Gaussian 09 GINC-KIMIK2030 CBGUSER 000034214 EM64L-G09RevD.01 2-May-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 184.10459999999995 0 1 AuxInfo=1/0/N:14,11,13,12,5,8,10,6,7,9,4,3,2,1/CRV:1.2,3.2,7.3,10.3,11.1,12.1/rA:26OOO1O1CCCCC3C3CCC2C2HHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s1s3s7;s4s7;s10;s2;s12;s13;s5;s5;s6;s7;s8;s8;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23088.inp" -scrdir="/scratch/" chk=000034214.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034214 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 10 11 11 11 12 12 12 13 14 6 9 8 12 9 10 6 7 15 16 8 17 9 10 18 19 20 11 21 22 23 13 24 25 14 26 1.4343 1.3692 1.4186 1.4222 1.2214 1.2301 1.5136 1.5134 1.0946 1.098 1.5169 1.0971 1.503 1.4905 1.0956 1.0968 1.0961 1.5047 1.0923 1.093 1.0938 1.4634 1.0962 1.0961 1.2005 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 6 6 6 7 7 15 1 1 1 5 5 8 5 5 5 9 9 10 2 2 2 6 6 19 1 1 3 4 4 7 10 10 10 21 21 22 2 2 2 13 13 24 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 12 7 15 16 15 16 16 5 8 17 8 17 17 9 10 18 10 18 18 6 19 20 19 20 20 3 7 7 7 11 11 21 22 23 22 23 23 13 24 25 24 25 25 109.4892 111.6333 102.0817 112.1666 111.0597 113.16 110.7708 107.6131 104.5735 109.8307 106.9637 113.2648 111.6721 110.1984 101.7231 111.339 111.6746 114.4706 107.701 109.7097 108.894 108.6616 109.8073 110.1469 110.0977 109.212 124.3835 109.6359 125.9715 121.6357 121.6345 116.7297 110.0467 109.7908 109.4777 110.2467 108.882 108.3649 110.4996 109.3876 109.4161 109.5992 109.5736 108.3291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 12 13 12 13 13 14 13 14 14 26 14 26 3 3 3 3 -1 -1 -2 -2 180.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9904 180.0423 180.0099 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 9 9 9 6 6 12 12 12 8 8 8 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 1 1 1 5 5 5 17 17 17 5 5 10 10 18 18 5 5 9 9 18 18 4 4 4 7 7 7 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 9 9 8 8 8 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 8 17 3 7 6 19 20 13 24 25 1 8 17 1 8 17 1 8 17 9 10 18 9 10 18 9 10 18 2 19 20 2 19 20 2 19 20 1 3 1 3 1 3 4 11 4 11 4 11 21 22 23 21 22 23 22.2542 144.0975 -96.3159 178.1689 -0.7875 179.9995 -60.0113 59.3823 179.9957 -59.2595 59.2642 -34.115 -153.6741 81.2074 -155.5488 84.8921 -40.2265 83.9869 -35.5722 -160.6907 32.4845 154.8458 -82.1372 153.2305 -84.4083 38.6088 -85.8233 36.538 159.5551 63.03 -56.0355 -176.5316 179.5305 60.465 -60.031 -54.5609 -173.6264 65.8775 -20.7493 160.3149 -140.9317 40.1325 96.7784 -82.1574 -116.4669 63.4309 -1.7926 178.1053 119.3978 -60.7043 109.1365 -129.3426 -10.4976 -70.7614 50.7595 169.6045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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= 5886 NPrTT= 30220 LenC2= 5244 LenP2D= 17690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.28D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00288 0.00489 0.00599 0.01094 0.01213 0.01403 0.01833 0.02557 0.03274 0.03450 0.03552 0.04169 0.04330 0.04962 0.05370 0.05509 0.05721 0.05895 0.06095 0.06872 0.06970 0.07202 0.07417 0.08189 0.08324 0.09007 0.10451 0.10713 0.11011 0.13566 0.14691 0.15670 0.16010 0.16037 0.16115 0.16271 0.17013 0.20236 0.21469 0.22069 0.22480 0.23236 0.25187 0.26324 0.27915 0.29068 0.29928 0.30419 0.30903 0.32534 0.33410 0.33954 0.34029 0.34079 0.34118 0.34150 0.34255 0.34303 0.34474 0.34529 0.34612 0.34926 0.36314 0.36763 0.37908 0.40315 0.42306 0.45225 0.90718 0.94229 1.04633 RFO step: Lambda=-5.62117775D-08. 1 2 3 0.00243149 0.00000285 0.00000000 0.00000158 0.00000012 0.00000012 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 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 2.84458 2.64384 2.76810 2.79008 2.34701 2.37570 2.92546 2.90839 2.08141 2.08976 2.87506 2.08780 2.94189 2.93169 2.09371 2.10065 2.10536 2.85889 2.09256 2.09166 2.07910 2.77144 2.10412 2.10187 2.32749 2.03148 1.92825 1.94452 1.82801 1.94486 1.94455 1.97057 1.89000 1.88579 1.83369 1.90133 1.85230 1.99652 1.96542 1.90676 1.82182 1.99456 1.96955 1.93568 1.85333 1.88384 1.87495 1.94772 1.92435 1.91285 1.90782 1.89587 2.13962 1.90836 2.23519 2.10297 2.15386 2.02626 1.92281 1.90708 1.92996 1.86469 1.90931 1.92896 1.91300 1.91987 1.91422 1.91528 1.91827 1.88300 3.17174 3.12896 3.17143 3.13498 0.32283 2.46941 -1.76267 3.06517 -0.08205 -3.01662 -0.91950 1.18909 -3.09146 -0.98412 1.08425 -0.42770 -2.51181 1.58064 -2.56373 1.63535 -0.55539 1.61178 -0.47233 -2.66307 0.37662 2.49403 -1.62801 2.49581 -1.66996 0.49118 -1.70004 0.41738 2.57852 1.40379 -0.71533 -2.79133 -2.83368 1.33038 -0.74562 -0.61250 -2.73162 1.47556 -0.19273 2.94283 -2.34872 0.78684 1.89225 -1.25538 -0.17671 2.97892 1.87661 -1.25095 -2.38317 0.77246 2.03758 -2.20208 -0.07515 -1.11850 0.92502 3.05195 0.00003 0.00001 0.00002 -0.00001 -0.00006 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00014 0.00009 -0.00014 -0.00005 -0.00007 0.00005 -0.00010 0.00007 -0.00005 -0.00001 0.00001 0.00007 -0.00002 -0.00001 0.00002 -0.00006 0.00006 0.00005 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00011 0.00008 0.00017 -0.00012 -0.00001 