Gaussian 09 GINC-KIMIK2065 CBGUSER 000254317 EM64L-G09RevD.01 14-Feb-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 290.23639999999983 0 1 AuxInfo=1/0/N:14,15,20,18,21,19,16,17,9,10,11,13,12,8,6,7,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SO1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s2s5s9;s3s4s5;s1s6s7;s4;s5;s1;s16;s17;s8s17;s18;s8s20;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23570.inp" -scrdir="/scratch/" chk=000254317.chk nprocshared=4 mem=3GB #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 000254317 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 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 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 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 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 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 13 16 11 12 10 12 14 11 12 15 9 13 22 10 13 19 21 10 11 23 24 25 26 27 28 17 29 30 18 19 20 31 32 21 33 34 1.738 1.8267 1.2135 1.2156 1.3898 1.4339 1.4828 1.4407 1.4261 1.4898 1.4082 1.3832 1.0072 1.394 1.3739 1.3554 1.3586 1.4231 1.4439 1.1044 1.1076 1.1045 1.1067 1.1038 1.1038 1.4858 1.1108 1.1104 1.4042 1.4129 1.3961 1.0909 1.0975 1.405 1.088 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 13 10 10 12 11 11 12 9 9 13 10 19 6 6 10 4 4 7 2 2 5 3 3 4 1 1 6 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 17 17 29 16 16 18 17 17 20 8 8 17 18 18 21 8 8 20 1 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 12 14 14 12 15 15 13 22 22 13 21 10 11 11 7 9 9 5 9 9 4 5 5 6 7 7 23 24 25 24 25 25 26 27 28 27 28 28 17 29 30 29 30 30 18 19 19 20 31 31 17 32 32 21 33 33 20 34 34 102.3697 119.7818 120.4512 119.7669 126.3978 118.229 115.3731 106.1794 124.3299 129.4907 104.425 118.2482 106.0517 129.795 124.1533 128.9827 120.6309 110.3864 120.4079 127.9034 111.6887 120.31 122.3425 117.3475 122.2706 124.7718 112.9575 110.2551 110.0703 110.2625 108.8553 108.5084 108.8471 109.9091 110.3959 110.3948 108.8886 108.8967 108.3114 103.7719 110.4371 110.3728 113.4123 113.4617 105.4794 121.1889 120.651 118.1601 119.4109 120.3586 120.2305 122.768 115.9623 121.2697 118.8304 120.7114 120.4582 122.5821 115.982 121.4359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 16 16 13 13 13 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 13 13 22 22 9 9 22 22 13 13 10 10 21 21 19 19 6 6 11 11 6 6 10 10 1 1 29 29 30 30 16 16 19 19 16 16 18 18 17 17 31 31 18 18 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 13 13 16 16 16 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 10 10 13 13 19 19 21 21 10 10 10 10 11 11 11 11 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 7 17 29 30 7 9 7 9 3 5 3 5 23 24 25 23 24 25 2 9 2 9 3 4 3 4 26 27 28 26 27 28 10 11 10 11 1 7 1 7 4 9 1 6 17 32 20 34 4 7 4 7 2 5 2 5 18 19 18 19 18 19 20 31 20 31 8 32 8 32 21 33 21 33 8 34 8 34 178.1448 -1.9711 177.9929 56.1279 -60.1167 -179.9753 -0.0194 0.1524 -179.8916 -179.9897 0.0526 -0.1166 179.9257 -60.0418 179.8537 59.7547 120.086 -0.0186 -120.1176 179.9628 -0.0117 -0.0872 179.9383 -179.9941 -0.0373 0.0547 -179.9886 0.0688 -120.0635 120.2106 -179.9757 59.892 -59.834 0.0814 -179.9232 -179.9271 0.0683 179.8339 -0.0626 -0.157 179.9465 179.9979 0.0383 -179.878 0.0155 0.1046 -179.8644 -0.0102 179.9951 179.9604 -0.0761 -0.0353 179.9282 0.0818 -179.9461 -179.9235 0.0486 -89.4486 90.5354 30.4123 -149.6036 150.742 -29.2739 -179.8708 0.2026 0.1448 -179.7819 179.8426 -0.19 -0.1728 179.7946 -0.0584 179.9757 179.8683 -0.0976 -0.0116 179.9828 179.9543 -0.0512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 9847 LenP2D= 30976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.36D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00293 0.00504 0.00597 0.00996 0.01160 0.01183 0.01271 0.01423 0.01555 0.01596 0.01670 0.01732 0.01775 0.01798 0.01975 0.02018 0.02066 0.02085 0.02097 0.02104 0.02205 0.02605 0.04227 0.04273 0.05305 0.06431 0.07312 0.07367 0.07576 0.07622 0.10001 0.14076 0.15591 0.15879 0.15998 0.16000 0.16000 0.16001 0.16008 0.16027 0.16036 0.16065 0.16151 0.16367 0.20478 0.22014 0.23069 0.23478 0.23712 0.24593 0.24983 0.25000 0.25000 0.25000 0.25035 0.25184 0.25550 0.26058 0.26922 0.28543 0.32442 0.32550 0.32588 0.32973 0.32984 0.33195 0.33210 0.33267 0.33362 0.33841 0.33964 0.34070 0.34194 0.34753 0.35121 0.35331 0.37495 0.39059 0.39418 0.39782 0.40857 0.41554 0.41785 0.43667 0.44960 0.45564 0.46005 0.46474 0.47167 0.49192 0.49785 0.52240 0.53062 0.84801 0.98771 RFO step: Lambda=-4.05146499D-07. 