Gaussian 09 GINC-KIMIK2157 CBGUSER 000004760 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,7,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.1,17.1/rA:27O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8031.inp" -scrdir="/scratch/" chk=000004760.chk nprocshared=12 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 000004760 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 4 5 4 5 8 18 6 7 7 9 10 11 12 13 19 14 20 15 21 16 22 14 23 24 17 25 17 26 27 1.2167 1.2167 1.5214 1.5214 1.487 1.0964 1.4645 1.4645 1.392 1.3813 1.3813 1.3973 1.3972 1.3976 1.0839 1.3976 1.084 1.3949 1.0868 1.3948 1.0861 1.4083 1.0869 1.0869 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 1 1 3 2 2 3 4 4 7 5 5 6 3 3 11 6 6 13 7 7 14 8 8 15 8 8 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 8 18 8 18 18 3 6 6 3 7 7 7 9 9 6 10 10 11 12 12 13 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 16 27 27 103.659 111.9891 107.3256 111.9885 108.5388 112.8249 127.2505 124.5936 108.1558 127.3042 124.5402 108.1554 109.963 128.3284 121.7063 109.9705 128.3239 121.7034 120.1522 120.1719 119.6759 117.3886 121.8813 120.7301 117.3974 121.8791 120.7235 120.1587 120.5611 119.28 120.1577 122.1261 117.706 120.9084 119.6647 119.4268 120.8956 119.6732 119.4311 120.0017 119.9987 119.9996 120.0051 120.0273 119.9671 120.0008 120.0013 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 5 5 8 8 18 18 4 4 8 8 18 18 4 4 5 5 18 18 1 1 3 3 2 2 3 3 4 4 9 9 4 4 7 7 5 5 6 6 3 3 12 12 3 3 11 11 6 6 19 19 7 7 20 20 8 8 21 21 8 8 22 22 9 9 23 23 11 11 25 25 12 12 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 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 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 1 6 1 6 1 6 2 7 2 7 2 7 11 12 11 12 11 12 7 9 7 9 6 10 6 10 5 10 5 10 13 19 13 19 14 20 14 20 15 21 15 21 16 22 16 22 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 16 27 16 27 15 27 15 27 176.8873 -2.9712 -62.2035 117.938 62.1434 -117.715 -176.8838 2.9718 62.2066 -117.9379 -63.0091 116.8465 150.0168 -29.9934 -94.0259 85.9639 28.7917 -151.2185 -177.9107 1.539 1.9525 -178.5978 177.9064 -1.551 -1.9542 178.5884 0.001 179.5007 -179.4915 0.0081 -179.5157 0.4526 -0.1236 179.8447 179.5133 -0.4455 0.1128 -179.846 179.9848 0.0937 -0.0051 -179.8961 -179.98 -1.1718 0.0099 178.818 0.1178 -179.9771 -179.8509 0.0542 -0.1166 179.975 179.8427 -0.0657 -0.0023 -179.9541 179.8902 -0.0617 -0.0074 179.7217 -178.8673 0.8618 0.0018 179.9104 -179.9035 0.0051 0.0048 -179.9224 179.9567 0.0295 0.0 179.9272 -179.7293 0.1979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 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 27 27 27 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= 39168 LenC2= 6892 LenP2D= 23489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.52D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00932 0.01187 0.01664 0.01816 0.01951 0.02031 0.02072 0.02074 0.02104 0.02138 0.02144 0.02153 0.02157 0.02157 0.02176 0.02218 0.02232 0.02237 0.02242 0.02818 0.02921 0.04818 0.05722 0.06943 0.14690 0.14824 0.15892 0.15993 0.16000 0.16000 0.16000 0.16002 0.16025 0.16050 0.21472 0.21999 0.22004 0.22014 0.22506 0.22985 0.24294 0.24562 0.24850 0.25003 0.25223 0.26407 0.29581 0.33715 0.34046 0.34826 0.35158 0.35172 0.35188 0.35234 0.35244 0.35269 0.35342 0.35523 0.35549 0.35657 0.40327 0.42133 0.42784 0.42896 0.44447 0.45645 0.46150 0.46334 0.46552 0.47515 0.47825 0.50839 0.84825 0.96469 RFO step: Lambda=-1.12438704D-07. 1 2 0.00030012 0.00000004 0.00000134 0.00000134 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.37485 2.37159 2.92974 2.94691 2.88162 2.09693 2.82486 2.82391 2.68103 2.66633 2.66643 2.67656 2.67958 2.67049 2.06845 2.67062 2.06840 2.66895 2.07159 2.66814 2.07198 2.69085 2.07009 2.07013 2.67127 2.07045 2.67209 2.07073 2.07053 1.81456 2.02463 1.87872 1.98075 1.86727 1.88958 2.20266 2.19698 1.88349 2.19679 2.20607 1.88020 1.92366 2.24587 2.11365 1.92234 2.24653 2.11425 2.08897 2.11578 2.07754 2.05856 2.10001 2.12462 2.05818 2.10038 2.12463 2.10434 2.08804 2.09079 2.10202 2.09631 2.08477 2.11085 2.09163 2.08071 2.11087 2.09152 2.08080 2.09676 2.09062 2.09581 2.09859 2.09048 2.09412 2.08712 2.09823 2.09783 -3.12285 0.02997 -0.93543 2.21739 1.18346 -1.94691 3.13539 -0.02213 0.92025 -2.23726 -1.16271 1.96296 2.58161 -0.60594 -1.60165 1.49399 0.46852 -2.71903 3.12468 -0.01452 -0.02809 3.11589 3.13167 0.00201 0.00611 -3.12355 0.01371 -3.13875 -3.13007 0.00066 3.13629 -0.00413 -0.00268 3.14009 3.13068 -0.01197 0.00217 -3.14048 3.09744 -0.03726 0.00079 -3.13390 -3.09902 0.05689 -0.00309 -3.13036 0.00191 -3.13953 -3.14088 0.00087 -0.00293 3.13858 3.13973 -0.00194 0.00101 3.14098 3.13569 -0.00752 0.00360 -3.13578 3.13097 -0.00841 0.00091 -3.14060 -3.14083 0.00084 -0.00052 3.13829 -3.14049 -0.00168 -0.00177 -3.14059 3.13761 -0.00120 -0.00016 -0.00001 0.00009 -0.00003 -0.00008 0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00002 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00016 -0.00004 0.00038 0.00002 -0.00010 0.00000 0.00019 0.00019 -0.00005 -0.00007 -0.00007 0.00004 -0.00002 0.00007 0.00001 0.00006 0.00000 -0.00006 0.00002 -0.00001 0.00002 -0.00009 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00006 -0.00008 -0.00007 0.00017 0.00000 -0.00008 0.00021 -0.00013 0.00007 -0.00002 -0.00005 0.00005 -0.00005 -0.00001 0.00007 -0.00010 0.00004 -0.00003 0.00007 -0.00004 0.00000 0.00011 -0.00011 -0.00001 0.00009 -0.00008 0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00008 0.00009 -0.00001 -0.00008 0.00009 0.00000 -0.00006 0.00006 0.00003 -0.00009 0.00006 -0.00003 0.00002 0.00001 -0.00042 -0.00047 -0.00051 -0.00056 -0.00061 -0.00066 0.00066 0.00037 0.00074 0.00045 0.00066 0.00037 0.00018 -0.00002 0.00015 -0.00005 0.00033 0.00013 0.00037 0.00025 0.00041 0.00029 -0.00042 -0.00042 -0.00013 -0.00013 -0.00017 -0.00018 -0.00006 -0.00007 0.00013 0.00013 0.00000 0.00000 0.00007 0.00002 0.00007 0.00003 -0.00023 -0.00013 -0.00004 0.00006 0.00007 0.00026 -0.00013 0.00007 0.00007 0.00005 0.00007 0.00006 -0.00001 -0.00005 0.00004 0.00000 0.00025 0.00005 0.00015 -0.00005 0.00008 0.00012 -0.00011 -0.00008 -0.00006 -0.00002 -0.00005 -0.00001 -0.00029 -0.00019 -0.00009 0.00001 0.00013 0.00003 0.00010 -0.00001 -0.00010 0.00000 0.00010 -0.00013 -0.00015 0.00002 -0.00007 -0.00004 -0.00006 -0.00002 -0.00004 0.00001 -0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00003 0.00008 0.00006 -0.00009 -0.00008 0.00009 -0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00005 -0.00004 -0.00003 0.00007 -0.00001 -0.00013 0.00014 0.00000 -0.00007 0.00008 -0.00001 -0.00006 0.00007 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00028 0.00027 0.00034 0.00033 0.00022 0.00021 -0.00024 -0.00025 -0.00023 -0.00023 -0.00020 -0.00021 -0.00006 -0.00009 -0.00007 -0.00010 -0.00001 -0.00004 -0.00020 -0.00012 -0.00019 -0.00011 0.00014 0.00010 0.00015 0.00011 0.00003 0.00006 -0.00004 -0.00001 -0.00001 -0.00010 0.00007 -0.00001 0.00001 0.00006 -0.00002 0.00002 0.00013 -0.00016 0.00016 -0.00013 0.00021 0.00014 0.00018 0.00011 -0.00010 -0.00005 -0.00001 0.00004 0.00000 0.00006 -0.00005 0.00001 -0.00063 -0.00006 -0.00034 0.00023 -0.00004 -0.00011 0.00002 -0.00004 0.00007 0.00001 0.00002 -0.00004 0.00076 0.00034 0.00019 -0.00023 -0.00043 0.00000 -0.00036 0.00006 -0.00026 -0.00004 0.00048 -0.00011 -0.00025 0.00002 0.00012 0.00015 -0.00012 -0.00008 -0.00011 0.00005 -0.00007 0.00007 0.00001 0.00007 0.00000 -0.00010 0.00003 -0.00003 0.00004 -0.00016 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00001 -0.00001 0.00002 -0.00010 -0.00005 0.00002 0.00023 -0.00009 -0.00015 0.00029 -0.00014 0.00009 -0.00008 -0.00001 0.00005 -0.00003 -0.00002 0.00008 -0.00013 0.00005 -0.00005 0.00005 -0.00001 0.00001 0.00011 -0.00012 -0.00001 0.00004 -0.00003 0.00000 -0.00007 0.00007 -0.00001 -0.00012 0.00012 -0.00001 -0.00015 0.00016 -0.00002 -0.00014 0.00016 0.00002 -0.00009 0.00007 0.00003 -0.00012 0.00009 -0.00004 0.00002 0.00001 -0.00014 -0.00020 -0.00017 -0.00023 -0.00039 -0.00045 0.00042 0.00012 0.00051 0.00022 0.00046 0.00016 0.00012 -0.00011 0.00008 -0.00015 0.00032 0.00009 0.00017 0.00012 0.00022 0.00018 -0.00029 -0.00031 0.00001 -0.00002 -0.00014 -0.00012 -0.00010 -0.00008 0.00012 0.00003 0.00007 -0.00002 0.00008 0.00008 0.00005 0.00005 -0.00010 -0.00029 0.00012 -0.00007 0.00028 0.00040 0.00005 0.00018 -0.00003 0.00001 0.00005 0.00009 -0.00001 0.00001 -0.00002 0.00000 -0.00038 -0.00001 -0.00019 0.00018 0.00004 0.00001 -0.00008 -0.00012 0.00001 -0.00001 -0.00003 -0.00005 0.00046 0.00014 0.00010 -0.00022 -0.00030 0.00002 -0.00026 0.00006 2.37459 2.37155 2.93022 2.94679 2.88137 2.09695 2.82498 2.82405 2.68091 2.66625 2.66631 2.67661 2.67951 2.67056 2.06845 2.67069 2.06839 2.66885 2.07162 2.66811 2.07202 2.69070 2.07009 2.07014 2.67129 2.07046 2.67203 2.07074 2.07052 1.81458 2.02453 1.87867 1.98076 1.86750 1.88949 2.20250 2.19727 1.88335 2.19687 2.20600 1.88019 1.92371 2.24584 2.11363 1.92243 2.24640 2.11430 2.08893 2.11582 2.07753 2.05857 2.10012 2.12450 2.05817 2.10041 2.12460 2.10434 2.08797 2.09086 2.10201 2.09619 2.08489 2.11085 2.09147 2.08087 2.11085 2.09138 2.08096 2.09678 2.09053 2.09588 2.09862 2.09035 2.09421 2.08708 2.09825 2.09785 -3.12299 0.02977 -0.93560 2.21716 1.18307 -1.94735 3.13580 -0.02201 0.92077 -2.23705 -1.16225 1.96312 2.58172 -0.60605 -1.60157 1.49384 0.46884 -2.71894 3.12485 -0.01439 -0.02787 3.11607 3.13139 0.00169 0.00612 -3.12357 0.01357 -3.13887 -3.13017 0.00058 3.13640 -0.00410 -0.00261 3.14007 3.13076 -0.01189 0.00221 -3.14043 3.09733 -0.03755 0.00091 -3.13397 -3.09874 0.05729 -0.00304 -3.13019 0.00188 -3.13952 -3.14083 0.00096 -0.00294 3.13859 3.13972 -0.00193 0.00063 3.14097 3.13550 -0.00734 0.00365 -3.13577 3.13089 -0.00853 0.00092 -3.14061 -3.14086 0.00079 -0.00005 3.13844 -3.14040 -0.00190 -0.00207 -3.14057 3.13734 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000021 0.001111 0.000300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.123075e-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 3 3 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 4 5 4 5 8 18 6 7 7 9 10 11 12 13 19 14 20 15 21 16 22 14 23 24 17 25 17 26 27 1.2567 1.255 1.5503 1.5594 1.5249 1.1096 1.4949 1.4943 1.4187 1.411 1.411 1.4164 1.418 1.4132 1.0946 1.4132 1.0945 1.4123 1.0962 1.4119 1.0964 1.4239 1.0954 1.0955 1.4136 1.0956 1.414 1.0958 1.0957 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 4 4 4 5 5 8 1 1 3 2 2 3 4 4 7 5 5 6 3 3 11 6 6 13 7 7 14 8 8 15 8 8 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 8 18 8 18 18 3 6 6 3 7 7 7 9 9 6 10 10 11 12 12 13 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 16 27 27 103.9669 116.0027 107.643 113.4885 106.9868 108.2648 126.203 125.8776 107.916 125.8668 126.3987 107.7275 110.2178 128.6788 121.1033 110.1421 128.7168 121.1376 119.6893 121.2251 119.0342 117.9467 120.3215 121.7318 117.9252 120.3427 121.7321 120.5699 119.6356 119.7934 120.4368 120.1095 119.4488 120.943 119.8413 119.2157 120.9438 119.8351 119.221 120.1356 119.7836 120.0808 120.2402 119.7756 119.9841 119.5831 120.2198 120.1969 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 5 5 8 8 18 18 4 4 8 8 18 18 4 4 5 5 18 18 1 1 3 3 2 2 3 3 4 4 9 9 4 4 7 7 5 5 6 6 3 3 12 12 3 3 11 11 6 6 19 19 7 7 20 20 8 8 21 21 8 8 22 22 9 9 23 23 11 11 25 25 12 12 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 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 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 1 6 1 6 1 6 2 7 2 7 2 7 11 12 11 12 11 12 7 9 7 9 6 10 6 10 5 10 5 10 13 19 13 19 14 20 14 20 15 21 15 21 16 22 16 22 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 16 27 16 27 15 27 15 -178.9262 1.7172 -53.5962 127.0472 67.807 -111.5496 179.6445 -1.2678 52.7266 -128.1856 -66.6183 112.4694 147.9152 -34.7179 -91.7676 85.5993 26.8442 -155.7889 179.0312 -0.8317 -1.6095 178.5276 179.4317 0.115 0.3502 -178.9665 0.7855 -179.8374 -179.3395 0.0376 179.6959 -0.2365 -0.1538 179.9137 179.3746 -0.686 0.1241 -179.9365 177.47 -2.1346 0.0453 -179.5593 -177.5607 3.2596 -0.177 -179.3567 0.1094 -179.8818 -179.9591 0.0497 -0.168 179.8275 179.8935 -0.1111 0.0576 179.9651 179.6616 -0.4309 0.2065 -179.6671 179.3916 -0.482 0.0524 -179.9431 -179.9564 0.0481 -0.0297 179.8109 -179.9369 -0.0963 -0.1017 -179.9423 179.7717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,7,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.1,17.1/rA:27O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.745748 0.000000 2.456836 2.457361 0.000000 1.216728 3.582393 1.521396 0.000000 3.582237 1.216692 1.521388 2.392162 0.000000 2.376703 3.500297 2.418288 1.464542 2.339806 0.000000 3.500587 2.376019 2.418208 2.339770 1.464456 1.391984 0.000000 3.084788 3.085523 1.486977 2.493969 2.493954 3.472677 3.472591 0.000000 3.013222 4.750793 3.769548 2.561644 3.655780 1.381297 2.422118 4.734475 0.000000 4.751263 3.012085 3.769455 3.655757 2.561518 2.422083 1.381297 4.734319 2.843848 0.000000 4.225614 3.532727 2.500149 3.743241 3.361306 4.774864 4.606475 1.397275 6.081030 5.809593 0.000000 3.233561 3.979850 2.500303 2.847587 3.289433 3.630167 3.841286 1.397167 4.646947 4.981568 2.416096 0.000000 4.387993 5.091987 4.742716 3.782947 4.204605 2.374330 2.756392 5.720798 1.397606 2.440876 7.038369 5.619087 0.000000 5.092957 4.386911 4.742771 4.204779 3.782898 2.756505 2.374416 5.720816 2.441056 1.397577 6.923974 5.759384 1.408321 0.000000 5.205770 4.660776 3.781943 4.863563 4.575917 5.882571 5.746628 2.420006 7.117274 6.886602 1.394876 2.789797 8.069545 7.969883 0.000000 4.438502 5.008029 3.781948 4.213185 4.523267 4.998318 5.153530 2.419837 5.938934 6.203956 2.789684 1.394804 6.866810 6.981952 2.415911 0.000000 5.293631 5.293613 4.281249 5.052113 5.051677 5.974664 5.974376 2.794272 7.057042 7.056478 2.415903 2.416016 7.995309 7.995129 1.394744 1.394898 0.000000 2.786639 2.811129 1.096438 2.123760 2.139518 3.113952 3.120152 2.162909 4.406538 4.415537 2.678570 3.384620 5.397647 5.401379 4.051379 4.549018 4.813808 0.000000 2.865679 5.656019 4.300055 2.871159 4.498003 2.159722 3.411838 5.167989 1.083917 3.927760 6.519947 4.965986 2.162494 3.425612 7.496552 6.192748 7.356558 4.864919 0.000000 