Gaussian 09 GINC-KIMIK2019 CBGUSER 000066530 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 289.6290999999998 0 1 AuxInfo=1/0/N:21,19,18,17,16,13,12,20,9,8,7,6,15,14,11,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:31ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s7;s5s12;s1s13s14;s8;s9;s16;s17s18;s4s5;s20;s12;s13;s16;s17;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12129.inp" -scrdir="/scratch/" chk=000066530.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066530 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 35 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 34.9688527 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 12 12 13 13 14 16 16 17 17 18 18 19 20 21 21 21 15 10 11 20 14 20 28 7 10 12 11 13 9 10 16 11 17 14 22 15 23 15 18 24 19 25 19 26 27 21 29 30 31 1.7283 1.2248 1.2248 1.2268 1.3982 1.3994 1.018 1.3965 1.4771 1.4001 1.4771 1.4001 1.3965 1.4772 1.4001 1.4772 1.4 1.3953 1.0788 1.3952 1.0877 1.3934 1.3951 1.0866 1.3952 1.0866 1.3934 1.0862 1.0862 1.508 1.0937 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 20 7 7 10 6 6 11 9 9 10 8 8 11 2 2 6 3 3 7 6 6 14 7 7 15 5 5 12 1 1 13 8 8 18 9 9 19 16 16 19 17 17 18 4 4 5 20 20 20 29 29 30 5 5 5 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 28 28 10 12 12 11 13 13 10 16 16 11 17 17 6 8 8 7 9 9 14 22 22 15 23 23 12 15 15 13 14 14 18 24 24 19 25 25 19 26 26 18 27 27 5 21 21 29 30 31 30 31 31 128.0347 115.037 116.9283 120.4786 119.9156 119.6058 120.4817 119.9181 119.6002 120.4807 119.9152 119.6042 120.4758 119.9167 119.6075 120.5218 120.4374 119.0407 120.5168 120.4407 119.0425 119.9802 116.5089 123.5109 119.9775 120.4143 119.6082 118.4839 121.4164 120.0997 118.4185 121.4726 120.1089 119.9794 121.338 118.6826 119.982 121.3401 118.6779 120.1049 119.9402 119.9549 120.1018 119.9389 119.9593 127.5313 120.7985 111.6699 109.7349 109.8226 109.8452 108.9835 109.5397 108.8948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 28 28 14 14 28 28 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 6 6 22 22 7 7 23 23 5 5 12 12 8 8 24 24 9 9 25 25 16 16 26 26 4 4 4 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 14 14 14 14 20 20 20 20 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 12 15 12 15 4 21 4 21 11 13 11 13 2 8 2 8 14 22 14 22 3 9 3 9 15 23 15 23 11 17 11 17 2 6 2 6 18 24 18 24 3 7 3 7 19 25 19 25 5 15 5 15 1 14 1 14 1 13 1 13 19 26 19 26 18 27 18 27 17 27 17 27 29 30 31 29 30 31 -0.006 -179.9829 -179.9874 0.0356 0.1869 -179.9967 -179.832 -0.0156 -0.045 179.9402 179.9865 -0.0283 -179.886 0.0488 0.0826 -179.9826 0.0379 179.9822 -179.9308 0.0134 -179.9077 0.0266 0.1071 -179.9586 0.0093 -179.9942 179.9946 -0.0089 0.017 -179.9727 -179.9914 0.0189 179.9003 -0.0345 -0.0913 179.9738 -0.019 179.9918 179.9727 -0.0165 179.922 -0.0123 -0.0882 179.9774 0.0048 179.9984 -179.985 0.0086 179.9942 -0.0285 0.054 -179.9687 -179.9938 0.0002 0.0096 -179.9964 -0.0201 179.9861 -179.9967 0.0094 -0.0047 -179.9865 179.9848 0.003 -0.0286 179.9912 179.9777 -0.0026 0.0285 -179.9912 -179.9898 -0.0095 118.1011 -1.6793 -121.4189 -61.7294 178.4902 58.7506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9649 LenP2D= 31208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.37D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00659 0.01068 0.01068 0.01068 0.01077 0.01564 0.01636 0.01699 0.01707 0.01715 0.01768 0.01804 0.01886 0.01919 0.02018 0.02115 0.02118 0.02119 0.02120 0.02120 0.02121 0.02157 0.02159 0.02160 0.02165 0.02167 0.07154 0.07442 0.13000 0.15456 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16064 0.16130 0.18237 0.22000 0.22496 0.22945 0.23441 0.24324 0.24502 0.24741 0.25000 0.25000 0.25000 0.25000 0.25000 0.25026 0.25476 0.27843 0.31888 0.33288 0.33857 0.34392 0.34396 0.34474 0.34896 0.35063 0.35170 0.35205 0.35243 0.35257 0.35829 0.36227 0.39734 0.40448 0.41902 0.41990 0.42587 0.44673 0.44735 0.45263 0.45452 0.45859 0.46052 0.46068 0.46181 0.46575 0.48591 0.58918 0.84094 0.92641 0.93199 RFO step: Lambda=-3.88378046D-06. 1 2 3 0.00122968 0.00000121 0.00000000 0.00000061 0.00000013 0.00000013 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 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 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 3.46053 2.40133 2.40676 2.38217 2.66000 2.66332 1.93857 2.69405 2.83353 2.66703 2.81712 2.67620 2.69634 2.82824 2.67725 2.82553 2.67674 2.68303 2.06417 2.63453 2.06728 2.70476 2.66321 2.06861 2.66338 2.06857 2.68019 2.06948 2.06964 2.88380 2.08958 2.07705 2.08936 2.24297 2.00525 2.03496 2.10635 2.10688 2.06995 2.13036 2.07972 2.07310 2.11939 2.08788 2.07592 2.11564 2.08941 2.07813 2.11633 2.11759 2.04926 2.11715 2.12067 2.04537 2.10545 2.09020 2.08753 2.08592 2.07223 2.12504 2.16210 2.07239 2.04870 2.07020 2.07329 2.13969 2.09982 2.06046 2.12291 2.09909 2.06062 2.12347 2.09502 2.09420 2.09397 2.09515 2.09406 2.09398 2.15245 2.15321 1.97753 1.93939 1.89509 1.94328 1.89877 1.88606 1.90048 0.00009 -3.14150 3.14110 -0.00050 -0.00180 3.13810 3.14038 -0.00290 -0.00003 3.14156 -3.14153 0.00006 3.14142 0.00003 -0.00026 3.14153 -0.00006 3.14129 -3.14157 -0.00022 3.14134 0.00008 -0.00025 -3.14151 -0.00003 3.14159 3.14156 -0.00001 0.00015 -3.14150 -3.14150 0.00004 -3.14148 -0.00009 0.00016 3.14156 -0.00002 -3.14157 3.14152 -0.00003 -3.14140 -0.00014 0.00025 3.14151 -0.00002 3.14158 3.14152 -0.00006 -3.14157 0.00003 0.00027 -3.14132 3.14156 0.00000 -0.00006 3.14157 0.00004 -3.14159 -3.14156 0.00000 -0.00001 -3.14158 3.14154 -0.00004 -0.00001 -3.14158 3.14157 0.00000 0.00003 -3.14159 -3.14158 -0.00001 2.05774 -0.02990 -2.12203 -1.08216 3.11338 1.02125 0.00039 -0.00072 -0.00048 -0.00040 -0.00031 -0.00023 0.00000 -0.00016 -0.00004 0.00001 -0.00012 0.00014 -0.00012 -0.00012 0.00003 -0.00013 0.00002 -0.00007 -0.00003 -0.00013 -0.00008 -0.00046 -0.00013 -0.00006 -0.00012 -0.00007 0.00002 -0.00003 -0.00003 -0.00014 -0.00001 -0.00007 -0.00002 -0.00022 0.00007 0.00016 -0.00008 0.00004 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00003 0.00002 -0.00008 0.00002 0.00006 -0.00007 -0.00005 0.00011 -0.00007 -0.00007 0.00014 -0.00007 -0.00014 0.00020 -0.00024 0.00009 0.00014 -0.00027 0.00030 -0.00003 -0.00013 -0.00016 0.00029 -0.00006 0.00016 -0.00011 -0.00005 0.00015 -0.00010 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00003 0.00003 0.00005 0.00004 -0.00004 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00045 -0.00063 -0.00050 -0.00037 -0.00046 -0.00041 -0.00010 -0.00055 -0.00040 -0.00014 -0.00048 0.00029 -0.00037 -0.00048 -0.00003 -0.00058 -0.00005 -0.00009 -0.00028 -0.00033 -0.00026 -0.00052 -0.00045 -0.00014 -0.00045 -0.00014 -0.00018 -0.00021 -0.00021 -0.00046 -0.00028 -0.00030 -0.00028 -0.00080 0.00031 0.00048 -0.00029 -0.00001 0.00030 -0.00031 0.00010 0.00021 -0.00028 0.00006 0.00022 -0.00035 0.00009 0.00026 -0.00041 -0.00016 0.00056 -0.00033 -0.00033 0.00066 0.00010 -0.00072 0.00062 -0.00040 0.00008 0.00031 -0.00101 0.00129 -0.00028 -0.00049 0.00000 0.00049 -0.00020 0.00068 -0.00049 -0.00020 0.00066 -0.00046 0.00013 -0.00004 -0.00009 0.00012 -0.00003 -0.00009 -0.00009 -0.00030 0.00039 -0.00007 0.00065 0.00000 -0.00020 -0.00014 -0.00025 -0.00001 0.00006 0.00004 0.00010 0.00015 0.00030 0.00010 0.00025 -0.00008 -0.00011 0.00001 -0.00002 0.00001 0.00006 -0.00009 -0.00003 0.00003 -0.00010 0.00012 -0.00001 -0.00003 0.00010 0.00000 0.00013 0.00001 0.00001 -0.00002 -0.00002 0.00008 0.00006 0.00004 0.00003 0.00000 -0.00006 0.00004 -0.00002 -0.00003 0.00000 -0.00007 -0.00003 0.00003 -0.00009 0.00005 -0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00016 0.00010 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00000 0.00004 -0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00005 -0.00002 -0.00014 -0.00025 -0.00018 -0.00030 -0.00040 0.00168 -0.00028 -0.00005 -0.00009 -0.00038 -0.00014 0.00010 0.00014 0.00026 0.00019 -0.00004 0.00024 0.00004 -0.00002 0.00015 0.00001 0.00014 0.00000 0.00013 -0.00019 -0.00003 -0.00083 0.00005 -0.00007 0.00005 -0.00008 0.00025 0.00011 0.00011 -0.00027 0.00023 0.00003 0.00021 0.00007 -0.00038 0.00031 -0.00020 0.00038 -0.00018 0.00005 0.00004 -0.00009 0.00003 0.00009 -0.00012 -0.00009 0.00002 0.00006 0.00002 -0.00011 0.00009 -0.00005 -0.00007 0.00011 -0.00043 -0.00033 0.00076 -0.00100 0.00027 0.00073 0.00044 -0.00015 -0.00028 -0.00013 -0.00116 0.00129 -0.00010 0.00040 -0.00029 -0.00007 0.00031 -0.00024 0.00003 0.00018 -0.00021 0.00004 0.00018 -0.00022 0.00015 0.00013 -0.00028 0.00033 -0.00022 0.00034 -0.00009 -0.00036 -0.00002 0.00005 -0.00010 -0.00010 -0.00026 0.00076 -0.00139 0.00092 -0.00124 0.00049 0.00037 0.00017 0.00005 0.00045 -0.00025 0.00077 0.00007 -0.00009 0.00025 -0.00041 -0.00006 0.00097 -0.00069 0.00109 -0.00057 0.00000 0.00005 -0.00012 -0.00007 -0.00048 -0.00031 -0.00028 -0.00010 -0.00046 0.00024 -0.00066 0.00004 0.00009 -0.00005 0.00028 0.00015 -0.00098 0.00068 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0.00011 0.00026 0.00043 0.00034 -0.00029 -0.00050 -0.00026 0.00005 -0.00004 -0.00006 -0.00015 0.00091 -0.00110 0.00102 -0.00099 0.00040 0.00025 0.00018 0.00002 0.00046 -0.00019 0.00068 0.00004 -0.00006 0.00015 -0.00028 -0.00007 0.00094 -0.00059 0.00109 -0.00044 0.00001 0.00006 -0.00014 -0.00009 -0.00040 -0.00024 -0.00024 -0.00008 -0.00046 0.00019 -0.00062 0.00002 0.00006 -0.00004 0.00022 0.00011 -0.00095 0.00058 -0.00111 0.00042 0.00005 -0.00001 0.00020 0.00015 -0.00003 0.00006 -0.00024 -0.00015 0.00008 -0.00001 0.00003 -0.00006 -0.00002 0.00007 -0.00011 -0.00002 -0.00001 -0.00004 0.00010 0.00007 0.00000 -0.00004 0.00006 0.00002 -0.00003 0.00002 0.00001 0.00005 -0.00248 -0.00255 -0.00271 -0.00047 -0.00054 -0.00070 3.46266 2.40042 2.40621 2.38171 2.65917 2.66276 1.93857 2.69364 2.83340 2.66708 2.81660 2.67673 2.69602 2.82774 2.67738 2.82497 2.67683 2.68294 2.06402 2.63401 2.06698 2.70341 2.66281 2.06840 2.66299 2.06835 2.68025 2.06938 2.06954 2.88307 2.08954 2.07677 2.08930 2.24224 2.00518 2.03576 2.10587 2.10725 2.07006 2.13011 2.07986 2.07322 2.11913 2.08803 2.07602 2.11520 2.08953 2.07845 2.11595 2.11732 2.04992 2.11677 2.12027 2.04615 2.10512 2.08915 2.08891 2.08453 2.07258 2.12608 2.16153 2.07352 2.04814 2.06958 2.07214 2.14147 2.09951 2.06154 2.12213 2.09882 2.06160 2.12277 2.09517 2.09434 2.09367 2.09530 2.09421 2.09367 2.15251 2.15304 1.97763 1.93964 1.89552 1.94362 1.89848 1.88556 1.90021 0.00014 -3.14155 3.14104 -0.00065 -0.00089 3.13701 3.14140 -0.00389 0.00038 -3.14137 -3.14135 0.00009 -3.14131 -0.00016 