Gaussian 09 GINC-KIMIK2121 CBGUSER 000005316 EM64L-G09RevD.01 14-Apr-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 222.15429999999986 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,15,8,7,4,5,6,2,3,1/E:(1,2)(13,14)/CRV:4.3,7.3,10.1,12.1,13.1,14.1/rA:26SO1O1O1OO1NCCCCC3CCC3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1s7;s7s8;s9;s4s7s11;s8;s8;s5s6s10;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11014.inp" -scrdir="/scratch/" chk=000005316.chk nprocshared=8 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 000005316 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 14 2 3 8 9 12 15 26 15 9 10 12 10 13 14 11 16 15 17 12 18 19 20 21 22 23 24 25 1.4498 1.4511 1.8505 1.7861 1.2101 1.3555 0.9809 1.222 1.4711 1.4506 1.3626 1.5409 1.5293 1.5366 1.5332 1.0935 1.4947 1.0979 1.5411 1.0934 1.0924 1.0953 1.0956 1.0953 1.0959 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 15 9 9 10 1 1 1 10 10 13 1 1 1 7 7 11 7 7 7 8 8 15 9 9 9 12 12 18 4 4 7 8 8 8 20 20 21 8 8 8 23 23 24 5 5 6 1 1 1 1 1 1 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 8 9 8 9 9 26 10 12 12 10 13 14 13 14 14 7 11 16 11 16 16 8 15 17 15 17 17 12 18 19 18 19 19 7 11 11 20 21 22 21 22 22 23 24 25 24 25 25 6 10 10 120.4576 109.3966 109.6814 108.7638 110.1351 95.5307 111.921 122.6555 95.4712 126.5223 101.5315 110.0177 109.1096 112.0212 113.9369 109.8827 98.5794 121.3071 114.2469 87.3582 112.635 116.6645 106.4038 107.4733 106.1525 115.9754 111.3703 108.9166 86.0834 115.0462 116.3344 113.5791 114.2371 109.9087 132.8276 135.8259 91.0284 110.9624 110.9997 111.761 108.0994 107.6329 107.2044 111.0645 111.3703 111.8591 107.0221 107.1442 108.1498 124.2721 110.6813 125.0465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 26 26 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 1 1 1 7 7 7 16 16 16 7 7 8 8 17 17 9 9 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 10 13 14 10 13 14 10 13 14 7 11 16 7 11 16 7 11 16 6 10 1 11 16 1 11 16 8 15 17 8 15 17 4 11 4 11 7 15 17 7 15 17 7 15 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 18 19 12 18 19 12 18 19 5 6 5 6 5 6 4 7 4 7 4 7 -149.8894 91.3201 -29.297 76.7034 -42.0872 -162.7042 -36.7594 -155.55 83.833 145.0436 -122.8246 25.3856 -80.1641 11.9677 160.1779 32.1517 124.2835 -87.5063 0.1199 -179.9975 -21.1372 -142.4093 99.719 119.3507 -1.9214 -119.7931 -5.0416 -129.8843 113.6916 -133.0326 102.1247 -14.2995 -172.2103 1.9099 -34.013 140.1071 27.6368 147.0826 -87.6154 144.9835 -95.5707 29.7313 -89.5008 29.9449 155.2469 179.3963 -60.3776 59.2501 67.2573 -172.5166 -52.8888 -60.4535 59.7726 179.4003 62.368 -178.4505 -57.2932 175.0288 -65.7898 55.3676 -58.3317 60.8498 -177.9929 -96.7423 149.0167 18.4231 1.695 -112.546 116.8605 115.7709 1.5299 -129.0636 -145.7844 34.0971 95.3537 -84.7648 -31.1907 148.6908 171.9821 -1.8284 -72.3525 113.837 54.8008 -119.