Gaussian 09 GINC-KIMIK2106 CBGUSER 000005492 EM64L-G09RevD.01 14-Apr-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 219.1190095999999 1 1 AuxInfo=1/0/N:7,8,9,13,14,11,10,12,6,15,16,1,2,3,5,4/E:(1,2,3)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29FFFO1N4C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s10;s11;s12s13;s4s12;s1s2s3s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5497.inp" -scrdir="/scratch/" chk=000005492.chk nprocshared=8 mem=21GB #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 000005492 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 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 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 1 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 15 6 7 8 9 10 11 17 18 19 20 21 22 23 24 25 12 26 13 27 14 15 14 28 29 16 1.3572 1.3572 1.3588 1.2477 1.5306 1.5261 1.5262 1.5272 1.3547 1.3545 1.0948 1.0947 1.0934 1.0934 1.0948 1.0948 1.0951 1.0961 1.095 1.3949 1.0808 1.3949 1.083 1.395 1.454 1.3947 1.0863 1.0843 1.5218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 10 5 5 5 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 4 4 12 1 1 1 2 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 8 9 8 9 9 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 14 15 15 14 28 28 13 29 29 12 16 16 2 3 15 3 15 15 108.7548 108.7683 112.2169 110.8437 108.1497 108.1215 116.8754 116.9165 126.2081 108.6884 108.0604 110.0001 110.0555 111.055 108.9308 109.9639 108.0636 108.6835 108.984 111.0263 110.0691 109.6927 107.6482 109.6825 108.1744 113.2664 108.2029 116.8838 125.9166 117.1988 116.8989 124.509 118.5914 120.0048 120.0332 119.9621 120.0015 119.9587 120.0283 120.0029 123.0945 116.6893 121.2565 117.9795 120.7639 107.2622 106.4304 111.7499 106.4238 111.7685 112.823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 6 6 26 26 6 6 27 27 10 10 15 15 10 10 14 14 11 11 28 28 4 4 4 12 12 12 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 10 11 10 11 10 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 14 15 14 15 14 28 14 28 13 29 13 29 4 16 4 16 12 29 12 29 1 2 3 1 2 3 -119.9812 59.9974 119.2046 -60.8168 -0.3752 179.6034 56.0611 175.4726 -65.7227 175.5895 -64.999 53.8057 -66.0479 53.3636 172.1683 65.4519 -175.6979 -56.271 -54.0684 64.7818 -175.7913 -172.4481 -53.5979 65.829 62.6252 -179.89 -62.3767 -177.416 -59.9312 57.5821 -57.3317 60.1531 177.6664 179.9784 0.3357 0.0021 -179.6406 -179.9693 0.3523 0.0071 -179.6714 -0.0076 179.984 179.6671 -0.3414 -0.0107 -178.7814 179.6876 0.9168 0.0039 174.5185 -179.9877 -5.473 -29.9225 150.0213 150.069 -29.9871 0.0055 -174.852 178.7754 3.9179 179.9329 -59.846 60.0458 -0.0128 120.2084 -119.8998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6753 LenP2D= 22724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.58D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00232 0.00272 0.00319 0.00722 0.01386 0.01833 0.01963 0.02090 0.02144 0.02192 0.02269 0.02360 0.02461 0.02545 0.02784 0.04978 0.05160 0.05625 0.05749 0.05787 0.05850 0.05863 0.05950 0.06509 0.10615 0.11305 0.15021 0.15231 0.15600 0.15740 0.15992 0.15998 0.16000 0.16000 0.16001 0.16002 0.16016 0.16026 0.16048 0.16514 0.16838 0.20630 0.21994 0.22554 0.23827 0.24497 0.25191 0.25286 0.26971 0.27538 0.29508 0.29615 0.29790 0.30267 0.34032 0.34111 0.34194 0.34252 0.34260 0.34267 0.34267 0.34321 0.34558 0.34693 0.35123 0.35254 0.35544 0.36246 0.38854 0.41198 0.42761 0.45474 0.46400 0.47321 0.48232 0.50725 0.52771 0.53289 0.54166 0.83250 RFO step: Lambda=-2.53315208D-07. 1 2 3 0.00225950 0.00000207 0.00000000 0.00000132 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 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 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 2.68118 2.67993 2.61086 2.36376 2.89291 2.90627 2.90643 2.89283 2.64502 2.67897 2.07853 2.08024 2.07551 2.07568 2.08054 2.07846 2.07766 2.07928 2.07760 2.68824 2.06657 2.66254 2.06919 2.67681 2.83413 2.66922 2.06655 2.06508 2.95312 1.91069 1.91153 1.96575 1.91562 1.87973 1.87982 2.10957 2.06416 2.10946 1.89535 1.89637 1.91250 1.92780 1.91461 1.91693 1.91333 1.89663 1.89561 1.91569 1.91490 1.92744 1.91449 1.88285 1.91469 1.91151 1.92937 1.91033 2.08717 2.16284 2.03317 2.08157 2.13123 2.07038 2.09593 2.01764 2.16962 2.10708 2.08311 2.09300 2.08515 2.11393 2.08410 2.14303 2.08029 2.05987 1.86766 1.89042 1.92654 1.89034 1.92526 1.96071 -2.08034 1.05935 2.10176 -1.04174 0.01037 -3.13313 1.04862 -3.13700 -1.04248 -3.13598 -1.03840 1.05612 -1.09411 1.00346 3.09798 1.06540 -3.12412 -1.02669 -1.03269 1.06097 -3.12478 -3.07450 -0.98083 1.11660 1.06431 -3.13785 -1.05813 -3.11035 -1.02932 1.05040 -1.04532 1.03571 3.11543 3.14018 -0.00161 0.00054 -3.14125 -3.14104 0.00036 -0.00136 3.14005 0.00086 -3.14016 -3.14055 0.00162 0.00078 -3.14128 -3.14063 0.00049 -0.00142 3.14148 3.13954 -0.00075 0.00885 -3.13292 -3.13214 0.00928 0.00060 3.14091 -3.14053 -0.00021 2.11301 -2.10981 0.00110 -1.02842 1.03195 -3.14033 -0.00007 0.00009 0.00006 0.00005 -0.00001 -0.00001 0.00001 0.00007 0.00006 -0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00002 0.00006 