Gaussian 09 GINC-KIMIK2075 CBGUSER 000191229 EM64L-G09RevD.01 20-Oct-2017 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 305.6284999999998 0 1 AuxInfo=1/0/N:13,14,20,21,17,18,11,12,9,10,15,8,22,16,7,19,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:38ClOOOO1NC3C3CCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;;s2;s3s9;s7;s7;s8s11;s8s12;s4s8;s6;s16;s16;s3s5s6;s17;s18;s1s20s21;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s6;s17;s18;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21867.inp" -scrdir="/scratch/" chk=000191229.chk nprocshared=4 mem=3GB #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 000191229 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 35 16 16 16 16 14 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 34.9688527 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 20 20 21 21 22 7 9 10 19 15 38 19 16 19 33 11 12 13 14 15 10 23 24 25 26 13 27 14 28 29 30 31 32 17 18 20 34 21 35 22 36 22 37 1.7232 1.3801 1.4579 1.4577 1.3906 1.4449 0.9754 1.2109 1.431 1.3966 1.0257 1.3984 1.4106 1.3991 1.4074 1.504 1.5264 1.1054 1.1039 1.1041 1.1123 1.3991 1.0845 1.3895 1.087 1.0948 1.0896 1.1064 1.1076 1.4113 1.4069 1.3943 1.0884 1.3943 1.0967 1.3979 1.0911 1.3977 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 15 16 16 19 2 2 11 13 13 14 2 2 2 10 10 23 3 3 3 9 9 25 7 7 13 7 7 14 8 8 11 8 8 12 4 4 4 8 8 31 6 6 17 16 16 20 16 16 21 3 3 5 17 17 22 18 18 22 1 1 20 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 19 38 19 33 33 11 12 12 14 15 15 10 23 24 23 24 24 9 25 26 25 26 26 13 27 27 14 28 28 11 29 29 12 30 30 8 31 32 31 32 32 17 18 18 20 34 34 21 35 35 5 6 6 22 36 36 22 37 37 20 21 21 118.0108 116.053 109.6832 124.5621 117.7523 117.6843 125.5122 112.4836 122.0041 119.9878 120.9855 119.0264 102.5703 109.3528 108.8708 112.0927 113.0879 110.5012 110.022 109.2548 101.2072 112.9957 111.6462 111.0656 118.3261 122.0332 119.6407 118.5796 119.6065 121.8139 120.6907 119.3027 120.0066 120.4117 120.1095 119.4788 107.1132 108.7592 108.0185 111.4693 111.2893 110.054 117.0882 122.1215 120.7903 119.4586 120.9737 119.5676 119.4426 120.6511 119.9063 123.5051 106.7166 129.7783 119.1935 120.3524 120.4541 119.3111 120.2043 120.4846 119.0425 119.1537 121.8038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 7 19 19 19 10 10 38 38 38 19 19 33 33 16 16 33 33 2 2 12 12 2 2 11 11 14 14 15 15 13 13 15 15 13 13 13 14 14 14 2 2 2 23 23 23 24 24 24 7 7 27 27 7 7 28 28 6 6 18 18 6 6 17 17 16 16 34 34 16 16 35 35 17 17 36 36 18 18 37 37 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 9 9 9 10 10 10 19 19 15 15 15 16 16 16 16 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 10 23 24 9 25 26 5 6 8 31 32 17 18 17 18 3 5 3 5 13 27 13 27 14 28 14 28 11 29 11 29 12 30 12 30 4 31 32 4 31 32 3 25 26 3 25 26 3 25 26 8 29 8 29 8 30 8 30 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 1 21 1 21 1 20 1 20 0.1698 -179.8916 178.6935 59.567 -61.2528 -79.3703 45.221 162.4371 0.5271 -179.5837 -172.6961 -52.098 67.3277 179.9203 -0.047 -0.5013 179.5313 179.4961 -0.6242 -0.0825 179.7972 179.9156 -0.0812 -0.0174 179.9858 -179.9561 0.1052 -0.0151 -179.9538 -0.0155 -179.9495 -179.8179 0.2482 -0.018 179.9856 179.7881 -0.2082 -3.1043 -121.9643 114.757 177.0915 58.2315 -65.0472 -118.2109 119.3821 -6.6695 -1.0213 -123.4283 110.5201 124.7057 2.2987 -123.7528 0.0326 179.9661 -179.9705 -0.037 0.0328 -179.9709 179.9701 -0.0335 -179.9557 0.0227 0.0121 179.9905 179.9552 -0.0631 -0.011 179.9707 -0.0066 179.9896 -179.9854 0.0109 0.0044 179.9999 -179.9774 0.018 -179.9973 0.0002 0.0065 -179.996 179.9984 0.0009 0.003 -179.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 228 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 10428 LenP2D= 32492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.03D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00487 0.00636 0.00834 0.00940 0.01250 0.01502 0.01510 0.01615 0.01735 0.01769 0.01863 0.01988 0.02012 0.02050 0.02059 0.02082 0.02092 0.02099 0.02103 0.02109 0.02115 0.02118 0.02131 0.02136 0.02142 0.02145 0.02165 0.05004 0.05469 0.05651 0.05988 0.06398 0.06940 0.07666 0.10710 0.11398 0.11835 0.13555 0.13827 0.13857 0.14907 0.15778 0.15999 0.16001 0.16003 0.16007 0.16022 0.16043 0.16085 0.16324 0.17809 0.21696 0.21940 0.22043 0.22255 0.22548 0.22985 0.23154 0.23356 0.24048 0.24741 0.24995 0.25026 0.25069 0.25271 0.26197 0.27644 0.28611 0.30789 0.32382 0.32838 0.32868 0.32999 0.33141 0.33254 0.33318 0.33871 0.34269 0.34651 0.34720 0.34862 0.34932 0.35046 0.35286 0.35602 0.37063 0.37600 0.39772 0.40524 0.41164 0.41548 0.41774 0.43267 0.43948 0.44441 0.44523 0.44830 0.45234 0.45930 0.46167 0.46293 0.46825 0.47804 0.49771 0.52162 0.53047 0.87691 RFO step: Lambda=-8.66196780D-08. 