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6388 LenP2D= 21543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.27D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00240 0.00390 0.00438 0.00671 0.01170 0.01457 0.02277 0.02607 0.03006 0.03217 0.04060 0.04380 0.04450 0.04837 0.05328 0.05381 0.05501 0.05595 0.05699 0.06060 0.06311 0.06643 0.06962 0.07080 0.07544 0.07772 0.08089 0.08436 0.09343 0.11114 0.12546 0.15121 0.15717 0.15906 0.15961 0.16012 0.16047 0.16150 0.16294 0.16504 0.16708 0.19511 0.22777 0.24651 0.24880 0.25195 0.25614 0.26906 0.27990 0.29393 0.29696 0.31272 0.33330 0.33952 0.34154 0.34179 0.34189 0.34245 0.34360 0.34421 0.34447 0.34467 0.34774 0.36884 0.46375 0.51138 0.52281 0.57468 0.93345 0.94743 0.98824 RFO step: Lambda=-2.50304596D-07. 1 2 3 0.00177364 0.00000273 0.00000000 0.00000334 0.00000223 0.00000223 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 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 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 3.08964 3.10352 3.99742 3.82295 2.33735 2.63419 1.88255 2.35606 2.74986 2.78486 2.72734 2.97987 2.88510 2.87924 2.92266 2.07147 2.89261 2.08621 2.95560 2.07924 2.08734 2.09239 2.08556 2.08505 2.08434 2.09028 2.08747 2.10619 1.93342 1.95852 1.89463 1.90343 1.60050 1.92175 2.13881 1.63189 2.30622 1.78760 1.81888 1.81167 1.95219 2.04076 2.01441 1.75209 1.97363 1.82749 1.57949 2.08620 2.19801 1.89687 1.90988 1.88725 1.98134 1.88830 1.89800 1.49190 2.02741 1.98737 2.01883 1.96708 1.93568 2.29404 2.41374 1.57511 1.90443 1.93779 1.96459 1.89429 1.89127 1.86964 1.92545 1.91756 1.95747 1.89178 1.87140 1.89846 2.15675 1.92665 2.19973 -1.88524 2.36154 0.24606 2.04765 0.01124 -2.10424 0.11441 -1.92200 2.24571 2.21237 -2.41218 0.03970 -1.69024 -0.03161 2.42027 0.23499 1.89363 -1.93768 0.01774 -3.11417 -0.65102 -2.63351 1.33183 1.91046 -0.07204 -2.38987 0.80459 -1.36786 2.85058 -1.50724 2.60350 0.53875 -3.04754 0.07123 -0.57863 2.54014 -0.44156 1.68799 -2.48688 1.49668 -2.65695 -0.54864 -2.40849 -0.27894 1.82937 -2.92277 -0.83568 1.26019 1.44200 -2.75410 -0.65823 -0.94826 1.13883 -3.04848 1.22215 -2.97637 -0.86269 -3.10777 -1.02311 1.09058 -0.75654 1.32812 -2.84138 -1.70530 2.54557 0.26442 0.06655 -1.96577 2.03627 2.29983 0.26752 -2.01363 -2.65777 0.49380 1.50312 -1.62851 -0.59973 2.55183 3.04878 -0.06709 -1.19380 1.97351 1.05892 -2.05696 0.00013 -0.00011 0.00017 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00005 0.00001 -0.00007 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00004 0.00000 0.00003 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00052 0.00026 0.00100 0.00037 -0.00007 0.00015 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 -0.00037 0.00015 -0.00014 -0.00017 0.00006 -0.00006 0.00007 0.00012 -0.00003 0.00013 -0.00007 0.00009 0.00014 0.00001 0.00011 0.00007 0.00032 -0.00016 0.00006 -0.00009 -0.00001 -0.00029 -0.00014 0.00011 0.00005 0.00057 -0.00005 -0.00036 0.00001 0.00000 -0.00003 0.00032 -0.00009 0.00060 -0.00036 0.00001 -0.00014 0.00002 -0.00033 0.00001 0.00006 0.00009 0.00016 0.00001 0.00005 0.00046 -0.00029 0.00061 -0.00041 -0.00032 0.00014 -0.00004 -0.00009 0.00018 0.00014 -0.00015 0.00003 0.00004 -0.00024 0.00002 0.00001 -0.00004 -0.00018 0.00013 0.00005 0.00011 -0.00016 0.00005 0.00103 0.00119 0.00098 0.00081 0.00096 0.00075 0.00094 0.00110 0.00088 -0.00075 -0.00064 -0.00041 -0.00025 -0.00014 0.00009 -0.00046 -0.00035 -0.00012 -0.00043 -0.00001 -0.00036 -0.00096 -0.00093 0.00075 0.00015 0.00018 0.00117 0.00127 0.00121 -0.00012 -0.00002 -0.00008 -0.00062 -0.00016 0.00037 0.00084 -0.00112 -0.00128 -0.00110 -0.00156 -0.00172 -0.00154 -0.00109 -0.00125 -0.00106 0.00212 0.00236 0.00204 0.00237 0.00261 0.00229 0.00206 0.00231 0.00199 0.00243 0.00223 0.00227 0.00236 0.00216 0.00220 0.00270 0.00250 0.00254 -0.00010 -0.00089 -0.00056 -0.00014 -0.00093 -0.00060 -0.00031 -0.00109 -0.00077 0.00038 0.00081 0.00073 0.00116 0.00046 0.00089 0.00067 0.00014 0.00131 0.00078 0.00101 0.00048 -0.00002 -0.00024 0.00086 -0.00002 0.00005 -0.00002 0.00002 -0.00004 -0.00004 0.00000 -0.00022 0.00023 -0.00020 0.00004 0.00005 -0.00003 0.00019 -0.00004 0.00011 0.00002 0.00000 0.00003 0.00003 -0.00006 0.00003 -0.00007 0.00002 0.00005 0.00001 -0.00019 -0.00004 0.00017 -0.00002 0.00025 0.00012 0.00016 0.00044 -0.00024 0.00000 -0.00012 -0.00002 0.00026 0.00003 -0.00010 0.00017 0.00008 -0.00007 -0.00003 -0.00008 -0.00017 0.00005 -0.00004 0.00034 -0.00003 -0.00017 0.00000 -0.00003 0.00003 0.00011 -0.00005 -0.00005 0.00004 -0.00001 -0.00003 -0.00020 -0.00006 -0.00001 0.00002 0.00015 0.00012 0.00005 0.00008 -0.00019 0.00008 -0.00010 0.00009 -0.00011 0.00010 0.00001 0.00046 0.00058 0.00060 0.00042 0.00054 0.00056 0.00025 0.00037 0.00039 -0.00003 -0.00012 0.00001 0.00003 -0.00006 0.00007 0.00000 -0.00008 0.00004 0.00009 -0.00007 -0.00048 -0.00063 -0.00046 0.00054 0.00040 0.00056 0.00074 0.00039 0.00059 -0.00055 -0.00090 -0.00070 0.00000 -0.00039 0.00099 0.00060 -0.00041 -0.00024 -0.00025 -0.00054 -0.00037 -0.00039 -0.00023 -0.00006 -0.00008 0.00173 0.00159 0.00169 0.00201 0.00187 0.00197 0.00160 0.00146 0.00156 0.00099 0.00117 0.00121 0.00075 0.00093 0.00097 0.00106 0.00124 0.00127 -0.00025 -0.00038 -0.00030 -0.00037 -0.00050 -0.00042 -0.00052 -0.00064 -0.00057 -0.00002 -0.00018 -0.00007 -0.00024 -0.00014 -0.00030 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-0.00055 0.00137 0.00144 -0.00153 -0.00152 -0.00135 -0.00210 -0.00209 -0.00193 -0.00132 -0.00131 -0.00114 0.00385 0.00395 0.00374 0.00438 0.00447 0.00426 0.00366 0.00376 0.00355 0.00342 0.00340 0.00348 0.00311 0.00309 0.00317 0.00376 0.00374 0.00382 -0.00036 -0.00127 -0.00087 -0.00052 -0.00142 -0.00102 -0.00083 -0.00174 -0.00134 0.00036 0.00063 0.00065 0.00092 0.00033 0.00059 0.00061 0.00052 0.00122 0.00113 0.00092 0.00083 3.09014 3.10353 3.99928 3.82331 2.33733 2.63432 1.88257 2.35598 2.74980 2.78484 2.72710 2.97973 2.88505 2.87913 2.92254 2.07151 2.89274 2.08623 2.95583 2.07922 2.08747 2.09235 2.08568 2.08513 2.08437 2.09031 2.08756 2.10656 1.93327 1.95839 1.89449 1.90359 1.60019 1.92186 2.13904 1.63210 2.30722 1.78732 1.81852 1.81157 1.95217 2.04099 2.01477 1.75190 1.97440 1.82721 1.57943 2.08603 2.19796 1.89637 1.90994 1.88727 1.98177 1.88842 1.89784 1.49195 2.02783 1.98710 2.01955 1.96662 1.93531 2.29422 2.41369 1.57498 1.90441 1.93787 1.96442 1.89433 1.89146 1.86952 1.92552 1.91764 1.95724 1.89168 1.87144 1.89859 2.15675 1.92659 2.19979 -1.88375 2.36331 0.24763 2.04888 0.01275 -2.10293 0.11561 -1.92053 2.24698 2.21159 -2.41294 0.03930 -1.69046 -0.03181 2.42043 0.23454 1.89319 -1.93775 0.01740 -3.11426 -0.65185 -2.63511 1.33045 1.91176 -0.07149 -2.38912 0.80651 -1.36620 2.85238 -1.50790 2.60258 0.53798 -3.04817 0.07068 -0.57726 2.54159 -0.44309 1.68647 -2.48824 1.49458 -2.65904 -0.55056 -2.40981 -0.28025 1.82823 -2.91892 -0.83173 1.26393 1.44637 -2.74962 -0.65396 -0.94460 1.14259 -3.04493 1.22557 -2.97297 -0.85920 -3.10466 -1.02002 1.09375 -0.75279 1.33186 -2.83756 -1.70566 2.54430 0.26355 0.06603 -1.96719 2.03524 2.29900 0.26578 -2.01497 -2.65741 0.49442 1.50377 -1.62758 -0.59940 2.55243 3.04939 -0.06658 -1.19257 1.97464 1.05984 -2.05613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000025 0.008531 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.884214e-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 1 1 1 1 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 14 2 3 8 9 12 15 26 15 9 10 12 10 13 14 11 16 15 17 12 18 19 20 21 22 23 24 25 1.635 1.6423 2.1153 2.023 1.2369 1.394 0.9962 1.2468 1.4552 1.4737 1.4432 1.5769 1.5267 1.5236 1.5466 1.0962 1.5307 1.104 1.564 1.1003 1.1046 1.1072 1.1036 1.1034 1.103 1.1061 1.1046 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 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 2 2 2 3 3 8 15 9 9 10 1 1 1 10 10 13 1 1 1 7 7 11 7 7 7 8 8 15 9 9 9 12 12 18 4 4 7 8 8 8 20 20 21 8 8 8 23 23 24 5 5 6 1 1 1 1 1 1 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 8 9 8 9 9 26 10 12 12 10 13 14 13 14 14 7 11 16 11 16 16 8 15 17 15 17 17 12 18 19 18 19 19 7 11 11 20 21 22 21 22 22 23 24 25 24 25 25 6 10 10 120.6756 110.7769 112.2149 108.554 109.0586 91.7017 110.1081 122.5448 93.5006 132.1365 102.4219 104.2144 103.8013 111.8524 116.9272 115.4172 100.3873 113.0808 104.7077 90.4981 119.5305 125.937 108.6824 109.4282 108.1316 113.5222 108.1917 108.7474 85.4798 116.1618 113.8677 115.6702 112.7054 110.9063 131.4389 138.2973 90.247 109.1155 111.0273 112.5625 108.5346 108.3619 107.1224 110.3201 109.868 112.1546 108.3911 107.2236 108.7735 123.5729 110.3892 126.0353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 26 26 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 1 1 1 7 7 7 16 16 16 7 7 8 8 17 17 9 9 18 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 10 13 14 10 13 14 10 13 14 7 11 16 7 11 16 7 11 16 6 10 1 11 16 1 11 16 8 15 17 8 15 17 4 11 4 11 7 15 17 7 15 17 7 15 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 18 19 12 18 19 12 18 19 5 6 5 6 5 6 4 7 4 7 4 -108.0161 135.3062 14.098 117.322 0.6443 -120.5639 6.5554 -110.1223 128.6695 126.7597 -138.2077 2.2748 -96.8437 -1.8111 138.6714 13.4642 108.4968 -111.0207 1.0165 -178.429 -37.3005 -150.8893 76.3085 109.4615 -4.1273 -136.9295 46.0996 -78.3726 163.3261 -86.3582 149.1696 30.8683 -174.6112 4.0811 -33.153 145.5393 -25.2996 96.7146 -142.4878 85.7536 -152.2321 -31.4346 -137.9965 -15.9822 104.8153 -167.4622 -47.8808 72.2038 82.6204 -157.7982 -37.7135 -54.3313 65.2501 -174.6652 70.0242 -170.5335 -49.4282 -178.0622 -58.6198 62.4854 -43.3466 76.0957 -162.799 -97.7067 145.8504 15.1499 3.8128 -112.63 116.6695 131.7706 15.3277 -115.3728 -152.2789 28.2924 86.1222 -93.3065 -34.362 146.2093 174.6822 -3.8443 -68.3995 113.074 60.6714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.15429999999986 AuxInfo=1/0/N:13,14,11,12,9,10,15,8,7,4,5,6,2,3,1/E:(1,2)(13,14)/CRV:4.3,7.3,10.1,12.1,13.1,14.1/rA:26SO1O1O1OO1NCCCCC3CCC3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1s7;s7s8;s9;s4s7s11;s8;s8;s5s6s10;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449850 