Gaussian 09 GINC-KIMIK2035 CBGUSER 000266972 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 305.6946999999998 0 1 AuxInfo=1/0/N:17,18,8,6,15,16,10,11,19,20,13,14,12,7,21,9,1,5,3,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39ClSO1O1NCC3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s2;s7;s7;s8;s9s10;s9s11;s12;s12;s5;s5;s15;s16;s1s19s20;s6;s6;s8;s8;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28246.inp" -scrdir="/scratch/" chk=000266972.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266972 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 35 32 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 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 3 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 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 (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 1 2 2 2 2 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 3 4 5 9 17 18 7 8 22 23 10 11 12 24 25 13 14 13 26 14 27 15 16 28 29 19 30 20 31 32 33 34 35 36 37 21 38 21 39 1.726 1.4492 1.4492 1.7266 1.7388 1.48 1.48 1.5034 1.5387 1.1105 1.1105 1.4048 1.4048 1.5041 1.1099 1.1099 1.3975 1.3975 1.396 1.0885 1.396 1.0885 1.4043 1.4043 1.0961 1.0961 1.3968 1.0893 1.3968 1.0893 1.1083 1.1013 1.1049 1.1083 1.1013 1.1049 1.3967 1.0899 1.3967 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 17 7 7 7 8 8 22 6 6 10 6 6 6 12 12 24 2 2 13 7 7 13 7 7 14 8 8 15 9 9 10 9 9 11 12 12 19 12 12 20 5 5 5 32 32 33 5 5 5 35 35 36 15 15 21 16 16 21 1 1 19 2 2 2 2 2 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 4 5 9 5 9 9 17 18 18 8 22 23 22 23 23 10 11 11 12 24 25 24 25 25 13 14 14 13 26 26 14 27 27 15 16 16 10 28 28 11 29 29 19 30 30 20 31 31 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 21 39 39 19 20 20 121.341 106.5089 108.1016 106.509 108.101 105.1725 115.5825 115.584 114.2841 110.6943 110.7843 110.7833 109.8102 109.8107 104.8026 120.2032 120.2037 119.5931 110.6584 109.8477 109.8481 110.6373 110.6369 105.0725 120.0506 120.0517 119.8803 120.018 120.0895 119.8889 120.018 120.0898 119.8885 120.1478 120.1478 119.7033 120.2376 120.0409 119.7161 120.2375 120.0417 119.7153 120.4361 120.0537 119.5102 120.4361 120.0538 119.5101 109.2039 114.3194 109.5562 109.162 106.3717 107.9242 109.2027 114.3197 109.557 109.1606 106.3739 107.9238 118.7329 120.6936 120.5735 118.7329 120.6936 120.5736 119.0208 119.0208 121.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 5 5 2 2 2 18 18 18 2 2 2 17 17 17 8 8 22 22 23 23 7 7 7 22 22 22 23 23 23 6 6 11 11 6 6 10 10 6 6 24 24 25 25 2 2 14 14 2 2 13 13 7 7 26 26 7 7 27 27 8 8 16 16 8 8 15 15 12 12 30 30 12 12 31 31 15 15 38 38 16 16 39 39 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 5 5 5 5 5 5 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 17 18 17 18 17 18 13 14 13 14 13 14 32 33 34 32 33 34 35 36 37 35 36 37 10 11 10 11 10 11 12 24 25 12 24 25 12 24 25 13 26 13 26 14 27 14 27 15 16 15 16 15 16 10 28 10 28 11 29 11 29 9 28 9 28 9 29 9 29 19 30 19 30 20 31 20 31 21 38 21 38 21 39 21 39 1 20 1 20 1 19 1 19 176.7664 -45.9483 45.948 -176.7668 -68.6424 68.6428 -155.7465 22.7372 -22.7031 155.7807 90.7751 -90.7412 -48.3146 74.2901 -164.449 173.8475 -63.5477 57.7132 48.3261 -74.276 164.4628 -173.8367 63.5612 -57.7 -89.9653 89.9937 147.9701 -32.0709 32.0993 -147.9418 179.9984 -57.5522 57.5491 -57.3682 65.0812 -179.8175 57.3659 179.8153 -65.0833 -179.9844 -0.6832 0.0564 179.3575 179.984 0.683 -0.0568 -179.3578 -89.8053 89.8133 148.2073 -32.174 32.1823 -148.1991 179.9182 0.764 1.4319 -177.7224 -179.9186 -0.7654 -1.4323 177.7209 -0.7453 178.4117 179.9521 -0.8909 0.7461 -178.4098 -179.9514 0.8926 179.7928 -0.2144 0.1724 -179.8348 -179.7928 0.2145 -0.1724 179.8348 -0.0723 179.9177 179.9349 -0.0751 0.0723 -179.9177 -179.9349 0.0751 179.962 -0.0295 -0.028 179.9805 -179.9621 0.0295 0.0279 -179.9805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72124 LenC2= 11516 LenP2D= 35646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.92D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00258 0.00609 0.00619 0.00650 0.00812 0.00973 0.01168 0.01507 0.01547 0.01763 0.02045 0.02052 0.02076 0.02077 0.02087 0.02101 0.02110 0.02116 0.02127 0.02131 0.02132 0.02132 0.02135 0.02151 0.02444 0.04133 0.04151 0.05469 0.05499 0.06907 0.06979 0.07723 0.07726 0.09184 0.09235 0.09655 0.10290 0.10999 0.12769 0.12782 0.13564 0.14801 0.15969 0.15981 0.15995 0.15997 0.15998 0.15999 0.16000 0.16000 0.16003 0.16010 0.16036 0.16172 0.16712 0.17855 0.18349 0.19286 0.19615 0.21199 0.21999 0.22001 0.22022 0.22632 0.23066 0.23602 0.24105 0.24894 0.24991 0.25004 0.25008 0.27132 0.29015 0.31990 0.32499 0.32553 0.32579 0.32610 0.32768 0.32794 0.32923 0.33151 0.33206 0.33542 0.33612 0.34096 0.34121 0.34255 0.34423 0.34605 0.34824 0.34841 0.34894 0.34938 0.34989 0.34996 0.41587 0.41724 0.41756 0.41823 0.45095 0.45175 0.45481 0.45777 0.46040 0.46142 0.46306 0.48699 0.55545 0.96023 RFO step: Lambda=-1.14538091D-08. 