0.00042 3.14157 -0.00012 3.14144 3.14134 -0.00029 -3.14091 -0.00051 0.00084 3.14124 -0.00002 -3.14154 3.14142 -0.00010 -0.00025 3.14144 3.14145 -0.00004 3.14125 0.00010 -0.00046 3.14158 0.00003 3.14157 -3.14145 0.00008 3.14084 0.00044 -0.00086 -3.14125 0.00003 3.14157 -3.14146 0.00008 3.14158 0.00009 0.00003 -3.14147 -3.14155 -0.00001 -0.00003 3.14151 0.00002 -3.14152 3.14152 -0.00002 -0.00001 3.14156 -3.14155 0.00003 -0.00001 3.14157 -3.14155 0.00002 0.00000 -3.14158 -3.14158 0.00003 2.05527 -0.03246 -2.12474 -1.08263 3.11283 1.02054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000716 0.000118 0.005073 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.755268e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 12 12 13 13 14 16 16 17 17 18 18 19 20 21 21 21 15 10 11 20 14 20 28 7 10 12 11 13 9 10 16 11 17 14 22 15 23 15 18 24 19 25 19 26 27 21 29 30 31 1.8312 1.2707 1.2736 1.2606 1.4076 1.4094 1.0258 1.4256 1.4994 1.4113 1.4908 1.4162 1.4268 1.4966 1.4167 1.4952 1.4165 1.4198 1.0923 1.3941 1.094 1.4313 1.4093 1.0947 1.4094 1.0946 1.4183 1.0951 1.0952 1.526 1.1058 1.0991 1.1056 -DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 14 20 7 7 10 6 6 11 9 9 10 8 8 11 2 2 6 3 3 7 6 6 14 7 7 15 5 5 12 1 1 13 8 8 18 9 9 19 16 16 19 17 17 18 4 4 5 20 20 20 29 29 30 5 5 5 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 28 28 10 12 12 11 13 13 10 16 16 11 17 17 6 8 8 7 9 9 14 22 22 15 23 23 12 15 15 13 14 14 18 24 24 19 25 25 19 26 26 18 27 27 5 21 21 29 30 31 30 31 31 128.5127 114.8925 116.5949 120.685 120.7155 118.5995 122.0609 119.1593 118.7798 121.4319 119.627 118.9412 121.217 119.7146 119.0683 121.257 121.329 117.414 121.3035 121.5053 117.1912 120.6337 119.7595 119.6068 119.5144 118.7299 121.7557 123.879 118.739 117.382 118.6139 118.791 122.5951 120.3106 118.0556 121.6338 120.2691 118.0648 121.666 120.0357 119.9887 119.9757 120.043 119.9807 119.9763 123.3264 123.3697 113.3039 111.1186 108.5808 111.342 108.7914 108.0635 108.8893 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 28 28 14 14 28 28 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 6 6 22 22 7 7 23 23 5 5 12 12 8 8 24 24 9 9 25 25 16 16 26 26 4 4 4 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 14 14 14 14 20 20 20 20 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 12 15 12 15 4 21 4 21 11 13 11 13 2 8 2 8 14 22 14 22 3 9 3 9 15 23 15 23 11 17 11 17 2 6 2 6 18 24 18 24 3 7 3 7 19 25 19 25 5 15 5 15 1 14 1 14 1 13 1 13 19 26 19 26 18 27 18 27 17 27 17 27 29 30 31 29 30 0.0053 -179.995 179.9718 -0.0284 -0.1033 179.8 179.9307 -0.166 -0.0015 -180.0016 -179.9963 0.0036 -180.0098 0.0015 -0.0149 179.9964 -0.0036 179.9826 180.0015 -0.0123 -180.0146 0.0046 -0.0145 180.0046 -0.0018 -180.0004 179.9981 -0.0005 0.0084 180.0052 180.0053 0.0022 180.0064 -0.005 0.0094 179.9981 -0.0014 180.0011 -180.0044 -0.0019 180.0112 -0.008 0.0144 -180.0048 -0.0011 179.9995 -180.0042 -0.0036 180.0015 0.0017 0.0153 -179.9844 -180.0021 0.0 -0.0036 179.9985 0.0024 -179.9997 180.0022 0.0 -0.0004 180.0005 -180.003 -0.0021 -0.0007 180.0007 -180.0014 0.0001 0.0015 -179.9999 -179.9994 -0.0008 117.9001 -1.7133 -121.5836 -62.0032 178.3834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.6290999999998 AuxInfo=1/0/N:21,19,18,17,16,13,12,20,9,8,7,6,15,14,11,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:31ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s7;s5s12;s1s13s14;s8;s9;s16;s17s18;s4s5;s20;s12;s13;s16;s17;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.705069 0.000000 5.278505 5.344563 0.000000 5.363121 4.286813 7.589776 0.000000 3.037545 5.044386 6.378123 2.356907 0.000000 4.521654 2.349406 3.603169 4.148920 3.686371 0.000000 3.997380 3.603207 2.349331 5.240569 4.191697 1.396453 0.000000 6.838045 2.348551 3.602564 6.199947 6.202800 2.546076 2.903835 0.000000 6.503297 3.602696 2.348474 6.977800 6.515831 2.903948 2.546076 1.396453 0.000000 5.998752 1.224834 4.119730 4.723707 4.886981 1.477099 2.494869 1.477238 2.495018 0.000000 5.169742 4.119794 1.224769 6.600210 5.668839 2.494946 1.477142 2.494896 1.477169 2.894961 0.000000 4.020143 2.795563 4.768836 2.827837 2.400544 1.400120 2.420875 3.823962 4.303871 2.487083 3.777758 0.000000 2.688678 4.768893 2.795341 5.338346 3.704776 2.420863 1.400073 4.303709 3.823855 3.777666 2.487010 2.793029 0.000000 2.728215 4.189606 4.999836 3.010985 1.398212 2.420646 2.793788 4.966722 5.158912 3.769166 4.270888 1.395279 2.416333 0.000000 1.728317 4.999899 4.189344 4.392452 2.434654 2.793715 2.420537 5.158755 4.966613 4.270773 3.769064 2.416257 1.395237 1.393375 0.000000 8.219495 2.794075 4.768021 7.032513 7.373668 3.823945 4.303780 1.400144 2.420889 2.487204 3.777754 4.973241 5.703752 6.219801 6.525029 0.000000 7.656758 4.768017 2.794043 8.363956 7.895058 4.303774 3.823862 2.420804 1.400024 3.777758 2.487083 5.703795 4.973048 6.525069 6.219589 2.792977 0.000000 9.153705 4.187994 4.998672 8.405283 8.611447 4.966613 5.158755 2.420537 2.793715 3.769164 4.270844 6.219688 6.524946 7.387258 7.517396 1.395140 2.416283 0.000000 8.906950 4.998687 4.188031 8.993158 8.839093 5.158813 4.966599 2.793716 2.420523 4.270914 3.769121 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3.438228 2.677981 4.703473 5.096441 