Gaussian 09 GINC-KIMIK2124 CBGUSER 000040776 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 233.5642999999999 0 1 AuxInfo=1/0/N:15,16,13,14,11,9,7,10,12,8,1,6,4,5,3,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,13.1,14.1/rA:26ClOOO1O1NCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s2;s2s3;s3s7;s8;s1s7;s6s10;s10;s12;s13;s14s15;s7;s8;s9;s9;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21575.inp" -scrdir="/scratch/" chk=000040776.chk nprocshared=8 mem=31GB #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 000040776 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 (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 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 11 7 8 8 9 6 6 12 9 11 17 10 18 19 20 12 13 21 22 14 15 23 16 24 16 25 26 1.7768 1.4297 1.4359 1.4363 1.4291 1.253 1.2532 1.4223 1.5097 1.5138 1.0978 1.5075 1.0971 1.0957 1.0931 1.3986 1.3984 1.0943 1.0938 1.3949 1.3949 1.0858 1.3949 1.087 1.3948 1.0861 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 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 7 8 4 4 5 2 2 2 9 9 11 2 2 2 3 3 10 3 3 3 7 7 19 8 8 12 1 1 1 7 7 21 6 6 10 10 10 15 12 12 16 13 13 16 14 14 15 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 5 12 12 9 11 17 11 17 17 3 10 18 10 18 18 7 19 20 19 20 20 12 13 13 7 21 22 21 22 22 10 14 14 15 23 23 16 24 24 16 25 25 15 26 26 104.1203 104.9485 122.7189 118.6516 118.6295 103.0315 110.5896 107.5572 113.9487 110.1125 111.1441 109.9205 111.288 110.3618 110.0075 104.7811 110.2891 103.5673 107.8562 110.4766 112.2761 113.3183 109.1116 121.5857 118.9228 119.4915 110.5248 106.6121 107.9273 111.2592 111.3248 109.0218 120.7234 119.0299 120.2466 120.2576 122.5889 117.1535 120.002 122.2702 117.7278 120.0033 120.0462 119.9504 119.9989 120.0373 119.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 9 9 9 8 8 8 4 4 5 5 2 2 2 11 11 11 17 17 17 2 2 2 9 9 9 17 17 17 2 2 3 3 18 18 8 8 13 13 8 8 12 12 6 6 10 10 10 10 23 23 12 12 24 24 13 13 25 25 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 8 8 8 8 8 8 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 11 17 3 10 18 2 10 18 7 19 20 10 14 10 14 3 19 20 3 19 20 3 19 20 1 21 22 1 21 22 1 21 22 12 13 12 13 12 13 6 14 6 14 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26 33.032 155.1744 -83.2909 -16.8762 -139.0017 98.208 -7.556 115.3268 -126.1356 27.5628 -91.6089 149.2163 -179.9147 -0.0017 0.0497 179.9627 -38.2968 77.7897 -158.0257 -158.1494 -42.0629 82.1217 76.1907 -167.7228 -43.5382 64.1442 -54.099 -175.9232 179.6383 61.3952 -60.429 -55.2485 -173.4917 64.6841 -59.6844 120.3602 178.2405 -1.7149 63.1476 -116.8078 -0.0434 -179.9554 179.9118 -0.0002 179.9526 -0.0563 -0.0037 179.9873 -179.9069 0.0704 0.0066 179.9839 0.0013 179.9983 -179.9902 0.0067 -0.009 179.9938 -179.9873 0.0155 0.005 -179.9977 -179.9919 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 156 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6598 LenP2D= 22053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.53D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00386 0.00462 0.00592 0.00916 0.01543 0.02000 0.02110 0.02150 0.02155 0.02158 0.02159 0.02164 0.02840 0.04378 0.04787 0.05178 0.05499 0.05757 0.05918 0.06553 0.07438 0.08525 0.09863 0.10074 0.10901 0.11299 0.15137 0.15441 0.15821 0.15998 0.16002 0.16045 0.16179 0.16745 0.19847 0.22008 0.22370 0.22424 0.23302 0.24627 0.25056 0.25910 0.26712 0.28544 0.29246 0.30898 0.31565 0.33868 0.34054 0.34176 0.34305 0.34391 0.34489 0.34904 0.35265 0.35277 0.35383 0.35825 0.37755 0.38296 0.40218 0.41880 0.42476 0.43025 0.46049 0.46292 0.46462 0.52901 0.75227 0.78831 0.81864 RFO step: Lambda=-6.82557659D-08. 1 2 3 0.00168489 0.00000240 0.00000000 0.00000267 0.00000210 0.00000210 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 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 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 3.55202 2.79716 2.77979 2.79352 2.79664 2.43633 2.43926 2.81624 2.96985 2.86973 2.09404 2.86508 2.09021 2.08743 2.08810 2.68596 2.67155 2.07902 2.08086 2.66958 2.66858 2.06490 2.66081 2.06556 2.67089 2.06925 2.06833 1.80828 1.84426 2.15829 2.05342 2.07086 1.80652 1.90855 1.90966 1.96493 1.93094 1.93829 1.82632 1.90548 1.91810 1.93072 1.90789 1.96990 1.83961 1.86861 1.92220 1.97056 1.94221 1.91754 2.15167 2.08128 2.04876 1.94913 1.85706 1.83732 1.93627 1.94093 1.93930 2.13238 2.02213 2.12851 2.11725 2.05431 2.11160 2.08575 2.07295 2.12449 2.09846 2.08820 2.09650 2.08740 2.09142 2.10437 0.58924 2.68703 -1.46965 -0.74375 -2.81093 1.30292 0.59015 2.64012 -1.46351 -0.21222 -2.31454 1.88443 2.73652 -0.42450 -0.44108 2.68109 -0.23261 1.80138 -2.31603 -2.29155 -0.25757 1.90821 1.81141 -2.43779 -0.27201 1.26132 -0.80722 -2.97505 -3.02404 1.19060 -0.97724 -0.84785 -2.91639 1.19896 -1.18346 1.89827 3.09901 -0.10244 0.95511 -2.24634 -0.09432 3.06788 3.10610 -0.01489 -3.08978 0.04509 -0.00454 3.13032 -3.10011 0.04083 0.02210 -3.12014 0.01663 -3.13285 -3.11802 0.01569 -0.00956 3.13015 3.13270 -0.01078 -0.00935 3.13413 3.14016 0.00046 0.00004 -0.00002 -0.00007 -0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00000 -0.00005 -0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00007 0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00008 -0.00024 0.00008 -0.00004 -0.00004 -0.00008 0.00003 0.00019 0.00013 -0.00004 -0.00003 0.00000 -0.00005 0.00004 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00042 -0.00040 -0.00002 0.00009 -0.00008 0.00015 -0.00023 0.00004 0.00008 0.00004 -0.00007 -0.00017 -0.00001 0.00012 0.00000 -0.00012 0.00016 0.00009 -0.00013 0.00008 0.00018 -0.00016 -0.00005 -0.00005 -0.00001 0.00005 -0.00012 -0.00005 -0.00010 -0.00009 0.00021 0.00013 -0.00009 0.00012 -0.00004 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00002 0.00002 -0.00005 -0.00207 -0.00201 -0.00221 0.00008 0.00018 -0.00009 0.00197 0.00186 0.00198 -0.00321 -0.00339 -0.00330 0.00107 0.00105 0.00099 0.00097 0.00334 0.00333 0.00327 0.00348 0.00347 0.00341 0.00348 0.00347 0.00341 0.00037 0.00057 0.00031 0.00046 0.00065 0.00040 0.00052 0.00071 0.00045 0.00116 0.00107 0.00137 0.00129 0.00141 0.00133 -0.00017 -0.00015 -0.00009 -0.00007 0.00015 -0.00001 0.00007 -0.00009 0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00015 0.00012 0.00004 0.00009 0.00008 0.00013 -0.00004 -0.00009 -0.00001 -0.00006 0.00005 0.00005 -0.00007 -0.00014 -0.00014 0.00002 0.00004 -0.00008 0.00014 -0.00002 0.00000 0.00007 0.00006 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00006 0.00006 0.00000 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00017 -0.00010 -0.00007 0.00005 -0.00010 -0.00001 0.00015 -0.00003 -0.00005 0.00011 0.00004 0.00001 0.00003 0.00005 -0.00022 0.00002 -0.00003 0.00004 0.00009 -0.00009 -0.00003 -0.00009 0.00011 -0.00001 -0.00004 0.00003 0.00003 -0.00007 0.00004 0.00001 -0.00006 0.00001 0.00005 -0.00002 0.00004 -0.00002 -0.00003 0.00008 -0.00005 0.00001 -0.00004 0.00003 0.00000 -0.00005 0.00005 -0.00057 -0.00043 -0.00056 0.00022 0.00011 0.00035 0.00023 0.00035 0.00013 -0.00051 -0.00061 -0.00058 -0.00069 -0.00075 -0.00064 -0.00070 0.00066 0.00068 0.00064 0.00068 0.00071 0.00067 0.00066 0.00068 0.00064 -0.00018 -0.00015 -0.00015 -0.00011 -0.00008 -0.00007 -0.00008 -0.00005 -0.00004 0.00041 0.00057 0.00023 0.00040 0.00030 0.00047 0.00005 0.00011 -0.00012 -0.00006 -0.00016 -0.00015 0.00000 0.00000 0.00013 0.00010 0.00007 0.00004 0.00005 0.00006 0.00004 0.00005 -0.00003 -0.00007 0.00001 -0.00004 -0.00003 0.00002 -0.00004 0.00001 0.00018 -0.00004 -0.00031 -0.00006 -0.00018 -0.00002 -0.00004 -0.00005 0.00034 0.00010 -0.00004 0.00004 0.00007 -0.00006 0.00005 -0.00002 -0.00002 -0.00001 -0.00004 -0.00006 0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00047 -0.00041 0.00016 -0.00001 -0.00015 0.00020 -0.00033 0.00003 0.00022 0.00001 -0.00011 -0.00006 0.00003 0.00013 0.00002 -0.00006 -0.00006 0.00012 -0.00016 0.00012 0.00027 -0.00025 -0.00008 -0.00014 0.00010 0.00004 -0.00016 -0.00002 -0.00007 -0.00015 0.00024 0.00015 -0.00015 0.00013 0.00001 -0.00005 0.00008 -0.00002 -0.00003 0.00008 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00264 -0.00244 -0.00277 0.00030 0.00029 0.00026 0.00220 0.00221 0.00210 -0.00372 -0.00401 -0.00389 0.00038 0.00030 0.00035 0.00027 0.00399 0.00401 0.00391 0.00416 0.00418 0.00408 0.00414 0.00416 0.00406 0.00019 0.00041 0.00016 0.00035 0.00058 0.00032 0.00044 0.00066 0.00041 0.00156 0.00165 0.00160 0.00169 0.00171 0.00180 -0.00012 -0.00004 -0.00021 -0.00012 -0.00001 -0.00016 0.00006 -0.00009 0.00017 0.00010 0.00009 0.00002 0.00003 0.00001 0.00019 0.00017 0.00001 0.00001 0.00009 0.00009 -0.00007 -0.00007 -0.00005 -0.00006 3.55220 2.79713 2.77948 2.79346 2.79646 2.43632 2.43922 2.81619 2.97018 2.86984 2.09401 2.86512 2.09028 2.08737 2.08815 2.68595 2.67152 2.07901 2.08083 2.66952 2.66862 2.06489 2.66083 2.06556 2.67088 2.06925 2.06833 1.80875 1.84385 2.15845 2.05341 2.07072 1.80672 1.90822 1.90969 1.96516 1.93095 1.93817 1.82627 1.90551 1.91823 1.93074 1.90783 1.96985 1.83973 1.86844 1.92232 1.97082 1.94196 1.91746 2.15153 2.08138 2.04880 1.94898 1.85704 1.83725 1.93612 1.94117 1.93945 2.13223 2.02226 2.12852 2.11720 2.05438 2.11158 2.08572 2.07303 2.12444 2.09846 2.08820 2.09649 2.08742 2.09140 2.10437 0.58660 2.68460 -1.47242 -0.74345 -2.81064 1.30318 0.59235 2.64233 -1.46141 -0.21595 -2.31855 1.88055 2.73690 -0.42420 -0.44073 2.68136 -0.22862 1.80539 -2.31212 -2.28739 -0.25339 1.91229 1.81555 -2.43363 -0.26795 1.26151 -0.80681 -2.97489 -3.02370 1.19117 -0.97691 -0.84741 -2.91573 1.19937 -1.18190 1.89992 3.10062 -0.10076 0.95683 -2.24455 -0.09444 3.06784 3.10589 -0.01501 -3.08979 0.04492 -0.00448 3.13023 -3.09994 0.04093 0.02219 -3.12012 0.01666 -3.13284 -3.11783 0.01586 -0.00955 3.13017 3.13278 -0.01069 -0.00942 3.13406 3.14011 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.006484 0.001684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.553873e-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 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 