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00006 0.00001 0.00004 0.00000 0.00003 -0.00002 0.00011 -0.00012 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00004 -0.00003 -0.00002 -0.00001 0.00006 -0.00019 0.00008 -0.00005 -0.00017 0.00011 0.00011 0.00012 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00003 -0.00008 0.00001 -0.00005 0.00011 -0.00001 -0.00001 -0.00003 0.00006 -0.00013 0.00003 0.00033 -0.00015 -0.00002 -0.00007 0.00028 -0.00014 -0.00014 -0.00003 -0.00003 -0.00008 0.00005 -0.00002 0.00011 0.00000 -0.00006 -0.00002 0.00002 0.00002 0.00004 0.00001 -0.00004 0.00005 0.00003 0.00000 -0.00004 0.00012 0.00002 -0.00015 0.00006 -0.00010 0.00004 -0.00006 -0.00007 0.00013 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 -0.00014 0.00015 0.00002 -0.00014 0.00004 -0.00004 0.00010 0.00001 -0.00147 -0.00179 -0.00122 -0.00155 -0.00137 -0.00169 0.00045 0.00047 0.00054 0.00032 0.00034 0.00041 0.00014 0.00016 0.00023 0.00014 0.00013 0.00013 0.00038 0.00036 0.00036 0.00052 0.00050 0.00050 -0.00057 -0.00056 -0.00061 -0.00055 -0.00053 -0.00058 -0.00077 -0.00075 -0.00080 -0.00043 -0.00061 -0.00010 -0.00028 0.00043 0.00039 0.00011 0.00007 -0.00006 -0.00012 0.00011 0.00005 0.00003 0.00004 0.00007 0.00008 0.00019 0.00025 0.00026 0.00032 -0.00026 0.00018 -0.00034 0.00011 -0.00018 -0.00023 -0.00019 -0.00025 0.00087 0.00097 0.00101 0.00044 0.00055 0.00058 -0.00018 0.00035 0.00008 0.00018 0.00021 -0.00011 -0.00009 0.00004 0.00015 0.00000 0.00002 0.00007 0.00007 0.00006 0.00005 0.00004 0.00002 0.00007 0.00003 0.00008 0.00008 0.00025 0.00006 0.00025 -0.00011 0.00014 0.00003 0.00007 0.00005 -0.00030 -0.00028 -0.00022 0.00014 0.00036 0.00033 -0.00009 -0.00014 0.00023 0.00008 0.00013 -0.00001 -0.00007 0.00001 -0.00013 0.00001 0.00011 0.00006 -0.00008 -0.00002 -0.00007 0.00003 0.00012 0.00003 -0.00011 0.00001 -0.00007 -0.00015 0.00003 0.00012 -0.00009 0.00005 0.00004 0.00003 0.00005 -0.00008 -0.00005 0.00001 0.00004 0.00004 0.00005 -0.00009 -0.00016 0.00007 0.00010 0.00015 0.00005 0.00006 0.00025 -0.00036 -0.00012 -0.00141 -0.00153 -0.00121 -0.00134 -0.00130 -0.00142 0.00027 0.00031 0.00022 -0.00018 -0.00014 -0.00023 0.00050 0.00054 0.00045 -0.00066 -0.00068 -0.00068 -0.00020 -0.00022 -0.00021 -0.00090 -0.00092 -0.00091 0.00088 0.00084 0.00084 0.00061 0.00057 0.00057 0.00115 0.00110 0.00110 0.00035 0.00051 0.00048 0.00063 -0.00022 -0.00042 -0.00034 -0.00055 -0.00028 0.00024 -0.00042 0.00010 0.00000 -0.00026 0.00020 -0.00006 -0.00005 0.00006 -0.00062 -0.00051 -0.00214 -0.00015 -0.00159 0.00040 0.00019 0.00008 0.00045 0.00035 0.00156 0.00156 0.00154 -0.00035 -0.00036 -0.00038 -0.00012 0.00015 0.00016 0.00013 0.00004 -0.00001 0.00002 0.00017 0.00015 0.00002 0.00002 0.00004 0.00008 0.00004 0.00002 0.00003 0.00002 0.00004 0.00000 0.00009 0.00005 0.00018 0.00007 0.00020 0.00000 0.00013 0.00002 0.00004 0.00012 -0.00044 -0.00025 0.00011 -0.00001 0.00035 0.00026 0.00019 -0.00028 0.00009 0.00005 0.00010 -0.00010 -0.00002 -0.00001 -0.00002 0.00001 0.00004 0.00004 -0.00006 0.00000 -0.00004 0.00004 0.00008 0.00008 -0.00008 0.00000 -0.00012 -0.00003 0.00005 -0.00003 -0.00003 -0.00005 0.00008 -0.00004 -0.00002 0.00005 -0.00002 0.00001 0.00001 0.00003 0.00008 -0.00011 -0.00017 -0.00007 0.00025 0.00016 -0.00009 0.00009 0.00021 -0.00025 -0.00011 -0.00287 -0.00332 -0.00244 -0.00288 -0.00267 -0.00311 0.00072 0.00079 0.00076 0.00014 0.00020 0.00018 0.00064 0.00071 0.00068 -0.00052 -0.00056 -0.00055 0.00018 0.00014 0.00015 -0.00038 -0.00041 -0.00041 0.00031 0.00028 0.00023 0.00007 0.00004 -0.00001 0.00038 0.00035 0.00030 -0.00007 -0.00010 0.00038 0.00035 0.00022 -0.00004 -0.00023 -0.00048 -0.00033 0.00012 -0.00031 0.00014 0.00003 -0.00022 0.00027 0.00002 0.00014 0.00030 -0.00036 -0.00019 -0.00240 0.00003 -0.00193 0.00051 0.00002 -0.00015 0.00026 0.00010 0.00243 0.00253 0.00255 0.00009 0.00019 0.00020 2.68106 2.68008 2.61102 2.36390 2.89295 2.90626 2.90645 2.89300 2.64517 2.67899 2.07855 2.08029 2.07559 2.07572 2.08056 2.07849 2.07768 2.07932 2.07761 2.68833 2.06662 2.66271 2.06925 2.67701 2.83413 2.66935 2.06657 2.06511 2.95324 1.91026 1.91127 1.96586 1.91561 1.88008 1.88008 2.10976 2.06388 2.10955 1.89541 1.89647 1.91241 1.92779 1.91460 1.91691 1.91334 1.89668 1.89565 1.91563 1.91491 1.92740 1.91452 1.88293 1.91477 1.91143 1.92937 1.91021 2.08715 2.16289 2.03315 2.08154 2.13117 2.07047 2.09589 2.01762 2.16967 2.10706 2.08311 2.09301 2.08519 2.11402 2.08398 2.14285 2.08022 2.06012 1.86782 1.89033 1.92663 1.89055 1.92501 1.96061 -2.08321 1.05603 2.09932 -1.04462 0.00770 -3.13624 1.04934 -3.13621 -1.04171 -3.13584 -1.03820 1.05630 -1.09347 1.00417 3.09866 1.06488 -3.12468 -1.02724 -1.03251 1.06112 -3.12463 -3.07488 -0.98125 1.11619 1.06462 -3.13757 -1.05790 -3.11028 -1.02929 1.05038 -1.04493 1.03606 3.11573 3.14010 -0.00171 0.00092 -3.14089 -3.14083 0.00033 -0.00158 3.13957 0.00052 -3.14004 -3.14086 0.00176 0.00081 -3.14150 -3.14036 0.00051 -0.00128 -3.14141 3.13918 -0.00094 0.00644 -3.13288 -3.13407 0.00979 0.00061 3.14076 -3.14026 -0.00011 2.11544 -2.10727 0.00365 -1.02834 1.03214 -3.14012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000027 