4.752331 4.804281 4.382979 0.000000 3.264740 5.660794 7.124761 6.482123 3.821291 2.698485 2.848842 3.805197 2.853342 0.000000 4.311589 4.535665 5.930988 5.037255 2.434140 4.168241 2.416228 5.000387 2.388330 1.543381 0.000000 4.327752 6.959830 8.451482 7.540388 4.947066 2.361814 4.324958 2.473860 2.398730 1.541713 2.545083 0.000000 2.840083 5.556307 7.300284 6.845714 4.498654 3.142608 3.244103 4.391503 3.738901 1.545593 2.540580 2.538912 0.000000 5.626306 4.877229 6.328276 4.945431 2.840999 4.998243 3.680098 5.234365 1.396736 2.555856 1.388487 2.878658 3.465601 0.000000 5.630737 7.141057 8.682744 7.427853 5.110467 3.656656 5.101169 2.981516 1.407243 2.543875 2.863833 1.381340 3.461535 2.485676 0.000000 4.190849 3.561117 4.670491 4.190932 1.442733 4.961820 1.255358 6.207512 3.764486 2.521988 1.459857 3.835431 3.197114 2.521087 4.309355 0.000000 6.882841 4.470310 5.756964 3.971349 2.714335 6.499964 4.405237 6.659685 2.439273 4.005468 2.611979 4.374313 4.777551 1.514869 3.781355 3.153099 0.000000 6.900162 8.530789 10.078583 8.671628 6.499123 4.447799 6.601395 2.912272 2.439446 3.993557 4.352960 2.601611 4.787643 3.769031 1.512436 5.793959 4.812138 0.000000 4.327951 8.241543 9.679494 8.928098 6.238352 1.398698 5.247016 1.264012 3.767582 2.594618 3.892927 1.480481 3.263788 4.349931 2.488434 5.018641 5.838941 3.071299 0.000000 1.827378 5.942383 7.564797 7.518823 5.231415 3.364874 3.445392 5.092032 5.136482 2.621926 3.655068 3.665770 1.416151 4.765169 4.770141 3.877816 6.014788 6.039956 3.981872 0.000000 4.130449 5.608115 7.622059 6.919171 4.977502 4.183717 4.244255 4.858074 3.625112 2.558052 3.114181 3.102356 1.422195 3.552164 3.545728 3.932680 4.678651 4.692101 3.950197 2.413301 0.000000 2.753653 6.351913 8.106239 8.182149 6.220484 4.494075 4.523582 6.055749 6.143918 3.920032 4.825867 4.839381 2.477576 5.812234 5.823640 4.983451 6.951695 6.993691 5.080108 1.411229 2.807454 0.000000 4.631670 6.037616 8.161068 7.628650 6.005579 5.140394 5.164344 5.855272 4.932970 3.875124 4.424136 4.420409 2.479316 4.854170 4.857132 5.025975 5.819179 5.852345 5.052308 2.806592 1.409056 2.441005 0.000000 4.085075 6.396841 8.391920 8.233321 6.562997 5.272102 5.282528 6.394036 6.060393 4.411987 5.139953 5.147434 2.867558 5.849896 5.860622 5.475263 6.868180 6.914051 5.538786 2.439474 2.440152 1.410971 1.413482 0.000000 6.032467 2.446963 2.409981 2.449478 1.461536 7.328359 2.718296 8.615088 5.687082 4.976676 3.758650 6.242701 5.477453 4.296970 6.530124 2.454735 4.038102 7.940800 7.443036 5.923650 6.025124 6.790019 6.879716 7.229185 0.000000 3.913991 9.569246 10.833970 10.526112 7.728023 1.477115 6.109498 2.716311 6.122431 4.167022 5.638364 3.732061 4.429101 6.458679 4.915280 6.359368 7.959963 5.421642 2.440540 4.348295 5.405126 5.252331 6.163074 6.097817 8.666140 0.000000 6.995850 1.408928 1.416765 1.415846 2.423917 8.434314 3.844357 9.627778 6.318731 5.922435 4.641248 7.179679 6.159859 4.941441 7.326434 3.506723 4.367866 8.702313 8.470593 6.612673 6.412747 7.243828 7.060186 7.453214 1.523518 9.810114 0.000000 2.629910 5.977984 7.177867 6.810264 4.010456 2.358960 2.555477 3.992092 3.765940 1.102470 2.161199 2.166987 