1 2 3 0.00234906 0.00000598 0.00000000 0.00000172 0.00000009 0.00000009 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 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 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 3.44858 2.66173 2.77177 2.80018 2.66490 2.77268 1.86828 2.37599 2.68448 2.61440 1.93249 2.67407 2.67767 2.66571 2.68349 2.87181 2.87894 2.09306 2.09944 2.08731 2.08000 2.67404 2.06773 2.65735 2.06790 2.06577 2.07437 2.10303 2.10285 2.68483 2.68424 2.66311 2.07259 2.66643 2.06299 2.66123 2.06647 2.65938 2.06686 2.05183 2.00939 1.91269 2.22834 2.05320 2.00164 2.17733 2.01010 2.09574 2.07200 2.12177 2.08941 1.87358 1.93737 1.92074 1.93348 1.90274 1.89577 1.95926 1.90155 1.82013 1.91379 1.93034 1.93727 2.08531 2.11725 2.08062 2.08929 2.07304 2.12085 2.11275 2.06897 2.10147 2.11127 2.09443 2.07749 1.89791 1.93058 1.93159 1.91188 1.91217 1.87966 2.05057 2.14403 2.08858 2.10496 2.09760 2.08063 2.08891 2.09104 2.10323 2.17069 1.87772 2.23474 2.07496 2.10276 2.10546 2.09010 2.09362 2.09946 2.08061 2.08373 2.11885 0.01655 -3.12914 3.13183 1.01643 -1.08281 -1.47266 0.65054 2.72014 -0.04419 3.10451 -3.13985 -1.03964 1.04215 3.12418 -0.01893 -0.01219 3.12789 3.12085 -0.01329 -0.02583 3.12321 3.13738 -0.00555 0.00007 3.14033 -3.13688 0.00480 0.00083 -3.14068 0.00083 -3.14084 3.14006 -0.00161 0.00009 3.14103 -3.13919 0.00175 0.01293 -2.09881 2.12608 -3.13105 1.04040 -1.01790 -1.25176 2.91524 0.77316 0.86609 -1.25010 2.89100 2.95129 0.83510 -1.30698 -0.00091 3.14077 -3.14119 0.00048 -0.00091 3.14133 3.14059 -0.00036 3.13927 -0.00317 -0.00085 3.13989 -3.13923 0.00399 0.00081 -3.13915 0.00006 3.14120 -3.14069 0.00044 0.00001 -3.14142 3.13996 -0.00147 -3.14064 0.00078 0.00141 -3.14035 3.14060 -0.00082 -0.00115 3.14062 -0.00004 -0.00001 0.00004 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -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 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 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0.00004 0.00009 -0.00003 0.00001 0.00007 0.00002 0.00004 -0.00001 0.00005 0.00002 0.00000 -0.00003 -0.00004 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00018 -0.00009 0.00015 0.00021 0.00011 0.00006 0.00004 -0.00009 -0.00015 0.00010 0.00001 0.00001 0.00003 -0.00005 0.00001 -0.00003 0.00005 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00006 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00002 -0.00005 0.00000 -0.00005 0.00000 -0.00002 0.00000 -0.00005 0.00001 0.00000 -0.00013 -0.00011 -0.00005 0.00012 -0.00007 0.00011 0.00001 -0.00012 -0.00003 0.00006 -0.00003 0.00000 -0.00015 0.00006 0.00004 0.00002 0.00003 0.00026 -0.00003 -0.00021 0.00001 -0.00011 0.00008 0.00006 0.00000 -0.00006 0.00008 -0.00006 -0.00002 0.00001 0.00004 -0.00005 -0.00001 -0.00002 0.00003 -0.00006 0.00013 -0.00015 0.00006 -0.00002 0.00004 0.00007 0.00001 -0.00007 0.00004 -0.00005 0.00000 0.00002 0.00006 -0.00009 0.00005 0.00000 -0.00004 -0.00001 0.00004 -0.00003 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00000 -0.00448 -0.00435 0.00284 0.00288 0.00290 0.00279 0.00295 0.00292 -0.00080 -0.00058 0.00352 0.00363 0.00367 -0.00087 -0.00098 -0.00105 -0.00117 -0.00035 -0.00013 -0.00018 0.00005 0.00007 -0.00009 -0.00007 -0.00022 -0.00010 -0.00014 0.00002 -0.00001 -0.00020 0.00004 0.00002 0.00026 0.00016 0.00006 -0.00006 -0.00016 -0.00069 -0.00085 -0.00093 -0.00047 -0.00063 -0.00071 0.00072 0.00058 0.00055 0.00055 0.00042 0.00038 0.00063 0.00049 0.00046 0.00016 -0.00008 0.00031 0.00007 -0.00007 0.00003 -0.00003 0.00006 -0.00022 -0.00025 -0.00011 -0.00014 0.00015 0.00040 0.00003 0.00028 0.00010 0.00002 0.00012 0.00005 0.00006 0.00002 -0.00019 -0.00023 -0.00001 0.00000 0.00006 0.00007 -0.00007 -0.00008 -0.00003 -0.00004 3.44877 2.66164 2.77192 2.80039 2.66501 2.77274 1.86833 2.37590 2.68433 2.61450 1.93250 2.67408 2.67771 2.66567 2.68350 2.87178 2.87899 2.09303 2.09940 2.08728 2.07998 2.67401 2.06772 2.65729 2.06791 2.06577 2.07436 2.10303 2.10285 2.68487 2.68426 2.66306 2.07259 2.66638 2.06298 2.66121 2.06647 2.65933 2.06687 2.05184 2.00926 1.91258 2.22829 2.05332 2.00156 2.17745 2.01011 2.09562 2.07198 2.12183 2.08938 1.87357 1.93722 1.92080 1.93352 1.90276 1.89580 1.95952 1.90152 1.81992 1.91380 1.93023 1.93735 2.08538 2.11725 2.08056 2.08937 2.07298 2.12083 2.11276 2.06901 2.10141 2.11126 2.09441 2.07751 1.89784 1.93071 1.93143 1.91194 1.91215 1.87970 2.05064 2.14403 2.08851 2.10501 2.09755 2.08063 2.08894 2.09110 2.10315 2.17074 1.87772 2.23470 2.07495 2.10281 2.10543 2.09012 2.09365 2.09941 2.08061 2.08372 2.11885 0.01207 -3.13349 3.13467 1.01931 -1.07991 -1.46987 0.65349 2.72306 -0.04499 3.10392 -3.13633 -1.03600 1.04582 3.12332 -0.01991 -0.01324 3.12672 3.12050 -0.01342 -0.02601 3.12326 3.13745 -0.00564 0.00001 3.14010 -3.13698 0.00467 0.00085 -3.14069 0.00063 -3.14081 3.14008 -0.00135 0.00024 3.14109 -3.13925 0.00160 0.01223 -2.09966 2.12515 -3.13152 1.03977 -1.01860 -1.25104 2.91582 0.77370 0.86664 -1.24968 2.89139 2.95192 0.83559 -1.30652 -0.00075 3.14068 -3.14088 0.00055 -0.00098 3.14135 3.14056 -0.00029 3.13905 -0.00342 -0.00096 3.13975 -3.13908 0.00439 0.00084 -3.13887 0.00016 3.14122 -3.14057 0.00049 0.00007 -3.14140 3.13978 -0.00170 -3.14066 0.00078 0.00147 -3.14028 3.14054 -0.00090 -0.00117 3.14058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.009811 0.002346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.182982e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 