Gaussian 09 GINC-KIMIK2023 CBGUSER 000292332 EM64L-G09RevD.01 10-Apr-2018 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 264.2189999999998 0 1 AuxInfo=1/0/N:19,17,18,15,16,12,13,9,10,14,11,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:31SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s4;s1;s8;s8;s5;s9s11;s10s11;s6;s14;s14;s15;s16;s17s18;s9;s10;s12;s13;s4;s15;s16;s17;s18;s7;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20277.inp" -scrdir="/scratch/" chk=000292332.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 000292332 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 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 2 3 4 8 7 24 6 11 14 29 30 9 10 12 20 13 21 12 13 22 23 15 16 17 25 18 26 19 27 19 28 31 1.4449 1.4484 1.7571 1.7257 1.4428 1.0435 1.2477 1.443 1.4444 1.0348 1.0295 1.4005 1.3995 1.3938 1.0981 1.3949 1.0958 1.4072 1.4063 1.0894 1.0893 1.4086 1.4071 1.3959 1.092 1.3955 1.092 1.3994 1.0899 1.3996 1.0898 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 7 6 5 4 4 29 1 1 9 8 8 12 8 8 13 5 5 12 9 9 11 10 10 11 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 8 4 8 8 7 24 24 11 14 29 30 30 9 10 10 12 20 20 13 21 21 12 13 13 11 22 22 11 23 23 15 16 16 17 25 25 18 26 26 19 27 27 19 28 28 18 31 31 121.8055 108.0193 108.5382 105.5361 109.9396 100.9436 112.2929 113.5003 106.3524 119.128 118.446 108.9096 106.7661 105.091 119.7303 120.0561 120.2079 120.3699 119.9911 119.6357 120.3399 120.1998 119.4571 119.1338 119.3256 121.0829 118.9855 120.6238 120.3907 119.0052 120.5964 120.3983 114.1162 125.3402 120.5436 119.3116 119.9625 120.7259 119.4023 120.0977 120.5 120.2679 119.7639 119.9682 120.2225 119.8105 119.967 120.2521 119.8685 119.8794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 24 24 11 6 6 5 5 1 1 10 10 1 1 9 9 8 8 20 20 8 8 21 21 5 5 13 13 5 5 12 12 6 6 16 16 6 6 15 15 14 14 25 25 14 14 26 26 15 15 27 27 16 16 28 28 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 6 11 11 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 24 7 24 7 24 9 10 9 10 9 10 29 30 29 30 14 12 13 15 16 12 20 12 20 13 21 13 21 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10 23 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 31 18 31 17 31 17 31 -97.891 22.7781 33.8429 154.512 148.3165 -91.0145 -9.5121 169.623 -144.9902 34.1449 103.8881 -76.9768 -44.9449 -157.9385 -169.6553 77.3511 179.9583 94.9301 -92.7458 179.6339 -0.4069 179.8374 0.501 0.7037 -178.6328 -179.8362 -0.4916 -0.7052 178.6393 0.0503 -179.8379 179.3891 -0.4991 -0.0471 179.8453 -179.3965 0.4959 171.3712 -8.7402 -0.8138 179.0748 -171.3581 8.7493 0.8122 -179.0804 179.9639 -0.042 0.0025 179.9967 -179.9543 0.0515 0.0024 -179.9918 -0.0045 179.9926 -179.9986 -0.0015 -0.0054 -179.9982 179.9887 -0.0041 0.0015 179.9984 -179.9956 0.0013 0.0035 -179.9934 179.9963 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 161 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51794 LenC2= 8115 LenP2D= 25824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.55D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00309 0.00640 0.00677 0.00935 0.01118 0.01793 0.01853 0.01941 0.02004 0.02057 0.02068 0.02070 0.02077 0.02081 0.02096 0.02099 0.02104 0.02110 0.02121 0.02122 0.02125 0.02128 0.02162 0.02255 0.02751 0.07091 0.07528 0.08032 0.10501 0.12047 0.14283 0.15167 0.15909 0.15933 0.15992 0.16000 0.16002 0.16009 0.16016 0.16031 0.16061 0.16651 0.16928 0.21885 0.21986 0.22007 0.22307 0.23347 0.23655 0.23708 0.24846 0.25070 0.26322 0.26690 0.32400 0.33895 0.34032 0.34161 0.34591 0.34638 0.34815 0.34831 0.34878 0.34922 0.35061 0.38949 0.40267 0.41019 0.41496 0.41656 0.42158 0.42600 0.42917 0.43759 0.44613 0.44893 0.45151 0.45264 0.45917 0.46163 0.46498 0.46920 0.51970 0.56694 0.84009 0.89155 RFO step: Lambda=-7.45336712D-08. 1 2 3 0.00152910 0.00000102 0.00000000 0.00000102 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.11874 3.14995 4.47684 3.56506 2.54827 1.98094 2.47275 2.71184 2.70683 1.94727 1.93121 2.65612 2.66374 2.66475 2.06823 2.65683 2.06865 2.68357 2.69336 2.06816 2.06706 2.68381 2.69262 2.66529 2.06922 2.65784 2.06766 2.67359 2.06947 2.68253 2.07057 2.07056 2.10502 1.97109 1.86105 1.61717 1.83389 2.07721 1.72573 1.53178 1.89894 1.99363 2.00218 2.15496 2.00273 2.01866 2.05450 2.07365 2.15504 2.05524 2.09993 2.12760 2.06494 2.09230 2.12523 2.00564 2.17721 2.10030 2.10037 2.11679 2.06603 2.09038 2.12039 2.07240 2.00726 2.17992 2.09600 2.09559 2.06442 2.12317 2.08476 2.07352 2.12491 2.09208 2.09449 2.09661 2.10235 2.09193 2.08890 2.09559 2.09481 2.09278 -2.13880 -0.24191 0.04229 1.93918 1.94246 -2.44384 -0.46078 2.67817 -2.71414 0.42480 1.79252 -1.35172 1.03961 -1.59947 -0.54265 3.10145 3.14065 -3.13963 0.01171 3.14106 -0.00128 -3.13653 0.03508 0.00784 -3.10373 3.13695 -0.04461 -0.00746 3.09417 0.00289 -3.13704 3.11395 -0.02597 -0.00366 3.13162 -3.10449 0.03078 3.13719 -0.00602 -0.01368 3.12629 -3.13779 0.00994 0.01404 -3.12141 3.14036 -0.00177 -0.00053 3.14052 -3.14022 0.00132 0.00060 -3.14105 0.00011 3.14125 -3.14092 