5.656364 2.864309 4.299925 4.497977 2.870999 3.411839 2.159735 5.167772 3.927803 1.083960 6.068122 5.508138 3.425475 2.162434 7.106762 6.634930 7.355658 4.879268 5.011710 0.000000 4.632097 3.441697 2.719403 4.107224 3.467064 5.127186 4.844149 2.162850 6.482023 6.020869 1.086846 3.405835 7.406744 7.211502 2.147048 3.876467 3.395913 2.487833 6.965122 6.192904 0.000000 2.905723 4.236641 2.746639 2.550129 3.360648 3.045155 3.472804 2.178452 3.837345 4.518752 3.415119 1.086111 4.790453 5.076303 3.875161 2.129269 3.384165 3.747054 4.104107 5.184469 4.325664 0.000000 5.131955 6.170690 5.771220 4.697693 5.290680 3.364964 3.843190 6.719126 2.153703 3.417696 8.061057 6.518206 1.086941 2.160780 9.059028 7.718333 8.908553 6.406692 2.489467 4.313722 8.456079 5.614071 0.000000 6.171642 5.130755 5.771235 5.290812 4.697622 3.843261 3.365040 6.719073 3.417823 2.153734 7.884845 6.730001 2.160792 1.086900 8.902445 7.897790 8.908174 6.412168 4.313811 2.489472 8.153857 6.039554 2.476425 0.000000 6.147507 5.312217 4.652651 5.823805 5.393127 6.866965 6.659058 3.403810 8.135031 7.773869 2.154090 3.875868 9.076562 8.918516 1.086071 3.400127 2.153980 4.749121 8.525644 7.909581 2.469455 4.961165 10.083759 9.832569 0.000000 4.964881 5.846280 4.653146 4.840232 5.313052 5.481529 5.730620 3.403974 6.230791 6.672874 3.875899 2.154454 7.101573 7.297816 3.400021 1.086222 2.153899 5.493170 6.399711 7.142154 4.962673 2.443467 7.853488 8.163612 4.296844 0.000000 6.279719 6.278754 5.367364 6.102725 6.101808 7.006974 7.006437 3.880387 8.041178 8.040150 3.400168 3.400226 8.958909 8.958515 2.154036 2.154138 1.086116 5.880255 8.305983 8.304288 4.290852 4.274761 9.842391 9.841661 2.480852 2.480493 0.000000 1.0365877 0.3198922 0.2892068 -9.93786 -9.93446 -9.93438 -9.93294 -9.93207 -9.92242 -9.92054 -9.90398 -9.90315 -9.90276 -9.90202 -9.90181 -0.99240 -0.98821 -0.83560 -0.79705 -0.76833 -0.71899 -0.71468 -0.68245 -0.66086 -0.60717 -0.59613 -0.55574 -0.54428 -0.52531 -0.52032 -0.47852 -0.45556 -0.45343 -0.44141 -0.43138 -0.41797 -0.40783 -0.40306 -0.39022 -0.37986 -0.37752 -0.37182 -0.36799 -0.36228 -0.35042 -0.33500 -0.33280 -0.32573 -0.30657 -0.30348 -0.26312 -0.26284 -0.23676 -0.23006 -0.22469 -0.20267 -0.11811 -0.09966 -0.03807 -0.03633 -0.01629 -0.01299 0.08823 0.09517 0.09869 0.10649 0.10918 0.11107 0.12129 0.12854 0.13560 0.14014 0.14241 0.15053 0.16255 0.17190 0.19604 0.20225 0.20605 0.21652 0.22369 0.22920 0.23565 0.24908 0.25045 0.25845 0.27107 0.27513 0.27897 0.29346 0.29612 0.30090 0.31400 0.31819 0.32943 0.33665 0.34012 0.34905 0.35268 0.35441 0.36266 0.36879 0.37629 0.37665 0.38915 0.39029 0.39359 0.40071 0.41469 0.41711 0.42676 0.42691 0.44460 0.45334 0.45791 0.46092 0.47151 0.48482 0.49458 0.51110 0.52231 0.52864 0.54658 0.55646 0.57529 0.58211 0.60553 0.60909 0.61965 0.62708 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0.52215 0.91140 0.91780 0.78079 0.12955 -0.01330 0.21496 1.17438 0.81411 0.75624 0.51085 0.93209 0.82286 0.87063 0.12291 0.17194 0.05762 1.17437 0.81409 0.75597 0.51361 0.91502 0.82600 0.88539 -0.02253 0.20280 0.18269 1.17438 0.81413 0.75586 0.52110 0.93151 0.81955 0.87424 0.11372 0.14570 0.09406 0.50798 0.19947 0.51577 0.19639 0.51541 0.19863 0.52025 0.23427 0.52148 0.24592 0.51838 0.23568 0.51831 0.23575 0.52041 0.24709 0.52045 0.24845 0.52036 0.24553 2.6975 -0.1814 -1.6560 3.1704 -74.8026 -107.5582 -93.8896 -2.0906 -3.3773 6.2608 17.2809 -15.4748 -1.8061 -2.0906 -3.3773 6.2608 27.8663 -9.1899 10.1468 22.2959 6.0957 -29.3593 -5.5658 6.2891 -16.9785 -15.6913 -3383.4913 -974.5197 -511.6355 -65.0432 -64.7485 -0.4046 0.2796 21.1464 16.3134 -748.0743 -707.2216 -240.8492 23.1821 -12.1980 19.3257 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 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,7,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.1,17.1/rA:27O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.864905 0.000000 2.506891 2.510010 0.000000 1.256718 3.671685 1.550349 0.000000 3.675719 1.254991 1.559435 2.449996 0.000000 2.452723 3.595165 2.462522 1.494850 2.388723 0.000000 3.595508 2.456379 2.466586 2.390240 1.494348 1.418738 0.000000 3.166310 3.113194 1.524888 2.608022 2.579277 3.664146 3.649557 0.000000 3.114292 4.871224 3.844590 2.619478 3.728909 1.410962 2.464104 4.979407 0.000000 4.869909 3.122929 3.849792 3.730497 2.619484 2.464564 1.411012 4.957313 2.877245 0.000000 4.313000 3.537797 2.543798 3.847900 3.432041 4.935216 4.752815 1.416377 6.294442 6.002713 0.000000 3.384433 3.997268 2.564716 3.045642 3.398937 3.960536 4.117626 1.417975 5.071956 5.319143 2.442589 0.000000 4.505169 5.223532 4.831824 3.857275 4.284978 2.420069 2.806339 5.990220 1.413161 2.468669 7.274014 6.073227 0.000000 5.218587 4.513163 