1 2 3 0.00160848 0.00000144 0.00000000 0.00000086 0.00000001 0.00000001 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 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 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 3.44945 3.07303 3.07264 3.58806 3.58820 2.79693 2.79699 2.87108 2.95921 2.09048 2.09014 2.68418 2.68446 2.87308 2.09114 2.09111 2.65497 2.65552 2.66918 2.07203 2.66807 2.07206 2.68075 2.68098 2.06920 2.06926 2.67022 2.07263 2.67023 2.07273 2.08373 2.10489 2.08850 2.08380 2.10480 2.08842 2.66070 2.06709 2.66057 2.06709 2.15930 1.83204 1.86669 1.83261 1.86866 1.89230 1.93426 1.93374 2.01980 1.95435 1.92731 1.92859 1.89146 1.89368 1.86574 2.10711 2.10270 2.07319 1.95656 1.89282 1.89252 1.92647 1.92770 1.86497 2.06761 2.06425 2.15106 2.11458 2.08579 2.08270 2.11475 2.08555 2.08275 2.10931 2.10926 2.06416 2.05623 2.09976 2.12647 2.05636 2.09865 2.12746 2.11817 2.08856 2.07643 2.11811 2.08889 2.07616 1.89961 1.99061 1.87234 1.91983 1.88340 1.89472 1.89927 1.99044 1.87247 1.91985 1.88348 1.89502 2.07051 2.11099 2.10168 2.07053 2.11086 2.10178 2.07939 2.07889 2.12489 -3.12527 -0.85839 0.85758 3.12445 -1.13511 1.13176 -2.73939 0.37810 -0.39229 2.72521 1.57657 -1.58912 -0.79557 1.35521 -2.82913 -3.01600 -0.86523 1.23362 0.79244 -1.35798 2.82599 3.01314 0.86272 -1.23650 -1.59688 1.52349 2.57685 -0.58597 0.51630 -2.64652 -3.13238 -1.00098 1.01806 -1.00227 1.12912 -3.13502 1.01757 -3.13422 -1.11517 3.10886 -0.04957 -0.01185 3.11290 -3.10891 0.05024 0.01186 -3.11218 -1.54712 1.56162 2.62398 -0.55047 0.56546 -2.60899 3.13428 0.03277 0.01807 -3.08344 -3.13432 -0.03265 -0.01806 3.08362 -0.00256 3.09830 -3.12734 -0.02648 0.00254 -3.09844 3.12661 0.02563 3.10775 -0.04167 -0.00181 3.13195 -3.10747 0.04206 0.00209 -3.13156 -0.00038 3.13629 -3.13419 0.00247 -0.00016 -3.13660 3.13354 -0.00289 3.13851 0.00241 0.00181 -3.13428 -3.13824 -0.00214 -0.00178 3.13432 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 -0.00004 0.00004 -0.00002 0.00002 -0.00004 0.00000 -0.00005 0.00001 -0.00003 0.00169 0.00170 0.00172 0.00173 0.00169 0.00170 -0.00002 0.00002 -0.00005 -0.00001 0.00006 0.00005 0.00009 0.00008 0.00000 -0.00004 0.00005 0.00001 -0.00007 -0.00006 -0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 3.44937 3.07301 3.07265 3.58805 3.58806 2.79702 2.79709 2.87107 2.95923 2.09047 2.09014 2.68420 2.68445 2.87305 2.09113 2.09112 2.65500 2.65553 2.66915 2.07204 2.66807 2.07206 2.68077 2.68096 2.06921 2.06926 2.67019 2.07264 2.67024 2.07273 2.08372 2.10488 2.08849 2.08379 2.10479 2.08841 2.66072 2.06710 2.66057 2.06709 2.15937 1.83198 1.86663 1.83256 1.86861 1.89246 1.93429 1.93370 2.01975 1.95434 1.92732 1.92858 1.89145 1.89369 1.86576 2.10707 2.10275 2.07318 1.95653 1.89281 1.89253 1.92646 1.92771 1.86498 2.06761 2.06427 2.15104 2.11458 2.08580 2.08268 2.11476 2.08555 2.08275 2.10929 2.10931 2.06413 2.05625 2.09974 2.12648 2.05637 2.09861 2.12748 2.11818 2.08858 2.07640 2.11812 2.08889 2.07615 1.89959 1.99059 1.87230 1.91984 1.88347 1.89473 1.89925 1.99042 1.87243 1.91986 1.88356 1.89503 2.07053 2.11098 2.10167 2.07055 2.11084 2.10179 2.07940 2.07892 2.12485 -3.12546 -0.85864 0.85737 3.12419 -1.13531 1.13150 -2.73969 0.37783 -0.39257 2.72496 1.57628 -1.58938 -0.79548 1.35528 -2.82908 -3.01586 -0.86510 1.23372 0.79270 -1.35771 2.82630 3.01338 0.86297 -1.23620 -1.59559 1.52479 2.57815 -0.58465 0.51758 -2.64523 -3.13243 -1.00106 1.01801 -1.00233 1.12904 -3.13508 1.01754 -3.13428 -1.11521 3.10890 -0.04958 -0.01183 3.11286 -3.10891 0.05019 0.01188 -3.11221 -1.54542 1.56332 2.62570 -0.54874 0.56715 -2.60729 3.13426 0.03279 0.01802 -3.08346 -3.13427 -0.03260 -0.01797 3.08369 -0.00256 3.09826 -3.12729 -0.02647 0.00247 -3.09850 3.12658 0.02562 3.10776 -0.04171 -0.00181 3.13190 -3.10747 0.04205 0.00211 -3.13156 -0.00040 3.13627 -3.13416 0.00251 -0.00018 -3.13663 3.13354 -0.00291 3.13852 0.00243 0.00183 -3.13426 -3.13824 -0.00215 -0.00176 3.13433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000005 0.008449 0.001608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.533215e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 3 4 5 9 17 18 7 8 22 23 10 11 12 24 25 13 14 13 26 14 27 15 16 28 29 19 30 20 31 32 33 34 35 36 37 21 38 21 39 1.8254 1.6262 1.626 1.8987 1.8988 1.4801 1.4801 1.5193 1.5659 1.1062 1.1061 1.4204 1.4206 1.5204 1.1066 1.1066 1.4049 1.4052 1.4125 1.0965 1.4119 1.0965 1.4186 1.4187 1.095 1.095 1.413 1.0968 1.413 1.0968 1.1027 1.1139 1.1052 1.1027 1.1138 1.1051 1.408 1.0939 1.4079 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 17 7 7 7 8 8 22 6 6 10 6 6 6 12 12 24 2 2 13 7 7 13 7 7 14 8 8 15 9 9 10 9 9 11 12 12 19 12 12 20 5 5 5 32 32 33 5 5 5 35 35 36 15 15 21 16 16 21 1 1 19 2 2 2 2 2 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 4 5 9 5 9 9 17 18 18 8 22 23 22 23 23 10 11 11 12 24 25 24 25 25 13 14 14 13 26 26 14 27 27 15 16 16 10 28 28 11 29 29 19 30 30 20 31 31 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 21 39 39 19 20 20 123.7187 104.9681 106.9533 105.001 107.0662 108.4207 110.8248 110.7949 115.7261 111.9759 110.427 110.5003 108.3727 108.4999 106.8988 120.7283 120.4758 118.785 112.1024 108.4503 108.4335 110.3784 110.449 106.8548 118.4651 118.2727 123.2468 