0.009672 0.002260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.501322e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 15 6 7 8 9 10 11 17 18 19 20 21 22 23 24 25 12 26 13 27 14 15 14 28 29 16 1.4188 1.4182 1.3816 1.2508 1.5309 1.5379 1.538 1.5308 1.3997 1.4176 1.0999 1.1008 1.0983 1.0984 1.101 1.0999 1.0995 1.1003 1.0994 1.4226 1.0936 1.409 1.095 1.4165 1.4998 1.4125 1.0936 1.0928 1.5627 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 6 7 7 8 5 5 10 5 5 5 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 4 4 12 1 1 1 2 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 8 9 8 9 9 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 14 15 15 14 28 28 13 29 29 12 16 16 2 3 15 3 15 15 109.4747 109.5223 112.6293 109.7567 107.7005 107.7058 120.8692 118.2675 120.8631 108.5958 108.654 109.5784 110.4551 109.6991 109.8318 109.6257 108.669 108.6103 109.761 109.7159 110.434 109.6921 107.8792 109.7035 109.5213 110.5447 109.4539 119.5863 123.9217 116.4921 119.2654 122.1103 118.6243 120.0878 115.6022 124.31 120.7267 119.3532 119.92 119.4705 121.1195 119.4099 122.7864 119.1917 118.0219 107.0088 108.3129 110.3825 108.3085 110.3094 112.3406 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 6 6 26 26 6 6 27 27 10 10 15 15 10 10 14 14 11 11 28 28 4 4 4 12 12 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 10 11 10 11 10 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 14 15 14 15 14 28 14 28 13 29 13 29 4 16 4 16 12 29 12 29 1 2 3 1 2 -119.1945 60.6962 120.4219 -59.6874 0.5941 -179.5152 60.0812 -179.7366 -59.7295 -179.6782 -59.4961 60.5111 -62.6879 57.4942 177.5014 61.0427 -178.9991 -58.8251 -59.169 60.7893 -179.0368 -176.1559 -56.1976 63.9763 60.9805 -179.7855 -60.6263 -178.2098 -58.9758 60.1834 -59.8922 59.3417 178.5009 179.9188 -0.0924 0.0309 -179.9803 -179.9684 0.0208 -0.0777 179.9116 0.0492 -179.9177 -179.9404 0.0927 0.0446 -179.9821 -179.945 0.0282 -0.0814 -180.0067 179.8825 -0.0428 0.5068 -179.5028 -179.4585 0.5318 0.0342 179.9609 -179.9389 -0.0122 121.0663 -120.8831 0.0631 -58.9244 59.1262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.1190095999999 AuxInfo=1/0/N:7,8,9,13,14,11,10,12,6,15,16,1,2,3,5,4/E:(1,2,3)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29FFFO1N4C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s10;s11;s12s13;s4s12;s1s2s3s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.185667 0.000000 2.175183 2.175145 0.000000 3.520412 2.867432 2.888531 0.000000 6.302422 7.223688 6.859537 5.179244 0.000000 4.858529 5.861055 5.660567 4.191357 1.530626 0.000000 6.855128 8.113431 7.471551 6.264709 1.526147 2.484763 0.000000 7.276359 8.034198 8.003501 6.037668 1.526156 2.484981 2.513123 0.000000 6.712271 7.333984 6.785468 4.865577 1.527238 2.538317 2.472583 2.472149 0.000000 4.069732 4.781354 4.514618 2.863748 2.460223 1.354694 3.497164 3.491471 2.728250 0.000000 4.825714 6.091700 6.101057 5.006376 2.460607 1.354508 2.956698 2.964305 3.778643 2.416146 0.000000 2.768462 3.521536 3.533875 2.356615 3.738688 2.343082 4.639323 4.635389 4.120549 1.394937 2.789698 0.000000 3.793267 5.162196 5.415527 4.734522 3.739004 2.343093 4.246823 4.252627 4.879911 2.789921 1.394912 2.415922 0.000000 2.564825 3.780992 4.118532 3.558334 4.235708 2.705082 4.942210 4.943048 5.016348 2.416174 2.415868 1.394954 1.394671 0.000000 2.385027 2.385344 2.401316 1.247690 4.927802 3.683506 5.861897 5.855017 4.956297 2.467878 4.243740 1.454043 3.746029 2.467009 0.000000 1.357159 1.357228 1.358798 2.377849 6.230321 4.889586 6.982717 7.208409 6.353331 3.806918 5.189229 2.587226 4.373621 3.002108 1.521790 0.000000 6.368568 7.739694 6.844413 5.979755 2.144366 2.666491 1.094756 3.451866 2.737632 3.384945 3.212144 4.419854 4.288923 4.796156 5.524155 6.516586 0.000000 7.880534 9.055771 8.354325 7.017600 2.136242 3.427840 1.094748 2.768394 2.620741 4.353897 3.980377 5.594186 5.308680 5.992245 6.747393 7.928321 1.794145 0.000000 7.000243 8.407638 7.905649 6.840278 2.160151 2.766709 1.093445 2.707075 3.429451 3.990055 2.707114 4.943036 3.980240 4.939017 6.286825 7.310141 1.803948 1.780674 0.000000 7.397915 8.329395 8.392728 6.635673 2.159646 2.764095 2.708487 1.093373 3.429070 3.982235 2.711871 4.935823 3.982479 4.935882 6.277000 7.516169 3.696722 3.076667 2.441801 0.000000 8.258671 8.984591 8.845518 6.812930 2.136318 3.428190 2.766618 1.094785 2.622142 4.350359 3.985342 5.591817 5.312903 5.993208 6.742752 8.133635 3.765672 2.570739 3.071180 1.781237 0.000000 7.119465 7.599659 7.799366 5.569793 2.144366 2.668431 3.452003 1.094829 2.735156 3.375887 3.226749 4.414440 4.301627 4.800087 5.512871 6.922439 4.264529 3.766222 3.696998 1.803640 1.794384 0.000000 6.669264 6.973534 6.658108 4.368298 2.158476 2.802350 3.432009 2.678415 1.095147 2.685783 4.073656 3.989291 5.029477 4.995543 4.662356 6.147910 3.740320 3.627815 4.276906 3.716648 2.909291 2.483032 0.000000 7.790181 8.421371 7.826310 5.897608 2.132817 3.464718 2.669860 2.671226 1.096098 3.814945 4.579122 5.209383 5.792410 6.052792 6.044286 7.439348 3.089189 2.347510 3.633552 3.635789 2.350851 3.088666 1.774712 0.000000 6.332350 7.035924 6.187581 4.590805 