20 20 21 21 22 7 9 10 19 15 38 19 16 19 33 11 12 13 14 15 10 23 24 25 26 13 27 14 28 29 30 31 32 17 18 20 34 21 35 22 36 22 37 1.8249 1.4085 1.4668 1.4818 1.4102 1.4672 0.9887 1.2573 1.4206 1.3835 1.0226 1.4151 1.417 1.4106 1.42 1.5197 1.5235 1.1076 1.111 1.1046 1.1007 1.415 1.0942 1.4062 1.0943 1.0932 1.0977 1.1129 1.1128 1.4207 1.4204 1.4093 1.0968 1.411 1.0917 1.4083 1.0935 1.4073 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 15 16 16 19 2 2 11 13 13 14 2 2 2 10 10 23 3 3 3 9 9 25 7 7 13 7 7 14 8 8 11 8 8 12 4 4 4 8 8 31 6 6 17 16 16 20 16 16 21 3 3 5 17 17 22 18 18 22 1 1 20 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 19 38 19 33 33 11 12 12 14 15 15 10 23 24 23 24 24 9 25 26 25 26 26 13 27 27 14 28 28 11 29 29 12 30 30 8 31 32 31 32 32 17 18 18 20 34 34 21 35 35 5 6 6 22 36 36 22 37 37 20 21 21 117.5613 115.1295 109.5891 127.6747 117.6394 114.6853 124.7521 115.1704 120.0771 118.7171 121.5684 119.7144 107.348 111.0033 110.0503 110.7803 109.0188 108.6195 112.2573 108.9506 104.2856 109.6523 110.6005 110.9975 119.4797 121.3096 119.2106 119.7078 118.7763 121.516 121.0514 118.5433 120.4052 120.9668 120.002 119.0311 108.742 110.614 110.6717 109.5426 109.5592 107.6964 117.4892 122.8437 119.667 120.6055 120.1833 119.2111 119.6858 119.8077 120.5065 124.3715 107.5856 128.0414 118.8863 120.4795 120.6342 119.7541 119.9557 120.2902 119.2099 119.3888 121.4012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 7 7 7 19 19 19 10 10 38 38 38 19 19 33 33 16 16 33 33 2 2 12 12 2 2 11 11 14 14 15 15 13 13 15 15 13 13 13 14 14 14 2 2 2 23 23 23 24 24 24 7 7 27 27 7 7 28 28 6 6 18 18 6 6 17 17 16 16 34 34 16 16 35 35 17 17 36 36 18 18 37 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 9 9 9 10 10 10 19 19 15 15 15 16 16 16 16 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 12 10 23 24 9 25 26 5 6 8 31 32 17 18 17 18 3 5 3 5 13 27 13 27 14 28 14 28 11 29 11 29 12 30 12 30 4 31 32 4 31 32 3 25 26 3 25 26 3 25 26 8 29 8 29 8 30 8 30 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 1 21 1 21 1 20 1 0.948 -179.2866 179.4407 58.2371 -62.0405 -84.3774 37.273 155.8528 -2.5321 177.8751 -179.9001 -59.5668 59.7107 179.0025 -1.0845 -0.6984 179.2146 178.8116 -0.7616 -1.48 178.9467 179.7587 -0.3179 0.0041 179.9275 -179.7299 0.2752 0.0473 -179.9476 0.0475 -179.9571 179.9124 -0.0923 0.0049 179.9678 -179.8625 0.1003 0.7407 -120.2532 121.8153 -179.3957 59.6104 -58.3211 -71.7205 167.0309 44.2985 49.6233 -71.6254 165.6423 169.0965 47.8479 -74.8845 -0.0521 179.9527 -179.9771 0.0276 -0.052 179.9848 179.9427 -0.0205 179.867 -0.1816 -0.0489 179.9026 -179.8647 0.2287 0.0465 -179.8601 0.0037 179.9773 -179.9482 0.0253 0.0006 -179.9904 179.9065 -0.0845 -179.9456 0.0446 0.0808 -179.9289 179.9433 -0.0469 -0.0658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.6284999999998 AuxInfo=1/0/N:13,14,20,21,17,18,11,12,9,10,15,8,22,16,7,19,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:38ClOOOO1NC3C3CCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;;s2;s3s9;s7;s7;s8s11;s8s12;s4s8;s6;s16;s16;s3s5s6;s17;s18;s1s20s21;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s6;s17;s18;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.984205 0.000000 8.088676 3.351334 0.000000 14.853756 6.282055 9.112827 0.000000 6.862841 4.563465 2.293220 9.570993 0.000000 5.923261 5.389151 2.236392 10.486364 2.362377 0.000000 11.788266 1.380086 4.563146 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9.547123 11.550634 7.878081 7.429160 9.603229 10.541819 10.645525 11.488377 12.760573 3.440699 3.916173 2.174495 5.129227 3.443504 1.093737 2.174715 7.112761 8.555747 7.123431 8.349740 9.016185 10.685121 10.895266 12.314140 12.817071 13.683440 5.518570 5.012912 2.511337 4.345024 0.000000 15.361023 7.393824 10.085461 0.988653 10.579166 11.198694 5.997076 3.293910 8.034698 9.523398 5.137675 5.746393 3.723689 4.530361 2.025564 12.018433 12.750627 12.322709 10.549442 13.707482 13.309668 13.957401 7.848542 7.878840 10.130729 9.820144 5.723202 6.698918 3.259903 4.759296 2.401671 2.403359 11.206056 12.700733 11.924147 14.357360 13.682718 0.000000 0.4711595 0.0676957 0.0633157 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 10619 LenP2D= 32894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.67D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1433.28111790826 -1433.27813189034 0.002986017921 -1433.54841550284 -0.270283612497 -1433.52498695130 0.023428551539 -1433.66039831234 -0.135411361044 -1433.66966432712 -0.009266014777 -1433.67014676401 -0.000482436892 -1433.67027795598 -0.000131191970 -1433.67029031506 -0.000012359079 -1433.67038507754 -0.000094762482 -1433.67038716526 -0.000002087716 -1433.67038657745 0.000000587812 -1433.67038765679 -0.000001079340 -1433.67038769930 -0.000000042517 -1433.67038770080 -0.000000001499 -1433.67038770094 -0.000000000141 -1433.67038770097 -0.000000000030 -1433.67038770099 -0.000000000011 -1433.67038770 18 1.428786169266e+03 -6.741810090400e+03 2.192187549973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. 