Gaussian 09 GINC-KIMIK2065 CBGUSER 000225548 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 271.01329999999984 0 1 AuxInfo=1/0/N:16,17,11,14,15,10,12,13,9,1,2,7,8,5,6,3,4/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:7.3,8.3,14.1,15.1/rA:33ClClOOO1O1NNCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s1s2s9;s9;s3s5s7;s4s6s8;s3;s4;s14;s15;s10;s11;s11;s11;s7;s8;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28749.inp" -scrdir="/scratch/" chk=000225548.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225548 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 10 10 12 14 13 15 12 13 9 12 22 9 13 23 10 11 18 19 20 21 16 24 25 17 26 27 28 29 30 31 32 33 1.7669 1.7647 1.3768 1.4686 1.3807 1.468 1.2178 1.2118 1.5002 1.3923 1.0227 1.4793 1.3994 1.0273 1.5645 1.5245 1.1271 1.098 1.1063 1.1018 1.5123 1.1045 1.1062 1.5122 1.1065 1.1046 1.0965 1.1016 1.098 1.097 1.0978 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 12 13 9 9 12 9 9 13 7 7 7 8 8 10 1 1 1 2 2 9 9 9 9 19 19 20 3 3 5 4 4 6 3 3 3 16 16 24 4 4 4 17 17 26 14 14 14 28 28 29 15 15 15 31 31 32 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 12 22 22 13 23 23 8 10 11 10 11 11 2 9 18 9 18 18 19 20 21 20 21 21 5 7 7 6 8 8 16 24 25 24 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 116.513 116.5584 121.3058 118.5429 119.6858 123.1305 118.6027 118.2474 107.1174 107.1229 110.8964 109.0403 112.6612 109.8123 107.4377 110.8886 108.7992 109.7628 109.6129 110.2838 112.4069 111.5243 111.6959 106.3998 107.7135 106.7678 124.8929 108.65 126.4192 124.5929 107.0975 128.308 110.0328 108.4183 99.9253 112.9147 113.5448 111.1368 110.1208 99.9031 108.4063 113.5313 112.9081 111.1052 111.522 111.1719 111.6982 107.384 107.7529 107.0809 111.4484 111.743 111.2657 107.6556 107.2777 107.216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 12 12 12 22 22 22 9 9 22 22 13 13 13 23 23 23 9 9 23 23 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 10 10 10 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 7 16 24 25 6 8 17 26 27 8 10 11 8 10 11 3 5 3 5 7 10 11 7 10 11 4 6 4 6 1 2 18 1 2 18 1 2 18 19 20 21 19 20 21 19 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1.5339 179.415 75.0997 -48.834 -165.2005 -2.3652 177.2078 -74.9617 165.3295 49.0128 178.7888 61.9126 -57.9057 -9.0655 -125.9417 114.2399 174.0265 -8.1332 1.9692 179.8094 81.431 -162.9627 -40.7785 -100.1992 15.4071 137.5913 176.4678 -3.9802 -1.9074 177.6445 56.1303 174.6815 -64.4519 -59.4724 59.0787 179.9454 176.6407 -64.8082 56.0584 -178.5928 -59.1926 60.1929 -58.539 60.8611 -179.7533 63.2089 -177.391 -58.0054 170.9261 -69.2622 50.2837 -67.7923 52.0194 171.5653 59.8869 179.6987 -60.7555 -170.9664 -50.4686 69.3427 -59.9086 60.5892 -179.5995 67.7089 -171.7933 -51.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 198 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 33 33 33 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= 10153 NPrTT= 49858 LenC2= 8784 LenP2D= 27174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.01D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00361 0.00426 0.00591 0.00625 0.00664 0.00703 0.00766 0.00997 0.01112 0.01684 0.01902 0.01973 0.02209 0.05042 0.05048 0.05204 0.05557 0.05580 0.05665 0.05731 0.05773 0.05802 0.05859 0.05880 0.05979 0.06174 0.07147 0.07254 0.07736 0.08217 0.11588 0.11613 0.13551 0.13773 0.13878 0.15341 0.15777 0.15944 0.15981 0.16000 0.16001 0.16004 0.16014 0.16022 0.16132 0.16226 0.16385 0.17995 0.20309 0.21184 0.22248 0.23035 0.23317 0.23646 0.24382 0.24845 0.25040 0.25158 0.25595 0.26308 0.27429 0.28255 0.29512 0.30973 0.31126 0.31267 0.31541 0.32988 0.33025 0.33087 0.33181 0.33214 0.33485 0.33520 0.33665 0.33914 0.33945 0.34008 0.34020 0.34078 0.35357 0.35946 0.36810 0.37076 0.43391 0.44119 0.46386 0.48228 0.49728 0.52218 0.86924 0.97641 RFO step: Lambda=-7.61081517D-08. 1 2 0.00107374 0.00000075 0.00000058 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.54873 3.52614 2.64496 2.82199 2.65200 2.82062 2.38888 2.37842 2.81628 2.60133 1.92947 2.76946 2.61353 1.93312 2.95256 2.93180 2.07265 2.08029 2.08031 2.08309 2.89251 2.08661 2.08204 2.89297 2.08182 2.08626 2.09014 2.08412 2.08551 2.08989 2.08566 2.08459 2.01935 2.01939 2.16351 2.05093 2.06415 2.17224 2.06566 2.04522 1.88487 1.87861 1.92372 1.89500 1.96489 1.91442 1.89595 1.94431 1.86062 1.95239 1.87801 1.92898 1.92868 1.88741 1.91550 1.90949 1.91155 1.91099 2.17632 1.90865 2.19799 2.17862 1.89134 2.21317 1.93612 1.89378 1.80434 1.94385 1.95712 1.92305 1.93732 1.80468 1.89356 1.95659 1.94352 1.92265 1.91409 1.93269 1.93605 1.88783 1.88931 1.90270 1.91381 1.93662 1.93395 1.88823 1.88621 1.90374 0.02684 -3.13588 1.49366 -0.64699 -2.68859 -0.05304 3.07765 -1.50009 2.68199 0.64077 3.07511 1.03225 -1.05505 -0.17137 -2.21423 1.98166 3.05485 -0.10820 0.01888 3.13902 1.22201 -3.02894 -0.90581 -1.90649 0.12575 2.24888 3.06674 -0.08603 -0.08781 3.04261 1.04877 -3.10859 -1.01636 -0.98748 1.13834 -3.05261 -3.14122 -1.01539 1.07684 -3.09987 -1.01029 1.07340 -0.99420 1.09538 -3.10412 1.11787 -3.07574 -0.99205 3.05315 -1.14794 0.96712 -1.11867 0.96343 3.07849 1.04551 