Gaussian 09 GINC-KIMIK2031 CBGUSER 000170577 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 139.51600000000002 0 1 AuxInfo=1/0/N:9,7,8,6,5,4,1,3,2/rA:22ClOOCCCCCCHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31794.inp" -scrdir="/scratch/" chk=000170577.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 000170577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 8 4 6 5 7 5 10 11 12 13 8 14 15 9 16 17 18 19 20 21 22 1.782 1.4225 1.4208 1.4224 1.4208 1.5166 1.0955 1.0962 1.0956 1.0962 1.5175 1.096 1.0968 1.5139 1.0958 1.0957 1.0934 1.0939 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 2 5 5 10 3 3 3 4 4 12 2 2 2 8 8 14 3 3 3 9 9 16 1 1 1 6 6 18 7 7 7 20 20 21 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 5 10 11 10 11 11 4 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 111.492 111.4897 109.0386 109.8777 108.9055 109.9372 109.6788 109.3849 109.0414 109.8515 108.9336 109.9359 109.6769 109.3836 109.7245 109.2871 109.9578 109.2996 110.086 108.4612 109.0077 109.7948 109.7708 109.6299 109.6781 108.9482 110.8206 108.0572 106.7369 111.1049 110.8062 109.1735 110.9505 110.6161 110.6129 108.8298 108.8381 106.8794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 5 5 5 2 2 2 10 10 10 11 11 11 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 6 6 6 5 5 5 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 10 11 8 14 15 4 12 13 9 16 17 3 12 13 3 12 13 3 12 13 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 -179.9984 -59.445 60.3496 -177.3009 62.8675 -56.0796 179.0435 -60.419 59.3755 -179.9957 -59.8889 59.853 -60.8817 178.6327 58.325 178.6014 58.1158 -62.1919 58.2902 -62.1954 177.4968 60.9261 -178.9257 -57.3741 -179.25 -59.1018 62.4498 -60.218 59.9303 -178.5181 179.9861 -59.1308 59.0947 59.7776 -179.3393 -61.1138 -59.8054 61.0777 179.3032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 3570 NPrTT= 17247 LenC2= 3309 LenP2D= 11064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.29D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00256 0.00508 0.00582 0.01107 0.01409 0.01422 0.05170 0.05369 0.05432 0.05459 0.05575 0.05748 0.05768 0.05859 0.05894 0.06050 0.06077 0.06193 0.11060 0.11121 0.11182 0.11328 0.13411 0.13611 0.13627 0.14028 0.15581 0.15999 0.16048 0.16108 0.16374 0.20941 0.21814 0.22067 0.22243 0.22575 0.22851 0.25183 0.27628 0.30669 0.31059 0.31352 0.34066 0.34086 0.34107 0.34152 0.34161 0.34185 0.34217 0.34238 0.34308 0.34404 0.34433 0.34733 0.35380 0.40790 0.41280 0.42353 0.42519 RFO step: Lambda=-1.64443218D-08. 1 2 3 0.00160398 0.00000167 0.00000000 0.00000111 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.56350 2.77480 2.75469 2.76546 2.77670 2.87672 2.10462 2.09933 2.10515 2.10115 2.87050 2.11268 2.10019 2.88799 2.10336 2.10602 2.07976 2.07843 2.08883 2.08571 2.08508 1.96118 1.96562 1.88890 1.91381 1.93321 1.92602 1.90407 1.89797 1.88712 1.91932 1.93924 1.92121 1.90446 1.89259 1.89735 1.92529 1.93947 1.88392 1.93354 1.88361 1.87476 1.91300 1.92003 1.93616 1.93690 1.88323 1.95341 1.83811 1.84770 1.94132 1.94079 1.93807 1.92885 1.92942 1.92302 1.89575 1.89635 1.88955 3.00831 -1.17305 0.92175 -3.11350 1.10719 -0.98118 2.96880 -1.21625 0.87929 -3.14005 -1.03495 1.03306 -1.46597 2.72026 0.64530 2.72303 0.62608 -1.44888 0.63884 -1.45812 2.75010 1.27953 -2.95285 -0.78302 -2.91518 -0.86437 1.30545 -0.85638 1.19443 -2.91893 3.12710 -1.05671 1.03115 1.03670 3.13606 -1.05926 -1.05668 1.04269 3.13055 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00034 0.00000 0.00001 -0.00007 0.00014 0.00002 -0.00006 0.00000 -0.00004 0.00001 -0.00003 -0.00005 -0.00002 -0.00006 -0.00006 -0.00006 -0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00006 -0.00001 -0.00005 -0.00005 0.00002 0.00007 -0.00001 0.00003 -0.00005 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00009 0.00001 -0.00006 0.00015 0.00000 -0.00001 -0.00002 -0.00008 -0.00006 0.00001 0.00001 0.00015 -0.00010 -0.00013 -0.00010 0.00020 0.00003 0.00008 0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00008 -0.00139 -0.00137 -0.00136 -0.00066 -0.00079 -0.00075 0.00006 0.00008 0.00009 0.00038 0.00033 0.00042 0.00034 0.00032 0.00033 0.00040 0.00038 0.00039 0.00033 0.00031 0.00032 0.00013 0.00003 0.00030 0.00018 0.00008 0.00035 0.00026 0.00016 0.00043 0.00003 0.00005 0.00000 0.00014 0.00016 0.00010 -0.00006 -0.00003 -0.00009 -0.00005 -0.00002 0.00001 -0.00003 -0.00009 0.00000 0.00002 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00006 0.00001 -0.00001 0.00005 0.00007 -0.00006 -0.00009 0.00003 -0.00005 0.00008 0.00003 -0.00003 -0.00007 0.00003 0.00001 0.00006 0.00002 -0.00008 -0.00004 0.00003 0.00001 0.00007 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00057 -0.00061 -0.00050 -0.00050 -0.00044 -0.00053 0.00062 0.00060 0.00071 0.00003 0.00005 0.00004 0.00001 -0.00004 -0.00002 -0.00002 -0.00007 -0.00005 0.00004 -0.00001 0.00001 -0.00011 -0.00013 -0.00010 -0.00007 -0.00009 -0.00007 -0.00011 -0.00013 -0.00011 0.00015 0.00014 0.00016 0.00008 0.00006 0.00008 0.00015 0.00014 0.00016 0.00029 -0.00002 0.00002 -0.00011 0.00005 0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00005 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00012 0.00000 -0.00006 0.00000 0.00009 0.00001 -0.00010 0.00005 -0.00010 0.00011 0.00005 0.00000 -0.00008 0.00002 -0.00008 0.00008 -0.00004 0.00006 -0.00003 0.00002 -0.00001 -0.00001 -0.00006 -0.00002 0.00000 0.00010 -0.00013 -0.00013 -0.00008 0.00020 0.00001 0.00011 0.00001 0.00004 0.00005 -0.00002 -0.00001 -0.00007 -0.00196 -0.00198 -0.00185 -0.00116 -0.00123 -0.00128 0.00068 0.00068 0.00081 0.00042 0.00038 0.00046 0.00035 0.00028 0.00031 0.00038 0.00031 0.00034 0.00037 0.00030 0.00033 0.00002 -0.00010 0.00020 0.00010 -0.00002 0.00028 0.00014 0.00002 0.00032 0.00018 0.00019 0.00015 0.00021 0.00022 0.00018 0.00010 0.00010 0.00007 3.56378 2.77478 2.75470 2.76535 2.77675 2.87674 2.10458 2.09932 2.10514 2.10116 2.87049 2.11264 2.10018 2.88794 2.10333 2.10598 2.07973 2.07842 2.08882 2.08572 2.08508 1.96130 1.96562 1.88885 1.91381 1.93330 1.92603 1.90397 1.89802 1.88702 1.91943 1.93930 1.92120 1.90438 1.89261 1.89726 1.92536 1.93943 1.88398 1.93351 1.88363 1.87475 1.91300 1.91997 1.93614 1.93690 1.88333 1.95329 1.83797 1.84762 1.94151 1.94081 1.93818 1.92886 1.92946 1.92306 1.89573 1.89634 1.88948 3.00635 -1.17503 0.91990 -3.11466 1.10595 -0.98246 2.96948 -1.21557 0.88010 -3.13964 -1.03456 1.03353 -1.46561 2.72055 0.64561 2.72341 0.62639 -1.44855 0.63921 -1.45782 2.75043 1.27955 -2.95295 -0.78282 -2.91508 -0.86439 1.30574 -0.85624 1.19445 -2.91861 3.12729 -1.05653 1.03130 1.03691 3.13628 -1.05908 -1.05658 1.04279 3.13062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.005998 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.232499e-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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 8 4 6 5 7 5 10 11 12 13 8 14 15 9 16 17 18 19 20 21 22 1.8857 1.4684 1.4577 1.4634 1.4694 1.5223 1.1137 1.1109 1.114 1.1119 1.519 1.118 1.1114 1.5283 1.113 1.1145 1.1006 1.0999 1.1054 1.1037 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 2 2 2 5 5 10 3 3 3 4 4 12 2 2 2 8 8 14 3 3 3 9 9 16 1 1 1 6 6 18 7 7 7 20 20 21 