2.158261 2.800141 2.680818 3.431591 1.095032 2.687437 4.068198 3.988883 5.023777 4.991889 4.664436 5.951171 2.487976 2.909896 3.719552 4.276617 3.629741 3.737178 1.829164 1.774939 0.000000 4.604764 5.007810 4.542831 2.571925 2.725034 2.172787 3.807063 3.800859 2.351121 1.080777 3.413405 2.119464 3.869751 3.375765 2.633558 4.059367 3.634289 4.471278 4.526739 4.519275 4.467681 3.623117 2.142474 3.424363 2.145825 0.000000 5.783262 7.126991 7.141064 6.072271 2.702579 2.160956 2.849962 2.858963 4.197460 3.406723 1.083004 3.872457 2.136491 3.387499 5.326468 6.238623 3.329131 3.773599 2.233636 2.242282 3.778795 3.345071 4.608494 4.796966 4.603921 4.328487 0.000000 4.219613 5.685890 6.090391 5.669339 4.612266 3.334880 4.954939 4.953242 5.864614 3.876054 2.153860 3.400442 1.086267 2.154383 4.619300 5.017420 5.038594 6.002459 4.479473 4.474007 6.000054 5.039023 6.042049 6.719671 6.041250 4.955822 2.455716 0.000000 2.063109 3.272059 3.968938 3.889781 5.315923 3.785710 5.994281 5.958881 6.074564 3.417045 3.373615 2.184831 2.116452 1.084330 2.737764 2.755157 5.812037 7.055753 5.929659 5.890796 7.025251 5.752541 5.995991 7.121858 6.018480 4.291576 4.245264 2.426342 0.000000 1.1712250 0.2682770 0.2432607 -10.26628 -10.14716 -10.12815 -10.11634 -10.11478 -10.11466 -10.08352 -10.08332 -10.08243 -10.06972 -10.06748 -1.34108 -1.24983 -1.24052 -1.12175 -1.11157 -0.97585 -0.88886 -0.87126 -0.85498 -0.85058 -0.81323 -0.78058 -0.74771 -0.71702 -0.69583 -0.67966 -0.64852 -0.64409 -0.64041 -0.63599 -0.61338 -0.60686 -0.58975 -0.56952 -0.56810 -0.54927 -0.53781 -0.53555 -0.53427 -0.53294 -0.52775 -0.52269 -0.51493 -0.50690 -0.49541 -0.49468 -0.48806 -0.47277 -0.47108 -0.46252 -0.45500 -0.40629 -0.40575 -0.36102 -0.26127 -0.20500 -0.18317 -0.14600 -0.11082 -0.09655 -0.09430 -0.09084 -0.06345 -0.05430 -0.04648 -0.03975 -0.02836 -0.02658 -0.01464 -0.01324 -0.00510 0.00068 0.00756 0.01315 0.01858 0.02514 0.05058 0.05327 0.05616 0.06865 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2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13097 0.86126 1.02925 0.90041 1.42050 1.15305 1.36663 0.49154 0.31511 0.46725 1.13100 0.86122 1.03356 0.90062 1.25354 1.41168 1.26257 0.38338 0.48883 0.38093 1.13100 0.86123 1.03324 0.90310 1.35326 1.33231 1.24107 0.44881 0.42832 0.37499 1.13259 0.85904 0.98546 0.87851 1.35065 1.05154 0.94568 0.42367 0.20019 0.29878 1.15944 0.83077 0.82343 0.83842 1.00261 0.99631 0.99463 0.21260 0.19856 0.17993 1.17435 0.81380 0.76496 0.28198 0.80060 0.93361 0.87284 -0.26824 -0.21701 0.22225 1.17429 0.81418 0.74036 0.71448 0.93584 0.96580 0.77564 0.18598 0.17393 0.08364 1.17429 0.81418 0.74032 0.71506 0.89131 0.97983 0.80612 0.15912 0.18353 0.10123 1.17428 0.81417 0.73900 0.72922 0.98977 0.69726 0.99170 0.23538 0.03898 0.20425 1.17424 0.81381 0.74984 0.58076 0.92540 0.98051 0.77120 0.08248 0.20265 0.20448 1.17427 0.81400 0.75556 0.50882 0.96518 0.93189 0.77242 0.21579 0.01459 0.20859 1.17426 0.81378 0.75725 0.42428 0.91763 0.93943 0.79577 -0.08538 -0.25894 0.21320 1.17438 0.81402 0.75790 0.56135 0.91300 0.97287 0.73689 -0.01827 0.16004 0.20755 1.17437 0.81388 0.76078 0.58205 0.97407 0.92781 0.72213 0.10919 0.03447 0.19330 1.17447 0.81372 0.79361 0.37594 0.92833 0.85659 0.73977 0.10179 0.09935 0.14783 1.17466 0.81377 0.81926 0.26606 0.88200 0.73967 0.74726 0.09173 0.07157 0.07205 0.50785 0.20701 0.51010 0.22141 0.51099 0.21775 0.51105 0.21768 0.51001 0.22136 0.50768 0.20596 0.50854 0.20541 0.50958 0.21241 0.50897 0.20912 0.51227 0.17256 0.51546 0.21255 0.51356 0.21010 0.51134 0.19452 -15.9426 -0.8382 0.6332 15.9771 -41.8138 -77.4436 -87.3703 -10.6932 -2.6810 3.8715 27.0621 -8.5677 -18.4944 -10.6932 -2.6810 3.8715 -184.7472 -25.9076 2.8287 -21.9594 11.9397 5.7007 -5.7188 2.3418 0.9874 3.6135 -3243.9177 -746.8771 -333.4681 -85.2266 -13.1509 -13.9158 19.0448 -0.3307 -5.3280 -721.9917 -663.4816 -206.9641 8.7739 2.0621 -4.7970 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 0 219.1190095999999 AuxInfo=1/0/N:7,8,9,13,14,11,10,12,6,15,16,1,2,3,5,4/E:(1,2,3)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29FFFO1N4C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s10;s11;s12s13;s4s12;s1s2s3s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280654 0.000000 2.270185 2.269580 0.000000 3.401888 3.399209 2.704367 0.000000 6.783727 6.776544 7.466465 5.166019 0.000000 5.355864 5.351574 6.201722 4.200999 1.530862 0.000000 7.399298 7.773594 8.372918 6.156833 1.537933 2.505717 0.000000 7.780209 7.398437 8.385468 6.178398 1.538015 2.506521 2.515918 0.000000 7.121828 7.106006 7.404864 4.824471 1.530820 2.547613 2.477954 2.478104 0.000000 4.376258 4.369772 4.921025 2.801404 2.549792 1.399686 3.587805 3.597565 2.845929 0.000000 5.362025 5.364243 6.593366 5.067395 2.531572 1.417649 3.043069 3.034975 3.856793 2.450441 0.000000 3.054453 3.054453 3.816750 2.417770 3.853006 2.439049 4.756625 4.765106 4.267196 1.422556 2.829359 0.000000 4.357120 4.365738 5.817831 4.861158 3.828846 2.438803 4.349660 4.344670 4.985473 2.824584 1.408953 2.443422 0.000000 3.046027 3.056210 4.407812 3.713401 4.354314 2.823773 5.067774 5.069687 5.160897 2.459789 