11 7 8 8 9 6 6 12 9 11 17 10 18 19 20 12 13 21 22 14 15 23 16 24 16 25 26 1.8796 1.4802 1.471 1.4783 1.4799 1.2893 1.2908 1.4903 1.5716 1.5186 1.1081 1.5161 1.1061 1.1046 1.105 1.4214 1.4137 1.1002 1.1011 1.4127 1.4122 1.0927 1.408 1.093 1.4134 1.095 1.0945 -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 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 7 8 4 4 5 2 2 2 9 9 11 2 2 2 3 3 10 3 3 3 7 7 19 8 8 12 1 1 1 7 7 21 6 6 10 10 10 15 12 12 16 13 13 16 14 14 15 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 5 12 12 9 11 17 11 17 17 3 10 18 10 18 18 7 19 20 19 20 20 12 13 13 7 21 22 21 22 22 10 14 14 15 23 23 16 24 24 16 25 25 15 26 26 103.6068 105.6682 123.6611 117.6525 118.6517 103.5062 109.3521 109.4155 112.5825 110.6346 111.0557 104.6405 109.1761 109.8988 110.6221 109.3142 112.8671 105.4021 107.0632 110.1341 112.9047 111.2805 109.8672 123.2818 119.2487 117.3851 111.677 106.4016 105.2707 110.9402 111.2068 111.1139 122.1761 115.8596 121.9546 121.3097 117.7031 120.986 119.5046 118.7712 121.7243 120.2327 119.6453 120.1204 119.599 119.8296 120.5713 -DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 7 7 7 9 9 9 8 8 8 4 4 5 5 2 2 2 11 11 11 17 17 17 2 2 2 9 9 9 17 17 17 2 2 3 3 18 18 8 8 13 13 8 8 12 12 6 6 10 10 10 10 23 23 12 12 24 24 13 13 25 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 8 8 8 8 8 8 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 11 17 3 10 18 2 10 18 7 19 20 10 14 10 14 3 19 20 3 19 20 3 19 20 1 21 22 1 21 22 1 21 22 12 13 12 13 12 13 6 14 6 14 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 33.7607 153.9557 -84.2049 -42.6135 -161.0546 74.652 33.8132 151.2678 -83.8529 -12.1595 -132.6133 107.97 156.791 -24.3221 -25.2718 153.6151 -13.3274 103.2115 -132.6986 -131.2964 -14.7574 109.3324 103.7861 -139.675 -15.5851 72.2685 -46.2504 -170.458 -173.265 68.2161 -55.9915 -48.5781 -167.097 68.6954 -67.8074 108.7627 177.5604 -5.8696 54.724 -128.706 -5.4039 175.7767 177.9664 -0.853 -177.0311 2.5833 -0.2601 179.3543 -177.6235 2.3397 1.2661 -178.7708 0.9526 -179.4992 -178.6492 0.899 -0.5478 179.3446 179.4902 -0.6174 -0.5359 179.5726 179.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.5642999999999 AuxInfo=1/0/N:15,16,13,14,11,9,7,10,12,8,1,6,4,5,3,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,13.1,14.1/rA:26ClOOO1O1NCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s2;s2s3;s3s7;s8;s1s7;s6s10;s10;s12;s13;s14s15;s7;s8;s9;s9;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.095910 0.000000 4.976299 2.351658 0.000000 6.040985 4.134513 5.576588 0.000000 4.408982 2.297723 3.907037 2.199469 0.000000 5.276831 2.983316 4.327497 1.252950 1.253156 0.000000 2.708218 1.429688 2.309548 5.552615 3.614199 4.405738 0.000000 4.488956 1.435917 1.436323 4.168325 2.492751 2.915474 2.259982 0.000000 4.101745 2.301459 1.429132 6.211186 4.440145 4.987682 1.509734 2.272538 0.000000 5.449737 2.430241 2.411871 3.576708 2.739168 2.451844 3.503306 1.507471 3.312424 0.000000 1.776754 2.420283 3.668892 6.209273 4.481250 5.209249 1.513788 3.588347 2.535002 4.569698 0.000000 5.770635 3.037337 3.730469 2.302522 2.302433 1.422262 4.375348 2.537175 4.528179 1.398626 5.264111 0.000000 6.416921 3.501557 2.678414 4.718501 4.135915 3.724149 4.257801 2.503362 3.578508 1.398353 5.251669 2.416025 0.000000 6.947379 4.340685 4.828554 2.702619 3.559303 2.427797 5.637394 3.814861 5.638543 2.422301 6.414033 1.394941 2.789718 0.000000 7.492838 4.677281 4.070944 4.926073 4.946986 4.211913 5.546663 3.792446 4.908647 2.422156 6.403844 2.789788 1.394893 2.415922 0.000000 7.725793 5.016726 4.964156 4.097185 4.717479 3.708534 6.131171 4.304167 5.795547 2.796962 6.912989 2.416111 2.415958 1.394915 1.394768 0.000000 2.879151 2.048414 2.692281 5.900367 3.775175 4.773687 1.097773 2.674129 2.150397 4.115224 2.166917 4.938999 4.966620 6.282529 6.304252 6.866230 0.000000 4.910059 2.088510 2.017626 4.129888 2.316626 2.936859 2.842717 1.097137 3.017636 2.150159 4.262874 2.870150 3.204401 4.176523 4.412868 4.802186 2.842932 0.000000 4.396068 2.724305 2.050197 6.375343 4.873065 5.204939 2.175780 2.766867 1.095710 3.361032 2.703439 4.554567 3.341373 5.477523 4.519354 5.462934 3.071658 3.720838 0.000000 4.589306 3.266560 2.080948 7.230427 5.362144 5.996510 2.186492 3.190213 1.093124 4.298668 3.013094 5.559029 4.438951 6.667232 5.766615 6.754802 2.439686 3.732355 1.783201 0.000000 2.337937 2.656073 3.915041 6.091301 4.665852 5.154184 2.165689 3.779313 2.822032 4.424873 1.094265 5.050681 4.963227 6.035011 5.962052 6.437414 3.079486 4.639617 2.559041 3.463499 0.000000 2.355744 3.373221 4.140244 7.285723 5.490601 6.258055 2.166122 4.372035 2.815447 5.432669 1.093761 6.253048 5.970565 7.395986 7.158771 7.795811 2.553215 5.005994 2.985103 2.898750 1.781548 0.000000 6.573684 3.776596 2.311533 5.704447 4.838769 4.629888 4.175855 2.742251 3.149703 2.184029 5.192332 3.418279 1.085816 3.874568 2.123010 3.379863 4.860549 3.466225 2.871988 3.823172 4.960838 5.738294 0.000000 7.463929 5.089226 5.831137 