Gaussian 09 GINC-KIMIK2028 CBGUSER 000192316 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:16,15,5,13,14,7,6,11,12,8,10,9,4,3,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28O1ONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s1s3;s9;s4s10;s2s10;s11;s12;s13s14;s2;s5;s5;s6;s6;s7;s7;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11716.inp" -scrdir="/scratch/" chk=000192316.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192316 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 16 16 14 14 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 9 10 10 11 12 13 13 14 14 15 16 16 16 9 12 16 6 8 9 8 11 6 7 17 18 19 20 8 21 22 10 11 12 13 14 15 23 15 24 25 26 27 28 1.2186 1.3591 1.4478 1.4921 1.4123 1.434 1.3113 1.4162 1.5465 1.5451 1.1042 1.1041 1.1106 1.1101 1.5033 1.1088 1.1087 1.4639 1.4418 1.4193 1.4017 1.4163 1.3947 1.0901 1.3879 1.0895 1.0922 1.0984 1.0971 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 12 6 6 8 8 6 6 6 7 7 17 3 3 3 5 5 19 5 5 5 8 8 21 3 3 4 1 1 3 9 9 11 4 4 10 2 2 10 11 11 15 12 12 15 13 13 14 2 2 2 26 26 27 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 8 9 9 11 7 17 18 17 18 18 5 19 20 19 20 20 8 21 22 21 22 22 4 7 7 3 10 10 11 12 12 10 13 13 10 14 14 15 23 23 15 24 24 14 25 25 26 27 28 27 28 28 123.9296 112.4152 124.6132 122.9287 118.4827 107.4886 110.7328 110.7721 110.7359 110.757 106.3939 104.6018 109.9075 109.8052 112.6397 112.5993 107.2772 105.5967 112.0821 112.0975 110.6876 110.671 105.8025 122.9414 109.878 127.1761 116.0649 129.6336 114.296 118.9298 125.0753 115.9412 122.1093 115.7921 122.0984 130.9253 107.7322 121.3425 119.6674 119.2671 121.0654 120.4305 118.2689 121.2963 120.3457 119.8464 119.8036 109.2474 101.2351 111.3621 111.6216 111.2827 111.674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 16 16 12 12 12 8 8 8 9 9 9 6 6 9 9 6 6 8 8 11 11 8 8 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 21 21 22 22 1 1 3 3 9 9 12 12 9 9 11 11 4 4 10 10 2 2 10 10 11 11 23 23 12 12 24 24 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 16 16 16 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 14 26 27 28 5 19 20 5 19 20 4 7 4 7 1 10 1 10 3 7 10 13 3 19 20 3 19 20 3 19 20 8 21 22 8 21 22 8 21 22 3 4 3 4 3 4 11 12 11 12 4 13 4 13 2 14 2 14 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 12.177 -167.8686 -78.8694 163.2731 44.456 1.0665 -120.0919 122.1237 178.7362 57.5777 -60.2066 177.7682 -1.5103 0.0532 -179.2253 -1.8968 178.8737 175.5364 -3.6931 0.8105 179.959 2.2675 -177.6146 -0.2284 119.1055 -119.4173 -121.3053 -1.9714 119.5057 120.8978 -119.7683 1.7089 -0.5998 -121.2011 119.9899 120.4752 -0.1261 -118.9351 -121.7355 117.6633 -1.1458 1.2725 -177.9676 122.7806 -56.4595 -120.245 60.515 -172.7027 4.5186 6.3985 -176.3801 -6.0639 173.8107 176.4647 -3.6606 7.5285 -172.4207 -175.1759 4.875 -179.779 0.3457 0.3389 -179.5364 177.1784 -2.0762 -2.862 177.8834 1.9418 -178.8126 -178.1852 1.0603 -0.719 -179.9649 178.5126 -0.7333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 37500 LenC2= 6718 LenP2D= 22786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.03D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00161 0.00436 0.00782 0.01057 0.01298 0.01610 0.01623 0.01857 0.02032 0.02056 0.02107 0.02142 0.02155 0.02208 0.03024 0.03391 0.03531 0.04456 0.04971 0.05167 0.05588 0.05890 0.06981 0.07220 0.08300 0.08477 0.09320 0.09493 0.10745 0.10919 0.15003 0.15910 0.15940 0.16006 0.16017 0.16907 0.21545 0.21842 0.22521 0.23562 0.23873 0.24251 0.24677 0.24970 0.25132 0.25784 0.27165 0.27837 0.30654 0.32406 0.32512 0.32625 0.32702 0.32733 0.33225 0.33233 0.33636 0.34047 0.34228 0.34545 0.34784 0.34819 0.34957 0.35929 0.37447 0.38848 0.39796 0.40680 0.42382 0.44231 0.45198 0.46299 0.47996 0.52808 0.61337 0.73358 0.88459 RFO step: Lambda=-4.16508908D-09. 1 2 0.00043873 0.00000016 0.00000053 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.40277 2.64483 2.79611 2.80541 2.63873 2.68136 2.48772 2.67324 2.93906 2.94245 2.08183 2.08604 2.08955 2.08128 2.86491 2.09110 2.08137 2.79855 2.74560 2.72231 2.67998 2.67041 2.65282 2.06559 2.66953 2.06696 2.06967 2.08046 2.08050 2.09225 2.09429 1.96986 2.14421 2.16755 2.03752 1.83128 1.94842 1.91572 1.96467 1.91935 1.88427 1.79351 1.91092 1.91726 1.96895 1.99226 1.87901 1.81026 1.95261 1.98466 1.90502 1.93900 1.87193 2.16558 1.90245 2.21459 2.07112 2.23441 1.97741 2.06680 2.15661 2.05639 2.14575 2.03014 2.10720 2.20516 1.98398 2.09287 2.09457 2.05368 2.13489 2.11455 2.04775 2.12074 2.09881 2.09710 2.08703 1.92336 1.82211 1.92333 1.93561 1.93935 1.91681 0.97641 -2.21773 -1.36332 2.84047 0.78315 0.29596 -1.80056 2.42266 -2.90356 1.28310 -0.77685 3.08105 -0.02637 -0.00171 -3.10913 -0.01982 -3.13925 3.05724 -0.06219 0.01299 3.11418 0.04594 -3.08096 -0.43508 1.62086 -2.51007 -2.56801 -0.51207 1.64018 1.62653 -2.60071 -0.44846 0.42523 -1.62570 2.53344 2.54757 0.49663 -1.62741 -1.63392 2.59833 0.47429 -0.25597 2.92101 1.82783 -1.27838 -2.39469 0.78229 -3.00471 0.04656 0.11220 -3.11972 -0.11215 3.01412 3.11453 -0.04238 0.09988 -2.98619 -3.13153 0.06558 3.11798 -0.01326 -0.00927 -3.14051 -3.13129 0.02837 -0.03852 3.12114 0.03853 -3.12730 -3.11391 0.00344 -0.01477 -3.13226 3.10799 -0.00950 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 -0.00006 0.00006 0.00000 -0.00002 -0.00013 0.00006 -0.00001 0.00006 -0.00001 0.00002 -0.00009 0.00001 0.00004 -0.00001 0.00003 0.00002 -0.00010 -0.00005 0.00007 -0.00001 0.00008 0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00005 0.00002 -0.00007 -0.00003 -0.00030 -0.00025 -0.00055 -0.00059 -0.00060 0.00039 0.00045 0.00040 0.00034 0.00040 0.00035 -0.00001 0.00013 0.00004 0.00017 -0.00010 -0.00006 -0.00015 -0.00011 0.00001 -0.00015 0.00003 -0.00005 -0.00073 -0.00078 -0.00073 -0.00076 -0.00081 -0.00077 -0.00082 -0.00087 -0.00082 0.00081 0.00090 0.00087 0.00084 0.00093 0.00090 0.00090 0.00099 0.00096 -0.00059 -0.00045 -0.00070 -0.00056 -0.00065 -0.00050 0.00018 0.00014 0.00014 0.00009 -0.00011 -0.00002 -0.00006 0.00002 0.00012 0.00007 0.00007 0.00002 0.00003 0.00005 -0.00004 -0.00003 -0.00008 -0.00004 -0.00004 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 2.40280 2.64475 2.79604 2.80544 2.63872 2.68136 2.48773 2.67325 2.93903 2.94242 2.08183 2.08604 2.08955 2.08127 2.86492 2.09112 2.08135 2.79852 2.74560 2.72233 2.67998 2.67041 2.65282 2.06559 2.66952 2.06697 2.06967 2.08046 2.08051 2.09225 2.09439 1.96980 2.14426 2.16755 2.03750 1.83116 1.94848 1.91570 1.96473 1.91934 1.88428 1.79342 1.91093 1.91730 1.96894 1.99229 1.87904 1.81016 1.95256 1.98472 1.90501 1.93908 1.87195 2.16558 1.90240 2.21463 2.07111 2.23442 1.97741 2.06679 2.15661 2.05640 2.14576 2.03014 2.10720 2.20516 1.98399 2.09285 2.09457 2.05367 2.13489 2.11456 2.04775 2.12073 2.09881 2.09711 2.08701 1.92336 1.82215 1.92338 1.93563 1.93928 1.91679 0.97610 -2.21798 -1.36387 2.83988 0.78255 0.29635 -1.80011 2.42306 -2.90322 1.28351 -0.77650 3.08105 -0.02624 -0.00167 -3.10896 -0.01992 -3.13931 3.05709 -0.06230 0.01300 3.11403 0.04596 -3.08101 -0.43581 1.62008 -2.51080 -2.56877 -0.51288 1.63942 1.62571 -2.60158 -0.44928 0.42604 -1.62480 2.53431 2.54841 0.49756 -1.62651 -1.63302 2.59932 0.47525 -0.25655 2.92057 1.82713 -1.27893 -2.39534 0.78178 -3.00453 0.04669 0.11234 -3.11963 -0.11226 3.01410 3.11447 -0.04236 0.10000 -2.98613 -3.13146 0.06560 3.11801 -0.01322 -0.00932 -3.14054 -3.13137 0.02833 -0.03856 3.12115 0.03856 -3.12728 -3.11390 0.00344 -0.01476 -3.13224 3.10796 -0.00952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.002391 0.000439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.682792e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 9 10 10 11 12 13 13 14 14 15 16 16 16 9 12 16 6 8 9 8 11 6 7 17 18 19 20 8 21 22 10 11 12 13 14 15 23 15 24 25 26 27 28 1.2715 1.3996 1.4796 1.4846 1.3964 1.4189 1.3164 1.4146 1.5553 1.5571 1.1017 1.1039 1.1057 1.1014 1.516 1.1066 1.1014 1.4809 1.4529 1.4406 1.4182 1.4131 1.4038 1.0931 1.4127 1.0938 1.0952 1.1009 1.101 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 12 6 6 8 8 6 6 6 7 7 17 3 3 3 5 5 19 5 5 5 8 8 21 3 3 4 1 1 3 9 9 11 4 4 10 2 2 10 11 11 15 12 12 15 13 13 14 2 2 2 26 26 27 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 8 9 9 11 7 17 18 17 18 18 5 19 20 19 20 20 8 21 22 21 22 22 4 7 7 3 10 10 11 12 12 10 13 13 10 14 14 15 23 23 15 24 24 14 25 25 26 27 28 27 28 28 119.9942 112.8646 122.854 124.1914 116.7412 104.9248 111.6362 109.7625 112.5671 109.9706 107.9605 102.7606 109.4876 109.8512 112.8127 114.1481 107.6596 103.7202 111.8761 113.7126 109.1498 111.0964 107.2539 124.0784 109.0021 126.8867 118.6663 128.0222 113.2971 118.4187 123.5649 117.8227 122.9426 116.3184 120.7335 126.3463 113.6736 119.9127 120.01 117.6669 122.3203 121.1549 117.3272 121.5096 120.253 120.1547 119.5779 110.2005 104.3994 110.1987 110.9026 111.1164 109.8252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 16 16 12 12 12 8 8 8 9 9 9 6 6 9 9 6 6 8 8 11 11 8 8 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 21 21 22 22 1 1 3 3 9 9 12 12 9 9 11 11 4 4 10 10 2 2 10 10 11 11 23 23 12 12 24 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 12 12 16 16 16 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 14 26 27 28 5 19 20 5 19 20 4 7 4 7 1 10 1 10 3 7 10 13 3 19 20 3 19 20 3 19 20 8 21 22 8 21 22 8 21 22 3 4 3 4 3 4 11 12 11 12 4 13 4 13 2 14 2 14 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 55.944 -127.0665 -78.1123 162.7468 44.8712 16.957 -103.1647 138.8084 -166.3619 73.5164 -44.5105 176.5313 -1.5109 -0.098 -178.1402 -1.1354 -179.8657 175.167 -3.5633 0.7442 178.4295 2.6321 -176.5261 -24.9283 92.8685 -143.8164 -147.1362 -29.3395 93.9756 93.1935 -149.0097 -25.6946 24.3641 -93.1459 145.1554 145.9649 28.4548 -93.2438 -93.6165 148.8734 27.1748 -14.6657 167.3618 104.727 -73.2455 -137.2059 44.8216 -172.1573 2.6675 6.4285 -178.7467 -6.4257 172.6965 178.4495 -2.4283 5.7227 -171.0963 -179.4237 3.7574 178.6468 -0.76 -0.5313 -179.938 -179.4098 1.6256 -2.207 178.8284 2.2076 -179.1813 -178.4141 0.197 -0.8464 -179.4654 178.0747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:16,15,5,13,14,7,6,11,12,8,10,9,4,3,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28O1ONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s1s3;s9;s4s10;s2s10;s11;s12;s13s14;s2;s5;s5;s6;s6;s7;s7;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.145741 