Gaussian 09 GINC-KIMIK2153 CBGUSER 000113651 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.2027999999999 0 1 AuxInfo=1/0/N:15,13,14,6,5,11,12,8,7,10,9,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,14.2/rA:32SNN2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3s4;s3;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s11;s12;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30130.inp" -scrdir="/scratch/" chk=000113651.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000113651 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 32 14 14 14 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 1 31.9720718 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 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 1.0078250 0 2 2 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 7 9 8 24 25 9 10 9 31 32 6 7 16 17 8 18 19 20 21 22 23 11 12 13 26 14 27 15 28 15 29 30 1.8157 1.7731 1.458 1.0191 1.0192 1.2983 1.4047 1.3725 1.0142 1.0139 1.5317 1.5263 1.0974 1.0975 1.5277 1.0975 1.0973 1.0944 1.0952 1.0953 1.0956 1.3919 1.3919 1.3949 1.0868 1.3949 1.0869 1.3949 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 24 9 9 9 31 6 6 6 7 7 16 5 5 5 8 8 18 1 1 1 5 5 20 2 2 2 6 6 22 1 1 3 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 24 25 25 10 31 32 32 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 3 4 4 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 101.0157 109.3603 109.698 106.2779 118.3494 121.0507 121.631 117.2755 110.9504 109.1516 109.159 110.1383 109.9605 107.4031 111.2025 109.4909 109.3499 109.6845 109.9088 107.113 110.6796 109.6039 108.6624 109.5438 110.2471 108.0558 110.3136 109.0463 109.3156 110.132 110.2399 107.7419 118.0968 112.4773 129.4207 119.7889 119.7805 120.4305 119.7743 120.7558 119.4697 119.7881 120.7347 119.4771 120.0137 119.993 119.9933 120.0013 119.9981 120.0006 119.9921 120.0044 120.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 24 24 24 25 25 25 10 10 9 9 31 31 32 32 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 12 12 3 3 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 9 9 8 8 8 8 8 8 9 9 10 10 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 20 21 3 4 6 22 23 6 22 23 1 4 11 12 1 3 1 3 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 -178.6134 60.4557 -57.4207 120.0106 -60.7437 176.8875 -62.0439 55.5118 60.6968 -178.2346 -60.6789 -0.8977 -179.9953 90.0037 -89.8539 -179.7292 -0.5906 -2.1742 176.9643 -178.5506 -57.1806 59.8925 59.9005 -178.7295 -61.6564 -57.2187 64.1513 -178.7756 179.9526 -59.0809 59.7019 -59.0788 61.8877 -179.3295 59.0928 -179.9407 -61.1579 -179.6261 59.9549 -58.8014 59.1171 -61.3019 179.9418 -58.3959 -178.8149 62.4288 -179.8729 0.2595 -0.0162 -179.8838 179.8854 -0.2088 0.0287 179.9345 -0.005 -179.9805 179.8644 -0.1111 -0.0201 179.9864 -179.9271 0.0794 0.0134 -179.9944 179.9889 -0.0189 -0.0008 -179.993 179.9926 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7288 LenP2D= 23209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.99D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00279 0.00363 0.00401 0.00449 0.00654 0.01309 0.01741 0.02129 0.02154 0.02156 0.02157 0.02163 0.02168 0.02176 0.02194 0.02231 0.02465 0.02761 0.03200 0.03572 0.03643 0.04446 0.04824 0.04846 0.04926 0.05227 0.05345 0.05688 0.08187 0.08302 0.09169 0.10807 0.12072 0.12210 0.12707 0.13564 0.14658 0.15101 0.15939 0.15994 0.15999 0.16000 0.16008 0.16081 0.16135 0.16910 0.21089 0.21871 0.21982 0.22007 0.22091 0.22307 0.23495 0.24587 0.25134 0.25425 0.26515 0.29247 0.29651 0.30092 0.33320 0.33956 0.33966 0.33980 0.34059 0.34132 0.34202 0.34280 0.34442 0.35148 0.35195 0.35272 0.35278 0.35309 0.37671 0.40128 0.42297 0.42647 0.44483 0.44850 0.45352 0.45731 0.46362 0.46462 0.46637 0.47760 0.50841 0.52910 0.79413 RFO step: Lambda=-1.84562327D-07. 1 2 3 0.00147457 0.00000137 0.00000000 0.00000092 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.61149 3.57152 2.78911 1.93496 1.93678 2.45163 2.66348 2.62179 1.92638 1.91858 2.92403 2.90721 2.09485 2.09227 2.91747 2.09146 2.09938 2.08928 2.08373 2.09190 2.11409 2.69395 2.69061 2.66746 2.07114 2.66300 2.06892 2.67236 2.07150 2.67637 2.07145 2.07024 1.78643 2.00236 1.98972 1.95437 2.24275 2.04597 2.12363 2.09294 1.94918 1.91199 1.91707 1.91536 1.90379 1.86451 1.96205 1.93174 1.91122 1.88846 1.90418 1.86333 1.89509 1.90275 1.87975 1.92643 1.94258 1.91613 1.93126 1.88341 1.98987 1.89981 1.89553 1.86101 2.19101 1.99358 2.09815 2.15600 2.05312 2.07246 2.09918 2.09065 2.09296 2.10437 2.06423 2.11458 2.10582 2.08343 2.09391 2.10235 2.08651 2.09432 2.08179 2.10047 2.10086 -2.76946 1.41421 -0.66395 2.59511 -0.51425 -2.88112 -0.80429 1.25943 1.11567 -3.09068 -1.02696 0.04878 -3.12683 0.72145 -2.48204 3.11023 -0.00101 -0.24863 2.92332 -3.12033 -1.00634 1.04326 1.03712 -3.13208 -1.08248 -1.00574 1.10825 -3.12534 -3.10356 -1.01881 1.11344 -0.97977 1.10498 -3.04596 1.05735 -3.14109 -1.00885 -3.12698 1.08933 -0.93039 1.01761 -1.04927 -3.06899 -1.00336 -3.07024 1.19323 3.10371 -0.00752 0.02467 -3.08657 -3.11387 0.03185 -0.03113 3.11459 -0.00363 -3.13876 3.10756 -0.02757 0.01654 -3.13077 -3.12930 0.00658 -0.01138 -3.14103 3.12371 -0.00593 0.00495 3.13460 -3.13090 -0.00125 -0.00006 0.00007 0.00007 0.00005 0.00006 0.00002 0.00005 0.00002 0.00001 0.00004 