2.428190 3.931300 2.685154 6.452650 4.712388 6.605400 3.421541 7.140764 2.178659 3.876098 1.086995 3.385117 2.130328 7.060556 4.971163 6.458537 7.652583 6.745995 8.168147 4.960344 0.000000 8.321768 5.569275 4.671488 5.988102 6.012341 5.298029 6.285441 4.657274 5.450671 3.406063 7.099530 3.875922 2.154663 3.399872 1.086134 2.153532 7.066646 5.297380 4.951411 6.195821 6.608255 7.758593 2.434397 4.275315 0.000000 8.692123 6.071702 6.014025 4.749801 5.674857 4.580455 7.186095 5.390239 6.825376 3.883068 7.902888 3.400598 3.399954 2.154565 2.153651 1.086106 7.943158 5.868447 6.423427 7.770696 7.358445 8.782392 4.268639 2.444427 2.479479 0.000000 0.7514886 0.3281883 0.2570956 -14.20934 -10.01251 -9.97465 -9.97264 -9.96529 -9.96005 -9.94811 -9.93652 -9.93431 -9.93209 -9.92993 -9.17121 -6.99708 -6.98289 -6.98256 -1.14145 -1.03820 -0.97251 -0.94297 -0.83571 -0.80476 -0.75909 -0.74786 -0.70771 -0.65970 -0.63369 -0.61073 -0.56822 -0.56514 -0.54837 -0.50230 -0.49410 -0.48844 -0.46999 -0.46551 -0.45847 -0.43986 -0.42694 -0.42288 -0.40738 -0.40485 -0.39480 -0.38915 -0.36756 -0.35798 -0.35283 -0.33879 -0.32113 -0.30706 -0.26645 -0.26373 -0.25942 -0.25591 -0.25397 -0.25269 -0.24224 -0.22473 -0.21859 -0.12790 -0.06641 -0.04221 -0.00242 0.05046 0.06893 0.07394 0.08701 0.09334 0.09808 0.10243 0.11751 0.12052 0.12604 0.13803 0.14497 0.15271 0.15869 0.16079 0.16737 0.18821 0.19283 0.20382 0.20648 0.21918 0.23352 0.24182 0.24883 0.25289 0.27172 0.27751 0.28361 0.29186 0.30821 0.31216 0.32093 0.32232 0.34385 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0.16536 0.96134 -2.49857 0.01886 -0.19094 0.49289 0.03287 -0.00152 0.00656 -0.00676 -0.00068 -0.08195 0.01233 -0.09642 -0.03415 -0.00147 -0.07938 0.05129 -0.02375 0.05403 -0.03152 -0.06337 -0.00470 -0.01283 0.02475 0.04390 -0.00026 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22406 0.97379 1.01189 1.08441 0.91910 1.80205 1.78341 1.80314 0.22731 0.22870 0.22738 0.91554 0.68013 0.92738 0.92660 0.52709 0.97061 1.13241 0.85920 0.95301 0.91452 0.98021 1.18553 1.25915 0.16936 0.36820 0.39330 1.13233 0.85935 0.94444 0.89849 1.10760 1.08377 1.25167 0.29850 0.29021 0.38343 1.13266 0.85890 0.98413 0.91897 1.16589 1.06703 1.09185 0.34127 0.27285 0.37045 1.13270 0.85881 0.98905 0.92847 0.92558 1.38301 1.01038 0.17016 0.42884 0.32574 1.15950 0.83051 0.89643 0.58532 0.97188 1.01507 0.99057 0.09696 0.15924 0.26989 1.17435 0.81406 0.75020 0.49292 0.80016 0.84998 0.94731 -0.00743 0.05344 0.08477 1.17445 0.81379 0.75897 0.57705 0.85238 0.72852 0.94792 -0.01685 0.09874 0.18476 1.17431 0.81412 0.74864 0.59314 0.81573 0.93439 0.88756 0.12843 0.12061 0.15021 1.17433 0.81379 0.76319 0.36633 0.89859 0.93154 0.78705 -0.07471 -0.08530 0.13485 1.17427 0.81410 0.72625 0.80330 0.95316 0.77509 0.93967 0.24926 0.07878 0.18681 1.17425 0.81382 0.76501 0.34157 0.93088 0.83078 0.86932 -0.05827 -0.03290 0.15748 1.17434 0.81400 0.75333 0.55568 0.90692 0.94732 0.78187 0.06017 0.15821 0.18661 1.17435 0.81399 0.75698 0.54343 0.89528 0.96492 0.77055 0.11974 0.13558 0.18849 1.17440 0.81405 0.76001 0.52464 0.89953 0.94896 0.76763 0.03324 0.11146 0.19926 1.17438 0.81411 0.75708 0.52182 0.92118 0.91707 0.78816 0.15289 -0.06154 0.21718 0.51805 0.22875 0.51699 0.21538 0.51988 0.27690 0.51772 0.24394 0.51059 0.21708 0.51234 0.22700 0.51326 0.20318 0.51001 0.20013 0.51905 0.23605 0.51818 0.23613 -0.7556 -6.5254 -1.4735 6.7323 -85.4769 -108.3097 -98.6669 -4.6747 3.7263 3.6715 12.0076 -10.8252 -1.1824 -4.6747 3.7263 3.6715 -121.4017 -71.0118 29.4593 -29.6363 -57.7083 -2.7955 -31.9982 -2.9015 -5.1083 4.3746 -3460.6858 -1471.5558 -420.7328 -232.4636 196.3071 -46.5251 36.7315 77.6354 42.2548 -830.8186 -666.4814 -321.2965 50.6134 45.5311 -50.1151 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 0 233.5642999999999 AuxInfo=1/0/N:15,16,13,14,11,9,7,10,12,8,1,6,4,5,3,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,13.1,14.1/rA:26ClOOO1O1NCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s2;s2s3;s3s7;s8;s1s7;s6s10;s10;s12;s13;s14s15;s7;s8;s9;s9;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289960 0.000000 5.148612 2.334175 0.000000 6.198003 4.250346 5.716771 0.000000 5.390302 3.083172 4.218040 2.274460 0.000000 5.708505 3.275071 4.499442 1.289253 1.290800 0.000000 2.819205 1.480193 2.428050 5.585938 4.103919 4.592322 0.000000 4.698708 1.471003 1.478269 4.267130 2.793545 3.049293 2.319333 0.000000 4.257114 2.397375 1.479917 6.441843 4.830506 5.291506 1.571576 2.357348 0.000000 5.668252 2.434678 2.462253 3.657050 2.912111 2.548965 3.658834 1.516134 3.661604 0.000000 1.879648 2.446802 3.624018 6.392325 5.269452 5.591728 1.518597 3.633789 2.570787 4.742980 0.000000 6.053773 3.133622 3.813812 2.380458 2.394132 1.490292 4.538285 2.585343 4.883260 1.421351 5.535170 0.000000 6.574053 3.433771 2.734928 4.785013 4.297147 3.813311 4.472025 2.528201 4.077213 1.413721 5.403265 2.422265 0.000000 7.191465 4.402542 4.932858 2.755067 3.592590 2.460318 5.836364 3.883201 6.099897 2.478158 6.710805 1.412680 2.819905 