3.12761 -1.04052 -3.05064 -0.96576 1.15185 -1.04215 1.04272 -3.12285 1.12086 -3.07745 -0.95983 0.00001 0.00004 -0.00002 0.00000 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0.00021 0.00016 -0.00007 -0.00006 -0.00008 -0.00025 -0.00032 0.00059 0.00061 0.00061 -0.00016 -0.00027 -0.00031 -0.00051 -0.00062 -0.00066 0.00002 -0.00003 0.00038 0.00033 -0.00019 -0.00009 -0.00002 -0.00012 -0.00003 0.00005 0.00003 -0.00004 -0.00004 -0.00011 0.00008 0.00008 -0.00003 0.00001 0.00000 -0.00011 0.00002 0.00002 -0.00010 0.00015 0.00015 0.00011 0.00005 0.00004 0.00001 0.00013 0.00012 0.00009 -0.00034 -0.00031 -0.00031 -0.00035 -0.00032 -0.00032 -0.00031 -0.00028 -0.00028 0.00018 0.00014 0.00018 0.00014 0.00010 0.00013 0.00017 0.00012 0.00016 -0.00003 0.00015 -0.00002 0.00000 -0.00008 0.00000 -0.00004 -0.00006 0.00020 0.00006 -0.00002 -0.00011 0.00004 -0.00002 -0.00017 0.00004 -0.00006 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00004 0.00001 0.00003 0.00005 -0.00004 -0.00001 0.00003 -0.00013 0.00001 -0.00008 0.00005 0.00003 -0.00015 0.00018 0.00008 -0.00012 -0.00013 0.00014 -0.00002 0.00002 0.00007 -0.00016 0.00001 0.00010 0.00007 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00005 0.00005 0.00014 -0.00002 -0.00012 -0.00010 0.00002 0.00007 0.00002 0.00003 -0.00004 -0.00003 0.00006 0.00001 -0.00001 0.00002 -0.00006 0.00016 -0.00001 -0.00006 -0.00004 0.00003 -0.00008 0.00006 0.00000 0.00006 0.00003 -0.00008 -0.00008 -0.00008 -0.00008 0.00031 0.00033 0.00033 -0.00004 -0.00007 -0.00017 -0.00019 -0.00016 -0.00023 -0.00011 -0.00044 -0.00128 -0.00116 -0.00149 -0.00049 -0.00049 0.00058 0.00058 -0.00087 -0.00080 -0.00079 -0.00073 -0.00066 -0.00065 -0.00019 -0.00022 -0.00033 -0.00036 -0.00029 -0.00042 -0.00045 -0.00015 -0.00029 -0.00031 0.00000 -0.00013 -0.00016 0.00015 0.00018 0.00015 -0.00006 -0.00004 -0.00007 -0.00021 -0.00018 -0.00021 -0.00024 -0.00019 -0.00034 -0.00027 -0.00022 -0.00037 -0.00029 -0.00023 -0.00038 -0.00025 -0.00018 -0.00024 -0.00020 -0.00013 -0.00019 -0.00026 -0.00019 -0.00025 -0.00015 0.00031 -0.00004 -0.00001 -0.00010 -0.00001 -0.00005 -0.00006 0.00029 0.00005 -0.00001 -0.00011 0.00002 -0.00002 -0.00025 0.00005 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00003 0.00001 0.00002 0.00004 0.00000 0.00001 0.00003 -0.00016 0.00001 -0.00015 0.00003 0.00012 -0.00013 0.00023 -0.00002 -0.00006 -0.00020 0.00020 -0.00005 0.00009 0.00010 -0.00020 -0.00007 0.00013 0.00008 -0.00004 0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00008 0.00012 0.00003 -0.00015 -0.00010 0.00001 0.00005 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00017 0.00001 -0.00007 -0.00003 0.00000 -0.00008 0.00005 0.00000 0.00007 0.00000 -0.00007 -0.00005 0.00013 0.00008 0.00024 0.00027 0.00025 -0.00030 -0.00039 0.00042 0.00042 0.00046 -0.00039 -0.00038 -0.00074 -0.00180 -0.00178 -0.00215 -0.00047 -0.00052 0.00096 0.00090 -0.00106 -0.00089 -0.00081 -0.00085 -0.00068 -0.00060 -0.00016 -0.00026 -0.00037 -0.00047 -0.00021 -0.00034 -0.00048 -0.00015 -0.00028 -0.00042 0.00002 -0.00012 -0.00026 0.00031 0.00032 0.00026 -0.00001 0.00001 -0.00005 -0.00008 -0.00006 -0.00012 -0.00058 -0.00050 -0.00065 -0.00062 -0.00054 -0.00069 -0.00059 -0.00051 -0.00066 -0.00007 -0.00004 -0.00006 -0.00007 -0.00003 -0.00005 -0.00010 -0.00006 -0.00009 3.54858 3.52645 2.64492 2.82198 2.65190 2.82062 2.38884 2.37836 2.81657 2.60138 1.92946 2.76935 2.61354 1.93309 2.95231 2.93186 2.07259 2.08031 2.08033 2.08309 2.89251 2.08661 2.08201 2.89295 2.08181 2.08626 2.09013 2.08416 2.08554 2.08990 2.08569 2.08462 2.01934 2.01940 2.16354 2.05077 2.06415 2.17209 2.06568 2.04534 1.88474 1.87884 1.92369 1.89495 1.96469 1.91462 1.89590 1.94440 1.86072 1.95219 1.87794 1.92911 1.92876 1.88737 1.91551 1.90949 1.91155 1.91096 2.17629 1.90861 2.19807 2.17874 1.89137 2.21302 1.93602 1.89379 1.80439 1.94387 1.95714 1.92304 1.93735 1.80468 1.89356 1.95657 1.94354 1.92262 1.91426 1.93269 1.93598 1.88781 1.88931 1.90262 1.91386 1.93662 1.93401 1.88823 1.88614 1.90369 0.02697 -3.13580 1.49390 -0.64672 -2.68834 -0.05334 3.07726 -1.49968 2.68241 0.64123 3.07472 1.03187 -1.05579 -0.17316 -2.21602 1.97951 3.05438 -0.10873 0.01984 3.13992 1.22096 -3.02983 -0.90662 -1.90734 0.12506 2.24827 3.06657 -0.08629 -0.08818 3.04214 1.04857 -3.10893 -1.01684 -0.98763 1.13806 -3.05303 -3.14120 -1.01551 1.07658 -3.09956 -1.00997 1.07366 -0.99421 1.09538 -3.10417 1.11779 -3.07581 -0.99217 3.05257 -1.14843 0.96647 -1.11929 0.96289 3.07780 1.04492 3.12710 -1.04118 -3.05071 -0.96580 1.15180 -1.04222 1.04269 -3.12290 1.12077 -3.07751 -0.95992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000017 0.003405 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.729976e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 10 10 12 14 13 15 12 13 9 12 22 9 13 23 10 11 18 19 20 21 16 24 25 17 26 27 28 29 30 31 32 33 1.8779 1.866 1.3997 1.4933 1.4034 1.4926 1.2641 1.2586 1.4903 1.3766 1.021 1.4655 1.383 1.023 1.5624 1.5514 1.0968 1.1008 1.1009 1.1023 1.5306 1.1042 1.1018 1.5309 1.1017 1.104 1.1061 1.1029 1.1036 1.1059 1.1037 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 12 13 9 9 12 9 9 13 7 7 