Gaussian 09 GINC-KIMIK2063 CBGUSER 000295796 EM64L-G09RevD.01 18-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 298.2550999999998 0 1 AuxInfo=1/0/N:21,16,22,20,15,14,12,9,7,17,10,8,13,11,18,19,4,6,5,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1/rA:41SOO1NN2N2CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s9;s4s5;s8;s11;s10;s12s14;s10;s6s13;s2s3s13;s1s5s6;s2;s20;s1;s7;s7;s4;s9;s12;s14;s15;s16;s16;s16;s17;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9848.inp" -scrdir="/scratch/" chk=000295796.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295796 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 20 20 20 21 21 21 22 22 22 19 22 18 20 18 7 11 25 11 19 17 19 8 23 24 9 12 10 26 14 16 13 15 27 17 18 15 28 29 30 31 32 33 21 34 35 36 37 38 39 40 41 1.7513 1.7996 1.3756 1.4652 1.2214 1.4871 1.3604 1.0372 1.4012 1.3462 1.3452 1.3838 1.5083 1.1185 1.1173 1.4002 1.4015 1.404 1.0889 1.4041 1.4936 1.4375 1.3977 1.0879 1.417 1.4523 1.3968 1.0881 1.0897 1.0994 1.1007 1.0977 1.1026 1.5138 1.1046 1.1054 1.0961 1.0978 1.1008 1.0983 1.0984 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 19 18 7 7 11 11 17 4 4 4 8 8 23 7 7 9 8 8 10 9 9 14 4 4 5 8 8 15 11 11 17 10 10 15 12 12 14 10 10 10 30 30 31 6 6 13 2 2 3 1 1 5 2 2 2 21 21 34 20 20 20 36 36 37 1 1 1 39 39 40 1 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 20 11 25 25 19 19 8 23 24 23 24 24 9 12 12 10 26 26 14 16 16 5 13 13 15 27 27 17 18 18 15 28 28 14 29 29 30 31 32 31 32 32 13 33 33 3 13 13 5 6 6 21 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 104.1304 117.6365 122.0213 118.0079 119.9699 116.9146 116.2101 109.5587 109.6185 109.4007 110.8118 111.9253 105.4392 119.8252 119.9933 120.1803 120.1419 120.0377 119.8202 119.5087 119.7502 120.7404 118.0053 122.1767 119.8179 119.599 120.4531 119.9475 117.4084 121.1043 121.4873 120.08 120.0776 119.8422 120.489 119.7362 119.7745 111.5998 110.9664 112.8853 107.0989 107.0002 106.9757 122.8671 117.1876 119.9453 121.1414 111.5493 127.3051 119.8271 113.3919 126.7811 109.7291 108.5822 100.5241 112.742 113.4101 111.0769 111.5222 111.5904 111.0893 107.8256 107.5037 107.0915 111.9822 111.9867 107.8182 107.323 108.8323 108.8251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 22 22 19 19 19 20 20 18 18 18 11 11 11 25 25 25 7 7 25 25 19 19 11 11 19 19 17 17 4 4 23 23 24 24 7 7 12 12 7 7 9 9 8 8 26 26 9 9 16 16 9 9 9 14 14 14 4 4 5 5 8 8 27 27 11 11 18 18 11 11 17 17 10 10 28 28 2 2 2 34 34 34 35 35 35 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 19 19 22 22 22 18 18 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 19 19 17 17 19 19 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 21 21 21 21 21 21 21 21 21 5 6 39 40 41 3 13 21 34 35 8 23 24 8 23 24 5 13 5 13 4 13 1 6 13 33 1 5 9 12 9 12 9 12 10 26 10 26 15 27 15 27 14 16 14 16 15 28 15 28 30 31 32 30 31 32 17 18 17 18 14 29 14 29 6 33 6 33 2 3 2 3 12 29 12 29 36 37 38 36 37 38 36 37 38 -0.0389 179.9848 60.3874 -60.2278 -179.9171 -2.3526 178.3413 -78.3926 45.2386 161.8763 179.4948 57.6965 -57.4647 -0.8589 -122.6572 122.1816 0.0707 -179.8604 -179.5688 0.5 179.8768 -0.1903 179.9708 -0.0563 -0.006 179.9691 -179.8677 0.1579 -69.5189 110.8797 51.5606 -128.0407 168.9476 -10.6538 -179.53 0.6588 0.0706 -179.7406 179.278 -0.9227 -0.322 179.4774 0.2012 -179.5113 -179.9872 0.3003 -0.2216 179.9386 179.488 -0.3518 -53.4152 65.9493 -173.9758 126.8759 -113.7596 6.3153 -179.7493 0.2823 0.3207 -179.6477 0.3024 -179.8923 -179.498 0.3073 -0.2222 179.8033 179.746 -0.2285 179.2955 0.0421 -0.6716 -179.9249 -0.0304 -179.8357 179.8097 0.0045 -170.9879 -50.327 69.1044 67.854 -171.4851 -52.0536 -59.475 61.1858 -179.3827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 246 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 12767 LenP2D= 39076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.61D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00162 0.00301 0.00407 0.00477 0.00716 0.01082 0.01225 0.01396 0.01525 0.01589 0.01644 0.01752 0.01994 0.02025 0.02040 0.02061 0.02082 0.02089 0.02109 0.02118 0.02126 0.02160 0.02204 0.02578 0.03211 0.05016 0.05117 0.05192 0.05505 0.05670 0.05831 0.05983 0.06519 0.07184 0.07254 0.09933 0.10121 0.10398 0.11504 0.11708 0.13797 0.14544 0.15205 0.15884 0.15976 0.15989 0.15999 0.16001 0.16002 0.16007 0.16017 0.16026 0.16033 0.16051 0.16106 0.16118 0.20790 0.21539 0.21914 0.22595 0.22964 0.23226 0.23506 0.23687 0.24653 0.24732 0.24901 0.25014 0.25031 0.25077 0.25154 0.26041 0.26382 0.28299 0.29219 0.30940 0.31813 0.32276 0.32787 0.33113 0.33177 0.33209 0.33438 0.33601 0.33638 0.33773 0.33828 0.33872 0.33881 0.33950 0.33955 0.34122 0.34237 0.34875 0.35023 0.35048 0.35155 0.35517 0.37337 0.38837 0.41569 0.41639 0.41791 0.41909 0.44687 0.45173 0.45607 0.45893 0.46781 0.47257 0.48981 0.53724 0.53988 0.54938 0.65925 0.87220 RFO step: Lambda=-2.40054326D-08. 