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00004 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00014 0.00001 0.00000 0.00000 0.00005 0.00002 0.00002 -0.00004 -0.00005 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00009 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00008 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 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 -0.00034 0.00031 0.00012 0.00014 0.00014 -0.00008 0.00013 -0.00015 -0.00001 0.00006 0.00007 -0.00002 0.00003 0.00003 -0.00003 0.00003 0.00003 0.00012 0.00007 0.00001 0.00008 0.00004 -0.00008 0.00005 0.00001 0.00008 0.00001 0.00003 0.00001 0.00002 0.00001 0.00003 0.00014 -0.00010 -0.00019 -0.00014 -0.00021 0.00065 0.00008 -0.00033 -0.00005 -0.00006 0.00001 0.00015 0.00004 -0.00009 -0.00013 0.00002 -0.00003 0.00014 0.00003 -0.00002 0.00051 0.00006 0.00011 -0.00012 -0.00029 -0.00025 0.00000 -0.00005 0.00030 -0.00012 -0.00010 -0.00004 -0.00025 0.00023 0.00003 -0.00012 0.00006 0.00006 -0.00001 0.00002 -0.00002 -0.00004 0.00009 -0.00005 -0.00005 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00071 0.00051 0.00071 -0.00116 -0.00161 -0.00231 -0.00249 -0.00240 -0.00181 -0.00199 -0.00190 0.00099 0.00146 0.00008 0.00006 -0.00030 -0.00071 0.00176 0.00135 -0.00033 -0.00023 -0.00026 -0.00044 -0.00034 -0.00037 -0.00030 -0.00021 -0.00024 0.00009 0.00041 -0.00018 0.00008 0.00040 -0.00019 0.00008 0.00040 -0.00020 -0.00027 -0.00013 0.00004 -0.00030 -0.00016 0.00001 -0.00037 -0.00024 -0.00007 0.00000 0.00027 0.00002 0.00029 0.00006 -0.00008 0.00003 -0.00011 -0.00002 0.00009 -0.00029 -0.00019 -0.00008 -0.00001 0.00006 0.00013 -0.00003 -0.00002 -0.00013 -0.00013 0.00008 0.00007 0.00001 0.00000 -0.00011 0.00018 0.00005 0.00001 0.00003 0.00005 -0.00004 0.00004 0.00001 0.00002 0.00003 0.00009 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00006 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00027 -0.00011 0.00013 0.00009 -0.00016 0.00009 -0.00003 0.00003 0.00008 -0.00001 0.00008 -0.00009 -0.00005 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0.00001 0.00003 -0.00002 0.00003 0.00006 0.00011 0.00008 0.00005 0.00008 0.00004 -0.00003 0.00004 0.00001 0.00010 0.00001 0.00007 0.00002 0.00002 0.00002 0.00003 0.00015 -0.00010 -0.00022 -0.00016 0.00007 0.00054 0.00021 -0.00024 -0.00020 0.00003 -0.00001 0.00017 0.00012 -0.00010 -0.00005 -0.00007 -0.00008 0.00004 0.00015 0.00002 0.00058 -0.00008 0.00019 -0.00005 -0.00030 -0.00033 -0.00009 -0.00001 0.00017 -0.00005 -0.00006 0.00003 -0.00021 0.00014 0.00010 -0.00021 0.00012 0.00005 -0.00002 -0.00001 0.00003 -0.00004 0.00013 -0.00008 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00094 0.00069 0.00102 -0.00111 -0.00209 -0.00347 -0.00359 -0.00345 -0.00291 -0.00304 -0.00290 0.00072 0.00174 0.00054 -0.00008 0.00013 -0.00078 0.00274 0.00184 0.00026 0.00022 0.00016 0.00015 0.00012 0.00006 0.00026 0.00023 0.00016 0.00015 0.00039 -0.00027 0.00017 0.00041 -0.00025 0.00022 0.00045 -0.00020 -0.00064 -0.00053 -0.00052 -0.00054 -0.00044 -0.00042 -0.00066 -0.00056 -0.00055 -0.00039 -0.00034 0.00024 0.00029 0.00034 0.00033 -0.00027 -0.00027 -0.00002 -0.00017 -0.00008 -0.00023 0.00008 0.00006 0.00009 0.00007 -0.00017 -0.00007 -0.00002 0.00008 0.00014 0.00004 0.00016 0.00007 3.61104 3.57201 2.78928 1.93512 1.93695 2.45159 2.66357 2.62168 1.92638 1.91866 2.92413 2.90728 2.09486 2.09230 2.91746 2.09149 2.09944 2.08939 2.08380 2.09195 2.11417 2.69398 2.69058 2.66750 2.07115 2.66310 2.06893 2.67243 2.07152 2.67639 2.07147 2.07027 1.78657 2.00226 1.98950 1.95421 2.24282 2.04651 2.12383 2.09270 1.94898 1.91201 1.91706 1.91553 1.90391 1.86442 1.96200 1.93167 1.91115 1.88850 1.90433 1.86335 1.89568 1.90267 1.87994 1.92639 1.94228 1.91580 1.93118 1.88339 1.99005 1.89975 1.89547 1.86105 2.19079 1.99372 2.09825 2.15579 2.05324 2.07251 2.09916 2.09064 2.09299 2.10433 2.06435 2.11449 2.10582 2.08345 2.09390 2.10236 2.08650 2.09431 2.08178 2.10048 2.10086 -2.76853 1.41490 -0.66293 2.59400 -0.51633 -2.88459 -0.80788 1.25598 1.11276 -3.09372 -1.02986 0.04949 -3.12509 0.72200 -2.48213 3.11036 -0.00179 -0.24588 2.92515 -3.12007 -1.00612 1.04341 1.03728 -3.13196 -1.08242 -1.00547 1.10848 -3.12517 -3.10340 -1.01842 1.11317 -0.97960 1.10539 -3.04621 1.05756 -3.14064 -1.00905 -3.12761 1.08879 -0.93090 1.01707 -1.04971 -3.06941 -1.00402 -3.07080 1.19269 3.10332 -0.00786 0.02491 -3.08627 -3.11353 0.03218 -0.03139 3.11432 -0.00366 -3.13894 3.10748 -0.02780 0.01662 -3.13071 -3.12921 0.00665 -0.01154 -3.14110 3.12370 -0.00586 0.00509 3.13464 -3.13074 -0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000025 0.006847 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.151065e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 7 9 8 24 25 9 10 9 31 32 6 7 16 17 8 18 19 20 21 22 23 11 12 13 26 14 27 15 28 15 29 30 1.9111 1.89 1.4759 1.0239 1.0249 1.2973 1.4095 1.3874 1.0194 1.0153 1.5473 1.5384 1.1085 1.1072 1.5439 1.1068 1.1109 1.1056 1.1027 1.107 1.1187 1.4256 1.4238 1.4116 1.096 1.4092 1.0948 1.4142 1.0962 1.4163 1.0962 1.0955 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 8 24 9 9 9 31 6 6 6 7 7 16 5 5 5 8 8 18 1 1 1 5 5 20 2 2 2 6 6 22 1 1 3 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 24 25 25 10 31 32 32 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 