6.335823 6.468119 6.957671 1.094661 3.923682 2.191510 3.452413 7.760736 9.267591 4.971657 7.052260 0.000000 7.803000 5.825519 2.496591 9.217704 8.423103 4.954669 4.158142 3.438830 2.159532 4.707249 2.679692 6.347904 5.098809 7.015549 6.436892 3.923652 1.094640 3.452737 2.191912 9.374133 10.800694 7.071148 4.961107 5.017764 0.000000 10.361361 4.912735 6.171197 9.371997 9.674859 5.984440 6.263864 3.442927 3.928582 4.683289 5.423566 7.181683 7.657324 8.435719 8.599792 2.174462 3.440612 1.095121 2.182411 10.068267 11.592233 7.281331 8.087561 2.530875 4.360722 0.000000 9.959434 6.166596 4.919630 10.302972 10.025550 6.278417 5.973023 3.929444 3.442409 5.425799 4.683413 7.664950 7.180150 8.652246 8.394468 3.440547 2.174529 2.182488 1.095207 10.733974 12.238954 8.104426 7.268549 4.360424 2.531394 2.512665 0.000000 2.424902 6.147892 6.773962 3.231558 1.025845 4.521001 4.759357 7.081208 7.229598 5.852340 6.217095 3.372019 3.940835 2.061391 2.548344 8.339590 8.587366 9.532462 9.642089 2.081627 2.519308 3.757822 4.641910 8.468381 8.896259 10.493702 10.669739 0.000000 4.823266 7.318399 9.110221 3.168843 2.765187 6.354537 6.938314 8.806055 9.229804 7.410877 8.417468 5.001666 6.336223 4.118450 4.986597 9.890579 10.628165 11.199104 11.532830 2.183455 1.105760 4.854897 7.102506 9.781022 11.067937 12.054632 12.599830 2.587426 0.000000 6.007909 7.044244 9.770190 2.569857 3.373480 6.589888 7.443560 8.876111 9.521546 7.399574 8.918118 5.178997 7.096941 4.658200 5.815129 9.803507 10.937793 11.177252 11.692906 2.146113 1.099125 4.704105 7.993527 9.525206 11.508443 11.938528 12.783696 3.589122 1.792702 0.000000 4.776275 7.334353 9.090841 3.190350 2.742922 6.351635 6.924813 8.809992 9.225371 7.417527 8.404582 5.000380 6.311506 4.101696 4.957729 9.900425 10.623220 11.206727 11.533712 2.186174 1.105643 4.865393 7.072343 9.796831 11.057887 12.065752 12.599900 2.544237 1.789783 1.793703 0.000000 0.5405921 0.1631567 0.1254310 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9575 LenP2D= 30843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.54D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1354.57351462010 -1353.62579138432 0.947723235783 -1354.41337069557 -0.787579311249 -1354.73570353174 -0.322332836179 -1354.91928626680 -0.183582735052 -1354.97378386046 -0.054497593661 -1354.98636988723 -0.012586026777 -1354.98984146886 -0.003471581623 -1354.99004110447 -0.000199635610 -1354.99007569877 -0.000034594297 -1354.99007944558 -0.000003746814 -1354.99008088553 -0.000001439954 -1354.98996695867 0.000113926865 -1354.98996686347 0.000000095204 -1354.98996709610 -0.000000232640 -1354.98996728522 -0.000000189118 -1354.98996731262 -0.000000027393 -1354.98996731371 -0.000000001099 -1354.98996731385 -0.000000000131 -1354.98996731384 0.000000000005 -1354.98996731382 0.000000000018 -1354.98996731 21 1.350937680358e+03 -6.496192353084e+03 2.132715540691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62507691e-01 -5.91730360e-01 -1.65924540e-03 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 17 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 0.032494008 -0.028563591 -0.000020903 0.018312589 0.065636170 -0.000059265 -0.018516928 -0.068786172 0.000032282 -0.033073082 0.035792993 0.000063947 -0.000685854 -0.007782522 -0.000102196 0.006462133 0.000820527 0.000021773 -0.007268927 -0.006664447 -0.000053554 0.003954994 0.006574112 0.000037860 0.000299353 -0.007457924 -0.000042263 -0.010815420 -0.037126694 -0.000006471 0.012910763 0.038781968 0.000074196 -0.024259232 0.005174140 -0.000075754 0.003984383 -0.006012667 0.000010694 0.016621057 0.027818693 0.000150067 -0.034753158 0.004090357 0.000005848 -0.003901410 0.011203739 -0.000003964 -0.008981049 -0.007814895 -0.000013432 -0.003911343 0.011877949 -0.000029729 -0.009167659 -0.008230135 0.000038658 0.032039792 -0.024878622 0.000027641 0.005370778 -0.000314007 -0.000421344 0.007885648 0.007085398 0.000032162 -0.004094178 -0.003309881 -0.000000275 0.006865487 0.003411879 0.000001051 0.004215153 -0.006398953 -0.000002190 -0.004080072 0.004620593 0.000004601 -0.005893101 -0.001933473 -0.000004151 0.005919093 -0.002437842 -0.000041436 0.005932064 -0.003945883 0.004954464 0.000118535 0.003116622 0.000087822 0.006015577 -0.004347434 -0.004666138 0.068786172 0.015791038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1355.01288828207 -1355.01295126339 -0.000062981320 -1355.01291093883 0.000040324553 -1355.01295766916 -0.000046730324 -1355.01293082952 0.000026839640 -1355.01293069299 0.000000136531 -1355.01293092562 -0.000000232635 -1355.01293109477 -0.000000169148 -1355.01293117359 -0.000000078818 -1355.01293117564 -0.000000002051 -1355.01293117589 -0.000000000247 -1355.01293117601 -0.000000000127 -1355.01293117599 0.000000000020 -1355.01293118 13 1.349455351030e+03 -6.438904498463e+03 2.104941048851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.737925 -18.768277 -18.767908 -18.763197 -14.068679 -10.032989 -10.005050 -10.004958 -9.998356 -9.998071 -9.947363 -9.946012 -9.943953 -9.942140 -9.941755 -9.934141 -9.933786 -9.932664 -9.929581 -9.929386 -9.921457 -9.216849 -7.042339 -7.028993 -7.028696 -0.977976 -0.962332 -0.960287 -0.897274 -0.831085 -0.810281 -0.794730 -0.741237 -0.721202 -0.707286 -0.703522 -0.684443 -0.631046 -0.621044 -0.587982 -0.579994 -0.550209 -0.538348 -0.521868 -0.499921 -0.482989 -0.452876 -0.442357 -0.440793 -0.435798 -0.430500 -0.410708 -0.408291 -0.403324 -0.400072 -0.395454 -0.384248 -0.381969 -0.379162 -0.372142 -0.366546 -0.363675 -0.348450 -0.345563 -0.336494 -0.335757 -0.320656 -0.310402 -0.305536 -0.293679 -0.255109 -0.253144 -0.248629 -0.227756 -0.227463 -0.225480 -0.217285 -0.144800 -0.103293 -0.074803 -0.060903 -0.047936 -0.040567 -0.003773 0.003918 0.043891 0.077220 0.085930 0.090982 0.106403 0.115261 0.118074 0.126047 0.130398 0.136745 0.139924 0.149356 0.155240 0.163563 0.165046 0.176575 0.179163 0.189899 0.198057 0.198852 0.212528 0.229501 0.232079 0.236967 0.237632 0.246758 0.255065 0.255250 0.258110 0.269457 0.270577 0.278846 0.283852 0.291049 0.300608 0.301392 0.302539 0.311945 0.319311 0.332214 0.334234 0.341322 0.344451 0.347713 0.349766 0.356027 0.356934 0.365051 0.367612 0.376057 0.380986 0.381917 0.393127 0.400974 0.411349 0.419612 0.430607 0.451123 0.457959 0.463847 0.467634 0.481745 0.486714 0.491049 0.495489 0.505349 0.507217 0.519768 0.539285 0.555048 0.563845 0.566594 0.579881 0.590221 0.596849 0.602799 0.615172 0.637604 0.650229 0.669523 0.675297 0.677184 0.697118 0.720202 0.735717 0.747824 0.764936 0.767648 0.785996 0.813107 0.824217 0.825666 0.833518 0.854960 0.880516 0.888595 0.896573 0.918971 0.931449 0.942409 0.960171 0.973049 0.992935 1.003839 1.025472 1.035350 1.042723 1.050112 1.071357 1.074088 1.118449 1.133039 1.139985 1.168312 1.180510 1.183196 1.202099 1.222502 1.242037 1.256280 1.292013 1.352187 1.393301 1.439740 1.464988 1.636235 1.658944 1.718105 5.845218 5.882356 5.903273 8.830982 22.215417 22.385313 22.418154 22.472522 22.555644 22.556565 22.577196 22.593651 22.606896 22.641594 22.690371 22.705809 22.707878 22.721258 22.768127 22.780828 31.469187 41.518830 41.524797 41.555238 217.738139 137.016839 29.116942 29.117115 29.117152 22.044402 15.958726 15.953789 15.954441 15.955801 15.954693 15.951651 15.951612 15.952839 15.952035 15.952087 15.955386 15.955678 15.952246 15.953688 15.953968 15.954770 21.398296 20.479677 20.496902 20.498013 2.462282 2.585324 2.616964 2.076767 2.063695 1.693241 2.061277 1.734351 1.681424 1.718176 1.805455 1.640035 1.778220 1.664303 1.642038 1.551357 1.562249 1.520188 1.625304 1.446470 1.595075 1.584306 1.678127 1.575748 1.555849 1.109924 1.313921 1.064948 1.520669 1.378023 1.583956 1.157549 2.074838 1.712168 1.989869 1.979259 1.531174 1.337139 1.631643 1.374445 1.611456 1.666797 1.937066 2.388843 1.702057 1.532174 1.323863 1.467231 2.400381 1.716490 2.364708 2.390114 1.903000 1.602569 1.730014 1.522846 2.735964 1.897174 1.958742 1.883096 1.354219 1.862409 1.333210 1.413450 1.694259 1.223105 1.414701 1.436064 2.084610 1.467193 1.334098 1.295363 1.594024 1.239824 1.520721 1.638098 1.885962 1.513268 1.420507 1.509584 1.910887 1.218467 1.485823 1.277458 1.211220 1.960683 1.576274 1.318017 1.829823 1.830284 1.342611 2.139260 1.294044 1.645314 1.984476 1.796425 1.318994 1.625839 2.111315 1.778567 1.345562 2.031811 1.456856 1.930903 2.145693 1.506207 1.597286 1.922982 2.337657 2.053123 1.457335 2.059026 2.280866 1.911128 2.113217 1.559736 1.488733 2.598043 1.495847 2.463096 2.131726 1.539623 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0.46631 -0.78523 0.34339 -0.04785 -0.42016 -0.39380 1.91312 -0.22257 -0.60219 0.71857 -0.26096 -0.26564 0.14182 0.35969 0.15262 -0.06112 0.28560 0.05708 0.42525 -0.04264 -0.04853 0.09649 -0.17745 -0.32491 -0.08369 0.02070 0.00054 -0.13239 -0.04048 -0.00794 -0.00850 -0.00392 -0.05696 -0.03242 -0.09652 -0.02845 -0.01733 -0.01145 0.00001 -0.01984 -0.12679 0.00487 -0.00709 -0.00429 0.00888 -0.00695 -0.00306 -0.00128 0.00832 0.00342 -0.00731 0.00283 -0.00217 -0.01153 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 0.74384 1.22401 0.97492 1.00969 1.08940 0.93389 1.79258 1.79212 1.80264 0.22794 0.22807 0.22776 0.79517 0.78838 0.91717 0.75875 0.75776 0.97574 1.13256 0.85912 0.97843 0.86933 1.33493 1.07145 0.95036 0.41520 0.22039 0.34631 1.13255 0.85914 0.97671 0.86877 1.33051 1.06767 0.96105 0.42078 0.22587 0.35335 1.13253 0.85917 0.97627 0.86375 1.26542 1.10815 1.00069 0.37839 0.27081 0.37571 1.15914 0.83111 0.82413 0.74732 0.96955 0.99634 1.15668 0.13556 0.14271 0.48004 1.17434 0.81365 0.74945 0.51400 0.92374 0.91321 0.77171 -0.10387 -0.29430 0.23004 1.17432 0.81371 0.74960 0.49466 0.90817 0.91812 0.79091 -0.06550 -0.30687 0.23057 1.17435 0.81371 0.75155 0.49457 0.91083 0.92250 0.77430 -0.06188 -0.27059 0.22741 1.17435 0.81371 0.75190 0.49405 0.92307 0.91059 0.77392 -0.06101 -0.28464 0.22736 1.17456 0.81360 0.78443 0.39711 0.93428 0.86745 0.68542 0.28078 0.10140 0.18693 1.17455 0.81362 0.78427 0.38808 0.93295 0.86873 0.68862 0.28096 0.08964 0.18937 1.17432 0.81386 0.74987 0.61184 0.90289 0.98047 0.74354 0.11112 0.21234 0.20260 1.17435 0.81392 0.75276 0.55235 0.90152 0.97663 0.74679 0.08932 0.20033 0.19594 1.17436 0.81396 0.76357 0.28895 0.84696 0.92508 0.80586 -0.08243 -0.41469 0.19099 1.17444 0.81382 0.73241 0.79921 0.86163 0.82611 0.85563 0.16104 -0.04031 0.26821 1.17439 0.81396 0.75603 0.56559 0.91926 0.96359 0.72549 0.04226 0.19933 0.21144 1.17439 0.81396 0.75596 0.56393 