0.000000 2.253210 4.558540 0.000000 4.113111 5.000559 2.393439 0.000000 4.288044 6.948332 2.404468 3.710058 0.000000 2.820440 5.699796 1.492142 3.661623 1.546454 0.000000 4.627170 6.725689 2.387135 2.522297 1.545077 2.492967 0.000000 3.561331 5.279934 1.412332 1.311349 2.428201 2.414195 1.503298 0.000000 1.218593 3.158859 1.434001 2.906763 3.799381 2.591086 3.762503 2.500581 0.000000 2.429740 2.527627 2.434480 2.500987 4.789929 3.857641 4.297203 2.809160 1.463868 0.000000 3.668478 3.746219 2.755425 1.416207 4.719836 4.234475 3.787874 2.344482 2.502696 1.441761 0.000000 3.066042 1.359078 3.784436 3.748449 6.174085 5.127114 5.712949 4.219620 2.558395 1.419341 2.425603 0.000000 4.892477 4.144151 4.154078 2.387019 6.009283 5.626436 4.908709 3.585871 3.802074 2.488204 1.401698 2.809985 0.000000 4.464440 2.241741 4.898008 4.203508 7.208125 6.328239 6.507079 5.012681 3.841193 2.472156 2.790104 1.416273 2.414039 0.000000 5.203206 3.552380 5.038928 3.676947 7.132802 6.528641 6.168809 4.758004 4.316441 2.858188 2.417726 2.433784 1.394746 1.387909 0.000000 2.555662 1.447801 4.459951 5.540308 6.701416 5.291920 6.793229 5.485988 3.074942 3.108996 4.513275 2.477869 5.226033 3.630970 4.863329 0.000000 4.885404 7.646860 3.170747 4.406505 1.104243 2.195434 2.194259 3.186919 4.499055 5.518910 5.435755 6.889497 6.687767 7.912247 7.819086 7.395185 0.000000 4.915393 7.589926 3.168130 4.429962 1.104091 2.195818 2.194412 3.195822 4.506921 5.513368 5.457599 6.869940 6.731480 7.923485 7.858971 7.235818 1.768211 0.000000 2.811992 5.843528 2.142095 4.323472 2.224254 1.110633 3.261477 3.156731 2.893156 4.238725 4.762549 5.399974 6.131557 6.639142 6.939202 5.362911 2.365165 2.960232 0.000000 2.865700 5.770617 2.140385 4.350762 2.223335 1.110089 3.262872 3.168349 2.907976 4.234576 4.791164 5.377826 6.183345 6.656090 6.988254 5.140239 2.957650 2.364822 1.788332 0.000000 5.340018 7.339987 3.158128 2.862217 2.214696 3.269579 1.108825 2.160355 4.456627 4.866557 4.185556 6.257665 5.145287 6.928424 6.454114 7.523831 2.352900 2.940117 3.783702 4.179711 0.000000 5.351904 7.262451 3.141361 2.884648 2.214790 3.261178 1.108697 2.160048 4.448273 4.842950 4.197997 6.218254 5.187267 6.923834 6.486454 7.349501 2.947111 2.353542 4.173733 3.774666 1.768689 0.000000 5.807612 5.232298 4.743757 2.571364 6.273156 6.147789 4.983601 3.879344 4.656218 3.465984 2.155729 3.899780 1.090121 3.407303 2.168600 6.303023 6.906664 6.966549 6.705453 6.771411 5.064026 5.133225 0.000000 5.148129 2.370350 5.873942 5.292961 8.224218 7.262064 7.578902 6.079947 4.708577 3.441967 3.879404 2.157447 3.409375 1.089542 2.164359 3.796433 8.922306 8.928813 7.515043 7.526183 8.007326 7.996849 4.320171 0.000000 6.281009 4.391578 6.095615 4.543736 8.118073 7.586311 7.064300 5.711542 5.407428 3.950220 3.408227 3.422965 2.157437 2.150840 1.092214 5.769727 8.785145 8.839940 7.997954 8.062502 7.270495 7.321475 2.500933 2.496835 0.000000 2.108305 2.085885 4.256221 5.619858 6.394889 4.920465 6.637885 5.410538 2.914581 3.280403 4.713751 2.914186 5.557754 4.151107 5.317987 1.098352 6.954986 7.006320 4.775903 4.852608 7.296380 7.328346 6.618201 4.394272 6.263353 0.000000 3.595508 1.979583 5.546089 6.567086 7.759118 6.330860 7.872754 6.563286 4.170217 4.113787 5.472730 3.257454 6.039365 4.155797 5.483728 1.097117 8.456304 8.250271 6.376094 6.098735 8.616352 8.396283 7.122037 4.040976 6.275912 1.816063 0.000000 2.337197 2.107440 4.016668 5.217866 6.144938 4.774317 6.279206 5.054042 2.786200 3.008367 4.351090 2.729669 5.199912 3.962693 5.038806 1.092284 6.938720 6.549135 5.022364 4.463848 7.121125 6.724700 6.226991 4.296337 5.997626 1.808420 1.811608 0.000000 0.9430559 0.4408846 0.3043388 -9.98396 -9.97449 -9.95118 -9.94697 -9.92553 -9.92544 -9.92117 -9.92076 -9.90730 -9.89790 -9.89436 -0.98928 -0.97954 -0.91186 -0.83733 -0.77947 -0.74271 -0.69968 -0.69494 -0.66671 -0.62546 -0.60274 -0.57152 -0.55646 -0.52628 -0.50142 -0.48267 -0.45968 -0.45786 -0.42582 -0.42242 -0.41335 -0.41138 -0.40030 -0.39331 -0.38389 -0.37732 -0.35630 -0.34968 -0.34178 -0.33868 -0.33439 -0.32845 -0.32368 -0.30424 -0.28001 -0.26806 -0.24557 -0.21710 -0.21480 -0.21222 -0.18285 -0.06633 -0.06026 -0.00216 0.03008 0.05744 0.06151 0.07185 0.08948 0.10659 0.10779 0.11284 0.12588 0.13185 0.13479 0.14255 0.15235 0.16637 0.17550 0.18781 0.18994 0.19432 0.20059 0.20852 0.21423 0.21820 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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 0 204.1405999999999 AuxInfo=1/0/N:16,15,5,13,14,7,6,11,12,8,10,9,4,3,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28O1ONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s1s3;s9;s4s10;s2s10;s11;s12;s13s14;s2;s5;s5;s6;s6;s7;s7;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.998132 0.000000 2.315369 4.487761 0.000000 4.194844 5.042483 2.396421 0.000000 4.292628 6.813404 2.375459 3.696408 0.000000 2.837378 5.580436 1.484559 3.658723 1.555286 0.000000 