1 2 3 0.00464490 0.00000671 0.00000000 0.00000388 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.42362 3.55186 2.63139 2.82746 2.40621 2.78058 2.57720 1.95397 2.60628 2.55064 2.56633 2.60274 2.88570 2.08707 2.09265 2.67504 2.67620 2.67842 2.07435 2.68130 2.87166 2.74416 2.66874 2.07339 2.68206 2.77202 2.67017 2.07243 2.07091 2.08933 2.09146 2.08536 2.06666 2.89312 2.08583 2.08185 2.08989 2.08544 2.08386 2.07691 2.07689 2.08098 1.75965 2.03619 2.16917 2.10481 2.00921 2.05340 2.00174 1.97698 1.85785 1.90480 1.93060 1.91084 1.87976 2.10550 2.09715 2.08007 2.12057 2.07838 2.08422 2.06658 2.10522 2.11136 2.06874 2.12338 2.09107 2.09547 2.09221 2.09551 2.03160 2.11566 2.13591 2.10587 2.08531 2.09200 2.09777 2.09359 2.09182 1.94516 1.93994 1.94566 1.86793 1.88336 1.87833 2.16434 2.03532 2.08353 2.13267 1.97428 2.17622 2.08418 1.97479 2.22421 1.93282 1.89475 1.80376 1.94426 1.95692 1.92572 1.91280 1.93640 1.93433 1.88874 1.88781 1.90254 1.91664 1.91713 1.84127 1.91854 1.93419 1.93476 0.00367 -3.13995 1.06624 -1.04571 -3.13179 -0.02945 3.11740 -1.49954 0.64015 2.68493 2.07282 -0.05257 -2.07677 -1.06584 3.09196 1.06776 -0.02038 3.12124 3.11842 -0.02315 3.14024 -0.00138 3.13831 -0.00093 -0.00096 -3.14098 -3.13726 0.00210 -0.85048 2.32435 1.23366 -1.87470 -2.98070 0.19413 -3.10475 0.03975 0.00393 -3.13476 3.10063 -0.04107 -0.00821 3.13328 0.00321 -3.13119 -3.14130 0.00749 -0.00616 3.14001 3.12821 -0.00880 -0.90079 1.18128 -3.00633 2.24818 -1.95293 0.14264 -3.13934 -0.00345 0.00229 3.13817 0.00535 -3.14072 -3.13614 0.00098 -0.00108 3.13890 -3.13690 0.00308 -3.14052 0.00648 -0.00498 -3.14117 0.00196 -3.13517 3.13895 0.00183 -3.05402 -0.96931 1.14689 1.11855 -3.07992 -0.96372 -1.04930 1.03542 -3.13157 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00000 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 0.00003 -0.00012 0.00011 -0.00003 -0.00001 -0.00005 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00010 0.00020 -0.00009 0.00003 -0.00020 0.00007 -0.00009 0.00001 -0.00003 0.00008 -0.00005 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00006 -0.00007 -0.00005 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0.00054 0.00045 0.00025 0.00040 0.00031 -0.00036 -0.00005 -0.00023 0.00008 0.00043 0.00012 -0.00015 0.00009 0.00024 -0.00017 -0.00004 -0.00027 -0.00006 -0.00001 -0.00014 -0.00010 -0.00012 -0.00008 0.00004 -0.00006 0.00000 -0.00010 0.00001 -0.00006 0.00006 -0.00002 -0.00006 -0.00003 0.00003 0.00007 0.00008 -0.00004 0.00005 -0.00007 0.00184 0.00187 0.00183 0.00188 0.00191 0.00187 -0.00045 -0.00036 -0.00014 -0.00005 -0.00004 -0.00002 0.00004 0.00005 -0.00005 0.00037 -0.00014 0.00028 0.00015 0.00027 0.00024 0.00036 -0.00003 -0.00005 0.00009 0.00007 0.00021 0.00019 0.00019 0.00015 0.00013 0.00013 0.00021 0.00019 0.00019 0.00009 -0.00014 0.00016 -0.00004 0.00000 -0.00009 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 -0.00007 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00007 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00006 -0.00009 -0.00005 0.00003 0.00002 -0.00002 -0.00002 -0.00013 0.00014 0.00026 -0.00019 0.00009 -0.00017 -0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00006 -0.00007 -0.00004 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00006 -0.00007 0.00004 0.00008 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00008 0.00009 0.00009 -0.00005 -0.00002 -0.00002 0.00002 -0.00004 -0.00006 0.00005 0.00001 0.00003 0.00000 0.00009 0.00005 -0.00005 -0.00005 -0.00003 -0.00006 -0.00017 -0.00004 -0.00004 -0.00007 -0.00008 -0.00002 -0.00011 -0.00016 -0.00010 0.00419 0.00441 0.00441 0.00301 0.00323 0.00323 -0.00123 -0.00084 -0.00010 0.00028 0.00060 0.00023 -0.00015 -0.00001 0.00025 -0.00008 -0.00010 -0.00022 0.00229 0.00275 0.00224 0.00270 0.00198 0.00244 0.00058 0.00047 0.00012 0.00001 -0.00055 -0.00066 -0.00009 -0.00021 -0.00006 0.00001 0.00005 0.00012 -0.00003 -0.00017 -0.00010 -0.00024 0.00277 0.00280 0.00270 0.00284 0.00287 0.00277 -0.00058 -0.00059 -0.00019 -0.00020 0.00000 -0.00001 0.00012 0.00010 -0.00006 0.00028 -0.00005 0.00029 0.00082 0.00088 0.00081 0.00087 0.00006 0.00008 0.00020 0.00021 0.00008 0.00013 0.00010 0.00006 0.00011 0.00008 0.00013 0.00018 0.00015 3.42371 3.55172 2.63155 2.82742 2.40621 2.78049 2.57722 1.95395 2.60627 2.55061 2.56633 2.60277 2.88563 2.08710 2.09267 2.67503 2.67621 2.67843 2.07435 2.68130 2.87168 2.74417 2.66874 2.07339 2.68208 2.77198 2.67018 2.07245 2.07091 2.08930 2.09149 2.08537 2.06667 2.89318 2.08583 2.08185 2.08990 2.08543 2.08387 2.07692 2.07690 2.08100 1.75959 2.03610 2.16912 2.10484 2.00923 2.05338 2.00172 1.97685 1.85799 1.90506 1.93041 1.91094 1.87959 2.10547 2.09715 2.08009 2.12056 2.07843 2.08419 2.06659 2.10528 2.11130 2.06870 2.12339 2.09109 2.09547 2.09217 2.09554 2.03158 2.11561 2.13597 2.10588 2.08529 2.09202 2.09776 2.09361 2.09181 1.94518 1.93988 1.94560 1.86797 1.88344 1.87831 2.16435 2.03532 2.08352 2.13265 1.97426 2.17627 2.08415 1.97479 2.22424 1.93274 1.89484 1.80384 1.94421 1.95690 1.92570 1.91283 1.93635 1.93427 1.88879 1.88781 1.90257 1.91664 1.91722 1.84132 1.91850 1.93413 1.93472 0.00362 -3.14012 1.06620 -1.04575 -3.13187 -0.02953 3.11737 -1.49965 0.63999 2.68483 2.07701 -0.04816 -2.07236 -1.06283 3.09519 1.07099 -0.02161 3.12040 3.11831 -0.02287 3.14084 -0.00115 3.13816 -0.00095 -0.00071 -3.14106 -3.13736 0.00188 -0.84818 2.32711 1.23590 -1.87199 -2.97872 0.19657 -3.10417 0.04022 0.00405 -3.13474 3.10008 -0.04173 -0.00830 3.13307 0.00315 -3.13118 -3.14125 0.00761 -0.00620 3.13984 3.12811 -0.00904 -0.89802 1.18408 -3.00363 2.25103 -1.95006 0.14541 -3.13991 -0.00403 0.00209 3.13797 0.00535 -3.14073 -3.13603 0.00108 -0.00114 3.13918 -3.13695 0.00338 -3.13970 0.00736 -0.00417 -3.14029 0.00202 -3.13509 3.13916 0.00204 -3.05394 -0.96917 1.14699 1.11861 -3.07981 -0.96365 -1.04916 1.03560 -3.13142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.023283 0.004644 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.397074e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 20 20 20 21 21 21 22 22 22 19 22 18 20 18 7 11 25 11 19 17 19 8 23 24 9 12 10 26 14 16 13 15 27 17 18 15 28 29 30 31 32 33 21 34 35 36 37 38 39 40 41 1.8117 1.8796 1.3925 1.4962 1.2733 1.4714 1.3638 1.034 1.3792 1.3497 1.358 1.3773 1.527 1.1044 1.1074 1.4156 1.4162 1.4174 1.0977 1.4189 1.5196 1.4521 1.4122 1.0972 1.4193 1.4669 1.413 1.0967 1.0959 1.1056 1.1068 1.1035 1.0936 1.531 1.1038 1.1017 1.1059 1.1036 1.1027 1.0991 1.099 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 