4.833887 4.286033 3.856878 2.806689 2.419900 5.981059 2.468596 1.413232 7.150889 6.176795 1.423939 0.000000 5.340465 4.642036 3.847610 5.018956 4.659910 6.116357 5.946525 2.456750 7.429708 7.144210 1.412347 2.822967 8.410164 8.286734 0.000000 4.620625 5.001679 3.860375 4.432151 4.635478 5.359762 5.451875 2.456139 6.425642 6.580364 2.820729 1.411921 7.395388 7.462180 2.443599 0.000000 5.472038 5.277317 4.366463 5.259298 5.159645 6.297311 6.244168 2.842384 7.490229 7.398915 2.448991 2.450283 8.467461 8.427449 1.413576 1.414007 0.000000 2.871899 2.857035 1.109646 2.162802 2.161999 3.122879 3.126676 2.148773 4.437272 4.442756 2.633839 3.422232 5.430422 5.432754 4.032492 4.585438 4.832844 0.000000 2.936839 5.770866 4.359480 2.906275 4.566422 2.179057 3.454681 5.393290 1.094574 3.971743 6.719790 5.382189 2.195947 3.469300 7.805559 6.687016 7.795831 4.888027 0.000000 5.771155 2.948616 4.367581 4.568226 2.907084 3.455135 2.179308 5.357409 3.971717 1.094548 6.232154 5.787227 3.469341 2.195993 7.321332 6.947043 7.640880 4.896769 5.066158 0.000000 4.677079 3.455280 2.739399 4.153693 3.507484 5.194319 4.911466 2.177936 6.580724 6.124265 1.096236 3.436882 7.519782 7.326495 2.176015 3.916950 3.440495 2.403301 7.048004 6.281999 0.000000 3.022365 4.270513 2.782046 2.727123 3.464887 3.409294 3.770130 2.184655 4.318823 4.888907 3.439996 1.096445 5.305531 5.544700 3.919330 2.172082 3.439279 3.782830 4.572242 5.490849 4.348257 0.000000 5.254704 6.310703 5.868621 4.779006 5.379683 3.418613 3.901610 7.004808 2.176611 3.451359 8.314462 7.003712 1.095446 2.179524 9.430661 8.297236 9.427465 6.446203 2.534012 4.364978 8.577745 6.162207 0.000000 6.305483 5.264355 5.871590 5.380771 4.778867 3.901981 3.418494 6.990953 3.451342 2.176627 8.125194 7.160280 2.179600 1.095468 9.237177 8.400964 9.364193 6.449759 4.365005 2.533983 8.279672 6.520169 2.493411 0.000000 6.277727 5.288510 4.718084 5.968996 5.469686 7.078018 6.838123 3.446260 8.419903 8.007366 2.175415 3.918594 9.387036 9.206585 1.095637 3.438387 2.179717 4.720257 8.808308 8.102791 2.501279 5.014961 10.424217 10.138351 0.000000 5.163375 5.844891 4.737848 5.076987 5.434657 5.888553 6.062845 3.446352 6.795132 7.098552 3.916498 2.175065 7.721445 7.855087 3.437798 1.095781 2.179185 5.546776 6.983665 7.496450 5.012725 2.495168 8.541663 8.752022 4.346009 0.000000 6.474916 6.259244 5.462081 6.325414 6.216304 7.354045 7.294314 3.938059 8.513815 8.408377 3.442689 3.443388 9.477435 9.430525 2.181240 2.181384 1.095678 5.907079 8.791853 8.611476 4.346063 4.342966 10.418221 10.343095 2.514207 2.512732 0.000000 1.0645429 0.2944222 0.2640569 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= 187 188 188 188 188 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 39168 LenC2= 6826 LenP2D= 23173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.95D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.811473096458 -726.895181560732 -0.083708464274 -726.981907394598 -0.086725833866 -726.519929064315 0.461978330284 -727.047353725757 -0.527424661442 -727.082367742659 -0.035014016903 -727.082511514555 -0.000143771896 -727.082531467392 -0.000019952837 -727.082538740850 -0.000007273458 -727.082531264890 0.000007475960 -727.082531241930 0.000000022960 -727.082531492357 -0.000000250427 -727.082531583219 -0.000000090862 -727.082531602359 -0.000000019140 -727.082531603097 -0.000000000737 -727.082531603115 -0.000000000018 -727.082531603142 -0.000000000028 -727.082531603173 -0.000000000030 -727.082531603 18 7.247407648024e+02 -3.874479877002e+03 1.332464545233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243749. IVT= 130324 IEndB= 130324 NGot= 2818572288 MDV= 2653812380 LenX= 2653812380 LenY= 2653775839 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06127105e+00 -7.13832523e-02 -6.51530718e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016386628 -0.056049914 0.022184087 -0.019128189 0.058941779 -0.000743336 0.006236897 -0.002928732 0.009299900 0.011400879 0.031822350 -0.010150318 0.011284491 -0.029713624 0.000838465 -0.002094029 -0.001935178 0.001881656 -0.002988274 0.001186348 0.000345539 -0.003808315 -0.000379844 0.006768644 0.011478299 -0.012678311 -0.002561368 0.010871283 0.011454194 -0.007272858 -0.003682973 0.005855035 0.006443503 0.002175460 -0.004110938 -0.010772924 0.008845749 -0.003829914 -0.003456275 0.008740327 0.002281008 -0.004462430 -0.007937773 0.005581853 0.003510795 -0.000264631 -0.004504070 -0.007824030 -0.011646642 -0.001749237 -0.006854402 -0.006628558 0.003020545 0.005663598 -0.001836912 -0.006850351 0.002378395 -0.002113824 0.007118394 -0.000517284 0.001990714 0.002998543 0.005191809 0.006883852 -0.003078014 0.000784255 0.004976484 -0.002703914 -0.001803079 0.004898859 