1.23651085e+00 -3.82545940e-01 -8.58674066e-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 17 8 8 8 8 7 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 -0.041713808 0.023662573 0.003081616 -0.006440144 -0.007272728 -0.000739114 -0.005273272 -0.007395538 -0.015416291 -0.009067093 0.013421792 0.005682187 -0.002331808 0.025490303 0.061610690 -0.005951253 0.006764812 0.009213571 0.004735125 -0.010365605 -0.003558585 0.008577744 0.001205442 -0.002429279 0.007831744 -0.008026118 0.002152174 -0.003969406 -0.008189789 -0.000952214 -0.003225630 0.000422259 0.001015897 0.000869274 0.001597404 0.000184943 0.001763920 0.011771790 0.002718547 0.004886170 -0.001809483 -0.001866790 0.003026344 0.004530270 0.001535171 0.016295745 -0.011363434 -0.007193577 0.002937213 -0.001294602 0.000677018 0.008522173 -0.000033700 0.011984414 -0.006102859 -0.021900294 -0.064918110 -0.003630535 -0.000805835 -0.007068570 -0.001863851 0.002420901 0.003670260 0.020721337 -0.011432427 -0.000725982 -0.003887081 0.000898034 0.001291840 -0.003432574 0.002305305 0.001814315 0.001364355 0.000517805 0.000275545 0.003375718 0.007572255 0.008473225 -0.005544964 0.002146753 0.002446548 -0.001739723 -0.004205123 -0.000603311 0.001597047 -0.001629514 -0.001132695 0.004518647 -0.001872692 -0.001979050 0.001979480 -0.006799231 -0.002992729 0.002628515 -0.007204524 -0.002110497 0.002321154 0.000641399 0.005384946 0.002095803 -0.002664015 -0.004031627 -0.001954799 -0.000484967 -0.004034676 -0.001623787 0.000400778 -0.001178434 -0.000811472 0.000802646 0.001053023 0.008516549 0.008177099 -0.001334399 0.064918110 0.011464269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1433.68981402868 -1433.68984312219 -0.000029093514 -1433.68984255286 0.000000569333 -1433.68984329582 -0.000000742961 -1433.68984332336 -0.000000027544 -1433.68984333262 -0.000000009260 -1433.68984333299 -0.000000000366 -1433.68984333299 0.000000000003 -1433.68984333299 -0.000000000009 -1433.68984333 9 1.427756327744e+03 -6.731206022993e+03 2.187501379536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701914 -18.812235 -18.791268 -18.766026 -18.764466 -14.059508 -10.062106 -9.972391 -9.968265 -9.967411 -9.964513 -9.960944 -9.953861 -9.928249 -9.927917 -9.924591 -9.917530 -9.908312 -9.906057 -9.903201 -9.901639 -9.898589 -9.180926 -7.006683 -6.992928 -6.992661 -1.023016 -0.968944 -0.941228 -0.933002 -0.886889 -0.809920 -0.775690 -0.762794 -0.722129 -0.697827 -0.690386 -0.677654 -0.671400 -0.620358 -0.600908 -0.586035 -0.567074 -0.549047 -0.532615 -0.524540 -0.508368 -0.492531 -0.474952 -0.464961 -0.446267 -0.439802 -0.428050 -0.424149 -0.419303 -0.407793 -0.406911 -0.406503 -0.399414 -0.396329 -0.389653 -0.377201 -0.376495 -0.369006 -0.355445 -0.345427 -0.333210 -0.329011 -0.327271 -0.318893 -0.314567 -0.312321 -0.288953 -0.278172 -0.271650 -0.268503 -0.264637 -0.262510 -0.244263 -0.243480 -0.229485 -0.220414 -0.203207 -0.187907 -0.056801 -0.055197 -0.035417 -0.022231 -0.014400 -0.006343 0.031377 0.037016 0.054081 0.058989 0.080176 0.090145 0.090205 0.095331 0.098371 0.100301 0.111829 0.124204 0.132200 0.142191 0.144322 0.148555 0.153704 0.155276 0.161205 0.163128 0.165236 0.178924 0.180199 0.198155 0.200043 0.204069 0.205452 0.206243 0.211995 0.231222 0.245925 0.250214 0.260224 0.261667 0.270006 0.274762 0.276972 0.288878 0.295178 0.297969 0.303854 0.308179 0.315291 0.316927 0.320067 0.330129 0.337623 0.343523 0.344972 0.348564 0.357517 0.361175 0.364324 0.367363 0.376694 0.383806 0.390435 0.390928 0.395435 0.396456 0.405004 0.405354 0.409693 0.416101 0.420629 0.422984 0.436693 0.438542 0.447903 0.449881 0.468759 0.474695 0.484019 0.493028 0.507958 0.510390 0.512759 0.532060 0.541749 0.571294 0.594028 0.598880 0.607573 0.617612 0.625982 0.639718 0.644755 0.651261 0.660629 0.677603 0.683627 0.688882 0.723527 0.733193 0.741921 0.749608 0.762111 0.775679 0.777264 0.787356 0.807210 0.829640 0.836343 0.861033 0.867952 0.884934 0.890206 0.904313 0.911735 0.915911 0.925226 0.942091 0.946325 0.957273 0.969546 0.990905 1.000094 1.015538 1.024505 1.054786 1.059681 1.070343 1.081292 1.107539 1.113858 1.128141 1.138325 1.164382 1.172807 1.187362 1.211206 1.264400 1.272612 1.292749 1.311089 1.347786 1.371478 1.429928 1.468061 1.483943 1.657241 1.685231 1.735479 1.800727 5.875944 5.907154 5.910593 8.806464 22.257657 22.290119 22.372461 22.478494 22.510460 22.527998 22.556755 22.574913 22.579973 22.593921 22.608987 22.647833 22.675935 22.716673 22.757296 22.785710 31.481129 41.476792 41.508003 41.527813 41.565157 217.708023 137.016903 29.116083 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0.31282 1.13238 0.85933 0.94835 0.89723 1.06133 1.18793 1.17176 0.27010 0.38023 0.38306 1.13235 0.85951 0.94387 0.91721 1.16783 1.11648 1.15267 0.40117 0.34854 0.43941 1.13251 0.85919 0.97268 0.85688 1.22016 1.11380 1.05150 0.42812 0.38830 0.25091 1.15907 0.83120 0.82003 0.73814 1.03413 1.10927 0.99673 0.23100 0.35673 0.18161 1.17446 0.81405 0.77641 0.29925 0.78412 0.82880 0.91891 0.02814 0.07092 -0.04553 1.17437 0.81406 0.75492 0.39571 0.85406 0.85607 0.88468 -0.01154 -0.01546 -0.08352 1.17438 0.81417 0.74773 