19 18 7 7 11 11 17 4 4 4 8 8 23 7 7 9 8 8 10 9 9 14 4 4 5 8 8 15 11 11 17 10 10 15 12 12 14 10 10 10 30 30 31 6 6 13 2 2 3 1 1 5 2 2 2 21 21 34 20 20 20 36 36 37 1 1 1 39 39 40 1 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 20 11 25 25 19 19 8 23 24 23 24 24 9 12 12 10 26 26 14 16 16 5 13 13 15 27 27 17 18 18 15 28 28 14 29 29 30 31 32 31 32 32 13 33 33 3 13 13 5 6 6 21 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 100.8207 116.6651 124.2842 120.5966 115.119 117.6514 114.6915 113.2727 106.4469 109.1368 110.6153 109.4833 107.7022 120.6362 120.1576 119.1792 121.5 119.0826 119.4172 118.4063 120.6201 120.9723 118.5301 121.6606 119.8093 120.0616 119.8746 120.0639 116.402 121.2183 122.3789 120.6574 119.4794 119.8627 120.1935 119.9537 119.8522 111.4492 111.1505 111.4783 107.0245 107.9085 107.6203 124.0076 116.615 119.3774 122.1933 113.1178 124.6882 119.4148 113.147 127.4381 110.7424 108.5612 103.3476 111.3979 112.1231 110.3356 109.5956 110.9473 110.8289 108.2168 108.1634 109.0074 109.8154 109.8433 105.4967 109.9244 110.8209 110.8533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 22 22 19 19 19 20 20 18 18 18 11 11 11 25 25 25 7 7 25 25 19 19 11 11 19 19 17 17 4 4 23 23 24 24 7 7 12 12 7 7 9 9 8 8 26 26 9 9 16 16 9 9 9 14 14 14 4 4 5 5 8 8 27 27 11 11 18 18 11 11 17 17 10 10 28 28 2 2 2 34 34 34 35 35 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 19 19 22 22 22 18 18 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 19 19 17 17 19 19 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 21 21 21 21 21 21 21 21 5 6 39 40 41 3 13 21 34 35 8 23 24 8 23 24 5 13 5 13 4 13 1 6 13 33 1 5 9 12 9 12 9 12 10 26 10 26 15 27 15 27 14 16 14 16 15 28 15 28 30 31 32 30 31 32 17 18 17 18 14 29 14 29 6 33 6 33 2 3 2 3 12 29 12 29 36 37 38 36 37 38 36 37 0.2103 -179.9061 61.0908 -59.915 -179.4386 -1.6874 178.6136 -85.9175 36.6779 153.8351 118.7637 -3.0122 -118.9901 -61.068 177.1561 61.1782 -1.1678 178.8339 178.6722 -1.3261 179.9226 -0.079 179.8118 -0.0533 -0.0548 -179.965 -179.7519 0.1203 -48.7287 133.1757 70.6833 -107.4122 -170.7817 11.1227 -177.8891 2.2777 0.225 -179.6083 177.6529 -2.353 -0.4704 179.5238 0.1842 -179.4038 -179.9831 0.4289 -0.3532 179.9094 179.2332 -0.5042 -51.6113 67.6825 -172.25 128.8114 -111.8948 8.1727 -179.8707 -0.1975 0.131 179.8042 0.3063 -179.9499 -179.6878 0.056 -0.062 179.8458 -179.7311 0.1768 -179.9388 0.3711 -0.2854 -179.9755 0.1123 -179.6318 179.8487 0.1046 -174.9825 -55.5371 65.712 64.0882 -176.4664 -55.2173 -60.1204 59.325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 0 298.2550999999998 AuxInfo=1/0/N:21,16,22,20,15,14,12,9,7,17,10,8,13,11,18,19,4,6,5,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1/rA:41SOO1NN2N2CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s9;s4s5;s8;s11;s10;s12s14;s10;s6s13;s2s3s13;s1s5s6;s2;s20;s1;s7;s7;s4;s9;s12;s14;s15;s16;s16;s16;s17;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.529686 0.000000 6.757456 2.263213 0.000000 5.054626 4.270959 2.751897 0.000000 2.687912 4.791996 4.342038 2.367351 0.000000 2.628007 4.042663 4.815705 4.172566 2.440898 0.000000 5.257525 5.757373 4.137525 1.487102 2.806981 5.097015 0.000000 6.763459 6.453998 4.462626 2.447051 4.290201 6.488472 1.508257 0.000000 7.569907 6.629836 4.547936 3.090533 5.069352 7.114300 2.517137 1.400174 0.000000 8.956086 7.616173 5.422495 4.375844 6.447280 8.468187 3.810017 2.430191 1.403966 0.000000 3.974646 3.686828 2.946627 1.360418 1.401228 2.812596 2.491510 3.740468 4.373986 5.697518 0.000000 7.548421 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7.775891 3.565543 0.000000 6.016831 6.211237 4.354890 2.111802 3.599706 5.831653 1.107384 2.164761 3.454884 4.634008 3.206385 2.623268 4.435851 4.845722 4.031944 5.987868 5.582436 4.839933 4.914847 7.030655 7.260930 5.224925 1.786011 0.000000 5.995888 3.863754 1.883430 1.033998 3.266754 4.742638 2.187014 2.884011 3.361032 4.581655 2.031335 3.876259 2.582526 5.252539 4.964091 5.540062 3.981959 2.484859 4.364461 4.601530 5.094891 5.935176 3.022472 2.561639 0.000000 5.457050 5.807168 4.499259 2.786269 3.410809 5.136580 2.750606 2.172408 1.097697 2.177658 3.162974 3.433473 4.087053 3.432689 3.911501 2.753069 4.957255 4.637229 4.391872 6.755276 7.726243 5.029073 2.949184 3.807229 3.215099 0.000000 7.859298 7.991202 5.852969 3.958193 5.572388 7.901470 2.755062 2.181131 3.438303 3.943906 5.207666 1.097188 6.415411 3.443111 2.179615 5.463426 7.637304 6.612993 6.917380 8.600618 8.914004 6.747233 3.398200 2.365378 4.128716 4.340812 0.000000 9.413055 9.453024 7.585528 6.207604 7.470817 9.458020 5.455406 3.928964 3.431914 2.178866 7.164362 3.441149 8.137046 1.096684 2.177714 2.762655 9.207988 8.262380 8.599684 9.965255 10.816997 8.418779 5.913511 5.920960 6.274339 4.341366 4.346484 0.000000 9.500251 9.531846 7.376599 5.788653 7.347084 9.612432 4.727060 3.442975 3.909695 3.450557 6.994072 2.177348 8.121651 2.176935 1.095879 4.733113 9.335936 8.212997 8.643665 10.013161 10.537866 8.313210 5.298419 4.716466 5.842002 5.007374 2.509064 2.504549 0.000000 7.117151 7.997823 6.886135 5.498939 5.788831 7.191769 5.247372 4.186550 2.826350 2.181833 5.783559 4.883217 6.539791 3.339546 4.543826 1.105625 7.172214 7.022082 6.493732 8.828508 9.995527 6.563747 5.301277 6.221996 5.827683 2.717567 5.961676 3.608743 5.463401 0.000000 7.989427 7.318237 6.095503 5.354146 6.213423 7.480277 5.374813 4.250013 2.927663 2.178947 5.803028 4.868899 6.317904 3.240366 4.463911 1.106753 7.133014 6.423651 6.998192 7.887993 9.084258 7.646999 5.761992 6.269965 5.358962 2.910103 5.943925 3.450966 5.348819 1.778716 0.000000 8.764271 8.949838 7.550908 6.384511 7.166810 8.720024 