0.00001 -0.00010 0.00005 0.00005 -0.00006 -0.00004 0.00018 -0.00004 -0.00009 0.00016 0.00019 0.00019 -0.00017 -0.00036 -0.00004 -0.00009 0.00001 0.00002 -0.00005 0.00011 0.00002 0.00018 0.00000 -0.00018 0.00019 -0.00006 -0.00013 0.00001 -0.00005 -0.00004 0.00008 0.00003 -0.00003 0.00000 0.00012 0.00002 -0.00004 -0.00006 -0.00004 -0.00012 -0.00013 0.00016 -0.00022 -0.00027 -0.00006 -0.00022 -0.00074 -0.00051 0.00121 0.00109 0.00113 0.00028 0.00031 0.00034 0.00092 0.00086 0.00088 0.00087 0.00080 0.00082 0.00089 0.00083 0.00085 -0.00116 -0.00117 -0.00091 -0.00119 -0.00119 -0.00094 -0.00119 -0.00119 -0.00094 -0.00018 -0.00010 -0.00016 -0.00005 0.00003 -0.00003 -0.00005 0.00003 -0.00002 0.00106 0.00130 0.00083 0.00108 0.00118 0.00142 0.00019 0.00025 0.00039 0.00046 -0.00016 -0.00010 -0.00058 -0.00051 -0.00061 -0.00065 -0.00058 -0.00068 0.00005 0.00004 0.00007 0.00004 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00005 -0.00001 -0.00001 0.00006 -0.00003 -0.00001 -0.00004 0.00002 -0.00007 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00014 -0.00012 -0.00001 -0.00007 0.00001 0.00005 0.00006 -0.00010 -0.00011 0.00004 0.00002 0.00006 0.00003 -0.00014 0.00015 -0.00020 0.00009 0.00008 0.00001 0.00000 -0.00014 0.00005 0.00005 0.00003 -0.00004 0.00011 -0.00007 -0.00005 -0.00008 0.00013 -0.00001 0.00000 0.00006 0.00000 0.00003 -0.00008 0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00003 -0.00001 0.00026 0.00014 0.00024 -0.00022 -0.00019 -0.00022 -0.00005 -0.00023 0.00139 0.00146 0.00141 0.00025 0.00025 0.00026 0.00055 0.00061 0.00047 0.00061 0.00067 0.00053 0.00064 0.00069 0.00056 -0.00068 -0.00100 -0.00088 -0.00077 -0.00109 -0.00097 -0.00075 -0.00106 -0.00095 -0.00016 -0.00020 -0.00029 -0.00012 -0.00016 -0.00026 -0.00001 -0.00005 -0.00015 0.00058 0.00039 0.00085 0.00066 0.00081 0.00061 -0.00076 -0.00058 -0.00096 -0.00079 -0.00091 -0.00074 0.00045 0.00044 0.00038 0.00027 0.00026 0.00020 0.00006 -0.00010 0.00016 -0.00010 -0.00007 -0.00006 0.00008 -0.00010 0.00004 -0.00004 0.00003 0.00000 0.00006 0.00004 -0.00004 0.00001 -0.00011 0.00009 -0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00007 0.00013 0.00031 -0.00024 -0.00002 -0.00006 -0.00009 0.00010 0.00011 -0.00015 -0.00015 0.00022 -0.00002 -0.00003 0.00019 0.00004 0.00034 -0.00038 -0.00027 0.00004 -0.00008 0.00001 -0.00013 0.00001 0.00015 0.00005 0.00014 0.00011 -0.00025 0.00014 -0.00014 0.00001 0.00000 -0.00005 0.00002 0.00008 0.00006 -0.00011 0.00001 0.00014 -0.00004 -0.00006 -0.00005 -0.00001 -0.00013 0.00013 0.00030 0.00003 -0.00049 -0.00025 -0.00044 -0.00078 -0.00074 0.00260 0.00256 0.00253 0.00053 0.00055 0.00060 0.00147 0.00147 0.00135 0.00148 0.00147 0.00136 0.00153 0.00152 0.00141 -0.00185 -0.00216 -0.00180 -0.00196 -0.00228 -0.00191 -0.00194 -0.00225 -0.00189 -0.00034 -0.00030 -0.00045 -0.00017 -0.00013 -0.00028 -0.00006 -0.00002 -0.00017 0.00164 0.00169 0.00168 0.00173 0.00199 0.00204 -0.00057 -0.00033 -0.00057 -0.00033 -0.00108 -0.00084 -0.00014 -0.00007 -0.00023 -0.00038 -0.00032 -0.00048 2.84464 2.64374 2.76826 2.78998 2.34694 2.37563 2.92554 2.90828 2.08144 2.08972 2.87509 2.08780 2.94195 2.93173 2.09367 2.10066 2.10525 2.85898 2.09254 2.09168 2.07909 2.77148 2.10411 2.10187 2.32750 2.03148 1.92832 1.94465 1.82832 1.94462 1.94453 1.97052 1.88991 1.88589 1.83380 1.90117 1.85215 1.99674 1.96540 1.90673 1.82201 1.99460 1.96988 1.93530 1.85306 1.88388 1.87487 1.94773 1.92422 1.91286 1.90797 1.89592 2.13976 1.90846 2.23495 2.10311 2.15372 2.02627 1.92281 1.90703 1.92998 1.86477 1.90937 1.92885 1.91301 1.92001 1.91418 1.91523 1.91823 1.88299 3.17161 3.12909 3.17173 3.13500 0.32235 2.46916 -1.76311 3.06439 -0.08279 -3.01402 -0.91694 1.19162 -3.09093 -0.98356 1.08485 -0.42623 -2.51035 1.58199 -2.56225 1.63682 -0.55403 1.61331 -0.47081 -2.66166 0.37477 2.49187 -1.62980 2.49384 -1.67224 0.48927 -1.70198 0.41512 2.57664 1.40345 -0.71563 -2.79179 -2.83385 1.33025 -0.74590 -0.61256 -2.73164 1.47539 -0.19109 2.94452 -2.34704 0.78857 1.89423 -1.25334 -0.17728 2.97859 1.87604 -1.25128 -2.38424 0.77163 2.03744 -2.20215 -0.07538 -1.11888 0.92471 3.05148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.007420 0.002432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.905671e-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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 10 11 11 11 12 12 12 13 14 6 9 8 12 9 10 6 7 15 16 8 17 9 10 18 19 20 11 21 22 23 13 24 25 14 26 1.5053 1.3991 1.4648 1.4764 1.242 1.2572 1.5481 1.5391 1.1014 1.1059 1.5214 1.1048 1.5568 1.5514 1.1079 1.1116 1.1141 1.5129 1.1073 1.1069 1.1002 1.4666 1.1135 1.1123 1.2317 1.075 -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 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 6 8 6 6 6 7 7 15 1 1 1 5 5 8 5 5 5 9 9 10 2 2 2 6 6 19 1 1 3 4 4 7 10 10 10 21 21 22 2 2 2 13 13 24 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 12 7 15 16 15 16 16 5 8 17 8 17 17 9 10 18 10 18 18 6 19 20 19 20 20 3 7 7 7 11 11 21 22 23 22 23 23 13 24 25 24 25 25 110.4804 111.4128 104.7375 111.4321 111.4147 112.9056 108.2891 108.0479 105.0628 108.9379 106.1287 114.3922 112.6104 109.2495 104.3826 114.2798 