0.001998086 -0.002737579 -0.005329155 0.003032358 0.002223330 -0.000088383 -0.003870182 -0.005142228 -0.005849008 -0.000908270 -0.003215864 0.058941779 0.012231582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -727.097796299734 -727.097920545209 -0.000124245475 -727.097901643494 0.000018901715 -727.097922634743 -0.000020991250 -727.097974850589 -0.000052215845 -727.097974506905 0.000000343684 -727.097975160818 -0.000000653913 -727.097975171320 -0.000000010502 -727.097975219919 -0.000000048600 -727.097975220690 -0.000000000771 -727.097975220758 -0.000000000068 -727.097975220735 0.000000000023 -727.097975220749 -0.000000000013 -727.097975221 13 7.234741765510e+02 -3.821152413114e+03 1.306604017882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243749. IVT= 130324 IEndB= 130324 NGot= 2818572288 MDV= 2653812380 LenX= 2653812380 LenY= 2653775839 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13255 0.85910 0.98139 0.85842 1.29234 1.08345 0.98453 0.40054 0.22533 0.32950 1.13256 0.85910 0.98165 0.85525 1.27475 1.07263 1.01300 0.39514 0.22147 0.35120 1.17422 0.81391 0.71468 0.71927 0.88721 0.86298 0.91864 0.08018 0.07895 0.24343 1.17462 0.81366 0.78652 0.38056 0.89264 0.86579 0.70268 0.18474 0.10255 0.15969 1.17464 0.81365 0.78887 0.38174 0.88443 0.86334 0.70821 0.14311 0.08299 0.15668 1.17437 0.81375 0.75659 0.46267 0.90526 0.91625 0.78643 -0.01634 -0.21527 0.16411 1.17437 0.81375 0.75644 0.46835 0.90179 0.91475 0.79069 -0.02161 -0.18811 0.17280 1.17439 0.81396 0.75565 0.38744 0.87428 0.84007 0.86722 -0.15974 0.02719 -0.12262 1.17439 0.81401 0.75622 0.55680 0.89255 0.95105 0.76361 0.06598 0.20108 0.19352 1.17440 0.81400 0.75634 0.55898 0.89197 0.95132 0.76292 0.06718 0.19480 0.19036 1.17439 0.81405 0.75334 0.55423 0.90843 0.82130 0.88258 0.05635 0.21195 0.22890 1.17438 0.81402 0.75151 0.55880 0.92574 0.82525 0.86349 0.14062 0.19187 0.12320 1.17445 0.81413 0.76016 0.53161 0.91963 0.90926 0.76236 0.12910 0.01028 0.19707 1.17445 0.81413 0.76039 0.53217 0.91708 0.90674 0.76713 0.11547 -0.00175 0.22081 1.17442 0.81415 0.75578 0.52404 0.92196 0.81690 0.86500 0.10715 0.18164 0.06691 1.17442 0.81414 0.75605 0.52461 0.90502 0.81972 0.87969 -0.02333 0.20097 0.17773 1.17442 0.81417 0.75564 0.53566 0.92590 0.81096 0.86490 0.11969 0.15012 0.08946 0.50218 0.21797 0.51064 0.20872 0.51048 0.20995 0.51619 0.24954 0.51622 0.25740 0.51407 0.24385 0.51400 0.24406 0.51596 0.25732 0.51589 0.25869 0.51578 0.25529 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.147146 -0.156761 -0.493472 -0.063445 0.002339 0.252173 0.216779 0.542151 -0.369224 -0.362261 -0.405513 -0.368873 -0.208042 -0.206629 -0.227950 -0.229023 -0.240917 0.279853 0.280647 0.279572 0.234269 0.226382 0.242081 0.241935 0.226721 0.225420 0.228934 0.00000 1.23716797e+00 -2.01712379e-03 -4.94724594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1446 -0.0051 -1.2575 3.3867 -72.2217 -108.3319 -94.5507 -1.6589 -2.9974 6.6744 19.4798 -16.6304 -2.8493 -1.6589 -2.9974 6.6744 39.6158 -1.5122 17.5370 24.6795 6.7617 -26.7745 -8.8577 6.7417 -10.5842 -18.9324 -3671.6854 -995.7012 -468.7757 -73.7306 -77.1526 1.8134 25.9241 5.2115 33.7704 -819.8116 -781.9132 -232.4047 27.1690 -16.4243 20.3977 0 -727.0979752 4.795E-9 4.83E-5 14.4827176,-12.3643314,-2.1183862,-1.2333168,-2.2284631,4.9622539 C01 [X(C15H10O2)] 1.237168 -0.0020171 -0.4947246 @ 0.000003636 0.000164802 -0.000040792 0.000018412 -0.000003620 0.000010830 -0.000078425 0.000121444 -0.000040361 0.000052223 -0.000271623 0.000056445 -0.000066560 -0.000005892 -0.000036399 0.000027883 0.000063972 -0.000027162 0.000071142 -0.000045723 0.000001381 0.000065625 -0.000046095 0.000010795 -0.000045913 0.000010491 0.000005747 -0.000046303 0.000003169 0.000016922 -0.000056398 0.000020223 -0.000022490 -0.000028791 0.000020062 -0.000010850 0.000012371 0.000079815 -0.000018648 0.000015428 -0.000079490 0.000010754 0.000035768 -0.000027691 0.000021120 -0.000018801 0.000021332 0.000039270 0.000020146 0.000001358 -0.000024166 -0.000021975 -0.000012096 0.000007550 0.000009950 0.000000386 0.000000975 -0.000002085 0.000000870 -0.000001137 0.000008446 0.000000767 0.000008713 0.000020015 -0.000008901 0.000017676 -0.000008301 -0.000013434 0.000006526 -0.000009746 0.000016407 -0.000002164 0.000005862 0.000004125 0.000005814 0.000013368 -0.000009547 0.000000719 0.000003024 -0.000005113 0.000002933 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,7,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.1,17.1/rA:27O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000004760 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,7,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.1,17.1/rA:27O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7268.inp" -scrdir="/scratch/" chk=000004760-Freq.chk