4.667233 6.688334 2.372080 2.535213 1.557078 2.467961 0.000000 3.614252 5.248597 1.396354 1.316443 2.417161 2.400967 1.516047 0.000000 1.271493 3.092931 1.418915 2.932549 3.739609 2.550049 3.743945 2.487961 0.000000 2.475796 2.534563 2.422520 2.519411 4.738853 3.833282 4.295808 2.797936 1.480929 0.000000 3.729276 3.809281 2.737508 1.414618 4.677383 4.209171 3.784887 2.325952 2.520333 1.452908 0.000000 3.067469 1.399585 3.784817 3.799329 6.131393 5.106274 5.735621 4.233247 2.574388 1.440585 2.477907 0.000000 4.947996 4.242782 4.153045 2.406514 5.998438 5.618865 4.938937 3.595628 3.826303 2.495635 1.418183 2.851060 0.000000 4.462402 2.354573 4.884583 4.237712 7.165864 6.297777 6.525168 5.015159 3.846461 2.470332 2.825244 1.413121 2.442237 0.000000 5.236049 3.677712 5.034727 3.703522 7.113601 6.513702 6.197567 4.766653 4.336240 2.863020 2.444054 2.461307 1.403812 1.412653 0.000000 2.897664 1.479639 4.639708 5.611117 6.756039 5.501513 6.907841 5.586004 3.308912 3.206488 4.557997 2.493730 5.198738 3.555638 4.796429 0.000000 5.047163 7.717120 3.298053 4.596640 1.101657 2.212704 2.225923 3.340684 4.630192 5.697098 5.630571 7.081309 6.930139 8.126545 8.064546 7.670497 0.000000 4.664682 7.094178 2.904264 4.123763 1.103885 2.190545 2.194801 2.949446 4.149835 5.104724 5.065922 6.451082 6.360401 7.491045 7.457393 6.847157 1.783873 0.000000 3.013140 5.829672 2.126459 4.201747 2.230502 1.105742 3.023970 3.015583 2.946772 4.253380 4.688153 5.443085 6.057093 6.634471 6.894853 5.881541 2.445574 3.080614 0.000000 2.667675 5.519629 2.127760 4.424522 2.243530 1.101364 3.392279 3.240354 2.764215 4.158418 4.785257 5.274339 6.199525 6.570080 6.962718 5.157068 2.831839 2.422339 1.781727 0.000000 5.190543 7.194740 2.997273 2.948137 2.221026 3.016453 1.106563 2.150236 4.299812 4.803034 4.204870 6.214489 5.245823 6.926735 6.519793 7.573612 2.444366 3.075796 3.200302 4.062012 0.000000 5.519863 7.329995 3.223893 2.816749 2.239857 3.394947 1.101413 2.171072 4.525844 4.883137 4.165203 6.294119 5.151050 6.957465 6.479465 7.508528 2.835105 2.425301 4.069114 4.175004 1.777804 0.000000 5.862695 5.335700 4.733571 2.570507 6.262865 6.133271 5.007657 3.880748 4.672663 3.469042 2.155368 3.943524 1.093064 3.447532 2.192322 6.263473 7.143240 6.618832 6.584880 6.811945 5.218687 5.042370 0.000000 5.131880 2.496752 5.861797 5.331446 8.178811 7.229714 7.598492 6.084782 4.713792 3.444668 3.918740 2.147655 3.441650 1.093791 2.192506 3.683893 9.135697 8.485243 7.527937 7.420293 7.998411 8.041465 4.368832 0.000000 6.313414 4.527696 6.097052 4.576733 8.112001 7.577461 7.105681 5.729621 5.430453 3.958135 3.438572 3.446594 2.171375 2.173127 1.095221 5.669084 9.052085 8.448348 7.947296 8.048632 7.374697 7.307950 2.538499 2.525016 0.000000 2.067844 2.127529 4.030244 5.436606 6.000458 4.667493 6.350708 5.158628 2.782911 3.183446 4.595168 2.927751 5.495044 4.215444 5.341913 1.100932 6.851097 6.101605 5.013017 4.216865 7.020081 7.025828 6.530041 4.530197 6.312564 0.000000 3.733800 2.052227 5.667673 6.678362 7.758694 6.443183 7.970607 6.658513 4.316917 4.225776 5.576882 3.330612 6.111909 4.194699 5.537042 1.100954 8.634017 7.850578 6.740434 6.030309 8.610383 8.596350 7.189699 4.051657 6.307690 1.813571 0.000000 3.478787 2.132238 4.802258 5.521074 6.812249 5.733913 6.900622 5.588587 3.617465 3.335634 4.496462 2.706567 5.049970 3.580399 4.679317 1.107172 7.801277 6.755185 6.293664 5.371394 7.672558 7.353292 6.055416 3.745571 5.505492 1.821030 1.806861 0.000000 0.9214504 0.4366067 0.3052248 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 37500 LenC2= 6710 LenP2D= 22715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.05D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.198398156430 -723.055954725192 0.142443431238 -723.408367276746 -0.352412551554 -723.460619869747 -0.052252593001 -723.485071150783 -0.024451281036 -723.492386436799 -0.007315286015 -723.493037825991 -0.000651389192 -723.493100032513 -0.000062206522 -723.493108319062 -0.000008286548 -723.493083498234 0.000024820828 -723.493083267028 0.000000231206 -723.493083818013 -0.000000550984 -723.493083867491 -0.000000049479 -723.493083889425 -0.000000021934 -723.493083891225 -0.000000001799 -723.493083891278 -0.000000000053 -723.493083891309 -0.000000000031 -723.493083891287 0.000000000022 -723.493083891 18 7.206705669768e+02 -3.848791144611e+03 1.323974256167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18731682e+00 1.61662228e-01 2.84844221e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005939772 0.070253308 -0.008760442 0.007008439 0.013143066 -0.001520553 -0.007207630 -0.020004680 0.000491180 -0.000493408 -0.006478290 -0.001294888 -0.010848825 0.002119143 0.000565350 0.010925436 0.009098493 -0.000979993 -0.006402008 -0.010957549 0.000032939 0.010279684 0.012793207 0.000382346 -0.032893984 -0.052809927 0.004275375 -0.000407739 -0.005495166 0.001141863 -0.018266246 -0.004282287 0.001054421 0.016175406 -0.011467529 -0.004066852 -0.002176621 -0.008792290 -0.000288682 -0.001469226 -0.001666927 -0.000720652 0.006639071 -0.011653374 -0.002517628 0.014627503 