Gaussian 09 GINC-KIMIK2031 CBGUSER 000299062 EM64L-G09RevD.01 20-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 268.27059999999983 0 1 AuxInfo=1/0/N:15,16,17,18,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34S1S1OONNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s5;s5;s6;s6;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10565.inp" -scrdir="/scratch/" chk=000299062.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 000299062 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 15 15 15 16 16 16 17 17 17 18 18 18 13 14 7 13 8 14 13 15 16 14 17 18 9 11 10 12 10 19 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.6561 1.6561 1.4189 1.3815 1.4189 1.3815 1.3546 1.4808 1.4802 1.3546 1.4808 1.4802 1.3995 1.3995 1.3995 1.3995 1.3964 1.0887 1.0887 1.3964 1.0887 1.0887 1.1035 1.1077 1.1036 1.1107 1.1033 1.1033 1.1036 1.1035 1.1077 1.1033 1.1033 1.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 13 15 14 14 17 3 3 9 4 4 10 7 7 10 8 8 9 7 7 12 8 8 11 1 1 3 2 2 4 5 5 5 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 3 4 5 5 5 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 15 16 16 17 18 18 9 11 11 10 12 12 10 19 19 9 20 20 12 21 21 11 22 22 3 5 5 4 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.4641 116.4605 122.6608 121.3567 115.9825 122.6598 121.357 115.9832 117.8167 117.8128 123.9816 117.8127 117.8173 123.9812 117.9992 120.5841 121.412 117.9996 120.5832 121.4126 117.9994 120.5833 121.4126 117.9995 120.5837 121.4122 120.9686 128.0312 111.0003 120.9678 128.0337 110.9985 110.5653 111.2216 110.5699 107.786 108.8057 107.7872 111.7757 110.3729 110.3773 107.4732 107.4756 109.2605 110.5698 110.5654 111.22 108.8066 107.7876 107.7864 110.3724 110.3769 111.7757 109.2603 107.4741 107.476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 14 14 8 8 15 15 16 16 13 13 13 16 16 16 13 13 13 15 15 15 17 17 18 18 14 14 14 18 18 18 14 14 14 17 17 17 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 7 7 19 19 7 7 21 21 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 7 7 13 13 8 8 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 9 11 1 5 10 12 2 6 1 3 1 3 23 24 25 23 24 25 26 27 28 26 27 28 2 4 2 4 29 30 31 29 30 31 32 33 34 32 33 34 10 19 10 19 12 21 12 21 9 20 9 20 11 22 11 22 8 20 8 20 8 22 8 22 93.4127 -93.4571 0.0248 -179.9627 -93.46 93.4094 0.0278 -179.9809 179.9967 -0.0169 0.0446 -179.969 119.935 0.2208 -119.498 -60.1105 -179.8247 60.4565 0.032 -119.5229 119.5929 -179.9231 60.522 -60.3623 179.9844 -0.0062 0.0312 -179.9594 -119.5431 119.8889 0.1752 60.4125 -60.1555 -179.8693 -119.562 119.5547 -0.0064 60.4818 -60.4015 -179.9625 171.0167 -9.7586 -1.6533 177.5714 -171.0163 9.758 1.654 -177.5718 -171.0176 9.753 1.6532 -177.5763 171.0179 -9.7539 -1.6525 177.5757 -0.0003 179.2224 -179.2183 0.0045 -0.0011 -179.2225 179.218 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 204 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= 11026 NPrTT= 54380 LenC2= 9036 LenP2D= 27863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.09D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00623 0.00623 0.00630 0.00630 0.01087 0.01087 0.01440 0.01442 0.01930 0.01937 0.01963 0.02019 0.02068 0.02105 0.02109 0.02116 0.02122 0.02122 0.02181 0.02200 0.02292 0.02293 0.02588 0.07166 0.07320 0.07320 0.07367 0.07399 0.07404 0.07444 0.07444 0.14969 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16061 0.16136 0.21627 0.22000 0.22987 0.24846 0.24896 0.24897 0.24948 0.25000 0.25000 0.25000 0.25000 0.25000 0.25425 0.29081 0.31250 0.32527 0.32607 0.32721 0.32845 0.33292 0.33293 0.33293 0.33295 0.33318 0.33318 0.33319 0.33368 0.33922 0.34476 0.34542 0.34887 0.34959 0.34959 0.34959 0.35035 0.39990 0.41697 0.41745 0.41810 0.41968 0.42631 0.45461 0.45708 0.45884 0.46451 0.48165 0.48832 0.54055 0.58272 RFO step: Lambda=-1.16627246D-06. 1 2 3 0.00268104 0.00000285 0.00000000 0.00000111 0.00000011 0.00000011 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.22524 3.22525 2.70214 2.67716 2.70215 2.67716 2.59687 2.79094 2.78123 2.59686 2.79094 2.78124 2.66129 2.66128 2.66128 2.66128 2.66613 2.06658 2.06658 2.66613 2.06658 2.06658 2.09186 2.07157 2.09192 2.07910 2.09150 2.09150 2.09192 2.09187 2.07157 2.09149 2.09150 2.07910 2.09201 2.09190 2.15873 2.11252 2.01193 2.15871 2.11254 2.01193 2.07608 2.07598 2.12735 2.07599 2.07608 2.12734 2.07792 2.09152 2.11373 2.07792 2.09150 2.11375 2.07792 2.09150 2.11374 2.07792 2.09152 2.11373 2.15296 2.21891 1.91131 2.15296 2.21894 1.91129 1.91699 1.92267 1.91731 1.90745 1.89179 1.90730 1.90476 1.92102 1.92092 1.90951 1.90958 1.89797 1.91728 1.91702 1.92267 1.89178 1.90732 1.90743 1.92096 1.92096 1.90476 1.89798 1.90954 1.90956 1.61546 -1.61767 0.00010 -3.14084 -1.61766 1.61536 0.00044 -3.14158 -3.14146 -0.00055 0.00071 -3.14156 2.10538 0.00344 -2.09853 -1.03676 -3.13870 1.04251 0.00071 -2.09504 2.09648 -3.14035 1.04708 -1.04457 3.14114 -0.00001 0.00018 -3.14096 -2.09924 2.10467 0.00274 1.04175 -1.03752 -3.13946 -2.09567 2.09586 0.00008 1.04651 -1.04515 -3.14093 3.04773 -0.10064 0.00048 3.13530 -3.04770 0.10062 -0.00044 -3.13531 -3.04782 0.10052 -0.00045 -3.13529 3.04786 -0.10054 0.00049 3.13528 -0.00003 3.13471 -3.13476 -0.00001 -0.00004 -3.13474 3.13474 0.00004 -0.00020 -0.00020 -0.00006 0.00041 -0.00006 0.00042 -0.00012 0.00008 -0.00004 -0.00011 0.00009 -0.00005 0.00006 0.00006 0.00006 0.00006 0.00004 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00003 0.00017 -0.00010 -0.00007 0.00018 -0.00011 -0.00007 0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00005 0.00000 0.00005 -0.00005 -0.00002 0.00007 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00004 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00005 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00008 0.00008 0.00017 0.00001 -0.00008 -0.00008 -0.00017 0.00000 -0.00008 -0.00008 -0.00017 0.00000 0.00008 0.00008 0.00017 0.00000 0.00009 -0.00009 0.00000 0.00000 -0.00009 0.00009 0.00000 -0.00048 -0.00049 -0.00017 0.00117 -0.00016 0.00117 -0.00024 0.00028 -0.00001 -0.00023 0.00029 -0.00001 0.00015 0.00015 0.00015 0.00015 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00009 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00009 -0.00003 -0.00004 -0.00003 0.00025 0.00025 0.00061 -0.00026 -0.00035 0.00066 -0.00030 -0.00036 0.00022 0.00021 -0.00035 0.00018 0.00025 -0.00034 0.00017 -0.00001 -0.00017 0.00017 -0.00001 -0.00017 0.00017 -0.00002 -0.00016 0.00017 -0.00001 -0.00017 -0.00035 0.00013 0.00022 -0.00037 0.00009 0.00028 -0.00001 -0.00004 -0.00001 0.00003 -0.00004 0.00006 -0.00017 -0.00028 -0.00019 0.00022 0.00022 0.00021 -0.00003 0.00001 -0.00003 -0.00004 0.00005 0.00004 -0.00021 -0.00026 -0.00018 0.00021 0.00022 0.00022 -0.00089 0.00009 0.00065 -0.00123 0.00011 -0.00086 -0.00043 0.00080 -0.00100 0.00097 -0.00087 0.00111 -0.00009 -0.00010 -0.00015 -0.00021 -0.00023 -0.00027 -0.00003 -0.00003 0.00001 0.00009 0.00010 0.00013 0.00063 -0.00065 0.00046 -0.00082 -0.00019 -0.00012 -0.00016 -0.00002 0.00005 0.00000 0.00006 0.00009 0.00009 -0.00010 -0.00007 -0.00007 0.00109 0.00033 0.00004 -0.00071 -0.00109 -0.00033 -0.00005 0.00071 -0.00108 -0.00033 -0.00004 0.00071 0.00108 0.00033 0.00004 -0.00070 0.00000 -0.00076 0.00077 0.00000 0.00000 0.00076 -0.00076 -0.00001 -0.00048 -0.00049 -0.00018 0.00121 -0.00017 0.00122 -0.00027 0.00029 0.00002 -0.00026 0.00030 0.00001 0.00015 0.00015 0.00014 0.00015 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00009 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00010 -0.00003 -0.00004 -0.00003 0.00025 0.00024 0.00060 -0.00027 -0.00033 0.00065 -0.00030 -0.00035 0.00023 0.00022 -0.00038 0.00019 0.00026 -0.00037 0.00019 -0.00001 -0.00018 0.00019 -0.00001 -0.00018 0.00019 -0.00002 -0.00018 0.00018 -0.00001 -0.00018 -0.00036 0.00014 0.00021 -0.00037 0.00010 0.00027 -0.00001 -0.00006 -0.00001 0.00006 -0.00006 0.00008 -0.00019 -0.00028 -0.00020 0.00025 0.00024 0.00019 -0.00003 0.00000 -0.00004 -0.00006 0.00007 0.00006 -0.00021 -0.00026 -0.00020 0.00019 0.00025 0.00024 -0.00086 0.00004 0.00064 -0.00123 0.00006 -0.00083 -0.00042 0.00079 -0.00099 0.00096 -0.00086 0.00110 -0.00008 -0.00010 -0.00016 -0.00020 -0.00023 -0.00029 -0.00003 -0.00004 0.00003 0.00009 0.00008 0.00015 0.00063 -0.00065 0.00045 -0.00082 -0.00020 -0.00011 -0.00016 -0.00004 0.00006 0.00000 0.00004 0.00011 0.00009 -0.00012 -0.00005 -0.00007 0.00108 0.00042 0.00012 -0.00055 -0.00109 -0.00042 -0.00012 0.00055 -0.00108 -0.00041 -0.00012 0.00055 0.00107 0.00042 0.00012 -0.00054 0.00000 -0.00067 0.00068 0.00000 0.00000 0.00067 -0.00067 -0.00001 3.22477 3.22476 2.70196 2.67838 2.70197 2.67838 2.59660 2.79123 2.78125 2.59660 2.79124 2.78125 2.66143 2.66143 2.66142 2.66143 2.66615 2.06660 2.06660 2.66615 2.06660 2.06660 2.09185 2.07148 2.09191 2.07907 2.09146 2.09146 2.09190 2.09185 2.07148 2.09146 2.09146 2.07907 2.09226 2.09215 2.15933 2.11226 2.01159 2.15936 2.11224 2.01158 2.07632 2.07619 2.12697 2.07618 2.07634 2.12697 2.07810 2.09151 2.11355 2.07811 2.09148 2.11356 2.07811 2.09148 2.11357 2.07810 2.09151 2.11355 2.15261 2.21905 1.91152 2.15258 2.21904 1.91156 1.91697 1.92261 1.91730 1.90750 1.89173 1.90739 1.90457 1.92074 1.92072 1.90976 1.90982 1.89816 1.91725 1.91702 1.92263 1.89172 1.90739 1.90749 1.92074 1.92070 1.90456 1.89817 1.90979 1.90980 1.61459 -1.61763 0.00075 3.14112 -1.61759 1.61453 0.00001 -3.14079 3.14073 0.00041 -0.00015 -3.14047 2.10530 0.00334 -2.09869 -1.03697 -3.13893 1.04223 0.00068 -2.09509 2.09651 -3.14026 1.04716 -1.04443 -3.14142 -0.00065 0.00064 3.14140 -2.09944 2.10457 0.00257 1.04172 -1.03747 -3.13946 -2.09563 2.09596 0.00017 1.04639 -1.04520 -3.14099 3.04882 -0.10022 0.00061 3.13475 -3.04879 0.10020 -0.00057 -3.13477 -3.04890 0.10011 -0.00057 -3.13474 3.04893 -0.10012 0.00061 3.13474 -0.00003 3.13404 -3.13409 -0.00001 -0.00004 -3.13407 3.13406 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000415 0.000064 0.006730 0.002681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.210584e-06 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 15 15 15 16 16 16 17 17 17 18 18 18 13 14 7 13 8 14 13 15 16 14 17 18 9 11 10 12 10 19 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.7067 1.7067 1.4299 1.4167 1.4299 1.4167 1.3742 1.4769 1.4718 1.3742 1.4769 1.4718 1.4083 1.4083 1.4083 1.4083 1.4109 1.0936 1.0936 1.4109 1.0936 1.0936 1.107 1.0962 1.107 1.1002 1.1068 1.1068 1.107 1.107 1.0962 1.1068 1.1068 1.1002 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 8 13 13 15 14 14 17 3 3 9 4 4 10 7 7 10 8 8 9 7 7 12 8 8 11 1 1 3 2 2 4 5 5 5 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 3 4 5 5 5 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 15 16 16 17 18 18 9 11 11 10 12 12 10 19 19 9 20 20 12 21 21 11 22 22 3 5 5 4 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 119.8635 119.8573 123.6863 121.0388 115.2749 123.685 121.0399 115.2751 118.9509 118.9447 121.8879 118.9455 118.9507 121.8878 119.0559 119.8353 121.1077 119.0562 119.8339 121.1087 119.0562 119.8342 121.1085 119.056 119.835 121.1078 123.3556 127.1342 109.5102 123.3554 127.1358 109.5088 109.8353 110.1606 109.854 109.2887 108.3914 109.2803 109.1346 