3 4 4 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 102.3547 114.7269 114.0023 111.9769 128.5001 117.2256 121.6748 119.9164 111.6798 109.5488 109.84 109.7422 109.079 106.8288 112.4171 110.6806 109.5051 108.2008 109.1015 106.7608 108.5809 109.0194 107.7016 110.3764 111.3018 109.7861 110.6531 107.9112 114.0114 108.8508 108.6058 106.6282 125.5354 114.2239 120.2152 123.5294 117.6348 118.7432 120.2742 119.7854 119.9176 120.5718 118.2714 121.1563 120.6549 119.3717 119.9723 120.4555 119.5482 119.9955 119.2776 120.3484 120.3705 -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 = 0.0001|-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 = -0.0001|-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 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 9 9 9 7 7 24 24 24 25 25 25 10 10 9 9 31 31 32 32 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 12 12 3 3 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 9 9 8 8 8 8 8 8 9 9 10 10 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 20 21 3 4 6 22 23 6 22 23 1 4 11 12 1 3 1 3 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 -158.6786 81.0283 -38.0414 148.689 -29.4642 -165.076 -46.0824 72.16 63.9234 -177.083 -58.8406 2.7948 -179.1543 41.3362 -142.2107 178.203 -0.0579 -14.2452 167.4939 -178.7815 -57.659 59.7743 59.4227 -179.4548 -62.0215 -57.6245 63.4981 -179.0687 -177.8206 -58.3735 63.7952 -56.1364 63.3107 -174.5206 60.5815 -179.9714 -57.8027 -179.1626 62.414 -53.3072 58.3046 -60.1188 -175.84 -57.4883 -175.9117 68.3671 177.8295 -0.431 1.4134 -176.8472 -178.4115 1.825 -1.7835 178.453 -0.2082 -179.8379 178.0501 -1.5797 0.9477 -179.3797 -179.2957 0.3769 -0.6519 -179.9675 178.9756 -0.34 0.2839 179.5993 -179.3873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.2027999999999 AuxInfo=1/0/N:15,13,14,6,5,11,12,8,7,10,9,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,14.2/rA:32SNN2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3s4;s3;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s11;s12;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.541695 0.000000 2.645301 8.618683 0.000000 2.624575 7.836376 2.415087 0.000000 2.753809 3.809319 5.067157 4.530813 0.000000 4.142898 2.450755 6.197092 5.443056 1.531715 0.000000 1.815700 4.970048 3.740431 3.093573 1.526250 2.519400 0.000000 5.275758 1.458045 7.510280 6.858156 2.524379 1.527670 3.877574 0.000000 1.773053 7.734965 1.298311 1.372543 4.158300 5.285314 2.769616 6.628337 0.000000 2.819576 8.655029 1.404685 3.649928 5.099257 6.322231 4.053600 7.469437 2.321793 0.000000 3.356928 9.437112 2.419380 4.462943 5.768486 7.141533 4.920980 8.144838 3.181794 1.391944 0.000000 3.371970 8.194573 2.419217 4.461812 4.983923 6.022179 4.104494 7.100786 3.180494 1.391874 2.416069 0.000000 4.246678 9.771061 3.694105 5.760307 6.277459 7.639353 5.696850 8.457313 4.430645 2.410744 1.394918 2.789634 0.000000 4.258813 8.577391 3.694080 5.759543 5.565454 6.605253 5.008778 7.457496 4.429846 2.410839 2.789882 1.394901 2.415898 0.000000 4.633596 9.366651 4.188534 6.309517 6.185358 7.394388 5.735189 8.134356 4.937799 2.783851 2.416179 2.416050 1.394853 1.394896 0.000000 2.937158 4.097839 5.496895 4.736507 1.097418 2.157174 2.164968 2.756199 4.477137 5.572179 6.045297 5.670788 6.570923 6.228407 6.656086 0.000000 2.934589 4.087659 5.146501 5.110440 1.097461 2.157301 2.162744 2.734856 4.457555 4.876361 5.445923 4.585214 5.725149 4.913970 5.479452 1.768951 0.000000 4.430346 2.695163 6.110087 5.577555 2.161577 1.097488 2.734009 2.160497 5.350772 6.201513 7.162550 5.701949 7.630560 6.280127 7.231717 3.063968 2.511723 0.000000 4.441810 2.692901 6.426744 5.263562 2.159667 1.097349 2.753485 2.163251 5.387239 6.774324 7.635234 6.617142 8.285810 7.358600 8.159918 2.492803 3.062687 1.765622 0.000000 2.414102 5.096507 4.096350 2.752905 2.155155 2.747281 1.094401 4.172585 2.946387 4.716222 5.605398 4.923233 6.531333 5.956428 6.685070 2.505508 3.065090 3.057945 2.525912 0.000000 2.401843 5.104195 3.598467 3.347508 2.164677 2.763308 1.095195 4.172612 2.904401 3.854938 4.938642 3.607424 5.666196 4.553235 5.502641 3.073613 2.509029 2.521993 3.105758 1.772047 0.000000 5.381980 2.089925 7.563639 7.255573 2.769664 2.164528 4.174576 1.095271 6.822253 7.320066 7.925341 6.823852 8.062716 6.983307 7.615028 3.112141 2.524902 2.505457 3.071543 4.711503 4.358230 0.000000 5.385710 2.093558 7.819770 7.016435 2.762244 2.166136 4.185702 1.095594 6.848714 7.807816 8.348871 7.603234 8.678151 7.963743 8.495454 2.539778 3.065605 3.070962 2.517834 4.385116 4.721606 1.769542 0.000000 7.306105 1.019127 9.479406 8.741495 4.552309 3.337559 5.832963 2.037084 8.601455 9.440019 10.143041 8.965529 10.388817 9.243026 9.960326 4.708751 4.711086 3.641357 3.615441 6.000531 6.017456 2.387424 2.350715 0.000000 6.719674 1.019190 8.781501 7.727196 4.072402 2.658090 5.084204 2.041178 7.805206 8.973741 9.792534 8.619408 10.250519 9.136725 9.943368 4.253161 4.584323 3.009176 2.464879 4.989412 5.290910 2.939352 2.387637 1.630842 0.000000 3.586144 9.971130 2.660901 4.365554 6.201759 7.628056 5.307729 8.650091 3.271340 2.160073 1.086822 3.404583 2.149101 3.876668 3.397430 6.321208 6.006274 7.761429 8.015360 5.844191 5.487531 8.518857 8.743926 10.677340 10.250789 0.000000 3.610428 7.768003 2.660323 4.362876 4.838301 5.648046 