0.013089298 -0.003406829 0.001371342 0.000487206 0.000420626 0.001255210 0.000537248 -0.000462030 0.001750497 -0.002149923 0.003617786 0.001393764 -0.001797885 -0.003502250 0.002990360 0.000937767 0.001907887 0.002572134 0.000916885 -0.001881867 -0.003329903 -0.000283100 0.000229248 0.001305428 0.002731336 0.000839072 0.001558846 -0.001612675 -0.000024012 0.000404184 0.003908249 0.005967773 0.000274765 0.006783121 0.004020402 -0.002976252 0.002653273 0.004480409 0.070253308 0.012012358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.510468037963 -723.510475824552 -0.000007786589 -723.510475767772 0.000000056780 -723.510475853183 -0.000000085411 -723.510475861311 -0.000000008128 -723.510475864270 -0.000000002959 -723.510475864421 -0.000000000151 -723.510475864438 -0.000000000017 -723.510475864440 -0.000000000003 -723.510475864 9 7.200836135867e+02 -3.833626818129e+03 1.316712924699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777362 -18.740975 -14.061989 -14.000729 -10.014355 -9.990340 -9.973294 -9.953765 -9.952733 -9.931602 -9.928037 -9.924992 -9.924740 -9.916726 -9.906780 -9.904877 -0.965358 -0.951247 -0.913912 -0.845108 -0.776759 -0.745941 -0.695777 -0.692027 -0.663824 -0.622491 -0.605003 -0.573596 -0.565663 -0.530169 -0.497187 -0.481936 -0.465151 -0.450804 -0.428905 -0.419608 -0.411677 -0.403408 -0.397796 -0.394241 -0.386877 -0.377510 -0.354402 -0.351408 -0.339596 -0.338225 -0.333486 -0.329750 -0.324252 -0.306885 -0.283626 -0.251999 -0.239780 -0.223110 -0.218638 -0.212406 -0.191954 -0.074917 -0.066387 -0.014529 0.022300 0.052068 0.065560 0.069410 0.089440 0.101153 0.114908 0.115189 0.125644 0.129195 0.137857 0.139768 0.143031 0.155233 0.166568 0.172985 0.178192 0.187154 0.193731 0.201314 0.203159 0.210632 0.213079 0.218225 0.228025 0.244658 0.246196 0.255853 0.264229 0.265210 0.269079 0.280901 0.285088 0.297497 0.306022 0.319113 0.324661 0.330764 0.339455 0.343735 0.351309 0.359563 0.368377 0.369609 0.374908 0.381342 0.383984 0.392647 0.402364 0.411566 0.423527 0.431631 0.440564 0.450613 0.463438 0.483181 0.502919 0.503973 0.519942 0.533586 0.554418 0.558915 0.579913 0.608166 0.619774 0.626682 0.646456 0.654014 0.676609 0.713554 0.735636 0.748313 0.770595 0.797858 0.816573 0.846812 0.855139 0.882028 0.888556 0.902292 0.926331 0.936976 0.948806 0.954855 0.960720 0.990569 1.006226 1.015081 1.034160 1.065399 1.074124 1.099085 1.102025 1.129641 1.147539 1.155762 1.165396 1.179104 1.186332 1.210065 1.259266 1.264247 1.382911 1.430450 1.463691 1.482111 1.709380 1.766939 22.291366 22.444093 22.518871 22.523184 22.529892 22.579926 22.599579 22.600322 22.645309 22.660111 22.697283 22.771992 31.491455 31.559861 41.554543 41.581690 29.117029 29.117217 22.043512 22.045096 15.956207 15.955364 15.956550 15.954643 15.958298 15.952995 15.958383 15.956427 15.957611 15.955564 15.953936 15.953786 2.238030 2.512796 2.183213 1.952177 1.667331 1.549525 1.672518 1.688713 1.646321 1.656311 1.669845 1.613994 1.485916 1.660362 1.437259 1.553938 1.061621 1.595165 1.454802 1.471255 1.347713 1.176520 1.409935 1.207613 1.188052 1.433514 1.655729 1.772834 1.264035 1.242788 1.407472 1.488436 1.485109 1.328014 1.673025 1.477186 1.883795 1.943269 1.909051 2.406849 1.777158 1.822568 1.653243 1.802288 1.884561 2.036040 1.476361 1.081644 1.198734 1.609407 1.761171 1.258415 1.434750 1.607210 1.431581 1.381894 1.606649 1.301113 1.975085 1.199585 1.371448 1.468786 1.269453 1.464708 1.615371 1.385806 1.709394 1.584415 1.471346 1.424255 1.378677 1.305704 1.843923 1.574385 1.347785 1.527974 1.488580 1.981868 1.394338 1.786228 1.803954 1.665665 1.626513 2.176643 2.032516 1.973603 1.270281 1.861181 1.582396 1.862015 2.230529 2.219293 1.734616 2.160235 1.954473 2.386286 1.866803 2.498950 2.036896 1.817820 2.604984 2.194896 2.084997 2.561755 2.376153 1.680272 2.142199 2.955789 2.548108 2.109949 2.336330 2.199308 2.448854 2.325490 2.433164 2.444486 2.367946 2.516608 2.663451 2.613543 2.863887 2.925166 2.619722 2.922339 2.951218 3.026223 2.695924 3.004888 2.835624 2.671040 2.667582 2.899049 2.903499 2.654739 2.652154 2.669807 2.646132 2.881631 2.820878 2.704317 2.831274 2.750288 2.776579 2.730287 2.817434 2.845611 3.089608 3.177842 4.017594 3.590013 5.228063 5.390429 57.410326 57.411357 57.408148 57.407876 57.391742 57.402605 57.408096 57.397208 57.374386 57.395318 57.396878 57.381586 80.075527 80.068225 105.843535 105.841612 7.200836135867D+02 PT4352.500S 2017-10-19T04:49:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.252290 -0.257413 -0.267607 -0.015770 -0.457123 -0.350286 -0.514595 0.106853 0.188918 0.000543 0.102562 0.249473 -0.406950 -0.396764 -0.178288 -0.504078 0.241357 0.240701 0.251308 0.247814 0.256227 0.255557 0.265593 0.261488 0.233801 0.264726 0.214507 0.219734 0.00000 -9.99034 -9.97329 -9.95376 -9.95273 -9.93160 -9.92804 -9.92499 -9.92474 -9.91673 -9.90678 -9.90488 -0.96536 -0.95125 -0.91391 -0.84511 -0.77676 -0.74594 -0.69578 -0.69203 -0.66382 -0.62249 -0.60500 -0.57360 -0.56566 -0.53017 -0.49719 -0.48194 -0.46515 -0.45080 -0.42891 -0.41961 -0.41168 -0.40341 -0.39780 -0.39424 -0.38688 -0.37751 -0.35440 -0.35141 -0.33960 -0.33823 -0.33349 -0.32975 -0.32425 -0.30689 -0.28363 -0.25200 -0.23978 -0.22311 -0.21864 -0.21241 -0.19195 -0.07492 -0.06639 -0.01453 0.02230 0.05207 0.06556 0.06941 0.08944 0.10115 0.11491 0.11519 0.12564 0.12919 0.13786 0.13977 0.14303 0.15523 0.16657 0.17298 0.17819 0.18715 0.19373 0.20131 0.20316 0.21063 0.21308 0.21822 0.22803 0.24466 0.24620 0.25585 0.26423 0.26521 0.26908 0.28090 0.28509 0.29750 0.30602 0.31911 0.32466 0.33076 0.33946 0.34373 0.35131 0.35956 0.36838 0.36961 0.37491 0.38134 0.38398 0.39265 0.40236 0.41157 0.42353 0.43163 0.44056 0.45061 0.46344 0.48318 0.50292 0.50397 0.51994 0.53359 0.55442 0.55891 0.57991 0.60817 0.61977 0.62668 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13251 0.85919 0.96949 0.87041 1.31499 1.02921 1.03619 0.45517 0.22347 0.38915 1.13230 0.85944 0.94064 0.90347 1.27056 1.00956 1.15348 0.44176 0.19341 0.38211 1.15927 0.83088 0.83387 0.70980 0.98042 0.98081 1.11356 0.13090 0.07783 0.42082 1.15972 0.83030 0.88339 0.75049 0.92169 1.12666 0.89380 -0.10572 0.26136 0.28614 1.17428 0.81427 0.72329 0.63862 0.90114 0.83447 0.92878 0.15765 0.05743 0.22557 1.17433 0.81424 0.73696 0.62434 0.76992 0.89871 0.96247 0.04917 0.10033 0.22548 1.17423 0.81421 0.72447 0.65569 0.85152 0.89682 0.94080 0.09829 0.10806 0.23896 1.17446 0.81412 0.78065 0.31709 0.93675 0.82502 0.77329 -0.05949 0.13309 0.19608 1.17449 0.81390 0.78386 0.23210 0.85536 0.88164 0.76469 0.10438 0.05341 0.16599 1.17427 0.81384 0.74155 0.49265 0.89791 0.89457 0.83452 -0.02570 -0.11827 0.26306 1.17441 0.81384 0.76374 0.41582 0.86645 0.92209 0.77880 -0.02501 -0.00539 0.21850 1.17447 0.81384 0.77228 0.34914 0.91836 0.80358 0.79559 -0.01819 -0.04514 0.18857 1.17436 0.81403 0.75131 0.55978 0.91538 0.93743 0.77107 0.03179 0.20184 0.23361 1.17436 0.81405 0.75148 0.56189 0.93839 0.90874 0.77621 0.17831 0.02628 0.24797 1.17443 0.81412 0.75830 0.52315 0.93293 0.93070 0.73871 0.03721 0.03778 0.24133 1.17438 0.81431 0.74919 0.69697 0.99618 0.82535 0.80511 0.21406 0.13080 0.12092 0.51331 0.24864 0.51399 0.24615 0.51216 0.23583 0.51114 0.23011 0.50817 0.24172 0.50945 0.23029 0.51241 0.22233 0.51087 0.23136 0.51524 0.25099 0.50387 0.20930 0.51425 0.25611 0.51278 0.28328 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.279783 -0.286734 -0.238174 -0.007812 -0.455501 -0.355937 -0.503048 0.108936 0.170182 0.031587 0.076746 0.247494 -0.390606 -0.377673 -0.188656 -0.527274 0.238054 0.239864 0.252011 0.258745 0.250108 0.260264 0.265258 0.257770 0.233768 0.286837 0.229632 0.203944 0.00000 -1.19003896e+00 -2.09728319e-01 6.72097788e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0248 -0.5331 1.7083 3.5145 -73.9907 -96.3379 -93.2944 -5.7535 3.5200 5.4688 13.8837 -8.4636 -5.4201 -5.7535 3.5200 5.4688 -45.2079 -9.5717 -10.8423 18.3993 -3.9854 2.8499 -10.3343 5.8823 7.0947 10.3728 -2819.8224 -1419.1410 -172.5170 -34.9415 33.3613 -3.2384 -2.4465 17.3669 -35.2298 -678.0227 -541.4874 -279.7464 13.6982 21.0419 17.7695 0 -723.5104759 4.83E-9 8.382E-6 10.3221568,-6.2924619,-4.029695,-4.27762,2.6170609,4.0659012 C01 [X(C12H12N2O2)] -1.190039 -0.2097283 0.6720978 @ -0.000002179 0.000017096 -0.000002202 -0.000024720 -0.000005771 0.000018443 -0.000001590 -0.000007764 -0.000001334 0.000008544 -0.000007312 0.000001114 0.000006536 -0.000006987 0.000006703 -0.000005371 -0.000003837 -0.000008623 0.000005686 0.000000199 -0.000009296 -0.000007308 0.000009719 0.000008293 0.000009112 -0.000023872 0.000006035 -0.000014222 0.000003766 0.000002250 -0.000000721 0.000005034 -0.000009498 0.000028029 0.000028478 -0.000001725 0.000006719 -0.000000477 0.000002756 -0.000005522 0.000004339 0.000001930 0.000001917 0.000000713 0.000001474 0.000004884 -0.000017149 -0.000012823 -0.000003043 -0.000005066 -0.000000645 -0.000001804 -0.000005920 -0.000003535 0.000000118 -0.000003056 0.000000088 -0.000004642 -0.000002316 -0.000001504 0.000001519 -0.000005593 -0.000004619 0.000000021 -0.000005708 -0.000006704 0.000004494 0.000002094 -0.000001168 0.000002151 0.000005034 0.000002599 0.000005058 0.000005956 0.000000661 -0.000004199 0.000005044 0.000002846 -0.000004524 0.000008058 0.000005912 -0.000004941 0.000005300 0.000002573 204.1405999999999 AuxInfo=1/0/N:16,15,5,13,14,7,6,11,12,8,10,9,4,3,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28O1ONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s1s3;s9;s4s10;s2s10;s11;s12;s13s14;s2;s5;s5;s6;s6;s7;s7;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000192316 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:16,15,5,13,14,7,6,11,12,8,10,9,4,3,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28O1ONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s1s3;s9;s4s10;s2s10;s11;s12;s13s14;s2;s5;s5;s6;s6;s7;s7;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12768.inp" -scrdir="/scratch/" chk=000192316-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 000192316 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 16 16 14 14 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000041 0.000015 0.025187 