112.8467 110.906 106.1878 107.9359 107.4269 111.5961 110.2571 109.5984 109.3098 108.6256 122.5912 109.3407 128.0671 120.4915 123.4072 116.0961 110.1687 109.2674 110.5787 106.839 109.3954 110.5213 109.607 110.0005 109.6767 109.7376 109.9089 107.8879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 12 13 12 13 14 13 14 26 14 3 3 3 -1 -1 -2 181.7273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2765 181.7096 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 9 9 9 6 6 12 12 12 8 8 8 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 1 1 1 5 5 5 17 17 17 5 5 10 10 18 18 5 5 9 9 18 18 4 4 4 7 7 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 6 6 6 9 9 8 8 8 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 5 8 17 3 7 6 19 20 13 24 25 1 8 17 1 8 17 1 8 17 9 10 18 9 10 18 9 10 18 2 19 20 2 19 20 2 19 20 1 3 1 3 1 3 4 11 4 11 4 11 21 22 23 21 22 18.497 141.4868 -100.9936 175.6216 -4.7013 -172.8396 -52.6832 68.1296 -177.1275 -56.3859 62.1231 -24.5055 -143.9163 90.5639 -146.8906 93.6986 -31.8213 92.3482 -27.0625 -152.5824 21.5787 142.8977 -93.2779 142.9993 -95.6817 28.1428 -97.405 23.914 147.7385 80.4311 -40.9854 -159.9316 -162.3581 76.2254 -42.7208 -35.0938 -156.5103 84.5435 -11.0424 168.612 -134.5719 45.0825 108.4177 -71.9279 -10.1246 170.6795 107.5217 -71.6742 -136.5453 44.2588 116.7449 -126.1701 -4.3059 -64.0852 52.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:14,11,13,12,5,8,10,6,7,9,4,3,2,1/CRV:1.2,3.2,7.3,10.3,11.1,12.1/rA:26OOO1O1CCCCC3C3CCC2C2HHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s1s3s7;s4s7;s10;s2;s12;s13;s5;s5;s6;s7;s8;s8;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836311 0.000000 2.292491 5.094394 0.000000 3.965065 6.479123 2.761826 0.000000 2.332464 3.754077 3.510191 3.408316 0.000000 1.434251 2.388924 3.465175 4.396541 1.513558 0.000000 2.348793 4.691865 2.430481 2.378667 1.513395 2.353742 0.000000 2.415403 1.418580 4.607923 5.439687 2.530913 1.516898 3.705556 0.000000 1.369242 4.177253 1.221394 2.777108 2.339568 2.289604 1.502966 3.531777 0.000000 3.588757 5.939289 2.969868 1.230074 2.480657 3.669723 1.490514 4.817142 2.517228 0.000000 4.807158 6.818795 4.443248 2.391430 3.079965 4.515329 2.550182 5.568699 3.890480 1.504735 0.000000 4.142918 1.422191 6.341761 7.588544 4.878576 3.677887 5.958703 2.350011 5.467208 7.098205 7.911559 0.000000 4.999662 2.371007 7.109585 8.709558 6.108509 4.757211 7.039520 3.643151 6.365923 8.266495 9.169066 1.463351 0.000000 5.885231 3.431889 7.889263 9.698655 7.184041 5.771467 8.018527 4.778510 7.243402 9.288628 10.242522 2.663838 1.200488 0.000000 3.278497 4.242014 4.456965 4.084407 1.094581 2.176953 2.188950 3.016145 3.298814 2.974811 3.055756 5.290322 6.538545 7.620703 0.000000 2.797705 3.990759 3.845511 3.285872 1.098002 2.165834 2.162073 2.637307 2.806335 2.582608 3.134753 4.898400 6.235167 7.368474 1.769477 0.000000 2.044204 2.608665 3.934493 5.072480 2.172738 1.097057 2.786656 2.157235 2.820360 4.229148 4.947886 3.952217 4.837210 5.743840 2.434257 3.067937 0.000000 2.888418 5.120568 2.881923 3.081777 2.171551 2.794540 1.095649 4.271621 2.112042 2.126877 2.819393 6.462680 7.446404 8.360246 2.442086 3.061680 2.797901 0.000000 2.645459 2.052057 4.575438 5.186531 2.791874 2.156365 3.898188 1.096765 3.621985 4.757519 5.576829 2.591503 3.939883 5.094073 3.454626 2.472558 3.065276 4.683274 0.000000 3.364097 2.065794 5.495375 5.988738 2.787459 2.155224 4.185405 1.096074 4.344417 5.220438 5.697655 2.603553 3.955488 5.110910 2.880016 2.865690 2.533131 4.658301 1.787577 0.000000 4.920983 6.535998 4.997694 3.037551 2.864341 4.377414 2.902631 5.191564 4.258406 2.141086 1.092325 7.498129 8.834608 9.958403 2.662344 2.697648 4.882272 3.320247 5.156707 5.156625 0.000000 5.078702 7.059435 4.760745 3.141746 3.365228 4.698840 2.752440 5.884171 4.179487 2.138378 1.093015 8.227344 9.425799 10.460456 3.109776 3.725135 4.890468 2.579344 6.083469 5.950615 1.792820 0.000000 5.678967 7.794572 4.989953 2.521848 4.096546 5.520139 3.462200 6.535807 4.648820 2.134988 1.093783 8.858677 10.127845 11.205358 4.127497 4.004795 6.002234 3.744329 6.436165 6.691500 1.778437 1.773242 0.000000 4.765148 2.063777 7.021244 8.002662 5.026760 3.991162 6.278925 2.597269 6.032685 7.389582 8.015571 1.096153 2.102159 3.202143 5.224649 5.035507 4.175596 6.734951 2.955398 2.366238 7.486651 8.287674 8.987239 0.000000 4.293782 2.064103 6.332025 7.417687 5.023235 3.991651 6.088086 2.597723 5.537753 7.064650 7.920953 1.096114 2.101809 3.201904 5.553238 4.814739 4.518999 6.749406 2.353190 2.959020 7.475343 8.374628 8.789277 1.777275 0.000000 6.752595 4.432909 8.661640 10.612495 8.167235 6.722653 8.932223 5.807556 8.091389 10.227717 11.216245 3.728712 2.265362 1.064875 8.606911 8.389372 6.626698 9.225945 6.132733 6.150290 10.968827 11.405427 12.180360 4.223984 4.223713 0.000000 1.9259313 0.2666426 0.2445032 -10.00501 -9.98283 -9.97815 -9.96675 -9.94118 -9.93902 -9.91622 -9.91226 -9.90710 -1.04073 -0.98453 -0.98079 -0.95676 -0.78628 -0.74513 -0.71001 -0.69232 -0.65308 -0.61162 -0.59266 -0.55400 -0.51188 -0.49605 -0.48837 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22.36169 