0.000000 7.645629 4.623734 4.143385 4.990212 5.064186 4.289698 5.786119 3.838729 5.469853 2.463266 6.608161 2.801900 1.412152 2.438464 0.000000 7.919368 5.020294 5.064202 4.154355 4.785773 3.765691 6.367905 4.372875 6.345411 2.858566 7.184206 2.436693 2.449841 1.408037 1.413374 0.000000 2.923644 2.123530 3.059893 5.651885 3.913505 4.675782 1.108120 2.766030 2.219281 4.200802 2.177897 4.920142 5.193938 6.297940 6.514991 6.988258 0.000000 5.017289 2.120111 2.119042 4.223479 2.280455 2.962895 2.679636 1.106093 2.799293 2.196689 4.146822 2.912481 3.329353 4.274674 4.561329 4.944964 2.672757 0.000000 4.494278 3.047217 2.090381 7.186031 5.773317 6.086087 2.245290 3.167126 1.104618 4.236212 2.631066 5.517400 4.357756 6.609646 5.672064 6.675969 3.072687 3.803140 0.000000 4.807438 3.242847 2.130003 7.078742 5.221962 5.886149 2.225160 3.019717 1.104977 4.410252 3.242537 5.603843 4.864140 6.869955 6.272931 7.154350 2.379686 3.096348 1.808525 0.000000 2.431312 2.606250 3.696196 6.441034 5.614864 5.696398 2.170417 3.776560 2.895078 4.605439 1.100168 5.417933 5.050008 6.437015 6.137521 6.756515 3.087455 4.528557 2.650457 3.785054 0.000000 2.415754 3.409925 4.123829 7.434323 6.158249 6.590311 2.174499 4.414479 2.801013 5.632475 1.101146 6.526453 6.204555 7.725420 7.459713 8.140802 2.590613 4.837277 2.668026 3.193066 1.815400 0.000000 6.625216 3.602035 2.270252 5.745482 4.980173 4.693422 4.317565 2.686590 3.576399 2.151485 5.204871 3.406414 1.092696 3.912413 2.185629 3.445635 5.112726 3.535039 3.681683 4.322786 4.834587 5.856524 0.000000 7.666248 5.130141 5.912878 2.395923 3.843107 2.617374 6.590217 4.745628 7.012811 3.453159 7.418662 2.162597 3.912398 1.093046 3.441943 2.189950 6.959632 5.009758 7.567743 7.763690 7.178688 8.468106 5.004675 0.000000 8.438641 5.488610 4.731239 6.059265 6.137620 5.384504 6.535627 4.700848 6.039138 3.448342 7.278064 3.896855 2.173222 3.432474 1.095000 2.179433 7.332219 5.461224 6.085005 6.827105 6.719004 8.058420 2.516411 4.354304 0.000000 8.874448 6.075453 6.121679 4.802474 5.722327 4.630558 7.435022 5.467213 7.408036 3.953077 8.191007 3.429400 3.444472 2.171104 2.183844 1.094512 8.068708 6.024284 7.687457 8.225959 7.703357 9.156062 4.356407 2.527328 2.519551 0.000000 0.6861482 0.2954034 0.2412412 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6521 LenP2D= 21558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.99D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1201.29774822935 -1201.23754283689 0.060205392456 -1201.52856260379 -0.291019766899 -1201.28445856773 0.244104036062 -1201.59462097025 -0.310162402516 -1201.62322888497 -0.028607914723 -1201.62580173108 -0.002572846112 -1201.62604845600 -0.000246724917 -1201.62606763365 -0.000019177656 -1201.62606848566 -0.000000852008 -1201.62624728257 -0.000178796908 -1201.62624734093 -0.000000058359 -1201.62624668832 0.000000652612 -1201.62624757042 -0.000000882102 -1201.62624762731 -0.000000056895 -1201.62624762854 -0.000000001227 -1201.62624762862 -0.000000000076 -1201.62624762863 -0.000000000014 -1201.62624762864 -0.000000000005 -1201.62624763 19 1.198449500103e+03 -5.314688103072e+03 1.671702257031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 4160749568 MDV= 4002798042 LenX= 4002798042 LenY= 4002762257 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97259487e-01 -2.56730821e+00 -5.79714032e-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 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014041307 0.038704830 -0.001204432 -0.001832323 -0.001127264 -0.021280796 0.000060043 -0.016002508 0.016467854 -0.034662263 0.041272875 -0.014024150 0.030611570 0.012934366 0.029639352 -0.000337421 0.001941874 0.001199502 0.028035737 -0.001972148 -0.005454682 -0.027973561 0.010711512 0.023065074 0.016632560 -0.022109329 -0.012188585 0.014050736 -0.004174324 0.001854985 -0.009143687 -0.024123512 -0.001624508 -0.013814380 -0.022722658 -0.008063285 -0.002794436 -0.008447981 -0.002049152 -0.016345699 0.006180016 -0.006461631 -0.004900159 -0.007175831 -0.003039527 -0.007979154 0.000300959 -0.003539509 0.009035969 -0.000126854 0.005725411 -0.000877155 0.005718146 0.005998439 0.002888253 -0.001708194 -0.012125470 0.002107173 -0.004179823 0.004651683 -0.004453358 -0.003249291 -0.002495682 0.003903588 -0.003910262 0.001777968 0.008138729 0.000921979 0.005002974 0.002934421 0.007360256 0.001946514 -0.001864692 -0.005788148 -0.001460694 -0.005461797 0.000771314 -0.002317652 0.041272875 0.013336848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.66168423705 -1201.66172425518 -0.000040018127 -1201.66172219897 0.000002056205 -1201.66172448057 -0.000002281593 -1201.66172467405 -0.000000193480 -1201.66172473689 -0.000000062843 -1201.66172473832 -0.000000001431 -1201.66172473857 -0.000000000243 -1201.66172473856 0.000000000010 -1201.66172473859 -0.000000000029 -1201.66172474 10 1.197056142498e+03 -5.226357854526e+03 1.628421780052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 4160749568 MDV= 4002798042 LenX= 4002798042 