0.004263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.154932e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.3197586539 184 432 184 57 57 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:16,15,5,13,14,7,6,11,12,8,10,9,4,3,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28O1ONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s1s3;s9;s4s10;s2s10;s11;s12;s13s14;s2;s5;s5;s6;s6;s7;s7;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.998132 0.000000 2.315369 4.487761 0.000000 4.194845 5.042484 2.396422 0.000000 4.292628 6.813405 2.375459 3.696409 0.000000 2.837378 5.580436 1.484559 3.658724 1.555287 0.000000 4.667234 6.688335 2.372081 2.535213 1.557078 2.467961 0.000000 3.614252 5.248598 1.396354 1.316443 2.417162 2.400967 1.516048 0.000000 1.271494 3.092932 1.418914 2.932549 3.739609 2.550049 3.743945 2.487961 0.000000 2.475796 2.534563 2.422520 2.519412 4.738853 3.833282 4.295809 2.797936 1.480928 0.000000 3.729275 3.809281 2.737508 1.414618 4.677383 4.209171 3.784888 2.325952 2.520333 1.452908 0.000000 3.067469 1.399586 3.784817 3.799329 6.131393 5.106274 5.735621 4.233247 2.574388 1.440585 2.477907 0.000000 4.947996 4.242782 4.153045 2.406513 5.998439 5.618865 4.938937 3.595627 3.826303 2.495635 1.418183 2.851060 0.000000 4.462402 2.354574 4.884583 4.237712 7.165864 6.297777 6.525169 5.015159 3.846462 2.470333 2.825244 1.413121 2.442237 0.000000 5.236049 3.677713 5.034726 3.703522 7.113601 6.513701 6.197567 4.766653 4.336239 2.863020 2.444053 2.461307 1.403812 1.412653 0.000000 2.897664 1.479639 4.639708 5.611117 6.756039 5.501513 6.907842 5.586004 3.308912 3.206487 4.557996 2.493730 5.198737 3.555638 4.796428 0.000000 5.047163 7.717121 3.298054 4.596640 1.101657 2.212705 2.225922 3.340685 4.630192 5.697098 5.630571 7.081310 6.930139 8.126545 8.064546 7.670497 0.000000 4.664682 7.094179 2.904264 4.123763 1.103885 2.190546 2.194801 2.949446 4.149835 5.104724 5.065922 6.451082 6.360401 7.491045 7.457393 6.847158 1.783874 0.000000 3.013140 5.829672 2.126460 4.201748 2.230502 1.105743 3.023970 3.015584 2.946772 4.253379 4.688153 5.443085 6.057093 6.634472 6.894853 5.881542 2.445574 3.080614 0.000000 2.667675 5.519629 2.127760 4.424523 2.243530 1.101364 3.392280 3.240354 2.764215 4.158418 4.785256 5.274339 6.199525 6.570080 6.962718 5.157068 2.831840 2.422339 1.781728 0.000000 5.190542 7.194740 2.997273 2.948136 2.221026 3.016453 1.106562 2.150236 4.299811 4.803034 4.204870 6.214489 5.245822 6.926735 6.519792 7.573612 2.444366 3.075797 3.200301 4.062013 0.000000 5.519863 7.329996 3.223893 2.816749 2.239858 3.394948 1.101413 2.171072 4.525844 4.883137 4.165204 6.294119 5.151050 6.957465 6.479464 7.508528 2.835105 2.425302 4.069115 4.175004 1.777805 0.000000 5.862695 5.335700 4.733571 2.570506 6.262865 6.133271 5.007657 3.880748 4.672662 3.469042 2.155368 3.943523 1.093064 3.447532 2.192322 6.263473 7.143239 6.618832 6.584880 6.811944 5.218686 5.042370 0.000000 5.131880 2.496753 5.861797 5.331445 8.178811 7.229714 7.598492 6.084782 4.713792 3.444668 3.918740 2.147655 3.441650 1.093790 2.192506 3.683894 9.135698 8.485243 7.527937 7.420293 7.998410 8.041465 4.368832 0.000000 6.313414 4.527697 6.097052 4.576733 8.112001 7.577461 7.105681 5.729621 5.430452 3.958136 3.438573 3.446594 2.171375 2.173127 1.095222 5.669084 9.052085 8.448348 7.947296 8.048632 7.374696 7.307950 2.538499 2.525016 0.000000 2.067844 2.127528 4.030243 5.436606 6.000458 4.667493 6.350708 5.158628 2.782911 3.183445 4.595168 2.927751 5.495044 4.215444 5.341913 1.100933 6.851097 6.101605 5.013016 4.216865 7.020080 7.025827 6.530040 4.530197 6.312564 0.000000 3.733800 2.052226 5.667672 6.678362 7.758694 6.443182 7.970608 6.658513 4.316918 4.225776 5.576882 3.330612 6.111909 4.194699 5.537042 1.100954 8.634018 7.850578 6.740434 6.030309 8.610382 8.596351 7.189699 4.051657 6.307691 1.813571 0.000000 3.478786 2.132238 4.802257 5.521074 6.812249 5.733913 6.900623 5.588587 3.617465 3.335634 4.496462 2.706567 5.049970 3.580400 4.679317 1.107171 7.801277 6.755185 6.293664 5.371394 7.672558 7.353292 6.055416 3.745572 5.505493 1.821029 1.806860 0.000000 C12H12N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:16,15,5,13,14,7,6,11,12,8,10,9,4,3,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28O1ONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s1s3;s9;s4s10;s2s10;s11;s12;s13s14;s2;s5;s5;s6;s6;s7;s7;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9214504 0.4366067 0.3052248 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= 37500 LenC2= 6710 LenP2D= 22715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.05D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.224252160618 -723.026327189406 0.197924971213 -723.411706810756 -0.385379621350 -723.449998929035 -0.038292118279 -723.499555026847 -0.049556097812 -723.509103761166 -0.009548734319 -723.510352579421 -0.001248818256 -723.510450112518 -0.000097533097 -723.510468683468 -0.000018570949 -723.510469737736 -0.000001054268 -723.510469431400 0.000000306336 -723.510470033938 -0.000000602538 -723.510470054819 -0.000000020881 -723.510470098978 -0.000000044159 -723.510470101450 -0.000000002471 -723.510470101635 -0.000000000186 -723.510470101659 -0.000000000024 -723.510470101642 0.000000000017 -723.510470102 18 7.200836511526e+02 -3.833626773050e+03 1.316712893142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 4.65D+02 1.10D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.95D+02 1.76D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 9.50D-01 8.77D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 5.15D-04 1.92D-03. 