22.39819 22.46497 22.49137 22.55703 22.59296 22.61146 22.62237 22.64924 22.76790 41.51242 41.52278 41.53784 41.56510 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 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 -18.81042 -18.77852 -18.76808 -18.75546 -10.02584 -10.00501 -9.98283 -9.97815 -9.96675 -9.94118 -9.93902 -9.91622 -9.91226 -9.90710 -1.04073 -0.98453 -0.98079 -0.95676 -0.78628 -0.74513 -0.71001 -0.69232 -0.65308 -0.61162 -0.59266 -0.55400 -0.51188 -0.49605 -0.48837 -0.47256 -0.45519 -0.45306 -0.43721 -0.43015 -0.42124 -0.40413 -0.38992 -0.38910 -0.38149 -0.37854 -0.35642 -0.35147 -0.33461 -0.32467 -0.31439 -0.29185 -0.25972 -0.25764 -0.25297 -0.22729 -0.22242 -0.20718 -0.07486 -0.04319 -0.01422 0.01302 0.05026 0.05833 0.06698 0.07455 0.08847 0.09796 0.10516 0.10989 0.11795 0.12125 0.12980 0.13865 0.14211 0.15262 0.16588 0.17094 0.17545 0.18487 0.19006 0.19921 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13235 0.85925 0.95529 0.87853 1.10625 1.08969 1.25041 0.22807 0.23695 0.42561 1.13231 0.85939 0.94312 0.90064 0.95524 1.23891 1.25378 0.12941 0.39847 0.40930 1.13252 0.85912 0.98108 0.84229 1.26728 1.11216 1.00415 0.39427 0.22800 0.34062 1.13253 0.85913 0.98132 0.85185 1.21530 1.14806 1.01330 0.37104 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0.21943 -0.9991 7.9823 1.5974 8.2017 -80.1729 -86.6924 -79.2908 12.4392 11.0461 -2.9383 1.8791 -4.6404 2.7612 12.4392 11.0461 -2.9383 -76.3402 6.1675 3.8191 -22.7257 18.5071 33.3471 -1.0583 -5.1593 1.4783 -0.0565 -4336.4418 -669.8691 -193.5642 320.8827 13.7579 -1.4032 0.0597 7.3284 1.5092 -890.2077 -876.5668 -137.3758 -59.2354 -10.4593 -9.3758 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 0 184.10459999999995 AuxInfo=1/0/N:14,11,13,12,5,8,10,6,7,9,4,3,2,1/CRV:1.2,3.2,7.3,10.3,11.1,12.1/rA:26OOO1O1CCCCC3C3CCC2C2HHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s1s3s7;s4s7;s10;s2;s12;s13;s5;s5;s6;s7;s8;s8;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052006 0.000000 2.317714 5.356263 0.000000 4.219985 6.243399 4.016005 0.000000 2.423562 3.801805 3.654167 2.848489 0.000000 1.505287 2.407338 3.571926 4.139463 1.548085 0.000000 2.413215 4.830352 2.520003 2.442641 1.539051 2.444885 0.000000 2.463150 1.464818 4.682268 4.855571 2.580047 1.521415 3.750063 0.000000 1.399062 4.400029 1.241983 3.430897 2.445923 2.386835 1.556782 3.596275 0.000000 3.626620 6.067715 3.054103 1.257164 2.595966 3.771934 1.551382 4.820201 2.560076 0.000000 4.551167 7.302067 3.174201 2.442036 3.961902 4.989270 2.600066 6.161462 3.225587 1.512861 0.000000 4.292118 1.476447 6.530504 7.191336 4.996440 3.742314 6.103098 2.429967 5.643172 7.194789 8.484604 0.000000 5.242221 2.404994 7.437277 8.535535 6.190507 4.809035 7.219635 3.714638 6.637755 8.428057 9.645772 1.466585 0.000000 6.220657 3.501103 8.347021 9.705501 7.290248 5.862407 8.265301 4.886378 7.615726 9.533865 10.700589 2.697778 1.231653 0.000000 3.338324 4.223453 4.546666 3.385038 1.101432 2.203591 2.213909 3.131280 3.360145 3.178488 4.462025 5.420589 6.542198 7.596755 0.000000 2.963987 4.085590 4.102598 2.349497 1.105855 2.206719 2.158655 2.663913 2.991686 2.599639 4.103048 5.035194 6.372368 7.545973 1.786277 0.000000 2.100118 2.461361 4.051834 4.981224 2.220884 1.104818 2.979213 2.154911 2.944928 4.465073 5.550587 3.918964 4.720354 5.633708 2.440586 3.100401 0.000000 3.030948 5.371671 2.892620 3.216494 2.218184 3.007118 1.107942 4.460823 2.147747 2.166326 2.729333 6.746677 7.741737 8.708478 2.448470 3.053382 3.163987 0.000000 2.559410 2.140097 4.536039 4.630196 2.966573 2.164476 3.928243 1.111615 3.596052 4.734217 6.057438 2.656621 4.039868 5.243012 3.745635 2.723427 3.047799 4.822477 0.000000 3.406110 2.125325 5.518422 4.929753 2.704029 2.162623 4.136622 1.114107 4.355192 5.084633 6.525386 2.760719 4.067700 5.240049 2.939929 2.602770 2.658135 4.810076 1.807763 0.000000 5.034062 7.715480 3.737302 3.139308 4.255269 5.331698 2.897760 6.633899 3.722832 2.161049 1.107334 8.989542 10.092567 11.108769 4.518837 4.582963 5.705036 2.593684 6.696427 6.938532 0.000000 4.246878 7.199340 2.413679 3.177063 4.279611 4.999705 2.799449 6.196793 2.859218 2.149186 1.106860 8.389317 9.466127 10.466716 4.928293 4.524173 5.531271 2.926598 6.042841 6.735588 1.778042 0.000000 5.434316 8.123175 4.019394 2.593003 4.753841 5.861132 3.539387 6.904633 4.150229 2.160858 1.100211 9.218742 10.443389 11.534428 5.249103 4.682149 6.512912 3.775390 6.683572 7.208464 1.801613 1.813671 0.000000 4.920176 2.131721 7.180121 7.252790 5.114458 4.096071 6.402164 2.663946 6.189606 7.407673 8.792584 1.113453 2.119812 3.240165 5.392997 5.020718 4.307175 7.063243 2.940273 2.524593 9.278764 8.830459 9.475404 0.000000 4.295188 2.126715 6.363196 7.076323 5.228370 4.038109 6.206174 2.704204 5.598802 7.145398 8.399264 1.112262 2.121072 3.241661 5.830759 5.115730 4.447741 6.973184 2.453872 3.188818 9.023623 8.245377 9.054099 1.799361 0.000000 7.132128 4.511213 9.194607 10.734084 8.275648 6.825072 9.209257 5.925918 8.516027 10.516465 11.643155 3.772765 2.306617 1.075015 8.551138 8.580344 6.510025 9.594508 6.300155 6.280441 12.021511 11.369948 12.502227 4.271194 4.271042 