7 8 8 10 1 1 1 2 2 9 9 9 9 19 19 20 3 3 5 4 4 6 3 3 3 16 16 24 4 4 4 17 17 26 14 14 14 28 28 29 15 15 15 31 31 32 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 12 22 22 13 23 23 8 10 11 10 11 11 2 9 18 9 18 18 19 20 21 20 21 21 5 7 7 6 8 8 16 24 25 24 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 115.7001 115.7024 123.96 117.5097 118.267 124.4602 118.3533 117.1825 107.995 107.6367 110.2208 108.5757 112.5801 109.6881 108.6299 111.4008 106.6055 111.8639 107.6021 110.5222 110.5052 108.1407 109.75 109.4058 109.524 109.4917 124.6941 109.3578 125.9358 124.8258 108.3657 126.8052 110.9314 108.5056 103.3813 111.3746 112.1347 110.1825 111.0002 103.4005 108.4931 112.1043 111.3556 110.1597 109.6693 110.7347 110.9274 108.1649 108.2493 109.0168 109.6533 110.9603 110.807 108.1877 108.0717 109.0764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 15 15 13 13 13 12 12 12 22 22 22 9 9 22 22 13 13 13 23 23 23 9 9 23 23 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 10 10 10 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 7 16 24 25 6 8 17 26 27 8 10 11 8 10 11 3 5 3 5 7 10 11 7 10 11 4 6 4 6 1 2 18 1 2 18 1 2 18 19 20 21 19 20 21 19 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 1.5378 -179.6728 85.5806 -37.0699 -154.0447 -3.0389 176.3366 -85.9491 153.6664 36.7136 176.191 59.1434 -60.4498 -9.8186 -126.8662 113.5407 175.0299 -6.1995 1.0818 179.8524 70.0162 -173.5456 -51.8992 -109.2336 7.2047 128.8511 175.7111 -4.9292 -5.0312 174.3286 60.0902 -178.1092 -58.233 -56.5785 65.2221 -174.9017 -179.9784 -58.1778 61.6984 -177.6093 -57.8856 61.5011 -56.9633 62.7604 -177.8528 64.0492 -176.2271 -56.8403 174.9325 -65.7719 55.4119 -64.0952 55.2004 176.3842 59.9034 179.199 -59.6172 -174.7885 -55.3341 65.9963 -59.711 59.7434 -178.9261 64.2208 -176.3248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.01329999999984 AuxInfo=1/0/N:16,17,11,14,15,10,12,13,9,1,2,7,8,5,6,3,4/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:7.3,8.3,14.1,15.1/rA:33ClClOOO1O1NNCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s1s2s9;s9;s3s5s7;s4s6s8;s3;s4;s14;s15;s10;s11;s11;s11;s7;s8;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846976 0.000000 4.503959 6.002076 0.000000 4.968890 4.753655 6.326559 0.000000 3.858714 4.534388 2.301448 6.446187 0.000000 5.325243 4.952231 5.128731 2.296615 5.244985 0.000000 3.015384 4.041176 2.249447 4.320449 2.331210 3.399997 0.000000 3.082606 3.052332 4.616447 2.236229 4.330322 2.351384 2.396946 0.000000 2.746130 2.725667 3.673411 3.656702 2.914826 2.973972 1.500244 1.479265 0.000000 1.766944 1.764744 4.280793 4.650987 2.992522 4.450602 2.465898 2.479125 1.564541 0.000000 4.106182 3.155811 4.244268 4.248718 3.095537 2.921242 2.491284 2.500036 1.524530 2.527619 0.000000 3.617836 4.711940 1.376793 5.694109 1.217755 4.530411 1.392286 3.721183 2.521878 3.030088 3.049922 0.000000 4.454714 4.195956 5.203445 1.380696 5.217722 1.211763 3.184523 1.399395 2.531664 3.802909 2.978741 4.499610 0.000000 5.559335 7.040929 1.468639 7.779573 2.747338 6.464252 3.615670 6.011249 4.928591 5.328625 5.298941 2.420272 6.620180 0.000000 6.416332 6.118879 7.295150 1.468032 7.610617 2.743657 5.468978 3.607907 4.932994 6.058107 5.289529 6.801854 2.423621 8.731038 0.000000 6.578120 7.563085 2.442426 8.266113 3.127585 6.598131 4.268868 6.566152 5.405719 5.979107 5.351280 3.066408 6.994543 1.512259 9.097258 0.000000 6.883899 7.101547 7.054549 2.443223 7.820007 3.130133 5.582880 4.241275 5.450207 6.701062 5.915893 6.848069 3.069271 8.457399 1.512235 8.848801 0.000000 2.382427 2.391639 4.075183 5.674780 2.306100 5.157657 2.758875 3.460166 2.222777 1.127089 2.755419 2.770828 4.697510 4.860142 7.040404 5.428276 7.623760 0.000000 4.478831 2.773788 5.320740 4.267666 3.998295 3.237814 3.461301 2.786129 2.192225 2.822671 1.097972 4.083788 3.187757 6.357977 5.276846 6.381884 6.151621 3.144347 0.000000 4.926669 4.158053 4.305736 4.094904 3.625562 2.257945 2.761307 2.793943 2.187593 3.508150 1.106260 3.358864 2.752689 5.381788 4.885145 5.262246 5.372803 3.775222 1.765003 0.000000 4.402704 3.551610 4.030246 5.329108 2.451760 3.894327 2.769814 3.459105 2.186354 2.771274 1.101819 2.790839 4.038933 4.827196 6.368440 4.731244 6.918492 2.529833 1.776432 1.772317 0.000000 3.446796 4.738186 2.376041 3.984102 3.219359 3.194967 1.022677 2.484854 2.182383 3.258800 3.209459 2.096340 2.985139 3.843984 5.011016 4.577287 4.893353 3.709447 4.138565 3.217059 3.648745 0.000000 2.678164 2.893592 5.186901 2.329026 4.892319 3.224136 3.024563 1.027296 2.167618 2.566421 3.348432 4.317598 2.091509 6.573664 3.795536 7.287767 4.500556 3.671444 3.483528 3.783704 4.240369 3.060804 0.000000 5.282764 6.829777 2.098047 8.198317 2.568760 7.039158 3.905294 6.258662 5.073622 5.142093 5.508537 2.613800 7.060129 1.104487 9.273922 2.192599 9.121984 4.518092 6.498398 5.797440 4.935615 4.308719 6.715421 0.000000 6.088682 7.847550 1.985111 8.163140 3.765286 6.952620 4.219505 6.561509 5.647203 6.098846 6.157573 3.236001 7.097086 1.106213 9.042079 2.201625 8.597917 5.741074 7.236387 6.161825 5.798940 4.203042 7.069565 1.823390 0.000000 6.776801 6.416078 8.172583 