121.1563 119.5067 119.3301 121.1661 119.4935 119.3329 120.8548 120.8519 118.2674 117.8135 120.3075 121.8376 117.8209 120.2436 121.8944 121.3621 119.6656 118.9708 121.3589 119.6845 118.9551 108.8394 114.0538 107.2772 109.9983 107.911 108.5593 108.8201 114.0437 107.2848 109.9994 107.9154 108.5768 118.6312 120.9506 120.4175 118.6328 120.9434 120.4232 119.1403 119.1115 121.7474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 4 4 5 5 2 2 2 18 18 18 2 2 2 17 17 17 8 8 22 22 23 23 7 7 7 22 22 22 23 23 23 6 6 11 11 6 6 10 10 6 6 24 24 25 25 2 2 14 14 2 2 13 13 7 7 26 26 7 7 27 27 8 8 16 16 8 8 15 15 12 12 30 30 12 12 31 31 15 15 38 38 16 16 39 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 5 5 5 5 5 5 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 17 18 17 18 17 18 13 14 13 14 13 14 32 33 34 32 33 34 35 36 37 35 36 37 10 11 10 11 10 11 12 24 25 12 24 25 12 24 25 13 26 13 26 14 27 14 27 15 16 15 16 15 16 10 28 10 28 11 29 11 29 9 28 9 28 9 29 9 29 19 30 19 30 20 31 20 31 21 38 21 38 21 39 21 39 1 20 1 20 1 19 1 -179.0649 -49.1824 49.1355 179.018 -65.0372 64.8453 -156.9556 21.6636 -22.4763 156.143 90.3307 -91.0501 -45.5827 77.6477 -162.0971 -172.8042 -49.5738 70.6814 45.4035 -77.8066 161.9172 172.64 49.4299 -70.8463 -91.4943 87.2893 147.6425 -33.5738 29.5817 -151.6346 -179.472 -57.3521 58.3308 -57.4261 64.6938 -179.6233 58.3027 -179.5774 -63.8945 178.1247 -2.84 -0.6792 178.3561 -178.1272 2.8783 0.6798 -178.3147 -88.6433 89.474 150.3429 -31.5398 32.3984 -149.4843 179.5813 1.8777 1.0353 -176.6683 -179.5835 -1.8704 -1.0349 176.6782 -0.1465 177.5198 -179.1835 -1.5173 0.1454 -177.5276 179.1415 1.4686 178.061 -2.3878 -0.1039 179.4474 -178.0452 2.4099 0.1197 -179.4252 -0.0217 179.6961 -179.576 0.1417 -0.0094 -179.7139 179.5387 -0.1658 179.8231 0.1381 0.1038 -179.5812 -179.808 -0.1228 -0.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.6946999999998 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11.348644 10.883301 11.723408 7.534987 8.002424 6.890648 7.411005 6.805130 5.299059 5.261148 3.076221 9.870610 8.897048 4.210749 3.758789 3.810937 0.000000 12.208711 3.197552 3.655975 4.554039 2.185095 6.174431 4.934345 6.180020 3.250073 4.891474 4.210564 7.638074 4.139644 3.297325 8.611962 8.255570 2.772359 1.113810 9.963247 9.653787 10.406950 6.670885 6.977276 5.577100 5.952902 5.779988 4.732645 4.616827 3.210868 8.439854 7.778744 3.758927 2.572559 3.187606 1.815662 0.000000 13.968908 3.740118 4.004411 4.875361 2.093819 7.940637 6.644202 7.955233 4.559880 6.435904 5.908583 9.410829 5.460168 4.820353 10.345509 10.034854 2.824023 1.105144 11.702528 11.426104 12.172280 8.445185 8.698793 7.356343 7.659077 7.274115 6.430390 5.676569 4.545735 10.117857 9.543508 3.811479 3.191468 2.692722 1.785224 1.801720 0.000000 2.924060 11.313752 12.200341 11.713136 11.796342 5.445704 6.827001 4.742303 9.474874 7.259451 7.926221 3.461971 8.631975 9.205464 2.187009 3.920024 11.292620 11.733255 1.093859 3.447611 2.176803 5.693261 4.981696 5.560341 4.817315 6.684957 7.917274 9.159384 10.093228 2.506932 5.016769 11.459130 10.260395 12.018709 12.177586 10.756577 12.465726 0.000000 2.923417 11.293028 11.648869 12.204666 11.795501 5.453900 6.825234 4.742290 9.460634 7.951836 7.218987 3.462010 9.221580 8.589880 3.920020 2.186936 11.774202 11.269682 3.447659 1.093857 2.176802 4.984640 5.718038 4.812214 5.558249 7.970006 6.614993 10.123262 9.096285 5.016719 2.506581 12.231366 10.811712 12.511652 11.402375 10.245830 12.004045 4.345702 0.000000 0.8844353 0.0658576 0.0655267 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72124 LenC2= 11335 LenP2D= 34880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.02D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1681.67380357939 -1681.66390120949 0.009902369901 -1682.12705087295 -0.463149663452 -1682.18585080332 -0.058799930375 -1682.31927884790 -0.133428044579 -1682.32454222557 -0.005263377666 -1682.32550483165 -0.000962606085 -1682.32559934677 -0.000094515114 -1682.32560708893 -0.000007742169 -1682.32530811253 0.000298976408 -1682.32530847862 -0.000000366091 -1682.32530837395 0.000000104671 -1682.32530865465 -0.000000280702 -1682.32530867385 -0.000000019199 -1682.32530867468 -0.000000000827 -1682.32530867481 -0.000000000132 -1682.32530867486 -0.000000000055 -1682.32530867486 0.000000000000 -1682.32530867 18 1.677863586051e+03 -7.591694947929e+03 2.414075221997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59378481e+00 2.93547757e-01 1.46874180e+00 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 17 16 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 1 1 0.046132965 -0.000485455 -0.003701261 0.069666878 0.016214270 0.081521555 -0.062977084 0.142276917 -0.090778167 -0.061553693 -0.166540878 -0.030614667 -0.002804585 0.010273491 0.053606179 0.001038312 -0.002204691 -0.010999102 0.009976710 -0.001084586 -0.006173102 -0.001031533 0.001999508 0.009957005 0.053232157 -0.000945121 -0.006724834 -0.000413909 -0.000347389 0.000480471 -0.000333888 0.000461385 0.000327957 -0.009113369 0.001156992 0.006505636 -0.006830417 -0.016543635 0.006576453 -0.006945696 