3.875989 6.813752 3.268474 2.159837 3.404510 1.086881 3.876482 2.149215 3.397458 5.667694 4.546506 5.169424 6.193435 4.619316 3.133540 6.602177 7.431807 8.594550 8.157588 4.308523 0.000000 4.983833 10.521947 4.570508 6.523651 7.020556 8.436324 6.537605 9.162632 5.248263 3.395433 2.154014 3.875640 1.086007 3.400032 2.153959 7.188730 6.446977 8.511544 9.085533 7.351165 6.614259 8.740620 9.291678 11.084384 11.012141 2.472490 4.962485 0.000000 5.002058 8.470618 4.570466 6.522360 5.855560 6.705850 5.443924 7.459788 5.246985 3.395574 3.875957 2.154110 3.400138 1.086075 2.154131 6.623979 5.119664 6.247489 7.532804 6.424012 4.849421 6.892629 8.073694 9.102207 9.102519 4.962739 2.472743 4.296992 0.000000 5.563063 9.845860 5.274555 7.371993 6.873378 8.038508 6.596753 8.626639 5.999455 3.869871 3.400327 3.400230 2.154089 2.154116 1.086021 7.326495 6.055094 7.867653 8.880333 7.592788 6.363742 7.994424 8.986093 10.360976 10.499049 4.292766 4.292870 2.480830 2.481009 0.000000 3.592988 8.635824 2.723444 1.014245 5.475857 6.282831 4.004576 7.738106 2.085339 4.100923 4.937168 4.932250 6.288143 6.284352 6.863015 5.717541 6.062555 6.333958 6.033988 3.588897 4.108203 8.162629 7.932764 9.569646 8.477743 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12.070262 4.593380 6.846701 8.586360 9.923642 7.924504 10.770515 5.738710 3.449647 3.922736 2.170483 3.437781 1.096167 2.181668 8.897265 7.987385 9.853614 10.587821 8.719276 7.705838 10.323308 10.942916 12.650692 12.651002 5.018185 2.516279 4.347358 0.000000 6.420491 12.127306 5.354331 7.603077 8.563302 10.043876 8.143680 10.706567 6.283243 3.946838 3.447653 3.445511 2.183006 2.185156 1.095523 8.565335 7.981106 10.242166 10.682471 8.906447 8.258204 10.291228 10.623331 12.650296 12.680520 4.349195 4.359502 2.515318 2.518171 0.000000 3.718638 8.700738 2.515825 1.019397 5.514157 6.319960 3.998084 7.807567 2.063519 3.923637 4.880666 4.727563 6.233907 6.114490 6.766861 6.056190 5.824985 6.116386 6.335504 3.978127 3.605052 8.026074 8.180120 9.640803 8.806572 4.785109 4.476943 7.036316 6.847835 7.860879 0.000000 2.845805 7.258871 3.243013 1.015268 4.154583 4.876752 2.626106 6.385217 2.105923 4.524797 5.103466 5.617359 6.503404 6.910570 7.299114 4.611445 4.718613 4.843427 4.738792 2.311069 2.532438 6.765798 6.681134 8.231832 7.267590 4.694019 5.609698 7.121499 7.773886 8.378678 1.761330 0.000000 1.0425340 0.1747045 0.1603140 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= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 6997 LenP2D= 22011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.01D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -990.418958337157 -990.453649222967 -0.034690885811 -990.682633080478 -0.228983857511 -990.542988249388 0.139644831090 -990.753475404266 -0.210487154878 -990.760866429111 -0.007391024845 -990.761667178769 -0.000800749659 -990.761799516832 -0.000132338063 -990.761802472811 -0.000002955978 -990.761866723435 -0.000064250624 -990.761866779762 -0.000000056327 -990.761866868166 -0.000000088404 -990.761866964494 -0.000000096328 -990.761866998393 -0.000000033899 -990.761866999417 -0.000000001025 -990.761866999531 -0.000000000114 -990.761866999526 0.000000000005 -990.761867000 17 9.876783070585e+02 -4.442531004985e+03 1.405437238145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175379750. IVT= 132662 IEndB= 132662 NGot= 2818572288 MDV= 2646786971 LenX= 2646786971 LenY= 2646749666 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68512757e+00 -8.30812234e-01 -5.29257510e-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 16 7 7 7 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 1 0.011137919 0.026637789 -0.048912885 0.011849144 0.003934317 0.008036493 -0.002293245 -0.032747862 0.008406685 -0.008431086 -0.013916768 0.011801645 -0.000454188 -0.001800844 0.001624510 -0.003898745 0.005080918 -0.003895807 0.019193823 -0.000807819 0.011268963 -0.003911206 -0.003462869 0.001964641 -0.007293126 -0.000749383 0.006707806 -0.003017430 -0.011676311 0.006303221 -0.011800266 -0.001045455 -0.013111930 0.004015851 0.009503369 0.014823880 -0.004951663 0.001009859 -0.007012807 0.002937409 0.004964920 0.006557716 -0.004068403 0.015114871 -0.003275398 -0.000446388 -0.001613663 -0.007138754 -0.003550706 0.005331724 -0.001108449 0.001473196 0.002823762 0.005787930 0.004434110 -0.007301090 0.000753951 0.004818322 -0.005973527 0.001942599 -0.000735492 0.001622467 0.005801832 -0.003828068 0.005767905 0.000594977 -0.006916707 -0.003685172 -0.015746970 0.008122780 0.010756305 0.001519483 0.003267184 -0.010838026 0.005666038 -0.000350489 -0.006095719 -0.001791515 0.002827996 -0.004117072 0.004209239 -0.003558664 0.001222771 -0.005659803 0.002176307 0.004729003 0.004419117 -0.001875103 0.006535021 -0.001191630 -0.004461503 -0.001797854 0.004402329 -0.000411563 0.002594434 -0.003747107 0.048912885 0.009252941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -990.790959734760 -990.791009316753 -0.000049581993 -990.791008907107 0.000000409647 -990.791101702446 -0.000092795340 -990.791100475094 0.000001227352 -990.791102048589 -0.000001573495 -990.791102045532 0.000000003057 -990.791102051273 -0.000000005741 -990.791102051654 -0.000000000382 -990.791102051712 -0.000000000057 -990.791102051694 0.000000000018 -990.791102052 11 