0.91400 0.96808 0.72665 0.05452 0.18668 0.21263 1.17443 0.81411 0.75769 0.54115 0.93500 0.92905 0.73451 0.07028 0.03378 0.23682 1.17443 0.81411 0.75779 0.54142 0.94842 0.91566 0.73418 0.14568 -0.04313 0.23684 1.17459 0.81415 0.79653 0.24765 0.91468 0.82531 0.72275 0.04646 0.07522 0.15951 1.17418 0.81430 0.72476 0.72862 0.85719 0.95733 0.92870 0.14134 0.26672 0.20148 0.49649 0.13989 0.50389 0.18578 0.50945 0.19819 0.50961 0.19927 0.51465 0.24335 0.51466 0.24371 0.48774 0.19057 0.50383 0.25184 0.50426 0.22314 0.50421 0.25382 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 Cl 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 -0.039830 -0.178083 -0.196388 -0.230899 -0.442578 0.308034 0.292307 0.263250 0.276704 -0.225950 -0.210805 -0.502855 -0.403904 0.687396 -0.452197 -0.371352 -0.370809 -0.226817 -0.225387 0.223135 -0.794627 0.363618 0.310335 0.292359 0.291119 0.242003 0.241631 0.321692 0.244329 0.272599 0.241970 0.00000 5.07533275e-01 -5.29664283e-01 4.74910349e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2900 -1.3463 0.0121 1.8646 -81.4505 -145.9048 -128.8567 -13.3181 0.0488 0.0232 37.2868 -27.1674 -10.1194 -13.3181 0.0488 0.0232 -37.7381 44.0340 0.3545 -52.9829 35.8515 0.3845 -17.5890 17.4333 0.0702 0.0955 -6242.4408 -2517.6127 -140.0147 103.6196 2.0144 13.4333 -0.2704 1.5867 -0.0423 -1764.8051 -1427.0137 -423.4360 0.4204 -0.0025 71.8678 0 -1355.0129312 8.834E-9 2.128E-4 27.7218194,-20.1983274,-7.523492,-9.9016758,0.0362999,0.0172272 C01 [X(C16H10Cl1N1O3)] 0.5075333 -0.5296643 0.0047491 @ 0.000279181 -0.000271915 -0.000001269 -0.000163147 -0.000695225 -0.000009004 0.000110654 0.000464398 0.000016667 0.000194136 -0.000352106 0.000033900 -0.000078489 0.000213311 -0.000000687 0.000014134 -0.000032773 -0.000014055 -0.000091111 0.000197380 0.000017455 0.000035893 -0.000082885 -0.000010233 0.000024403 0.000003487 0.000016802 0.000025614 0.000484959 0.000030133 -0.000037550 -0.000144871 -0.000047750 0.000363112 0.000049460 -0.000009453 0.000240205 -0.000514217 -0.000000069 0.000297689 -0.000650346 0.000010677 -0.000649313 0.001045917 0.000001406 0.000059436 0.000062209 -0.000003803 0.000019285 -0.000050440 0.000001015 0.000123522 0.000108922 0.000000274 0.000056919 -0.000140232 0.000000663 -0.000261508 0.000167443 -0.000054751 -0.000213221 0.000089474 0.000006888 -0.000163667 0.000010852 0.000004538 -0.000007601 0.000080523 0.000000147 -0.000137968 -0.000018744 0.000000846 -0.000103933 0.000094992 0.000000406 0.000003453 -0.000028816 0.000000154 0.000017998 0.000040189 -0.000000832 -0.000037051 -0.000032557 0.000001631 0.000030979 0.000002590 -0.000020739 0.000015189 -0.000091914 -0.000005416 0.000032758 -0.000009064 0.000034459 289.6290999999998 AuxInfo=1/0/N:21,19,18,17,16,13,12,20,9,8,7,6,15,14,11,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:31ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s7;s5s12;s1s13s14;s8;s9;s16;s17s18;s4s5;s20;s12;s13;s16;s17;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000066530 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H10ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6290999999998 0 1 AuxInfo=1/0/N:21,19,18,17,16,13,12,20,9,8,7,6,15,14,11,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:31ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s7;s5s12;s1s13s14;s8;s9;s16;s17s18;s4s5;s20;s12;s13;s16;s17;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11496.inp" -scrdir="/scratch/" chk=000066530-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 000066530 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 35 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 34.9688527 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001057 0.000220 0.075040 0.014973 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.000513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1629.4951925511 238 556 238 77 77 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 31 31 31 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 0 289.6290999999998 AuxInfo=1/0/N:21,19,18,17,16,13,12,20,9,8,7,6,15,14,11,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:31ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s7;s5s12;s1s13s14;s8;s9;s16;s17s18;s4s5;s20;s12;s13;s16;s17;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.864127 0.000000 5.390365 5.526580 0.000000 5.344816 4.474453 7.760589 0.000000 3.012942 5.188144 6.482362 2.351084 0.000000 4.629015 2.416693 3.706357 4.265600 3.771749 0.000000 4.108434 3.698320 2.411919 5.352661 4.268990 1.425628 0.000000 6.957639 2.415037 3.705362 6.376272 6.308957 2.560220 2.917845 0.000000 6.616500 3.704293 2.418261 7.145943 6.613102 2.933286 2.548549 1.426844 0.000000 6.128352 1.270730 4.255850 4.884485 4.998275 1.499441 2.542144 1.496642 2.550109 0.000000 5.276719 4.252986 1.273602 6.751295 5.758806 2.551672 1.490754 2.546163 1.495205 2.982257 0.000000 4.124338 2.838496 4.877118 2.908788 2.495059 1.411332 2.465699 3.846581 4.344463 2.503233 3.842528 0.000000 2.782496 4.866311 2.838425 5.393530 3.738555 2.450594 1.416183 4.333994 3.842766 3.831573 2.502151 2.836618 0.000000 2.815438 4.258135 5.118421 2.978837 1.407613 2.459625 2.862966 5.019820 5.225425 3.818271 4.353481 1.419798 2.478321 0.000000 1.831231 