nprocshared=8 mem=21GB #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 000004760 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000319 0.000053 0.013731 0.005131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.701787e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1063.9762579691 190 448 190 58 58 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 27 27 27 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 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,7,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.1,17.1/rA:27O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.864905 0.000000 2.506891 2.510010 0.000000 1.256718 3.671684 1.550349 0.000000 3.675719 1.254990 1.559435 2.449995 0.000000 2.452723 3.595165 2.462522 1.494850 2.388722 0.000000 3.595508 2.456379 2.466587 2.390240 1.494348 1.418738 0.000000 3.166310 3.113193 1.524888 2.608022 2.579277 3.664146 3.649557 0.000000 3.114291 4.871223 3.844589 2.619478 3.728908 1.410962 2.464103 4.979407 0.000000 4.869909 3.122929 3.849793 3.730498 2.619484 2.464564 1.411012 4.957313 2.877245 0.000000 4.313001 3.537797 2.543798 3.847900 3.432042 4.935216 4.752816 1.416377 6.294442 6.002713 0.000000 3.384433 3.997268 2.564716 3.045641 3.398938 3.960536 4.117627 1.417975 5.071956 5.319144 2.442589 0.000000 4.505169 5.223532 4.831825 3.857276 4.284978 2.420070 2.806339 5.990220 1.413161 2.468669 7.274014 6.073228 0.000000 5.218587 4.513164 4.833887 4.286034 3.856878 2.806690 2.419900 5.981059 2.468595 1.413233 7.150890 6.176795 1.423938 0.000000 5.340465 4.642036 3.847610 5.018956 4.659910 6.116357 5.946525 2.456751 7.429708 7.144210 1.412347 2.822968 8.410164 8.286735 0.000000 4.620624 5.001679 3.860374 4.432151 4.635478 5.359762 5.451875 2.456139 6.425641 6.580364 2.820729 1.411921 7.395388 7.462180 2.443600 0.000000 5.472038 5.277317 4.366462 5.259298 5.159645 6.297310 6.244168 2.842384 7.490228 7.398915 2.448991 2.450282 8.467461 8.427449 1.413576 1.414008 0.000000 2.871899 2.857035 1.109646 2.162802 2.161999 3.122878 3.126676 2.148773 4.437272 4.442756 2.633839 3.422232 5.430422 5.432755 4.032492 4.585438 4.832843 0.000000 2.936839 5.770867 4.359480 2.906275 4.566422 2.179058 3.454681 5.393290 1.094575 3.971744 6.719790 5.382189 2.195948 3.469300 7.805559 6.687016 7.795831 4.888027 0.000000 5.771154 2.948616 4.367580 4.568225 2.907083 3.455134 2.179307 5.357408 3.971717 1.094547 6.232154 5.787227 3.469340 2.195993 7.321332 6.947042 7.640880 4.896769 5.066158 0.000000 4.677079 3.455280 2.739399 4.153693 3.507484 5.194318 4.911466 2.177936 6.580723 6.124265 1.096236 3.436882 7.519782 7.326495 2.176016 3.916951 3.440495 2.403301 7.048004 6.281998 0.000000 3.022365 4.270513 2.782045 2.727123 3.464887 3.409294 3.770131 2.184655 4.318822 4.888907 3.439996 1.096445 5.305531 5.544700 3.919330 2.172081 3.439279 3.782830 4.572242 5.490849 4.348257 0.000000 5.254705 6.310703 5.868622 4.779006 5.379683 3.418614 3.901610 7.004808 2.176612 3.451359 8.314463 7.003713 1.095446 2.179523 9.430662 8.297236 9.427465 6.446203 2.534012 4.364978 8.577745 6.162207 0.000000 6.305483 5.264355 5.871590 5.380771 4.778866 3.901981 3.418494 6.990952 3.451342 2.176626 8.125194 7.160280 2.179600 1.095468 9.237176 8.400963 9.364192 6.449758 4.365006 2.533983 8.279671 6.520169 2.493411 0.000000 6.277727 5.288510 4.718083 5.968995 5.469686 7.078017 6.838124 3.446260 8.419903 8.007367 2.175415 3.918594 9.387037 9.206585 1.095637 3.438388 2.179717 4.720257 8.808308 8.102791 2.501279 5.014961 10.424218 10.138351 0.000000 5.163375 5.844891 4.737847 5.076986 5.434657 5.888553 6.062844 3.446351 6.795131 7.098552 3.916498 2.175064 7.721445 7.855086 3.437798 1.095781 2.179185 5.546775 6.983664 7.496449 5.012725 2.495168 8.541663 8.752022 4.346009 0.000000 6.474916 6.259244 5.462080 6.325414 6.216304 7.354045 7.294314 3.938059 8.513814 8.408377 3.442688 3.443388 9.477435 9.430525 2.181240 2.181384 1.095678 5.907078 8.791853 8.611475 4.346063 4.342965 10.418221 10.343094 2.514207 2.512731 0.000000 C15H10O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,7,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.1,17.1/rA:27O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0645430 0.2944222 0.2640569 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= 39168 LenC2= 6826 LenP2D= 23173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.95D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.830439822831 -726.902827680562 -0.072387857731 -726.992818570056 -0.089990889494 -726.542344443931 0.450474126125 -727.066931978320 -0.524587534389 -727.097640949806 -0.030708971486 -727.097912167210 -0.000271217404 -727.097931669091 -0.000019501881 -727.097942259629 -0.000010590537 -727.097971132198 -0.000028872570 -727.097971207224 -0.000000075025 -727.097971318100 -0.000000110877 -727.097971421624 -0.000000103524 -727.097971439943 -0.000000018318 -727.097971441257 -0.000000001314 -727.097971441306 -0.000000000049 -727.097971441331 -0.000000000025 -727.097971441297 0.000000000034 -727.097971441 18 7.234742008217e+02 -3.821152495050e+03 1.306604064818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243301. IVT= 129876 IEndB= 129876 NGot= 2818572288 MDV= 2653812828 LenX= 2653812828 LenY= 2653776287 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121573. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.11D-15 1.19D-09 XBig12= 4.76D+02 1.40D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.11D-15 1.19D-09 XBig12= 1.45D+02 2.30D+00. 81 vectors produced by pass 2 Test12= 9.11D-15 1.19D-09 XBig12= 4.45D-01 1.01D-01. 81 vectors produced by pass 3 Test12= 9.11D-15 1.19D-09 XBig12= 5.43D-04 3.11D-03. 67 vectors produced by pass 4 Test12= 9.11D-15 1.19D-09 XBig12= 9.83D-08 2.95D-05. 12 vectors produced by pass 5 Test12= 9.11D-15 1.19D-09 XBig12= 9.85D-12 2.42D-07. 3 vectors produced by pass 6 Test12= 9.11D-15 1.19D-09 XBig12= 2.30D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 406 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.750 8.460 146.316 -14.868 -5.898 108.109 402.723 27.290 352.498 -43.803 -11.148 211.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1140.300S 2017-04-14T17:49:00.000+02:00 -18.77521 -18.77451 -10.00759 -10.00742 -9.94534 -9.94530 -9.94507 -9.94463 -9.94291 -9.94279 -9.93399 -9.92538 -9.90805 -9.90755 -9.90725 -9.90681 -9.90661 -0.97129 -0.96725 -0.82451 -0.78499 -0.75943 -0.71446 -0.70753 -0.67608 -0.65645 -0.60591 -0.59265 -0.55032 -0.54080 -0.52110 -0.51834 -0.46923 -0.45187 -0.44722 -0.43993 -0.42827 -0.41606 -0.40526 -0.39661 -0.38930 -0.37516 -0.37394 -0.36921 -0.36209 -0.35694 -0.35250 -0.33559 -0.32722 -0.32014 -0.30589 -0.30079 -0.26261 -0.26200 -0.23531 -0.22771 -0.22499 -0.20533 -0.12640 -0.10619 -0.04161 -0.03919 -0.02824 -0.02352 0.08321 0.08870 0.09195 0.09698 0.10286 0.10632 0.11310 0.12234 0.13129 0.13417 0.13863 0.14537 0.15675 0.16418 0.18112 0.18734 0.19802 0.21158 0.21643 0.22166 0.22766 0.24427 0.24707 0.24853 0.25683 0.27020 0.27423 0.27987 0.29158 0.29620 0.30709 0.31234 0.31607 0.32711 0.33211 0.34129 0.34717 0.34935 0.35281 0.35560 0.36577 0.36984 0.37992 0.38128 0.38604 0.39463 0.40513 0.40621 0.41642 0.42085 0.42786 0.44056 0.44534 0.45081 0.45865 0.46935 0.48093 0.49397 0.50646 0.51819 0.52706 0.53439 0.55017 0.56937 0.58892 0.59226 0.59668 0.61650 0.62747 0.65266 0.65993 0.68163 0.69179 0.70360 0.71862 0.75471 0.77942 0.79230 0.80038 0.82094 0.82970 0.85301 0.87423 0.89213 0.91407 0.92239 0.92721 0.94465 0.95381 0.97999 1.00329 1.01486 1.04172 1.06567 1.09796 1.09984 1.13642 1.15459 1.17056 1.17078 1.20210 1.25463 1.28945 1.33898 1.39917 1.43807 1.49652 1.66099 1.73206 22.24043 22.35789 22.47560 22.54166 22.54611 22.55003 22.55675 22.59451 22.64666 22.66197 22.66517 22.67683 22.69761 22.75978 22.77704 41.52483 41.55513 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.147147 -0.156755 -0.493580 -0.063441 0.002367 0.252259 0.216762 0.542198 -0.369263 -0.362283 -0.405504 -0.368861 -0.208067 -0.206597 -0.227929 -0.229036 -0.240927 0.279888 0.280647 0.279571 0.234265 0.226370 0.242087 0.241914 0.226710 0.225416 0.228935 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 O O C C C C C C C C C C C C C C C -0.147147 -0.156755 -0.213692 -0.063441 0.002367 0.252259 0.216762 0.542198 -0.088615 -0.082712 -0.171238 -0.142491 0.034020 0.035317 -0.001218 -0.003620 -0.011993 0.00000 -1.23518624e+00 3.12373818e-02 4.98709549e-01 2.30749664e+02 8.46022790e+00 1.46316138e+02 -1.48676062e+01 -5.89773171e+00 1.08108661e+02 -6.2426 -0.0007 -0.0006 -0.0005 3.3710 5.8399 15.8358 21.5789 72.9784 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6630 21.5249 72.9726 120.6831 133.9879 179.5089 224.4792 237.1951 267.1090 331.5076 390.8092 401.8945 434.4488 477.1305 499.8808 523.4583 524.3580 588.9391 601.9866 619.2052 678.2417 683.9384 701.3469 747.7095 769.2759 770.3454 796.2620 840.5355 848.3107 859.3380 910.2116 918.5685 973.3647 974.1738 985.3631 990.8849 995.0926 1006.3414 1013.6538 1026.5970 1061.5071 1080.5165 1084.9972 1167.6608 1170.2419 1173.3370 1184.0326 1190.9246 1193.8902 1228.2420 1256.5466 1279.2297 1331.7274 1381.6716 1407.6291 1440.8809 1451.4369 1452.9703 1483.9861 1589.4700 1594.4076 1598.1276 1611.7494 1629.6725 1656.9688 2987.8735 3122.3401 3126.3247 3137.7778 3137.9927 3148.9474 3151.3705 3162.9219 3165.4576 3172.4825 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