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 5 10 11 10 11 11 4 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 112.3675 112.6218 108.2262 109.653 110.7645 110.3527 109.0952 108.7455 108.1239 109.9688 111.1103 110.077 109.1172 108.4377 108.71 110.3108 111.1234 107.9405 110.7839 107.9229 107.4159 109.6071 110.0096 110.9339 110.9762 107.9011 111.9223 105.3158 105.8654 111.2292 111.1993 111.0432 110.5148 110.5476 110.1806 108.6186 108.6528 108.2632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 7 7 7 5 5 5 2 2 2 10 10 10 11 11 11 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 6 6 6 5 5 5 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 10 11 8 14 15 4 12 13 9 16 17 3 12 13 3 12 13 3 12 13 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 172.3636 -67.2109 52.8126 -178.3902 63.4371 -56.2175 170.0995 -69.6859 50.3798 -179.9117 -59.298 59.1902 -83.9936 155.8596 36.9731 156.0184 35.8716 -83.015 36.6026 -83.5442 157.5693 73.3116 -169.1856 -44.8638 -167.0276 -49.5248 74.797 -49.067 68.4358 -167.2423 179.1699 -60.5453 59.0803 59.3984 179.6833 -60.6911 -60.5431 59.7418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 139.51600000000002 AuxInfo=1/0/N:9,7,8,6,5,4,1,3,2/rA:22ClOOCCCCCCHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052426 0.000000 4.788760 2.798722 0.000000 4.321869 1.422451 2.393934 0.000000 5.127748 2.393940 1.422392 1.516617 0.000000 2.720447 1.420826 4.108070 2.350113 3.679179 0.000000 5.934985 4.101597 1.420791 3.679044 2.350002 5.467181 0.000000 1.782033 2.403517 4.967705 3.686741 4.792929 1.517496 6.230885 0.000000 6.079445 4.963009 2.389921 4.779119 3.676727 6.231993 1.513921 6.778501 0.000000 5.013687 2.069599 3.343576 1.095521 2.152531 2.604974 4.491164 4.018902 5.725865 0.000000 4.407001 2.058053 2.633633 1.096237 2.149789 2.597782 3.970037 3.977450 4.879348 1.788608 0.000000 6.122516 3.343624 2.069247 2.152540 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0.08036 0.41170 0.05940 0.13297 0.13494 -0.11667 -0.19288 0.06619 0.05676 -0.00232 0.00669 -0.00267 -0.01053 -0.04668 -0.06514 -0.05023 0.02521 -0.05859 -0.12240 -0.00254 -0.00129 -0.00223 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22407 0.97357 1.01237 1.08204 0.91944 1.80101 1.78631 1.80133 0.22751 0.22861 0.22769 0.90107 0.71531 0.90286 0.91154 0.60918 0.93411 1.13230 0.85943 0.94117 0.90081 0.98086 1.20190 1.26683 0.15010 0.36691 0.42777 1.13230 0.85944 0.94113 0.90054 1.06796 1.08643 1.29506 0.23709 0.27273 0.44232 1.17433 0.81414 0.74866 0.58404 0.85133 0.84799 0.92587 0.04260 0.10968 0.16260 1.17433 0.81414 0.74841 0.58232 0.90234 0.77637 0.94696 0.08693 0.05961 0.17157 1.17434 0.81421 0.74877 0.55098 0.75390 0.92794 0.93996 0.00627 0.09978 0.15509 1.17434 0.81424 0.74969 0.56017 0.75786 0.92894 0.93219 0.04630 0.08625 0.15773 1.17430 0.81412 0.72932 0.77951 0.93341 0.76736 0.95625 0.19374 0.05857 0.23817 1.17419 0.81432 0.72818 0.66893 0.92512 0.87980 0.92953 0.20562 0.14203 0.22316 0.52124 0.30265 0.51865 0.27741 0.52072 0.30131 0.51905 0.28333 0.52062 0.29018 0.51844 0.27533 0.52277 0.29106 0.52357 0.29732 0.51302 0.23538 0.51171 0.21698 0.51332 0.28604 0.51263 0.26058 0.51174 0.25120 0.0059 -3.8475 0.3280 3.8615 -50.7469 -62.5094 -61.9791 5.0740 0.8585 1.1486 7.6649 -4.0976 -3.5673 5.0740 0.8585 1.1486 32.6705 -48.2072 3.5611 26.3859 -26.0417 8.3325 12.9458 -12.9134 0.3939 -1.3225 -2160.4454 -725.7840 -119.4363 126.8543 -17.1525 101.4646 1.2145 -13.8309 4.4581 -538.3955 -405.5878 -144.8436 9.0872 -5.4290 27.5043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.51600000000002 