1 2 0.00143381 0.00000097 0.00000038 0.00000014 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 R33 R34 R35 R36 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 A54 A55 A56 A57 A58 A59 A60 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 D76 D77 D78 D79 3.39871 3.64176 2.39905 2.38754 2.61686 2.68382 2.78772 2.72652 2.69139 2.79914 2.65230 2.61938 1.92761 2.62976 2.57389 2.57831 2.58153 2.64636 2.71359 2.08448 2.07788 2.08430 2.07840 2.08289 2.08283 2.84352 2.07923 2.07890 2.68164 2.68292 2.66599 2.07119 2.07387 2.67454 2.06804 2.07075 1.71183 2.08707 2.10846 2.08766 2.21734 2.05274 2.01311 1.86680 2.17990 2.23647 1.81692 2.04600 1.83335 2.28097 2.16887 2.21148 2.12173 1.94997 2.14060 2.20798 1.93461 2.12793 2.11850 2.03676 2.13637 2.18908 1.95773 1.92251 1.87683 1.92171 1.92180 1.89848 1.92262 1.87183 1.92170 1.92165 1.92948 1.92983 1.88966 1.90272 1.83824 1.85602 1.98284 1.97067 1.90436 2.12566 2.10617 2.05131 2.08173 2.09507 2.10638 2.16518 2.01983 2.09817 2.07199 2.11440 2.09680 2.15015 2.02167 2.11136 3.10985 -0.03581 2.97940 0.84567 -1.17418 3.14028 0.00090 0.00016 -3.13923 3.14080 -0.00042 -0.00225 3.13972 -1.05380 3.13493 1.03994 2.08927 -0.00519 -2.10018 3.14150 -0.00066 -0.00085 3.14018 -3.14087 0.00035 0.00146 -3.14050 0.00422 -2.09604 2.10488 -3.13804 1.04489 -1.03738 0.00164 3.14108 -3.13646 0.00298 3.13661 -0.00141 -0.00862 3.13654 -3.13900 0.00057 -3.13736 0.00053 0.00105 3.13861 -0.00272 3.13853 3.13829 -0.00140 -0.00133 -3.14102 0.00304 -3.13796 -3.14107 0.00112 -1.38651 1.76486 0.65745 -2.47437 2.83797 -0.29385 -3.13051 0.01333 0.00160 -3.13774 3.13169 -0.00570 -0.00054 -3.13793 -0.00315 3.13849 3.13618 -0.00536 0.00383 -3.13740 -3.13781 0.00414 0.00007 -0.00012 -0.00003 0.00013 0.00002 -0.00006 0.00004 -0.00012 -0.00013 0.00002 -0.00002 0.00000 -0.00007 0.00007 -0.00008 -0.00002 0.00001 0.00008 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00008 0.00001 0.00001 -0.00006 -0.00004 -0.00005 -0.00002 0.00000 -0.00007 -0.00002 0.00000 0.00005 -0.00001 -0.00001 0.00002 -0.00007 0.00005 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00008 -0.00007 0.00007 -0.00005 -0.00002 -0.00004 -0.00006 0.00010 -0.00006 -0.00004 0.00009 -0.00006 0.00001 0.00006 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00007 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00038 -0.00027 0.00018 0.00022 0.00001 -0.00011 0.00005 -0.00004 -0.00013 0.00006 0.00005 -0.00005 -0.00003 0.00005 -0.00004 0.00001 0.00004 0.00005 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00007 0.00002 0.00001 -0.00001 0.00000 -0.00006 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-0.00025 -0.00167 -0.00157 -0.00164 -0.00154 -0.00170 -0.00161 0.00003 0.00006 -0.00006 -0.00004 0.00005 -0.00027 0.00014 -0.00017 -0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00005 -0.00001 -0.00008 0.00017 -0.00063 -0.00002 0.00011 0.00001 -0.00007 0.00006 -0.00020 -0.00029 0.00000 -0.00008 -0.00003 -0.00009 0.00011 -0.00018 -0.00001 0.00002 0.00017 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00006 0.00005 0.00003 -0.00005 -0.00011 -0.00008 -0.00004 0.00001 -0.00009 -0.00003 0.00001 0.00024 0.00001 -0.00006 0.00004 -0.00021 0.00017 0.00003 -0.00002 -0.00002 0.00004 -0.00012 0.00006 -0.00006 0.00019 -0.00013 0.00011 -0.00013 0.00002 -0.00006 -0.00019 0.00025 -0.00013 -0.00007 0.00021 -0.00021 0.00004 0.00018 -0.00006 0.00000 -0.00012 0.00004 0.00006 0.00008 -0.00002 -0.00011 -0.00014 0.00009 0.00016 0.00003 -0.00017 0.00009 0.00030 0.00000 -0.00013 -0.00006 -0.00003 0.00000 0.00003 0.00001 0.00003 -0.00004 -0.00006 0.00001 0.00006 0.00002 0.00001 -0.00003 -0.00006 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-0.00009 -0.00022 -0.00005 -0.00047 -0.00030 0.00013 0.00016 -0.00003 -0.00001 0.00000 -0.00051 0.00017 -0.00035 -0.00009 -0.00009 -0.00012 -0.00011 0.00010 -0.00030 0.00010 -0.00030 3.39927 3.64086 2.39921 2.38787 2.61688 2.68364 2.78782 2.72628 2.69098 2.79920 2.65227 2.61930 1.92749 2.62991 2.57368 2.57831 2.58159 2.64657 2.71349 2.08448 2.07790 2.08430 2.07838 2.08291 2.08283 2.84350 2.07926 2.07891 2.68151 2.68283 2.66593 2.07114 2.07388 2.67439 2.06799 2.07076 1.71195 2.08700 2.10847 2.08771 2.21700 2.05291 2.01327 1.86676 2.17994 2.23649 1.81681 2.04601 1.83330 2.28127 2.16862 2.21159 2.12165 1.94995 2.14042 2.20777 1.93499 2.12772 2.11835 2.03711 2.13612 2.18911 1.95795 1.92243 1.87679 1.92158 1.92190 1.89851 1.92274 1.87179 1.92155 1.92148 1.92963 1.93007 1.88963 1.90261 1.83850 1.85629 1.98249 1.97058 1.90444 2.12552 2.10625 2.05137 2.08172 2.09514 2.10633 2.16512 2.01982 2.09824 2.07203 2.11441 2.09675 2.15012 2.02164 2.11143 3.10952 -0.03470 2.97873 0.84532 -1.17486 3.14027 0.00117 -0.00001 -3.13911 3.14077 -0.00074 -0.00212 3.13956 -1.05383 3.13484 1.03980 2.08908 -0.00543 -2.10047 3.14087 -0.00016 -0.00148 3.14067 -3.14125 0.00026 0.00109 -3.14059 0.00469 -2.09564 2.10552 -3.13757 1.04528 -1.03674 0.00227 -3.14142 -3.13621 0.00329 3.13627 -0.00302 -0.00858 3.13533 -3.14017 -0.00086 -3.13682 0.00238 0.00089 3.13894 -0.00270 3.13893 3.13855 -0.00089 -0.00112 -3.14057 0.00361 -3.13857 -3.14043 0.00057 -1.38677 1.76477 0.65723 -2.47443 2.83750 -0.29415 -3.13038 0.01348 0.00157 -3.13775 3.13169 -0.00621 -0.00037 -3.13828 -0.00324 3.13840 3.13606 -0.00548 0.00394 -3.13770 -3.13771 0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000035 0.004928 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.231288e-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 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 13 16 11 12 10 12 14 11 12 15 9 13 22 10 13 19 21 10 11 23 24 25 26 27 28 17 29 30 18 19 20 31 32 21 33 34 1.7985 1.9271 1.2695 1.2634 1.3848 1.4202 1.4752 1.4428 1.4242 1.4812 1.4035 1.3861 1.02 1.3916 1.362 1.3644 1.3661 1.4004 