0.000000 1.9474828 0.2516065 0.2334677 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= 159 159 159 159 159 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 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= 5886 NPrTT= 30220 LenC2= 5212 LenP2D= 17490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.96D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 157 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.861723923424 -687.947008508467 -0.085284585043 -688.023129639816 -0.076121131349 -687.589676299251 0.433453340564 -688.143115891050 -0.553439591798 -688.171055909073 -0.027940018023 -688.173338609443 -0.002282700370 -688.173530656586 -0.000192047143 -688.173543524053 -0.000012867467 -688.173547049590 -0.000003525537 -688.173611019468 -0.000063969878 -688.173610677926 0.000000341542 -688.173611185714 -0.000000507787 -688.173611223029 -0.000000037316 -688.173611229814 -0.000000006784 -688.173611230356 -0.000000000543 -688.173611230420 -0.000000000064 -688.173611230425 -0.000000000005 -688.173611230 18 6.861368776943e+02 -3.333587640039e+03 1.097250816205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.93059726e-01 3.14049816e+00 6.28447204e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022701625 -0.025645130 -0.010632934 0.000949115 -0.021516397 0.026015869 0.002001395 -0.028129368 -0.002720404 0.014599098 -0.020737261 -0.029137123 0.000298712 0.026147955 0.007539536 -0.020797393 0.021821214 0.002577134 -0.004364440 0.005830380 0.005573338 0.008938744 -0.002200782 -0.001494510 0.021289506 -0.011495483 0.002502252 0.012373259 0.008015123 0.007175729 0.006346104 -0.001156776 0.001273913 -0.016853233 -0.001240638 -0.004090794 0.048748585 0.030029845 -0.015021019 -0.046543299 -0.028362838 0.014473783 -0.000443400 0.004977187 0.002428254 -0.000458660 -0.000276021 -0.005928066 -0.003396942 0.003012762 0.006453599 0.001547458 0.002581705 0.008338258 0.006911575 0.001405507 -0.010909243 0.002964534 0.013313425 0.001615831 -0.003351882 0.008836800 0.000206860 -0.000937098 0.005762591 0.008042294 0.003564923 0.000138214 -0.003527461 -0.004211165 0.012263602 -0.000304832 -0.000778962 0.000483615 -0.012338809 -0.005694909 -0.003859230 0.001888546 0.048748585 0.014137055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.205738192373 -688.205751971619 -0.000013779246 -688.205751135550 0.000000836070 -688.205752142615 -0.000001007065 -688.205752160272 -0.000000017657 -688.205752165661 -0.000000005389 -688.205752166148 -0.000000000486 -688.205752166155 -0.000000000007 -688.205752166149 0.000000000006 -688.205752166 9 6.849732961158e+02 -3.293917220819e+03 1.078229457232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -18.818149 -18.781856 -18.778245 -18.775318 -10.045532 -10.014006 -9.984430 -9.982362 -9.967824 -9.951499 -9.929972 -9.923925 -9.914996 -9.907375 -1.021753 -0.974276 -0.958679 -0.949445 -0.764773 -0.735682 -0.705663 -0.684058 -0.643561 -0.604747 -0.577306 -0.537858 -0.499236 -0.490642 -0.487628 -0.459235 -0.448479 -0.440896 -0.427068 -0.421379 -0.410247 -0.400952 -0.393612 -0.385040 -0.381561 -0.367382 -0.361517 -0.339105 -0.331140 -0.323200 -0.314451 -0.294594 -0.266816 -0.254714 -0.249286 -0.240891 -0.223837 -0.222259 -0.086214 -0.057633 -0.026569 0.002729 0.031189 0.053386 0.069112 0.075807 0.087690 0.094904 0.097764 0.106570 0.110295 0.120333 0.127772 0.136773 0.140810 0.149208 0.156421 0.164328 0.173303 0.177346 0.180498 0.192391 0.209309 0.210417 0.220421 0.222170 0.238818 0.254999 0.256316 0.265586 0.272026 0.276973 0.285778 0.289955 0.299094 0.313087 0.320414 0.335047 0.339844 0.358443 0.366807 0.379050 0.395052 0.399454 0.417771 0.422239 0.435114 0.445946 0.456450 0.459432 0.462899 0.500116 0.503002 0.505676 0.529487 0.544140 0.574624 0.608799 0.686567 0.707758 0.720755 0.749495 0.776272 0.794751 0.815087 0.827844 0.836216 0.857042 0.862983 0.871997 0.887783 0.903862 0.919475 0.924412 0.930813 0.943538 0.977916 1.006085 1.019878 1.041979 1.054712 1.081020 1.095385 1.123120 1.143957 1.181933 1.196651 1.243000 1.277622 1.300323 1.323218 1.424247 1.584140 1.698449 1.739236 1.746240 22.339947 22.368044 22.465280 22.470270 22.541023 22.574719 22.613935 22.616409 22.647531 22.743940 41.476264 41.514448 41.520060 41.542467 29.115350 29.117649 29.117064 29.116802 15.956792 15.957242 15.958409 15.959364 15.957862 15.955297 15.955873 15.952108 15.956192 15.954186 2.464062 2.647572 2.603275 2.598721 1.612756 1.621658 1.725145 1.555961 1.744576 1.632877 1.648422 1.681336 1.452258 1.215529 1.471170 1.438342 1.430959 1.180668 1.491374 1.626788 1.293204 1.838233 1.423270 1.254921 1.488244 1.787263 1.736391 1.513920 1.748867 1.503189 2.190314 2.190644 2.302496 1.226583 1.283845 2.397123 2.334108 2.100395 2.111472 2.299730 1.593581 1.319309 2.183131 1.480486 1.315430 1.399666 1.816123 1.302542 1.400222 1.611620 1.586011 1.532019 1.548826 1.115322 1.333772 1.136733 1.251639 1.374667 1.051503 1.641675 1.667380 1.377297 1.346838 1.528156 1.234425 1.703367 1.486504 1.180183 1.910183 1.822633 2.219714 1.665375 1.532352 1.712384 1.763277 1.537273 1.681341 1.667484 1.886308 1.889534 2.164080 2.057365 