1.984490 8.415526 3.760707 6.267396 4.209131 5.627958 6.564224 6.073200 7.636443 3.239838 9.627755 1.106505 10.074441 2.201666 7.611523 5.940904 5.793180 7.170436 5.830486 4.149631 10.109792 9.929324 0.000000 6.915714 6.233823 7.555916 2.097428 7.701235 2.563846 5.729629 3.920970 5.080394 6.282041 5.110177 6.987906 2.617388 8.943077 1.104569 9.134297 2.192561 7.189159 4.986183 4.586372 6.170481 5.391221 4.293180 9.511609 9.337299 1.823352 0.000000 7.494664 8.525439 3.401325 9.358708 4.016897 7.674608 5.334614 7.651666 6.467815 6.948287 6.382946 4.086727 8.090045 2.169329 10.174902 1.096533 9.884427 6.313521 7.387387 6.304064 5.690735 5.632859 8.354236 2.605393 2.565877 11.158215 10.204606 0.000000 6.354082 6.967755 2.789061 8.104522 2.594655 6.374677 4.125881 6.297530 5.012893 5.509047 4.735238 2.891444 6.776724 2.168819 8.986969 1.101595 8.914678 4.853927 5.691761 4.731576 3.964028 4.646451 7.050912 2.506056 3.114335 9.952768 8.935551 1.771354 0.000000 6.959550 7.853237 2.647338 7.952810 3.689301 6.147769 4.319211 6.481294 5.472272 6.306287 5.336828 3.368890 6.691622 2.172643 8.631735 1.098013 8.276317 5.909688 6.380867 5.024225 4.860176 4.454623 7.281014 3.105387 2.574585 9.655668 8.624648 1.772640 1.769095 0.000000 7.970897 8.115383 8.020256 3.401596 8.851390 4.019078 6.639117 5.311088 6.513725 7.780019 6.885953 7.873386 4.089571 9.391248 2.168727 9.720970 1.096970 8.699857 7.075737 6.269230 7.884866 5.931877 5.558125 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4.304560 6.755381 0.000000 6.150773 7.941561 2.050729 8.200364 3.773537 6.778299 4.288089 6.617657 5.707649 6.110105 6.275555 3.273808 7.060618 1.101767 8.995929 2.197182 8.694261 5.684127 7.349766 6.260038 5.911098 4.285204 7.177827 1.809023 0.000000 6.865679 6.700579 8.153398 2.050292 8.491730 3.771306 6.294823 4.288967 5.677658 6.649436 6.102092 7.648639 3.275653 9.631984 1.101654 10.100159 2.196936 7.666772 5.949879 5.769884 7.198559 5.830246 4.267512 10.107143 10.007051 0.000000 6.869370 6.599584 7.179859 2.119447 7.597579 2.449356 5.489053 3.894094 5.025769 6.304157 5.153669 6.741748 2.565554 8.597115 1.103999 8.843936 2.189377 7.185561 5.156202 4.553495 6.204332 5.024076 4.303940 9.170916 9.030489 1.808526 0.000000 7.705191 8.716422 3.443894 9.429484 4.162149 7.571566 5.417175 7.752277 6.602193 7.090642 6.578523 4.194255 8.112116 2.169312 10.162623 1.106052 10.076819 6.452549 7.614514 6.457957 5.922955 5.671022 8.491982 2.553630 2.536473 11.201691 9.939458 0.000000 6.702225 7.249695 2.802432 8.129541 2.886766 6.207584 4.194366 6.387537 5.166790 5.756275 4.911684 3.038932 6.756029 2.180486 8.913254 1.102868 9.046374 5.151659 5.915562 4.795252 4.215359 4.623994 7.192131 2.511861 3.109425 9.915753 8.621092 1.788922 0.000000 7.277026 8.253297 2.723794 8.119231 4.038959 6.137447 4.528775 6.716826 5.771439 6.611988 5.744079 3.620263 6.826468 2.183474 8.686499 1.103603 8.535077 6.220892 6.818170 5.381187 5.332479 4.561365 7.545260 3.106706 2.552530 9.756749 8.408874 1.790471 1.796511 0.000000 7.843113 8.393214 7.983267 3.443795 8.989327 4.183729 6.684129 5.399148 6.623479 7.821756 7.155673 7.913059 4.200307 9.391200 2.169228 9.803840 1.105924 8.728771 7.356634 6.577302 8.158486 5.907994 5.593815 10.085428 9.537465 2.534662 2.553998 10.852905 9.854546 9.240034 0.000000 6.453256 7.399959 7.246907 2.724857 8.201614 4.063559 5.849525 4.492940 5.794304 6.762209 6.665869 7.124663 3.628343 8.697125 2.184167 9.365931 1.103685 7.713482 6.899270 6.327406 7.652456 5.074123 4.447027 9.271268 8.804597 2.553565 3.106902 10.413338 9.460555 8.957601 1.789737 0.000000 6.522804 7.351173 6.206895 2.806435 7.337655 2.921663 5.043287 4.171590 5.215067 6.480754 5.854452 6.211745 3.049684 7.608280 2.181803 8.060596 1.103116 7.295222 6.262018 5.282176 6.772871 4.201679 4.533155 8.313995 7.752598 3.110092 2.511699 9.106755 8.154363 7.529480 1.787965 1.797445 0.000000 0.3840807 0.2421108 0.1782344 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 49858 LenC2= 8742 LenP2D= 26947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.04D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1681.57484895502 -1681.47983315215 0.095015802868 -1681.82738923906 -0.347556086903 -1681.83889170040 -0.011502461344 -1681.98132528593 -0.142433585525 -1681.98570799045 -0.004382704522 -1681.98601416215 -0.000306171704 -1681.98610962421 -0.000095462063 -1681.98626223447 -0.000152610251 -1681.98626176120 0.000000473263 -1681.98626265774 -0.000000896540 -1681.98626273962 -0.000000081878 -1681.98626280248 -0.000000062855 -1681.98626280567 -0.000000003196 -1681.98626280575 -0.000000000073 -1681.98626280576 -0.000000000019 -1681.98626281 16 1.676781700722e+03 -7.165286234345e+03 2.208723615499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98640050e-01 -7.55420963e-01 5.40956421e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002646102 0.013960918 0.047029973 0.021523220 0.028196804 -0.034189698 0.010003213 -0.007129676 0.010110686 0.003874707 0.014928021 0.006296110 -0.037199486 0.032834558 -0.041378869 -0.016373075 -0.055912685 -0.030086220 -0.005270858 0.000682279 -0.009949222 -0.007897599 -0.004035882 -0.005186777 0.002557012 -0.006560818 0.014402918 -0.029174058 -0.027698230 -0.017313527 -0.003208699 -0.012030215 -0.017835082 0.049055094 -0.021216134 0.035545465 0.000553302 0.058466688 0.027263679 0.000626090 -0.001280555 0.011268660 0.007521454 0.008534302 -0.001637351 -0.004295908 -0.003417704 -0.010921490 -0.002857830 -0.010942838 0.004704931 0.017652664 -0.003845487 0.005169649 0.002492730 0.004133858 0.000620200 -0.000079099 0.003827424 0.004969716 -0.001340159 0.003098589 0.003285892 -0.001741964 0.001731027 -0.001546677 -0.000567010 -0.004393148 -0.001746514 -0.002770714 -0.001355206 0.000036406 -0.008005292 0.000890816 -0.003050950 0.002584937 -0.008052304 -0.002094858 0.002339521 -0.001997446 0.000713578 -0.005737614 -0.001251581 0.002071636 -0.000342544 0.002229494 0.000102896 0.002588857 -0.003541324 0.002981249 0.005276358 -0.002567170 -0.000823257 0.001577598 0.003962910 0.003398922 -0.000718748 -0.000249285 -0.002212075 0.058466688 0.016314501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1682.00877735232 -1682.00885579667 -0.000078444348 -1682.00885485750 0.000000939162 -1682.00885633932 -0.000001481822 -1682.00885644308 -0.000000103751 -1682.00885647533 -0.000000032250 -1682.00885647598 -0.000000000652 -1682.00885647603 -0.000000000056 -1682.00885647603 0.000000000001 -1682.00885648 9 1.675928975919e+03 -7.109627824269e+03 2.181342311801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717125 -100.715576 -18.806782 -18.804355 -18.758142 -18.754919 -14.047181 -14.041956 -10.058661 -10.054809 -10.033095 -10.026748 -9.961027 -9.958570 -9.897627 -9.896097 -9.893749 -9.195923 -9.194286 -7.022055 -7.020290 -7.007948 -7.007524 -7.006296 -7.006094 -1.017417 -1.013499 -0.936820 -0.932752 -0.905122 -0.843378 -0.820830 -0.755994 -0.726148 -0.699246 -0.688673 -0.631470 -0.610401 -0.601188 -0.565721 -0.550884 -0.525059 -0.508257 -0.489750 -0.470639 -0.442961 -0.432156 -0.427220 -0.425625 -0.416186 -0.403685 -0.402420 -0.396001 -0.394099 -0.378638 -0.366225 -0.359605 -0.353895 -0.350384 -0.345695 -0.343558 -0.333307 -0.329544 -0.302443 -0.299428 -0.294104 -0.287386 -0.279150 -0.270445 -0.257616 -0.254217 -0.245907 -0.240158 -0.236951 -0.231718 -0.067085 -0.038726 -0.022669 -0.017775 0.040198 0.049685 0.065764 0.071699 0.087621 0.092969 0.097628 0.102544 0.106687 0.119678 0.126847 0.135677 0.138664 0.144458 0.152352 0.153048 0.162357 0.164887 0.169638 0.178447 0.182444 0.185812 0.191825 0.195271 0.197214 0.200245 0.241249 0.246139 0.248656 0.251844 0.255117 0.258880 0.267411 0.275363 0.281825 0.283943 0.293091 0.301394 0.308692 0.316526 0.322230 0.335094 0.344820 0.357859 0.364992 0.372987 0.379576 0.381914 0.408157 0.416005 0.433941 0.439276 0.457219 0.468402 0.471577 0.490563 0.514912 0.545390 0.565936 0.586321 0.591157 0.602129 0.606920 0.612671 0.657926 0.685023 0.700953 0.710605 0.718211 0.745756 0.754305 0.765606 0.779157 0.796711 0.803923 0.806226 0.822457 0.831505 0.839350 0.846513 0.871318 0.882886 0.899763 0.906204 0.923077 0.925353 0.945253 0.970467 0.992998 0.998645 1.019809 1.028298 1.070481 1.073337 1.081022 1.088401 1.091488 1.105278 1.117419 1.131798 1.154335 1.177952 1.195505 1.209313 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-0.02975 -0.00553 -0.05664 0.03698 0.04194 -0.00376 -0.14548 0.00075 -0.00231 -0.04206 0.00206 0.02622 -0.01246 0.02159 -0.00710 -0.00239 0.00247 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74385 1.22400 0.97454 1.01141 1.08866 0.91969 1.80238 1.80136 1.78323 0.22750 0.22748 0.22927 0.91683 0.90498 0.67031 0.95128 0.93819 0.56352 0.74385 1.22400 0.97458 1.01127 1.08983 0.91829 1.79852 1.79363 1.79485 0.22776 0.22814 0.22810 0.86852 0.80596 0.82084 0.86274 0.78842 0.78533 1.13238 0.85934 0.94832 0.89294 1.05883 1.16719 1.19578 0.27515 0.37104 0.39522 1.13238 0.85934 0.94819 0.89354 0.99123 1.16159 1.26792 0.18980 0.38457 0.47071 1.13250 0.85922 0.96924 0.86168 1.18738 1.10881 1.09232 0.35898 0.36929 0.37104 1.13251 0.85919 0.97197 0.85702 1.25467 1.06068 1.07040 0.42597 0.26440 0.38600 1.15911 0.83113 0.81831 0.73337 0.95292 1.08024 1.09058 0.09176 0.32579 0.32248 1.15906 0.83121 0.81449 0.72800 0.96230 1.00960 1.16675 0.13255 0.17887 0.43090 1.17452 0.81403 0.74401 0.43546 0.76614 0.83441 0.89132 -0.01184 -0.07320 0.03569 1.17470 0.81372 0.72393 0.95564 0.96777 0.80822 0.69336 0.33515 0.11519 0.11184 1.17420 0.81428 0.72313 0.71218 0.95076 0.95072 0.82620 0.20314 0.21847 0.11156 1.17451 0.81434 0.80253 0.13203 0.86760 0.80300 0.80082 0.06364 0.09996 0.11729 1.17452 0.81433 0.80123 0.13805 0.81684 0.86456 0.78887 0.08091 0.09404 0.14742 1.17445 0.81419 0.75142 0.60458 0.66418 0.95992 0.94646 0.05980 0.13282 0.14731 1.17445 0.81420 0.75112 0.60401 0.82582 0.80035 0.94549 0.12423 0.09830 0.11647 1.17423 0.81440 0.72817 0.67271 0.91752 0.90238 0.89842 0.20200 0.17692 0.17430 1.17423 0.81440 0.72815 0.67220 0.93276 0.90720 0.87801 0.23085 0.18483 0.13910 0.49851 0.10719 0.50714 0.25477 0.50316 0.22168 0.50576 0.23809 0.48327 0.16338 0.48150 0.16841 0.51032 0.25306 0.51605 0.26071 0.51590 0.25896 0.51026 0.25192 0.50698 