LenY= 4002762257 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= 17766 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 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 -100.690964 -18.804248 -18.804037 -18.792115 -18.791989 -14.214928 -10.017445 -9.985117 -9.984730 -9.974662 -9.970374 -9.957094 -9.942132 -9.939408 -9.938744 -9.933976 -9.169601 -6.995727 -6.981612 -6.981273 -1.114047 -1.008631 -0.958153 -0.920550 -0.824883 -0.783986 -0.745296 -0.739370 -0.704004 -0.654028 -0.631040 -0.609729 -0.567592 -0.559802 -0.547973 -0.500411 -0.479357 -0.469416 -0.467255 -0.460912 -0.455779 -0.442265 -0.433119 -0.417419 -0.410572 -0.403298 -0.389802 -0.377169 -0.369519 -0.354680 -0.351207 -0.338872 -0.315721 -0.301469 -0.272418 -0.266668 -0.261209 -0.259378 -0.256500 -0.254979 -0.242267 -0.238331 -0.231236 -0.140114 -0.071765 -0.057036 -0.035802 0.018869 0.042094 0.049888 0.071302 0.082341 0.095183 0.095951 0.102999 0.115110 0.117469 0.126652 0.129111 0.131431 0.143566 0.152822 0.157103 0.176313 0.183227 0.193384 0.197422 0.218704 0.225180 0.228684 0.243214 0.250273 0.258249 0.266738 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22403 0.97409 1.01210 1.08468 0.92606 1.80221 1.78315 1.80192 0.22764 0.22921 0.22782 0.91353 0.67034 0.90791 0.95794 0.57837 0.96887 1.13249 0.85919 0.95496 0.93079 0.94508 1.25248 1.18924 0.18892 0.42816 0.36866 1.13243 0.85927 0.94826 0.92078 0.97468 1.06607 1.35877 0.23719 0.31757 0.47099 1.13277 0.85881 0.99219 0.93223 1.11067 1.03851 1.13498 0.35903 0.26910 0.36690 1.13276 0.85883 0.99088 0.93343 0.96611 1.37476 0.94710 0.26998 0.45502 0.27042 1.15967 0.83047 0.89435 0.65603 0.95860 0.99042 0.95591 0.19483 0.14470 0.19026 1.17446 0.81406 0.74885 0.52487 0.75332 0.87701 0.91688 -0.01701 0.09913 0.07103 1.17457 0.81388 0.76141 0.60978 0.85384 0.71923 0.91322 -0.00841 0.07391 0.16043 1.17443 0.81415 0.74677 0.61908 0.71546 0.90455 0.96273 0.07257 0.11533 0.19645 1.17435 0.81384 0.75781 0.41372 0.88991 0.91302 0.79583 -0.11470 -0.10064 0.14579 1.17442 0.81407 0.72947 0.81666 0.94934 0.73069 0.92301 0.22413 0.11842 0.17712 1.17439 0.81383 0.76293 0.42250 0.91707 0.80351 0.84870 -0.06996 -0.04982 0.15569 1.17439 0.81400 0.75481 0.57556 0.90940 0.93849 0.76477 0.06222 0.17505 0.18316 1.17439 0.81402 0.75689 0.55880 0.88940 0.95753 0.76676 0.11091 0.13107 0.18613 1.17443 0.81410 0.75880 0.53635 0.89576 0.93517 0.76663 0.03436 0.09889 0.20753 1.17441 0.81414 0.75686 0.53815 0.92235 0.90380 0.77995 0.14698 -0.04340 0.21710 0.51253 0.23145 0.51043 0.23306 0.51448 0.26359 0.51420 0.26444 0.50584 0.21652 0.50867 0.23165 0.50875 0.20049 0.50682 0.21055 0.51428 0.24542 0.51380 0.24240 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 Cl O O O O N C C C C C C C C C C H H H H H H H H H H -0.033706 -0.249963 -0.286007 -0.195197 -0.199296 0.024748 0.037403 -0.071864 -0.321510 0.311064 -0.657329 0.221149 -0.351842 -0.345892 -0.222021 -0.210340 0.256015 0.256509 0.221921 0.221359 0.277642 0.259674 0.290757 0.282627 0.240298 0.243803 0.00000 -1.65857191e-01 -2.35264275e+00 -1.45965272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4216 -5.9798 -0.3710 6.0061 -80.1283 -108.4564 -101.6137 -5.9235 7.6963 3.3479 16.6045 -11.7237 -4.8809 -5.9235 7.6963 3.3479 -113.4783 -54.0117 49.9843 -26.2110 -55.1327 14.4789 -28.1029 -12.0423 -0.0056 3.8994 -3663.5866 -1486.8683 -590.1445 -209.7484 332.0480 4.5705 24.3908 192.6261 16.1699 -858.9646 -750.4953 -346.4808 65.8574 79.8031 -40.5538 0 -1201.6617247 4.437E-9 2.273E-5 12.345062,-8.7162489,-3.6288131,-4.4039405,5.7220461,2.4891153 C01 [X(C10H10Cl1N1O4)] -0.1658572 -2.3526427 -0.1459653 @ 0.000007714 0.000038094 -0.000001577 -0.000034514 -0.000035483 0.000059809 0.000039119 0.000022224 0.000004366 -0.000020175 -0.000005431 -0.000021392 0.000002918 -0.000041488 -0.000012475 0.000026427 0.000018114 0.000002851 0.000004259 0.000014934 -0.000015983 0.000075744 0.000031395 -0.000071724 -0.000069739 -0.000018174 0.000027084 -0.000026421 -0.000009184 -0.000014728 0.000014996 -0.000036562 0.000004262 -0.000027240 0.000007164 -0.000006041 0.000016327 0.000007925 0.000017276 0.000035677 0.000013637 0.000010529 -0.000020925 0.000000927 -0.000008134 -0.000000478 -0.000025149 -0.000006198 -0.000000362 0.000004304 -0.000000179 -0.000014155 0.000005258 0.000016688 0.000008653 -0.000001087 0.000013867 0.000005132 0.000003549 0.000009905 -0.000013027 0.000009199 0.000009750 -0.000005762 0.000008455 -0.000008044 0.000001813 -0.000000645 0.000001645 -0.000010816 -0.000006335 -0.000010940 0.000004019 -0.000005157 0.000004183 0.000000818 -0.000000484 -0.000004799 233.5642999999999 AuxInfo=1/0/N:15,16,13,14,11,9,7,10,12,8,1,6,4,5,3,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,13.1,14.1/rA:26ClOOO1O1NCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s2;s2s3;s3s7;s8;s1s7;s6s10;s10;s12;s13;s14s15;s7;s8;s9;s9;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000040776 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.5642999999999 0 1 