2.452340 1.416507 1.412490 0.000000 2.449411 2.447796 2.447921 1.250849 5.020305 3.772310 5.963751 5.977407 5.058242 2.473215 4.326237 1.499759 3.851779 2.578897 0.000000 1.418822 1.418157 1.381607 2.431769 6.433660 5.063128 7.309324 7.317412 6.597490 3.899116 5.301028 2.625561 4.452003 3.039633 1.562723 0.000000 6.945552 7.611422 7.965977 5.788121 2.157292 2.724778 1.099912 3.464265 2.712983 3.489621 3.355058 4.571689 4.459748 4.979382 5.646168 6.968258 0.000000 8.438936 8.762663 9.299887 6.954208 2.158714 3.455929 1.100818 2.730953 2.669840 4.484382 4.051161 5.744033 5.401163 6.128781 6.886102 8.289582 1.807731 0.000000 7.492769 7.870764 8.696333 6.702208 2.168772 2.736222 1.098313 2.752488 3.440429 4.004457 2.718479 4.967195 3.994837 4.965732 6.315075 7.526708 1.797364 1.799569 0.000000 7.888221 7.519043 8.726639 6.737272 2.169516 2.748808 2.742225 1.098402 3.440427 4.027053 2.723096 4.992227 4.005796 4.985608 6.344958 7.553048 3.746533 3.069807 2.520685 0.000000 8.767891 8.430042 9.302852 6.962830 2.159096 3.456718 2.742067 1.100974 2.659496 4.486873 4.051566 5.747011 5.402096 6.130713 6.890579 8.290551 3.738628 2.494817 3.102777 1.798988 0.000000 7.609692 6.931148 7.979971 5.823691 2.157524 2.715533 3.464279 1.099876 2.724591 3.499427 3.324989 4.575201 4.432220 4.966055 5.662429 6.971807 4.289320 3.736109 3.748028 1.797592 1.807598 0.000000 7.002662 6.682357 7.002302 4.414051 2.164825 2.801914 3.444061 2.703523 1.099452 2.781263 4.137816 4.119325 5.120981 5.124748 4.744161 6.276494 3.724950 3.677347 4.294497 3.728487 2.988502 2.485646 0.000000 8.208949 8.194492 8.475527 5.858917 2.142037 3.477425 2.668257 2.671560 1.100306 3.936397 4.660681 5.358917 5.898048 6.197950 6.150266 7.694085 3.041143 2.386277 3.665618 3.661685 2.378990 3.062565 1.796650 0.000000 6.695127 6.977324 6.986757 4.387436 2.164947 2.799256 2.705999 3.444320 1.099420 2.768164 4.140510 4.108142 5.121619 5.119956 4.727096 6.265129 2.475160 3.008800 3.724982 4.294756 3.671230 3.732613 1.807185 1.795877 0.000000 4.790258 4.778989 4.908740 2.385716 2.824833 2.205325 3.908478 3.923110 2.496578 1.093584 3.464855 2.146507 3.916595 3.424387 2.585608 4.143151 3.722533 4.634780 4.563999 4.588174 4.637620 3.747867 2.263833 3.575970 2.240665 0.000000 6.358526 6.361672 7.673906 6.141921 2.756986 2.204293 2.923568 2.907436 4.256664 3.452293 1.094966 3.923995 2.159226 3.432528 5.421199 6.365867 3.460984 3.809746 2.260002 2.247731 3.809398 3.419817 4.660134 4.858599 4.666833 4.392983 0.000000 4.824466 4.837675 6.476805 5.836940 4.696522 3.428531 5.048193 5.039678 5.965191 3.918128 2.166014 3.435860 1.093571 2.175304 4.747754 5.095304 5.206591 6.073501 4.488797 4.494632 6.074073 5.171571 6.134685 6.817570 6.137639 5.010129 2.469586 0.000000 2.472372 2.493668 4.058731 4.085973 5.446856 3.916476 6.119205 6.121323 6.225277 3.457369 3.435502 2.191055 2.169161 1.092792 2.842880 2.694709 5.982238 7.192242 5.960158 5.980922 7.194466 5.968532 6.142476 7.274636 6.137372 4.328254 4.320746 2.494576 0.000000 1.1521808 0.2567082 0.2299241 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6718 LenP2D= 22469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.53D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -854.875741383292 -854.970890599069 -0.095149215776 -855.080195143226 -0.109304544157 -852.492960574489 2.587234568737 -854.900109827887 -2.407149253399 -855.173754643516 -0.273644815629 -855.185173443337 -0.011418799822 -855.186703033077 -0.001529589740 -855.186942209353 -0.000239176276 -855.186944659825 -0.000002450472 -855.186987663700 -0.000043003875 -855.186987571736 0.000000091964 -855.186988007718 -0.000000435982 -855.186988125201 -0.000000117482 -855.186988161612 -0.000000036411 -855.186988165815 -0.000000004203 -855.186988165840 -0.000000000025 -855.186988165845 -0.000000000005 -855.186988166 18 8.524531465979e+02 -4.305239448199e+03 1.439564382970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 2818572288 MDV= 2667215153 LenX= 2667215153 LenY= 2667180116 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.27229140e+00 -3.29767952e-01 2.49126543e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000368324 -0.043825086 0.022170509 0.023019642 -0.001021718 -0.035296394 0.007080061 0.027439621 0.028733449 0.001803131 0.016077641 -0.002162292 0.001250489 0.000449400 0.000083143 -0.051399038 0.043061828 0.006548868 -0.004553157 0.003416459 -0.001080268 -0.003942784 0.003041969 0.002094574 -0.008754986 -0.001231500 0.000539423 0.030615305 0.016210000 -0.002285537 0.004513488 -0.044419822 -0.001587321 0.011087302 -0.013502893 0.006568912 -0.001638214 -0.012615970 -0.002524046 -0.001108397 -0.020946596 -0.009647923 -0.002022958 0.021529214 -0.010454312 -0.003165596 0.007219366 -0.003380672 0.001910171 -0.000907414 0.002674044 -0.004154450 0.001811041 0.001677956 0.001173656 -0.003386086 0.000918776 0.000924712 -0.003318158 -0.001457528 -0.004403345 0.001889799 -0.000703213 0.001388414 -0.000471234 -0.002999609 0.003571396 0.001648761 -0.000347276 -0.003827032 0.000731434 0.000449306 0.003449560 0.001605270 -0.000016217 -0.000574729 0.005881390 -0.000507005 -0.006719817 -0.002296365 0.000766427 0.000228724 -0.004838087 -0.000200319 0.003880128 0.000767734 0.001424544 0.051399038 0.013534870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -855.215839307946 -855.215969379147 -0.000130071200 -855.215969641145 -0.000000261998 -855.215884804900 0.000084836244 -855.215883274402 0.000001530499 -855.215885402953 -0.000002128551 -855.215885358099 0.000000044854 -855.215885452951 -0.000000094852 -855.215885454083 -0.000000001132 -855.215885454247 -0.000000000164 -855.215885454282 -0.000000000035 -855.215885454 11 8.512633259303e+02 -4.257661524441e+03 1.416682579092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 2818572288 MDV= 2667215153 LenX= 2667215153 LenY= 2667180116 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 3 F 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13105 0.86121 1.03215 0.91756 1.41018 1.25804 1.23412 0.49659 0.41148 0.40054 1.13105 0.86121 1.03221 0.91734 1.41227 1.32430 1.16590 0.49778 0.44990 0.36025 1.13105 0.86117 1.03675 0.90703 1.22737 1.27457 1.40558 0.37101 0.39944 0.48664 1.13260 0.85903 0.98673 0.87386 1.35514 1.06627 0.92414 0.42849 0.18738 0.32236 1.15946 0.83078 0.82421 0.83838 0.99247 0.99715 0.99401 0.21474 0.19714 0.18731 1.17440 0.81393 0.75678 0.35477 0.79121 0.90821 0.86079 -0.24738 -0.18238 0.23195 1.17432 0.81418 0.74013 0.71847 0.91237 0.95708 0.79490 0.17054 0.17478 0.09702 1.17432 0.81418 0.74012 0.71806 0.90292 0.98027 0.78115 0.16600 0.18816 0.08848 1.17430 0.81419 0.73877 0.72692 0.98854 0.69362 0.98920 0.22674 0.03707 0.20532 1.17433 0.81387 0.74906 0.62227 0.90770 0.97307 0.74858 0.06513 0.18807 0.21094 1.17437 0.81404 0.75714 0.53145 0.95498 0.90561 0.75651 0.19703 0.01116 0.22368 1.17435 0.81381 0.75415 0.48013 0.89451 0.92285 0.78955 -0.07664 -0.25503 0.22708 1.17441 0.81405 0.75807 0.56346 0.90347 0.96459 0.73735 -0.02821 0.14908 0.21375 1.17442 0.81393 0.76049 0.60219 0.96896 0.91901 0.70904 0.11252 0.03126 0.18658 1.17457 0.81375 0.79496 0.37052 0.91153 0.87162 0.69883 0.06954 0.06494 0.17058 1.17485 0.81366 0.81162 0.36587 0.86674 0.73256 0.69057 0.10206 0.06985 0.06385 0.50571 0.21052 0.50705 0.22690 0.50911 0.21806 0.50911 0.21923 0.50696 0.22697 0.50566 0.20979 0.50674 0.21089 0.50707 0.22174 0.50689 0.21125 0.50618 0.18897 0.51185 0.23356 0.50933 0.21916 0.50753 0.19733 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 F F F O N C C C C C C C C C C C H H H H H H H H H H H H H -0.152935 -0.152231 -0.100602 -0.135994 -0.235658 0.537724 -0.553796 -0.553661 -0.594666 -0.453010 -0.325961 0.275251 -0.250009 -0.278415 0.059154 0.308360 0.283771 0.266051 0.272831 0.271661 0.266071 0.284547 0.282366 0.271192 0.281862 0.304844 0.254596 0.271515 0.295141 1.00000 -6.35478959e+00 -2.44050959e-01 8.25495158e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -16.1523 -0.6203 0.2098 16.1655 -39.1395 -77.9811 -87.4057 -10.3333 -1.8642 1.0304 29.0360 -9.8057 -19.2303 -10.3333 -1.8642 1.0304 -205.2097 -29.9001 -0.2944 -25.9416 18.3110 3.8882 -7.7372 7.4796 -5.2418 -2.1718 -3380.7234 -794.0740 -308.6714 -77.7681 9.0220 -6.5874 -18.7049 28.5408 -31.9208 -768.9898 -688.8943 -205.8236 -6.5676 3.9766 13.0228 0 -855.2158855 8.531E-9 3.451E-5 21.5875212,-7.2902704,-14.2972508,-7.682588,-1.3860235,0.7660807 C01 [X(C11H13F3N1O1)] -6.3634572 -0.3069651 0.0552899 @ 0.000009606 0.000060054 -0.000052141 -0.000009024 -0.000035966 -0.000086312 0.000045695 0.000039313 0.000022639 -0.000005025 0.000058015 -0.000073684 -0.000011740 0.000008454 -0.000003304 -0.000050060 -0.000006999 -0.000034493 0.000029504 -0.000019276 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AuxInfo=1/0/N:7,8,9,13,14,11,10,12,6,15,16,1,2,3,5,4/E:(1,2,3)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29FFFO1N4C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s10;s11;s12s13;s4s12;s1s2s3s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000005492 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.1190095999999 1 1 AuxInfo=1/0/N:7,8,9,13,14,11,10,12,6,15,16,1,2,3,5,4/E:(1,2,3)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29FFFO1N4C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s10;s11;s12s13;s4s12;s1s2s3s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-510.inp" -scrdir="/scratch/" chk=000005492-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005492 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 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 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| 0.000178 0.000055 0.054613 0.014778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.306986e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.4997407332 186 436 186 60 60 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 29 29 29 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 0 219.1190095999999 AuxInfo=1/0/N:7,8,9,13,14,11,10,12,6,15,16,1,2,3,5,4/E:(1,2,3)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29FFFO1N4C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s10;s11;s12s13;s4s12;s1s2s3s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280654 0.000000 2.270185 2.269580 