2.143541 3.361167 3.351569 2.631994 4.727752 4.713602 2.740306 2.670714 3.437371 4.079059 4.621500 4.878073 4.969669 3.728989 6.103817 0.000000 7.120563 6.645650 8.168678 6.477948 4.815980 5.660837 5.700743 4.987111 1.021171 3.872128 3.301257 3.304519 4.672477 2.075968 2.080190 4.586032 2.524315 2.515555 4.564502 6.084068 4.362531 7.013718 5.566048 6.794913 6.264195 6.977042 6.760462 4.782249 0.000000 7.737688 5.304965 6.644232 4.680426 3.808707 7.048692 5.463521 6.861692 2.487722 4.701442 3.481479 4.773243 5.416567 2.167286 3.887433 4.216174 1.105917 4.614892 6.205372 6.736661 5.098444 7.605472 6.182167 7.365679 5.088467 8.477522 5.271423 5.525405 2.117500 0.000000 6.906056 3.512318 4.958633 3.149996 2.440064 6.994302 4.262129 7.376039 3.253514 4.350607 2.913821 4.991053 4.837295 2.174952 4.556684 3.088714 1.100210 5.677020 6.467286 5.956538 4.636958 6.745807 5.600138 6.591093 3.559824 8.471013 3.562897 5.066028 3.396705 1.793477 0.000000 7.229251 4.676110 5.528562 3.745006 2.539024 6.864783 4.488245 7.097051 3.116110 4.471773 3.019367 4.867306 5.448638 2.170550 4.346651 3.270238 1.102862 5.339462 6.270740 6.609366 5.565047 7.649539 6.755871 7.714312 3.737717 8.298860 4.230365 4.992630 3.199161 1.792927 1.761371 0.000000 7.563949 8.644848 10.319524 8.774951 6.868918 5.312773 7.161408 3.777183 2.644912 4.613379 4.822920 3.370794 5.182197 4.035490 2.162609 6.273994 4.872495 1.107676 3.955139 6.483861 4.776549 7.286014 5.797605 6.990206 8.324343 6.294132 8.914402 5.474642 2.390007 4.465150 5.664348 5.534886 0.000000 7.541775 8.932143 10.300180 8.812172 6.679239 5.014993 6.982384 3.456037 2.807782 4.580152 4.746804 3.242822 5.599275 4.058380 2.165476 6.118084 4.920212 1.107441 3.681129 6.852774 5.626839 7.904486 6.853539 7.905861 8.113197 5.940630 8.939426 5.176800 2.704140 4.668041 5.905758 5.248932 1.789146 0.000000 6.822124 9.264331 10.838176 9.564684 7.250833 4.056675 7.040665 2.112124 3.372502 4.279730 4.967592 2.760387 4.947583 4.620784 2.159871 6.386325 5.794173 1.097421 2.667488 6.046649 4.934336 6.951450 5.994575 6.929739 8.658979 4.787338 9.485687 4.876526 3.579587 5.669765 6.616772 6.318976 1.800437 1.783894 0.000000 5.006359 5.682134 7.710543 6.689728 4.864605 4.555638 4.623410 4.774156 2.799119 2.720668 2.949770 2.922120 2.169219 2.943091 2.921928 4.015592 3.984864 3.976065 3.989860 3.407147 1.095757 3.903202 2.167874 3.430190 6.066724 5.843956 6.404316 3.774027 3.399269 4.226750 4.054218 4.953525 3.909309 4.892009 4.390652 0.000000 2.836300 6.928364 8.531923 8.860965 6.944962 5.038729 5.053230 6.777107 7.177533 4.792352 5.721493 5.741126 3.458032 6.796535 6.812415 5.710791 7.923942 7.973640 5.825926 2.171663 3.901345 1.094034 3.438729 2.182888 7.349738 5.575549 7.812148 4.758741 8.070684 8.627575 7.683881 8.565458 8.313001 8.867988 7.864866 4.997102 0.000000 5.726915 6.413712 8.630719 7.939458 6.607225 6.044795 6.056220 6.460048 5.262816 4.733652 5.118118 5.110205 3.465291 5.298222 5.299822 5.784431 6.092441 6.126011 5.787855 3.901892 2.175613 3.436378 1.095344 2.181129 7.504268 7.046968 7.513267 5.579237 5.724647 6.290256 5.824899 7.109834 5.871160 7.148437 6.312496 2.495479 