5.064926 4.231766 4.393295 2.442830 2.797794 2.427854 5.171133 4.976395 4.297121 3.782319 2.435919 1.394132 1.431297 0.000000 8.356451 2.847125 4.875474 7.245603 7.505549 3.855016 4.334553 1.416742 2.457981 2.509825 3.837153 5.010963 5.750718 6.287684 6.555458 0.000000 7.786690 4.873250 2.853018 8.551216 8.006985 4.349720 3.844532 2.458840 1.416470 3.840710 2.509982 5.760929 5.009777 6.610639 6.248537 2.829328 0.000000 9.301655 4.256001 5.098984 8.628619 8.750832 5.011477 5.196225 2.451258 2.833463 3.810248 4.328484 6.272281 6.580094 7.471072 7.558443 1.409311 2.449392 0.000000 9.050400 5.094560 4.261923 9.208226 8.970839 5.210493 4.999131 2.834240 2.450590 4.330640 3.809564 6.587169 6.269019 7.609512 7.426961 2.449223 1.409401 1.418296 0.000000 4.380940 5.280461 7.631918 1.260592 1.409366 4.485731 5.297550 6.866726 7.417756 5.427494 6.773103 3.077598 5.005780 2.537383 3.794766 7.901935 8.833633 9.236907 9.650717 0.000000 4.925284 6.781170 8.931031 2.456447 2.452922 5.971490 6.672706 8.386945 8.893930 6.953019 8.161912 4.574115 6.186894 3.822891 4.857825 9.427195 10.306568 10.762730 11.159521 1.526042 0.000000 4.992152 2.507223 5.838546 2.200865 2.752830 2.171496 3.452136 4.181217 4.967671 2.696532 4.720704 1.092312 3.928902 2.177468 3.432744 5.122821 6.364170 6.480328 7.010157 2.795119 4.313937 0.000000 2.926345 5.824002 2.490950 6.434999 4.620735 3.436657 2.166035 4.948784 4.165620 4.705225 2.682327 3.930479 1.093959 3.474965 2.178460 6.345678 5.109325 6.993440 6.465947 5.955086 7.029679 5.022721 0.000000 8.786723 2.489504 5.827180 6.956698 7.560487 4.165830 4.939830 2.159689 3.438228 2.677981 4.703474 5.096441 6.335823 6.468119 6.957671 1.094661 3.923682 2.191510 3.452413 7.760737 9.267591 4.971657 7.052261 0.000000 7.803000 5.825519 2.496591 9.217704 8.423103 4.954669 4.158141 3.438830 2.159531 4.707249 2.679692 6.347904 5.098809 7.015549 6.436891 3.923651 1.094640 3.452736 2.191911 9.374133 10.800694 7.071148 4.961107 5.017764 0.000000 10.361361 4.912736 6.171198 9.371997 9.674859 5.984441 6.263864 3.442928 3.928582 4.683290 5.423566 7.181683 7.657324 8.435719 8.599792 2.174462 3.440611 1.095122 2.182412 10.068268 11.592233 7.281332 8.087561 2.530875 4.360722 0.000000 9.959434 6.166596 4.919630 10.302973 10.025550 6.278418 5.973024 3.929445 3.442409 5.425800 4.683413 7.664951 7.180151 8.652246 8.394468 3.440547 2.174530 2.182489 1.095208 10.733974 12.238955 8.104427 7.268550 4.360424 2.531394 2.512665 0.000000 2.424902 6.147892 6.773961 3.231558 1.025845 4.521000 4.759357 7.081208 7.229598 5.852339 6.217095 3.372018 3.940835 2.061391 2.548344 8.339590 8.587366 9.532462 9.642088 2.081627 2.519308 3.757822 4.641910 8.468381 8.896259 10.493702 10.669740 0.000000 4.823266 7.318400 9.110221 3.168844 2.765187 6.354537 6.938315 8.806055 9.229805 7.410878 8.417468 5.001666 6.336223 4.118450 4.986598 9.890579 10.628166 11.199104 11.532830 2.183456 1.105761 4.854897 7.102506 9.781023 11.067937 12.054632 12.599831 2.587427 0.000000 6.007908 7.044244 9.770189 2.569857 3.373479 6.589888 7.443560 8.876110 9.521546 7.399573 8.918118 5.178996 7.096940 4.658199 5.815129 9.803507 10.937793 11.177251 11.692905 2.146113 1.099124 4.704105 7.993527 9.525206 11.508442 11.938528 12.783696 3.589121 1.792701 0.000000 4.776274 7.334353 9.090841 3.190350 2.742922 6.351634 6.924813 8.809992 9.225371 7.417527 8.404582 5.000380 6.311506 4.101696 4.957729 9.900426 10.623220 11.206726 11.533712 2.186174 1.105643 4.865393 7.072343 9.796831 11.057886 12.065752 12.599901 2.544237 1.789783 1.793703 0.000000 C16H10ClNO3 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 0 289.6290999999998 AuxInfo=1/0/N:21,19,18,17,16,13,12,20,9,8,7,6,15,14,11,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:31ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s7;s5s12;s1s13s14;s8;s9;s16;s17s18;s4s5;s20;s12;s13;s16;s17;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5405921 0.1631567 0.1254310 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= 11325 NPrTT= 58440 LenC2= 9575 LenP2D= 30843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.54D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1354.61042543183 -1353.57426225768 1.036163174147 -1354.36570332632 -0.791441068644 -1353.09952319917 1.266180127151 -1354.96243281280 -1.862909613622 -1354.97117521095 -0.008742398152 -1355.00900316036 -0.037827949416 -1355.01188455422 -0.002881393854 -1355.01264438258 -0.000759828359 -1355.01272076652 -0.000076383939 -1355.01276231113 -0.000041544611 -1355.01277204156 -0.000009730434 -1355.01277640824 -0.000004366680 -1355.01283991077 -0.000063502526 -1355.01283983781 0.000000072952 -1355.01283991504 -0.000000077221 -1355.01284010568 -0.000000190641 -1355.01284015344 -0.000000047760 -1355.01284015602 -0.000000002585 -1355.01284015624 -0.000000000220 -1355.01284015621 0.000000000032 -1355.01284015618 0.000000000028 -1355.01284016 22 1.349455916928e+03 -6.438905642862e+03 2.104941693227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294765. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.29D-14 1.04D-09 XBig12= 9.95D+02 1.96D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.29D-14 1.04D-09 XBig12= 3.44D+02 3.40D+00. 