1.436 1.1031 1.0996 1.103 1.0998 1.1022 1.1022 1.5047 1.1003 1.1001 1.4191 1.4197 1.4108 1.096 1.0974 1.4153 1.0944 1.0958 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A54 A55 A56 A57 A58 A59 A60 13 10 10 12 11 11 12 9 9 13 10 19 6 6 10 4 4 7 2 2 5 3 3 4 1 1 6 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 17 17 29 16 16 18 17 17 20 8 8 17 18 18 21 8 8 20 1 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 12 14 14 12 15 15 13 22 22 13 21 10 11 11 7 9 9 5 9 9 4 5 5 6 7 7 23 24 25 24 25 25 26 27 28 27 28 28 17 29 30 29 30 30 18 19 19 20 31 31 17 32 32 21 33 33 20 34 34 98.0805 119.5801 120.8056 119.6142 127.044 117.6134 115.3425 106.9599 124.8993 128.1405 104.1021 117.2271 105.043 130.6898 124.2671 126.7086 121.5662 111.7251 122.6474 126.5079 110.8448 121.9212 121.381 116.6978 122.4048 125.425 112.1699 110.1518 107.5343 110.1058 110.1109 108.7751 110.1583 107.2477 110.1052 110.1026 110.551 110.5711 108.2697 109.0178 105.3233 106.342 113.6084 112.9112 109.1117 121.7912 120.6749 117.5317 119.2743 120.0388 120.6868 124.0558 115.7277 120.2162 118.7163 121.1461 120.1376 123.1946 115.8332 120.9722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 D76 D77 D78 16 16 13 13 13 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 13 13 22 22 9 9 22 22 13 13 10 10 21 21 19 19 6 6 11 11 6 6 10 10 1 1 29 29 30 30 16 16 19 19 16 16 18 18 17 17 31 31 18 18 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 13 13 16 16 16 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 10 10 13 13 19 19 21 21 10 10 10 10 11 11 11 11 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 7 17 29 30 7 9 7 9 3 5 3 5 23 24 25 23 24 25 2 9 2 9 3 4 3 4 26 27 28 26 27 28 10 11 10 11 1 7 1 7 4 9 1 6 17 32 20 34 4 7 4 7 2 5 2 5 18 19 18 19 18 19 20 31 20 31 8 32 8 32 21 33 21 33 8 34 8 178.181 -2.0516 170.7068 48.4535 -67.2755 179.925 0.0514 0.0093 -179.8644 179.9545 -0.0239 -0.1288 179.8929 -60.378 179.6184 59.584 119.7063 -0.2973 -120.3317 179.9948 -0.0375 -0.0485 179.9192 -179.9586 0.0199 0.0839 -179.9376 0.2418 -120.0941 120.6005 -179.7964 59.8677 -59.4377 0.0939 -180.0293 -179.7059 0.1709 179.7146 -0.0807 -0.4941 179.7105 -179.8517 0.0324 -179.7574 0.0305 0.0602 179.8293 -0.1559 179.8244 179.8109 -0.0801 -0.076 -179.967 0.1741 -179.792 -179.9699 0.064 -79.4411 101.1188 37.6689 -141.7712 162.6037 -16.8364 -179.3652 0.7636 0.0917 -179.7795 179.4324 -0.3269 -0.0309 -179.7902 -0.1805 179.8223 179.6898 -0.3074 0.2196 -179.7598 -179.7832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 290.23639999999983 AuxInfo=1/0/N:14,15,20,18,21,19,16,17,9,10,11,13,12,8,6,7,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SO1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s2s5s9;s3s4s5;s1s6s7;s4;s5;s1;s16;s17;s8s17;s18;s8s20;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.822656 0.000000 7.429648 4.622622 0.000000 5.202986 4.153531 2.300683 0.000000 6.265324 2.306090 2.316548 2.443021 0.000000 2.738838 3.093252 5.419318 3.584971 3.760412 0.000000 2.762608 4.701964 4.802809 2.512490 4.158571 2.298564 0.000000 4.556973 10.283316 11.394376 9.109672 10.608480 7.234706 6.662039 0.000000 3.908076 2.389658 4.042834 2.443844 2.387068 1.408211 2.313151 8.335963 0.000000 3.882378 3.672801 3.547315 1.389839 2.779968 2.261977 1.394021 8.002864 1.423107 0.000000 5.270328 1.213519 3.657083 2.941872 1.440694 2.582799 3.694984 9.722242 1.443927 2.533258 0.000000 6.304571 3.637620 1.215650 1.433860 1.426078 4.206679 3.780802 10.403235 2.827186 2.442802 2.558823 0.000000 1.738032 4.379257 5.724187 3.553583 4.545937 1.383223 1.373896 6.136950 2.232016 2.187488 3.650987 4.579143 0.000000 5.764068 5.636164 2.793653 1.482769 3.808327 4.743611 3.024541 9.145199 3.805270 2.493815 4.424634 2.523022 4.336018 0.000000 7.679025 2.772365 2.733484 3.778652 1.489766 5.069510 5.648325 12.055579 3.771221 4.268202 2.515032 2.464521 5.982337 4.987302 0.000000 1.826669 7.157015 7.732293 5.432816 7.087803 4.116744 2.986173 3.778827 4.938287 4.371499 6.380771 6.759476 2.778072 5.511418 8.569909 0.000000 2.614678 8.372157 9.215863 6.915755 8.500147 5.281056 4.451653 2.430314 6.270216 5.824721 7.697661 8.231640 4.046937 6.968366 9.971562 1.485803 0.000000 3.400121 9.061273 9.976665 7.699138 9.250169 6.011579 5.279213 2.810921 7.026257 6.619783 8.427785 8.999571 4.846203 7.735734 10.706415 2.518027 1.404240 0.000000 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4.456565 2.459007 6.375371 5.839236 7.804957 8.185476 4.162301 6.788099 9.999905 1.504724 0.000000 3.502154 9.123355 9.860654 7.554864 9.181397 6.079085 5.219355 2.842621 7.035922 6.554098 8.434176 8.868131 4.877981 7.501993 10.634209 2.554952 1.419060 0.000000 3.719021 9.458156 10.105643 7.786200 9.477829 6.375531 5.436057 1.364382 7.330409 6.805162 8.748265 9.127481 5.132825 7.673351 10.943796 2.541576 1.419740 2.427332 0.000000 4.723873 10.445002 11.261572 8.955493 10.581946 7.393990 6.612627 2.446697 8.408657 7.955913 9.802151 10.275949 6.227102 8.856929 12.032605 3.836324 2.441710 1.410784 2.765326 0.000000 5.258740 11.133444 11.946068 9.616429 11.283358 8.034817 7.236241 1.366085 9.080021 8.614412 10.493296 10.962147 6.844764 