0.017772502 -0.000114714 -0.001895882 -0.003054118 0.000108247 -0.001854696 0.002885447 -0.001041051 -0.011726078 -0.008392286 -0.001994127 -0.011835295 0.006872564 -0.004971625 0.001594664 -0.007709683 0.000651188 0.001580840 0.007370457 -0.002293739 -0.022264292 0.000243845 0.001799743 -0.000746996 0.000582055 0.003513452 -0.000738959 0.000762928 0.003496940 0.000234341 -0.000573813 -0.003031814 0.000241624 -0.000587401 -0.003009560 0.002489334 -0.004181185 -0.000238157 0.002463612 0.003767665 -0.001744397 -0.001622227 0.000664699 -0.000966586 -0.001655697 -0.001012303 -0.000630293 -0.002626178 -0.003624818 0.001600836 -0.002650531 0.003992947 0.000152125 0.002144610 0.002976406 -0.000238779 0.007670021 0.000994011 0.000081304 -0.000729524 0.003003518 -0.001869267 0.002120736 -0.002759877 0.000972730 0.007722550 -0.000741498 0.000511393 -0.000699058 -0.003474086 -0.000579333 0.002383488 -0.002003751 0.000312686 0.002356746 0.001994968 -0.000461325 0.166540878 0.027318934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1682.39876836716 -1682.39879552718 -0.000027160022 -1682.39879556965 -0.000000042465 -1682.39879556020 0.000000009449 -1682.39879563503 -0.000000074831 -1682.39879564255 -0.000000007514 -1682.39879564296 -0.000000000415 -1682.39879564295 0.000000000011 -1682.39879564297 -0.000000000016 -1682.39879564 9 1.675889735800e+03 -7.473491114375e+03 2.356542659310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708496 -88.296004 -18.765481 -18.765424 -14.042259 -9.976200 -9.963659 -9.946723 -9.942919 -9.942727 -9.936722 -9.936587 -9.935668 -9.934827 -9.934769 -9.931170 -9.931143 -9.928310 -9.928268 -9.925394 -9.924832 -9.187510 -7.887352 -7.013255 -6.999556 -6.999215 -5.907400 -5.904979 -5.904790 -0.974398 -0.882524 -0.847600 -0.819228 -0.815980 -0.776995 -0.748235 -0.711351 -0.709896 -0.700203 -0.670231 -0.664443 -0.639037 -0.597358 -0.583511 -0.574655 -0.565532 -0.542222 -0.537583 -0.491358 -0.472266 -0.462659 -0.457318 -0.440187 -0.437303 -0.428175 -0.427389 -0.421618 -0.410593 -0.409130 -0.400474 -0.392575 -0.391549 -0.384268 -0.378107 -0.370048 -0.369915 -0.358282 -0.348835 -0.348018 -0.342235 -0.341578 -0.330153 -0.318889 -0.314622 -0.292659 -0.274509 -0.262097 -0.259662 -0.255585 -0.249244 -0.241360 -0.239597 -0.239005 -0.225395 -0.209498 -0.091714 -0.082135 -0.070529 -0.061073 -0.055545 -0.022004 -0.021345 -0.002777 0.015606 0.060491 0.068631 0.071242 0.074988 0.077084 0.087675 0.092834 0.093006 0.100281 0.109931 0.128306 0.129859 0.130229 0.132129 0.136780 0.139858 0.144792 0.148798 0.149520 0.160199 0.166086 0.166535 0.176302 0.176743 0.182281 0.196557 0.199897 0.209646 0.211853 0.228304 0.236574 0.249053 0.255878 0.256169 0.270980 0.272052 0.277224 0.288024 0.291250 0.294304 0.301143 0.309732 0.312567 0.315796 0.318176 0.321092 0.333769 0.337444 0.344950 0.349682 0.354864 0.355652 0.359492 0.373593 0.376669 0.390314 0.391804 0.392497 0.396960 0.400180 0.404454 0.411214 0.419422 0.422905 0.429872 0.452047 0.452905 0.461626 0.481369 0.487201 0.495098 0.507927 0.513910 0.526683 0.541447 0.554823 0.561238 0.568168 0.583111 0.598100 0.603887 0.604223 0.615969 0.620680 0.623173 0.649507 0.675033 0.683568 0.686376 0.700833 0.707734 0.713842 0.729260 0.734334 0.746036 0.761617 0.778809 0.787528 0.801189 0.809312 0.831767 0.876512 0.881251 0.892035 0.898312 0.899984 0.921769 0.941095 0.948231 0.950398 0.952292 0.974730 0.984555 1.006903 1.013937 1.025725 1.027621 1.047256 1.077817 1.078799 1.088146 1.105884 1.119046 1.124820 1.147969 1.173622 1.185033 1.194644 1.200228 1.252121 1.288616 1.324581 1.347639 1.386787 1.388818 1.428202 1.453342 1.477096 1.542427 5.073310 5.102668 5.144586 5.869487 5.899969 5.904619 7.391209 8.795783 22.252384 22.324570 22.491212 22.499341 22.514543 22.547048 22.551655 22.565861 22.590422 22.616013 22.656245 22.667415 22.672320 22.695445 22.754115 22.761413 31.448859 41.441340 41.444074 191.633353 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22402 0.97456 1.01046 1.08768 0.92815 1.78191 1.80329 1.80234 0.22891 0.22727 0.22789 0.65822 0.93010 0.91219 0.56618 0.97111 0.97863 0.74105 1.22734 0.97819 1.00491 1.13752 0.60241 1.79715 1.79636 1.79706 0.20935 0.20769 0.21006 0.70042 0.70747 0.69008 0.47319 0.24737 0.49084 1.13286 0.85890 0.97973 1.01759 1.21347 0.93153 1.11726 0.48608 0.35660 0.44228 1.13286 0.85889 0.97977 1.01768 1.20976 0.85090 1.20145 0.48391 0.31044 0.49030 1.15980 0.83046 0.85868 0.83041 1.16704 0.90891 0.81126 0.44891 0.05168 0.16686 1.17427 0.81412 0.72220 0.70863 0.85855 0.93861 0.87348 0.08519 0.28461 0.12904 1.17445 0.81394 0.76032 0.40067 0.91135 0.90886 0.74524 -0.16512 -0.26568 0.18227 1.17428 0.81412 0.72229 0.70715 0.86362 0.93532 0.86881 0.09160 0.27859 0.13105 1.17446 0.81391 0.74588 0.61174 0.78717 0.94224 0.83720 -0.02928 -0.02432 0.24895 1.17439 0.81401 0.75166 0.56797 0.91321 0.92969 0.76721 0.08562 0.15568 0.24398 1.17439 0.81401 0.75159 0.56679 0.91385 0.92598 0.77099 0.08391 0.14928 0.24580 1.17441 0.81398 0.75661 0.39213 0.90235 0.90599 0.76866 -0.17077 -0.25523 0.18075 1.17439 0.81402 0.75446 0.54681 