110.0663 110.0607 109.407 109.4108 108.7459 109.8523 109.837 110.1609 108.3913 109.2813 109.2876 110.0629 110.0632 109.1345 108.7461 109.4088 109.4098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 13 7 7 14 14 8 8 15 15 16 16 13 13 13 16 16 16 13 13 13 15 15 15 17 17 18 18 14 14 14 18 18 18 14 14 14 17 17 17 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 7 7 19 19 7 7 21 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 7 7 13 13 8 8 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 9 11 1 5 10 12 2 6 1 3 1 3 23 24 25 23 24 25 26 27 28 26 27 28 2 4 2 4 29 30 31 29 30 31 32 33 34 32 33 34 10 19 10 19 12 21 12 21 9 20 9 20 11 22 11 22 8 20 8 20 8 22 8 92.5588 -92.6856 0.0059 180.0431 -92.6849 92.5531 0.0251 -179.9993 180.0075 -0.0316 0.0408 -179.9982 120.6294 0.1971 -120.2367 -59.4022 -179.8345 59.7317 0.0406 -120.0372 120.1196 -179.9287 59.9935 -59.8497 -180.0261 -0.0005 0.0105 180.0361 -120.2773 120.5889 0.1568 59.688 -59.4457 -179.8778 -120.0733 120.0837 0.0045 59.9603 -59.8827 -179.9619 174.6223 -5.766 0.0277 179.6395 -174.6204 5.765 -0.0255 -179.6401 -174.6274 5.7596 -0.0259 -179.6389 174.6294 -5.7605 0.0282 179.6383 -0.002 179.6059 -179.6086 -0.0008 -0.0024 -179.6074 179.6071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.27059999999983 AuxInfo=1/0/N:15,16,17,18,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34S1S1OONNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s5;s5;s6;s6;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.701594 0.000000 2.646815 6.203450 0.000000 6.203636 2.646798 5.520975 0.000000 2.709570 7.921233 2.254947 7.663874 0.000000 7.921318 2.709574 7.663794 2.254900 9.717427 0.000000 2.869875 4.867095 1.418883 4.120353 3.559729 6.245724 0.000000 4.867296 2.869761 4.120372 1.418863 6.245825 3.559640 2.710424 0.000000 3.475215 4.476573 2.413498 3.678893 4.382916 5.725682 1.399472 2.396548 0.000000 4.476524 3.475366 3.678941 2.413431 5.725360 4.383371 2.396541 1.399474 1.396424 0.000000 3.475478 4.476326 2.413449 3.678931 4.383557 5.725344 1.399473 2.396546 2.471110 2.838375 0.000000 4.476736 3.475061 3.678907 2.413491 5.725851 4.382934 2.396542 1.399476 2.838378 2.471110 1.396422 0.000000 1.656079 6.566626 1.381490 6.403789 1.354611 8.405571 2.380924 4.986413 3.235256 4.511817 3.235570 4.512044 0.000000 6.566735 1.656075 6.403720 1.381486 8.405589 1.354586 4.986324 2.380857 4.511981 3.235526 4.511722 3.235172 7.082003 0.000000 4.072210 8.806617 2.649197 8.127821 1.480826 10.301154 4.065190 6.746260 4.873699 6.219871 4.874211 6.220269 2.488552 9.051513 0.000000 3.145429 8.785400 3.658683 8.862560 1.480241 10.810915 4.846680 7.448426 5.600281 6.916927 5.600747 6.917307 2.472428 9.470726 2.510888 0.000000 8.806696 4.072180 8.127742 2.649101 10.301144 1.480811 6.746158 4.065076 6.220059 4.873962 6.219889 4.873745 9.051489 2.488505 10.694277 11.511644 0.000000 8.785460 3.145463 8.862462 3.658641 10.810901 1.480236 7.448309 4.846590 6.917095 5.600524 6.916926 5.600324 9.470691 2.472406 11.511641 11.801955 2.510880 0.000000 3.604309 5.236955 2.641205 4.577186 4.235061 6.522329 2.166641 3.399298 1.088732 2.172578 3.447055 3.926443 3.267046 5.348220 4.689919 5.371510 7.005054 7.663723 0.000000 5.236838 3.604741 4.577256 2.641095 6.521803 4.235964 3.399303 2.166639 2.172590 1.088739 3.926447 3.447058 5.347964 3.267590 7.004709 7.663427 4.690460 5.372051 2.531306 0.000000 3.604748 5.236596 2.641113 4.577247 4.236210 6.521821 2.166635 3.399302 3.447051 3.926441 1.088734 2.172584 3.267579 5.347847 4.690836 5.372349 7.004799 7.663469 4.328757 5.014549 0.000000 5.237147 3.604226 4.577205 2.641199 6.522553 4.235179 3.399301 2.166646 3.926450 3.447061 2.172584 1.088739 5.348294 3.266981 7.005325 7.664021 4.690075 5.371689 5.014550 4.328769 2.531309 0.000000 4.704232 9.492463 3.411606 8.801265 2.135117 10.973462 4.790529 7.433978 5.364363 6.739818 5.762649 7.060938 3.209598 9.733311 1.103541 2.793380 11.345544 12.186581 4.966684 7.405887 5.694828 7.912668 0.000000 4.269732 8.342450 2.170074 7.378961 2.146473 9.599668 3.482892 6.045614 4.273956 5.554047 4.276408 5.555929 2.615049 8.404861 1.107698 3.462232 9.877948 10.877184 4.182777 6.348277 4.187148 6.351158 1.786501 0.000000 4.702390 9.488199 3.407316 8.796285 2.135185 10.968448 4.786005 7.429121 5.758550 7.056542 5.359393 6.734756 3.207226 9.728494 1.103554 2.796037 11.340301 12.181812 5.691434 7.908520 4.961689 7.400718 1.794655 1.786525 0.000000 2.619886 8.313252 3.958065 8.714463 2.155127 10.523014 4.912056 7.329367 5.602593 6.828954 5.602495 6.828878 2.600192 9.169430 3.469673 1.110689 11.348674 11.405278 5.415886 7.547713 5.415697 7.547585 3.805550 4.294316 3.806758 0.000000 3.885765 9.465553 4.272365 9.507374 2.132029 11.468047 5.492463 8.098254 6.053798 7.409063 6.411185 7.703834 3.191861 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74101 1.22740 0.97691 1.00961 1.06194 0.85747 1.80533 1.79303 1.79934 0.21039 0.21281 0.21183 0.78119 0.61805 0.69491 0.79283 0.38167 0.79311 0.74101 1.22740 0.97691 1.00961 1.06194 0.85747 1.80536 1.79300 1.79934 0.21038 0.21281 0.21183 0.78153 0.61771 0.69491 0.79370 0.38080 0.79311 1.13225 0.85943 0.93802 0.89650 1.01352 1.14873 1.30409 0.21573 0.31542 0.46654 1.13225 0.85943 0.93802 0.89650 1.01326 1.14900 1.30409 0.21542 0.31572 0.46654 1.15915 0.83121 0.82112 0.65825 0.95417 0.95086 1.18216 0.03216 0.05061 0.40702 1.15915 0.83121 0.82112 0.65824 0.95420 0.95086 1.18216 0.03225 0.05049 0.40701 1.17444 0.81397 0.77438 0.32661 0.73142 0.84028 0.96554 -0.10322 0.19481 -0.11560 1.17444 0.81397 0.77438 0.32662 