6.006484 4.649429 3.467505 2.180599 6.960060 4.883757 7.716500 2.665393 4.074517 1.103526 8.539709 7.946317 8.027074 9.558852 10.679149 8.081855 6.286632 6.811742 6.517473 3.818511 5.961086 2.411629 4.758963 1.786203 1.783840 0.000000 4.762732 2.422188 4.027733 4.619110 3.863261 2.090703 5.939239 6.887677 6.729193 7.926345 3.441931 8.211908 2.175610 9.094501 9.220211 8.173893 1.093632 2.756182 3.292652 3.831257 4.587480 6.134403 5.918427 6.536813 4.722671 5.832837 8.576399 10.035825 10.236157 7.928215 7.755180 9.266194 0.000000 8.492176 2.123304 2.424551 5.080177 6.331593 6.107531 6.440543 6.864058 6.784861 7.610129 5.040924 7.757370 4.003152 8.423656 8.490410 7.942028 4.763109 2.582247 6.699385 1.103774 2.189806 9.218309 7.144479 6.767406 4.272753 6.332773 8.082956 9.193808 9.300427 8.285427 7.187894 8.846954 4.503862 0.000000 8.559968 2.052666 3.742697 6.164937 6.853087 5.950877 7.616256 8.196147 8.027390 8.919758 5.743898 9.233080 4.412660 9.880061 10.022192 9.102778 4.638106 3.276376 6.867487 1.101667 2.197249 9.616734 8.140149 8.012117 5.546960 7.390559 9.577745 10.665387 10.896430 9.278194 8.322653 10.052628 3.984071 1.810288 0.000000 9.861546 3.444052 4.140990 6.724328 7.869564 7.385741 8.053511 8.745641 8.943994 9.879033 6.636303 9.523208 5.528124 10.569567 10.406330 10.372119 6.065340 4.207328 8.116903 2.168554 1.105923 10.704060 8.731993 8.108555 5.935799 8.552887 9.607591 11.387999 11.116715 10.720739 9.675791 11.283196 5.599630 2.552831 2.536730 0.000000 8.590138 2.723435 4.022276 6.224555 6.901883 6.101792 7.600783 8.534795 8.771434 9.879081 5.839832 9.465195 4.628585 10.686701 10.499411 10.401706 4.875375 3.626367 6.942961 2.183982 1.103567 9.590518 8.087673 7.690982 5.654769 8.254685 9.528991 11.599779 11.291103 10.585488 9.804306 11.402483 4.329764 3.106964 2.551072 1.789969 0.000000 8.572638 2.801958 2.877460 5.203668 6.436992 6.299137 6.473801 7.306063 7.683106 8.739897 5.201837 8.071941 4.287168 9.382427 9.080878 9.420134 5.036596 3.055870 6.826570 2.181859 1.102733 9.244524 7.138600 6.440222 4.459585 7.354394 8.069636 10.284361 9.791291 9.747059 8.872615 10.370045 4.846043 2.513804 3.110225 1.788691 1.796265 0.000000 2.478148 7.527882 6.947192 4.565758 2.809875 4.335702 4.162850 5.158348 5.540049 6.724803 4.066348 6.097985 5.178810 7.453077 7.182336 7.494730 5.207456 6.515917 3.029278 8.901271 9.327264 1.099055 3.097205 4.563390 5.582926 5.176717 6.203326 8.430603 8.003316 7.001216 7.953763 8.388249 6.231845 9.077130 9.568633 10.402949 9.292995 8.844486 0.000000 2.478521 7.511255 6.925517 4.541734 2.789911 4.328178 4.149087 4.696151 4.632315 5.640920 4.044793 5.757779 5.160139 6.538218 6.590639 6.146505 5.194703 6.497150 3.018829 8.890888 9.590590 1.099042 3.129401 4.897333 5.552093 4.143358 6.168919 7.422410 7.504294 5.494598 6.648151 7.009650 6.221079 8.944146 9.468807 10.639432 9.673984 9.210640 1.799743 0.000000 2.418977 8.653958 8.313720 6.003140 3.997898 4.972085 5.624380 6.346533 6.417232 7.412892 5.363870 7.303748 6.338707 8.232983 8.186276 7.905971 6.093195 7.759173 3.793276 10.094372 10.671957 1.101209 4.539177 6.178493 7.026619 5.947983 7.558955 9.097431 9.022730 7.195179 8.430318 8.724753 7.037290 10.292485 10.633929 11.758321 10.595610 10.306357 1.811346 1.811688 0.000000 0.2443826 0.1688598 0.1139522 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= 254 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 12822 LenP2D= 39301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.09D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1332.17718731530 -1332.20705080179 -0.029863486491 -1332.47240971053 -0.265358908738 -1332.38724891542 0.085160795108 -1332.57651787913 -0.189268963702 -1332.58509801762 -0.008580138493 -1332.58611208275 -0.001014065127 -1332.58666128830 -0.000549205552 -1332.58668216632 -0.000020878026 -1332.58669400783 -0.000011841508 -1332.58669775741 -0.000003749573 -1332.58669610262 0.000001654788 -1332.58669951469 -0.000003412075 -1332.58669958752 -0.000000072826 -1332.58669959234 -0.000000004819 -1332.58669959250 -0.000000000167 -1332.58669959258 -0.000000000080 -1332.58669959259 -0.000000000010 -1332.58669959 18 1.327840843224e+03 -6.791940528751e+03 2.297525858472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58019138e+00 5.52046641e-01 -1.37099348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035455309 -0.010517078 0.004804352 0.017738816 -0.005930194 0.003600008 -0.068542866 0.018118239 -0.008987836 -0.008729300 -0.006539386 -0.001344213 -0.014284828 0.013197533 -0.001106654 0.007178629 -0.011018440 -0.000072745 0.009680414 -0.007656282 0.000472292 0.011760944 -0.007390350 -0.000973589 -0.001213455 0.000808321 -0.000576500 -0.003766080 0.002616896 0.004625697 0.004948784 -0.010631451 0.000251294 0.000515118 -0.001441759 -0.004706792 0.002233399 -0.003218111 -0.000470335 -0.003650019 0.001512508 -0.000269324 -0.004730081 -0.000302777 -0.011987089 -0.005969949 0.005341198 0.009887047 0.000483135 0.003231125 0.000477946 0.047858335 -0.016439968 0.007049354 -0.005176509 0.025136112 0.001838721 0.005767112 0.002573668 0.008309259 -0.004653778 0.003517204 -0.009500628 -0.026865921 -0.011797457 -0.005662712 0.001731992 0.005316072 -0.003805264 -0.002340520 0.004471181 0.004926394 0.008775343 -0.004077166 0.000847433 0.002320822 -0.000541292 0.005192512 0.003370793 -0.002478412 -0.003555088 -0.005023647 0.002056295 0.000391988 -0.001961480 -0.000040294 -0.003888771 0.000588471 -0.002420495 0.003726217 0.001862167 0.003051612 0.002259328 -0.003464428 0.000699579 -0.002296488 -0.004660910 -0.004364258 -0.001205692 0.000257035 0.002998468 -0.000539917 -0.004286481 0.006343067 -0.000948553 