0.92486 0.93454 0.75386 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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 Cl S 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 H H -0.056763 0.981552 -0.536300 -0.535966 -0.234020 -0.588690 0.533698 -0.586822 -0.107936 -0.403429 -0.396603 0.531132 -0.238841 -0.241094 -0.392834 -0.395007 -0.618655 -0.618466 -0.212060 -0.211318 -0.107566 0.232724 0.232347 0.227419 0.227104 0.246644 0.246244 0.283529 0.284434 0.237500 0.237385 0.277059 0.208046 0.250008 0.276984 0.207988 0.250051 0.255247 0.255275 0.00000 1.63736308e+00 2.57120238e-01 1.54892547e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1618 0.6535 3.9370 5.7660 -206.1292 -128.8795 -140.1450 -4.2689 -23.3155 -2.4812 -47.7447 29.5051 18.2396 -4.2689 -23.3155 -2.4812 85.8028 -1.4486 12.0340 30.4142 16.4692 116.6069 -35.4541 -1.8419 5.7885 -13.8654 -22049.2480 -899.0017 -860.8061 -149.3498 -508.1179 -48.8308 -7.0726 -6.7593 15.8867 -3118.9951 -3209.9866 -309.6047 -27.1783 -19.0835 -10.3606 0 -1682.3987956 7.604E-9 1.024E-5 -35.496982,21.9362862,13.5606957,-3.1738399,-17.334512,-1.8446808 C01 [X(C16H18Cl1N1O2S1)] 1.6373631 0.2571202 1.5489255 @ -0.000000134 -0.000010871 -0.000005113 0.000052508 0.000008786 -0.000004089 0.000005679 0.000017244 0.000010954 -0.000000381 0.000004445 0.000003696 -0.000010299 0.000000970 -0.000002195 -0.000008351 -0.000006952 -0.000014693 0.000008501 0.000009387 -0.000000643 0.000010070 -0.000003730 0.000015798 -0.000065068 0.000009283 -0.000006944 -0.000010549 0.000004175 0.000000040 -0.000006249 -0.000002414 0.000000992 -0.000010966 0.000001893 -0.000007415 0.000015221 -0.000000951 0.000001488 0.000016312 0.000009464 -0.000000986 0.000004082 -0.000007195 -0.000011779 0.000002136 -0.000009779 0.000006109 -0.000005752 -0.000011443 0.000006569 -0.000003757 0.000018747 0.000004767 -0.000006903 -0.000010916 -0.000004746 0.000004422 -0.000008962 0.000000657 -0.000000942 -0.000004871 -0.000004476 -0.000000205 0.000004553 0.000004222 -0.000003503 0.000001536 -0.000004106 0.000001778 -0.000003714 -0.000004188 -0.000000627 -0.000003200 -0.000001653 -0.000004121 0.000000744 -0.000005145 0.000001870 0.000004797 0.000004698 -0.000005079 0.000005882 -0.000004848 -0.000001367 0.000005385 0.000008711 -0.000001150 -0.000008551 -0.000006284 0.000003954 -0.000003403 0.000003085 0.000000549 0.000004523 -0.000003342 -0.000000720 -0.000002019 0.000001010 0.000004152 0.000003775 0.000001492 0.000006128 0.000001460 0.000007860 0.000003017 0.000002618 0.000007077 0.000008294 -0.000003755 0.000010603 -0.000003606 -0.000009999 -0.000008641 0.000001058 -0.000006944 0.000001460 305.6946999999998 AuxInfo=1/0/N:17,18,8,6,15,16,10,11,19,20,13,14,12,7,21,9,1,5,3,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39ClSO1O1NCC3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s2;s7;s7;s8;s9s10;s9s11;s12;s12;s5;s5;s15;s16;s1s19s20;s6;s6;s8;s8;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000266972 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H18ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6946999999998 0 1 AuxInfo=1/0/N:17,18,8,6,15,16,10,11,19,20,13,14,12,7,21,9,1,5,3,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39ClSO1O1NCC3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s2;s7;s7;s8;s9s10;s9s11;s12;s12;s5;s5;s15;s16;s1s19s20;s6;s6;s8;s8;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29076.inp" -scrdir="/scratch/" chk=000266972-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 000266972 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 35 32 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 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 3 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 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 (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| 0.000227 0.000052 0.099905 0.027520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.693461e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1758.6599442808 262 600 262 85 85 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 39 39 39 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 0 305.6946999999998 AuxInfo=1/0/N:17,18,8,6,15,16,10,11,19,20,13,14,12,7,21,9,1,5,3,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39ClSO1O1NCC3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s2;s7;s7;s8;s9s10;s9s11;s12;s12;s5;s5;s15;s16;s1s19s20;s6;s6;s8;s8;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.031978 0.000000 13.642206 1.626176 0.000000 13.677000 1.625970 2.867718 0.000000 13.550026 1.898719 2.800812 2.801268 0.000000 6.886917 6.220692 6.871910 6.879243 7.051507 0.000000 8.382537 4.701782 5.401009 5.406123 5.606230 1.519310 0.000000 6.171368 6.933889 7.661730 7.693084 7.382320 1.565947 2.557564 0.000000 11.147905 1.898791 2.837357 2.839249 3.080425 4.321910 2.803024 5.094764 0.000000 9.193209 4.163256 5.218342 4.501433 5.076695 2.555627 1.420406 3.421572 2.412635 0.000000 9.160831 4.161090 4.491490 5.218130 5.079842 2.552552 1.420557 3.380027 2.412480 2.445147 0.000000 4.651454 8.431597 