0.27664 0.50814 0.24321 0.50846 0.26317 0.50688 0.27412 0.50852 0.26379 0.50844 0.24686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.021518 0.035365 -0.296179 -0.299257 -0.310459 -0.282828 -0.405707 -0.413748 0.389467 -0.699502 -0.684645 0.324293 0.279237 -0.255144 -0.254416 -0.661038 -0.661735 0.394302 0.238092 0.275161 0.256151 0.353350 0.350091 0.236623 0.223246 0.225146 0.237822 0.216382 0.248649 0.228365 0.219003 0.227697 0.244697 0.00000 3.88911415e-01 -8.30540439e-01 4.59768836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9885 -2.1110 1.1686 2.6075 -97.4039 -121.4496 -114.7632 2.3957 -1.7640 -3.4524 13.8017 -10.2440 -3.5576 2.3957 -1.7640 -3.4524 7.1769 -154.3579 16.4113 -11.7553 -102.8582 32.3193 -10.4950 -45.1748 12.1723 -0.2610 -4100.7251 -2719.7443 -870.2350 -35.8214 8.0093 -15.3672 168.6159 104.9808 179.7282 -1135.6232 -913.6936 -592.5250 30.1759 41.4947 7.3409 0 -1682.0088565 8.724E-9 2.886E-5 10.2611967,-7.6161778,-2.6450189,1.7811763,-1.3115008,-2.5667744 C01 [X(C9H16Cl2N2O4)] 0.3889114 -0.8305404 0.4597688 @ 0.000008802 0.000000566 0.000012692 0.000025965 0.000024082 -0.000017123 0.000019722 -0.000000742 -0.000012569 -0.000032267 0.000009505 0.000002545 0.000006632 -0.000021579 0.000037752 0.000012884 0.000079775 0.000035417 0.000009205 -0.000063507 0.000088950 -0.000072536 0.000045750 0.000004908 0.000033830 0.000090675 -0.000044678 -0.000024626 -0.000043069 0.000009732 0.000017904 -0.000012929 -0.000001678 -0.000070631 0.000002304 -0.000034677 0.000045030 -0.000127590 -0.000046782 0.000014561 0.000000608 0.000019280 -0.000001596 0.000014668 0.000008188 -0.000024137 0.000012734 0.000029222 0.000021703 0.000011680 -0.000034136 0.000028587 0.000002630 0.000004764 0.000004466 0.000002384 -0.000010204 0.000000320 0.000004308 -0.000000633 0.000002553 0.000005397 0.000003064 0.000002628 0.000008234 -0.000017197 -0.000006687 -0.000014751 0.000001067 -0.000002045 0.000006464 0.000003402 -0.000009777 0.000012226 -0.000011665 -0.000004767 -0.000015523 -0.000004556 0.000004478 -0.000001256 -0.000008367 -0.000003350 -0.000005193 -0.000011675 0.000000903 0.000006578 -0.000020118 0.000016681 -0.000009029 -0.000005318 -0.000004407 -0.000015805 -0.000001284 -0.000003531 0.000004735 0.000012667 -0.000016497 -0.000014329 0.000009009 271.01329999999984 AuxInfo=1/0/N:16,17,11,14,15,10,12,13,9,1,2,7,8,5,6,3,4/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:7.3,8.3,14.1,15.1/rA:33ClClOOO1O1NNCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s1s2s9;s9;s3s5s7;s4s6s8;s3;s4;s14;s15;s10;s11;s11;s11;s7;s8;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000225548 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H16Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.01329999999984 0 1 AuxInfo=1/0/N:16,17,11,14,15,10,12,13,9,1,2,7,8,5,6,3,4/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:7.3,8.3,14.1,15.1/rA:33ClClOOO1O1NNCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s1s2s9;s9;s3s5s7;s4s6s8;s3;s4;s14;s15;s10;s11;s11;s11;s7;s8;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18526.inp" -scrdir="/scratch/" chk=000225548-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 000225548 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000257 0.000069 0.077951 0.023065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.658271e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.3477165848 218 496 218 75 75 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.01329999999984 AuxInfo=1/0/N:16,17,11,14,15,10,12,13,9,1,2,7,8,5,6,3,4/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:7.3,8.3,14.1,15.1/rA:33ClClOOO1O1NNCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s1s2s9;s9;s3s5s7;s4s6s8;s3;s4;s14;s15;s10;s11;s11;s11;s7;s8;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040904 0.000000 4.631700 6.125562 0.000000 4.931021 4.972642 6.284010 0.000000 4.001454 4.581508 2.360362 6.495206 0.000000 5.298817 5.246865 4.855746 2.360286 5.212869 0.000000 3.143773 4.155750 2.265222 4.307591 2.352769 3.206510 0.000000 3.111233 3.214559 4.616129 2.259488 4.361297 2.362728 2.391300 0.000000 2.847620 2.845061 3.697169 3.672872 2.961114 2.974585 1.490310 1.465537 0.000000 1.877907 1.865953 4.314044 4.657518 3.017805 4.473805 2.464382 2.459236 1.562426 0.000000 4.239522 3.192708 4.303562 4.315297 3.174593 3.087311 2.495260 2.510152 1.551444 2.545869 0.000000 3.740671 4.798793 1.399652 5.676684 1.264143 4.360063 1.376563 3.711791 2.531392 3.040433 3.098128 0.000000 4.413137 4.422491 5.082508 1.403377 5.227169 1.258604 3.088789 1.383018 2.520768 3.793364 3.069815 4.419748 0.000000 5.696111 7.146788 1.493336 7.766097 2.783875 6.238829 3.641461 6.030010 4.967284 5.370741 5.372920 2.449880 6.536035 0.000000 6.366966 6.397997 7.164425 1.492610 7.641772 2.787675 5.410454 3.638364 4.954822 6.085102 5.392260 6.737791 2.452402 8.632294 0.000000 6.848430 7.817902 2.491209 8.330641 3.356594 6.468719 4.373883 6.683144 5.571060 6.176775 5.569992 3.219305 7.009643 1.530648 9.064277 0.000000 6.737899 7.377319 7.071072 2.491846 7.997493 3.379654 5.669628 4.350901 5.593076 6.749615 6.239470 6.932313 