93 vectors produced by pass 2 Test12= 1.29D-14 1.04D-09 XBig12= 1.47D+00 1.21D-01. 93 vectors produced by pass 3 Test12= 1.29D-14 1.04D-09 XBig12= 1.43D-03 4.08D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.04D-09 XBig12= 4.84D-07 8.34D-05. 22 vectors produced by pass 5 Test12= 1.29D-14 1.04D-09 XBig12= 2.62D-11 5.47D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.04D-09 XBig12= 1.21D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 482 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.156 0.321 231.532 -0.054 0.013 77.880 636.845 31.126 627.760 -0.056 0.097 119.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2477.900S 2017-05-30T19:30:13.000+02:00 -100.73792 -18.76827 -18.76790 -18.76319 -14.06869 -10.03299 -10.00504 -10.00495 -9.99835 -9.99807 -9.94735 -9.94600 -9.94395 -9.94212 -9.94174 -9.93413 -9.93378 -9.93266 -9.92957 -9.92938 -9.92145 -9.21684 -7.04233 -7.02899 -7.02869 -0.97797 -0.96233 -0.96028 -0.89727 -0.83108 -0.81027 -0.79472 -0.74123 -0.72120 -0.70728 -0.70352 -0.68444 -0.63105 -0.62104 -0.58798 -0.57999 -0.55020 -0.53834 -0.52186 -0.49991 -0.48299 -0.45287 -0.44235 -0.44079 -0.43579 -0.43050 -0.41071 -0.40828 -0.40332 -0.40007 -0.39545 -0.38424 -0.38197 -0.37916 -0.37214 -0.36654 -0.36367 -0.34845 -0.34556 -0.33649 -0.33575 -0.32065 -0.31040 -0.30554 -0.29368 -0.25511 -0.25314 -0.24863 -0.22775 -0.22746 -0.22548 -0.21728 -0.14480 -0.10329 -0.07480 -0.06090 -0.04793 -0.04057 -0.00377 0.00392 0.04389 0.07722 0.08593 0.09102 0.10642 0.11527 0.11810 0.12606 0.13040 0.13674 0.13993 0.14935 0.15525 0.16356 0.16505 0.17656 0.17917 0.18997 0.19806 0.19887 0.21254 0.22953 0.23213 0.23700 0.23765 0.24678 0.25508 0.25528 0.25812 0.26945 0.27058 0.27884 0.28388 0.29105 0.30060 0.30139 0.30255 0.31194 0.31932 0.33226 0.33424 0.34134 0.34445 0.34772 0.34977 0.35608 0.35694 0.36512 0.36761 0.37606 0.38100 0.38197 0.39315 0.40108 0.41137 0.41964 0.43062 0.45113 0.45794 0.46386 0.46764 0.48173 0.48671 0.49107 0.49551 0.50536 0.50722 0.51978 0.53927 0.55505 0.56383 0.56661 0.57987 0.59024 0.59686 0.60280 0.61518 0.63760 0.65023 0.66952 0.67531 0.67720 0.69712 0.72019 0.73573 0.74782 0.76493 0.76765 0.78595 0.81310 0.82421 0.82566 0.83351 0.85496 0.88053 0.88859 0.89657 0.91898 0.93145 0.94241 0.96017 0.97309 0.99296 1.00386 1.02548 1.03535 1.04272 1.05012 1.07136 1.07411 1.11842 1.13304 1.13996 1.16832 1.18050 1.18321 1.20209 1.22250 1.24204 1.25628 1.29202 1.35219 1.39329 1.43973 1.46498 1.63624 1.65894 1.71811 5.84521 5.88238 5.90324 8.83099 22.21543 22.38532 22.41816 22.47253 22.55566 22.55657 22.57720 22.59365 22.60690 22.64160 22.69038 22.70582 22.70789 22.72127 22.76814 22.78084 31.46918 41.51884 41.52480 41.55524 217.73815 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 Cl 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 -0.039858 -0.178113 -0.196417 -0.230885 -0.442498 0.308096 0.292304 0.263176 0.276908 -0.225991 -0.210864 -0.502754 -0.403807 0.687046 -0.451971 -0.371277 -0.370868 -0.226787 -0.225404 0.223069 -0.794589 0.363563 0.310307 0.292333 0.291106 0.241988 0.241621 0.321692 0.244323 0.272589 0.241965 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O N C C C C C C C C C C C C C C C C -0.039858 -0.178113 -0.196417 -0.230885 -0.120807 0.308096 0.292304 0.263176 0.276908 -0.225991 -0.210864 -0.139190 -0.093500 0.687046 -0.451971 -0.078944 -0.079763 0.015201 0.016216 0.223069 -0.035712 0.00000 -5.35576107e-01 5.01171704e-01 4.88663456e-03 3.60155959e+02 3.20640111e-01 2.31531856e+02 -5.44146854e-02 1.31831581e-02 7.78795720e+01 -41.4138 -8.5959 -0.0017 0.0013 0.0015 4.3978 8.2231 36.7576 45.2156 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -41.4014 36.7454 45.2068 65.3491 95.8031 96.3255 123.8936 146.6240 161.7558 192.0909 223.8003 229.7482 257.5051 269.1414 297.0474 344.6411 370.8632 420.7540 425.5803 442.9090 444.5933 453.8014 457.6002 492.6032 568.0444 570.0049 595.3282 628.2957 648.4251 683.0329 687.7509 688.8154 709.5813 729.8058 746.9040 767.2883 809.6142 846.3696 866.9549 924.3552 933.1438 939.0075 949.7193 971.6411 986.9154 1000.0215 1013.8668 1016.9255 1034.9378 1035.4421 1082.9623 1120.1956 1154.3721 1173.4784 1216.0197 1218.3564 1228.1494 1254.8178 1283.0962 1312.8221 1372.9684 1379.7795 1396.4075 1419.5167 1440.0137 1443.5036 1465.3447 1467.1026 1469.0730 1500.1026 1538.9537 1546.2678 1563.1799 1592.2668 1599.2381 1617.3458 1645.6259 2990.2492 3075.5545 3137.4945 3139.0904 3151.5388 3161.8493 3166.6183 3171.8331 3181.4972 3477.5713 1.0503 6.4704 9.8866 5.0531 5.8066 7.2063 4.8566 6.4615 9.9689 6.0419 8.8072 5.1962 6.0787 7.1841 8.9056 6.3056 10.8451 5.5020 3.8420 6.8658 4.3921 3.5149 12.4172 7.4013 3.8424 5.1809 4.0604 6.8353 6.4514 6.7370 1.9599 7.4781 2.1562 2.4145 3.2368 6.0481 1.8014 6.2488 2.2500 1.4051 6.2106 6.2963 1.9109 2.2762 1.5429 1.4049 2.4294 1.3778 1.6784 1.9079 2.9426 3.0222 1.9534 1.1053 2.8973 2.2737 1.3567 2.5649 2.1409 5.0467 5.5083 1.2539 9.5262 6.0431 1.8704 1.8009 1.9203 1.0563 2.6693 3.4731 5.6907 10.0663 5.3845 7.5360 7.3955 7.5615 5.2835 1.0384 1.0982 1.0863 1.0982 1.0901 1.0947 1.0926 1.1005 1.0925 1.0764 0.0011 0.0051 0.0119 0.0127 0.0314 0.0394 0.0439 0.0818 0.1537 0.1314 0.2599 0.1616 0.2375 0.3066 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