0.000000 1.451137 2.518100 0.000000 4.326288 5.666868 4.210969 0.000000 4.886838 5.936716 5.340014 4.338515 0.000000 4.505047 5.305563 5.426115 4.170454 2.279503 0.000000 2.477490 3.667915 3.093588 2.358528 3.496789 2.747723 0.000000 1.850479 2.703397 2.693997 4.413327 3.296681 3.303195 2.396025 0.000000 1.786051 2.652599 2.660856 3.303779 4.802942 3.803451 1.471076 2.692829 0.000000 2.634119 3.832947 3.178881 3.118430 2.345719 2.413519 1.450582 1.540878 2.563418 0.000000 2.895953 3.866476 3.095278 2.552317 5.511218 4.658947 2.075297 3.930679 1.533202 3.401117 0.000000 3.285454 4.548155 3.422703 1.210103 4.267798 3.718338 1.362558 3.586763 2.098297 2.512633 1.541077 0.000000 2.774988 3.489887 3.015324 5.278543 3.605295 4.403666 3.680786 1.529322 4.044583 2.545637 5.099800 4.665937 0.000000 2.765320 2.924438 3.969807 5.500894 3.733538 3.160802 3.240361 1.536560 3.330567 2.580034 4.796595 4.586653 2.509625 0.000000 3.970480 4.968919 4.666400 3.718504 1.355473 1.222010 2.374924 2.574065 3.617218 1.494675 4.438664 3.351575 3.442731 2.907577 0.000000 2.447432 2.795599 3.589521 4.070554 5.204703 3.761297 2.144312 3.170434 1.093525 3.174920 2.247510 2.882117 4.639426 3.297972 3.902431 0.000000 3.085228 4.433698 3.120258 2.832701 2.420573 3.220173 2.048338 2.193768 3.193296 1.097905 3.658503 2.581136 2.619153 3.493085 2.122133 4.009515 0.000000 3.801654 4.552076 4.125798 3.050373 6.224659 5.066048 2.824060 4.828868 2.228374 4.253072 1.093403 2.217773 6.098204 5.489830 5.077906 2.487004 4.600806 0.000000 3.021664 3.972613 2.750994 2.983256 6.147624 5.581059 2.867121 4.336266 2.242748 3.976541 1.092371 2.224935 5.274700 5.375536 5.197528 3.067886 4.016094 1.789482 0.000000 3.761877 4.440233 4.063124 5.719673 3.116658 4.282691 4.214487 2.176478 4.819698 2.863847 5.885189 5.236855 1.095306 2.765569 3.301003 5.332974 2.907554 6.849469 6.161143 0.000000 2.973410 3.254956 3.232219 6.188057 4.624512 5.246703 4.465588 2.177173 4.521574 3.497499 5.661402 5.473544 1.095608 2.760745 4.402312 5.022130 3.657324 6.641575 5.743989 1.773603 0.000000 2.974569 3.926296 2.676157 4.955851 3.873590 4.934824 3.801477 2.186436 4.232064 2.763633 4.998121 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3.217528 3.065777 3.894822 2.193414 3.942492 2.956285 5.348824 5.186313 3.518538 1.104644 2.760633 3.951055 3.774011 6.199134 5.651963 3.852967 3.801330 4.370869 1.777176 1.797282 0.000000 5.505088 5.692780 6.927876 6.164623 0.996205 2.428167 4.373804 4.088800 5.199066 3.281604 6.429429 5.657177 5.236067 3.798479 1.972400 5.092968 3.450881 6.999827 7.200009 5.114876 6.109561 5.695030 4.838567 3.276383 3.599313 0.000000 0.6470205 0.5515588 0.4301194 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= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6349 LenP2D= 21215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.77D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1138.51953990914 -1138.12918064889 0.390359260252 -1138.92444205479 -0.795261405907 -1138.96916284502 -0.044720790225 -1139.13469488366 -0.165532038642 -1139.15901158231 -0.024316698653 -1139.16241965760 -0.003408075283 -1139.16267657896 -0.000256921358 -1139.16269077437 -0.000014195415 -1139.16269429697 -0.000003522594 -1139.16265610813 0.000038188836 -1139.16265638328 -0.000000275151 -1139.16265623245 0.000000150835 -1139.16265643810 -0.000000205656 -1139.16265644300 -0.000000004902 -1139.16265644348 -0.000000000481 -1139.16265644360 -0.000000000114 -1139.16265644356 0.000000000034 -1139.16265644357 -0.000000000010 -1139.16265644 19 1.137128965972e+03 -5.259977782280e+03 1.693841986969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17385140e+00 -8.26336244e-01 4.42362028e-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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.087248678 0.017596959 0.048040980 -0.104905597 -0.115385544 0.104583155 -0.060511510 0.055903598 -0.167509869 0.029532987 0.030930861 -0.029516444 0.009442791 -0.008892440 -0.026139094 0.012325927 0.006336536 0.037067734 0.017203852 -0.017137648 0.011108280 0.046972905 -0.027493173 -0.005873169 0.028107780 0.036262062 0.028707419 0.001021056 0.009455006 -0.003117076 -0.014252766 0.016368168 0.005392950 -0.034758190 0.010642568 0.007318023 -0.006252451 0.003389720 -0.005332112 -0.007151391 0.004174438 0.004552677 -0.006416303 -0.007780453 -0.009535650 -0.007929801 -0.008947576 0.002622318 0.002775903 -0.004413936 -0.007562864 -0.003905257 0.001726551 0.004894430 -0.003301770 -0.000793358 -0.005322607 0.005774537 -0.000855936 0.001966680 -0.003139687 -0.005031199 0.001666204 -0.001907584 0.003361536 -0.004508031 -0.005009029 -0.002302478 -0.001527211 0.005617732 0.000546974 -0.002538406 0.002141779 0.002215280 0.006077215 0.011275411 0.000123486 0.004484469 0.167509869 0.034920790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1139.25742878021 -1139.25753509530 -0.000106315095 -1139.25752959981 0.000005495496 -1139.25753601823 -0.000006418420 -1139.25757680508 -0.000040786856 -1139.25757345770 0.000003347381 -1139.25757734560 -0.000003887893 -1139.25757721646 0.000000129140 -1139.25757738707 -0.000000170616 -1139.25757740830 -0.000000021222 -1139.25757740865 -0.000000000356 -1139.25757740878 -0.000000000129 -1139.25757740881 -0.000000000030 -1139.25757740878 0.000000000026 -1139.25757741 14 1.134945084695e+03 -5.163052439666e+03 1.647399019096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 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 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 -88.269239 -18.849565 -18.806177 -18.791500 -18.769959 -18.769882 -14.079694 -10.077419 -10.046188 -10.008413 -10.004010 -9.994421 -9.950465 -9.919831 -9.919372 -7.862981 -5.883592 -5.881040 -5.878762 -1.056845 -1.004009 -0.978370 -0.963758 -0.935755 -0.876681 -0.805898 -0.742839 -0.680840 -0.675423 -0.658919 -0.608067 -0.596809 -0.546819 -0.518141 -0.507779 -0.488880 -0.459599 -0.452335 -0.446876 -0.440120 -0.439109 -0.408219 -0.406049 -0.396618 -0.390134 -0.382449 -0.376516 -0.372917 -0.371024 -0.365122 -0.357876 -0.349983 -0.342448 -0.313613 -0.285350 -0.270882 -0.255986 -0.247370 -0.244840 -0.240581 -0.226994 -0.106853 -0.090882 -0.068518 -0.060337 -0.032344 -0.008772 0.004600 0.042118 0.054691 0.076422 