9.476783 12.748377 4.288407 2.784711 2.431484 2.330929 1.415306 0.000000 3.064784 3.033318 6.225969 4.494457 4.287049 1.020046 3.264917 7.892618 2.156068 3.212016 2.934201 4.965772 2.169848 5.695467 5.425866 4.736094 5.854119 6.418651 6.728692 7.652309 8.274928 0.000000 5.591747 6.146826 3.577352 2.124648 4.410876 4.861498 2.965564 8.597832 4.125363 2.800993 4.897099 3.225268 4.276555 1.103058 5.621898 5.039424 6.357845 6.906255 7.353630 8.242954 8.965531 5.864775 0.000000 6.845954 6.099887 2.305507 2.088691 3.932304 5.589799 4.043545 10.018588 4.519513 3.366981 4.861731 2.515190 5.316492 1.099564 4.844288 6.465385 7.861160 8.556621 8.726028 9.900952 10.524262 6.559148 1.805505 0.000000 5.580330 6.144155 3.584634 2.124001 4.411790 4.851803 2.954676 8.416241 4.119685 2.794955 4.894625 3.228442 4.264932 1.102966 5.624359 5.005741 6.391663 7.264280 7.111212 8.574771 9.044285 5.853704 1.793440 1.805951 0.000000 7.812821 2.275742 3.806470 4.510335 2.090410 5.037999 6.024242 12.519731 3.902504 4.700058 2.486584 3.362408 6.138051 5.834455 1.099841 8.853206 10.275804 10.883204 11.212243 12.258452 12.975389 5.207736 6.454944 5.837986 6.457164 0.000000 8.285032 3.580362 2.699364 4.070545 2.128707 5.685227 6.074679 12.694681 4.369253 4.703206 3.229249 2.736803 6.521731 5.124097 1.102217 9.002443 10.491283 11.231245 11.343537 12.629495 13.261795 6.100023 5.939044 4.871482 5.665895 1.809874 0.000000 8.288086 3.585121 2.692455 4.068921 2.128652 5.690049 6.076083 12.809939 4.371975 4.703769 3.232323 2.733596 6.525240 5.121965 1.102189 9.016301 10.465665 10.998743 11.491262 12.402083 13.202939 6.107362 5.660220 4.870302 5.939354 1.810070 1.786446 0.000000 2.458693 7.073649 7.131678 4.828630 6.675818 4.164545 2.613038 4.583927 4.746540 3.961620 6.159731 6.191222 2.809771 4.724194 8.150069 1.100279 2.191096 2.792526 3.401292 4.160755 4.852921 4.862152 4.215961 5.792688 4.500199 8.547681 8.660096 8.511700 0.000000 2.473287 7.261354 7.454605 5.160259 6.947162 4.328178 2.936325 4.042794 4.980174 4.264733 6.387604 6.502498 3.005063 5.083417 8.414026 1.100107 2.182500 3.464086 2.685238 4.611799 4.797435 4.965144 4.921534 6.142783 4.512036 8.784201 8.751896 8.964359 1.792614 0.000000 3.482293 8.681724 9.408490 7.162201 8.719944 5.755325 4.941675 3.938641 6.645704 6.187688 7.996337 8.426085 4.629604 7.157953 10.142806 2.780154 2.184525 1.096025 3.429213 2.183993 3.433974 6.111123 6.473163 8.188974 7.079433 10.389934 10.813006 10.422602 2.649012 3.825491 0.000000 3.870536 9.306986 9.865303 7.595503 9.274593 6.309505 5.347231 2.089472 7.198107 6.659008 8.584427 8.911198 5.104490 7.477195 10.720470 2.761453 2.188221 3.431594 1.097446 3.862239 3.306805 6.688383 7.303605 8.503770 6.795447 11.003469 11.024432 11.338441 3.713463 2.462217 4.352456 0.000000 5.495895 11.040953 11.903884 9.636340 11.216474 8.061831 7.351977 3.424169 9.071646 8.651786 10.431278 10.929124 6.955288 9.542360 12.644240 4.737279 3.443965 2.187467 3.858959 1.094357 2.180825 8.281574 8.847887 10.565710 9.348469 12.852787 13.300485 12.949502 4.910500 5.592158 2.536173 4.955381 0.000000 6.300500 12.178705 13.037570 10.710110 12.373198 9.087079 8.331834 2.090823 10.157753 9.709240 11.565555 12.057447 7.920623 10.549457 13.835983 5.382927 3.879929 3.434900 3.305729 2.190910 1.095791 9.285101 10.022362 11.588978 10.104702 14.049027 14.353004 14.289799 5.935979 5.861381 4.357154 4.173803 2.528690 0.000000 0.8405481 0.1046218 0.0963942 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 9817 LenP2D= 30876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.42D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1323.82034678166 -1323.24491630052 0.575430481133 -1323.85777507277 -0.612858772250 -1324.18268503758 -0.324909964811 -1324.19105821955 -0.008373181968 -1324.21160884400 -0.020550624450 -1324.21324526692 -0.001636422921 -1324.21348563303 -0.000240366109 -1324.21350954625 -0.000023913216 -1324.21351222318 -0.000002676930 -1324.21340261485 0.000109608330 -1324.21340555012 -0.000002935266 -1324.21340420720 0.000001342918 -1324.21340593120 -0.000001724000 -1324.21340597263 -0.000000041437 -1324.21340597457 -0.000000001941 -1324.21340597474 -0.000000000164 -1324.21340597475 -0.000000000015 -1324.21340597473 0.000000000025 -1324.21340597 19 1.319525974759e+03 -6.470484551726e+03 2.144195505820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10210702e+00 3.44462522e-01 -8.59806903e-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 29 30 31 32 33 34 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009299849 -0.030766236 -0.000612513 0.016289035 -0.079671474 0.000778342 0.051623865 0.043356383 -0.000515246 -0.006429665 -0.000964121 0.000126764 0.000800637 0.007836397 -0.000033535 0.009831170 0.021097006 -0.000401623 0.000925765 -0.003787587 0.000143534 -0.006378801 -0.001684875 0.009840360 0.003561370 0.013467920 -0.000181349 0.003504438 -0.023520370 0.000237432 -0.018390323 0.065273242 -0.000669534 -0.045672514 -0.035702737 0.000384697 0.022186476 0.014066070 0.000003057 0.001598494 0.002145014 0.000004391 0.001038018 -0.001696377 0.000013911 0.006793998 0.029901796 0.001264339 -0.006105286 0.008477923 