0.61193 0.85509 0.94769 0.79582 0.07888 0.15174 0.09120 1.17440 0.81409 0.74590 0.64282 0.81663 0.93450 0.84112 0.07079 0.15761 0.12831 1.17431 0.81414 0.74565 0.52781 0.88527 0.85989 0.89301 0.14174 0.10925 0.18541 1.17434 0.81412 0.74911 0.54345 0.86876 0.88150 0.87846 0.11690 0.19682 0.15393 1.17438 0.81400 0.74974 0.58278 0.85154 0.87334 0.88571 0.09713 0.19775 0.15807 1.17438 0.81410 0.74985 0.54611 0.86906 0.85594 0.88948 0.16755 0.10228 0.18243 1.17438 0.81421 0.74082 0.66112 0.93334 0.83341 0.82794 0.18004 0.12605 0.12867 1.17439 0.81414 0.76614 0.29611 0.80739 0.82153 0.94350 -0.00540 0.07085 -0.18311 1.17434 0.81413 0.74819 0.54759 0.87810 0.84594 0.90333 0.16753 0.23545 0.11756 1.17434 0.81410 0.75198 0.54965 0.87569 0.81565 0.93543 0.10564 0.15027 0.16580 1.17450 0.81432 0.80018 0.14477 0.81131 0.79884 0.86239 0.11052 0.12344 0.10304 1.17438 0.81411 0.75453 0.51345 0.87291 0.81779 0.92493 0.08585 0.11576 0.10931 1.17439 0.81408 0.75386 0.53171 0.86983 0.83265 0.91178 0.06676 0.19148 0.04758 1.17449 0.81402 0.74879 0.64461 0.77569 0.82022 0.94172 0.04787 0.14309 0.01001 0.51050 0.24176 0.51076 0.27705 0.50713 0.26281 0.51048 0.24290 0.51678 0.23825 0.51226 0.24014 0.51082 0.20607 0.51609 0.25787 0.51287 0.28151 0.51300 0.28189 0.48859 0.17465 0.51424 0.25418 0.50539 0.19031 0.51148 0.23272 0.51119 0.23364 0.48929 0.15671 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 Cl O O O O N 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 -0.061413 -0.268197 -0.291692 -0.479041 -0.274049 -0.457904 0.350465 0.376650 -0.268624 -0.326182 -0.336482 -0.377389 -0.384445 -0.351176 -0.419983 0.494468 -0.432168 -0.338558 0.256698 -0.183027 -0.194111 -0.120509 0.247740 0.212188 0.230061 0.246613 0.244970 0.247593 0.283115 0.226041 0.205617 0.205115 0.336760 0.231583 0.304306 0.255796 0.255176 0.353995 0.00000 1.47286742e+00 -5.07050182e-01 -7.08854059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7437 -1.2888 -1.8017 4.3500 -129.3627 -132.7197 -124.5573 16.4700 -5.8294 -0.0093 -0.4828 -3.8398 4.3226 16.4700 -5.8294 -0.0093 554.5716 -61.5710 29.8141 99.6498 42.6525 -72.6925 42.2416 -31.0483 25.2406 -43.4550 -17099.9179 -1810.9701 -1053.2149 1525.4103 -1182.3710 428.3699 199.3623 -340.1577 243.1523 -3096.4489 -2977.2966 -467.0078 67.9874 -225.5151 68.5786 0 -1433.6898433 4.615E-9 1.823E-5 -0.3589683,-2.8548135,3.2137818,12.2450163,-4.3340468,-0.0068849 C01[X(C16H16Cl1N1O4)] 1.4728674 -0.5070502 -0.7088541 @ 0.000032160 -0.000018454 0.000001022 -0.000006444 0.000057069 -0.000074422 -0.000003023 -0.000041209 0.000003052 0.000026569 -0.000025924 0.000020407 0.000016682 0.000008429 0.000010443 -0.000004227 0.000011351 -0.000004511 -0.000003743 -0.000010227 0.000038292 0.000005554 0.000013808 -0.000008127 -0.000008400 -0.000054280 0.000069125 0.000045481 0.000030443 0.000012779 -0.000010580 0.000002705 -0.000017871 0.000015423 -0.000012811 -0.000006714 0.000010031 -0.000010228 -0.000000776 0.000004136 -0.000013950 -0.000000329 -0.000021414 -0.000007143 -0.000034821 0.000020774 -0.000003548 0.000005928 -0.000006340 0.000006215 -0.000008457 -0.000002283 -0.000007831 -0.000007003 -0.000046480 0.000017008 -0.000010041 -0.000002940 -0.000000996 0.000005508 -0.000001358 0.000007948 0.000000027 -0.000031545 0.000025025 -0.000001630 0.000007861 0.000009539 -0.000005947 -0.000004951 0.000008994 0.000003178 -0.000006921 -0.000000270 0.000005289 -0.000007061 0.000003443 -0.000001157 0.000001409 0.000006232 -0.000004245 -0.000001946 -0.000003971 0.000005050 -0.000001579 0.000000940 -0.000002015 -0.000002136 -0.000003277 0.000002194 0.000007736 -0.000003932 -0.000005730 -0.000001140 -0.000010163 0.000017868 0.000001392 -0.000008133 0.000008573 -0.000000780 0.000000549 0.000005616 -0.000008047 0.000013530 0.000001761 0.000002184 -0.000003709 -0.000000092 0.000004401 0.000002538 0.000000609 -0.000018455 0.000014291 -0.000022833 305.6284999999998 AuxInfo=1/0/N:13,14,20,21,17,18,11,12,9,10,15,8,22,16,7,19,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:38ClOOOO1NC3C3CCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;;s2;s3s9;s7;s7;s8s11;s8s12;s4s8;s6;s16;s16;s3s5s6;s17;s18;s1s20s21;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s6;s17;s18;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000191229 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6284999999998 0 1 AuxInfo=1/0/N:13,14,20,21,17,18,11,12,9,10,15,8,22,16,7,19,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:38ClOOOO1NC3C3CCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;;s2;s3s9;s7;s7;s8s11;s8s12;s4s8;s6;s16;s16;s3s5s6;s17;s18;s1s20s21;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s6;s17;s18;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22874.inp" -scrdir="/scratch/" chk=000191229-Freq.chk nprocshared=4 mem=3GB #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 000191229 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 35 16 16 16 16 14 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 34.9688527 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000042 0.099584 