0.000000 3.401887 3.399209 2.704367 0.000000 6.783728 6.776544 7.466465 5.166019 0.000000 5.355865 5.351574 6.201723 4.201000 1.530861 0.000000 7.399298 7.773595 8.372918 6.156833 1.537933 2.505717 0.000000 7.780209 7.398437 8.385468 6.178398 1.538015 2.506521 2.515918 0.000000 7.121828 7.106007 7.404864 4.824471 1.530820 2.547612 2.477954 2.478103 0.000000 4.376259 4.369772 4.921025 2.801404 2.549792 1.399686 3.587805 3.597565 2.845929 0.000000 5.362025 5.364244 6.593366 5.067395 2.531572 1.417649 3.043069 3.034976 3.856793 2.450440 0.000000 3.054453 3.054453 3.816750 2.417770 3.853006 2.439049 4.756625 4.765106 4.267196 1.422556 2.829359 0.000000 4.357120 4.365737 5.817830 4.861157 3.828846 2.438804 4.349661 4.344670 4.985472 2.824583 1.408953 2.443421 0.000000 3.046027 3.056211 4.407812 3.713401 4.354314 2.823773 5.067774 5.069687 5.160897 2.459789 2.452339 1.416506 1.412489 0.000000 2.449411 2.447796 2.447921 1.250849 5.020305 3.772310 5.963751 5.977408 5.058243 2.473215 4.326237 1.499760 3.851779 2.578897 0.000000 1.418821 1.418157 1.381607 2.431769 6.433660 5.063128 7.309325 7.317412 6.597490 3.899117 5.301028 2.625561 4.452003 3.039632 1.562723 0.000000 6.945552 7.611423 7.965978 5.788121 2.157292 2.724778 1.099913 3.464265 2.712983 3.489621 3.355058 4.571689 4.459748 4.979382 5.646168 6.968258 0.000000 8.438936 8.762663 9.299886 6.954207 2.158714 3.455929 1.100817 2.730953 2.669840 4.484381 4.051160 5.744032 5.401162 6.128780 6.886102 8.289582 1.807731 0.000000 7.492769 7.870764 8.696333 6.702208 2.168772 2.736222 1.098313 2.752489 3.440429 4.004456 2.718479 4.967195 3.994838 4.965732 6.315075 7.526708 1.797363 1.799569 0.000000 7.888221 7.519044 8.726639 6.737272 2.169515 2.748808 2.742225 1.098402 3.440427 4.027053 2.723097 4.992227 4.005796 4.985608 6.344958 7.553048 3.746533 3.069808 2.520685 0.000000 8.767891 8.430043 9.302852 6.962830 2.159097 3.456718 2.742067 1.100974 2.659496 4.486873 4.051567 5.747011 5.402096 6.130714 6.890580 8.290552 3.738628 2.494817 3.102777 1.798988 0.000000 7.609692 6.931148 7.979970 5.823691 2.157523 2.715532 3.464278 1.099875 2.724589 3.499426 3.324989 4.575200 4.432220 4.966055 5.662429 6.971806 4.289319 3.736109 3.748028 1.797592 1.807598 0.000000 7.002661 6.682357 7.002302 4.414051 2.164826 2.801913 3.444061 2.703523 1.099452 2.781263 4.137816 4.119325 5.120980 5.124748 4.744161 6.276494 3.724950 3.677347 4.294497 3.728487 2.988503 2.485645 0.000000 8.208949 8.194492 8.475527 5.858917 2.142037 3.477425 2.668257 2.671561 1.100306 3.936397 4.660681 5.358917 5.898048 6.197950 6.150266 7.694085 3.041143 2.386277 3.665618 3.661686 2.378991 3.062565 1.796650 0.000000 6.695127 6.977325 6.986757 4.387437 2.164948 2.799256 2.705999 3.444320 1.099421 2.768165 4.140511 4.108143 5.121619 5.119956 4.727097 6.265129 2.475160 3.008800 3.724982 4.294757 3.671231 3.732613 1.807186 1.795876 0.000000 4.790258 4.778989 4.908740 2.385716 2.824834 2.205325 3.908478 3.923110 2.496578 1.093584 3.464854 2.146506 3.916595 3.424387 2.585608 4.143151 3.722533 4.634780 4.563999 4.588174 4.637621 3.747867 2.263833 3.575970 2.240666 0.000000 6.358527 6.361673 7.673907 6.141922 2.756986 2.204293 2.923567 2.907437 4.256664 3.452292 1.094966 3.923995 2.159227 3.432529 5.421200 6.365868 3.460983 3.809746 2.260002 2.247731 3.809398 3.419817 4.660133 4.858599 4.666833 4.392983 0.000000 4.824466 4.837676 6.476805 5.836941 4.696522 3.428532 5.048194 5.039679 5.965191 3.918128 2.166014 3.435860 1.093572 2.175305 4.747754 5.095304 5.206590 6.073501 4.488797 4.494632 6.074073 5.171571 6.134685 6.817570 6.137640 5.010129 2.469586 0.000000 2.472372 2.493668 4.058730 4.085973 5.446856 3.916477 6.119206 6.121324 6.225277 3.457370 3.435502 2.191055 2.169161 1.092792 2.842881 2.694709 5.982238 7.192242 5.960158 5.980923 7.194467 5.968532 6.142476 7.274636 6.137372 4.328254 4.320747 2.494577 0.000000 C11H13F3NO(1+) 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 0 219.1190095999999 AuxInfo=1/0/N:7,8,9,13,14,11,10,12,6,15,16,1,2,3,5,4/E:(1,2,3)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29FFFO1N4C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s10;s11;s12s13;s4s12;s1s2s3s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1521810 0.2567082 0.2299241 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= 7503 NPrTT= 38601 LenC2= 6718 LenP2D= 22469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.53D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -854.895099787263 -854.985243521269 -0.090143734006 -855.112975345182 -0.127731823913 -852.260457726751 2.852517618430 -854.882777688199 -2.622319961448 -855.197483238374 -0.314705550174 -855.212715416267 -0.015232177893 -855.215651996019 -0.002936579752 -855.215931463222 -0.000279467204 -855.215940029512 -0.000008566289 -855.215880065429 0.000059964083 -855.215878098643 0.000001966786 -855.215880663214 -0.000002564571 -855.215880637344 0.000000025870 -855.215880686567 -0.000000049223 -855.215880693136 -0.000000006569 -855.215880693302 -0.000000000166 -855.215880693317 -0.000000000015 -855.215880693312 0.000000000005 -855.215880693 19 8.512634101315e+02 -4.257661657004e+03 1.416682625446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510296. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.40D-15 1.11D-09 XBig12= 2.80D+02 1.07D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 1.15D+02 1.96D+00. 87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 4.55D-01 6.99D-02. 87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 2.29D-04 1.71D-03. 56 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 3.61D-08 2.49D-05. 10 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 3.66D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 1.63D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 417 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.875 -5.755 133.370 -0.101 0.020 77.286 271.490 -26.528 294.695 -0.272 0.185 124.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1537.400S 2017-04-14T03:43:51.000+02:00 -24.41829 -24.41826 -24.41754 -18.92215 -14.31062 -10.26698 -10.15551 -10.13583 -10.11696 -10.11685 -10.11676 -10.09086 -10.09063 -10.08733 -10.07618 -10.07513 -1.30645 -1.23132 -1.22605 -1.12068 -1.10667 -0.95773 -0.87599 -0.86262 -0.85107 -0.84663 -0.80401 -0.77901 -0.73691 -0.71342 -0.68516 -0.66794 -0.63691 -0.63460 -0.63203 -0.62947 -0.61075 -0.60097 -0.57647 -0.56465 -0.56154 -0.54703 -0.53957 -0.53110 -0.53051 -0.53003 -0.52615 -0.52550 -0.50708 -0.49845 -0.48881 -0.48703 -0.48332 -0.46968 -0.46882 -0.46602 -0.45670 -0.40403 -0.40023 -0.36719 -0.26377 -0.21345 -0.18240 -0.15040 -0.10853 -0.10100 -0.09973 -0.09225 -0.07753 -0.07191 -0.05717 -0.05634 -0.03934 -0.03117 -0.03081 -0.02153 -0.01820 -0.01740 -0.00263 0.00484 0.01647 0.02154 0.03418 0.05017 0.05123 0.06060 0.06231 0.07747 0.09606 0.10098 0.10920 0.11502 0.12090 0.13405 0.13731 0.14040 0.14542 0.15592 0.15988 0.17635 0.17708 0.19247 0.19454 0.20388 0.20642 0.22286 0.23290 0.24556 0.24664 0.25608 0.26835 0.28551 0.29300 0.29711 0.31499 0.32600 0.35208 0.36088 0.37994 0.39115 0.43178 0.45798 0.45987 0.47526 0.50018 0.51311 0.52094 0.54972 0.56671 0.60303 0.61611 0.66592 0.68202 0.68481 0.69084 0.70005 0.72834 0.74970 0.77077 0.79042 0.80696 0.82448 0.82708 0.84242 0.85317 0.87562 0.89320 0.90219 0.91172 0.93512 0.94031 0.96416 0.98067 0.98236 0.98734 0.98994 1.00362 1.03054 1.04985 1.05928 1.07533 1.11952 1.17235 1.21485 1.34492 1.42795 1.52297 1.65745 1.78861 2.07511 22.11005 22.26215 22.34770 22.35591 22.38709 22.38996 22.41548 22.44691 22.50276 22.56086 22.61931 31.30799 41.37959 52.78173 52.84308 52.94646 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 F F F O N C C C C C C C C C C C H H H H H H H H H H H H H -0.152951 -0.152244 -0.100595 -0.136015 -0.235656 0.537731 -0.553830 -0.553595 -0.594720 -0.453095 -0.325886 0.275601 -0.250079 -0.278663 0.059088 0.308398 0.283773 0.266057 0.272851 0.271650 0.266056 0.284537 0.282381 0.271196 0.281874 0.304860 0.254587 0.271530 0.295157 1.00000 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 F F F O N C C C C C C C C C C C -0.152951 -0.152244 -0.100595 -0.136015 -0.235656 0.537731 0.268851 0.268647 0.240731 -0.148235 -0.071298 0.275601 0.021451 0.016494 0.059088 0.308398 1.00000 -6.35269250e+00 4.83470051e-01 3.05148954e-03 1.63874531e+02 -5.75486819e+00 1.33369691e+02 -1.01184227e-01 2.03268639e-02 7.72864332e+01 -8.2969 -6.5893 -0.0010 -0.0005 -0.0003 7.9252 26.7072 44.4022 57.5881 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6806 44.2504 57.5810 104.8099 134.2952 145.9801 162.5442 193.2400 224.5973 254.1626 264.2660 281.0365 327.9716 330.3692 353.8846 360.6386 367.3380 406.1367 419.3345 436.8643 459.5936 471.4027 538.8306 568.2322 571.2512 624.0084 668.2678 683.1302 730.7620 736.4548 812.9224 813.2524 910.5705 929.5085 930.5325 949.9447 951.2198 991.2874 991.4524 1007.3548 1045.0528 1069.9676 1091.1819 1104.2390 1112.9273 1121.1766 1146.2036 1209.9247 1212.9237 1219.2269 1249.5019 1267.1720 1319.2202 1391.8098 1419.2493 1422.6180 1442.7115 1452.8580 1455.6398 1462.4933 1463.0093 1477.7305 1483.4180 1486.5108 1501.9574 1580.8629 1609.8271 1629.1644 3030.6448 3031.1670 3035.1421 3144.8226 3146.3575 3151.5440 3152.8751 3157.1736 3162.6376 3165.6690 3169.7303 3174.8704 3191.3931 8.2979 3.9049 7.7309 6.6859 2.9191 5.9048 7.3198 1.0663 9.5213 3.1430 1.1573 5.7902 2.8586 1.0654 3.8672 3.9413 6.2215 2.5364 4.7372 11.8162 6.3209 3.4570 3.0993 8.8083 5.1770 11.7250 7.5722 2.3573 7.0247 4.2130 3.4014 1.6867 2.5810 1.5760 2.8516 5.5179 1.5160 5.6007 4.1533 1.6521 1.1915 9.4927 1.5660 1.3030 1.8428 1.6652 4.2322 1.1077 1.8464 1.8088 2.1384 3.9181 1.3093 7.7411 1.1417 1.1351 2.7773 1.0478 1.1853 1.2728 1.0452 1.1227 1.4583 1.0465 1.0617 6.2694 7.4906 9.5217 1.0320 1.0320 1.0331 1.1055 1.1057 1.0925 1.1041 1.1056 1.1059 1.1039 1.0916 1.0931 1.0985 0.0035 0.0045 0.0151 0.0433 0.0310 0.0741 0.1139 0.0235 0.2830 0.1196 0.0476 0.2694 0.1812 0.0685 0.2853 0.3020 0.4946 0.2465 0.4908 1.3287 0.7866 0.4526 0.5302 1.6757 0.9954 2.6900 1.9924 0.6481 2.2102 1.3463 1.3244 0.6573 1.2609 0.8022 1.4548 2.9337 0.8082 3.2426 2.4054 0.9877 0.7667 6.4030 1.0986 0.9361 1.3448 1.2333 3.2759 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