9.118317 9.151283 8.899785 2.560337 3.906905 1.520366 6.572518 4.761161 4.722911 0.000000 10.575918 2.849958 4.091247 3.109553 3.851633 3.859072 2.467512 4.648555 1.404948 1.412468 2.835484 6.071537 0.000000 10.546927 2.847431 3.099363 4.088728 3.856411 3.856558 2.467252 4.617266 1.405243 2.835471 1.411882 6.040758 2.472527 0.000000 4.108406 9.235830 10.078098 9.759358 9.704292 3.399071 4.743914 2.556597 7.388327 5.293600 5.794474 1.418592 6.653917 7.062838 0.000000 4.108103 9.221729 9.705667 10.091403 9.703775 3.406647 4.742670 2.556662 7.378233 5.824644 5.251178 1.418712 7.083500 6.614108 2.435447 0.000000 13.270166 2.791754 4.101378 3.104143 1.480070 7.007240 5.658124 7.183906 3.493660 4.882610 5.479911 8.668187 3.734216 4.495249 9.297744 9.626744 0.000000 13.237146 2.791289 3.103277 4.101372 1.480106 6.999208 5.652152 7.152920 3.490935 5.469357 4.883202 8.636117 4.484559 3.738871 9.588737 9.271909 2.506615 0.000000 2.795959 10.620869 11.418780 11.140026 11.108436 4.634272 6.059670 3.861856 8.759207 6.654755 7.059023 2.468906 8.033040 8.374207 1.413022 2.826202 10.705049 10.957134 0.000000 2.795503 10.608441 11.088073 11.434864 11.107992 4.639780 6.058603 3.861898 8.750553 7.088591 6.615716 2.468977 8.395782 7.995479 2.826199 1.413027 10.994872 10.678208 2.459823 0.000000 1.825369 11.221200 11.854606 11.888797 11.725089 5.120659 6.596490 4.346033 9.342917 7.421283 7.387399 2.826089 8.789418 8.759975 2.426040 2.426007 11.459673 11.427000 1.407981 1.407915 0.000000 6.690246 6.696131 7.111560 7.460072 7.639379 1.106232 2.169155 2.183568 4.829174 3.409842 2.711801 2.770857 4.597978 4.100783 3.772029 3.160618 7.770179 7.477299 4.797843 4.328606 5.003628 0.000000 6.704038 6.699835 7.470919 7.121036 7.625828 1.106052 2.169948 2.185106 4.831531 2.700693 3.421437 2.779692 4.095069 4.607332 3.157598 3.793105 7.457138 7.748861 4.331146 4.818602 5.016671 1.777197 0.000000 6.648477 6.734135 7.319620 7.697077 7.036664 2.184846 2.768576 1.106583 4.977756 3.801416 3.123569 2.169731 4.818587 4.297492 3.418871 2.709219 6.967105 6.600383 4.606516 4.102194 4.852655 2.528126 3.089315 0.000000 6.650069 6.749496 7.680110 7.380195 7.034935 2.184614 2.776020 1.106569 4.990997 3.189542 3.763745 2.170616 4.351853 4.792932 2.714135 3.416862 6.629453 6.919297 4.105993 4.605547 4.854052 3.088125 2.524202 1.777387 0.000000 8.863145 5.021187 6.191299 5.091250 5.863398 2.759830 2.180357 3.516407 3.408807 1.096471 3.439349 4.658294 2.171306 3.931785 4.893517 5.873878 5.446676 6.363655 6.218542 7.023589 7.146569 3.729129 2.489151 4.158489 3.102221 0.000000 8.803178 5.018182 5.078332 6.188964 5.868639 2.754490 2.180361 3.444282 3.408732 3.439242 1.096487 4.588502 3.931804 2.170826 5.815207 4.817905 6.377526 5.451243 6.965800 6.149051 7.083743 2.511747 3.746478 2.991820 4.089169 4.345950 0.000000 11.292717 2.952930 4.409078 2.645692 3.857852 4.750668 3.468082 5.490155 2.173824 2.196762 3.929515 6.867276 1.094975 3.454654 7.290668 7.973212 3.483435 4.795627 8.661406 9.248863 9.529812 5.554205 4.813220 5.745999 5.043798 2.527431 5.025539 0.000000 11.245998 2.947359 2.628407 4.400777 3.864988 4.747815 3.468249 5.444315 2.173435 3.929518 2.196849 6.820283 3.454186 1.095007 7.938226 7.231599 4.808532 3.496043 9.212205 8.604479 9.483039 4.823212 5.567983 4.968144 5.703407 5.025542 2.527837 4.341311 0.000000 4.964079 8.901142 9.889602 9.271985 9.344356 3.474495 4.627093 2.764094 7.107885 4.880062 5.836262 2.180708 6.208419 6.992849 1.096789 3.433002 8.805346 9.372797 2.168156 3.922931 3.417358 4.108276 3.034893 3.749285 2.517671 4.300620 6.058664 6.710449 7.951369 0.000000 4.963499 8.875363 9.201334 9.886208 9.343672 3.488149 4.625231 2.764513 7.089517 5.861217 4.833093 2.181065 7.005627 6.160717 3.433159 1.096843 9.415279 8.785887 3.922983 2.168033 3.417254 3.052597 4.134635 2.509852 3.745323 6.110125 4.217877 7.976468 6.641041 4.345418 0.000000 13.579195 2.819940 4.290905 2.517443 2.111985 7.220347 5.856502 7.545952 3.637363 4.870009 5.835156 9.013578 3.627871 4.859375 9.533339 10.056762 1.102661 3.430981 10.939724 11.403259 11.779520 8.020166 7.525440 7.475008 6.954326 5.305683 6.820473 3.074110 5.271900 8.952638 9.922210 0.000000 12.244702 3.196733 4.553728 3.654422 2.185222 6.182490 4.939943 6.215972 3.251488 4.204717 4.905316 7.674481 3.285768 4.153673 8.277235 8.661615 1.113858 2.773464 9.677148 10.011204 10.443001 7.004646 6.641630 6.016878 5.603513 4.720129 5.799048 3.186677 4.635226 7.786690 8.500197 1.815659 0.000000 14.000629 3.740908 4.875156 4.007125 2.093718 7.946887 6.648500 7.983387 4.561640 5.906210 6.445286 9.440617 4.814730 5.469860 10.054253 10.385796 1.105184 2.822569 11.447259 11.742471 12.203358 8.723364 8.419152 7.709232 7.376591 6.423715 7.287361 4.533040 5.689298 9.552707 10.166105 1.785176 1.801595 0.000000 13.522283 2.817497 2.514625 4.289458 2.111798 7.204359 5.843911 7.493663 3.630312 5.821536 4.861184 8.959041 4.847493 3.623320 10.003252 9.477435 3.430688 1.102699 11.348644 10.883301 11.723408 7.534987 8.002425 6.890648 7.411005 6.805130 5.299060 5.261148 3.076222 9.870611 8.897048 4.210749 3.758789 