0.027918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.482932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.2584738452 260 604 260 84 84 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 38 38 38 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 0 305.6284999999998 AuxInfo=1/0/N:13,14,20,21,17,18,11,12,9,10,15,8,22,16,7,19,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:38ClOOOO1NC3C3CCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;;s2;s3s9;s7;s7;s8s11;s8s12;s4s8;s6;s16;s16;s3s5s6;s17;s18;s1s20s21;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s6;s17;s18;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.596714 0.000000 8.265402 2.999539 0.000000 14.567875 6.428486 9.114893 0.000000 7.062581 4.466512 2.360413 9.617852 0.000000 6.057022 4.848532 2.254242 10.268230 2.374600 0.000000 11.330943 1.408524 4.292536 5.039489 5.473002 5.896857 0.000000 13.205848 4.244338 7.047951 2.427992 7.964074 8.360652 2.839125 0.000000 9.975065 1.466758 2.495349 7.046614 3.334245 4.356423 2.459096 5.151314 0.000000 9.464187 2.409339 1.481792 8.537331 2.766521 3.621359 3.731514 6.539734 1.523468 0.000000 11.567686 2.501723 5.081482 4.149485 5.704075 6.520731 1.415058 2.459970 2.897153 4.395194 0.000000 12.078090 2.385250 5.156619 4.884484 6.636659 6.672172 1.416962 2.459451 3.729000 4.785017 2.453554 0.000000 12.519691 3.768434 6.430626 2.736109 7.016192 7.745230 2.444488 1.410636 4.311244 5.802236 1.415041 2.821559 0.000000 12.984746 3.686555 6.482818 3.760551 7.781772 7.866058 2.441338 1.420041 4.898866 6.093698 2.823028 1.406212 2.435444 0.000000 14.343027 5.762901 8.545281 1.467238 9.384890 9.763574 4.358674 1.519697 6.647076 8.053975 3.860853 3.843274 2.558112 2.542709 0.000000 4.637815 6.135057 3.641994 11.117234 3.029506 1.420568 7.072147 9.363351 5.572520 4.928115 7.555595 7.854676 8.707892 8.961039 10.699277 0.000000 4.107153 7.036617 4.640290 11.885057 4.426261 2.428937 7.923627 10.091285 6.691954 6.046446 8.511820 8.518188 9.584531 9.584720 11.372260 1.420748 0.000000 4.116190 6.793199 4.399391 11.427474 2.947745 2.494874 7.666258 9.879105 5.982463 5.432571 7.920049 8.611263 9.059902 9.660172 11.184624 1.420440 2.456403 0.000000 7.024580 4.005754 1.410204 9.588233 1.257323 1.383482 5.125170 7.719511 3.213818 2.441141 5.644550 6.104918 6.960452 7.329608 9.170307 2.516817 3.752982 3.038166 0.000000 2.796756 8.348228 5.979539 12.872226 5.429179 3.731276 9.170314 11.210680 7.943006 7.341893 9.657854 9.778589 10.675144 10.778633 12.431714 2.458305 1.409255 2.841375 4.965391 0.000000 2.798449 8.142430 5.791565 12.450193 4.305418 3.768730 8.947433 11.019043 7.353348 6.843069 9.139267 9.858457 10.205623 10.844655 12.259441 2.448223 2.822460 1.411012 4.445474 2.455366 0.000000 1.824912 8.819402 6.443843 13.122849 5.361049 4.232255 9.613253 11.624518 8.212204 7.665202 9.924159 10.373648 10.943887 11.345164 12.832530 2.812905 2.426235 2.437685 5.224160 1.408262 1.407283 0.000000 9.254267 2.131369 2.692956 6.869121 2.870052 4.029773 2.756198 5.166707 1.107601 2.178316 2.844446 4.076165 4.195765 5.100276 6.604986 5.067086 6.226777 5.331851 2.937564 7.382902 6.643283 7.544395 0.000000 10.822332 2.122026 3.435018 6.898174 3.961289 5.332652 2.770066 5.192230 1.110974 2.158319 2.873538 4.086220 4.226812 5.117238 6.633176 6.506057 7.693261 6.773714 4.088734 8.912593 8.130697 9.086719 1.801889 0.000000 9.374102 3.364540 2.116319 9.142516 2.434742 3.879537 4.580535 7.304884 2.161679 1.104555 5.008495 5.745220 6.420003 6.998858 8.797712 5.027628 6.271926 5.280456 2.559134 7.475021 6.662872 7.623711 2.590325 2.410969 0.000000 10.257446 2.543700 2.052349 8.846229 3.768636 4.286691 3.913122 6.724454 2.170823 1.100688 4.790302 4.750913 6.148695 6.110933 8.236893 5.660231 6.653979 6.303670 3.284239 8.000720 7.710070 8.443502 3.083532 2.601134 1.817372 0.000000 11.174026 2.795435 4.902476 4.746856 5.112373 6.287269 2.192918 3.441711 2.597322 4.108480 1.094195 3.453487 2.170447 3.917058 4.727498 7.252938 8.334804 7.440609 5.279509 9.431071 8.649564 9.555119 2.349722 2.385243 4.504906 4.675478 0.000000 12.064974 2.562323 4.992953 5.881721 6.784723 6.522708 2.167507 3.458733 4.025889 4.773819 3.436042 1.094283 3.915673 2.187156 4.728730 7.759593 8.311356 8.662252 6.079569 9.616875 9.920330 10.336032 4.510334 4.511981 5.818017 4.554650 4.348644 0.000000 12.863568 4.674531 7.176243 2.313465 7.463528 8.392110 3.439424 2.158364 4.979291 6.501093 2.182453 3.914636 1.093156 3.421208 2.748986 9.260982 10.188037 9.468039 7.564906 11.204220 10.552773 11.356767 4.730994 4.766196 6.989523 6.937456 2.502322 5.008799 0.000000 13.649051 4.548241 7.247145 4.163550 8.698339 8.577996 3.431310 2.186405 5.857477 6.947591 3.920692 2.163465 3.433861 1.097709 2.747136 9.669764 10.177348 10.459636 8.149855 11.368508 11.620839 12.026414 6.102180 6.116556 7.904621 6.865638 5.014757 2.511079 4.331097 0.000000 14.200065 6.207432 8.842017 2.130970 9.717462 9.868352 4.839518 2.163198 7.167474 8.525711 4.486952 4.167129 3.276254 2.837378 1.112874 10.732128 11.283247 11.271775 9.421045 12.290911 12.279376 12.746421 7.048870 7.302626 