9.866180079753e+02 -4.337728932857e+03 1.353691894168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175379750. IVT= 132662 IEndB= 132662 NGot= 2818572288 MDV= 2646786971 LenX= 2646786971 LenY= 2646749666 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= 18528 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 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 -88.085822 -14.022627 -13.981913 -13.973130 -10.000104 -9.934733 -9.931490 -9.923073 -9.906404 -9.897368 -9.894065 -9.893534 -9.891214 -9.890533 -9.888635 -7.686614 -5.710009 -5.704874 -5.695990 -0.881404 -0.812874 -0.798980 -0.751313 -0.738691 -0.685905 -0.662722 -0.659917 -0.623937 -0.571867 -0.549786 -0.534053 -0.529028 -0.509849 -0.492455 -0.460167 -0.448266 -0.430632 -0.423837 -0.410370 -0.397385 -0.389095 -0.380534 -0.376201 -0.362506 -0.358727 -0.347805 -0.326311 -0.319654 -0.312841 -0.305113 -0.303329 -0.294334 -0.290359 -0.277616 -0.247081 -0.213345 -0.208613 -0.204990 -0.175486 -0.173624 -0.040159 -0.025098 -0.002373 0.001969 0.027480 0.049426 0.061945 0.085595 0.101124 0.111301 0.117142 0.118017 0.125931 0.138877 0.143414 0.145914 0.152774 0.154050 0.164042 0.167022 0.174778 0.179315 0.186160 0.200230 0.203888 0.210632 0.219553 0.229703 0.232907 0.234926 0.249638 0.264039 0.271377 0.278491 0.284026 0.291555 0.296397 0.303327 0.307474 0.324301 0.339884 0.347612 0.351970 0.356470 0.361023 0.366403 0.375994 0.378183 0.389083 0.400700 0.401539 0.413856 0.421444 0.427360 0.428855 0.434853 0.442533 0.457885 0.463791 0.473289 0.475840 0.478466 0.486445 0.512646 0.523431 0.546840 0.563528 0.592512 0.603620 0.610868 0.613515 0.637916 0.645360 0.654139 0.669987 0.697873 0.701109 0.749901 0.760638 0.770048 0.779104 0.812976 0.857954 0.891095 0.895285 0.918293 0.929213 0.939733 0.945399 0.967683 0.973712 0.975192 0.992818 0.994140 1.001401 1.021390 1.032169 1.052327 1.109487 1.124805 1.129420 1.141743 1.154519 1.171439 1.185532 1.217584 1.259935 1.316172 1.340646 1.349268 1.436785 1.464213 1.501040 5.153442 5.187003 5.302389 7.426619 22.302518 22.431030 22.487908 22.550832 22.568849 22.572394 22.632821 22.646372 22.662632 22.683479 22.783171 31.448967 31.465554 31.561774 191.676449 121.096127 22.046496 22.045104 22.050134 15.959676 15.957637 15.957103 15.960301 15.957988 15.957847 15.956102 15.956264 15.954921 15.956402 15.954911 18.393024 17.452832 17.460724 17.473059 1.920278 1.931120 1.761041 1.589741 1.522329 1.789822 1.653075 1.659310 1.766507 1.646514 1.616877 1.449838 1.225718 1.649501 1.418779 1.318200 1.091094 1.001282 1.388156 1.240484 1.484652 1.400416 1.141667 1.291532 1.233198 1.202023 1.272282 1.274651 1.389168 1.196340 1.375461 1.242036 1.394330 1.074815 1.723410 1.387443 1.277592 1.713758 1.839491 1.620356 1.588064 1.668128 1.411474 2.094004 1.983495 2.056371 1.343955 1.183437 0.975312 1.252970 1.298719 1.187891 1.379932 1.461024 1.162699 1.127584 1.233801 1.155207 1.226469 1.358285 1.249341 1.334388 1.360787 1.783250 1.298030 1.340037 1.419885 1.494202 1.101716 1.483964 1.611036 1.421693 1.521680 1.223953 1.306328 1.245577 1.253933 1.366918 1.355965 1.298001 1.502372 1.437469 1.536772 1.716008 1.600937 1.621097 1.735077 1.780648 1.375787 1.601470 1.493665 1.786718 1.520321 1.862463 2.102567 2.046894 1.850386 2.146601 2.191189 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74108 1.22728 0.97855 1.00740 1.08402 0.84857 1.78829 1.80441 1.80145 0.21245 0.21011 0.21078 0.56971 0.77351 0.73269 0.33561 0.77986 0.73139 1.15930 0.83123 0.83123 0.76306 0.90909 0.95783 1.21131 0.17566 0.18537 0.54930 1.15948 0.83066 0.85999 0.70321 0.96475 1.01233 1.02508 0.03596 0.15006 0.31094 1.15909 0.83136 0.82106 0.72166 1.04648 0.99880 1.10076 0.27730 0.24223 0.36998 1.17429 0.81424 0.72282 0.62149 0.85302 0.88595 0.91968 0.04664 0.13003 0.16237 1.17432 0.81422 0.72730 0.60250 0.84980 0.88301 0.91865 0.06075 0.12393 0.18489 1.17438 0.81416 0.71932 0.78287 0.78342 0.90817 0.93054 0.10600 0.20667 0.26596 1.17436 0.81431 0.73117 0.61757 0.79089 0.90476 0.91860 0.04505 0.17099 0.22007 1.17456 0.81431 0.76835 0.48114 0.87020 0.82702 0.80254 0.12054 0.12593 0.21366 1.17441 0.81413 0.76714 0.36006 0.83727 0.80595 0.92840 0.08295 0.02508 -0.08757 1.17438 0.81409 0.75325 0.52763 0.83792 0.87012 0.90756 0.19853 0.14081 0.11063 1.17439 0.81408 0.75350 0.54402 0.82108 0.86771 0.92278 0.16452 0.12170 0.19566 1.17442 0.81415 0.75600 0.52028 0.81744 0.85664 0.92845 0.12905 0.09850 0.12677 1.17442 0.81418 0.75624 0.51252 0.82487 0.86054 0.91712 0.19044 0.10438 0.04850 1.17441 0.81420 0.75339 0.52707 0.83336 0.87215 0.90110 0.19738 0.18762 -0.00302 0.51151 0.28081 0.51079 0.26912 0.51126 0.26986 0.51316 0.30791 0.51316 0.24984 0.50886 0.20934 0.51607 0.27403 0.51430 0.30540 0.50292 0.21995 0.50301 0.23755 0.51453 0.24644 0.51413 0.24186 0.51646 0.26278 0.51662 0.26112 0.51627 0.25998 0.48702 0.18470 0.49387 0.17157 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 S N N N 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 H 0.162849 -0.573363 -0.052458 -0.568709 -0.330532 -0.339369 -0.691476 -0.387756 -0.198247 0.292178 -0.334920 -0.379436 -0.221701 -0.203208 -0.257656 0.207684 0.220095 0.218880 0.178931 0.237004 0.281799 0.209904 0.180305 0.277134 0.259438 0.239028 0.244009 0.220757 0.222263 0.223741 0.328278 0.334552 