0.00022 -0.00026 3.14139 3.14139 -0.00015 0.00023 3.14142 -3.14091 0.00028 -0.00016 -3.14134 3.14139 0.00020 -0.00009 0.00014 -0.00004 -0.00007 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 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0.00006 -0.00002 0.00008 0.00004 -0.00002 -0.00006 -0.00021 -0.00023 -0.00011 -0.00013 0.00023 0.00011 0.00027 0.00015 0.00003 0.00012 0.00005 0.00014 0.00005 0.00016 -0.00030 -0.00019 -0.00022 -0.00030 0.00017 0.00009 -0.00001 0.00000 0.00006 0.00006 0.00005 0.00007 -0.00002 -0.00001 -0.00005 -0.00004 -0.00006 -0.00005 -0.00002 -0.00003 -0.00004 -0.00005 0.00001 0.00003 0.00000 0.00002 0.00003 0.00001 0.00004 0.00002 -0.00009 0.00009 -0.00038 -0.00013 0.00000 -0.00003 -0.00003 0.00007 0.00006 0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00010 0.00007 0.00009 -0.00001 -0.00002 0.00006 -0.00034 -0.00007 0.00006 0.00001 -0.00009 -0.00001 -0.00007 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 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0.00008 0.00030 -0.00006 -0.00074 -0.00009 -0.00003 0.00004 -0.00035 -0.00012 -0.00021 0.00006 0.00000 -0.00007 0.00003 0.00001 -0.00004 0.00003 -0.00006 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00104 -0.00124 -0.00123 -0.00143 -0.00101 -0.00121 -0.00014 -0.00006 -0.00037 -0.00028 -0.00064 -0.00056 -0.00267 -0.00114 -0.00184 -0.00031 0.00010 0.00183 0.00176 0.00035 0.00049 0.00005 0.00003 -0.00004 -0.00006 -0.00014 -0.00023 -0.00005 -0.00014 0.00005 0.00012 0.00006 0.00014 0.00015 0.00008 0.00024 0.00017 -0.00002 -0.00010 0.00004 -0.00003 -0.00007 -0.00001 -0.00014 -0.00008 0.00006 0.00009 -0.00008 -0.00005 -0.00010 -0.00009 0.00005 0.00007 0.00005 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00000 -0.00004 0.00000 3.11859 3.15039 4.47672 3.56442 2.54838 1.98096 2.47284 2.71181 2.70676 1.94739 1.93124 2.65616 2.66377 2.66472 2.06822 2.65682 2.06865 2.68358 2.69337 2.06816 2.06706 2.68383 2.69265 2.66528 2.06922 2.65782 2.06767 2.67360 2.06947 2.68254 2.07057 2.07056 2.10503 1.97036 1.86133 1.61725 1.83397 2.07751 1.72566 1.53104 1.89885 1.99360 2.00222 2.15461 2.00261 2.01845 2.05456 2.07365 2.15497 2.05527 2.09995 2.12756 2.06497 2.09224 2.12525 2.00566 2.17721 2.10027 2.10038 2.11680 2.06600 2.09039 2.12037 2.07241 2.00728 2.17995 2.09596 2.09561 2.06442 2.12316 2.08478 2.07352 2.12488 2.09209 2.09448 2.09662 2.10235 2.09192 2.08891 2.09557 2.09482 2.09279 -2.13984 -0.24315 0.04106 1.93775 1.94144 -2.44505 -0.46091 2.67811 -2.71451 0.42452 1.79188 -1.35228 1.03694 -1.60061 -0.54450 3.10114 3.14075 -3.13780 0.01347 3.14140 -0.00078 -3.13649 0.03511 0.00780 -3.10379 3.13680 -0.04484 -0.00751 3.09403 0.00293 -3.13692 3.11402 -0.02583 -0.00351 3.13170 -3.10426 0.03096 3.13716 -0.00612 -0.01364 3.12626 -3.13786 0.00993 0.01390 -3.12149 3.14042 -0.00168 -0.00061 3.14047 -3.14032 0.00123 0.00065 -3.14098 0.00016 3.14128 -3.14090 0.00021 -0.00025 3.14140 3.14138 -0.00016 0.00024 3.14138 -3.14088 0.00027 -0.00019 -3.14134 3.14135 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000017 0.006121 0.001529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.178540e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 2 3 4 8 7 24 6 11 14 29 30 9 10 12 20 13 21 12 13 22 23 15 16 17 25 18 26 19 27 19 28 31 1.6504 1.6669 2.369 1.8865 1.3485 1.0483 1.3085 1.435 1.4324 1.0305 1.022 1.4056 1.4096 1.4101 1.0945 1.4059 1.0947 1.4201 1.4253 1.0944 1.0938 1.4202 1.4249 1.4104 1.095 1.4065 1.0942 1.4148 1.0951 1.4195 1.0957 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 7 6 5 4 4 29 1 1 9 8 8 12 8 8 13 5 5 12 9 9 11 10 10 11 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 8 4 8 8 7 24 24 11 14 29 30 30 9 10 10 12 20 20 13 21 21 12 13 13 11 22 22 11 23 23 15 16 16 17 25 25 18 26 26 19 27 27 19 28 28 18 31 31 120.609 112.9349 106.6302 92.6567 105.0739 119.0153 98.8768 87.7646 108.8013 114.2263 114.7165 123.47 114.7479 115.6606 117.7141 118.8111 123.4745 117.7566 120.3174 121.9027 118.3123 119.8801 121.7665 114.9146 124.7448 120.3383 120.3422 121.283 118.3748 119.7699 121.4892 118.7399 115.0075 124.9005 120.092 120.0685 118.2826 121.6489 119.448 118.8039 121.7482 119.8675 120.0057 120.1268 120.4557 119.859 119.6853 120.0683 120.024 119.9077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 24 24 11 6 6 5 5 1 1 10 10 1 1 9 9 8 8 20 20 8 8 21 21 5 5 13 13 5 5 12 12 6 6 16 16 6 6 15 15 14 14 25 25 14 14 26 26 15 15 27 27 16 16 28 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 6 11 11 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 24 7 24 7 24 9 10 9 10 9 10 29 30 29 30 14 12 13 15 16 12 20 12 20 13 21 13 21 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10 23 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 31 18 31 17 31 17 -122.5445 -13.8606 2.423 111.1069 111.2946 -140.0216 -26.4005 153.4476 -155.5087 24.3394 102.7039 -77.448 59.5655 -91.6429 -31.0916 177.7 179.9458 -179.8875 0.6709 179.9692 -0.0733 -179.7101 2.0099 0.4494 -177.8306 179.7339 -2.556 -0.4273 177.2828 0.1654 -179.7392 178.4164 -1.4882 -0.2097 179.4285 -177.8743 1.7638 179.7476 -0.3451 -0.7841 179.1232 -179.7823 0.5695 0.8045 -178.8436 179.9295 -0.1016 -0.0302 179.9387 -179.9212 0.0757 0.0343 -179.9688 0.0064 179.9803 -179.9615 0.0124 -0.0147 179.9882 179.9884 -0.0086 0.0132 179.9899 -179.9607 0.016 -0.009 -179.9857 179.9881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.2189999999998 AuxInfo=1/0/N:19,17,18,15,16,12,13,9,10,14,11,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:31SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s4;s1;s8;s8;s5;s9s11;s10s11;s6;s14;s14;s15;s16;s17s18;s9;s10;s12;s13;s4;s15;s16;s17;s18;s7;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.444858 0.000000 1.448425 2.528140 0.000000 1.757142 2.597281 2.559074 0.000000 5.943283 6.550768 6.603087 6.463934 0.000000 6.733505 7.292842 7.263795 7.459579 1.247687 0.000000 2.663182 3.426912 2.807840 1.442776 7.761578 8.728629 0.000000 1.725697 2.578978 2.603998 2.686429 4.218705 5.025168 3.928093 0.000000 2.708576 2.891622 3.812842 3.611894 3.724372 4.507662 4.979522 1.400465 0.000000 2.712127 3.864847 3.020084 3.334714 3.726549 4.498890 4.383148 1.399455 2.427338 0.000000 4.509543 5.151821 5.186405 5.143776 1.443009 2.322015 6.440044 2.783853 2.413241 2.413739 0.000000 4.007889 4.280790 4.966972 4.767255 2.457553 3.226676 6.156272 2.424418 1.393816 2.809319 1.407171 0.000000 4.010993 4.996798 4.382985 4.559560 2.459255 3.212801 5.680961 2.424150 2.808754 1.394938 1.406345 2.449761 0.000000 8.136772 8.685970 8.681554 8.763033 2.315127 1.444389 10.038423 6.417440 5.852597 5.846779 3.655555 4.512240 4.503193 0.000000 9.046847 9.552223 9.480384 9.844765 3.537173 2.394388 11.093495 7.364239 6.802118 6.791767 4.713804 5.502411 5.488173 1.408620 0.000000 8.780465 9.352835 9.426834 9.161152 2.853079 2.533269 10.446440 7.060318 6.481144 6.481366 4.295660 5.130694 5.129572 1.407114 2.445148 0.000000 10.404500 10.906770 10.852615 11.136673 4.725550 3.690883 12.391754 8.707959 8.119211 8.110494 6.004601 6.785547 6.773716 2.420312 1.395883 2.807079 0.000000 10.175276 10.733704 10.806018 10.541584 4.241702 3.781905 11.820163 8.454263 7.854159 7.854193 5.684652 6.489961 6.488648 2.419828 2.808088 1.395533 2.427062 0.000000 10.912854 11.442465 11.454621 11.451451 5.007166 4.230742 12.723527 9.189307 8.580536 8.576385 6.410921 7.208428 7.202109 2.790897 2.424017 2.423380 1.399365 1.399617 0.000000 2.858111 2.473694 4.114038 3.784445 4.610651 5.341423 5.114843 2.168986 1.098083 3.421685 3.410749 2.159201 3.906729 6.636488 7.541719 7.246851 8.835692 8.587148 9.300218 0.000000 2.867559 4.226680 2.700826 3.303403 4.609482 5.323826 4.030300 2.168405 3.421118 1.095786 3.407662 3.905011 2.156385 6.622721 7.520527 7.242511 8.816741 8.582429 9.288594 4.326850 0.000000 4.871063 4.892703 5.913815 5.616443 2.685209 3.284428 7.033915 3.415088 2.162514 3.898674 2.172084 1.089396 3.435515 4.378560 5.317155 4.942389 6.520428 6.220875 6.908440 2.491809 4.994330 0.000000 4.875200 5.973739 5.030900 5.302196 2.688369 3.260752 6.286280 3.414461 3.897987 2.163134 2.171318 3.435582 1.089273 4.362567 5.291574 4.940825 6.499155 6.218958 6.897297 4.995932 2.488309 4.333624 0.000000 2.374572 2.691533 3.439996 1.043460 6.724786 7.777786 2.004528 3.177732 3.746632 4.021491 5.464892 4.895214 5.111190 9.036185 10.169419 9.345682 11.432301 10.711552 11.677808 3.693371 4.179762 5.596343 5.927693 0.000000 8.803096 9.273755 9.137976 9.770244 3.816869 2.571239 10.983173 7.186210 6.663317 6.648656 4.739042 5.461039 5.441757 2.170946 1.091962 3.432262 2.167590 3.900017 3.417869 7.378190 7.350292 5.327176 5.292639 10.152328 0.000000 8.314717 8.909552 9.042411 8.514362 2.616048 2.799938 9.797951 6.627102 6.073369 6.078273 3.976472 4.780401 4.785316 2.171038 3.433426 1.091963 3.899029 2.164888 3.415937 6.837733 6.840941 4.647095 4.656480 8.639763 4.331859 0.000000 11.166869 11.641972 11.548374 11.997274 5.667622 4.549763 13.234726 9.499735 8.917881 8.906838 6.869361 7.616159 7.601862 3.409778 2.155645 3.896946 1.089881 3.413640 2.160957 9.608210 9.585345 7.337490 7.311735 12.323458 2.494857 4.988901 0.000000 10.785159 11.352681 11.470541 11.000814 4.941079 4.680687 12.270845 9.083555 8.485758 8.489020 6.367456 7.143902 7.146499 3.409151 3.897885 2.155772 3.413528 1.089812 2.161115 9.199224 9.199846 6.859949 6.865214 11.113749 4.989824 2.491533 4.311710 0.000000 2.706478 3.689903 2.305285 2.029766 7.813384 8.692600 1.034751 3.968316 5.190313 4.213446 6.475585 6.334834 5.555899 10.025668 11.004971 10.522867 12.319670 11.894002 12.726084 5.446385 3.650142 7.288324 6.060488 2.860404 10.827679 9.945538 13.117484 12.399971 0.000000 3.517934 4.343279 3.674431 1.999610 8.024816 9.056689 1.029510 4.524927 5.565708 4.792251 6.793653 6.626506 5.986133 10.298021 11.417865 10.587266 12.670554 11.932969 12.906321 5.778865 4.375890 7.508169 6.486838 2.382690 11.389583 9.869303 13.553644 12.307068 1.638689 0.000000 11.998964 12.523193 12.539848 12.513639 6.082826 5.320300 13.783651 10.274702 9.655745 9.652009 7.494217 8.278521 8.272815 