9.328569 8.732316 5.383615 4.935693 3.513637 2.777976 0.000000 15.280251 6.207507 9.107830 2.131621 10.106791 10.480386 4.841298 2.163342 7.175494 8.532942 4.494353 4.162484 3.285348 2.828797 1.112781 11.494058 12.165809 12.033849 9.853628 13.277799 13.156322 13.727801 7.281516 7.084288 9.294600 8.586870 5.394222 4.928295 3.527847 2.761179 1.797121 0.000000 6.561717 4.720339 2.275012 10.287030 3.219923 1.022629 5.786023 8.245144 4.521008 3.754731 6.599806 6.370041 7.790503 7.592021 9.644838 2.100387 2.575300 3.392786 2.035071 3.981347 4.548162 4.765750 4.360589 5.562064 4.235070 4.202999 6.529110 6.068945 8.538810 8.202795 9.697301 10.305319 0.000000 4.964125 6.882582 4.606911 11.844853 4.934958 2.646349 7.775116 9.930146 6.749242 6.078354 8.516542 8.207780 9.564143 9.286848 11.205696 2.188215 1.096768 3.452438 4.028115 2.167376 3.919213 3.418648 6.407777 7.803184 6.461646 6.539501 8.472126 7.877554 10.258904 9.784215 11.070902 11.943937 2.345236 0.000000 4.977126 6.428248 4.159521 11.013196 2.230496 2.744620 7.297605 9.539466 5.434761 4.938070 7.430261 8.372848 8.604829 9.419408 10.861138 2.179696 3.445191 1.091685 2.750911 3.933048 2.178677 3.430793 4.759554 6.101408 4.623944 5.885841 6.832942 8.516167 8.947997 10.293682 11.045774 11.699941 3.755066 4.354742 0.000000 2.929516 9.117128 6.813047 13.548801 6.465364 4.606176 9.910054 11.868464 8.829136 8.224750 10.458935 10.404963 11.427514 11.373642 13.048302 3.451040 2.178339 3.934894 5.909830 1.093531 3.445515 2.179087 8.299834 9.833802 8.426040 8.816037 10.306265 10.177822 11.987547 11.885726 12.832882 13.885455 4.675783 2.499226 5.026572 0.000000 2.926594 8.786107 6.523605 12.835767 4.741436 4.663212 9.547123 11.550634 7.878081 7.429160 9.603228 10.541819 10.645525 11.488377 12.760574 3.440699 3.916173 2.174494 5.129227 3.443504 1.093737 2.174716 7.112762 8.555747 7.123431 8.349740 9.016185 10.685122 10.895266 12.314141 12.817072 13.683439 5.518570 5.012911 2.511337 4.345023 0.000000 15.361023 7.393824 10.085461 0.988653 10.579166 11.198693 5.997076 3.293909 8.034698 9.523398 5.137675 5.746393 3.723689 4.530360 2.025564 12.018433 12.750627 12.322709 10.549442 13.707481 13.309668 13.957401 7.848541 7.878840 10.130730 9.820144 5.723202 6.698917 3.259903 4.759296 2.401671 2.403358 11.206055 12.700733 11.924147 14.357359 13.682718 0.000000 C16H16ClNO4 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 0 305.6284999999998 AuxInfo=1/0/N:13,14,20,21,17,18,11,12,9,10,15,8,22,16,7,19,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:38ClOOOO1NC3C3CCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;;s2;s3s9;s7;s7;s8s11;s8s12;s4s8;s6;s16;s16;s3s5s6;s17;s18;s1s20s21;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s6;s17;s18;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4711595 0.0676957 0.0633158 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= 14196 NPrTT= 72140 LenC2= 10619 LenP2D= 32894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.67D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1433.31443833053 -1433.25388879096 0.060549539565 -1433.54258548980 -0.288696698841 -1433.51656381966 0.026021670145 -1433.66584857783 -0.149284758170 -1433.68882488829 -0.022976310468 -1433.68963144573 -0.000806557440 -1433.68981499114 -0.000183545402 -1433.68982885100 -0.000013859865 -1433.68987062248 -0.000041771478 -1433.68987190186 -0.000001279387 -1433.68987215639 -0.000000254526 -1433.68987346568 -0.000001309293 -1433.68987359962 -0.000000133933 -1433.68987360546 -0.000000005841 -1433.68987360585 -0.000000000392 -1433.68987360587 -0.000000000025 -1433.68987360583 0.000000000049 -1433.68987361 18 1.427756098228e+03 -6.731205465614e+03 2.187501019934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 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= 620000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.29D+02 1.26D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.15D+02 2.38D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 6.29D-01 1.18D-01. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 7.92D-04 5.23D-03. 94 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.20D-07 2.87D-05. 14 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.14D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.77D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 567 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.567 16.381 163.232 7.323 1.827 185.858 414.882 33.447 272.622 18.232 13.693 406.