0.00000 1.63804272e+00 -6.35723210e-01 -2.93110438e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1635 -1.6158 -0.7450 4.5278 -89.4998 -86.3817 -96.1868 -4.8017 -9.1295 -3.1325 1.1897 4.3077 -5.4974 -4.8017 -9.1295 -3.1325 84.1471 -41.4326 12.8554 -2.1187 46.4253 -56.5277 -33.1975 -0.7997 14.1512 3.4629 -6650.4812 -944.8752 -482.3115 344.2785 -298.2874 283.5422 20.0884 198.7116 62.1754 -1248.2683 -1329.3093 -243.9215 50.6269 70.3110 78.7749 0 -990.7911021 4.33E-9 2.836E-5 0.8844883,3.2026669,-4.0871552,-3.5699111,-6.7875955,-2.3289253 C01 [X(C11H17N3S1)] 1.6380427 -0.6357232 -0.2931104 @ 0.000071378 -0.000043915 0.000002244 0.000007731 0.000016787 0.000048121 0.000014455 -0.000026176 -0.000002440 -0.000103942 0.000018283 -0.000016829 0.000012409 0.000003049 -0.000002904 0.000023655 -0.000009153 0.000004357 -0.000085802 0.000109251 -0.000065051 -0.000040366 -0.000002693 -0.000012636 0.000035361 0.000022563 0.000069937 -0.000016857 0.000038196 0.000015260 0.000005924 -0.000013576 -0.000027505 0.000019978 -0.000040617 0.000009638 -0.000002135 -0.000013026 -0.000022840 -0.000015230 0.000022168 -0.000009152 -0.000011112 0.000021312 0.000008417 -0.000001885 0.000010132 -0.000001454 0.000005851 0.000017441 -0.000006841 0.000000088 -0.000003766 0.000013071 -0.000006729 -0.000017440 -0.000007914 -0.000000148 -0.000037012 0.000001573 0.000021434 -0.000011554 0.000016269 -0.000007579 0.000005141 0.000011658 -0.000009439 0.000007506 -0.000018780 0.000041583 0.000031094 -0.000010133 0.000013818 -0.000058684 -0.000011002 -0.000001674 -0.000002725 -0.000000622 -0.000007624 0.000007648 0.000010181 0.000003220 0.000005735 -0.000010440 -0.000004779 0.000005578 0.000004519 -0.000005404 0.000010027 -0.000006800 0.000014389 -0.000028819 0.000012285 0.000029432 -0.000042756 0.000005813 206.2027999999999 AuxInfo=1/0/N:15,13,14,6,5,11,12,8,7,10,9,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,14.2/rA:32SNN2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3s4;s3;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s11;s12;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000113651 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.2027999999999 0 1 AuxInfo=1/0/N:15,13,14,6,5,11,12,8,7,10,9,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,14.2/rA:32SNN2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3s4;s3;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s11;s12;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6842.inp" -scrdir="/scratch/" chk=000113651-Freq.chk nprocshared=8 mem=21GB #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 000113651 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 32 14 14 14 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 1 31.9720718 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 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 1.0078250 0 2 2 2 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 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 (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| 0.000153 0.000046 0.091689 0.030581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.511463e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.6279008700 192 440 192 60 60 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 32 32 32 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 0 206.2027999999999 AuxInfo=1/0/N:15,13,14,6,5,11,12,8,7,10,9,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,14.2/rA:32SNN2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3s4;s3;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s11;s12;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.662582 0.000000 2.846974 9.067961 0.000000 2.765607 7.866075 2.328003 0.000000 2.809421 3.866576 5.371916 4.552737 0.000000 4.236474 2.483802 6.623565 5.438413 1.547333 0.000000 1.911119 5.037167 4.157841 3.033006 1.538430 2.553385 0.000000 5.372007 1.475933 7.879379 6.907821 2.568990 1.543861 3.933723 0.000000 1.889969 7.957844 1.297346 1.387394 4.292182 5.485322 2.961421 6.810491 0.000000 3.302596 9.635166 1.409454 3.681385 5.865930 7.255733 4.919142 8.338291 2.438499 0.000000 3.267998 9.691789 2.497707 4.444710 5.860891 7.363504 5.129223 8.307480 3.107776 1.425575 0.000000 4.550458 10.508976 2.423929 4.687704 6.880963 8.211696 6.005821 9.237185 3.595282 1.423807 2.451865 0.000000 4.471615 10.573488 3.772341 5.834202 6.836864 8.363096 6.312014 9.144348 4.484288 2.460428 1.411560 2.822201 0.000000 5.472798 11.318411 3.724018 6.019177 7.720999 9.110638 7.036147 9.987535 4.832136 2.460505 2.826587 1.409200 2.442250 0.000000 5.448685 11.353766 4.258977 6.511552 7.707887 9.185728 7.177047 9.949881 5.200864 2.851315 2.455172 2.452531 1.414151 1.416275 0.000000 2.936585 4.165732 5.737569 5.048745 1.108544 2.184264 2.178939 2.810053 4.671784 6.108497 5.847532 7.227809 6.750978 7.967537 7.761633 0.000000 2.968322 4.169476 5.313974 4.907452 1.107182 2.187002 2.169366 2.799842 4.422644 5.608328 5.617972 6.465145 6.446449 7.188515 7.185618 1.779156 0.000000 4.579078 2.701051 6.606512 5.342440 2.197433 1.106751 2.795489 2.162361 5.519382 7.323533 7.633802 8.154008 8.663982 9.118326 9.357238 3.107841 2.559062 0.000000 4.543429 2.710357 6.940467 5.469224 2.185486 1.110944 2.795753 2.177209 5.711186 7.697988 7.785559 8.756220 