0.081844 0.086671 0.091398 0.096112 0.108006 0.119818 0.121937 0.131952 0.137608 0.149014 0.170827 0.173516 0.180523 0.187111 0.200451 0.201341 0.211430 0.226765 0.233667 0.247041 0.253567 0.259880 0.273079 0.284443 0.303173 0.310848 0.317084 0.328802 0.336580 0.352542 0.364899 0.374406 0.403660 0.406526 0.415611 0.423849 0.439717 0.443132 0.453398 0.468121 0.492586 0.515616 0.524620 0.533125 0.572465 0.585850 0.591085 0.620765 0.639724 0.652049 0.660018 0.670293 0.680373 0.706797 0.748067 0.760600 0.767268 0.785041 0.789010 0.799274 0.812720 0.825530 0.863561 0.867128 0.889877 0.909805 0.926119 0.937112 0.941418 0.967036 0.986978 1.000852 1.040919 1.068688 1.093072 1.112271 1.136209 1.143430 1.150805 1.177037 1.217768 1.244720 1.265342 1.351750 1.407375 1.491956 1.544415 1.607298 1.663273 1.683901 5.117894 5.129160 5.179228 7.344619 22.338414 22.387298 22.471913 22.502070 22.570320 22.603084 22.623040 22.635262 31.456769 41.422538 41.427387 41.433954 41.499562 41.505666 191.572652 121.097548 29.115735 29.116699 29.116726 29.119430 29.119229 22.044473 15.956313 15.957461 15.956904 15.956282 15.959724 15.955046 15.955414 15.955544 18.403234 17.464497 17.470787 17.475594 2.510032 2.468351 2.833998 2.506701 2.179282 2.858362 1.478356 1.599798 1.699571 2.019773 1.392161 1.766681 2.267492 1.668925 1.444111 1.694108 1.217831 1.759969 1.747797 2.049342 1.674307 1.460525 1.760430 1.753325 1.750462 1.979345 1.724146 1.647412 1.674771 1.580409 1.635218 1.628759 1.448774 1.303029 2.395047 2.090837 2.364663 2.334877 2.192731 2.295846 2.341030 2.077318 2.740291 2.405383 2.341692 2.604013 2.482961 2.379431 1.642988 1.866776 1.823635 1.521151 1.834125 1.361469 1.787546 1.281182 1.253531 1.784881 1.447361 1.262837 1.804925 1.440801 1.436749 1.258609 1.294146 1.387976 1.630603 1.793810 2.115899 1.720820 1.670461 1.482179 2.072292 1.829232 1.798940 1.866416 1.609406 1.687621 1.738660 1.671364 2.243668 1.876775 2.061715 2.199656 2.053663 2.184224 1.977692 2.131099 2.513343 2.045686 2.207796 2.508101 2.312567 2.108413 3.285339 2.266353 2.562928 2.633797 2.322691 2.562205 2.421117 2.558358 2.512765 2.466591 2.545670 2.647395 2.684009 2.755431 2.693114 2.679158 2.848308 2.760603 2.609923 2.758090 2.846987 2.842107 2.859711 2.896545 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74110 1.22727 0.97882 1.00509 1.14025 0.61624 1.79699 1.79787 1.79567 0.20974 0.21007 0.20871 0.69248 0.70027 0.69001 0.45936 0.52473 0.30687 1.13288 0.85889 0.98085 1.02324 1.22296 1.13576 0.89208 0.50139 0.45633 0.33285 1.13287 0.85892 0.97906 1.02146 0.98377 1.21686 1.05236 0.37424 0.51172 0.41137 1.13255 0.85911 0.98305 0.84274 1.21405 1.10287 1.05489 0.39279 0.36063 0.22172 1.13237 0.85935 0.95445 0.89201 1.03602 1.22080 1.18883 0.25399 0.46399 0.40743 1.13256 0.85911 0.98030 0.85295 1.25830 1.04634 1.06595 0.43395 0.35279 0.21589 1.15942 0.83074 0.84106 0.71842 1.03450 1.01432 0.97965 0.18643 0.24740 0.12599 1.17463 0.81381 0.73028 0.61015 0.75083 0.85253 0.85967 0.11989 0.03174 0.04655 1.17452 0.81394 0.74024 0.68715 0.78964 0.79640 0.94377 0.06136 0.06886 0.19410 1.17432 0.81400 0.73370 0.62887 0.85822 0.81001 0.94450 0.03522 0.03360 0.17714 1.17428 0.81416 0.73365 