0.73149 0.84022 0.96554 -0.10309 0.19469 -0.11559 1.17435 0.81407 0.75478 0.52035 0.92795 0.77373 0.93276 0.05192 0.22881 0.13076 1.17435 0.81407 0.75478 0.52038 0.92792 0.77373 0.93278 0.05181 0.22885 0.13086 1.17435 0.81407 0.75479 0.52038 0.92793 0.77372 0.93279 0.05186 0.22880 0.13087 1.17435 0.81407 0.75478 0.52035 0.92794 0.77373 0.93276 0.05186 0.22886 0.13076 1.17451 0.81419 0.79192 0.42049 0.84856 0.88607 0.78940 0.14449 0.12665 0.24173 1.17451 0.81419 0.79192 0.42049 0.84830 0.88635 0.78940 0.14464 0.12649 0.24173 1.17424 0.81439 0.73213 0.70520 0.95415 0.78469 0.95076 0.20404 0.09928 0.20918 1.17426 0.81437 0.73327 0.69276 0.85712 0.87849 0.94965 0.13094 0.15705 0.20563 1.17424 0.81439 0.73213 0.70520 0.95444 0.78441 0.95076 0.20423 0.09908 0.20918 1.17426 0.81437 0.73327 0.69276 0.85670 0.87891 0.94965 0.13069 0.15730 0.20563 0.51355 0.23115 0.51355 0.23116 0.51355 0.23115 0.51355 0.23116 0.51146 0.25862 0.50250 0.21264 0.51146 0.25848 0.49772 0.22883 0.51142 0.25948 0.51143 0.25956 0.51146 0.25850 0.51146 0.25860 0.50250 0.21263 0.51142 0.25950 0.51142 0.25954 0.49772 0.22883 -0.0039 4.8022 -0.0009 4.8022 -65.1551 -131.4047 -114.6051 0.0593 -0.0055 0.0002 38.5666 -27.6831 -10.8835 0.0593 -0.0055 0.0002 -0.2223 99.5481 -0.0144 -0.0221 61.3841 -0.0247 -0.0665 34.3928 -0.0087 0.0116 -7440.6093 -1144.0182 -369.8715 -1.7507 0.3494 -3.7553 0.0050 0.3816 0.0128 -1807.6555 -1681.6699 -268.6300 0.0149 0.1568 -1.2366 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 0 268.27059999999983 AuxInfo=1/0/N:15,16,17,18,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34S1S1OONNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s5;s5;s6;s6;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.953123 0.000000 2.752968 6.409853 0.000000 6.410253 2.752964 5.628973 0.000000 2.762806 8.155394 2.279439 7.801908 0.000000 8.155613 2.762823 7.801795 2.279412 9.890456 0.000000 3.072722 5.097201 1.429911 4.205512 3.622687 6.372304 0.000000 5.097608 3.072575 4.205501 1.429914 6.372414 3.622626 2.778772 0.000000 3.686587 4.690480 2.444885 3.730795 4.468460 5.824715 1.408292 2.429761 0.000000 4.689417 3.688129 3.730833 2.444817 5.824205 4.469170 2.429759 1.408288 1.410858 0.000000 3.688474 4.689150 2.444804 3.730840 4.469489 5.824292 1.408288 2.429759 2.462099 2.837681 0.000000 4.690928 3.686474 3.730780 2.444885 5.825001 4.468629 2.429759 1.408291 2.837685 2.462098 1.410857 0.000000 1.706726 6.781619 1.416694 6.537688 1.374204 8.570855 2.463545 5.116435 3.331489 4.616121 3.332407 4.616795 0.000000 6.781840 1.706728 6.537524 1.416691 8.570829 1.374199 5.116269 2.463467 4.616666 3.332328 4.615953 3.331358 7.236361 0.000000 4.134963 9.032862 2.668624 8.252690 1.476901 10.456372 4.089311 6.843104 4.920724 6.284821 4.920998 6.285030 2.514170 9.204358 0.000000 3.164963 9.028827 3.678798 9.008076 1.471764 10.998287 4.923880 7.590901 5.704006 7.034351 5.705396 7.035490 2.477944 9.646633 2.490675 0.000000 9.033153 4.134962 8.252679 2.668557 10.456440 1.476900 6.843097 4.089258 6.284794 4.920676 6.285033 4.920977 9.204465 2.514150 10.834202 11.676294 0.000000 9.028968 3.165023 9.007907 3.678788 10.998239 1.471768 7.590735 4.923819 7.035031 5.704914 7.034521 5.704302 9.646598 2.477956 11.676188 12.011143 2.490679 0.000000 3.806249 5.443735 2.664032 4.625892 4.320325 6.618680 2.170631 3.431048 1.093588 2.186487 3.445060 3.931060 3.360531 5.448839 4.732690 5.479078 7.065829 7.781874 0.000000 5.441953 3.809108 4.625963 2.663892 6.617852 4.321674 3.431054 2.170612 2.186497 1.093588 3.931055 3.445049 5.447965 3.362088 7.065875 7.780731 4.732599 5.480825 2.540874 0.000000 3.809460 5.441731 2.663882 4.625964 4.322182 6.618038 2.170615 3.431052 3.445052 3.931055 1.093588 2.186494 3.362118 5.447787 4.733170 5.481610 7.066215 7.781078 4.334706 5.024506 0.000000 5.444232 3.806293 4.625877 2.664021 6.619072 4.320707 3.431047 2.170627 3.931059 3.445057 2.186487 1.093588 5.448958 3.360409 7.066191 7.782529 4.733170 5.479719 5.024512 4.334700 2.540873 0.000000 4.754685 9.721983 3.436124 8.932772 2.125112 11.134607 4.819180 7.535705 5.418446 6.811762 5.811688 7.128547 3.231370 9.891792 1.106966 2.756736 11.492736 12.356367 5.016519 7.473590 5.739357 7.976791 0.000000 4.326002 8.546098 2.164703 7.486787 2.121073 9.734072 3.465914 6.113055 4.281287 5.586041 4.282766 5.587162 2.619418 8.537829 1.096227 3.425652 10.003383 11.015439 4.181448 6.377355 4.184092 6.379075 1.796881 0.000000 4.753425 9.717726 3.432548 8.928699 2.125372 11.130348 4.815383 7.531680 5.808434 7.125043 5.414089 6.807393 3.229429 9.887522 1.106998 2.759530 11.488667 12.352103 5.736821 7.973591 5.011925 7.469025 1.795568 1.796815 0.000000 2.569234 8.521463 3.931758 8.825029 2.106682 10.682486 4.962023 7.445616 5.681879 6.923113 5.683108 6.924141 2.544712 9.312427 3.421498 1.100214 11.482597 11.593267 5.502504 7.645560 5.504725 7.647182 3.748549 4.221691 3.749924 0.000000 3.910057 9.713293 4.289465 9.651285 2.123398 11.655428 5.562679 8.236709 6.155067 7.524619 6.506460 7.814679 3.201017 10.312249 2.763412 1.106774 12.308694 12.677866 5.741832 8.167580 6.387607 8.633797 2.566728 3.754141 3.137211 1.801288 0.000000 3.911389 9.714063 4.289636 9.652556 2.123327 11.656671 5.563345 8.237835 6.505758 7.814446 6.157460 7.526962 3.201430 10.313332 2.762234 1.106772 12.310201 12.679098 6.385583 8.632874 5.745462 8.170765 3.131195 3.754729 2.568492 1.801328 1.799227 0.000000 9.717967 4.753423 8.928741 3.432706 11.130358 2.125347 7.531743 4.815465 6.807239 5.413886 7.125318 5.808765 9.887651 3.229616 11.488614 12.352066 1.106995 