4.350035 0.000000 4.925183 7.005915 9.014519 8.951125 7.491642 6.242063 6.232195 7.314652 7.058111 5.507160 6.196219 6.206288 3.962718 6.861689 6.876176 6.468973 7.801391 7.856645 6.533134 3.430892 3.438401 2.172479 2.186404 1.095203 8.066488 6.942976 8.160424 5.953734 7.738755 8.257411 7.448664 8.676518 7.855531 8.878227 7.837571 4.341723 2.511870 2.525130 0.000000 5.315949 2.715548 2.680662 3.389005 2.118068 7.018931 2.198224 8.560035 6.122784 4.872035 3.930760 6.272228 5.224817 4.769744 6.781401 2.480777 4.808700 8.251722 7.335998 5.414615 5.932793 6.237710 6.697580 6.835359 1.105178 8.274089 2.163674 4.692755 6.823847 5.892973 4.352796 4.613369 8.704431 8.502477 8.859349 6.170761 6.666996 7.426251 7.643699 0.000000 6.747637 3.373152 2.655686 2.698319 2.096215 7.870147 3.450629 9.101214 6.185526 5.644186 4.402846 6.801637 6.340649 4.833819 7.035744 3.181494 4.447813 8.380789 7.968269 6.812585 6.958088 7.763904 7.893146 8.262643 1.102334 9.173488 2.148094 5.540975 6.701492 5.455610 4.123244 3.879092 8.818187 8.415171 9.124658 6.937179 8.303831 8.525954 9.126383 1.812720 0.000000 3.382736 9.531455 10.693701 10.618937 7.834401 2.048582 5.971583 3.780789 6.792366 4.490082 5.942592 4.408038 4.607097 6.935837 5.698283 6.434049 8.415274 6.371198 3.313442 4.202580 5.716088 5.034668 6.364400 6.069302 8.615808 1.098794 9.777094 3.864374 7.709117 9.037983 8.830330 8.718351 7.235044 6.895134 5.811292 6.311657 5.159230 7.326053 6.862027 8.094355 9.129820 0.000000 4.478478 10.081923 11.507800 11.127099 8.397959 2.128146 6.827832 2.676169 6.414200 4.667258 6.182889 4.078995 4.678149 6.898289 5.139922 7.019591 8.412104 5.464655 2.720549 4.595605 5.422376 5.273117 6.012830 5.947280 9.392371 1.103008 10.441626 4.440121 7.205566 8.835856 8.906153 8.863250 6.216081 6.101540 4.693963 5.857933 5.599672 6.801580 6.696751 9.021434 9.971739 1.817604 0.000000 4.778669 10.212026 11.358785 10.980550 8.139384 2.128840 6.663685 2.726380 6.402419 4.732267 6.093104 4.105277 5.263260 6.816453 5.150709 6.843619 8.282932 5.472760 2.752550 5.319428 6.242589 6.307649 7.109631 7.140115 9.102797 1.103361 10.328927 4.247115 7.196417 8.762684 8.901735 8.519628 6.432699 5.808159 4.792331 6.554330 6.648639 7.965074 8.011592 8.767557 9.499875 1.819167 1.797002 0.000000 C18H17ClF3NO4 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 0 386.6451095999997 AuxInfo=1/0/N:18,17,26,23,24,21,22,25,15,14,13,20,12,11,10,19,16,27,1,2,3,4,9,8,7,6,5/E:(20,21,22)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,24.1,25.1/rA:44ClFFFOOO1O1NCC3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s9s11;s9s12;s5s7s11;s14;s15;s6s8s12;s1s13;s13;s20;s21;s22s23;s5;s6;s2s3s4s25;s10;s9;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2505152 0.1139759 0.0972426 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= 20100 NPrTT= 102995 LenC2= 16786 LenP2D= 51522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.47D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 298 298 298 298 298 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1809.16770614115 -1808.92977796618 0.237928174972 -1809.41899013709 -0.489212170914 -1809.58055343768 -0.161563300582 -1809.68104593359 -0.100492495911 -1809.69042248895 -0.009376555363 -1809.69203345144 -0.001610962490 -1809.69250684850 -0.000473397065 -1809.69257907340 -0.000072224892 -1809.69258430284 -0.000005229444 -1809.69285616523 -0.000271862387 -1809.69285867470 -0.000002509476 -1809.69285635042 0.000002324280 -1809.69285991005 -0.000003559629 -1809.69286000938 -0.000000099325 -1809.69286001546 -0.000000006084 -1809.69286001616 -0.000000000700 -1809.69286001623 -0.000000000069 -1809.69286001624 -0.000000000007 -1809.69286002 19 1.802193424437e+03 -9.810335125867e+03 3.422734372428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 5.88D+02 1.49D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 2.90D+02 2.70D+00. 132 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 1.25D+00 8.73D-02. 132 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 9.83D-04 2.98D-03. 109 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.72D-07 3.12D-05. 20 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 2.12D-11 4.21D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 4.60D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 660 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.183 -4.887 254.879 -1.281 20.893 198.488 390.601 -11.639 535.686 -3.389 103.141 394.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8229.200S 2017-09-24T01:21:49.000+02:00 -100.68894 -24.31250 -24.31157 -24.31037 -18.81715 -18.79961 -18.76314 -18.75082 -14.06834 -10.15898 -10.03293 -10.02480 -9.99105 -9.98765 -9.98023 -9.96025 -9.94292 -9.93159 -9.93038 -9.93018 -9.92522 -9.91788 -9.91348 -9.91306 -9.91157 -9.91008 -9.90883 -9.16801 -6.99378 -6.98006 -6.97966 -1.19708 -1.12114 -1.11887 -1.01289 -1.00072 -0.93889 -0.92052 -0.91714 -0.80459 -0.76626 -0.76264 -0.74924 -0.73124 -0.69134 -0.68034 -0.67371 -0.66187 -0.64454 -0.61740 -0.61083 -0.58775 -0.57196 -0.54958 -0.53850 -0.52965 -0.52804 -0.51184 -0.50259 -0.49092 -0.47656 -0.46386 -0.45040 -0.43975 -0.43816 -0.42454 -0.41787 -0.41527 -0.41394 -0.40470 -0.40074 -0.39943 -0.39595 -0.39514 -0.39373 -0.38378 -0.37837 -0.37696 -0.37265 -0.37147 -0.36745 -0.36252 -0.35933 -0.35474 -0.35106 -0.35066 -0.34696 -0.33714 -0.33619 -0.33054 -0.31703 -0.31290 -0.30849 -0.29624 -0.27911 -0.26820 -0.25594 -0.25074 -0.24928 -0.23804 -0.22490 -0.22126 -0.21145 -0.19572 -0.10107 -0.05674 -0.04449 -0.03804 -0.00587 -0.00502 0.02623 0.02702 0.03299 0.03368 0.03769 0.05410 0.07798 0.08709 0.08905 0.09260 0.09583 0.10069 0.10517 0.11591 0.12043 0.12569 0.12817 0.13496 0.13989 0.14259 0.14951 0.15498 0.15958 0.16052 0.16513 0.16793 0.17740 0.18277 0.18725 0.19305 0.19521 0.20403 0.20803 0.20945 0.22046 0.22528 0.22731 0.23200 0.24308 0.24459 0.24645 0.25093 0.25394 0.26300 0.26814 0.26961 0.28113 0.28541 0.29012 0.29424 0.29601 0.30451 0.30852 0.31312 0.31940 0.32410 0.32542 0.33595 0.34362 0.34906 0.35652 0.35867 0.36289 0.36624 0.37638 0.38181 0.38525 0.38969 0.40037 0.40426 0.40737 0.41214 0.42036 0.43038 0.43461 0.44519 0.45575 0.46034 0.47434 0.47530 0.49026 0.49506 0.49966 0.50465 0.52163 0.53151 0.54187 0.54321 0.54987 0.55681 0.56669 0.57549 0.58392 0.61411 