3.880935 3.409749 3.409301 2.160022 2.160365 1.090037 10.358767 10.347726 7.944123 7.934125 12.726834 4.316753 4.314523 2.486632 2.487010 13.790565 13.944239 0.000000 1.4540869 0.1038995 0.1027943 -14.03510 -14.01501 -9.96540 -9.95578 -9.94603 -9.93896 -9.93761 -9.93180 -9.93126 -9.93067 -9.92923 -9.92885 -9.92849 -9.92697 -7.93416 -5.95420 -5.95108 -5.94929 -1.09812 -0.99271 -0.97644 -0.90488 -0.82796 -0.81111 -0.76915 -0.73737 -0.71214 -0.71107 -0.70432 -0.66360 -0.61118 -0.58609 -0.57508 -0.56545 -0.54020 -0.52961 -0.50353 -0.46675 -0.46397 -0.45829 -0.45511 -0.43418 -0.42213 -0.41491 -0.41263 -0.40645 -0.40297 -0.39771 -0.39598 -0.38917 -0.36902 -0.35190 -0.34579 -0.33892 -0.32930 -0.32520 -0.32357 -0.28702 -0.27538 -0.26553 -0.26450 -0.25650 -0.25439 -0.25400 -0.25011 -0.18872 -0.15995 -0.12368 -0.07740 -0.06174 -0.05849 -0.02980 -0.00571 0.02794 0.04348 0.06790 0.07239 0.07903 0.08611 0.08992 0.09707 0.10973 0.11630 0.12286 0.12965 0.13216 0.13698 0.13938 0.14264 0.14747 0.15526 0.16591 0.17785 0.19888 0.20147 0.20302 0.22340 0.24766 0.25345 0.25499 0.25796 0.26799 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12.799022 9.152980 8.716843 8.441403 6.391404 7.356686 7.036565 2.826556 2.445076 2.452999 1.414805 1.419536 0.000000 2.927025 2.634948 4.400724 4.560772 4.601073 5.729439 5.554323 2.174049 1.094459 3.460959 3.458866 2.194883 3.946129 6.910046 8.126061 7.150497 9.357488 8.521739 9.533578 0.000000 2.949869 4.403608 2.606132 4.137959 4.714231 4.895124 4.096944 2.173188 3.457260 1.094683 3.454520 3.934274 2.189860 6.313531 6.885531 7.342680 8.295815 8.671941 9.096265 4.342495 0.000000 5.016865 5.097576 6.185221 6.568255 2.567164 3.866668 7.477641 3.417798 2.188366 3.934576 2.166012 1.094424 3.447498 4.751208 6.103190 4.722229 7.180953 6.049620 7.159607 2.556940 5.028281 0.000000 5.033744 6.200088 5.074562 6.283881 2.777840 2.487443 6.472807 3.424239 3.945787 2.186259 2.174198 3.448689 1.093843 3.846172 4.331818 5.016984 5.742066 6.266990 6.575603 5.039567 2.553760 4.331754 0.000000 2.552936 3.023966 3.303317 1.048268 8.115280 8.838646 1.956641 4.121377 4.805098 4.976189 6.733781 6.114371 6.248580 10.212189 11.103845 10.848501 12.468479 12.237305 12.990010 4.594000 4.897176 6.851279 7.058471 0.000000 8.837103 9.863723 8.906000 9.990366 3.866935 2.566371 10.203926 7.093211 7.169628 6.010642 4.738773 6.094189 4.691179 2.165567 1.094983 3.445006 2.192934 3.922976 3.448909 8.197038 6.365754 6.431808 3.854057 10.798145 0.000000 8.418334 8.819506 9.206907 9.828991 2.501934 2.780006 10.550428 6.561600 5.775257 6.289394 3.869423 4.365267 5.030461 2.174807 3.447193 1.094161 3.935201 2.189711 3.455358 6.411673 7.215084 3.894667 5.116442 10.339642 4.331549 0.000000 11.256139 12.181319 11.405971 12.414070 5.716926 4.581247 12.690388 9.453291 9.337716 8.466976 6.885947 8.110866 7.102717 3.445028 2.175634 3.936438 1.095119 3.448621 2.180888 10.293274 8.884097 8.196177 6.350128 13.206060 2.532669 5.030312 0.000000 10.922093 11.341737 11.636783 12.277393 4.884656 4.695636 12.965373 9.052141 8.302902 8.660646 6.308271 6.892842 7.324510 3.440401 3.924095 2.170991 3.445393 1.095701 2.180873 8.923253 9.506831 6.384094 7.182631 12.825645 5.018677 2.527791 4.350295 0.000000 3.064041 4.036579 2.468158 2.100697 8.676353 9.133586 1.030451 4.654597 5.797177 4.991409 7.266567 7.019325 6.372233 10.559367 11.227395 11.435038 12.632924 12.811971 13.367328 5.907575 4.426927 7.955020 6.930574 2.312150 10.719145 11.105610 13.232178 13.542077 0.000000 3.324492 4.738141 2.878707 2.004150 7.891100 8.204749 1.021952 4.329286 5.543715 4.326879 6.565832 6.554111 5.567685 9.594978 10.161181 10.545864 11.546605 11.880099 12.341326 5.892667 3.694698 7.538386 5.985096 2.855904 9.606083 10.316056 12.092522 12.659876 1.737314 0.000000 12.125071 12.795693 12.565226 13.389238 6.083106 5.350567 13.883412 10.244207 9.783356 9.536204 7.477979 8.411983 8.131071 3.922247 3.438171 3.442494 2.180262 2.183270 1.095695 10.577639 10.181963 8.164197 7.653287 14.071736 4.359155 4.360637 2.512708 2.508484 14.458024 13.415372 0.000000 1.1896334 0.1014677 0.0968789 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= 207 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51794 LenC2= 8009 LenP2D= 25302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.17D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1229.94840707179 -1230.03081237520 -0.082405303413 -1228.00667544625 2.024136928954 -1230.27965297211 -2.272977525865 -1230.31854101315 -0.038888041032 -1228.78172120575 1.536819807392 -1230.38935796225 -1.607636756496 -1230.49552448817 -0.106166525918 -1230.49758869397 -0.002064205799 -1230.49907539916 -0.001486705194 -1230.49925770279 -0.000182303635 -1230.49927516395 -0.000017461159 -1230.49928331218 -0.000008148224 -1230.49929229660 -0.000008984425 -1230.49929538170 -0.000003085099 -1230.49930233280 -0.000006951101 -1230.49930211439 0.000000218411 -1230.49930262691 -0.000000512515 -1230.49930271018 -0.000000083277 -1230.49930276208 -0.000000051899 -1230.49930276391 -0.000000001827 -1230.49930276404 -0.000000000134 -1230.49930276412 -0.000000000075 -1230.49930276412 0.000000000000 -1230.49930276 24 1.227453489195e+03 -5.741255626797e+03 1.856073558401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75255717e+00 1.12202211e+00 -1.10389421e+00 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 16 8 8 7 7 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 -0.054858307 0.053697972 -0.092326527 0.043802907 -0.186313931 -0.021384364 0.061683785 0.096791332 0.144935057 -0.007004698 0.018652188 -0.043637573 0.032754321 0.012120561 -0.041087172 -0.030729262 -0.013827962 0.045710147 0.027719557 0.018587268 0.005653038 -0.056403658 0.005805608 -0.005840082 0.008686718 -0.015136847 -0.004594685 0.006677445 0.012475477 0.006240309 -0.017688964 0.000226809 -0.003454772 -0.004504841 -0.000267665 -0.000556031 -0.001214924 0.002778534 0.001275939 0.011346877 -0.001505828 0.002208602 0.004414183 -0.002236929 0.005576634 0.006997541 0.002646374 -0.008866205 -0.007678358 -0.002682786 0.008981924 -0.000623128 0.003571790 -0.009961890 -0.012110808 0.000791389 0.000052644 0.000636255 0.001842181 0.001364553 0.000759377 -0.000912582 0.000192248 -0.002030118 -0.001581513 -0.001433528 -0.001796765 0.002473316 0.000087382 -0.005493685 -0.003955854 0.012253336 0.003325330 -0.000306976 0.000271839 0.003144342 -0.000061801 -0.000407055 -0.002323241 -0.000754443 0.002549072 -0.001465713 0.001273640 -0.003285708 -0.000702280 -0.006344023 0.005389554 -0.001541930 0.001748524 -0.005475338 -0.003777957 0.000406178 -0.000431345 0.186313931 0.032882602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1230.62091125396 -1230.62094819239 -0.000036938431 -1230.62092510151 0.000023090885 -1230.62094879779 -0.000023696282 -1230.62095013189 -0.000001334097 -1230.62095026523 -0.000000133346 -1230.62095031364 -0.000000048403 -1230.62095032120 -0.000000007561 -1230.62095032182 -0.000000000619 -1230.62095032194 -0.000000000122 -1230.62095032195 -0.000000000010 -1230.62095032 11 1.225621836394e+03 -5.629978816663e+03 1.802757499362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74113 1.22723 0.97915 1.00467 1.15412 0.63618 1.79591 1.79769 1.79666 0.21040 0.20927 0.20927 0.67372 0.70419 0.69416 0.54585 0.42511 0.38791 1.13288 0.85894 0.97890 1.01749 1.21683 0.89411 1.13850 0.50901 0.33422 0.48314 1.13286 0.85898 0.97502 1.01659 1.21328 1.15988 0.87861 0.51987 0.50093 0.33260 1.16024 0.82997 0.92330 0.88715 0.97334 0.91469 0.87794 0.28483 0.23794 0.17549 1.15996 0.82996 0.90247 0.85801 0.95809 0.91471 0.96502 0.11705 0.20449 0.20396 1.15996 0.82996 0.90332 0.85527 0.96750 0.90864 0.96055 0.11727 0.20601 0.20644 1.15927 0.83127 0.85312 0.69920 1.06368 1.03115 0.97712 0.35792 0.29477 0.18338 1.17449 0.81389 0.75217 0.63971 0.79341 0.87231 0.89114 -0.03691 0.12876 0.11360 1.17438 0.81407 0.75530 0.53886 0.92285 0.83639 0.85622 -0.00012 0.16718 0.14146 1.17439 0.81404 0.75416 0.54535 0.92376 0.82645 0.86351 -0.01176 0.16436 0.14838 1.17443 0.81402 0.77439 0.34822 0.84682 0.85119 0.87212 0.01218 0.08244 0.04203 1.17442 0.81403 0.75830 0.55498 0.92195 0.82554 0.85442 0.04802 0.18933 0.18558 1.17438 0.81407 0.75596 0.54306 0.92051 0.82923 0.86046 0.01253 0.19059 0.17210 1.17442 0.81405 0.77267 0.34524 0.84070 0.85833 0.87676 0.01332 0.08284 0.04371 1.17442 0.81405 0.75896 0.54826 0.92980 0.82028 0.84990 0.05870 0.19388 0.18793 1.17439 0.81409 0.75685 0.53838 0.92665 0.82870 0.85302 0.02547 0.19445 0.17960 1.17441 0.81418 0.75685 0.51915 0.91759 0.83304 0.85585 0.00379 0.17983 0.14765 1.17442 0.81414 0.75669 0.52845 0.92008 0.82820 0.85487 0.00273 0.16599 0.15344 1.17445 0.81415 0.76000 0.53509 0.94383 0.81175 0.83546 0.14970 0.12194 0.08543 0.50646 0.20560 0.50751 0.21512 0.51033 0.22852 0.50803 0.20913 0.49766 0.20621 0.51177 0.23536 0.50953 0.21366 0.51512 0.25053 0.51489 0.25311 0.48119 0.16902 0.49171 0.15153 0.51508 0.25117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O N N 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 0.807377 -0.564022 -0.588627 -0.264885 -0.113725 -0.114916 -0.450893 -0.142558 -0.206578 -0.202667 0.182166 -0.326552 -0.272896 0.177955 -0.336188 -0.291603 -0.202333 -0.199015 -0.231801 0.287946 0.277367 0.261152 0.282844 0.296125 0.252874 0.276808 0.234352 0.232002 0.349787 0.356760 0.233744 0.00000 -7.82338263e-01 1.62335266e+00 -9.32478903e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9885 4.1262 -0.2370 4.5864 -84.9719 -121.3285 -117.8197 21.9899 -0.6292 10.4788 23.0681 -13.2884 -9.7797 21.9899 -0.6292 10.4788 -120.1604 102.9827 57.8787 -68.2118 165.2307 19.4653 -60.3683 21.8128 33.4684 -3.9728 -9670.8747 -838.0590 -611.5248 904.8340 248.3271 417.3071 -153.6352 200.8429 -132.9966 -2389.7408 -2221.3213 -218.0778 163.9042 142.7860 82.2181 0 -1230.6209503 8.967E-9 3.149E-5 17.1505843,-9.8796335,-7.2709509,16.3489823,-0.4678066,7.7907069 C01 [X(C12H12N4O2S1)] -0.7823383 1.6233527 -0.0932479 @ -0.000061329 -0.000108351 -0.000179004 -0.000019378 0.000081531 0.000042942 0.000040827 0.000039578 