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3331.800S 2017-10-20T15:00:55.000+02:00 -100.70192 -18.81224 -18.79127 -18.76603 -18.76447 -14.05952 -10.06211 -9.97239 -9.96826 -9.96741 -9.96451 -9.96095 -9.95386 -9.92825 -9.92791 -9.92459 -9.91753 -9.90832 -9.90606 -9.90321 -9.90165 -9.89860 -9.18093 -7.00669 -6.99293 -6.99267 -1.02302 -0.96894 -0.94123 -0.93300 -0.88689 -0.80992 -0.77570 -0.76280 -0.72213 -0.69782 -0.69039 -0.67766 -0.67140 -0.62036 -0.60091 -0.58604 -0.56708 -0.54905 -0.53262 -0.52454 -0.50837 -0.49253 -0.47496 -0.46496 -0.44627 -0.43980 -0.42805 -0.42415 -0.41931 -0.40779 -0.40692 -0.40651 -0.39941 -0.39633 -0.38965 -0.37720 -0.37650 -0.36901 -0.35544 -0.34543 -0.33321 -0.32901 -0.32727 -0.31890 -0.31457 -0.31232 -0.28896 -0.27817 -0.27165 -0.26850 -0.26464 -0.26251 -0.24426 -0.24348 -0.22949 -0.22042 -0.20321 -0.18791 -0.05680 -0.05519 -0.03542 -0.02223 -0.01440 -0.00634 0.03137 0.03701 0.05407 0.05899 0.08017 0.09014 0.09020 0.09533 0.09837 0.10030 0.11182 0.12421 0.13220 0.14219 0.14432 0.14855 0.15371 0.15527 0.16120 0.16313 0.16523 0.17892 0.18020 0.19814 0.20003 0.20406 0.20545 0.20623 0.21199 0.23120 0.24590 0.25022 0.26023 0.26166 0.27005 0.27474 0.27696 0.28886 0.29518 0.29796 0.30383 0.30816 0.31528 0.31693 0.32006 0.33012 0.33761 0.34350 0.34497 0.34856 0.35752 0.36116 0.36431 0.36733 0.37668 0.38380 0.39042 0.39091 0.39541 0.39644 0.40499 0.40535 0.40967 0.41611 0.42062 0.42298 0.43665 0.43853 0.44790 0.44986 0.46874 0.47468 0.48402 0.49303 0.50797 0.51040 0.51276 0.53206 0.54175 0.57131 0.59402 0.59887 0.60757 0.61759 0.62598 0.63971 0.64477 0.65126 0.66071 0.67756 0.68363 0.68888 0.72352 0.73318 0.74200 0.74960 0.76209 0.77563 0.77724 0.78733 0.80724 0.82963 0.83633 0.86103 0.86794 0.88493 0.89021 0.90432 0.91173 0.91591 0.92522 0.94208 0.94632 0.95727 0.96952 0.99089 1.00008 1.01554 1.02450 1.05481 1.05966 1.07036 1.08128 1.10753 1.11385 1.12812 1.13832 1.16437 1.17278 1.18736 1.21121 1.26438 1.27259 1.29274 1.31109 1.34777 1.37148 1.42993 1.46803 1.48394 1.65724 1.68523 1.73545 1.80072 5.87593 5.90711 5.91060 8.80645 22.25766 22.29011 22.37246 22.47849 22.51046 22.52799 22.55676 22.57491 22.57997 22.59392 22.60899 22.64783 22.67594 22.71667 22.75730 22.78570 31.48112 41.47679 41.50800 41.52781 41.56515 217.70801 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 Cl O O O O N 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 -0.061412 -0.268205 -0.291687 -0.479062 -0.274044 -0.457817 0.350477 0.376700 -0.268619 -0.326164 -0.336692 -0.377326 -0.384567 -0.351039 -0.419970 0.494423 -0.432157 -0.338554 0.256606 -0.183021 -0.194079 -0.120549 0.247733 0.212187 0.230064 0.246606 0.245036 0.247590 0.283140 0.226041 0.205622 0.205111 0.336769 0.231592 0.304297 0.255800 0.255174 0.353998 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 Cl O O O O N C C C C C C C C C C C C C C C C -0.061412 -0.268205 -0.291687 -0.125065 -0.274044 -0.121048 0.350477 0.376700 0.191301 0.150506 -0.091656 -0.129736 -0.101427 -0.124998 -0.009238 0.494423 -0.200564 -0.034257 0.256606 0.072779 0.061095 -0.120549 0.00000 1.44779514e+00 1.44883369e-01 9.01601770e-01 2.81566598e+02 1.63807359e+01 1.63232373e+02 7.32341969e+00 1.82721685e+00 1.85858153e+02 -7.8598 -3.2472 -0.0017 -0.0008 -0.0006 1.5566 8.7714 15.9513 20.6298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5662 15.9012 20.5983 34.6901 37.7525 61.8138 73.8872 80.7708 122.4022 129.8929 145.3484 171.6195 193.2744 229.1942 239.5493 244.8987 266.8021 323.2213 330.2804 334.5892 356.3071 377.6232 411.1226 411.4669 422.3938 468.6633 487.4773 505.4676 509.4013 564.0039 618.7233 628.5332 644.7773 653.2813 674.3113 698.5988 704.4797 709.6437 726.5539 804.3203 807.2983 815.1946 818.1115 824.7965 841.7173 871.9905 904.9060 938.6588 939.5548 959.4303 968.6604 974.7722 990.2538 993.6212 1005.7657 1019.6108 1026.5833 1059.9140 1074.8404 1101.2739 1116.1815 1117.1412 1145.0698 1163.9364 1179.6415 1186.7878 1199.0944 1214.9604 1218.5911 1230.8825 1262.0371 1280.0476 1297.9366 1306.1579 1362.2964 1367.5203 1375.0124 1382.4901 1404.0346 1405.1330 1417.5212 1431.7354 1466.9130 1472.1103 1479.5044 1504.3256 1514.1601 1589.1314 1595.7796 1610.5509 1629.4559 1662.4130 2918.3445 2956.2967 2959.5794 3025.1219 3038.8226 3115.4789 3121.9245 3127.3030 3152.5966 3164.1856 3166.0477 3172.8872 3179.3682 3191.7767 3540.7499 3588.4741 8.9253 4.3514 4.2232 3.7204 6.1377 6.3595 7.6350 7.1602 4.4298 5.1515 4.5615 4.6879 5.3612 5.2798 1.1715 4.6835 7.9423 4.0054 5.7062 4.2489 4.8972 3.8678 2.9953 2.9984 5.1046 4.7982 4.1463 2.7359 2.6036 4.0130 6.8493 6.9110 1.3905 5.3180 6.0136 4.3099 3.9259 3.0265 4.1425 4.5104 3.8465 1.3805 1.5547 1.3597 1.4168 4.7432 3.6210 1.3542 1.3204 2.9216 1.4088 1.3196 7.8059 4.1493 2.7228 1.7227 3.3269 3.2396 2.6211 2.3786 1.3221 1.3292 1.3424 3.3440 1.2340 1.1155 1.0621 1.2282 1.9799 2.3602 2.1327 1.1022 1.3396 1.2960 1.5896 2.7438 2.5265 1.5749 3.8179 2.2864 2.8536 1.0956 1.1151 1.0817 2.2932 2.4980 2.4170 7.1650 5.5412 6.2353 6.3902 8.1834 1.0545 1.0589 1.1056 1.0944 1.0691 1.0894 1.1046 1.0903 1.0883 1.0947 1.0906 1.0953 1.0949 1.0957 1.0762 1.0666 0.0004 0.0006 0.0011 0.0026 0.0052 0.0143 0.0246 0.0275 0.0391 0.0512 0.0568 0.0814 0.1180 0.1634 0.0396 0.1655 0.3331 0.2465 0.3667 0.2803 0.3663 0.3250 0.2983 0.2991 0.5366 0.6209 0.5805 0.4118 0.3981 0.7521 1.5449 1.6086 0.3406 1.3372 1.6110 1.2393 1.1480 0.8980 1.2884 1.7192 1.4770 0.5405 0.6131 0.5450 0.5914 2.1249 1.7470 0.7030 0.6868 1.5845 0.7788 0.7387 4.5099 2.4136 1.6228 1.0552 2.0658 2.1443 1.7841 1.6997 0.9705 0.9773 1.0370 2.6691 1.0117 0.9257 0.8997 1.0682 1.7322 2.1069 2.0013 1.0640 1.3297 1.3027 1.7381 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