0.63257 0.63925 0.65121 0.66136 0.67245 0.68545 0.69390 0.70020 0.71339 0.73057 0.73607 0.74223 0.74743 0.75723 0.75967 0.77521 0.79561 0.80607 0.81935 0.82648 0.83682 0.84164 0.84744 0.85285 0.87417 0.88169 0.89597 0.90043 0.91362 0.92308 0.93099 0.93701 0.94173 0.94983 0.95752 0.97299 0.97990 0.99220 1.01371 1.03130 1.04508 1.04953 1.05803 1.06201 1.07795 1.08256 1.08964 1.09807 1.10260 1.10570 1.10968 1.12743 1.13435 1.14722 1.15947 1.16727 1.19014 1.19917 1.20046 1.22927 1.23868 1.25937 1.26982 1.30144 1.31698 1.35645 1.38703 1.44187 1.48413 1.54226 1.68021 1.68732 1.75306 1.77936 1.79711 1.85741 2.11590 5.92374 5.92933 5.96301 8.88760 22.25379 22.28455 22.41185 22.41816 22.51699 22.52044 22.55041 22.57046 22.57913 22.58935 22.61888 22.62854 22.67423 22.69115 22.71000 22.72489 22.74049 22.79027 31.49280 41.50529 41.52769 41.56423 41.56832 52.89732 52.91778 53.02742 217.79734 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 Cl F F F O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.061964 -0.153039 -0.164925 -0.167038 -0.307364 -0.277309 -0.243908 -0.281217 -0.428064 -0.384522 0.105897 0.144076 0.666863 0.232697 0.183300 0.142333 -0.756041 -0.813775 0.110102 -0.366507 -0.371965 -0.231270 -0.244432 -0.240800 -0.350377 -0.497744 0.422357 0.304727 0.303685 0.193728 0.276243 0.266817 0.217483 0.243671 0.323782 0.233261 0.253987 0.226460 0.232561 0.283754 0.259119 0.239287 0.239596 0.236476 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 25 26 27 Cl F F F O O O O N C C C C C C C C C C C C C C C C C C -0.061964 -0.153039 -0.164925 -0.167038 -0.307364 -0.277309 -0.243908 -0.281217 -0.124378 -0.079795 0.105897 0.144076 0.666863 0.232697 0.183300 0.142333 -0.019254 -0.028839 0.110102 -0.366507 -0.138704 0.022717 -0.017972 -0.008239 0.192496 0.217614 0.422357 0.00000 3.77527464e-01 1.68115011e+00 6.09176345e-01 2.49183474e+02 -4.88734178e+00 2.54879471e+02 -1.28122541e+00 2.08926155e+01 1.98487848e+02 -44.1457 -4.5426 -2.1975 -0.0009 0.0007 0.0024 5.2238 13.9958 21.1932 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.0904 13.9434 21.1323 35.8323 41.0167 43.5481 46.3194 56.0764 62.0169 74.6835 94.9702 105.9754 111.2829 131.1373 149.2139 155.2138 166.0752 185.5726 198.7594 208.8413 222.0069 253.3548 271.2743 303.0906 315.8179 325.2870 334.8991 340.5346 353.7698 367.2394 385.2743 400.4793 406.3572 444.1420 451.7290 463.5813 493.7452 521.8921 549.6610 575.9049 579.8598 585.4468 594.0256 605.8768 632.8479 659.9045 670.8377 706.5803 719.5757 729.2839 743.2137 752.9383 766.4087 772.7705 790.7747 828.5795 861.8415 900.2688 911.1325 934.0531 944.8154 967.0299 980.9982 1005.0987 1015.9112 1028.0912 1033.7501 1037.7480 1041.6876 1046.6984 1050.3891 1097.8997 1106.6482 1114.3325 1115.3486 1135.9000 1150.7604 1171.5532 1186.5118 1208.9232 1220.8184 1242.0099 1252.7223 1255.4328 1304.1774 1311.2895 1315.3747 1326.1831 1360.7979 1381.4514 1396.8639 1408.7490 1420.5780 1425.0960 1440.2172 1447.9508 1453.9063 1454.4611 1456.8616 1462.8650 1475.8412 1481.9090 1490.7094 1575.2697 1589.3568 1599.6715 1613.1699 1630.2172 1658.6766 2971.1146 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