0.000135414 -0.000018426 -0.000016712 -0.000008161 0.000010083 -0.000017192 -0.000002885 -0.000010999 0.000008932 0.000006751 -0.000004752 0.000022119 -0.000028603 0.000090839 0.000011582 0.000007653 -0.000017080 -0.000012072 0.000000898 -0.000003515 0.000008799 -0.000002199 0.000011548 -0.000014795 0.000003481 0.000005841 0.000008601 -0.000004323 -0.000006134 0.000002430 -0.000003225 -0.000002122 0.000020959 0.000002149 -0.000005936 -0.000002338 -0.000008127 -0.000005320 -0.000006048 0.000002968 0.000002820 0.000004763 -0.000002464 0.000001745 -0.000001958 0.000000966 -0.000003836 0.000000429 -0.000004076 0.000001365 -0.000003304 0.000006532 0.000000999 -0.000001837 0.000000334 -0.000001427 -0.000006988 0.000006793 0.000001148 0.000005095 -0.000003903 -0.000010850 -0.000010949 0.000010775 0.000001290 0.000006517 -0.000002364 -0.000000482 -0.000003833 0.000001459 0.000000799 0.000007286 -0.000004495 0.000001265 -0.000006483 0.000001432 -0.000001225 -0.000015653 0.000018283 0.000002755 -0.000000699 0.000006229 -0.000000510 0.000000593 -0.000001230 264.2189999999998 AuxInfo=1/0/N:19,17,18,15,16,12,13,9,10,14,11,8,6,5,2,3,1;4,7/E:(2,3)(4,5)(6,7)(8,9)(15,16);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1,17.3;1.2/rA:31S3O1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s8;s8;s5;s9s11;s10s11;s6;s14;s14;s15;s16;s17s18;s9;s10;s12;s13;s4;s15;s16;s17;s18;s7;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000292332 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H12N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.2189999999998 0 1 AuxInfo=1/0/N:19,17,18,15,16,12,13,9,10,14,11,8,6,5,2,3,1;4,7/E:(2,3)(4,5)(6,7)(8,9)(15,16);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1,17.3;1.2/rA:31S3O1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s8;s8;s5;s9s11;s10s11;s6;s14;s14;s15;s16;s17s18;s9;s10;s12;s13;s4;s15;s16;s17;s18;s7;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21513.inp" -scrdir="/scratch/" chk=000292332-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 000292332 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 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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| 0.000132 0.000034 0.106333 0.030965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.801364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1370.9784851327 222 516 222 72 72 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.2189999999998 AuxInfo=1/0/N:19,17,18,15,16,12,13,9,10,14,11,8,6,5,2,3,1;4,7/E:(2,3)(4,5)(6,7)(8,9)(15,16);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1,17.3;1.2/rA:31S3O1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s8;s8;s5;s9s11;s10s11;s6;s14;s14;s15;s16;s17s18;s9;s10;s12;s13;s4;s15;s16;s17;s18;s7;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.650367 0.000000 1.666885 2.881609 0.000000 2.369040 3.373903 2.959212 0.000000 6.099130 6.728737 6.764685 7.540317 0.000000 6.816093 7.640911 7.229652 8.156292 1.308520 0.000000 2.901155 4.078475 2.675906 1.348489 8.151436 8.606667 0.000000 1.886549 2.839878 2.823686 3.675191 4.213515 4.956585 4.276529 0.000000 2.828605 3.098294 4.077619 4.537070 3.719357 4.756981 5.388563 1.405556 0.000000 2.847656 4.092788 3.080544 4.301873 3.795864 4.187398 4.586385 1.409592 2.479542 0.000000 4.668652 5.375405 5.357551 6.171865 1.435046 2.304920 6.771163 2.782151 2.455252 2.449067 0.000000 4.141985 4.482456 5.197700 5.740745 2.406863 3.572455 6.549225 2.410424 1.410123 2.840689 1.420085 0.000000 4.155735 5.216654 4.462414 5.557500 2.534185 2.784401 5.909416 2.417322 2.852415 1.405937 1.425268 2.468338 0.000000 8.216943 8.969727 8.657097 9.535484 2.308979 1.432394 10.013853 6.343723 6.010737 5.619434 3.611477 4.715703 4.216787 0.000000 9.123652 10.017487 9.364586 10.349518 3.575618 2.405973 10.689481 7.299834 7.162887 6.373383 4.710403 5.951179 4.985724 1.420213 0.000000 8.891153 9.442824 9.524553 10.257106 2.794841 2.533283 10.875155 7.006834 6.401512 6.520430 4.229769 5.008122 5.166308 1.424874 2.465060 0.000000 10.502065 11.347275 10.769598 11.719449 4.758093 3.716178 12.082257 8.661327 8.437952 7.773684 6.005940 7.164564 6.379809 2.452244 1.410413 2.841323 0.000000 10.296032 10.839945 10.903107 11.632981 4.197686 3.791724 12.241029 8.411012 7.798651 7.888362 5.631640 6.399573 6.515122 2.445182 2.828424 1.406467 2.455457 0.000000 11.032528 11.721034 11.472364 12.308398 5.006482 4.255176 12.799023 9.152980 8.716843 8.441404 6.391404 7.356686 7.036566 2.826557 2.445076 2.452999 1.414805 1.419536 0.000000 2.927025 2.634948 4.400724 4.560772 4.601074 5.729439 5.554323 2.174048 1.094459 3.460959 3.458866 2.194883 3.946129 6.910047 8.126061 7.150498 9.357488 8.521740 9.533578 0.000000 2.949869 4.403608 2.606132 4.137959 4.714231 4.895124 4.096943 2.173187 3.457260 1.094683 3.454521 3.934274 2.189860 6.313532 6.885532 7.342680 8.295815 8.671941 9.096265 4.342494 0.000000 5.016864 5.097576 6.185221 6.568254 2.567165 3.866668 7.477640 3.417797 2.188366 3.934576 2.166011 1.094423 3.447498 4.751208 