3.226171 8.513217 1.530894 9.013114 0.000000 2.430377 2.433626 4.064478 5.660173 2.301852 5.163877 2.699777 3.413793 2.201287 1.096798 2.804479 2.741061 4.670771 4.863737 7.046344 5.632934 7.663896 0.000000 4.566853 2.757036 5.377619 4.319882 4.083911 3.502181 3.451572 2.760780 2.194393 2.822812 1.100843 4.129899 3.303135 6.439463 5.407390 6.629481 6.473228 3.209428 0.000000 5.008498 4.205088 4.301256 4.139255 3.671386 2.403934 2.701734 2.768778 2.163882 3.491267 1.100855 3.351493 2.815961 5.404664 4.963713 5.412332 5.750683 3.784297 1.796952 0.000000 4.516951 3.504999 4.099322 5.385212 2.517468 4.032591 2.756166 3.449182 2.185840 2.752255 1.102322 2.838061 4.109480 4.910298 6.464704 4.999373 7.239823 2.558392 1.799461 1.799113 0.000000 3.550867 4.875433 2.362001 3.935083 3.235372 2.862643 1.021030 2.471041 2.160838 3.253587 3.198974 2.066077 2.816496 3.853109 4.882560 4.613229 4.912407 3.642372 4.109836 3.134715 3.630069 0.000000 2.697341 2.992318 5.253020 2.333016 4.933175 3.232854 3.078432 1.022961 2.148999 2.521175 3.311799 4.349194 2.061990 6.650752 3.820433 7.449806 4.527306 3.596429 3.370833 3.728387 4.185383 3.142215 0.000000 5.426055 6.844060 2.120377 8.156318 2.454582 6.783901 3.881578 6.228908 5.039966 5.125057 5.463095 2.566305 6.936165 1.104183 9.160511 2.189537 9.148171 4.445663 6.460467 5.701944 4.868234 4.304560 6.755381 0.000000 6.150773 7.941561 2.050729 8.200365 3.773537 6.778299 4.288089 6.617657 5.707649 6.110104 6.275555 3.273808 7.060618 1.101767 8.995929 2.197181 8.694261 5.684128 7.349766 6.260038 5.911098 4.285204 7.177826 1.809022 0.000000 6.865678 6.700578 8.153398 2.050291 8.491730 3.771306 6.294823 4.288967 5.677658 6.649436 6.102092 7.648639 3.275653 9.631984 1.101654 10.100160 2.196937 7.666772 5.949879 5.769884 7.198559 5.830245 4.267512 10.107143 10.007051 0.000000 6.869370 6.599584 7.179859 2.119447 7.597578 2.449356 5.489053 3.894093 5.025768 6.304158 5.153668 6.741747 2.565555 8.597115 1.103998 8.843936 2.189377 7.185561 5.156202 4.553495 6.204332 5.024076 4.303940 9.170916 9.030489 1.808527 0.000000 7.705191 8.716423 3.443895 9.429484 4.162150 7.571567 5.417176 7.752277 6.602194 7.090642 6.578523 4.194256 8.112116 2.169313 10.162623 1.106052 10.076820 6.452550 7.614514 6.457957 5.922955 5.671022 8.491982 2.553630 2.536473 11.201692 9.939458 0.000000 6.702226 7.249695 2.802432 8.129542 2.886767 6.207585 4.194367 6.387538 5.166790 5.756275 4.911685 3.038932 6.756029 2.180486 8.913255 1.102868 9.046374 5.151660 5.915562 4.795253 4.215360 4.623994 7.192131 2.511860 3.109424 9.915753 8.621092 1.788922 0.000000 7.277025 8.253296 2.723793 8.119231 4.038958 6.137446 4.528775 6.716826 5.771438 6.611988 5.744078 3.620263 6.826467 2.183474 8.686499 1.103603 8.535076 6.220891 6.818169 5.381186 5.332478 4.561365 7.545259 3.106705 2.552530 9.756749 8.408873 1.790471 1.796510 0.000000 7.843113 8.393214 7.983267 3.443794 8.989327 4.183729 6.684129 5.399147 6.623479 7.821756 7.155673 7.913059 4.200307 9.391200 2.169227 9.803840 1.105924 8.728770 7.356634 6.577302 8.158486 5.907993 5.593814 10.085428 9.537465 2.534661 2.553997 10.852905 9.854546 9.240034 0.000000 6.453256 7.399959 7.246907 2.724857 8.201614 4.063560 5.849526 4.492940 5.794304 6.762210 6.665869 7.124663 3.628344 8.697126 2.184167 9.365932 1.103686 7.713482 6.899270 6.327406 7.652456 5.074123 4.447027 9.271268 8.804598 2.553565 3.106902 10.413339 9.460556 8.957601 1.789737 0.000000 6.522803 7.351172 6.206895 2.806435 7.337655 2.921662 5.043287 4.171589 5.215066 6.480753 5.854451 6.211744 3.049684 7.608280 2.181803 8.060596 1.103116 7.295222 6.262017 5.282175 6.772871 4.201679 4.533155 8.313995 7.752598 3.110091 2.511698 9.106755 8.154363 7.529480 1.787965 1.797446 0.000000 C9H16Cl2N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.01329999999984 AuxInfo=1/0/N:16,17,11,14,15,10,12,13,9,1,2,7,8,5,6,3,4/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:7.3,8.3,14.1,15.1/rA:33ClClOOO1O1NNCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s1s2s9;s9;s3s5s7;s4s6s8;s3;s4;s14;s15;s10;s11;s11;s11;s7;s8;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3840808 0.2421108 0.1782344 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= 10153 NPrTT= 49858 LenC2= 8742 LenP2D= 26947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.04D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1681.59161987730 -1680.90616399847 0.685455878830 -1681.71627313723 -0.810109138762 -1681.89738022781 -0.181107090584 -1681.96219992413 -0.064819696314 -1682.00458130313 -0.042381379004 -1682.00809297137 -0.003511668240 -1682.00867781206 -0.000584840691 -1682.00874437345 -0.000066561391 -1682.00874979514 -0.000005421683 -1682.00882121573 -0.000071420598 -1682.00882013795 0.000001077788 -1682.00882174318 -0.000001605232 -1682.00882176955 -0.000000026376 -1682.00882184268 -0.000000073126 -1682.00882184489 -0.000000002206 -1682.00882184511 -0.000000000222 -1682.00882184511 0.000000000000 -1682.00882184506 0.000000000048 -1682.00882185 19 1.675929163119e+03 -7.109628243896e+03 2.181342542347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185742. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.63D+02 4.70D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.02D+02 3.58D+00. 99 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.41D-01 4.68D-02. 99 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.39D-04 8.49D-04. 69 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.18D-08 2.71D-05. 6 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.39D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 5.06D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.21D-15 Solved reduced A of dimension 473 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.983 6.628 146.210 -0.467 -5.305 126.480 242.384 11.493 243.540 5.915 -10.200 223.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1963.300S Sat Dec 9 20:48:18 2017 -100.71712 -100.71557 -18.80678 -18.80436 -18.75814 -18.75494 -14.04719 -14.04195 -10.05866 -10.05481 -10.03309 -10.02674 -9.96102 -9.95857 -9.89762 -9.89610 -9.89375 -9.19592 -9.19428 -7.02205 -7.02028 -7.00794 -7.00751 -7.00629 -7.00608 -1.01742 -1.01350 -0.93682 -0.93276 -0.90512 -0.84338 -0.82083 -0.75599 -0.72615 -0.69925 -0.68867 -0.63147 -0.61040 -0.60119 -0.56572 -0.55089 -0.52506 -0.50826 -0.48975 -0.47064 -0.44296 -0.43215 -0.42721 -0.42562 -0.41619 -0.40369 -0.40242 -0.39600 -0.39410 -0.37864 -0.36622 -0.35961 -0.35390 -0.35038 -0.34570 -0.34356 -0.33331 -0.32955 -0.30244 -0.29943 -0.29410 -0.28737 -0.27914 -0.27044 -0.25762 -0.25422 -0.24591 -0.24015 -0.23696 -0.23172 -0.06708 -0.03872 -0.02267 -0.01778 0.04020 0.04968 0.06577 0.07169 0.08762 0.09297 0.09763 0.10254 0.10669 0.11967 0.12684 0.13568 0.13866 0.14445 0.15235 0.15305 0.16236 0.16489 0.16964 0.17843 0.18244 0.18581 0.19182 0.19527 0.19721 0.20024 0.24125 0.24616 0.24865 0.25184 0.25512 0.25888 0.26742 0.27537 0.28183 0.28393 0.29309 0.30140 0.30869 0.31653 0.32223 0.33510 0.34482 0.35787 0.36500 0.37300 0.37959 0.38193 0.40818 0.41600 0.43395 0.43928 0.45722 0.46840 0.47160 0.49057 0.51491 0.54539 0.56595 0.58634 0.59115 0.60213 0.60690 0.61267 0.65792 0.68502 0.70095 0.71061 0.71820 0.74573 0.75430 0.76563 0.77917 0.79671 0.80392 0.80622 0.82245 0.83151 0.83933 0.84650 0.87131 0.88288 0.89976 0.90620 0.92309 0.92537 0.94526 0.97047 0.99300 0.99863 1.01981 1.02830 1.07048 1.07333 1.08102 1.08839 1.09149 1.10527 1.11741 1.13179 1.15433 1.17794 1.19550 1.20931 1.22687 1.26599 1.29370 1.31466 1.43500 1.52341 1.67194 1.67750 1.71655 1.72430 5.86933 5.88213 5.88904 5.90161 5.91308 5.91494 8.65427 8.72165 22.33921 22.37484 22.47359 22.48850 22.49300 22.55229 22.60861 22.61206 22.61746 31.49478 31.50566 41.50643 41.51123 41.53848 41.54359 217.53577 217.60102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.021455 0.035418 -0.296181 -0.299254 -0.310447 -0.282804 -0.405653 -0.413789 0.389530 -0.699578 -0.684636 0.324283 0.279203 -0.255083 -0.254412 -0.661125 -0.661670 0.394301 0.238103 0.275164 0.256175 0.353319 0.350080 0.236606 0.223239 0.225135 0.237831 0.216396 0.248665 0.228387 0.218985 0.227683 0.244674 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O O O N N C C C C C C C C C 0.021455 0.035418 -0.296181 -0.299254 -0.310447 -0.282804 -0.052334 -0.063709 0.389530 -0.305278 0.084807 0.324283 0.279203 0.204761 0.208553 0.032323 0.029672 0.00000 3.39546853e-01 -9.16424863e-01 3.12279280e-01 1.67982532e+02 6.62788561e+00 1.46210418e+02 -4.67372908e-01 -5.30476251e+00 1.26479872e+02 -24.2946 -7.8694 -3.2095 -0.0014 0.0006 0.0007 1.0771 26.9781 34.3805 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.9622 26.7506 34.2223 40.9919 48.6348 66.2394 78.4418 85.1089 90.5618 111.4816 159.9910 174.5739 198.2491 212.5502 221.8262 241.4933 262.5007 270.2509 283.9993 316.8549 322.2742 330.9330 345.6944 402.5504 420.1115 457.8114 478.9526 506.8679 535.0498 563.7385 649.1373 674.2892 702.1984 706.6699 708.5986 724.9141 793.8376 802.5194 803.5962 834.5913 847.2338 936.7365 960.9939 977.0867 992.1308 1043.4536 1046.1112 1095.3211 1095.9537 1121.6974 1148.5058 1155.2582 1157.4060 1167.5199 1210.3735 1221.7200 1229.5039 1281.7269 1282.2233 1296.8691 1356.6304 1358.4022 1384.0426 1388.9314 1391.4808 1451.4581 1457.5969 1459.1906 1462.9541 1464.0125 1476.7010 1480.3189 1483.2215 1485.2674 1493.0597 1637.6926 1659.2321 2992.5616 2992.9570 3016.2052 3029.9462 3031.4668 3087.9671 3088.6671 3092.4683 3093.1057 3119.1169 3119.4864 3123.5165 3132.5533 3143.3573 3534.0416 3569.7297 4.1606 3.6133 4.7134 5.0394 4.7666 6.7639 4.5654 4.0223 6.1206 4.8748 2.8709 3.3151 2.9805 1.9490 1.8658 2.1670 2.9339 2.0021 2.0600 3.2481 3.8068 4.3492 4.1362 3.5967 3.2095 1.2833 3.1815 3.1694 1.7970 3.1045 5.4138 4.5267 5.4253 10.7094 11.3490 5.3566 4.1491 1.2179 1.2297 3.3520 3.7666 2.9699 2.7945 2.5630 2.1054 3.5591 4.1570 2.1713 2.1486 3.4176 2.5183 1.7142 1.6793 2.0278 1.8446 1.1725 3.1696 1.1112 1.1105 1.9637 1.2403 1.2489 1.1892 1.2343 1.2354 1.2917 1.0932 1.1673 1.0528 1.0764 1.2614 1.1017 1.0587 1.1109 1.5307 8.2177 8.0583 1.0361 1.0360 1.0343 1.0596 1.0596 1.0972 1.0974 1.1031 1.1033 1.1064 1.1060 1.1011 1.1013 1.0890 1.0773 1.0782 0.0014 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