0.000028298 0.006117195 0.001631462 0.005233166 -0.000825567 0.000027038 -0.002207531 -0.000525680 0.000876696 0.000415652 0.001545790 -0.002050473 -0.000315140 0.001062877 0.002309628 0.003639190 -0.001558523 0.000443998 0.068542866 0.010448271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.60176115660 -1332.60177821305 -0.000017056452 -1332.60177772866 0.000000484388 -1332.60177830735 -0.000000578687 -1332.60177831795 -0.000000010596 -1332.60177832489 -0.000000006948 -1332.60177832517 -0.000000000279 -1332.60177832519 -0.000000000016 -1332.60177832524 -0.000000000048 -1332.60177833 9 1.327021517258e+03 -6.794938536113e+03 2.299502759341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.098741 -18.809898 -18.767423 -14.032296 -14.009689 -14.003539 -10.038910 -10.004906 -9.998196 -9.961592 -9.955898 -9.940965 -9.934087 -9.920108 -9.917735 -9.917654 -9.907529 -9.905653 -9.903837 -9.901889 -9.897619 -9.893033 -7.699866 -5.723011 -5.717389 -5.709847 -1.011522 -0.935176 -0.924889 -0.875280 -0.813391 -0.781486 -0.754204 -0.721317 -0.711066 -0.696651 -0.686040 -0.639792 -0.635566 -0.619780 -0.594621 -0.583708 -0.571050 -0.542725 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0.31154 -0.91097 -1.42317 0.79940 -0.66245 -0.10963 -0.02482 0.56010 -0.94627 -0.36383 -1.21510 -0.64623 -0.22060 0.19244 -0.09343 0.51430 -0.23351 -0.04847 -0.23168 0.14736 0.15994 -0.38593 -0.04200 -0.10130 0.00074 -0.02208 -0.01644 0.08485 -0.00128 -0.00457 -0.00323 -0.00228 -0.06645 -0.09974 -0.04533 0.01126 -0.00529 0.00698 -0.02798 0.02297 -0.00992 0.00659 0.01864 -0.00216 0.01286 -0.01435 0.04787 -0.00706 0.00054 0.01679 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74108 1.22729 0.97848 1.00702 1.09448 0.83020 1.80035 1.78971 1.80457 0.21048 0.21194 0.21000 0.72572 0.59100 0.77690 0.63531 0.31447 0.76296 1.13238 0.85930 0.94838 0.90392 1.18917 1.00333 1.22652 0.38647 0.20402 0.43001 1.13250 0.85922 0.96646 0.87677 1.06712 1.26587 1.05178 0.31381 0.43325 0.35073 1.15912 0.83110 0.82109 0.74766 1.02198 1.01902 1.07586 0.22159 0.17894 0.30013 1.15961 0.83043 0.87256 0.72663 1.00350 1.01312 0.95388 0.17157 0.07628 0.21529 1.15977 0.83029 0.88914 0.74406 1.02346 0.93466 0.96706 0.24619 -0.10514 0.28186 1.17425 0.81416 0.72606 0.72179 0.85094 0.89394 0.91728 0.07987 0.16889 0.20890 1.17441 0.81400 0.75747 0.37512 0.89296 0.76757 0.92142 -0.14481 0.21147 -0.28817 1.17435 0.81393 0.74649 0.59088 0.92701 0.77329 0.92251 0.13372 0.24189 0.17317 1.17443 0.81401 0.75850 0.38663 0.91779 0.74902 0.90132 -0.23600 0.20741 -0.12104 1.17441 0.81395 0.77515 0.27115 0.84579 0.89267 0.80892 0.06462 0.02886 0.09928 1.17438 0.81407 0.74953 0.56503 0.91632 0.77109 0.92912 0.09200 0.25847 0.19694 1.17417 0.81400 0.73912 0.45072 0.89680 0.87588 0.88868 0.03295 -0.04456 0.13456 1.17441 0.81407 0.75258 0.55435 0.92907 0.76684 0.91236 0.18050 0.25358 0.09296 1.17442 0.81414 0.75611 0.51498 0.92613 0.75240 0.92524 0.05638 0.24351 0.04281 1.17419 0.81431 0.72306 0.73450 0.93002 0.92524 0.87618 0.24704 0.22981 0.15863 1.17446 0.81395 0.77142 0.54228 0.87199 0.90000 0.79569 0.18498 0.11871 0.18833 1.17458 0.81378 0.79803 0.25743 0.78463 0.89829 0.77270 0.09389 0.05272 0.12864 1.17444 0.81421 0.77490 0.54425 0.84029 0.89004 0.81044 0.26051 0.05077 0.24888 1.17445 0.81418 0.75160 0.60576 0.97761 0.65563 0.93764 0.15089 0.05803 0.13037 1.17423 0.81440 0.72797 0.67478 0.91542 0.92081 0.88223 0.19641 0.20899 0.15040 1.17428 0.81433 0.72705 0.81157 0.86648 0.91163 0.91510 0.18300 0.20710 0.21761 0.50475 0.23078 0.51329 0.25796 0.46808 0.16645 0.51518 0.23936 0.51608 0.25161 0.51634 0.25052 0.51626 0.25870 0.50843 0.26086 0.50725 0.25814 0.51121 0.26601 0.51210 0.20453 0.51020 0.25402 0.51580 0.25902 0.50694 0.27410 0.50840 0.26196 0.50841 0.24267 0.50571 0.22031 0.50535 0.21809 0.50596 0.24958 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 35 36 37 38 39 40 41 S O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.288040 -0.283498 -0.317504 -0.376490 -0.022877 0.028630 -0.556094 0.518559 -0.497248 0.447912 0.225215 -0.466950 0.037671 -0.430717 -0.206115 -0.812984 -0.361810 0.225308 -0.408738 -0.256155 -0.665629 -0.828130 0.264474 0.228754 0.365473 0.245457 0.232317 0.233136 0.225040 0.230711 0.234604 0.222782 0.283374 0.235786 0.225175 0.218963 0.229648 0.248914 0.273972 0.276566 0.244456 0.00000 -9.45683054e-01 6.87127466e-01 -6.16371118e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4037 1.7465 -1.5667 3.3589 -138.4531 -122.2813 -134.7465 14.7829 -7.2882 7.4265 -6.6261 9.5457 -2.9196 14.7829 -7.2882 7.4265 -136.8114 82.7458 -92.5699 40.5243 75.9593 -42.6579 -50.1461 24.0286 -14.0578 17.9744 -6557.7555 -4171.2235 -1259.2800 -247.0243 -560.4116 -233.9298 255.2126 -470.0145 249.8332 -1969.7501 -1323.3771 -1061.4271 136.2204 -191.0327 -96.9240 0 -1332.6017783 4.811E-9 8.49E-6 -4.9263547,7.0969913,-2.1706366,10.9907111,-5.4186131,5.5214111 C01 [X(C16H19N3O2S1)] -0.9456831 0.6871275 -0.6163711 @ 0.000003513 -0.000014512 0.000002831 0.000010244 0.000014587 0.000015588 -0.000011230 0.000005322 0.000001515 -0.000026587 0.000010456 0.000012573 -0.000003441 -0.000005626 0.000001501 -0.000001485 0.000000155 0.000008521 0.000021002 0.000009873 0.000003733 -0.000002539 0.000004000 -0.000013040 0.000004114 -0.000010518 0.000000027 0.000018946 -0.000005624 0.000004704 0.000021958 -0.000001237 -0.000024590 0.000008215 -0.000012548 0.000001421 0.000002427 0.000014531 0.000010109 -0.000001971 0.000019391 -0.000009295 -0.000007773 -0.000001329 0.000003249 -0.000002108 -0.000013171 0.000004245 0.000000336 -0.000002254 -0.000008197 -0.000000786 -0.000021045 -0.000019034 -0.000007718 0.000017601 -0.000008478 -0.000004520 -0.000013408 0.000006613 0.000001246 0.000006688 -0.000013944 0.000000506 0.000005381 0.000003345 -0.000017544 -0.000012365 -0.000001314 0.000008767 -0.000005432 0.000002160 0.000001246 -0.000002156 0.000007776 -0.000004883 -0.000002200 0.000001434 0.000001410 0.000004668 0.000000242 -0.000002328 -0.000005070 0.000001920 0.000001045 -0.000000464 -0.000000322 0.000006963 0.000009088 -0.000001721 -0.000011206 0.000010967 -0.000002206 -0.000002467 -0.000009310 -0.000002643 -0.000001628 0.000000896 0.000004321 -0.000000663 0.000001474 0.000000862 -0.000001752 0.000004805 -0.000002173 0.000000969 0.000000388 0.000002719 -0.000000524 -0.000001789 0.000003956 -0.000003047 0.000001260 0.000001848 0.000001312 0.000000020 0.000000610 0.000000794 0.000000545 -0.000001224 0.000001191 -0.000002039 0.000000359 298.2550999999998 AuxInfo=1/0/N:21,16,22,20,15,14,12,9,7,17,10,8,13,11,18,19,4,6,5,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1/rA:41SOO1NN2N2CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s9;s4s5;s8;s11;s10;s12s14;s10;s6s13;s2s3s13;s1s5s6;s2;s20;s1;s7;s7;s4;s9;s12;s14;s15;s16;s16;s16;s17;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000295796 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H19N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2550999999998 0 1 AuxInfo=1/0/N:21,16,22,20,15,14,12,9,7,17,10,8,13,11,18,19,4,6,5,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1/rA:41SOO1NN2N2CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s9;s4s5;s8;s11;s10;s12s14;s10;s6s13;s2s3s13;s1s5s6;s2;s20;s1;s7;s7;s4;s9;s12;s14;s15;s16;s16;s16;s17;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10991.inp" -scrdir="/scratch/" chk=000295796-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 000295796 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000080 0.000030 0.112465 0.026953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.426659e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1835.8125181072 266 616 266 84 84 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 41 41 41 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 0 0 0 0 0 0 0 298.2550999999998 AuxInfo=1/0/N:21,16,22,20,15,14,12,9,7,17,10,8,13,11,18,19,4,6,5,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1/rA:41SOO1NN2N2CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s9;s4s5;s8;s11;s10;s12s14;s10;s6s13;s2s3s13;s1s5s6;s2;s20;s1;s7;s7;s4;s9;s12;s14;s15;s16;s16;s16;s17;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.655774 0.000000 6.826248 2.334434 0.000000 5.095238 4.308077 2.716331 0.000000 2.739710 4.834704 4.325959 2.357716 0.000000 2.672264 4.131385 4.877076 4.193363 2.445197 0.000000 5.341659 5.779052 4.056263 1.471420 2.851482 5.147151 0.000000 6.287819 6.539668 4.657371 2.504496 3.939787 6.173601 1.527045 0.000000 6.225753 6.481175 4.846417 3.024273 4.080291 6.049271 2.557105 1.415570 0.000000 7.405717 7.561679 5.905084 4.390502 5.442719 7.312058 3.869166 2.471721 1.417360 0.000000 4.016335 3.743704 2.950642 1.363798 1.379181 2.829979 2.507146 3.583505 3.778033 5.157837 0.000000 7.527943 7.673868 5.596392 3.680115 5.244598 7.535744 2.551533 1.416187 2.442170 2.846732 4.882692 0.000000 4.538315 2.386353 2.428797 2.459205 2.449917 2.452494 3.839514 4.797930 4.821541 6.101826 1.452149 6.077469 0.000000 8.472224 8.557161 6.664589 5.139747 6.437839 8.484677 4.358787 2.832286 2.436299 1.418882 6.120961 2.449105 7.143575 0.000000 8.527042 8.607175 6.531862 4.856755 6.357333 8.582422 3.849526 2.450249 2.813823 2.460560 6.009378 1.412239 7.134338 1.412993 0.000000 7.776990 7.916372 6.573774 5.374229 6.109568 7.629666 5.106868 3.861902 2.551907 1.519614 5.883337 4.366275 6.624023 2.557667 3.857052 0.000000 3.932798 2.774874 3.708733 3.708091 2.769875 1.358045 4.946776 5.937661 5.834242 7.089746 2.440501 7.276442 1.419287 8.235862 8.317287 7.437359 0.000000 6.004915 1.392472 1.273312 2.929775 3.795645 3.791947 4.398063 5.177402 5.227734 6.379319 2.543344 6.306418 1.466888 7.319193 7.288586 6.901847 2.529022 0.000000 1.811702 4.911026 5.030503 3.576254 1.349742 1.377311 4.201089 5.241450 5.212534 6.506329 2.334907 6.569604 2.728230 7.606066 7.634437 6.960868 2.303034 4.195111 0.000000 8.143485 1.496230 2.754815 5.281559 6.200909 5.625831 6.713618 7.338380 7.305838 8.254774 4.998180 8.321665 3.766102 9.137319 9.167743 8.596964 4.270316 2.459205 6.383758 0.000000 8.768155 2.491014 3.336810 5.802489 6.812102 6.311772 7.166378 7.955787 8.169110 9.193527 5.614406 8.818827 4.481800 9.944503 9.774890 9.718959 5.003590 3.230810 7.031435 1.530971 0.000000 1.879564 7.621190 7.214736 4.915954 2.905856 4.124371 4.624551 5.430857 5.533020 6.632485 4.265973 6.474843 5.279950 7.496909 7.430063 7.194262 5.140971 6.683859 2.844922 9.044055 9.624338 0.000000 4.471226 6.198475 4.789809 2.074861 2.319735 4.757788 1.104429 2.176981 2.945204 4.255089 2.553879 3.198214 4.002870 4.839761 4.419825 5.378530 4.853538 4.876866 3.612593 7.298240 7.775891 3.565544 0.000000 6.016831 6.211237 4.354890 2.111802 3.599706 5.831653 1.107385 2.164762 3.454884 4.634008 3.206385 2.623268 4.435851 4.845722 4.031944 5.987868 5.582436 4.839933 4.914847 7.030655 7.260930 5.224926 1.786011 0.000000 5.995888 3.863754 1.883430 1.033997 3.266754 4.742638 2.187014 2.884011 3.361032 4.581654 2.031335 3.876259 2.582526 5.252538 4.964091 5.540061 3.981959 2.484859 4.364461 4.601530 5.094891 5.935176 3.022472 2.561640 0.000000 5.457050 5.807168 4.499260 2.786270 3.410809 5.136580 2.750606 2.172408 1.097697 2.177658 3.162973 3.433473 4.087053 3.432689 3.911501 2.753069 4.957255 4.637229 4.391872 6.755276 7.726242 5.029073 2.949185 3.807229 3.215099 0.000000 7.859298 7.991202 