AuxInfo=1/0/N:15,16,13,14,11,9,7,10,12,8,1,6,4,5,3,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,13.1,14.1/rA:26ClOOO1O1NCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s2;s2s3;s3s7;s8;s1s7;s6s10;s10;s12;s13;s14s15;s7;s8;s9;s9;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23651.inp" -scrdir="/scratch/" chk=000040776-Freq.chk nprocshared=8 mem=31GB #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 000040776 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 (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| 0.000173 0.000039 0.114355 0.033048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.871495e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.2181983197 188 436 188 63 63 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 26 26 26 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 0 233.5642999999999 AuxInfo=1/0/N:15,16,13,14,11,9,7,10,12,8,1,6,4,5,3,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,13.1,14.1/rA:26ClOOO1O1NCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s2;s2s3;s3s7;s8;s1s7;s6s10;s10;s12;s13;s14s15;s7;s8;s9;s9;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289961 0.000000 5.148613 2.334175 0.000000 6.198004 4.250346 5.716772 0.000000 5.390302 3.083172 4.218041 2.274459 0.000000 5.708505 3.275071 4.499443 1.289252 1.290799 0.000000 2.819205 1.480193 2.428051 5.585938 4.103919 4.592322 0.000000 4.698708 1.471003 1.478270 4.267130 2.793545 3.049293 2.319333 0.000000 4.257115 2.397374 1.479917 6.441842 4.830507 5.291506 1.571576 2.357348 0.000000 5.668253 2.434679 2.462254 3.657049 2.912110 2.548964 3.658834 1.516134 3.661604 0.000000 1.879648 2.446802 3.624018 6.392325 5.269452 5.591728 1.518597 3.633789 2.570788 4.742980 0.000000 6.053774 3.133622 3.813813 2.380459 2.394133 1.490293 4.538285 2.585344 4.883260 1.421351 5.535170 0.000000 6.574053 3.433771 2.734929 4.785013 4.297147 3.813312 4.472025 2.528201 4.077213 1.413721 5.403265 2.422265 0.000000 7.191466 4.402542 4.932858 2.755067 3.592590 2.460319 5.836364 3.883201 6.099896 2.478158 6.710804 1.412679 2.819905 0.000000 7.645629 4.623735 4.143385 4.990212 5.064187 4.289699 5.786119 3.838729 5.469852 2.463266 6.608161 2.801900 1.412152 2.438464 0.000000 7.919369 5.020294 5.064203 4.154355 4.785773 3.765692 6.367905 4.372875 6.345410 2.858566 7.184206 2.436693 2.449841 1.408037 1.413374 0.000000 2.923644 2.123530 3.059893 5.651885 3.913506 4.675782 1.108120 2.766030 2.219281 4.200803 2.177896 4.920143 5.193938 6.297941 6.514992 6.988258 0.000000 5.017289 2.120111 2.119042 4.223479 2.280456 2.962895 2.679636 1.106093 2.799292 2.196690 4.146822 2.912482 3.329353 4.274675 4.561329 4.944965 2.672757 0.000000 4.494277 3.047217 2.090381 7.186031 5.773318 6.086087 2.245290 3.167126 1.104619 4.236213 2.631065 5.517400 4.357756 6.609646 5.672064 6.675970 3.072686 3.803140 0.000000 4.807438 3.242846 2.130002 7.078742 5.221963 5.886149 2.225160 3.019717 1.104977 4.410253 3.242537 5.603844 4.864140 6.869955 6.272931 7.154350 2.379686 3.096347 1.808524 0.000000 2.431312 2.606251 3.696196 6.441035 5.614864 5.696398 2.170417 3.776559 2.895078 4.605439 1.100167 5.417933 5.050008 6.437015 6.137521 6.756515 3.087454 4.528557 2.650457 3.785053 0.000000 2.415753 3.409925 4.123830 7.434324 6.158250 6.590311 2.174499 4.414479 2.801014 5.632476 1.101147 6.526453 6.204555 7.725421 7.459713 8.140802 2.590613 4.837277 2.668026 3.193067 1.815399 0.000000 6.625216 3.602035 2.270252 5.745481 4.980173 4.693423 4.317565 2.686590 3.576399 2.151485 5.204870 3.406413 1.092696 3.912412 2.185629 3.445634 5.112726 3.535039 3.681684 4.322786 4.834587 5.856524 0.000000 7.666248 5.130142 5.912879 2.395923 3.843107 2.617375 6.590217 4.745628 7.012811 3.453159 7.418662 2.162597 3.912399 1.093046 3.441943 2.189950 6.959633 5.009759 7.567744 7.763690 7.178688 8.468106 5.004675 0.000000 8.438641 5.488610 4.731240 6.059264 6.137620 5.384504 6.535627 4.700848 6.039138 3.448341 7.278064 3.896854 2.173222 3.432474 1.095000 2.179433 7.332219 5.461224 6.085006 6.827104 6.719004 8.058421 2.516410 4.354304 0.000000 8.874448 6.075454 6.121680 4.802474 5.722327 4.630559 7.435022 5.467213 7.408035 3.953077 8.191007 3.429400 3.444472 2.171104 2.183844 1.094512 8.068709 6.024285 7.687457 8.225959 7.703357 9.156062 4.356407 2.527329 2.519550 0.000000 C10H10ClNO4 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 0 233.5642999999999 AuxInfo=1/0/N:15,16,13,14,11,9,7,10,12,8,1,6,4,5,3,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,13.1,14.1/rA:26ClOOO1O1NCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s2;s2s3;s3s7;s8;s1s7;s6s10;s10;s12;s13;s14s15;s7;s8;s9;s9;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6861481 0.2954034 0.2412412 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= 7260 NPrTT= 36950 LenC2= 6521 LenP2D= 21558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.99D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1201.32598076830 -1201.20479460675 0.121186161553 -1201.62824005929 -0.423445452545 -1201.63985260483 -0.011612545537 -1201.65885308698 -0.019000482156 -1201.66082124674 -0.001968159754 -1201.66134492362 -0.000523676880 -1201.66153676748 -0.000191843860 -1201.66155048127 -0.000013713792 -1201.66172747364 -0.000176992373 -1201.66172752194 -0.000000048296 -1201.66172728201 0.000000239932 -1201.66172753987 -0.000000257866 -1201.66172795464 -0.000000414763 -1201.66172795794 -0.000000003302 -1201.66172795829 -0.000000000357 -1201.66172795836 -0.000000000061 -1201.66172795833 0.000000000027 -1201.66172796 18 1.197056137265e+03 -5.226357828492e+03 1.628421764948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327375. IVT= 127574 IEndB= 127574 NGot= 4160749568 MDV= 4002797734 LenX= 4002797734 LenY= 4002761949 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749116 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207682. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.72D-15 1.23D-09 XBig12= 3.66D+02 1.04D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.72D-15 1.23D-09 XBig12= 2.16D+02 4.74D+00. 78 vectors produced by pass 2 Test12= 9.72D-15 1.23D-09 XBig12= 9.58D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 9.72D-15 1.23D-09 XBig12= 1.10D-03 5.14D-03. 66 vectors produced by pass 4 Test12= 9.72D-15 1.23D-09 XBig12= 1.99D-07 3.96D-05. 10 vectors produced by pass 5 Test12= 9.72D-15 1.23D-09 XBig12= 1.11D-11 5.00D-07. 3 vectors produced by pass 6 Test12= 9.72D-15 1.23D-09 XBig12= 2.88D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 391 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.555 2.991 154.694 26.625 4.241 95.557 265.476 -5.122 331.956 88.075 -3.698 198.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1012.200S Tue May 9 19:15:48 2017 -100.69096 -18.80424 -18.80404 -18.79212 -18.79199 -14.21492 -10.01745 -9.98512 -9.98473 -9.97466 -9.97037 -9.95710 -9.94214 -9.93941 -9.93875 -9.93398 -9.16960 -6.99572 -6.98161 -6.98127 -1.11405 -1.00863 -0.95815 -0.92055 -0.82489 -0.78398 -0.74530 -0.73937 -0.70400 -0.65403 -0.63104 -0.60973 -0.56759 -0.55980 -0.54797 -0.50041 -0.47936 -0.46942 -0.46726 -0.46091 -0.45578 -0.44227 -0.43312 -0.41742 -0.41057 -0.40330 -0.38980 -0.37717 -0.36952 -0.35469 -0.35121 -0.33887 -0.31572 -0.30147 -0.27242 -0.26667 -0.26121 -0.25938 -0.25650 -0.25497 -0.24227 -0.23833 -0.23123 -0.14012 -0.07177 -0.05704 -0.03580 0.01887 0.04209 0.04988 0.07131 0.08234 0.09519 0.09596 0.10300 0.11511 0.11747 0.12666 0.12911 0.13143 0.14357 0.15283 0.15710 0.17632 0.18323 0.19339 0.19742 0.21869 0.22516 0.22868 0.24321 0.25024 0.25825 0.26673 0.27124 0.28294 0.29842 0.30502 0.31366 0.31704 0.32970 0.33585 0.33703 0.34467 0.35684 0.35970 0.37053 0.37328 0.37574 0.39396 0.39574 0.40510 0.41524 0.43963 0.44277 0.46158 0.47852 0.48519 0.51197 0.52292 0.56536 0.57425 0.58875 0.59949 0.61240 0.61363 0.62803 0.65310 0.67614 0.69649 0.70483 0.72403 0.73019 0.75480 0.75912 0.79973 0.81343 0.83528 0.83964 0.85321 0.88112 0.89115 0.91410 0.93411 0.93758 0.95325 0.96763 0.97155 1.00201 1.01445 1.04272 1.06727 1.08344 1.11460 1.12522 1.13808 1.17761 1.21360 1.22315 1.25937 1.29209 1.32533 1.37553 1.45815 1.56588 1.70716 1.77943 1.79225 5.90127 5.90755 5.92273 8.67216 22.27483 22.44806 22.49969 22.53454 22.55033 22.56527 22.58993 22.64034 22.65793 22.75002 31.33385 41.44957 41.52507 41.53749 41.55036 217.54743 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 Cl O O O O N C C C C C C C C C C H H H H H H H H H H -0.033711 -0.249997 -0.286063 -0.195206 -0.199309 0.024767 0.037336 -0.071855 -0.321436 0.310864 -0.657251 0.221368 -0.351771 -0.345952 -0.222030 -0.210296 0.256039 0.256557 0.221900 0.221360 0.277616 0.259658 0.290740 0.282610 0.240292 0.243770 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 Cl O O O O N C C C C C C C C C C -0.033711 -0.249997 -0.286063 -0.195206 -0.199309 0.024767 0.293375 0.184702 0.121824 0.310864 -0.119977 0.221368 -0.061031 -0.063342 0.018262 0.033474 0.00000 -2.41101083e-01 -2.34208009e+00 -2.01095519e-01 1.57554515e+02 2.99071095e+00 1.54694043e+02 2.66248902e+01 4.24094541e+00 9.55574361e+01 0.0019 0.0021 0.0024 2.0658 6.3120 9.7375 15.9350 32.1608 55.2968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4823 32.1285 55.2900 60.6444 92.3244 124.1320 138.2169 175.4338 211.2210 235.0167 297.3433 303.1358 346.3751 383.2985 414.3831 420.3000 511.6496 542.5043 617.8351 642.0105 651.3466 674.2881 678.1102 692.0053 732.1690 784.2473 789.8032 815.6221 845.4849 871.9277 894.0960 908.7683 938.0852 981.1361 992.4486 1004.5956 1008.5561 1020.4762 1038.8650 1068.5050 1109.9867 1136.8819 1155.3592 1175.1872 1203.3758 1211.7900 1218.4557 1254.1748 1263.7924 1277.5095 1302.2860 1318.4541 1340.0863 1367.9225 1383.8977 1393.9869 1429.6505 1434.8378 1476.7371 1481.3947 1584.1836 1614.6218 2998.2403 3005.9449 3018.5471 3053.6508 3070.0411 3139.5724 3145.0894 3163.4058 3181.8804 3187.4678 6.2766 11.8933 6.6413 6.0517 4.6504 5.0479 5.4868 3.3912 6.6949 6.7724 6.1887 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