2.023764 1.864780 2.185772 1.671049 2.190348 1.876833 2.012712 2.180019 2.153071 2.419831 1.960588 2.586840 2.218249 2.072989 1.650807 2.226943 2.383284 2.507796 2.390799 2.635558 2.645066 2.621972 2.748398 2.861415 3.098616 2.961836 2.856743 2.745529 2.749096 2.899682 2.981818 2.802756 2.922353 3.191177 2.919374 2.711935 2.868639 2.805174 2.726000 2.635115 2.845306 2.659613 2.700732 2.748549 2.949768 2.740826 2.991390 3.142088 3.234263 3.011483 4.975489 5.156331 5.199879 5.240396 57.394265 57.392426 57.404177 57.411962 57.394408 57.384088 57.387362 57.387350 57.379616 57.439347 105.850779 105.846227 105.843891 105.840862 6.849732961158D+02 PT2618.600S Tue May 2 06:36:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.162403 -0.220575 -0.161498 -0.138555 -0.524690 -0.038834 -0.331237 -0.298219 0.168567 0.156892 -0.769245 -0.328872 0.194222 -0.453823 0.252167 0.240364 0.251232 0.304370 0.208945 0.193517 0.247371 0.236142 0.267368 0.211077 0.218248 0.277468 0.00000 -10.01401 -9.98443 -9.98236 -9.96782 -9.95150 -9.92997 -9.92392 -9.91500 -9.90737 -1.02175 -0.97428 -0.95868 -0.94944 -0.76477 -0.73568 -0.70566 -0.68406 -0.64356 -0.60475 -0.57731 -0.53786 -0.49924 -0.49064 -0.48763 -0.45924 -0.44848 -0.44090 -0.42707 -0.42138 -0.41025 -0.40095 -0.39361 -0.38504 -0.38156 -0.36738 -0.36152 -0.33911 -0.33114 -0.32320 -0.31445 -0.29459 -0.26682 -0.25471 -0.24929 -0.24089 -0.22384 -0.22226 -0.08621 -0.05763 -0.02657 0.00273 0.03119 0.05339 0.06911 0.07581 0.08769 0.09490 0.09776 0.10657 0.11029 0.12033 0.12777 0.13677 0.14081 0.14921 0.15642 0.16433 0.17330 0.17735 0.18050 0.19239 0.20931 0.21042 0.22042 0.22217 0.23882 0.25500 0.25632 0.26559 0.27203 0.27697 0.28578 0.28996 0.29909 0.31309 0.32041 0.33505 0.33984 0.35844 0.36681 0.37905 0.39505 0.39945 0.41777 0.42224 0.43511 0.44595 0.45645 0.45943 0.46290 0.50012 0.50300 0.50568 0.52949 0.54414 0.57462 0.60880 0.68657 0.70776 0.72075 0.74950 0.77627 0.79475 0.81509 0.82784 0.83622 0.85704 0.86298 0.87200 0.88778 0.90386 0.91948 0.92441 0.93081 0.94354 0.97792 1.00609 1.01988 1.04198 1.05471 1.08102 1.09538 1.12312 1.14396 1.18193 1.19665 1.24300 1.27762 1.30032 1.32322 1.42425 1.58414 1.69845 1.73924 1.74624 22.33995 22.36804 22.46528 22.47027 22.54102 22.57472 22.61394 22.61641 22.64753 22.74394 41.47626 41.51445 41.52006 41.54247 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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 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0.05704 0.16135 0.12025 1.17455 0.81396 0.76179 0.26718 0.89821 0.80835 0.82965 0.00245 0.13682 0.11540 1.17455 0.81410 0.74442 0.55227 0.91288 0.82772 0.80387 0.17207 0.23273 0.21630 0.51220 0.24391 0.50515 0.22414 0.51247 0.22812 0.50643 0.20977 0.50901 0.27565 0.51188 0.28320 0.50254 0.26466 0.49631 0.21129 0.50544 0.23998 0.50848 0.27828 0.50783 0.26487 0.49787 0.22543 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 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.199794 -0.255724 -0.206771 -0.202132 -0.510721 -0.035808 -0.327792 -0.286252 0.193741 0.216636 -0.775901 -0.325287 0.191631 -0.450908 0.243889 0.270716 0.259407 0.283796 0.215338 0.204918 0.232801 0.292396 0.254582 0.213247 0.227297 0.276695 0.00000 -3.14713318e-01 1.48263313e+00 2.43117490e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7999 3.7685 0.6179 3.9017 -73.2045 -87.4952 -81.0722 2.3008 11.4120 6.4358 7.3861 -6.9046 -0.4815 2.3008 11.4120 6.4358 -33.2678 -71.7667 -4.5713 -23.3261 -44.7913 29.1463 -12.7064 -30.5485 1.9193 30.2946 -4327.2755 -613.7881 -297.0838 -30.8271 -125.7059 -239.4670 84.9913 -11.5970 78.8435 -1004.4192 -913.7236 -158.0639 30.1824 7.1314 -86.1874 0 -688.2057522 5.481E-9 1.897E-5 5.491399,-5.1333947,-0.3580043,1.7105928,8.4845657,4.7848296 C01 [X(C10H12O4)] -0.3147133 1.4826331 0.2431175 @ -0.000007081 -0.000036129 -0.000000364 -0.000031645 0.000010319 -0.000005407 -0.000010450 0.000062221 0.000009765 0.000019547 -0.000030296 0.000017923 0.000014304 -0.000028894 -0.000021295 -0.000002931 0.000057357 -0.000017805 -0.000033945 0.000035952 0.000016476 0.000027752 0.000014716 -0.000014527 0.000024630 -0.000021841 -0.000004235 -0.000016154 -0.000015870 -0.000020876 0.000024328 0.000054025 0.000013797 0.000017880 -0.000004435 -0.000005263 -0.000010908 0.000008029 0.000001335 -0.000005751 0.000000849 -0.000003391 -0.000005529 -0.000002292 0.000025020 0.000007062 -0.000005583 0.000017826 0.000001555 0.000002506 -0.000000235 0.000005195 -0.000027630 -0.000011105 -0.000000359 0.000005327 -0.000005332 -0.000003878 -0.000022238 0.000021679 -0.000006693 -0.000011721 -0.000006619 -0.000000548 -0.000014956 -0.000017495 -0.000008635 -0.000019694 -0.000002415 -0.000001749 -0.000011615 0.000002534 -0.000001885 0.000000130 0.000009207 0.000005891 0.000001764 0.000000801 184.10459999999995 AuxInfo=1/0/N:14,11,13,12,5,8,10,6,7,9,4,3,2,1/CRV:1.2,3.2,7.3,10.3,11.1,12.1/rA:26OOO1O1CCCCC3C3CCC2C2HHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s1s3s7;s4s7;s10;s2;s12;s13;s5;s5;s6;s7;s8;s8;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000034214 