6.103190 4.722230 7.180953 6.049620 7.159608 2.556940 5.028281 0.000000 5.033744 6.200088 5.074562 6.283881 2.777841 2.487444 6.472807 3.424239 3.945786 2.186260 2.174199 3.448689 1.093843 3.846172 4.331818 5.016984 5.742066 6.266990 6.575604 5.039567 2.553760 4.331754 0.000000 2.552936 3.023966 3.303318 1.048268 8.115280 8.838646 1.956642 4.121376 4.805098 4.976188 6.733781 6.114371 6.248580 10.212189 11.103845 10.848501 12.468479 12.237305 12.990010 4.593999 4.897175 6.851278 7.058471 0.000000 8.837103 9.863724 8.906000 9.990366 3.866935 2.566371 10.203926 7.093211 7.169628 6.010642 4.738773 6.094189 4.691179 2.165567 1.094983 3.445005 2.192935 3.922976 3.448909 8.197038 6.365754 6.431808 3.854057 10.798144 0.000000 8.418334 8.819506 9.206907 9.828992 2.501934 2.780006 10.550428 6.561600 5.775257 6.289394 3.869423 4.365267 5.030461 2.174807 3.447193 1.094161 3.935200 2.189711 3.455358 6.411674 7.215085 3.894667 5.116442 10.339642 4.331548 0.000000 11.256139 12.181320 11.405971 12.414070 5.716926 4.581247 12.690389 9.453291 9.337716 8.466976 6.885947 8.110866 7.102717 3.445028 2.175634 3.936437 1.095118 3.448621 2.180888 10.293274 8.884097 8.196177 6.350128 13.206060 2.532670 5.030311 0.000000 10.922092 11.341737 11.636783 12.277393 4.884656 4.695635 12.965373 9.052141 8.302901 8.660646 6.308271 6.892842 7.324510 3.440401 3.924094 2.170991 3.445392 1.095700 2.180873 8.923253 9.506831 6.384094 7.182631 12.825645 5.018676 2.527791 4.350294 0.000000 3.064041 4.036580 2.468158 2.100698 8.676353 9.133587 1.030452 4.654598 5.797177 4.991409 7.266568 7.019325 6.372233 10.559368 11.227395 11.435038 12.632925 12.811972 13.367329 5.907575 4.426926 7.955020 6.930574 2.312151 10.719145 11.105610 13.232178 13.542077 0.000000 3.324492 4.738142 2.878707 2.004151 7.891100 8.204749 1.021952 4.329286 5.543715 4.326878 6.565832 6.554111 5.567684 9.594978 10.161181 10.545864 11.546604 11.880099 12.341326 5.892667 3.694698 7.538385 5.985095 2.855905 9.606082 10.316057 12.092522 12.659876 1.737315 0.000000 12.125071 12.795693 12.565225 13.389237 6.083106 5.350566 13.883412 10.244207 9.783356 9.536204 7.477979 8.411982 8.131071 3.922246 3.438171 3.442493 2.180262 2.183269 1.095695 10.577639 10.181963 8.164197 7.653287 14.071736 4.359155 4.360636 2.512708 2.508483 14.458024 13.415372 0.000000 C12H12N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.2189999999998 AuxInfo=1/0/N:19,17,18,15,16,12,13,9,10,14,11,8,6,5,2,3,1;4,7/E:(2,3)(4,5)(6,7)(8,9)(15,16);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1,17.3;1.2/rA:31S3O1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s8;s8;s5;s9s11;s10s11;s6;s14;s14;s15;s16;s17s18;s9;s10;s12;s13;s4;s15;s16;s17;s18;s7;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1896333 0.1014677 0.0968789 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51794 LenC2= 8009 LenP2D= 25302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.17D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1230.08053600890 -1228.78227793140 1.298258077505 -1228.50231996019 0.279957971208 -1228.56616837646 -0.063848416273 -1230.46192818364 -1.895759807177 -1230.06567912685 0.396249056786 -1230.46593724424 -0.400258117390 -1230.59599012921 -0.130052884973 -1230.59400136300 0.001988766216 -1230.61816894388 -0.024167580878 -1230.62046917158 -0.002300227701 -1230.62080618599 -0.000337014417 -1230.62088321629 -0.000077030295 -1230.62088869291 -0.000005476621 -1230.62093964256 -0.000050949654 -1230.62093904285 0.000000599713 -1230.62093954263 -0.000000499775 -1230.62093970404 -0.000000161415 -1230.62093992947 -0.000000225427 -1230.62093994013 -0.000000010665 -1230.62093994170 -0.000000001571 -1230.62093994211 -0.000000000405 -1230.62093994223 -0.000000000120 -1230.62093994223 -0.000000000001 -1230.62093994225 -0.000000000021 -1230.62093994 25 1.225621851000e+03 -5.629978499757e+03 1.802757223682e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921999. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 1.88D+03 2.86D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 6.15D+02 4.70D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 2.56D+00 2.20D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 2.63D-03 5.05D-03. 83 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 4.15D-07 6.01D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 4.06D-11 5.04D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 4.38D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 478.952 -3.914 196.104 12.679 5.565 104.601 863.238 -15.038 571.216 72.976 -27.448 293.