5.852970 3.958193 5.572388 7.901470 2.755062 2.181132 3.438303 3.943907 5.207666 1.097188 6.415411 3.443111 2.179615 5.463426 7.637304 6.612993 6.917380 8.600619 8.914005 6.747234 3.398200 2.365378 4.128717 4.340813 0.000000 9.413055 9.453023 7.585527 6.207603 7.470817 9.458020 5.455405 3.928963 3.431913 2.178866 7.164361 3.441149 8.137045 1.096684 2.177714 2.762654 9.207987 8.262379 8.599684 9.965255 10.816996 8.418780 5.913511 5.920960 6.274338 4.341366 4.346484 0.000000 9.500251 9.531846 7.376599 5.788653 7.347084 9.612432 4.727060 3.442975 3.909696 3.450557 6.994072 2.177349 8.121651 2.176936 1.095879 4.733112 9.335936 8.212998 8.643665 10.013161 10.537866 8.313210 5.298419 4.716466 5.842003 5.007374 2.509064 2.504549 0.000000 7.117151 7.997822 6.886136 5.498939 5.788831 7.191769 5.247371 4.186550 2.826349 2.181833 5.783559 4.883217 6.539791 3.339545 4.543826 1.105625 7.172213 7.022081 6.493732 8.828508 9.995526 6.563747 5.301277 6.221996 5.827683 2.717567 5.961676 3.608743 5.463401 0.000000 7.989427 7.318237 6.095503 5.354146 6.213423 7.480278 5.374813 4.250013 2.927662 2.178946 5.803028 4.868899 6.317904 3.240366 4.463911 1.106754 7.133014 6.423650 6.998192 7.887993 9.084257 7.646999 5.761992 6.269965 5.358962 2.910103 5.943926 3.450966 5.348819 1.778716 0.000000 8.764271 8.949839 7.550909 6.384512 7.166810 8.720025 6.006484 4.649429 3.467506 2.180600 6.960060 4.883757 7.716501 2.665393 4.074517 1.103527 8.539709 7.946318 8.027074 9.558853 10.679149 8.081856 6.286633 6.811743 6.517473 3.818511 5.961087 2.411629 4.758964 1.786204 1.783841 0.000000 4.762732 2.422188 4.027733 4.619110 3.863260 2.090703 5.939238 6.887677 6.729193 7.926344 3.441931 8.211907 2.175610 9.094500 9.220211 8.173892 1.093632 2.756182 3.292652 3.831257 4.587480 6.134403 5.918427 6.536813 4.722670 5.832837 8.576399 10.035824 10.236157 7.928215 7.755179 9.266194 0.000000 8.492175 2.123304 2.424551 5.080177 6.331592 6.107531 6.440543 6.864057 6.784860 7.610128 5.040924 7.757370 4.003152 8.423656 8.490410 7.942028 4.763109 2.582246 6.699385 1.103774 2.189805 9.218309 7.144479 6.767406 4.272752 6.332773 8.082957 9.193807 9.300427 8.285427 7.187894 8.846954 4.503862 0.000000 8.559967 2.052667 3.742697 6.164937 6.853087 5.950877 7.616256 8.196147 8.027390 8.919757 5.743898 9.233080 4.412660 9.880061 10.022192 9.102778 4.638106 3.276375 6.867487 1.101668 2.197248 9.616734 8.140149 8.012117 5.546960 7.390559 9.577745 10.665387 10.896431 9.278195 8.322653 10.052629 3.984071 1.810289 0.000000 9.861545 3.444052 4.140989 6.724328 7.869563 7.385740 8.053510 8.745640 8.943993 9.879032 6.636302 9.523208 5.528123 10.569566 10.406330 10.372118 6.065339 4.207328 8.116903 2.168553 1.105923 10.704060 8.731993 8.108555 5.935799 8.552887 9.607591 11.387998 11.116715 10.720738 9.675790 11.283196 5.599629 2.552831 2.536729 0.000000 8.590137 2.723435 4.022276 6.224555 6.901882 6.101791 7.600783 8.534795 8.771434 9.879081 5.839832 9.465194 4.628584 10.686700 10.499411 10.401705 4.875375 3.626367 6.942962 2.183982 1.103567 9.590518 8.087673 7.690982 5.654768 8.254685 9.528991 11.599778 11.291102 10.585488 9.804306 11.402483 4.329765 3.106964 2.551071 1.789968 0.000000 8.572638 2.801958 2.877460 5.203668 6.436992 6.299136 6.473801 7.306062 7.683106 8.739897 5.201837 8.071941 4.287168 9.382426 9.080878 9.420134 5.036596 3.055870 6.826570 2.181859 1.102733 9.244524 7.138600 6.440222 4.459585 7.354394 8.069636 10.284360 9.791291 9.747059 8.872615 10.370045 4.846043 2.513804 3.110225 1.788691 1.796265 0.000000 2.478148 7.527882 6.947192 4.565759 2.809876 4.335702 4.162851 5.158349 5.540050 6.724803 4.066348 6.097985 5.178810 7.453077 7.182336 7.494730 5.207456 6.515917 3.029278 8.901271 9.327264 1.099055 3.097205 4.563390 5.582926 5.176718 6.203326 8.430603 8.003317 7.001216 7.953763 8.388250 6.231845 9.077130 9.568633 10.402949 9.292995 8.844486 0.000000 2.478521 7.511254 6.925517 4.541734 2.789911 4.328178 4.149086 4.696150 4.632314 5.640919 4.044792 5.757778 5.160139 6.538218 6.590639 6.146504 5.194703 6.497149 3.018828 8.890887 9.590589 1.099042 3.129401 4.897333 5.552092 4.143358 6.168919 7.422410 7.504294 5.494598 6.648151 7.009650 6.221079 8.944145 9.468807 10.639431 9.673983 9.210640 1.799742 0.000000 2.418978 8.653958 8.313720 6.003141 3.997898 4.972086 5.624380 6.346533 6.417232 7.412892 5.363870 7.303748 6.338707 8.232983 8.186276 7.905971 6.093196 7.759173 3.793275 10.094372 10.671957 1.101209 4.539177 6.178493 7.026619 5.947983 7.558955 9.097430 9.022730 7.195179 8.430319 8.724753 7.037290 10.292485 10.633929 11.758321 10.595610 10.306357 1.811345 1.811688 0.000000 C16H19N3O2S 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 0 0 0 0 0 0 0 298.2550999999998 AuxInfo=1/0/N:21,16,22,20,15,14,12,9,7,17,10,8,13,11,18,19,4,6,5,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1/rA:41SOO1NN2N2CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s9;s4s5;s8;s11;s10;s12s14;s10;s6s13;s2s3s13;s1s5s6;s2;s20;s1;s7;s7;s4;s9;s12;s14;s15;s16;s16;s16;s17;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2443826 0.1688598 0.1139522 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= 15225 NPrTT= 76763 LenC2= 12822 LenP2D= 39301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.09D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1332.19815848645 -1332.18435483296 0.013803653489 -1332.44650788465 -0.262153051690 -1332.34606187387 0.100446010781 -1332.58063579757 -0.234573923700 -1332.59857173634 -0.017935938777 -1332.60056288339 -0.001991147041 -1332.60147000942 -0.000907126030 -1332.60150957470 -0.000039565284 -1332.60151323511 -0.000003660412 -1332.60168560261 -0.000172367494 -1332.60168864247 -0.000003039860 -1332.60168708723 0.000001555231 -1332.60168936269 -0.000002275455 -1332.60168939833 -0.000000035637 -1332.60168939918 -0.000000000852 -1332.60168939929 -0.000000000107 -1332.60168939931 -0.000000000022 -1332.60168940 18 1.327022061208e+03 -6.794939962318e+03 2.299503693603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 6.95D+02 1.94D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.81D+02 2.57D+00. 