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,11,13,12,5,8,10,6,7,9,4,3,2,1/CRV:1.2,3.2,7.3,10.3,11.1,12.1/rA:26OOO1O1CCCCC3C3CCC2C2HHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s1s3s7;s4s7;s10;s2;s12;s13;s5;s5;s6;s7;s8;s8;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7207.inp" -scrdir="/scratch/" chk=000034214-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034214 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000122 0.000034 0.050227 0.018541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.163116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.5087093130 164 384 164 52 52 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 0 184.10459999999995 AuxInfo=1/0/N:14,11,13,12,5,8,10,6,7,9,4,3,2,1/CRV:1.2,3.2,7.3,10.3,11.1,12.1/rA:26OOO1O1CCCCC3C3CCC2C2HHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s1s3s7;s4s7;s10;s2;s12;s13;s5;s5;s6;s7;s8;s8;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052007 0.000000 2.317713 5.356263 0.000000 4.219985 6.243400 4.016005 0.000000 2.423561 3.801805 3.654167 2.848489 0.000000 1.505287 2.407337 3.571926 4.139464 1.548085 0.000000 2.413215 4.830353 2.520004 2.442640 1.539052 2.444886 0.000000 2.463150 1.464818 4.682268 4.855571 2.580046 1.521414 3.750063 0.000000 1.399061 4.400029 1.241983 3.430897 2.445923 2.386835 1.556781 3.596274 0.000000 3.626620 6.067715 3.054104 1.257164 2.595966 3.771935 1.551382 4.820201 2.560076 0.000000 4.551167 7.302068 3.174201 2.442035 3.961903 4.989270 2.600066 6.161462 3.225587 1.512860 0.000000 4.292118 1.476447 6.530504 7.191336 4.996440 3.742314 6.103098 2.429968 5.643172 7.194789 8.484605 0.000000 5.242222 2.404994 7.437277 8.535535 6.190506 4.809035 7.219635 3.714638 6.637755 8.428057 9.645772 1.466584 0.000000 6.220658 3.501103 8.347021 9.705501 7.290247 5.862407 8.265301 4.886378 7.615726 9.533866 10.700590 2.697778 1.231654 0.000000 3.338324 4.223453 4.546666 3.385038 1.101432 2.203591 2.213909 3.131279 3.360144 3.178488 4.462024 5.420589 6.542198 7.596755 0.000000 2.963987 4.085590 4.102598 2.349498 1.105855 2.206719 2.158655 2.663913 2.991685 2.599640 4.103048 5.035194 6.372368 7.545973 1.786277 0.000000 2.100119 2.461361 4.051834 4.981224 2.220884 1.104817 2.979213 2.154910 2.944928 4.465074 5.550587 3.918964 4.720354 5.633708 2.440586 3.100402 0.000000 3.030948 5.371671 2.892620 3.216494 2.218185 3.007119 1.107943 4.460823 2.147747 2.166326 2.729334 6.746678 7.741737 8.708478 2.448470 3.053383 3.163988 0.000000 2.559410 2.140097 4.536038 4.630196 2.966572 2.164475 3.928243 1.111615 3.596051 4.734217 6.057438 2.656621 4.039868 5.243013 3.745634 2.723427 3.047798 4.822477 0.000000 3.406111 2.125326 5.518423 4.929753 2.704029 2.162624 4.136623 1.114108 4.355192 5.084634 6.525386 2.760719 4.067699 5.240049 2.939928 2.602770 2.658135 4.810076 1.807763 0.000000 5.034061 7.715480 3.737302 3.139308 4.255269 5.331698 2.897760 6.633899 3.722832 2.161049 1.107334 8.989542 10.092567 11.108769 4.518837 4.582963 5.705036 2.593683 6.696426 6.938532 0.000000 4.246878 7.199340 2.413679 3.177062 4.279611 4.999706 2.799448 6.196793 2.859218 2.149185 1.106860 8.389317 9.466126 10.466716 4.928293 4.524173 5.531272 2.926598 6.042841 6.735588 1.778042 0.000000 5.434316 8.123176 4.019395 2.593003 4.753842 5.861133 3.539387 6.904632 4.150230 2.160858 1.100211 9.218743 10.443389 11.534429 5.249103 4.682150 6.512913 3.775391 6.683572 7.208465 1.801614 1.813671 0.000000 4.920176 2.131721 7.180121 7.252790 5.114457 4.096070 6.402164 2.663946 6.189605 7.407674 8.792584 1.113453 2.119811 3.240165 5.392997 5.020718 4.307175 7.063243 2.940273 2.524593 9.278763 8.830459 9.475404 0.000000 4.295189 2.126715 6.363196 7.076323 5.228369 4.038109 6.206174 2.704204 5.598801 7.145398 8.399264 1.112262 2.121072 3.241662 5.830758 5.115730 4.447740 6.973184 2.453872 3.188818 9.023623 8.245377 9.054099 1.799361 0.000000 7.132128 4.511213 9.194607 10.734085 8.275647 6.825072 9.209258 5.925918 8.516027 10.516466 11.643155 3.772765 2.306618 1.075014 8.551138 8.580344 6.510025 9.594508 6.300156 6.280441 12.021511 11.369948 12.502227 4.271194 4.271042 0.000000 C10H12O4 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 0 184.10459999999995 AuxInfo=1/0/N:14,11,13,12,5,8,10,6,7,9,4,3,2,1/CRV:1.2,3.2,7.3,10.3,11.1,12.1/rA:26OOO1O1CCCCC3C3CCC2C2HHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s1s3s7;s4s7;s10;s2;s12;s13;s5;s5;s6;s7;s8;s8;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9474831 0.2516064 0.2334677 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= 5886 NPrTT= 30220 LenC2= 5212 LenP2D= 17490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.96D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.913846573279 -687.993124792896 -0.079278219617 -688.071450983795 -0.078326190898 -687.609727884174 0.461723099621 -688.171450225497 -0.561722341323 -688.202973172838 -0.031522947341 -688.205447804360 -0.002474631523 -688.205659354935 -0.000211550574 -688.205670582782 -0.000011227848 -688.205674726400 -0.000004143617 -688.205727133516 -0.000052407117 -688.205726690655 0.000000442862 -688.205727275708 -0.000000585053 -688.205727296656 -0.000000020948 -688.205727305863 -0.000000009207 -688.205727306221 -0.000000000358 -688.205727306332 -0.000000000112 -688.205727306342 -0.000000000010 -688.205727306 18 6.849734346467e+02 -3.293917405907e+03 1.078229534641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791000. 