3.810937 0.000000 12.208711 3.197552 3.655975 4.554039 2.185095 6.174432 4.934346 6.180021 3.250074 4.891475 4.210563 7.638074 4.139645 3.297326 8.611963 8.255570 2.772359 1.113810 9.963247 9.653787 10.406950 6.670885 6.977276 5.577100 5.952902 5.779988 4.732646 4.616828 3.210869 8.439855 7.778744 3.758928 2.572560 3.187606 1.815662 0.000000 13.968908 3.740118 4.004412 4.875361 2.093819 7.940638 6.644203 7.955234 4.559881 6.435905 5.908583 9.410829 5.460168 4.820354 10.345509 10.034854 2.824023 1.105144 11.702528 11.426104 12.172281 8.445185 8.698793 7.356343 7.659077 7.274115 6.430390 5.676569 4.545736 10.117858 9.543508 3.811479 3.191468 2.692722 1.785224 1.801721 0.000000 2.924060 11.313751 12.200341 11.713136 11.796342 5.445704 6.827000 4.742303 9.474874 7.259450 7.926221 3.461971 8.631976 9.205464 2.187009 3.920024 11.292620 11.733255 1.093859 3.447611 2.176803 5.693261 4.981695 5.560340 4.817315 6.684957 7.917274 9.159384 10.093229 2.506931 5.016769 11.459130 10.260395 12.018709 12.177587 10.756578 12.465726 0.000000 2.923416 11.293028 11.648869 12.204666 11.795501 5.453900 6.825234 4.742290 9.460635 7.951836 7.218988 3.462010 9.221581 8.589880 3.920021 2.186936 11.774202 11.269683 3.447658 1.093857 2.176801 4.984640 5.718038 4.812214 5.558249 7.970005 6.614993 10.123262 9.096286 5.016718 2.506581 12.231366 10.811712 12.511652 11.402376 10.245830 12.004045 4.345702 0.000000 C16H18ClNO2S 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 0 305.6946999999998 AuxInfo=1/0/N:17,18,8,6,15,16,10,11,19,20,13,14,12,7,21,9,1,5,3,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39ClSO1O1NCC3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s2;s7;s7;s8;s9s10;s9s11;s12;s12;s5;s5;s15;s16;s1s19s20;s6;s6;s8;s8;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8844353 0.0658576 0.0655267 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72124 LenC2= 11335 LenP2D= 34880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.02D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1681.71524115375 -1681.27784817643 0.437392977325 -1681.79545508489 -0.517606908463 -1681.98874145901 -0.193286374124 -1682.34299349426 -0.354252035244 -1682.38049657150 -0.037503077242 -1682.39697305681 -0.016476485308 -1682.39855296269 -0.001579905887 -1682.39881607773 -0.000263115035 -1682.39881580353 0.000000274199 -1682.39882777272 -0.000011969192 -1682.39872498728 0.000102785444 -1682.39872561225 -0.000000624976 -1682.39872511578 0.000000496473 -1682.39872584106 -0.000000725277 -1682.39872590642 -0.000000065365 -1682.39872591147 -0.000000005047 -1682.39872591299 -0.000000001516 -1682.39872591305 -0.000000000060 -1682.39872591310 -0.000000000055 -1682.39872591 20 1.675889892392e+03 -7.473491619913e+03 2.356543057327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629102. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.67D+02 9.69D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.26D+02 4.59D+00. 117 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 8.79D-01 1.22D-01. 117 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 8.85D-04 3.09D-03. 87 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.74D-07 3.53D-05. 13 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.08D-11 4.57D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.58D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 570 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.628 0.297 201.579 -17.495 0.040 142.933 532.384 1.127 488.863 -27.541 0.908 262.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3319.400S Sat Mar 3 06:29:20 2018 -100.70848 -88.29601 -18.76550 -18.76543 -14.04227 -9.97620 -9.96365 -9.94671 -9.94291 -9.94272 -9.93671 -9.93658 -9.93566 -9.93483 -9.93477 -9.93117 -9.93114 -9.92830 -9.92826 -9.92539 -9.92483 -9.18750 -7.88736 -7.01324 -6.99954 -6.99920 -5.90741 -5.90499 -5.90480 -0.97440 -0.88253 -0.84760 -0.81922 -0.81597 -0.77699 -0.74823 -0.71135 -0.70989 -0.70020 -0.67023 -0.66444 -0.63903 -0.59736 -0.58351 -0.57465 -0.56553 -0.54222 -0.53758 -0.49135 -0.47226 -0.46266 -0.45731 -0.44018 -0.43730 -0.42817 -0.42739 -0.42162 -0.41059 -0.40913 -0.40047 -0.39258 -0.39154 -0.38427 -0.37811 -0.37004 -0.36991 -0.35828 -0.34883 -0.34802 -0.34223 -0.34158 -0.33015 -0.31889 -0.31462 -0.29265 -0.27450 -0.26210 -0.25965 -0.25558 -0.24924 -0.24136 -0.23961 -0.23901 -0.22539 -0.20950 -0.09171 -0.08213 -0.07052 -0.06107 -0.05554 -0.02200 -0.02134 -0.00278 0.01560 0.06050 0.06863 0.07125 0.07499 0.07709 0.08768 0.09284 0.09301 0.10029 0.10994 0.12832 0.12986 0.13025 0.13215 0.13678 0.13987 0.14481 0.14880 0.14952 0.16020 0.16609 0.16654 0.17630 0.17675 0.18229 0.19656 0.19991 0.20964 0.21186 0.22832 0.23660 0.24907 0.25587 0.25617 0.27098 0.27207 0.27721 0.28803 0.29126 0.29430 0.30114 0.30974 0.31257 0.31582 0.31822 0.32105 0.33379 0.33746 0.34495 0.34967 0.35484 0.35566 0.35951 0.37361 0.37666 0.39034 0.39180 0.39250 0.39698 0.40013 0.40444 0.41122 0.41942 0.42293 0.42989 0.45203 0.45291 0.46161 0.48138 0.48723 0.49510 0.50796 0.51392 0.52671 0.54146 0.55482 0.56122 0.56817 0.58311 0.59810 0.60389 0.60423 