0.005110439 0.004310387 0.000765655 -0.005796995 -0.000555490 -0.000030894 0.000425257 -0.008460950 -0.001984151 -0.005351504 -0.005278667 -0.001280467 0.002055615 -0.002856970 -0.011107235 0.000252854 -0.000165696 -0.001281619 0.000310799 -0.001872456 -0.007141632 0.000051129 -0.000145090 -0.001336308 -0.000332663 -0.006141143 0.004324619 -0.000040599 -0.001249764 0.001320725 -0.000678097 -0.001244534 0.001334957 0.000646448 -0.001493857 -0.006359591 0.001758474 -0.001590594 -0.006010756 -0.001934236 0.002486022 0.000723900 -0.002440176 0.000773385 0.000424631 -0.000788362 -0.002920527 -0.000387065 -0.003351487 0.000529115 0.000197259 -0.000279924 0.079671474 0.015358225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1324.23000100224 -1324.23002457916 -0.000023576921 -1324.23002258670 0.000001992456 -1324.23002500223 -0.000002415526 -1324.23002506548 -0.000000063252 -1324.23002508171 -0.000000016234 -1324.23002508431 -0.000000002594 -1324.23002508437 -0.000000000065 -1324.23002508439 -0.000000000019 -1324.23002508 9 1.318967633769e+03 -6.443389041738e+03 2.130904349909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.127799 -18.750667 -18.749109 -14.086598 -14.073942 -14.063574 -14.024528 -14.015297 -10.046038 -10.024851 -10.018623 -9.996163 -9.963869 -9.960866 -9.954105 -9.953324 -9.949959 -9.943395 -9.938965 -9.935442 -9.925777 -7.728859 -5.752408 -5.746944 -5.737921 -0.992423 -0.973903 -0.956579 -0.901016 -0.881385 -0.863328 -0.835580 -0.782252 -0.752913 -0.728679 -0.708387 -0.672865 -0.657471 -0.639536 -0.608773 -0.590750 -0.589669 -0.584151 -0.562086 -0.531891 -0.505908 -0.485748 -0.478469 -0.463577 -0.457720 -0.442061 -0.434769 -0.420919 -0.417792 -0.411155 -0.409443 -0.395318 -0.390518 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-0.02487 -0.00105 0.12034 -0.09795 0.29300 0.55849 0.27481 -0.75219 -0.81550 0.09996 0.40048 -0.25477 0.07213 -0.28580 0.32746 0.28446 -0.16542 -0.66594 0.22733 -0.46077 -0.12525 -0.02799 0.38049 -0.06411 -1.71825 -0.32615 -0.36769 -0.00818 0.31127 -1.38008 0.02257 -0.14044 3.17519 0.01719 -0.98455 0.80098 0.17231 0.04110 0.31180 -2.01411 0.25495 0.00890 -0.04177 -0.00359 -0.02712 0.00451 -0.01763 -0.07936 0.08011 -0.00064 0.00078 -0.07508 -0.00302 -0.00961 0.06631 -0.00396 0.00471 0.06827 0.00254 0.02677 -0.00708 0.00154 0.01926 -0.11427 0.00860 -0.00032 -0.00078 -0.00298 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74108 1.22729 0.97858 1.00675 1.09077 0.84245 1.78822 1.79527 1.81110 0.21225 0.21136 0.20900 0.57189 0.65965 0.86047 0.30471 0.51683 0.91872 1.13253 0.85917 0.97300 0.86555 1.27780 1.04484 1.05050 0.42439 0.24546 0.39279 1.13251 0.85919 0.97220 0.85968 1.16325 1.15212 1.06711 0.32848 0.32864 0.40247 1.15913 0.83109 0.82151 0.70639 0.95942 0.97410 1.16922 0.03960 0.08969 0.41530 1.15926 0.83099 0.82737 0.71847 0.97152 0.94965 1.14312 0.12833 0.05003 0.44018 1.15913 0.83110 0.82943 0.73835 0.96274 1.01237 1.14698 0.07308 0.17786 0.43586 1.15974 0.83031 0.87970 0.76908 0.94749 1.05189 0.92792 0.01107 0.14608 0.32247 1.15982 0.83030 0.89560 0.74151 1.00485 0.81192 1.09152 0.01362 0.28025 0.16704 1.17413 0.81408 0.74647 0.31800 0.86473 0.86846 0.92411 -0.05204 -0.00217 0.23947 1.17424 0.81405 0.76568 0.29894 0.86199 0.89593 0.84785 -0.04361 0.06779 0.20837 1.17447 0.81398 0.78388 0.21735 0.89057 0.84476 0.77560 0.13366 0.05975 0.16934 1.17443 0.81439 0.78626 0.15847 0.84851 0.85299 0.80245 0.08591 0.09726 0.16537 1.17437 0.81419 0.76995 0.48494 0.86823 0.84495 0.84315 -0.02894 0.16649 0.23386 1.17423 0.81436 0.73558 0.70905 0.97371 0.75745 0.96428 0.17928 0.09492 0.21166 1.17424 0.81434 0.73571 0.70239 0.74101 0.98648 0.96489 0.06709 0.19155 0.22035 1.17434 0.81408 0.71947 0.87595 0.88007 0.77954 0.98239 0.08123 0.13037 0.34675 1.17437 0.81401 0.75207 0.40189 0.89216 0.78073 0.92095 -0.20442 0.22306 -0.22079 1.17443 0.81405 0.75918 0.53716 0.93101 0.73544 0.93251 0.04592 0.22346 0.14724 1.17443 0.81407 0.76536 0.53839 0.87309 0.75091 0.95615 0.16180 0.22069 0.20890 1.17441 0.81416 0.75839 0.50182 0.91831 0.75402 0.93866 -0.03042 0.24167 0.10429 1.17445 0.81420 0.77088 0.49997 0.96016 0.74363 0.87040 0.15370 0.21722 0.11930 0.48092 0.17470 0.50945 0.24663 0.50280 0.22205 0.50931 0.24524 0.50396 0.22726 0.50842 0.24072 0.50841 0.24085 0.50430 0.18787 0.50777 0.19879 0.51367 0.23213 0.51588 0.22986 0.51291 0.25093 0.51549 0.23689 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 32 33 34 S O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.253626 -0.266031 -0.265657 -0.165447 -0.218931 -0.366885 -0.045756 0.003581 0.104758 0.108767 0.136645 0.213961 -0.171186 -0.614521 -0.598054 -0.784187 0.465964 -0.300401 -0.463784 -0.175329 -0.323906 0.344378 0.243919 0.275153 0.245454 0.268778 0.250860 0.250737 0.307832 0.293439 0.254194 0.254260 0.236158 0.247614 0.00000 -1.23599109e+00 2.15770765e-01 -7.83377424e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1416 0.5484 -1.9911 3.7596 -148.2519 -135.3298 -126.5624 0.0501 15.8287 0.3369 -11.5372 1.3849 10.1523 0.0501 15.8287 0.3369 -7.6325 37.1827 -9.7538 -29.4351 -25.6625 -110.2892 13.3810 11.0205 2.8945 0.0985 -12349.0416 -1376.6081 -374.0089 -129.6249 808.4670 105.6463 -8.1550 83.1963 -1.1940 -2696.0356 -2125.1219 -303.6006 -0.2726 6.1970 6.0969 0 -1324.2300251 8.983E-9 6.702E-5 -8.5776258,1.0296231,7.5480027,0.0372451,11.7682141,0.2504913 C01 [X(C13H13N5O2S1)] -1.2359911 0.2157708 -0.7833774 @ -0.000127231 0.000072124 0.000011288 -0.000019884 0.000026337 -0.000029487 0.000083382 0.000096959 0.000015126 0.000132974 0.000003026 -0.000004837 0.000027802 -0.000005656 -0.000008330 -0.000045845 -0.000062436 0.000011177 -0.000119719 -0.000087074 0.000099565 0.000033397 -0.000009519 -0.000006920 -0.000011126 -0.000240986 -0.000003669 0.000006516 0.000115252 -0.000040606 0.000048508 0.000241933 0.000088639 -0.000200528 -0.000293996 -0.000047363 0.000147167 0.000126302 -0.000085206 -0.000022785 0.000052479 -0.000005085 0.000050150 -0.000036945 -0.000016586 -0.000015998 -0.000088005 -0.000005577 0.000010110 -0.000052295 -0.000013365 0.000004028 0.000010402 0.000030858 0.000017862 0.000054102 -0.000021415 0.000023974 0.000008977 0.000051736 0.000016000 -0.000035788 -0.000081720 0.000008330 0.000074047 0.000018099 -0.000000498 -0.000010967 -0.000007134 0.000013593 0.000008150 -0.000005127 -0.000003066 -0.000012468 0.000000845 -0.000008237 0.000001138 0.000006924 -0.000008257 0.000014175 0.000008896 -0.000014121 0.000019470 0.000001702 -0.000007694 0.000009843 -0.000014340 0.000003056 0.000007936 0.000002593 -0.000019160 -0.000005067 0.000014060 -0.000004182 -0.000017463 0.000006755 0.000006997 0.000000843 0.000022441 -0.000005515 0.000015169 0.000006061 290.23639999999983 AuxInfo=1/0/N:14,15,20,18,21,19,16,17,9,10,11,13,12,8,6,7,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SO1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s2s5s9;s3s4s5;s1s6s7;s4;s5;s1;s16;s17;s8s17;s18;s8s20;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000254317 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H13N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.23639999999983 0 1 AuxInfo=1/0/N:14,15,20,18,21,19,16,17,9,10,11,13,12,8,6,7,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SO1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s2s5s9;s3s4s5;s1s6s7;s4;s5;s1;s16;s17;s8s17;s18;s8s20;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24271.inp" -scrdir="/scratch/" chk=000254317-Freq.chk nprocshared=4 mem=3GB #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 000254317 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 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 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 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 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 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000296 0.000067 0.012314 0.004682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.296244e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.2870540693 244 568 244 79 79 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 34 34 34 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 0 0 0 290.23639999999983 AuxInfo=1/0/N:14,15,20,18,21,19,16,17,9,10,11,13,12,8,6,7,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SO1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s2s5s9;s3s4s5;s1s6s7;s4;s5;s1;s16;s17;s8s17;s18;s8s20;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.888898 0.000000 7.516711 4.725808 0.000000 5.232823 4.202760 2.347509 0.000000 6.310529 2.381104 2.344924 2.421356 0.000000 2.797846 3.106613 5.449210 3.553290 3.745077 0.000000 2.815969 4.726215 4.821227 2.481531 4.125859 2.280644 0.000000 4.875253 10.710353 11.444763 9.122603 10.809278 7.616429 6.761504 0.000000 3.974802 2.417191 4.082388 2.430852 2.370269 1.403536 2.310927 8.629744 0.000000 3.931016 3.690712 3.586967 1.384783 2.744526 2.225148 1.391609 8.137064 1.400393 0.000000 5.331251 1.269524 3.699216 2.933836 1.442811 2.580676 3.683494 10.044815 1.435968 2.507510 0.000000 6.342286 3.712066 1.263431 1.420216 1.424223 4.187808 3.746852 10.469703 2.819252 2.424110 2.566311 0.000000 1.798522 4.405314 5.752891 3.524095 4.530435 1.386116 1.362046 6.407746 2.241923 2.171495 3.655196 4.557395 0.000000 5.761924 5.677955 2.825066 1.475197 3.782375 4.695460 2.975953 8.974715 3.782718 2.487207 4.408972 2.502767 4.283014 0.000000 7.717990 2.824759 2.728563 3.750892 1.481242 5.048635 5.607098 12.274761 3.744033 4.224638 2.501387 2.455289 5.960383 4.957994 0.000000 1.927139 7.218604 7.702471 5.360871 7.059924 4.169191 2.968668 3.819609 4.966024 4.355343 6.401782 6.696158 2.814770 5.377221 8.536684 0.000000 2.804984 8.541825 9.182910 6.845462 8.527599 5.444490 4.456564 2.459008 6.375371 5.839236 7.804956 8.185475 4.162301 6.788098 9.999904 1.504724 0.000000 3.502153 9.123355 9.860654 7.554864 9.181397 6.079085 5.219355 2.842621 7.035922 6.554097 8.434175 8.868130 4.877981 7.501992 10.634208 2.554952 1.419060 0.000000 3.719021 9.458156 10.105643 7.786200 9.477829 6.375532 5.436057 1.364382 7.330409 6.805162 8.748265 9.127481 5.132825 7.673351 10.943796 2.541577 1.419741 2.427331 0.000000 4.723873 10.445002 11.261572 8.955493 10.581946 7.393990 6.612627 2.446697 8.408657 7.955913 9.802150 10.275949 6.227102 8.856929 12.032605 