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= 13530 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= 7.19D-15 1.23D-09 XBig12= 1.87D+02 6.17D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.25D+02 2.90D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 7.67D-01 1.56D-01. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 2.01D-04 1.89D-03. 51 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 2.62D-08 2.03D-05. 4 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 1.32D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 3.88D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 369 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.695 5.946 103.252 7.280 3.462 81.590 241.095 14.597 202.301 21.816 15.139 143.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1009.500S Tue May 2 06:41:05 2017 -18.81814 -18.78186 -18.77824 -18.77531 -10.04553 -10.01400 -9.98443 -9.98236 -9.96782 -9.95151 -9.92997 -9.92393 -9.91500 -9.90737 -1.02175 -0.97427 -0.95868 -0.94944 -0.76477 -0.73568 -0.70566 -0.68406 -0.64356 -0.60475 -0.57730 -0.53786 -0.49924 -0.49064 -0.48763 -0.45923 -0.44848 -0.44090 -0.42707 -0.42138 -0.41025 -0.40095 -0.39361 -0.38504 -0.38156 -0.36738 -0.36152 -0.33911 -0.33114 -0.32320 -0.31445 -0.29459 -0.26681 -0.25472 -0.24929 -0.24089 -0.22383 -0.22226 -0.08622 -0.05763 -0.02657 0.00272 0.03119 0.05340 0.06911 0.07581 0.08769 0.09490 0.09777 0.10657 0.11029 0.12033 0.12778 0.13678 0.14081 0.14922 0.15643 0.16434 0.17331 0.17735 0.18050 0.19240 0.20931 0.21042 0.22045 0.22217 0.23882 0.25498 0.25633 0.26557 0.27204 0.27699 0.28579 0.28996 0.29911 0.31310 0.32044 0.33505 0.33983 0.35843 0.36681 0.37908 0.39507 0.39945 0.41776 0.42225 0.43510 0.44594 0.45646 0.45944 0.46292 0.50012 0.50304 0.50569 0.52949 0.54415 0.57463 0.60881 0.68660 0.70777 0.72076 0.74949 0.77627 0.79476 0.81511 0.82787 0.83622 0.85703 0.86299 0.87199 0.88780 0.90386 0.91947 0.92445 0.93082 0.94354 0.97793 1.00609 1.01988 1.04198 1.05472 1.08102 1.09538 1.12313 1.14396 1.18193 1.19664 1.24301 1.27763 1.30033 1.32322 1.42425 1.58413 1.69843 1.73924 1.74623 22.33995 22.36804 22.46528 22.47027 22.54102 22.57472 22.61394 22.61641 22.64752 22.74394 41.47627 41.51445 41.52006 41.54247 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 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.199849 -0.255726 -0.206777 -0.202148 -0.510838 -0.035647 -0.327850 -0.286220 0.193815 0.216632 -0.775804 -0.325292 0.191625 -0.450906 0.243904 0.270730 0.259365 0.283830 0.215335 0.204896 0.232782 0.292358 0.254559 0.213239 0.227288 0.276701 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 O O O O C C C C C C C C C C -0.199849 -0.255726 -0.206777 -0.202148 0.003796 0.223718 -0.044020 0.134010 0.193815 0.216632 0.003895 0.115235 0.191625 -0.174205 0.00000 1.72607779e-01 -1.21965776e+00 9.15858374e-01 1.66694985e+02 5.94612781e+00 1.03251681e+02 7.28023044e+00 3.46167149e+00 8.15901966e+01 -13.7911 -3.3921 -2.7747 0.0003 0.0004 0.0008 23.0075 32.9346 56.0348 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 22.8471 32.9036 56.0323 68.8007 86.2161 111.6688 119.1316 141.2321 173.1505 204.8764 246.0419 268.1582 306.1933 317.7730 380.4967 428.2923 471.3466 519.9105 528.0830 563.4720 575.3915 636.1795 638.9431 656.7584 679.6894 754.4873 839.4061 895.5873 902.3848 911.7438 952.5217 964.2389 985.7076 1000.1465 1034.5269 1041.7194 1053.2248 1077.5006 1085.6265 1132.5445 1162.6816 1174.3987 1199.6943 1206.1312 1216.0997 1264.8160 1285.9143 1313.0590 1327.4645 1348.6711 1374.9807 1408.1161 1445.1506 1452.3908 1453.5621 1468.0223 1473.9261 1640.1922 1683.0519 2156.1975 2917.0498 2923.4998 2964.6929 2976.3418 2983.6040 3002.4427 3013.9472 3042.8150 3058.0141 3094.8812 3127.8788 3426.8788 4.9143 5.1506 2.9031 4.4300 4.6268 5.9193 4.0260 1.1354 3.9936 4.0777 4.7564 3.1631 3.8885 3.1601 4.5449 4.0089 3.4854 3.9259 6.0724 3.7748 4.4005 1.2312 4.2070 4.6997 1.2559 3.3542 4.0703 5.0683 6.8077 1.7000 2.1006 3.6245 1.6552 1.6199 2.0934 5.5486 3.2596 3.9897 3.0808 2.1253 1.7336 1.5005 1.0852 1.4433 1.2716 1.3516 1.5163 1.2562 1.3232 1.4123 1.2636 1.5378 1.0556 1.0701 1.0913 1.0753 1.0878 8.0142 12.3458 6.0103 1.0570 1.0569 1.1026 1.0379 1.1017 1.0828 1.0637 1.0870 1.0957 1.1009 1.1000 1.1608 0.0015 0.0033 0.0054 0.0124 0.0203 0.0435 0.0337 0.0133 0.0705 0.1008 0.1696 0.1340 0.2148 0.1880 0.3877 0.4333 0.4562 0.6252 0.9977 0.7061 0.8584 0.2936 1.0119 1.1944 0.3418 1.1250 1.6897 2.3951 3.2661 0.8326 1.1229 1.9855 0.9475 0.9547 1.3200 3.5476 2.1304 2.7291 2.1393 1.6061 1.3808 1.2193 0.9202 1.2371 1.1080 1.2740 1.4773 1.2761 1.3738 1.5135 1.4075 1.7965 1.2989 1.3299 1.3585 1.3654 1.3924 12.7028 20.6046 16.4635 5.2992 5.3221 5.7100 5.4170 5.7784 5.7509 5.6930 5.9295 6.0368 6.2129 6.3408 8.0319 1.7422 0.3968 7.1149 4.3582 0.7433 9.2017 2.8533 0.5003 6.2684 3.3350 0.2958 4.4291 7.1471 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