0.61597 0.62067 0.62317 0.64952 0.67503 0.68356 0.68641 0.70084 0.70773 0.71385 0.72929 0.73436 0.74606 0.76163 0.77884 0.78756 0.80123 0.80932 0.83176 0.87654 0.88127 0.89203 0.89832 0.89998 0.92178 0.94110 0.94823 0.95041 0.95228 0.97474 0.98456 1.00694 1.01390 1.02569 1.02758 1.04725 1.07781 1.07882 1.08814 1.10589 1.11905 1.12484 1.14797 1.17363 1.18504 1.19465 1.20024 1.25212 1.28862 1.32459 1.34766 1.38682 1.38885 1.42821 1.45334 1.47711 1.54241 5.07331 5.10268 5.14453 5.86950 5.89999 5.90463 7.39118 8.79579 22.25239 22.32458 22.49122 22.49934 22.51455 22.54705 22.55166 22.56586 22.59043 22.61602 22.65626 22.66743 22.67233 22.69545 22.75412 22.76142 31.44885 41.44133 41.44406 191.63334 217.69661 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 Cl S 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 H H -0.056742 0.981539 -0.536293 -0.535929 -0.234035 -0.588540 0.533797 -0.586703 -0.107757 -0.403332 -0.396722 0.531175 -0.238989 -0.241265 -0.392932 -0.394914 -0.618606 -0.618413 -0.212056 -0.211326 -0.107585 0.232658 0.232292 0.227374 0.227043 0.246606 0.246230 0.283569 0.284458 0.237485 0.237363 0.277056 0.208033 0.249981 0.276980 0.207976 0.250027 0.255234 0.255263 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O N C C C C C C C C C C C C C C C C -0.056742 0.981539 -0.536293 -0.535929 -0.234035 -0.123591 0.533797 -0.132285 -0.107757 -0.156726 -0.150492 0.531175 0.044580 0.043193 -0.155447 -0.157551 0.116463 0.116571 0.043177 0.043936 -0.107585 0.00000 1.61538533e+00 -6.24276547e-02 1.59152290e+00 3.41628368e+02 2.96879571e-01 2.01578850e+02 -1.74954325e+01 4.00376204e-02 1.42933406e+02 -15.9879 -7.3837 -3.6691 -2.0168 -0.0019 -0.0017 0.0013 18.0125 21.8850 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.5997 17.6098 21.8576 26.5595 45.3542 46.5472 52.6130 81.4233 124.0895 133.8531 157.1702 207.6634 219.2952 229.5169 233.7077 240.4559 250.4756 276.3002 287.1240 310.6672 338.6406 346.6409 374.7314 383.5024 397.9635 406.2470 407.2638 409.6665 433.1363 483.3205 504.8601 537.8442 594.6228 621.4576 627.2093 649.4887 715.1465 724.8698 784.9091 787.1635 801.4049 809.4364 830.4701 838.6232 852.6679 857.0855 870.0015 947.9134 951.9618 965.2645 965.8036 982.3975 988.8842 994.6106 999.1324 1002.0712 1016.8146 1046.5362 1072.7335 1079.7557 1090.9777 1109.6532 1115.5822 1144.0527 1173.3356 1182.3951 1183.9337 1207.6245 1211.6444 1215.3152 1264.1936 1267.8116 1296.5362 1299.9556 1319.0147 1376.0183 1385.1577 1395.2096 1396.0881 1404.8313 1417.2183 1454.5829 1463.9077 1467.7619 1470.4286 1474.7607 1477.5362 1479.0914 1488.3787 1587.0025 1589.9777 1591.6492 1600.7510 2915.0984 2918.3438 2988.6163 2998.8763 3037.6336 3039.0945 3040.5364 3064.9576 3096.6693 3098.1591 3125.9714 3128.5037 3130.2918 3132.0504 3158.0201 3160.9983 3168.8905 3171.8703 3.8123 6.3346 6.6076 3.4919 4.0621 4.6799 3.0605 5.3156 8.8755 5.5907 4.9433 5.1582 1.5237 1.2174 3.6137 3.1493 3.5022 4.7853 3.4232 5.9813 2.7952 4.9328 3.0058 6.4182 3.7856 2.9751 3.0006 4.2837 7.6934 6.5937 3.3090 3.0546 6.4123 6.9155 6.9081 4.8069 4.0195 3.6379 5.1817 1.1889 1.9282 13.8387 1.2470 1.5957 1.2413 4.3420 2.4526 1.4021 13.7849 1.3912 1.3731 1.3795 1.6836 5.4049 4.2191 4.1002 1.4237 2.4462 2.7592 1.2292 1.3777 1.3714 1.2997 1.1158 5.2369 1.1393 1.1223 1.6965 2.5212 2.5278 1.2310 1.4343 1.2751 1.2635 1.3881 7.0660 7.3866 2.7152 2.6265 1.1293 1.1401 1.0465 1.0504 1.6579 1.1978 1.3994 1.0618 1.8328 1.1009 7.3269 7.3871 6.0416 6.3182 1.0469 1.0463 1.0592 1.0598 1.1015 1.0868 1.0854 1.1049 1.0982 1.0994 1.0899 1.0899 1.0891 1.0893 1.0948 1.0963 1.0948 1.0958 0.0002 0.0012 0.0019 0.0015 0.0049 0.0060 0.0050 0.0208 0.0805 0.0590 0.0719 0.1311 0.0432 0.0378 0.1163 0.1073 0.1295 0.2152 0.1663 0.3401 0.1889 0.3492 0.2487 0.5562 0.3532 0.2893 0.2932 0.4236 0.8504 0.9075 0.4969 0.5206 1.3358 1.5736 1.6012 1.1947 1.2112 1.1262 1.8809 0.4340 0.7296 5.3421 0.5067 0.6612 0.5317 1.8793 1.0938 0.7423 7.3603 0.7637 0.7546 0.7844 0.9700 3.1502 2.4815 2.4258 0.8673 1.5785 1.8707 0.8444 0.9661 0.9949 0.9530 0.8605 4.2478 0.9385 0.9269 1.4577 2.1808 2.1997 1.1591 1.3583 1.2629 1.2580 1.4228 7.8827 8.3501 3.1140 3.0161 1.3131 1.3492 1.3046 1.3262 2.1044 1.5259 1.7932 1.3658 2.3624 1.4369 10.8724 11.0029 9.0178 9.5388 5.2415 5.2502 5.5738 5.6154 5.9882 5.9141 5.9120 6.1153 6.2045 6.2172 6.2750 6.2852 6.2877 6.2960 6.4331 6.4541 6.4773 6.4957 0.4619 2.6046 1.9865 0.1117 0.6528 0.8402 0.0152 1.3934 0.1709 1.3133 0.1661 0.7066 3.3025 0.9053 0.2917 1.1117 8.7173 0.2159 2.4827 10.8620 0.1602 1.9238 0.1843 1.7792 1.4406 0.0009 0.0092 0.0607 76.5156 91.9372 3.2724 104.9139 5.4984 0.0913 0.1268 26.5717 3.9368 2.1921 14.2047 0.3640 7.8812 91.9648 0.0126 85.2619 0.3519 40.9038 2.8034 0.2572 72.0157 0.3381 0.0024 0.0287 0.9834 3.5018 30.7153 14.1885 0.5231 28.3134 43.7239 0.0002 8.0872 20.6891 0.0520 12.8119 11.9274 5.1751 0.0408 15.9271 2.1565 1.6663 0.3209 14.3760 0.7075 1.0339 1.1486 0.0164 3.2875 14.3136 0.3509 23.5645 2.0731 24.0480 4.3591 25.0074 2.1513 48.0182 49.9559 54.8142 14.0409 0.4738 0.5631 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