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1824S 2018-04-10T04:46:18.000+02:00 -88.24082 -18.75674 -18.75067 -14.09074 -14.07866 -14.05026 -14.04903 -9.95909 -9.95481 -9.94780 -9.93530 -9.93411 -9.93022 -9.92807 -9.92577 -9.92304 -9.92289 -9.92256 -9.91989 -7.83503 -5.85585 -5.85397 -5.84903 -0.96198 -0.95259 -0.93153 -0.85432 -0.81238 -0.79276 -0.74467 -0.71592 -0.70357 -0.69629 -0.69025 -0.64522 -0.60048 -0.57764 -0.56353 -0.54770 -0.54516 -0.52263 -0.48943 -0.48263 -0.46140 -0.44659 -0.43741 -0.41860 -0.41272 -0.41042 -0.40055 -0.39761 -0.39187 -0.38940 -0.37536 -0.36713 -0.35446 -0.34082 -0.33183 -0.33092 -0.31907 -0.31414 -0.31197 -0.27752 -0.26565 -0.25223 -0.24280 -0.23825 -0.23208 -0.22628 -0.22162 -0.20162 -0.19029 -0.13411 -0.12560 -0.06202 -0.05848 -0.05137 -0.02865 -0.00851 0.00111 0.01257 0.03465 0.05732 0.08539 0.09052 0.09564 0.09709 0.10188 0.12039 0.12719 0.13871 0.14183 0.14726 0.15305 0.15692 0.16117 0.17687 0.18270 0.19476 0.20530 0.21766 0.22314 0.24865 0.25911 0.26187 0.26556 0.26990 0.28116 0.30328 0.31496 0.31705 0.31866 0.32182 0.32877 0.33403 0.33922 0.34215 0.34840 0.36041 0.36484 0.36768 0.37692 0.38226 0.38476 0.38871 0.39094 0.39445 0.40085 0.40099 0.40746 0.41101 0.42002 0.42429 0.42872 0.43332 0.44998 0.45349 0.45923 0.46626 0.48018 0.48677 0.49632 0.50873 0.54521 0.55758 0.56544 0.57290 0.59245 0.59672 0.60202 0.60716 0.61237 0.61987 0.62280 0.63332 0.64161 0.65060 0.66434 0.67451 0.68387 0.69327 0.70908 0.75273 0.75969 0.77550 0.82169 0.83641 0.84377 0.85871 0.87361 0.89504 0.90634 0.91168 0.92209 0.93691 0.94313 0.95567 0.97165 0.97930 0.99394 1.02110 1.02739 1.03396 1.05393 1.11655 1.13101 1.15425 1.17344 1.21886 1.24212 1.26373 1.28621 1.31889 1.38383 1.43977 1.46857 1.47542 1.53367 1.58448 5.07400 5.12058 5.17716 7.33620 22.25433 22.26551 22.51667 22.53034 22.54056 22.55371 22.61066 22.61863 22.65544 22.68850 22.75279 22.75497 31.26326 31.41299 31.46943 31.58312 41.40428 41.44912 191.57291 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O N N 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 0.807436 -0.564032 -0.588666 -0.264882 -0.113673 -0.114867 -0.450887 -0.142568 -0.206517 -0.202673 0.182068 -0.326597 -0.272832 0.177908 -0.336243 -0.291594 -0.202323 -0.199009 -0.231792 0.287938 0.277331 0.261161 0.282865 0.296120 0.252879 0.276833 0.234349 0.231993 0.349773 0.356751 0.233750 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N N N C C C C C C C C C C C C 0.807436 -0.564032 -0.588666 0.031238 -0.113673 -0.114867 0.255637 -0.142568 0.081420 0.074658 0.182068 -0.065435 0.010033 0.177908 -0.083365 -0.014760 0.032025 0.032984 0.001958 0.00000 -8.41391613e-01 -1.20834394e+00 1.04314212e+00 4.78951950e+02 -3.91416431e+00 1.96104212e+02 1.26791247e+01 5.56513047e+00 1.04601164e+02 -4.2096 0.0006 0.0019 0.0021 2.5738 8.1623 20.9026 21.6062 37.1117 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7960 21.0231 37.0673 43.2439 47.1030 68.1242 92.5006 98.7069 140.8690 149.3497 172.1052 216.1770 241.8062 268.2010 288.7862 325.5157 333.2493 342.5273 400.3846 406.3518 411.8289 419.6382 458.3116 499.6874 516.4609 553.0081 564.3306 607.6309 617.4274 670.5070 678.9178 690.8135 734.2090 751.1183 784.7374 808.4527 847.0492 854.4345 862.6301 876.7958 896.0796 937.0677 946.5867 982.1334 986.1433 989.6023 989.9180 995.8583 1004.6503 1014.3225 1039.3631 1076.2763 1098.4256 1133.7179 1135.6307 1154.4945 1171.6027 1179.2209 1227.4507 1235.6847 1279.1763 1306.1684 1357.8825 1386.4634 1393.0222 1401.6575 1437.1312 1444.2341 1451.9349 1465.8338 1573.6463 1581.7045 1589.4507 1602.0373 1686.8204 3131.0404 3142.2417 3152.2299 3153.8159 3154.8872 3167.4017 3171.6667 3173.8870 3174.1351 3263.3099 3401.3681 3594.2826 4.3925 5.8856 6.3431 3.9530 4.1681 3.4032 5.7024 5.4706 8.6703 9.4545 7.9728 4.9688 6.0447 6.2809 7.1170 7.1696 3.6745 4.7819 5.5135 2.9535 2.9673 2.7159 3.4774 3.4406 6.4914 3.2805 6.5208 6.5874 7.1413 1.9499 2.8976 1.8982 3.3061 13.6828 1.7532 6.0482 1.2569 1.2471 1.5964 10.5143 6.9572 1.0940 1.4342 1.3796 6.2017 4.1861 1.3960 1.3735 1.3292 2.0856 2.5096 1.4995 1.2975 1.3772 1.6810 1.2500 1.0609 1.4938 3.3417 4.1392 1.2808 1.3954 7.1762 6.9947 10.0533 3.9508 1.3549 2.3833 2.2455 2.2701 6.9315 6.1507 7.1298 6.2549 1.0845 1.0853 1.0888 1.0885 1.0884 1.0930 1.0960 1.0963 1.0993 1.0976 1.0766 1.0499 1.0959 0.0011 0.0015 0.0051 0.0044 0.0054 0.0093 0.0287 0.0314 0.1014 0.1242 0.1391 0.1368 0.2082 0.2662 0.3497 0.4476 0.2404 0.3306 0.5208 0.2873 0.2965 0.2818 0.4304 0.5061 1.0202 0.5911 1.2235 1.4330 1.6040 0.5165 0.7869 0.5337 1.0500 4.5482 0.6361 2.3291 0.5313 0.5364 0.6999 4.7624 3.2914 0.5660 0.7571 0.7841 3.5534 2.4153 0.8060 0.8026 0.7904 1.2643 1.5973 1.0234 0.9224 1.0429 1.2773 0.9816 0.8580 1.2238 2.9663 3.7238 1.2348 1.4026 7.7960 7.9221 11.4941 4.5732 1.6487 2.9288 2.7891 2.8739 10.1133 9.0662 10.6126 9.4583 1.8182 6.2689 6.3343 6.3726 6.3782 6.4098 6.4783 6.4977 6.5245 6.5153 6.7548 7.1568 8.3415 1.5483 0.7245 0.7373 4.2155 5.2986 8.5270 20.2043 17.2925 4.7683 3.3887 2.7147 43.0443 41.1322 3.9517 10.3415 0.9961 32.9410 0.1964 12.7867 0.5522 14.0694 35.7718 3.6734 3.0182 23.1156 39.6246 29.4426 0.0252 1.6256 508.0447 303.8705 55.1339 19.6755 40.7229 41.6826 0.3267 3.1219 0.3270 64.4702 68.1963 2.0727 39.6574 7.7925 2.2135 3.2650 12.3961 0.4872 2.3080 0.7156 8.8585 16.9362 9.3469 11.3809 37.2798 13.7892 22.9855 0.5077 3.4983 34.4064 228.5387 0.6109 2.1827 13.7530 6.5031 0.7799 24.0730 29.4284 9.0991 8.3650 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