8.872071 9.726940 9.786451 2.530194 3.102385 1.779953 0.000000 2.500378 5.169067 4.613409 3.042582 2.184850 2.793521 1.105600 4.240083 3.325516 5.525635 5.702319 6.704854 6.960199 7.796182 7.916005 2.543906 3.092010 3.120968 2.577832 0.000000 2.479866 5.226910 4.011324 2.787233 2.194344 2.849828 1.102661 4.270640 2.912697 4.890240 5.387410 5.796288 6.581334 6.914363 7.265548 3.103249 2.509765 2.644219 3.211524 1.806536 0.000000 5.488398 2.099700 7.856201 7.148127 2.822016 2.171017 4.230967 1.106984 6.908099 8.185527 8.178921 8.952569 8.903511 9.610156 9.591642 3.186076 2.600025 2.481014 3.086102 4.779460 4.431679 0.000000 5.389267 2.184883 8.084878 7.222530 2.749947 2.176506 4.196574 1.118729 7.015895 8.448872 8.230497 9.431806 9.003469 10.103796 9.911246 2.527584 3.053172 3.082183 2.555931 4.429592 4.775182 1.784863 0.000000 7.471619 1.023937 9.890600 8.802338 4.663324 3.397796 5.933186 2.119228 8.823518 10.375661 10.392066 11.197422 11.189142 11.931746 11.932491 4.896872 4.808414 3.582757 3.711141 6.136016 6.113407 2.377833 2.625655 0.000000 6.921827 1.024899 9.369056 7.978749 4.208494 2.777634 5.237633 2.111738 8.189353 10.024586 10.061396 10.984479 11.012705 11.853129 11.872127 4.396002 4.733020 3.096823 2.574092 5.150965 5.505711 2.990573 2.538545 1.698331 0.000000 2.768969 9.252160 2.757650 4.212557 5.404916 6.914305 4.677541 7.870087 2.954106 2.187640 1.096001 3.447031 2.176450 3.922109 3.445364 5.241557 5.333726 7.307656 7.221630 5.108288 5.130742 7.867312 7.696882 9.983069 9.534727 0.000000 5.016087 10.682532 2.611893 4.626536 7.195835 8.404852 6.226298 9.497854 3.781322 2.168533 3.436201 1.094825 3.916822 2.186533 3.451193 7.681832 6.792909 8.207136 8.944714 6.907039 5.831309 9.206741 9.809873 11.388227 11.161297 4.341669 0.000000 4.901173 10.805581 4.662715 6.555555 7.132284 8.677256 6.754903 9.347470 5.212370 3.449378 2.170713 3.918311 1.096192 3.437953 2.179528 6.880461 6.771235 9.098474 9.157545 7.355035 7.170630 9.131085 9.077859 11.383708 11.222013 2.495992 5.012841 0.000000 6.459277 12.070262 4.593380 6.846701 8.586360 9.923643 7.924504 10.770515 5.738710 3.449646 3.922736 2.170483 3.437781 1.096166 2.181668 8.897266 7.987385 9.853614 10.587821 8.719277 7.705838 10.323308 10.942916 12.650693 12.651003 5.018185 2.516279 4.347357 0.000000 6.420491 12.127306 5.354331 7.603076 8.563302 10.043876 8.143680 10.706566 6.283243 3.946837 3.447653 3.445511 2.183006 2.185156 1.095522 8.565335 7.981106 10.242166 10.682471 8.906447 8.258204 10.291228 10.623330 12.650296 12.680521 4.349194 4.359501 2.515318 2.518171 0.000000 3.718637 8.700737 2.515825 1.019397 5.514158 6.319960 3.998084 7.807566 2.063519 3.923638 4.880666 4.727563 6.233907 6.114490 6.766861 6.056190 5.824984 6.116386 6.335503 3.978127 3.605052 8.026074 8.180121 9.640802 8.806572 4.785110 4.476942 7.036316 6.847835 7.860879 0.000000 2.845805 7.258871 3.243013 1.015268 4.154584 4.876752 2.626105 6.385216 2.105923 4.524797 5.103466 5.617359 6.503404 6.910570 7.299114 4.611445 4.718613 4.843427 4.738792 2.311070 2.532438 6.765798 6.681134 8.231832 7.267591 4.694019 5.609697 7.121499 7.773886 8.378678 1.761330 0.000000 C11H17N3S 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 0 206.2027999999999 AuxInfo=1/0/N:15,13,14,6,5,11,12,8,7,10,9,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,14.2/rA:32SNN2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3s4;s3;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s11;s12;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0425339 0.1747045 0.1603140 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= 8256 NPrTT= 40835 LenC2= 6997 LenP2D= 22011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.01D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -990.455802377119 -990.394473074928 0.061329302191 -990.665608227013 -0.271135152085 -990.605292237362 0.060315989651 -990.780103881968 -0.174811644606 -990.789792226140 -0.009688344172 -990.790874554731 -0.001082328591 -990.791202697330 -0.000328142599 -990.791210719547 -0.000008022217 -990.791170488210 0.000040231337 -990.791170362598 0.000000125612 -990.791170777427 -0.000000414829 -990.791170920668 -0.000000143241 -990.791170983943 -0.000000063275 -990.791170986561 -0.000000002618 -990.791170986618 -0.000000000057 -990.791170986622 -0.000000000004 -990.791170986636 -0.000000000014 -990.791170987 18 9.866177303418e+02 -4.337728574182e+03 1.353691771984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379302. IVT= 132214 IEndB= 132214 NGot= 2818572288 MDV= 2646787419 LenX= 2646787419 LenY= 2646750114 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256576. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 3.98D+02 1.29D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 8.95D+01 1.80D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 2.68D-01 6.55D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 1.05D-04 8.48D-04. 54 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 1.47D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 9.28D-13 9.31D-08. 3 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 3.18D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 445 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.097 -35.633 155.907 18.621 11.849 119.980 367.788 -82.169 296.314 52.320 39.252 233.