2.759176 7.468727 5.011472 7.973977 5.737352 12.073821 10.647041 12.202786 12.161146 12.917554 13.043740 0.000000 9.722316 4.754702 8.932728 3.435839 11.134744 2.125134 7.535648 4.818999 7.128261 5.811296 6.811906 5.418584 9.891885 3.231150 11.492808 12.356620 1.106969 2.757096 7.976398 5.738743 7.473881 5.016879 12.210555 10.651533 12.073954 12.165566 13.046625 12.923976 1.795568 0.000000 8.546447 4.325981 7.486836 2.164625 9.734184 2.121078 6.113114 3.465874 5.586942 4.282417 5.586348 4.281628 8.537991 2.619394 10.003420 11.015585 1.096230 3.425662 6.378715 4.183444 6.377808 4.182045 10.651503 9.125391 10.647121 10.909505 11.630887 11.632041 1.796826 1.796874 0.000000 9.714289 3.910666 9.651838 4.289682 11.656256 2.123356 8.237215 5.563075 7.814746 6.506386 7.525530 6.156021 10.313000 3.201195 12.309440 12.678848 2.763112 1.106771 8.633626 6.387082 8.168764 5.743195 13.047179 11.631550 12.918500 12.268992 13.401989 13.281951 3.136227 2.566785 3.754110 0.000000 9.713347 3.910899 9.651686 4.289370 11.655754 2.123362 8.237019 5.562819 7.525771 6.156318 7.814112 6.505654 10.312520 3.201261 12.309256 12.678118 2.762529 1.106774 8.169279 5.743940 8.632763 6.385966 12.922824 11.631100 13.042983 12.268224 13.279879 13.402482 2.568422 3.132174 3.754766 1.799229 0.000000 8.521536 2.569314 8.824788 3.931768 10.682383 2.106684 7.445380 4.961959 6.923776 5.682792 6.923072 5.681960 9.312327 2.544733 11.482439 11.593218 3.421501 1.100214 7.646706 5.504282 7.645600 5.502781 12.165316 10.909304 12.161082 11.089103 12.268005 12.269114 3.749820 3.748657 4.221699 1.801305 1.801319 0.000000 1.0205124 0.1265840 0.1177690 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= 213 213 213 213 213 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 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= 11026 NPrTT= 54380 LenC2= 8940 LenP2D= 27519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1521.59331963004 -1521.65301442427 -0.059694794238 -1521.78841240740 -0.135397983122 -1521.77822994065 0.010182466751 -1521.81990972781 -0.041679787164 -1521.82687971341 -0.006969985604 -1521.82700085270 -0.000121139285 -1521.82701993435 -0.000019081656 -1521.82702499024 -0.000005055882 -1521.82702792292 -0.000002932682 -1521.82702864910 -0.000000726180 -1521.82702862249 0.000000026602 -1521.82702878543 -0.000000162939 -1521.82702880321 -0.000000017777 -1521.82702880382 -0.000000000613 -1521.82702880389 -0.000000000070 -1521.82702880392 -0.000000000025 -1521.82702880 17 1.516908281163e+03 -6.642843728299e+03 2.075632371557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53738862e-03 1.88931438e+00 -3.35712833e-04 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008535797 -0.039135565 0.000004653 -0.008465677 -0.039156683 0.000007034 0.001657075 0.017036329 0.000010600 -0.001688547 0.017037038 0.000001363 -0.020132776 0.002734415 0.000005342 0.020147788 0.002760120 0.000000679 -0.003648924 0.008356919 0.000008852 0.003617145 0.008369061 -0.000003607 -0.002441415 -0.000040415 -0.001032491 0.002440763 -0.000030897 -0.001034978 -0.002439781 -0.000040184 0.001033923 0.002444582 -0.000031547 0.001033509 -0.008079432 0.004940652 -0.000025919 0.008057733 0.004955253 -0.000012968 0.004554706 0.004857857 -0.000026698 0.002696060 -0.004325196 -0.000009687 -0.004561504 0.004856060 0.000026285 -0.002685931 -0.004329623 0.000016858 -0.002567849 0.000944397 -0.001783749 0.002563017 0.000945228 -0.001779427 -0.002566102 0.000944536 0.001782578 0.002563947 0.000944981 0.001779465 -0.002222950 -0.001428814 -0.001412024 -0.003025954 -0.007122170 0.000023327 -0.002218852 -0.001394992 0.001432835 0.003347247 0.008733167 -0.000006238 -0.001698579 0.002448359 -0.001284824 -0.001697418 0.002460917 0.001286575 0.002222613 -0.001394191 -0.001431659 0.002226917 -0.001419788 0.001412436 0.003042800 -0.007114602 -0.000019131 0.001695175 0.002452549 0.001283442 0.001692086 0.002459526 -0.001289076 -0.003363761 0.008727303 0.000002719 0.039156683 0.007377359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1521.83998982282 -1521.84006886540 -0.000079042582 -1521.84006438209 0.000004483311 -1521.84007013911 -0.000005757018 -1521.84009507606 -0.000024936951 -1521.84009538764 -0.000000311579 -1521.84009523844 0.000000149198 -1521.84009584951 -0.000000611068 -1521.84009586420 -0.000000014692 -1521.84009586479 -0.000000000589 -1521.84009586487 -0.000000000084 -1521.84009586494 -0.000000000067 -1521.84009586 12 1.516223010285e+03 -6.584989944248e+03 2.047013479012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.027092 -88.027092 -18.811964 -18.811961 -14.052119 -14.052118 -10.023249 -10.023245 -9.971831 -9.971809 -9.935781 -9.935780 -9.930117 -9.930115 -9.916818 -9.916777 -9.916486 -9.916483 -7.629162 -7.629157 -5.653216 -5.653216 -5.644914 -5.644913 -5.640051 -5.640048 -0.997222 -0.996763 -0.882684 -0.882065 -0.786509 -0.712949 -0.697649 -0.690458 -0.681916 -0.668095 -0.650043 -0.620873 -0.617025 -0.574352 -0.569467 -0.526936 -0.509597 -0.482971 -0.480672 -0.445705 -0.433336 -0.429979 -0.429491 -0.427643 -0.419300 -0.409349 -0.388556 -0.387282 -0.371837 -0.366280 -0.366240 -0.363613 -0.359768 -0.353939 -0.349521 -0.348736 -0.337244 -0.334590 -0.316595 -0.313935 -0.290167 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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0.81421 0.78896 0.45775 0.82177 0.86417 0.77235 0.14309 0.11651 0.24307 1.17465 0.81421 0.78896 0.45775 0.82151 0.86444 0.77236 0.14321 0.11636 0.24307 1.17425 0.81438 0.73390 0.70234 0.95799 0.78412 0.94885 0.20335 0.09388 