123 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.28D+00 1.40D-01. 123 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 5.40D-04 2.63D-03. 87 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.66D-07 8.59D-05. 13 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 2.72D-11 8.88D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 5.00D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 594 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.972 3.246 271.286 -23.783 7.865 173.754 450.491 -34.103 518.633 -78.178 44.096 332.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5148.100S 2018-04-18T04:53:35.000+02:00 -88.09873 -18.80989 -18.76742 -14.03229 -14.00967 -14.00353 -10.03890 -10.00488 -9.99818 -9.96159 -9.95588 -9.94096 -9.93407 -9.92011 -9.91773 -9.91765 -9.90753 -9.90565 -9.90383 -9.90189 -9.89762 -9.89303 -7.69986 -5.72300 -5.71738 -5.70984 -1.01152 -0.93517 -0.92488 -0.87527 -0.81338 -0.78148 -0.75420 -0.72131 -0.71106 -0.69665 -0.68604 -0.63979 -0.63556 -0.61978 -0.59462 -0.58370 -0.57104 -0.54272 -0.52615 -0.51944 -0.48788 -0.48208 -0.47068 -0.45749 -0.44099 -0.42667 -0.41739 -0.41398 -0.40622 -0.40349 -0.39720 -0.39183 -0.38639 -0.38307 -0.37498 -0.37313 -0.36388 -0.36149 -0.36048 -0.34985 -0.34768 -0.33638 -0.33144 -0.32094 -0.30982 -0.30089 -0.30029 -0.29783 -0.29699 -0.27979 -0.26278 -0.26080 -0.23888 -0.22679 -0.21824 -0.21169 -0.20565 -0.20085 -0.09390 -0.05668 -0.04189 -0.03463 -0.01409 0.00363 0.03612 0.04580 0.08413 0.08635 0.08887 0.09143 0.09644 0.09898 0.09968 0.10865 0.11855 0.13039 0.13382 0.14006 0.14461 0.14498 0.14788 0.15197 0.15430 0.16191 0.16316 0.16525 0.16884 0.17112 0.17878 0.18119 0.18874 0.19045 0.19798 0.20538 0.20827 0.21970 0.23056 0.23860 0.24076 0.24439 0.25057 0.25610 0.25816 0.26166 0.26651 0.26949 0.27383 0.27653 0.28196 0.29395 0.29843 0.30417 0.30827 0.31222 0.32103 0.33059 0.33251 0.33827 0.34578 0.34797 0.35506 0.36193 0.36436 0.37430 0.37548 0.38421 0.39524 0.39943 0.40125 0.40604 0.41489 0.41974 0.42269 0.42773 0.43872 0.44051 0.44429 0.44734 0.45082 0.46107 0.47157 0.48627 0.49256 0.51686 0.52513 0.53308 0.54132 0.54977 0.55594 0.56199 0.59581 0.60428 0.61111 0.62576 0.63000 0.64151 0.65355 0.66622 0.67288 0.68726 0.71717 0.72121 0.72467 0.73086 0.74639 0.75904 0.76826 0.80910 0.81399 0.82854 0.84575 0.86925 0.87934 0.88717 0.90173 0.91321 0.92406 0.92886 0.93769 0.95251 0.95949 0.97727 0.99662 0.99916 1.03567 1.04344 1.04851 1.05977 1.06184 1.07016 1.07802 1.08169 1.08669 1.08982 1.09794 1.11259 1.12610 1.16076 1.17563 1.18724 1.20191 1.23302 1.25531 1.27033 1.29420 1.30734 1.32608 1.36966 1.43667 1.44638 1.47599 1.56644 1.68477 1.76598 5.11502 5.12658 5.19811 7.43044 22.30396 22.34105 22.43964 22.48472 22.54222 22.55105 22.55328 22.56997 22.60124 22.61364 22.62118 22.64102 22.67184 22.70301 22.70774 22.78829 31.50608 31.51782 31.57102 41.51184 41.55447 191.68523 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 35 36 37 38 39 40 41 S O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.288087 -0.283526 -0.317556 -0.376749 -0.023159 0.028454 -0.555998 0.518642 -0.497227 0.447891 0.225721 -0.466945 0.037380 -0.430731 -0.206113 -0.812975 -0.361645 0.225425 -0.408475 -0.256165 -0.665524 -0.828120 0.264441 0.228720 0.365500 0.245411 0.232310 0.233144 0.225036 0.230706 0.234592 0.222775 0.283314 0.235791 0.225165 0.218945 0.229608 0.248877 0.273961 0.276562 0.244448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N N N C C C C C C C C C C C C C C C C 0.288087 -0.283526 -0.317556 -0.011249 -0.023159 0.028454 -0.062837 0.518642 -0.251817 0.447891 0.225721 -0.234635 0.037380 -0.197586 0.018924 -0.124902 -0.078330 0.225425 -0.408475 0.204791 0.031907 -0.033149 0.00000 6.68417238e-01 -1.08928475e+00 -3.36129880e-01 2.63972093e+02 3.24554607e+00 2.71285612e+02 -2.37833082e+01 7.86483237e+00 1.73753862e+02 -38.4582 -8.0318 -5.5421 -0.0018 -0.0011 -0.0007 2.0658 5.6152 16.8022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.4241 3.3288 16.7008 26.7751 33.9914 39.8058 70.6660 93.8306 103.3810 110.1333 116.9322 126.9764 149.4872 182.2966 195.7336 210.4129 215.7139 245.8286 259.0705 271.3691 299.7555 336.6592 351.3617 357.1973 410.5811 427.0426 437.5035 449.1848 486.4204 510.6410 520.6278 547.8255 606.0260 623.0965 649.5955 663.0812 699.9996 706.1656 707.4633 730.2963 750.4374 781.5039 789.6555 814.2167 826.2938 833.4864 888.2798 901.3112 911.0989 922.4988 954.6408 976.9746 981.9354 984.3229 987.7204 990.6513 1002.3524 1018.7750 1030.1709 1049.6503 1078.2993 1094.6728 1103.6917 1137.7317 1155.0020 1163.6559 1183.4463 1198.5227 1246.3133 1263.9529 1277.8262 1286.6469 1306.1887 1307.6875 1336.5404 1347.3542 1357.2840 1368.2486 1381.2209 1389.9881 1397.8697 1409.7294 1427.8146 1434.8408 1437.9376 1452.3547 1456.6677 1462.3473 1469.7357 1470.8638 1473.5278 1484.0095 1486.5530 1529.2854 1581.9593 1594.6643 1601.8254 1619.6724 2977.4766 2990.1237 2993.5419 3021.6285 3032.5726 3055.1703 3056.6439 3085.2224 3088.8119 3094.9530 3115.3722 3120.2663 3120.8736 3126.0211 3146.2020 3150.6464 3152.4624 3166.8534 3342.6754 1.0218 4.3116 4.2843 4.7396 3.0246 3.6967 4.5686 6.2450 2.4587 3.7778 1.3906 3.1961 6.7461 3.4440 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