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1102.500S Tue Aug 8 16:39:09 2017 -88.08583 -14.02263 -13.98191 -13.97313 -10.00011 -9.93474 -9.93149 -9.92307 -9.90641 -9.89737 -9.89407 -9.89353 -9.89122 -9.89053 -9.88863 -7.68662 -5.71002 -5.70488 -5.69600 -0.88140 -0.81287 -0.79898 -0.75132 -0.73869 -0.68591 -0.66272 -0.65991 -0.62394 -0.57187 -0.54979 -0.53405 -0.52903 -0.50985 -0.49246 -0.46018 -0.44827 -0.43063 -0.42384 -0.41037 -0.39738 -0.38909 -0.38053 -0.37620 -0.36250 -0.35872 -0.34781 -0.32631 -0.31965 -0.31284 -0.30511 -0.30333 -0.29433 -0.29036 -0.27762 -0.24708 -0.21334 -0.20861 -0.20499 -0.17549 -0.17362 -0.04016 -0.02510 -0.00237 0.00196 0.02748 0.04943 0.06195 0.08559 0.10112 0.11130 0.11714 0.11801 0.12593 0.13888 0.14342 0.14591 0.15277 0.15405 0.16404 0.16702 0.17478 0.17931 0.18616 0.20022 0.20389 0.21063 0.21954 0.22972 0.23291 0.23492 0.24964 0.26404 0.27137 0.27851 0.28402 0.29159 0.29639 0.30333 0.30748 0.32431 0.33988 0.34762 0.35197 0.35646 0.36102 0.36639 0.37599 0.37817 0.38908 0.40067 0.40155 0.41386 0.42142 0.42735 0.42884 0.43486 0.44252 0.45788 0.46378 0.47328 0.47584 0.47846 0.48640 0.51264 0.52343 0.54685 0.56352 0.59250 0.60363 0.61087 0.61351 0.63792 0.64539 0.65414 0.66999 0.69788 0.70110 0.74991 0.76063 0.77004 0.77909 0.81296 0.85795 0.89110 0.89530 0.91829 0.92921 0.93973 0.94540 0.96768 0.97371 0.97519 0.99282 0.99415 1.00145 1.02140 1.03217 1.05238 1.10949 1.12481 1.12943 1.14174 1.15452 1.17145 1.18554 1.21757 1.25995 1.31616 1.34066 1.34927 1.43676 1.46421 1.50104 5.15342 5.18700 5.30239 7.42661 22.30252 22.43103 22.48790 22.55083 22.56885 22.57239 22.63282 22.64637 22.66263 22.68348 22.78317 31.44896 31.46555 31.56177 191.67644 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 S N N N 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 H 0.162945 -0.573346 -0.052438 -0.568755 -0.330601 -0.339439 -0.691521 -0.387743 -0.198217 0.292132 -0.334956 -0.379542 -0.221727 -0.203233 -0.257593 0.207706 0.220109 0.218905 0.178948 0.237020 0.281816 0.209901 0.180293 0.277132 0.259441 0.239065 0.244050 0.220792 0.222278 0.223715 0.328280 0.334582 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 S N N N C C C C C C C C C C C 0.162945 -0.036773 -0.052438 0.094107 0.097214 0.058414 -0.172685 0.002451 -0.198217 0.292132 -0.095891 -0.135492 -0.000935 0.019045 -0.033877 0.00000 -1.70171672e+00 4.06302878e-01 -3.34667752e-01 2.39097411e+02 -3.56334306e+01 1.55907254e+02 1.86209286e+01 1.18494642e+01 1.19980288e+02 -5.9775 -5.9366 0.0017 0.0021 0.0026 12.7610 14.9975 36.1441 42.1079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0008 36.1256 42.0749 52.8999 76.2329 87.1523 110.9071 120.2606 141.9837 166.4835 188.9714 224.9569 264.8262 320.7902 348.4952 363.2322 366.3379 410.5521 445.5143 458.0823 480.0413 509.1869 541.6429 593.5585 594.8800 613.5561 616.9945 688.7274 696.8132 753.3562 763.4045 784.3890 793.0161 835.1666 893.2029 902.6041 963.4757 964.4156 982.6134 984.0953 1018.6959 1020.0003 1049.0346 1057.9847 1068.9135 1078.7256 1093.2314 1114.6064 1167.2920 1181.6715 1206.6699 1218.8469 1237.5262 1260.9948 1288.2241 1293.2820 1299.2882 1307.1440 1310.9938 1348.9130 1372.2970 1387.1228 1438.1898 1450.6569 1466.2254 1477.5943 1478.3721 1492.4788 1576.7595 1592.6368 1606.6208 1639.7083 1677.8291 2866.7287 2964.5081 2983.3404 3000.9468 3015.6297 3030.9286 3054.8797 3093.6975 3121.0478 3128.5480 3143.0398 3154.0991 3166.4838 3459.7950 3536.3063 3587.7769 3697.4757 5.7696 3.9353 4.8993 1.8188 4.4058 4.6453 2.8495 2.7033 2.4696 3.9535 4.0213 1.3323 3.5021 3.2807 4.1612 2.8302 1.4435 2.9261 4.1703 2.6764 1.9783 2.7995 3.9815 1.3238 3.8731 5.2464 6.5239 4.6454 2.0921 1.0712 1.8441 3.9170 1.1526 1.2424 1.2519 1.4555 1.3872 1.9471 1.4501 4.0798 3.3702 2.4244 1.7258 2.0862 1.8983 1.5495 2.1152 2.0110 1.0563 1.1097 1.3906 2.1918 1.3438 1.3032 1.0488 2.1885 1.3113 1.3601 1.4928 1.4593 5.6708 1.4333 2.4629 1.0871 1.0688 1.1071 2.2863 1.0904 6.0262 1.1938 6.0077 1.0944 9.2896 1.0716 1.0638 1.0605 1.0602 1.0853 1.0972 1.1023 1.1063 1.0842 1.0879 1.0933 1.0959 1.1009 1.0449 1.0452 1.0977 1.1034 0.0004 0.0030 0.0051 0.0030 0.0151 0.0208 0.0207 0.0230 0.0293 0.0646 0.0846 0.0397 0.1447 0.1989 0.2978 0.2200 0.1141 0.2906 0.4877 0.3309 0.2686 0.4276 0.6882 0.2748 0.8075 1.1636 1.4633 1.2983 0.5985 0.3582 0.6332 1.4199 0.4271 0.5106 0.5885 0.6987 0.7587 1.0670 0.8249 2.3279 2.0606 1.4861 1.1190 1.3758 1.2779 1.0623 1.4894 1.4720 0.8480 0.9129 1.1930 1.9184 1.2126 1.2209 1.0255 2.1567 1.3042 1.3692 1.5116 1.5645 6.2921 1.6249 3.0014 1.3478 1.3538 1.4241 2.9441 1.4311 8.8272 1.7840 9.1366 1.7336 15.4079 5.1885 5.5081 5.5613 5.6256 5.8151 5.9388 6.0610 6.2383 6.2224 6.2738 6.3633 6.4233 6.5033 7.3692 7.7010 8.3253 8.8874 0.1770 0.2694 0.2244 2.3139 2.5148 1.2443 6.9898 0.3642 0.4947 1.3716 5.3015 46.7357 14.0242 8.9874 1.9332 26.8749 127.0377 0.6873 11.8035 6.0821 114.7631 9.1390 53.9728 202.0386 57.3204 48.7438 3.9296 1.2343 49.7512 11.3783 54.1919 55.8106 0.2791 0.8047 0.4115 10.0360 0.2100 0.4730 0.6801 1.4958 0.6799 14.0869 3.1730 13.2043 1.1238 14.5629 2.8970 40.7019 0.4755 3.5822 7.6862 152.5246 9.8720 3.8863 4.0448 23.0280 5.1279 12.3608 7.9828 5.1702 2.1756 24.5624 1.4797 6.6877 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