0.20556 1.17426 0.81436 0.73504 0.69135 0.85502 0.88663 0.94724 0.12349 0.15288 0.20418 1.17425 0.81438 0.73390 0.70234 0.95828 0.78384 0.94885 0.20354 0.09369 0.20556 1.17426 0.81436 0.73504 0.69136 0.85460 0.88704 0.94725 0.12324 0.15313 0.20418 0.51128 0.23713 0.51128 0.23715 0.51128 0.23715 0.51128 0.23713 0.51014 0.26170 0.50687 0.20584 0.51012 0.26157 0.50150 0.22732 0.51014 0.26294 0.51015 0.26301 0.51012 0.26159 0.51014 0.26169 0.50687 0.20584 0.51014 0.26296 0.51014 0.26300 0.50150 0.22732 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 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.008129 0.008131 -0.319016 -0.319009 -0.050422 -0.050425 0.422034 0.421974 -0.316380 -0.316567 -0.316590 -0.316362 -0.196541 -0.196523 -0.618615 -0.584452 -0.618619 -0.584452 0.251585 0.251569 0.251572 0.251586 0.228158 0.287283 0.228312 0.271180 0.226923 0.226840 0.228291 0.228177 0.287287 0.226901 0.226862 0.271180 0.00000 -1.71636905e-03 2.06587301e+00 -8.95559643e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0044 5.2509 -0.0023 5.2509 -64.4519 -132.8014 -115.1021 0.0604 -0.0210 0.0036 39.6666 -28.6829 -10.9837 0.0604 -0.0210 0.0036 -0.2492 111.5743 -0.0525 -0.0059 74.3840 -0.0702 -0.0701 39.4133 -0.0276 0.0178 -7679.1090 -1242.4811 -370.4216 -1.6814 -0.2387 -4.0347 0.0242 -0.0836 0.0298 -1928.5743 -1753.0678 -284.5508 0.0577 -0.0422 -1.3004 0 -1521.8400959 7.0E-9 1.211E-4 29.4911323,-21.3250516,-8.1660807,0.0449203,-0.0156083,0.0026522 C01 [X(C12H16N2O2S2)] -0.0017164 2.065873 -0.0008956 @ -0.000063843 0.000191548 0.000022483 0.000066122 0.000194217 0.000013394 0.000331517 0.000266019 0.000026769 -0.000339797 0.000264512 0.000001098 0.000192803 -0.000024547 0.000017973 -0.000187912 -0.000028885 0.000006097 -0.000181828 0.000063226 0.000001794 0.000179333 0.000062436 0.000012462 0.000019356 0.000021777 -0.000031369 -0.000017582 0.000026168 -0.000031357 0.000020697 0.000026391 0.000031299 -0.000021485 0.000020823 0.000030774 -0.000340922 -0.000550525 -0.000080408 0.000341038 -0.000550690 -0.000041339 -0.000105174 0.000050581 0.000004435 -0.000042676 -0.000008941 0.000010282 0.000107523 0.000052953 0.000002287 0.000040497 -0.000008292 0.000007509 0.000004490 -0.000032361 -0.000008162 -0.000003754 -0.000032480 -0.000008207 0.000003421 -0.000032449 0.000007924 -0.000004063 -0.000032239 0.000008076 0.000010219 0.000001517 0.000000670 -0.000015186 -0.000000170 -0.000000721 0.000007101 0.000000372 -0.000002255 0.000016047 0.000001977 0.000000431 0.000036831 0.000016525 -0.000005561 0.000032408 0.000011730 0.000004050 -0.000008265 -0.000000970 0.000001912 -0.000008038 0.000002142 -0.000001282 0.000018162 -0.000000945 -0.000000080 -0.000033560 0.000012336 0.000004436 -0.000036361 0.000014885 -0.000005063 -0.000017120 0.000001362 -0.000000349 268.27059999999983 AuxInfo=1/0/N:15,16,17,18,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34S1S1OONNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s5;s5;s6;s6;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000299062 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.27059999999983 0 1 AuxInfo=1/0/N:15,16,17,18,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34S1S1OONNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s5;s5;s6;s6;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12811.inp" -scrdir="/scratch/" chk=000299062-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 000299062 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000551 0.000121 0.005842 0.002744 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.661579e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1499.9133471641 228 520 228 75 75 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 0 268.27059999999983 AuxInfo=1/0/N:15,16,17,18,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34S1S1OONNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s5;s5;s6;s6;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.953122 0.000000 2.752968 6.409853 0.000000 6.410252 2.752965 5.628973 0.000000 2.762806 8.155393 2.279439 7.801908 0.000000 8.155612 2.762823 7.801795 2.279413 9.890456 0.000000 3.072721 5.097201 1.429911 4.205512 3.622687 6.372304 0.000000 5.097607 3.072575 4.205501 1.429914 6.372414 3.622626 2.778772 0.000000 3.686586 4.690480 2.444884 3.730795 4.468459 5.824715 1.408291 2.429760 0.000000 4.689416 3.688130 3.730833 2.444817 5.824204 4.469170 2.429759 1.408288 1.410858 0.000000 3.688474 4.689150 2.444804 3.730839 4.469489 5.824292 1.408289 2.429760 2.462099 2.837681 0.000000 4.690928 3.686474 3.730780 2.444885 5.825001 4.468629 2.429759 1.408291 2.837685 2.462097 1.410857 0.000000 1.706726 6.781619 1.416694 6.537688 1.374203 8.570855 2.463545 5.116435 3.331489 4.616121 3.332407 4.616795 0.000000 6.781840 1.706729 6.537524 1.416692 8.570829 1.374199 5.116269 2.463467 4.616666 3.332329 4.615953 3.331358 7.236361 0.000000 4.134963 9.032862 2.668624 8.252690 1.476902 10.456372 4.089311 6.843104 4.920724 6.284821 4.920998 6.285030 2.514170 9.204358 0.000000 3.164963 9.028827 3.678799 9.008076 1.471765 10.998287 4.923880 7.590902 5.704006 7.034351 5.705396 7.035490 2.477944 9.646634 2.490675 0.000000 9.033152 4.134963 8.252679 2.668558 10.456440 1.476900 6.843098 4.089258 6.284794 4.920676 6.285033 4.920977 9.204465 2.514150 10.834202 11.676294 0.000000 9.028968 3.165024 9.007907 3.678788 10.998239 1.471768 7.590736 4.923820 7.035031 5.704915 7.034521 5.704303 9.646599 2.477956 11.676189 12.011144 2.490679 0.000000 3.806249 5.443735 2.664032 4.625892 4.320325 6.618680 2.170631 3.431048 1.093589 