3.836325 2.441711 1.410784 2.765326 0.000000 5.258740 11.133444 11.946068 9.616429 11.283359 8.034817 7.236242 1.366085 9.080021 8.614413 10.493296 10.962148 6.844764 9.476782 12.748377 4.288408 2.784712 2.431484 2.330929 1.415307 0.000000 3.064785 3.033318 6.225969 4.494457 4.287049 1.020046 3.264917 7.892618 2.156068 3.212016 2.934201 4.965771 2.169848 5.695467 5.425866 4.736094 5.854119 6.418651 6.728692 7.652309 8.274928 0.000000 5.591747 6.146826 3.577352 2.124648 4.410876 4.861497 2.965564 8.597832 4.125362 2.800993 4.897099 3.225269 4.276554 1.103058 5.621898 5.039423 6.357844 6.906254 7.353630 8.242954 8.965531 5.864774 0.000000 6.845954 6.099886 2.305506 2.088691 3.932304 5.589799 4.043545 10.018589 4.519513 3.366981 4.861731 2.515191 5.316492 1.099565 4.844288 6.465384 7.861160 8.556621 8.726029 9.900953 10.524263 6.559148 1.805506 0.000000 5.580330 6.144154 3.584633 2.124001 4.411789 4.851803 2.954676 8.416242 4.119685 2.794954 4.894625 3.228442 4.264932 1.102965 5.624359 5.005741 6.391663 7.264279 7.111212 8.574771 9.044285 5.853704 1.793439 1.805951 0.000000 7.812822 2.275742 3.806471 4.510336 2.090410 5.037999 6.024243 12.519731 3.902504 4.700058 2.486585 3.362408 6.138051 5.834455 1.099841 8.853206 10.275804 10.883204 11.212244 12.258452 12.975390 5.207736 6.454945 5.837986 6.457164 0.000000 8.285032 3.580362 2.699365 4.070546 2.128707 5.685226 6.074679 12.694681 4.369253 4.703206 3.229249 2.736803 6.521731 5.124097 1.102217 9.002443 10.491283 11.231244 11.343537 12.629495 13.261796 6.100023 5.939045 4.871482 5.665895 1.809874 0.000000 8.288086 3.585121 2.692455 4.068921 2.128652 5.690049 6.076083 12.809939 4.371975 4.703768 3.232323 2.733596 6.525240 5.121965 1.102189 9.016300 10.465664 10.998742 11.491262 12.402083 13.202939 6.107362 5.660220 4.870301 5.939354 1.810070 1.786447 0.000000 2.458692 7.073648 7.131677 4.828629 6.675818 4.164546 2.613038 4.583928 4.746540 3.961620 6.159731 6.191222 2.809771 4.724193 8.150069 1.100279 2.191096 2.792526 3.401293 4.160755 4.852922 4.862151 4.215960 5.792688 4.500198 8.547681 8.660095 8.511699 0.000000 2.473287 7.261353 7.454604 5.160258 6.947162 4.328178 2.936325 4.042795 4.980174 4.264733 6.387604 6.502498 3.005063 5.083417 8.414025 1.100107 2.182499 3.464085 2.685238 4.611799 4.797435 4.965144 4.921533 6.142783 4.512036 8.784201 8.751895 8.964358 1.792613 0.000000 3.482293 8.681723 9.408490 7.162200 8.719944 5.755326 4.941675 3.938642 6.645704 6.187688 7.996337 8.426085 4.629604 7.157953 10.142806 2.780155 2.184525 1.096025 3.429213 2.183993 3.433975 6.111123 6.473162 8.188974 7.079433 10.389934 10.813006 10.422601 2.649013 3.825491 0.000000 3.870536 9.306986 9.865303 7.595503 9.274593 6.309506 5.347231 2.089473 7.198107 6.659008 8.584427 8.911198 5.104490 7.477194 10.720470 2.761454 2.188221 3.431594 1.097446 3.862240 3.306805 6.688384 7.303604 8.503770 6.795447 11.003469 11.024432 11.338441 3.713464 2.462217 4.352457 0.000000 5.495894 11.040953 11.903884 9.636340 11.216474 8.061831 7.351977 3.424169 9.071646 8.651786 10.431277 10.929123 6.955287 9.542360 12.644239 4.737279 3.443965 2.187467 3.858959 1.094357 2.180825 8.281573 8.847886 10.565710 9.348468 12.852787 13.300485 12.949502 4.910500 5.592158 2.536173 4.955381 0.000000 6.300499 12.178705 13.037570 10.710109 12.373198 9.087080 8.331834 2.090823 10.157753 9.709240 11.565555 12.057447 7.920623 10.549456 13.835983 5.382927 3.879929 3.434900 3.305728 2.190910 1.095791 9.285101 10.022361 11.588978 10.104702 14.049027 14.353004 14.289799 5.935979 5.861381 4.357154 4.173803 2.528690 0.000000 C13H13N5O2S 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 0 0 0 290.23639999999983 AuxInfo=1/0/N:14,15,20,18,21,19,16,17,9,10,11,13,12,8,6,7,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SO1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s2s5s9;s3s4s5;s1s6s7;s4;s5;s1;s16;s17;s8s17;s18;s8s20;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8405482 0.1046218 0.0963942 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= 12246 NPrTT= 62607 LenC2= 9817 LenP2D= 30876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.42D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1323.82727542165 -1322.73809634988 1.089179071770 -1323.57145386197 -0.833357512086 -1324.16284028167 -0.591386419707 -1324.16514037169 -0.002300090019 -1324.19072216361 -0.025581791918 -1324.22901003855 -0.038287874939 -1324.22976284245 -0.000752803900 -1324.22996728190 -0.000204439453 -1324.23000851591 -0.000041234005 -1324.23001141883 -0.000002902925 -1324.23002401969 -0.000012600858 -1324.23002689117 -0.000002871475 -1324.23002532260 0.000001568570 -1324.23002714913 -0.000001826536 -1324.23002720630 -0.000000057167 -1324.23002720739 -0.000000001089 -1324.23002720746 -0.000000000075 -1324.23002720747 -0.000000000010 -1324.23002720750 -0.000000000025 -1324.23002721 20 1.318967620153e+03 -6.443389018661e+03 2.130904317231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 6.44D+02 1.34D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.05D+02 2.53D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 7.82D-01 8.45D-02. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 6.52D-04 2.70D-03. 87 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.30D-07 4.01D-05. 21 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.05D-11 4.09D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.49D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 519 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.129 2.127 170.537 0.209 -3.231 125.092 544.715 11.315 376.958 -6.951 -9.773 238.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2977.800S 2018-02-14T11:04:32.000+01:00 -88.12780 -18.75067 -18.74911 -14.08660 -14.07394 -14.06357 -14.02453 -14.01530 -10.04604 -10.02485 -10.01862 -9.99616 -9.96387 -9.96087 -9.95410 -9.95332 -9.94996 -9.94339 -9.93897 -9.93544 -9.92578 -7.72886 -5.75241 -5.74694 -5.73792 -0.99242 -0.97390 -0.95658 -0.90102 -0.88139 -0.86333 -0.83558 -0.78225 -0.75291 -0.72868 -0.70839 -0.67287 -0.65747 -0.63954 -0.60877 -0.59075 -0.58967 -0.58415 -0.56209 -0.53189 -0.50591 -0.48575 -0.47847 -0.46358 -0.45772 -0.44206 -0.43477 -0.42092 -0.41779 -0.41116 -0.40944 -0.39532 -0.39052 -0.38512 -0.37296 -0.37230 -0.36832 -0.35911 -0.35349 -0.34982 -0.34756 -0.34091 -0.32962 -0.30725 -0.28023 -0.27468 -0.26640 -0.25339 -0.24288 -0.23788 -0.23516 -0.21906 -0.21602 -0.19767 -0.08717 -0.07783 -0.07285 -0.03518 -0.03356 -0.01909 0.00884 0.04560 0.06271 0.06537 0.07024 0.08032 0.08709 0.09289 0.10000 0.10633 0.11389 0.12559 0.13342 0.13590 0.13941 0.14513 0.14884 0.15373 0.16184 0.16452 0.17534 0.17556 0.17650 0.18247 0.19715 0.19894 0.20948 0.21376 0.22240 0.23173 0.23456 0.24244 0.24750 0.25271 0.26030 0.26403 0.26961 0.28206 0.28832 0.29278 0.29695 0.30296 0.31251 0.31415 0.32270 0.32388 0.33023 0.33688 0.33886 0.34206 0.34691 0.35326 0.35956 0.36257 0.37557 0.38413 0.38572 0.39275 0.39723 0.40335 0.41634 0.42289 0.42673 0.43667 0.44837 0.45848 0.46452 0.47703 0.48066 0.51468 0.52719 0.53184 0.54287 0.55658 0.56664 0.57497 0.57982 0.59838 0.60743 0.61429 0.62041 0.62454 0.63032 0.63525 0.65617 0.66589 0.68992 0.70065 0.72399 0.75837 0.76264 0.77869 0.78040 0.80345 0.81317 0.82295 0.82651 0.84763 0.85790 0.85874 0.87982 0.88643 0.89676 0.90591 0.91857 0.93001 0.94080 0.96700 0.98815 1.00616 1.01262 1.04482 1.05723 1.06709 1.08126 1.08569 1.11268 1.12982 1.14286 1.15188 1.15763 1.18457 1.20630 1.22894 1.26587 1.30198 1.31791 1.40292 1.42468 1.43449 1.46470 1.52085 1.67201 1.70607 5.10043 5.11232 5.20587 7.43421 22.30904 22.33709 22.38246 22.45100 22.46756 22.54560 22.55542 22.55712 22.57742 22.58447 22.63635 22.68647 22.69886 31.44811 31.47236 31.49053 31.49652 31.55002 41.54587 41.55664 191.69586 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 32 33 34 S O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.253621 -0.266030 -0.265653 -0.165446 -0.218922 -0.366883 -0.045758 0.003583 0.104756 0.108772 0.136646 0.213952 -0.171188 -0.614524 -0.598056 -0.784186 0.465965 -0.300396 -0.463790 -0.175331 -0.323908 0.344377 0.243921 0.275153 0.245454 0.268778 0.250860 0.250737 0.307833 0.293440 0.254192 0.254259 0.236159 0.247614 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 20 21 S O O N N N N N C C C C C C C C C C C C C 0.253621 -0.266030 -0.265653 -0.165446 -0.218922 -0.022505 -0.045758 0.003583 0.104756 0.108772 0.136646 0.213952 -0.171188 0.150004 0.172319 -0.182914 0.465965 -0.046204 -0.209531 0.060829 -0.076294 0.00000 1.23318748e+00 2.06369376e-01 7.90222594e-01 3.42128766e+02 2.12680356e+00 1.70537391e+02 2.08543421e-01 -3.23136317e+00 1.25092363e+02 -1.3084 -0.0014 0.0014 0.0015 4.8364 9.6400 17.7856 19.8684 35.8406 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1976 19.5728 35.7981 47.8153 72.9228 84.5644 101.5415 103.1918 114.2188 120.4311 160.1851 182.5418 213.4260 229.6110 288.7394 305.3295 314.6247 337.5846 357.6715 364.3532 375.2405 391.6351 400.3259 467.1505 476.6201 488.1342 567.1652 586.8089 622.1742 627.8243 637.8031 650.9449 679.2965 679.4059 703.3886 721.4777 739.1856 765.3171 804.3585 830.2009 887.1788 925.8394 926.1276 935.9976 950.5252 968.3170 991.7264 1006.5931 1028.8850 1037.0780 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1.0431 3.2613 5.5450 8.4447 5.8803 10.5681 10.4668 1.0337 1.0327 1.0579 1.1026 1.1022 1.0917 1.1087 1.0882 1.1025 1.1008 1.0929 1.1000 1.0821 0.0010 0.0010 0.0046 0.0063 0.0145 0.0046 0.0251 0.0086 0.0299 0.0331 0.1070 0.0923 0.2456 0.1369 0.1577 0.3105 0.1482 0.2729 0.5467 0.5785 0.5122 0.2990 0.6429 0.6858 1.0334 1.3306 1.1920 1.3899 1.6397 2.6306 0.3246 1.6016 1.7450 1.4062 3.2628 0.5532 3.6713 1.6944 1.3734 0.8376 0.7038 1.2748 0.9336 3.1050 0.7926 2.1368 0.8088 2.1836 1.9488 2.0607 1.3517 1.7100 0.9786 0.9807 0.8777 1.5123 2.7884 1.2034 2.4215 1.4809 1.3949 5.2125 6.7699 8.6955 11.6047 1.3001 5.5231 3.4412 2.4579 1.5526 1.5450 1.3827 2.7937 1.3334 1.5423 1.3751 1.3463 4.3931 7.9144 12.4234 8.7340 16.3213 16.9737 5.5036 5.5207 5.8141 6.2227 6.2586 6.2573 6.4065 6.2979 6.3953 6.3891 6.3522 6.5115 8.2006 0.8981 1.7412 1.3702 1.2963 0.3192 0.0009 0.6719 0.8256 0.2235 3.4928 5.2735 17.5257 1.8262 1.3399 3.6867 0.0711 1.3530 9.1991 0.9549 14.1908 12.5152 3.4057 18.5736 0.1943 14.4882 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