62 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 5.97D-08 1.85D-05. 10 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 7.18D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.42D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.16D-15 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.273 -7.090 172.078 0.454 2.523 77.639 378.183 -10.496 388.598 6.954 21.802 127.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1577.900S 2017-10-19T04:56:05.000+02:00 -18.77737 -18.74098 -14.06199 -14.00073 -10.01436 -9.99034 -9.97330 -9.95376 -9.95273 -9.93160 -9.92804 -9.92499 -9.92474 -9.91672 -9.90678 -9.90488 -0.96536 -0.95125 -0.91391 -0.84511 -0.77676 -0.74594 -0.69578 -0.69203 -0.66382 -0.62249 -0.60500 -0.57360 -0.56566 -0.53017 -0.49719 -0.48194 -0.46515 -0.45080 -0.42891 -0.41961 -0.41168 -0.40341 -0.39780 -0.39424 -0.38688 -0.37751 -0.35440 -0.35141 -0.33959 -0.33822 -0.33349 -0.32975 -0.32425 -0.30689 -0.28363 -0.25200 -0.23978 -0.22311 -0.21864 -0.21241 -0.19196 -0.07492 -0.06639 -0.01453 0.02230 0.05207 0.06556 0.06941 0.08944 0.10116 0.11491 0.11519 0.12565 0.12920 0.13786 0.13977 0.14303 0.15523 0.16658 0.17301 0.17820 0.18716 0.19374 0.20132 0.20316 0.21063 0.21308 0.21823 0.22804 0.24467 0.24621 0.25586 0.26422 0.26522 0.26908 0.28094 0.28510 0.29752 0.30604 0.31913 0.32468 0.33076 0.33947 0.34372 0.35131 0.35957 0.36838 0.36962 0.37492 0.38135 0.38399 0.39264 0.40234 0.41157 0.42354 0.43162 0.44056 0.45061 0.46343 0.48317 0.50292 0.50398 0.51993 0.53358 0.55440 0.55888 0.57990 0.60816 0.61978 0.62668 0.64644 0.65399 0.67661 0.71357 0.73562 0.74833 0.77059 0.79785 0.81658 0.84681 0.85515 0.88203 0.88856 0.90228 0.92633 0.93698 0.94881 0.95486 0.96074 0.99057 1.00624 1.01510 1.03417 1.06542 1.07413 1.09908 1.10205 1.12968 1.14751 1.15576 1.16542 1.17913 1.18634 1.21005 1.25928 1.26425 1.38290 1.43045 1.46369 1.48211 1.70937 1.76693 22.29137 22.44410 22.51887 22.52319 22.52989 22.57993 22.59958 22.60032 22.64531 22.66011 22.69729 22.77199 31.49145 31.55987 41.55454 41.58169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.279795 -0.286684 -0.238216 -0.007879 -0.455557 -0.355911 -0.502993 0.109043 0.170206 0.031509 0.076792 0.247252 -0.390574 -0.377523 -0.188628 -0.527252 0.238062 0.239870 0.252008 0.258740 0.250090 0.260247 0.265246 0.257777 0.233766 0.286828 0.229627 0.203948 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 O O N N C C C C C C C C C C C C -0.279795 -0.286684 -0.238216 -0.007879 0.022375 0.154837 0.007344 0.109043 0.170206 0.031509 0.076792 0.247252 -0.125328 -0.119746 0.045138 0.193151 0.00000 1.19543139e+00 1.75816567e-01 6.72242241e-01 2.08273322e+02 -7.09035155e+00 1.72078275e+02 4.54458934e-01 2.52258241e+00 7.76392952e+01 -11.2303 0.0006 0.0008 0.0008 4.3227 7.1292 41.2249 80.3908 94.8647 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.1509 80.3802 94.8639 130.8338 143.7583 161.3205 200.8298 225.3439 251.7975 280.6131 309.1452 328.0432 372.3808 416.3413 471.5613 495.8045 522.3445 567.9380 571.7057 601.8141 640.9118 663.8059 685.0252 710.1291 764.7029 776.8514 829.2306 834.9274 876.9716 884.4525 908.2574 911.9314 934.7537 986.8887 1022.6035 1037.1106 1055.9304 1066.4857 1074.2621 1108.0950 1150.3983 1154.3603 1164.7354 1175.6247 1201.6250 1209.1341 1228.1522 1248.3665 1266.9835 1270.4578 1295.2978 1318.2425 1348.4385 1366.7730 1408.9344 1416.2419 1447.4984 1456.5228 1457.8859 1477.4520 1493.3577 1496.2279 1554.0632 1572.1232 1599.3939 1622.0252 2973.8157 3008.4172 3011.3746 3026.6629 3085.5943 3087.7441 3088.8949 3104.7179 3123.1968 3141.7863 3170.2944 3180.5561 3.2754 3.4924 2.1765 3.1807 1.8219 1.9406 5.7067 3.0203 3.3511 4.5473 5.3467 6.1444 5.5061 6.2146 5.5396 4.0431 6.4397 3.6431 6.2749 6.5021 2.5761 4.5350 4.0288 6.3241 4.8223 2.1960 2.4599 2.3379 2.5265 1.9664 1.7690 3.5720 2.5277 1.3348 3.0554 2.6062 7.0113 2.0301 1.6901 1.2373 1.5687 1.4381 1.3168 1.7095 1.4082 1.3589 2.4455 3.6075 2.6560 2.4851 1.6253 1.4699 5.5433 2.5890 2.1603 1.7827 1.1849 1.1264 1.7637 1.0926 1.0995 1.0637 6.3777 10.2296 7.5645 10.4113 1.0330 1.0663 1.0653 1.0641 1.0972 1.0993 1.0985 1.1041 1.1046 1.0878 1.0923 1.0985 0.0033 0.0133 0.0115 0.0321 0.0222 0.0298 0.1356 0.0904 0.1252 0.2110 0.3011 0.3896 0.4498 0.6347 0.7258 0.5856 1.0352 0.6924 1.2084 1.3875 0.6235 1.1774 1.1139 1.8790 1.6615 0.7808 0.9966 0.9602 1.1448 0.9063 0.8598 1.7502 1.3013 0.7659 1.8825 1.6516 4.6060 1.3605 1.1491 0.8951 1.2232 1.1291 1.0525 1.3920 1.1980 1.1705 2.1733 3.3124 2.5120 2.3633 1.6067 1.5050 5.9385 2.8496 2.5266 2.1066 1.4627 1.4079 2.2087 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