2.186487 3.445061 3.931060 3.360532 5.448839 4.732690 5.479079 7.065829 7.781874 0.000000 5.441952 3.809109 4.625963 2.663892 6.617852 4.321675 3.431054 2.170612 2.186497 1.093588 3.931055 3.445049 5.447965 3.362088 7.065875 7.780732 4.732599 5.480825 2.540874 0.000000 3.809459 5.441730 2.663883 4.625964 4.322182 6.618037 2.170615 3.431052 3.445051 3.931054 1.093587 2.186494 3.362118 5.447787 4.733170 5.481610 7.066215 7.781077 4.334706 5.024506 0.000000 5.444231 3.806293 4.625877 2.664020 6.619072 4.320706 3.431047 2.170627 3.931059 3.445057 2.186487 1.093588 5.448958 3.360409 7.066191 7.782529 4.733171 5.479719 5.024512 4.334700 2.540872 0.000000 4.754685 9.721983 3.436124 8.932772 2.125112 11.134607 4.819180 7.535705 5.418445 6.811762 5.811688 7.128546 3.231370 9.891792 1.106966 2.756737 11.492736 12.356368 5.016519 7.473590 5.739358 7.976791 0.000000 4.326002 8.546098 2.164703 7.486787 2.121073 9.734072 3.465914 6.113055 4.281287 5.586040 4.282766 5.587162 2.619417 8.537830 1.096226 3.425652 10.003383 11.015439 4.181449 6.377355 4.184092 6.379075 1.796881 0.000000 4.753425 9.717725 3.432549 8.928698 2.125373 11.130348 4.815383 7.531680 5.808434 7.125042 5.414089 6.807393 3.229429 9.887522 1.106997 2.759530 11.488668 12.352103 5.736821 7.973591 5.011926 7.469025 1.795569 1.796814 0.000000 2.569234 8.521463 3.931758 8.825029 2.106682 10.682485 4.962023 7.445616 5.681878 6.923113 5.683108 6.924141 2.544712 9.312427 3.421498 1.100214 11.482597 11.593267 5.502504 7.645559 5.504725 7.647182 3.748549 4.221691 3.749924 0.000000 3.910058 9.713293 4.289465 9.651286 2.123398 11.655428 5.562679 8.236710 6.155067 7.524619 6.506460 7.814680 3.201017 10.312250 2.763412 1.106774 12.308695 12.677866 5.741833 8.167580 6.387608 8.633798 2.566728 3.754141 3.137211 1.801289 0.000000 3.911389 9.714063 4.289637 9.652557 2.123327 11.656671 5.563346 8.237835 6.505758 7.814446 6.157460 7.526962 3.201430 10.313332 2.762234 1.106772 12.310202 12.679099 6.385584 8.632874 5.745462 8.170765 3.131195 3.754729 2.568492 1.801329 1.799228 0.000000 9.717967 4.753423 8.928740 3.432706 11.130358 2.125347 7.531743 4.815464 6.807239 5.413886 7.125318 5.808765 9.887651 3.229615 11.488614 12.352067 1.106995 2.759176 7.468727 5.011472 7.973977 5.737352 12.073821 10.647041 12.202786 12.161146 12.917554 13.043740 0.000000 9.722315 4.754702 8.932728 3.435839 11.134744 2.125134 7.535648 4.818999 7.128261 5.811296 6.811905 5.418584 9.891885 3.231149 11.492808 12.356620 1.106969 2.757095 7.976398 5.738743 7.473880 5.016879 12.210555 10.651534 12.073954 12.165566 13.046626 12.923976 1.795568 0.000000 8.546447 4.325982 7.486836 2.164625 9.734184 2.121079 6.113114 3.465874 5.586943 4.282417 5.586348 4.281628 8.537991 2.619395 10.003420 11.015586 1.096230 3.425662 6.378715 4.183445 6.377808 4.182045 10.651503 9.125392 10.647121 10.909505 11.630888 11.632041 1.796826 1.796874 0.000000 9.714289 3.910666 9.651838 4.289682 11.656256 2.123356 8.237215 5.563075 7.814746 6.506386 7.525531 6.156021 10.313000 3.201195 12.309440 12.678848 2.763112 1.106771 8.633627 6.387082 8.168764 5.743195 13.047179 11.631550 12.918500 12.268992 13.401990 13.281952 3.136227 2.566785 3.754110 0.000000 9.713347 3.910900 9.651686 4.289371 11.655754 2.123363 8.237020 5.562820 7.525772 6.156318 7.814113 6.505655 10.312521 3.201261 12.309257 12.678119 2.762528 1.106774 8.169280 5.743941 8.632763 6.385966 12.922824 11.631101 13.042983 12.268224 13.279880 13.402483 2.568422 3.132175 3.754766 1.799229 0.000000 8.521535 2.569315 8.824788 3.931768 10.682382 2.106684 7.445380 4.961959 6.923776 5.682792 6.923072 5.681960 9.312327 2.544733 11.482439 11.593218 3.421501 1.100215 7.646706 5.504282 7.645600 5.502782 12.165316 10.909304 12.161082 11.089102 12.268005 12.269114 3.749820 3.748658 4.221699 1.801306 1.801319 0.000000 C12H16N2O2S2 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 0 268.27059999999983 AuxInfo=1/0/N:15,16,17,18,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34S1S1OONNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s5;s5;s6;s6;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0205124 0.1265840 0.1177690 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= 11026 NPrTT= 54380 LenC2= 8940 LenP2D= 27519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1521.59951368816 -1521.64007831343 -0.040564625268 -1521.77687663557 -0.136798322143 -1521.75218912016 0.024687515412 -1521.83226846819 -0.080079348029 -1521.83961714887 -0.007348680678 -1521.83999618242 -0.000379033548 -1521.84005467942 -0.000058497007 -1521.84006936162 -0.000014682194 -1521.84009505323 -0.000025691611 -1521.84009546689 -0.000000413659 -1521.84009559039 -0.000000123503 -1521.84009580169 -0.000000211299 -1521.84009588579 -0.000000084102 -1521.84009588669 -0.000000000903 -1521.84009588679 -0.000000000095 -1521.84009588678 0.000000000012 -1521.84009589 17 1.516223008110e+03 -6.584989907870e+03 2.047013456710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789277. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.46D+02 9.83D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.00D+02 3.37D+00. 102 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.04D+00 1.06D-01. 102 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.12D-03 4.06D-03. 77 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.32D-07 4.07D-05. 16 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.60D-11 3.27D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.71D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.434 0.002 159.790 0.032 -0.003 130.018 435.213 0.010 343.150 0.100 -0.015 248.