AuxInfo=1/0/N:9,7,8,6,5,4,1,3,2/rA:22ClOOCCCCCCHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289213 0.000000 5.251325 3.067812 0.000000 4.571088 1.468360 2.417634 0.000000 5.346313 2.423161 1.463416 1.522293 0.000000 2.828812 1.457718 4.282942 2.431070 3.744024 0.000000 6.219258 4.274526 1.469366 3.749612 2.440253 5.593446 0.000000 1.885721 2.419278 5.245263 3.753442 4.831804 1.519005 6.389313 0.000000 6.530763 5.233694 2.416366 4.820676 3.753547 6.390327 1.528257 7.082127 0.000000 5.294380 2.120483 3.357245 1.113716 2.176478 2.751497 4.586444 4.128064 5.770928 0.000000 4.650179 2.132334 2.484393 1.110917 2.158238 2.654260 3.940145 4.058510 4.734622 1.808236 0.000000 6.415553 3.360289 2.120391 2.173169 1.113996 4.571908 2.784479 5.775142 4.141359 2.380750 2.663500 0.000000 5.303384 2.491980 2.133062 2.159242 1.111882 3.930644 2.649826 4.755929 4.068744 2.664076 3.050652 1.805758 0.000000 3.795989 2.122784 4.951045 2.729790 4.145778 1.117984 6.277020 2.145570 7.210492 2.578375 3.039572 4.778669 4.327318 0.000000 2.934093 2.127856 4.300235 2.682356 4.037247 1.111375 5.696542 2.177295 6.292523 3.123732 2.421472 4.822982 4.472357 1.802711 0.000000 6.052593 4.244482 2.120270 4.019889 2.695464 5.636871 1.113050 6.229056 2.188599 4.827509 4.450623 3.188645 2.425364 6.332654 5.923420 0.000000 7.198473 4.918448 2.126430 4.136596 2.701438 6.259066 1.114455 7.186300 2.190202 4.775094 4.350071 2.580513 2.963795 6.803568 6.380915 1.800959 0.000000 2.421475 3.380832 6.237091 4.586587 5.797958 2.174693 7.437257 1.100560 8.095369 4.814071 4.782830 6.682722 5.778091 2.425550 2.587140 7.317403 8.217380 0.000000 2.428914 2.576014 5.423801 3.994404 4.864411 2.173787 6.413865 1.099859 7.235063 4.293634 4.555200 5.801396 4.540776 2.592941 3.090409 6.076990 7.181915 1.813893 0.000000 7.402002 6.177409 3.389389 5.794573 4.598063 7.391028 2.177475 8.010288 1.105359 6.702595 5.789350 4.886169 4.759258 8.206897 7.352070 2.531433 2.540147 9.047642 8.077235 0.000000 6.955465 5.593406 2.675214 4.978017 4.050306 6.633651 2.176646 7.472075 1.103709 5.887346 4.669387 4.284197 4.614879 7.411724 6.375314 3.106295 2.534653 8.424090 7.757573 1.794157 0.000000 5.756136 5.000049 2.657510 4.867139 4.034490 6.037912 2.171738 6.548064 1.103375 5.915309 4.746351 4.663251 4.281547 6.968795 5.903353 2.533681 3.104322 7.539458 6.741145 1.794271 1.788543 0.000000 1.8528506 0.5116103 0.4173455 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= 121 121 121 121 121 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 17247 LenC2= 3278 LenP2D= 10912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.76D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 119 119 119 119 119 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -846.144652968731 -846.187100284448 -0.042447315717 -846.299933388881 -0.112833104432 -846.305047993940 -0.005114605060 -846.311653543653 -0.006605549713 -846.311716746880 -0.000063203227 -846.311726865333 -0.000010118453 -846.311779340059 -0.000052474727 -846.311779466775 -0.000000126716 -846.311779465885 0.000000000890 -846.311779505077 -0.000000039191 -846.311779506330 -0.000000001253 -846.311779506331 -0.000000000001 -846.311779506336 -0.000000000005 -846.311779506 14 8.438730108123e+02 -3.083147990748e+03 8.498331365834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31083841. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30692434e-03 -1.51373164e+00 1.29037420e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009741170 0.035775526 -0.011725084 0.004216899 0.016367609 0.021197393 -0.014432149 0.014620103 -0.017990612 0.013684276 -0.000967273 -0.004273805 -0.012365420 -0.004084982 0.002738047 -0.011111574 0.004243054 -0.001077905 0.013374529 0.010071761 0.002134397 -0.005634774 -0.025083870 0.010786997 -0.002902602 0.004542871 -0.003228404 -0.001267303 -0.013326754 0.000832511 0.001849063 -0.002096544 -0.011499216 0.005345496 -0.011886710 -0.002905431 -0.000680167 -0.004991254 0.011368272 -0.009002250 -0.011143876 0.002223190 -0.002752624 0.000027932 -0.011247848 0.002272475 -0.002839396 0.012301290 0.009526902 -0.009595174 -0.001807686 -0.004661674 -0.002284803 -0.002337960 0.000317588 -0.002105498 0.004908518 0.006712823 0.001341989 0.002432449 0.001103703 -0.000249983 -0.006213006 -0.003334388 0.003665273 0.003383892 0.035775526 0.009659585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.324704449824 -846.324745681335 -0.000041231511 -846.324745832578 -0.000000151243 -846.324745863443 -0.000000030865 -846.324745877813 -0.000000014370 -846.324745878640 -0.000000000827 -846.324745878668 -0.000000000028 -846.324745878671 -0.000000000003 -846.324745879 8 8.431503815354e+02 -3.049067822560e+03 8.332953482789e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31081626. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 O O O O O O O O O O O O O O O O O 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 -100.675583 -18.763740 -18.752058 -9.957083 -9.954048 -9.945841 -9.941519 -9.936658 -9.879316 -9.154267 -6.980226 -6.966398 -6.966020 -0.939573 -0.920768 -0.763440 -0.704029 -0.671508 -0.639930 -0.556994 -0.545982 -0.536751 -0.459282 -0.447309 -0.424750 -0.417373 -0.402963 -0.382100 -0.377727 -0.357268 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105.846239 561.697307 8.431503815354D+02 PT669.800S Wed Sep 6 08:04:51 2017 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 Cl O O C C C C C C H H H H H H H H H H H H H -0.001837 -0.228079 -0.234997 -0.261244 -0.262980 -0.171249 -0.207714 -0.644741 -0.690887 0.176105 0.203944 0.177970 0.197621 0.189195 0.206224 0.186166 0.179106 0.251598 0.271311 0.200640 0.226798 0.237052 0.00000 -9.94584 -9.94152 -9.93666 -9.87932 -9.15427 -6.98023 -6.96640 -6.96602 -0.93957 -0.92077 -0.76344 -0.70403 -0.67151 -0.63993 -0.55699 -0.54598 -0.53675 -0.45928 -0.44731 -0.42475 -0.41737 -0.40296 -0.38210 -0.37773 -0.35727 -0.35334 -0.33258 -0.32477 -0.31659 -0.30331 -0.27260 -0.25875 -0.24288 -0.24064 -0.20878 -0.19448 -0.01964 0.05732 0.06620 0.08509 0.09336 0.09825 0.11107 0.11706 0.13225 0.14721 0.15597 0.16115 0.17200 0.17590 0.18220 0.18538 0.19337 0.19700 0.20630 0.20782 0.21722 0.24352 0.27937 0.28294 0.28676 0.29498 0.30041 0.30789 0.31695 0.32623 0.33912 0.34586 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.67558 -18.76374 -18.75206 -9.95708 -9.95405 -9.94584 -9.94152 -9.93666 -9.87932 -9.15427 -6.98023 -6.96640 -6.96602 -0.93957 -0.92077 -0.76344 -0.70403 -0.67151 -0.63993 -0.55699 -0.54598 -0.53675 -0.45928 -0.44731 -0.42475 -0.41737 -0.40296 -0.38210 -0.37773 -0.35727 -0.35334 -0.33258 -0.32477 -0.31659 -0.30331 -0.27260 -0.25875 -0.24288 -0.24064 -0.20878 -0.19448 -0.01964 0.05732 0.06620 0.08509 0.09336 0.09825 0.11107 0.11706 0.13225 0.14721 0.15597 0.16115 0.17200 0.17590 0.18220 0.18538 0.19337 0.19700 0.20630 0.20782 0.21722 0.24352 0.27937 0.28294 0.28676 0.29498 0.30041 0.30789 0.31695 0.32623 0.33912 0.34586 0.37922 0.38787 0.41398 0.44551 0.46267 0.48112 0.51726 0.61593 0.66231 0.70926 0.73456 0.75537 0.80766 0.85190 0.85476 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-0.42030 0.20552 0.03694 0.15477 0.01531 -0.20936 -0.02569 0.09303 -0.00226 0.00617 -0.00089 -0.00711 -0.03885 -0.05636 -0.05997 0.02896 -0.06569 -0.11700 -0.00356 -0.00208 -0.00152 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22404 0.97388 1.01254 1.08149 0.92799 1.80195 1.78294 1.80254 0.22784 0.22930 0.22792 0.90834 0.66682 0.91425 0.96118 0.59147 0.98354 1.13240 0.85936 0.94668 0.91529 0.97634 1.25275 1.17940 0.18290 0.40747 0.41034 1.13241 0.85936 0.94636 0.91608 1.08511 1.11602 1.20498 0.28008 0.30987 0.42178 1.17441 0.81417 0.74777 0.60512 0.82224 0.87125 0.89573 0.04104 0.13032 0.14809 1.17440 0.81418 0.74698 0.60323 0.87655 0.79550 0.91984 0.08342 0.07854 0.15773 1.17441 0.81424 0.74757 0.57230 0.75621 0.92870 0.90543 0.01587 0.11413 0.13355 1.17444 0.81426 0.74784 0.58818 0.77639 0.91000 0.88821 0.06992 0.09443 0.14252 1.17444 0.81410 0.73237 0.78548 0.93069 0.70506 0.95868 0.18555 0.07435 0.22662 1.17423 0.81435 0.72716 0.67870 0.91854 0.88395 0.91313 0.20861 0.15992 0.19981 0.51348 0.30813 0.50964 0.27744 0.51316 0.30710 0.50969 0.28559 0.51049 0.30482 0.50993 0.27240 0.51482 0.29222 0.51528 0.30518 0.50943 0.24278 0.50698 0.22041 0.50852 0.29184 0.50910 0.26610 0.50824 0.25557 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 Cl O O C C C C C C H H H H H H H H H H H H H -0.061849 -0.262935 -0.272032 -0.250130 -0.250371 -0.162408 -0.206179 -0.587341 -0.678417 0.178387 0.212924 0.179739 0.204713 0.184683 0.217675 0.192965 0.179543 0.247789 0.272614 0.199634 0.224807 0.236191 0.00000 4.74963977e-02 -1.45753038e+00 1.35990435e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1207 -3.7047 0.0346 3.7068 -51.8067 -63.1537 -62.2473 6.8988 3.3806 0.4248 7.2626 -4.0845 -3.1781 6.8988 3.3806 0.4248 42.9716 -48.9190 -10.3495 32.5457 -31.4403 2.7621 15.1704 -12.8365 -6.4905 0.5569 -2379.0744 -726.8847 -143.1461 175.9124 55.3995 118.2302 -24.6566 46.7515 -24.0685 -584.9393 -447.1985 -154.9816 -9.3454 23.6739 35.4759 0 -846.3247459 7.002E-9 1.158E-5 5.3995489,-3.036733,-2.3628158,5.129107,2.5134217,0.3158213 C01 [X(C6H13Cl1O2)] 0.0474964 -1.4575304 0.013599 @ 0.000009053 0.000025034 -0.000015306 0.000008774 -0.000000583 -0.000000219 -0.000012369 -0.000006778 0.000019277 -0.000028012 -0.000010939 0.000000876 0.000045396 0.000013715 -0.000004862 -0.000001490 -0.000013719 -0.000001111 -0.000006587 -0.000012302 -0.000011537 -0.000023026 -0.000032236 0.000006714 -0.000001364 -0.000014655 0.000008531 0.000004777 0.000005977 0.000013128 0.000008091 -0.000005869 0.000005329 -0.000000478 0.000001341 0.000013589 -0.000014650 0.000007007 0.000003513 0.000006241 0.000007784 -0.000001203 -0.000002234 0.000004360 0.000003514 0.000001005 0.000009419 -0.000004976 -0.000000461 0.000003959 -0.000002823 0.000002323 0.000010364 0.000001871 0.000005390 0.000006462 -0.000002350 -0.000000208 -0.000001570 -0.000008172 -0.000000996 -0.000000685 -0.000010584 0.000000826 0.000003913 -0.000013200 139.51600000000002 AuxInfo=1/0/N:9,7,8,6,5,4,1,3,2/rA:22ClOOCCCCCCHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000170577 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.51600000000002 0 1 AuxInfo=1/0/N:9,7,8,6,5,4,1,3,2/rA:22ClOOCCCCCCHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32360.inp" -scrdir="/scratch/" chk=000170577-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 000170577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 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 (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| 0.000136 0.000040 0.046531 0.017631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.754449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 526.2973598623 124 280 124 41 41 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 22 22 22 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 0 139.51600000000002 AuxInfo=1/0/N:9,7,8,6,5,4,1,3,2/rA:22ClOOCCCCCCHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289212 0.000000 5.251325 3.067812 0.000000 4.571087 1.468359 2.417634 0.000000 5.346313 2.423161 1.463417 1.522293 0.000000 2.828811 1.457718 4.282942 2.431070 3.744024 0.000000 6.219258 4.274525 1.469366 3.749612 2.440253 5.593446 0.000000 1.885720 2.419278 5.245263 3.753442 4.831804 1.519004 6.389313 0.000000 6.530764 5.233694 2.416367 4.820677 3.753548 6.390328 1.528257 7.082127 0.000000 5.294380 2.120484 3.357245 1.113717 2.176478 2.751497 4.586445 4.128065 5.770929 0.000000 4.650179 2.132334 2.484393 1.110918 2.158238 2.654260 3.940144 4.058510 4.734623 1.808236 0.000000 6.415552 3.360289 2.120390 2.173169 1.113995 4.571908 2.784479 5.775142 4.141359 2.380750 2.663500 0.000000 5.303383 2.491980 2.133062 2.159242 1.111882 3.930643 2.649826 4.755929 4.068745 2.664076 3.050652 1.805758 0.000000 3.795988 2.122785 4.951045 2.729790 4.145778 1.117984 6.277020 2.145570 7.210492 2.578375 3.039572 4.778669 4.327318 0.000000 2.934093 2.127856 4.300235 2.682356 4.037247 1.111374 5.696541 2.177295 6.292524 3.123732 2.421472 4.822982 4.472357 1.802711 0.000000 6.052593 4.244482 2.120270 4.019889 2.695464 5.636872 1.113050 6.229056 2.188600 4.827510 4.450624 3.188645 2.425365 6.332655 5.923421 0.000000 7.198473 4.918448 2.126431 4.136597 2.701438 6.259066 1.114456 7.186301 2.190202 4.775095 4.350072 2.580513 2.963796 6.803569 6.380915 1.800959 0.000000 2.421474 3.380832 6.237092 4.586586 5.797958 2.174693 7.437257 1.100560 8.095370 4.814071 4.782831 6.682722 5.778091 2.425550 2.587139 7.317404 8.217380 0.000000 2.428914 2.576014 5.423801 3.994404 4.864412 2.173787 6.413865 1.099859 7.235064 4.293634 4.555200 5.801396 4.540776 2.592941 3.090409 6.076990 7.181915 1.813893 0.000000 7.402002 6.177408 3.389389 5.794574 4.598064 7.391028 2.177475 8.010287 1.105359 6.702596 5.789350 4.886169 4.759259 8.206897 7.352071 2.531432 2.540147 9.047642 8.077235 0.000000 6.955465 5.593406 2.675214 4.978018 4.050306 6.633651 2.176646 7.472075 1.103709 5.887346 4.669387 4.284197 4.614880 7.411725 6.375314 3.106295 2.534653 8.424090 7.757573 1.794157 0.000000 5.756136 5.000049 2.657511 4.867139 4.034491 6.037912 2.171738 6.548064 1.103375 5.915310 4.746351 4.663251 4.281547 6.968796 5.903353 2.533681 3.104323 7.539459 6.741145 1.794271 1.788543 0.000000 C6H13ClO2 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 0 139.51600000000002 AuxInfo=1/0/N:9,7,8,6,5,4,1,3,2/rA:22ClOOCCCCCCHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8528509 0.5116103 0.4173455 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= 3570 NPrTT= 17247 LenC2= 3278 LenP2D= 10912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.76D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 119 119 119 119 119 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -846.171301699167 -846.207555507570 -0.036253808403 -846.311665025390 -0.104109517820 -846.317478635058 -0.005813609668 -846.324794557075 -0.007315922018 -846.324906329367 -0.000111772291 -846.324917197796 -0.000010868430 -846.324813657424 0.000103540373 -846.324813724594 -0.000000067170 -846.324813767261 -0.000000042667 -846.324813816307 -0.000000049045 -846.324813820278 -0.000000003972 -846.324813820311 -0.000000000033 -846.324813820315 -0.000000000004 -846.324813820 14 8.431501792775e+02 -3.049067378987e+03 8.332950260269e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31081834. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31074279. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.93D-15 1.45D-09 XBig12= 8.65D+01 3.62D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.93D-15 1.45D-09 XBig12= 1.04D+01 5.97D-01. 66 vectors produced by pass 2 Test12= 4.93D-15 1.45D-09 XBig12= 7.46D-02 3.61D-02. 66 vectors produced by pass 3 Test12= 4.93D-15 1.45D-09 XBig12= 1.19D-05 5.25D-04. 29 vectors produced by pass 4 Test12= 4.93D-15 1.45D-09 XBig12= 4.22D-10 2.66D-06. 3 vectors produced by pass 5 Test12= 4.93D-15 1.45D-09 XBig12= 2.15D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 296 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.410 4.389 90.723 0.631 -1.097 64.249 116.002 5.600 141.833 1.816 -2.838 103.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT492.400S Wed Sep 6 08:07:05 2017 -100.67560 -18.76374 -18.75206 -9.95708 -9.95406 -9.94584 -9.94153 -9.93666 -9.87932 -9.15428 -6.98024 -6.96641 -6.96603 -0.93958 -0.92077 -0.76345 -0.70403 -0.67151 -0.63993 -0.55700 -0.54598 -0.53675 -0.45928 -0.44731 -0.42475 -0.41737 -0.40297 -0.38210 -0.37773 -0.35727 -0.35335 -0.33259 -0.32477 -0.31660 -0.30331 -0.27261 -0.25876 -0.24289 -0.24065 -0.20879 -0.19448 -0.01964 0.05731 0.06619 0.08509 0.09336 0.09824 0.11107 0.11704 0.13225 0.14721 0.15597 0.16115 0.17199 0.17590 0.18220 0.18538 0.19337 0.19699 0.20629 0.20782 0.21721 0.24350 0.27935 0.28293 0.28676 0.29498 0.30043 0.30789 0.31693 0.32622 0.33910 0.34586 0.37921 0.38785 0.41397 0.44550 0.46262 0.48110 0.51725 0.61590 0.66231 0.70922 0.73448 0.75538 0.80766 0.85189 0.85475 0.86415 0.89197 0.91976 0.92965 0.93194 0.94135 0.95723 0.97586 1.02172 1.02826 1.03250 1.08595 1.08812 1.09192 1.09746 1.12625 1.15989 1.21235 1.23258 1.30294 1.30931 1.74577 1.75559 5.91334 5.92069 5.93395 8.66169 22.45472 22.49402 22.52667 22.57339 22.60564 22.63849 41.52421 41.53875 217.53374 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 Cl O O C C C C C C H H H H H H H H H H H H H -0.061849 -0.262890 -0.271974 -0.250182 -0.250501 -0.162437 -0.206236 -0.587355 -0.678443 0.178405 0.212917 0.179765 0.204748 0.184690 0.217687 0.193000 0.179560 0.247807 0.272630 0.199647 0.224817 0.236194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O O C C C C C C -0.061849 -0.262890 -0.271974 0.141140 0.134012 0.239940 0.166324 -0.066918 -0.017784 0.00000 2.05531119e-01 -1.44021048e+00 1.01214919e-01 9.04102988e+01 4.38882045e+00 9.07229059e+01 6.30925712e-01 -1.09724704e+00 6.42488233e+01 -5.1345 -0.0030 -0.0029 -0.0012 3.1653 17.8995 25.4240 33.3765 62.0400 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3885 33.0974 62.0027 71.9120 122.4979 144.3749 180.8129 196.5179 239.7867 275.5686 321.0069 413.1349 452.8042 514.2231 613.4505 776.9757 797.0477 817.2928 902.7934 927.7471 963.6214 1011.6400 1036.4664 1048.3969 1078.7503 1097.7545 1102.8851 1129.1231 1140.4433 1172.3187 1202.2332 1225.8459 1250.1774 1253.8553 1298.0712 1334.9106 1345.6797 1387.3363 1396.5316 1414.6207 1431.6109 1451.2566 1458.6522 1459.0679 1471.8919 1480.3738 1493.7564 2888.6573 2909.4054 2916.9515 2933.7364 2960.9543 2975.7546 2979.0780 2994.3608 2994.6531 3061.2709 3092.1681 3102.4114 3144.4666 5.6361 2.9889 2.0492 3.8277 4.1494 4.7295 2.3805 2.3661 1.1528 2.9011 2.6880 2.7855 2.6429 2.9947 4.9922 2.2501 2.4099 1.0961 2.0629 2.1276 1.8912 2.0324 2.5564 2.4562 3.2150 2.5026 3.7056 2.0338 1.4985 1.1893 1.1256 1.1611 1.1320 1.1348 1.1913 1.2118 1.2885 1.2685 1.3417 1.5366 1.1156 1.0827 1.0843 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