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1973.700S 2018-04-20T12:44:38.000+02:00 -88.02709 -88.02709 -18.81196 -18.81196 -14.05212 -14.05212 -10.02325 -10.02325 -9.97183 -9.97181 -9.93578 -9.93578 -9.93012 -9.93011 -9.91682 -9.91678 -9.91649 -9.91648 -7.62916 -7.62916 -5.65322 -5.65322 -5.64491 -5.64491 -5.64005 -5.64005 -0.99722 -0.99676 -0.88268 -0.88206 -0.78651 -0.71295 -0.69765 -0.69046 -0.68192 -0.66810 -0.65004 -0.62087 -0.61702 -0.57435 -0.56947 -0.52694 -0.50960 -0.48297 -0.48067 -0.44571 -0.43334 -0.42998 -0.42949 -0.42764 -0.41930 -0.40935 -0.38856 -0.38728 -0.37184 -0.36628 -0.36624 -0.36361 -0.35977 -0.35394 -0.34952 -0.34874 -0.33724 -0.33459 -0.31660 -0.31393 -0.29017 -0.24261 -0.24149 -0.23444 -0.21940 -0.18737 -0.18651 -0.17528 -0.17425 -0.04607 -0.04353 -0.03945 -0.03836 0.05246 0.05280 0.06641 0.06725 0.07358 0.08250 0.09329 0.09342 0.09798 0.09979 0.12048 0.13060 0.13295 0.14193 0.14414 0.14556 0.14778 0.16227 0.16292 0.16376 0.16502 0.17129 0.17256 0.17895 0.19484 0.20041 0.20400 0.20838 0.21155 0.21583 0.21839 0.22712 0.24697 0.27004 0.27142 0.27173 0.27521 0.28244 0.28617 0.30272 0.30711 0.30738 0.31412 0.32593 0.32666 0.33173 0.34165 0.34435 0.34904 0.37191 0.37440 0.37869 0.38171 0.38479 0.39566 0.41246 0.41916 0.42540 0.42733 0.43652 0.45143 0.45651 0.46133 0.48513 0.49520 0.51357 0.55714 0.55802 0.56349 0.58898 0.60988 0.61205 0.61414 0.62837 0.63430 0.63453 0.66004 0.66521 0.67537 0.69670 0.71110 0.72113 0.72546 0.75965 0.78335 0.79908 0.84178 0.84384 0.85338 0.85766 0.87811 0.89076 0.91476 0.91826 0.93787 0.94905 0.96752 0.98117 0.98323 1.00353 1.01044 1.02842 1.03129 1.04358 1.06316 1.10186 1.10420 1.10582 1.12148 1.13136 1.14228 1.17286 1.18952 1.21899 1.22939 1.27686 1.27937 1.33652 1.35385 1.35616 1.47397 1.69493 1.79131 5.15883 5.16443 5.20731 5.20808 5.20941 5.23010 7.38917 7.41297 22.27771 22.37445 22.37997 22.48617 22.51990 22.52841 22.56978 22.57587 22.57801 22.61538 22.68195 22.76647 31.45706 31.46021 41.52475 41.55410 191.62407 191.64990 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 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.008125 0.008134 -0.319016 -0.319008 -0.050422 -0.050424 0.422031 0.421976 -0.316380 -0.316566 -0.316590 -0.316362 -0.196535 -0.196530 -0.618615 -0.584452 -0.618619 -0.584452 0.251585 0.251569 0.251572 0.251585 0.228158 0.287283 0.228312 0.271180 0.226922 0.226840 0.228292 0.228177 0.287287 0.226901 0.226863 0.271180 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 S S O O N N C C C C C C C C C C C C 0.008125 0.008134 -0.319016 -0.319008 -0.050422 -0.050424 0.422031 0.421976 -0.064795 -0.064998 -0.065018 -0.064776 -0.196535 -0.196530 0.125137 0.140491 0.125136 0.140491 0.00000 -1.37705113e-04 -2.06587589e+00 -8.95666580e-04 2.83433904e+02 1.96971751e-03 1.59790419e+02 3.20507274e-02 -3.46507310e-03 1.30017769e+02 -33.5566 -20.6683 -10.7949 -6.1672 -0.0022 -0.0022 -0.0011 9.6240 28.7431 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 -33.4817 -20.6334 28.4213 34.2598 40.9403 63.1125 63.9779 79.4028 79.4656 82.5274 98.9543 101.1044 166.0487 181.9914 247.2784 250.6741 260.5236 310.1975 314.6273 329.8112 368.6886 413.7421 414.7476 418.9405 439.8663 453.1018 502.5145 509.8834 579.0836 579.7449 607.5253 612.4374 627.8780 642.0302 713.8205 782.2177 812.8379 833.0661 835.3156 937.7230 940.7219 945.2141 956.6224 1002.3826 1052.1931 1052.5790 1062.5370 1065.3917 1091.3971 1091.4927 1094.9678 1145.8003 1145.8124 1149.3944 1153.4850 1154.0141 1157.3857 1199.6340 1251.1268 1254.6471 1279.5901 1379.0767 1401.0100 1401.9266 1402.0230 1418.9925 1419.0955 1449.4150 1451.0832 1466.2953 1466.4541 1475.7434 1475.7750 1480.8654 1487.1502 1487.2624 1527.8232 1527.9246 1606.2724 1606.9569 2967.3351 2967.3777 2974.2674 2974.6485 3043.2130 3043.2432 3048.6079 3048.6277 3111.0448 3111.0508 3157.9626 3157.9974 3161.4390 3161.7208 3179.1759 3183.2301 4.1488 6.3512 3.9477 6.4611 4.3658 1.0749 1.1147 1.1952 1.1917 8.1050 2.6924 2.6974 7.0483 5.3990 2.7370 2.6830 5.0304 7.3265 4.6729 9.8715 3.1854 2.9317 2.9282 4.8902 3.9368 4.0050 4.3517 4.2556 11.0414 11.1604 4.4507 8.9844 7.2815 6.5524 4.3234 6.0564 1.2455 6.2461 1.6896 2.7158 3.9229 1.6014 1.3636 2.7205 1.3973 1.3840 9.9279 9.1939 1.2196 1.2177 1.2617 1.3746 1.3745 2.5734 1.8046 2.1014 1.2501 6.4337 5.6580 6.3215 1.2566 7.8735 1.7324 3.7319 1.7006 1.1369 1.1381 1.2310 1.2185 1.0578 1.0579 1.0431 1.0431 2.4637 1.0443 1.0444 1.7244 1.7296 6.6232 8.2564 1.0358 1.0358 1.0378 1.0377 1.1015 1.1014 1.1018 1.1018 1.0984 1.0984 1.0952 1.0952 1.0891 1.0887 1.0978 1.0984 0.0027 0.0016 0.0019 0.0045 0.0043 0.0025 0.0027 0.0044 0.0044 0.0325 0.0155 0.0162 0.1145 0.1054 0.0986 0.0993 0.2012 0.4154 0.2725 0.6326 0.2551 0.2957 0.2968 0.5057 0.4488 0.4844 0.6474 0.6519 2.1815 2.2101 0.9678 1.9855 1.6913 1.5913 1.2979 2.1833 0.4848 2.5540 0.6946 1.4070 2.0454 0.8429 0.7352 1.6105 0.9115 0.9035 6.6038 6.1485 0.8559 0.8548 0.8913 1.0632 1.0632 2.0031 1.4147 1.6488 0.9867 5.4552 5.2181 5.8629 1.2123 8.8226 2.0034 4.3215 1.9695 1.3487 1.3503 1.5236 1.5116 1.3400 1.3404 1.3384 1.3385 3.1832 1.3608 1.3611 2.3716 2.3790 10.0682 12.5618 5.3734 5.3737 5.4090 5.4102 6.0101 6.0102 6.0332 6.0333 6.2636 6.2636 6.4351 6.4352 6.4134 6.4119 6.5373 6.5578 0.0551 0.0000 5.3361 1.9020 0.0000 0.1839 0.0004 0.0102 0.0758 2.2540 0.2305 0.0000 0.0596 3.9062 14.8689 0.0000 3.4842 8.6988 1.6747 3.6785 4.4711 0.0000 4.2579 0.0001 1.3195 31.9675 0.0993 1.6900 0.0000 2.1575 3.6906 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