0.66903 0.92942 0.91384 0.83142 0.18924 0.17294 0.11578 1.17468 0.81404 0.79988 0.27064 0.82539 0.76807 0.84645 0.12440 0.14179 0.06719 1.17420 0.81429 0.72340 0.71483 0.93789 0.94227 0.84630 0.21782 0.23019 0.10309 1.17419 0.81430 0.72202 0.71775 0.92988 0.87150 0.93053 0.20074 0.13728 0.20271 1.17466 0.81384 0.81004 0.23126 0.81423 0.73448 0.87887 0.10516 0.15269 0.10347 0.50442 0.15449 0.50320 0.17939 0.50499 0.21917 0.49611 0.19441 0.50406 0.26396 0.50251 0.22758 0.50866 0.23014 0.50629 0.24183 0.50326 0.25657 0.50348 0.22740 0.46885 0.13827 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 S O O O O O N C C C C C C C C H H H H H H H H H H H 0.898455 -0.537226 -0.542635 -0.164393 -0.409238 -0.198139 -0.137932 0.009915 -0.269985 -0.209597 -0.543752 0.167464 -0.704286 -0.700894 0.181304 0.341082 0.317407 0.275841 0.309483 0.231985 0.269910 0.261200 0.251871 0.240167 0.269123 0.392873 0.00000 1.81960967e+00 -1.14424929e-01 -1.61483521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6250 -0.2908 -0.4105 4.6523 -97.1319 -93.2592 -109.0953 -14.3127 4.1943 11.3705 2.6969 6.5696 -9.2665 -14.3127 4.1943 11.3705 126.8170 38.3326 -65.7876 12.6051 28.8220 -1.3521 25.0690 6.2796 -5.5737 -21.0568 -1439.9832 -1295.6091 -974.9733 -57.8424 63.2781 17.1200 188.0397 -37.0453 193.0828 -467.9342 -410.6472 -423.6362 21.2290 1.9496 -22.6153 0 -1139.2575774 5.218E-9 5.788E-5 2.0050685,4.884325,-6.8893935,-10.6411283,3.1183517,8.4537246 C01 [X(C8H11N1O5S1)] 1.8196097 -0.1144249 -0.1614835 @ -0.000261818 0.000112885 -0.000061007 0.000010108 -0.000033141 0.000124138 0.000103536 0.000003655 0.000042064 -0.000004199 0.000000634 -0.000008961 -0.000026447 -0.000004388 0.000024996 -0.000017964 -0.000028188 -0.000024333 -0.000134220 -0.000025325 -0.000133629 0.000144168 -0.000098410 -0.000131448 -0.000038087 -0.000044925 0.000007064 0.000038951 0.000020057 0.000018676 0.000079818 0.000097677 0.000070697 0.000093062 -0.000079016 0.000012668 -0.000004963 0.000008953 0.000004483 0.000024045 0.000004225 0.000005729 0.000068791 0.000058182 0.000022931 0.000008521 0.000008749 0.000003599 0.000009843 0.000013047 0.000007373 -0.000050804 -0.000002483 -0.000000271 -0.000016137 -0.000010174 -0.000024397 0.000008755 -0.000014951 0.000025614 -0.000014498 -0.000006129 -0.000010298 -0.000001248 0.000028238 0.000011331 0.000000027 -0.000017151 0.000000930 -0.000002760 -0.000003983 -0.000008927 -0.000030172 0.000015349 0.000024774 0.000013692 -0.000003385 -0.000003795 222.15429999999986 AuxInfo=1/0/N:13,14,11,12,9,10,15,8,7,4,5,6,2,3,1/E:(1,2)(13,14)/CRV:4.3,7.3,10.1,12.1,13.1,14.1/rA:26SO1O1O1OO1NCCCCC3CCC3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1s7;s7s8;s9;s4s7s11;s8;s8;s5s6s10;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000005316 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H11NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.15429999999986 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,15,8,7,4,5,6,2,3,1/E:(1,2)(13,14)/CRV:4.3,7.3,10.1,12.1,13.1,14.1/rA:26SO1O1O1OO1NCCCCC3CCC3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1s7;s7s8;s9;s4s7s11;s8;s8;s5s6s10;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13014.inp" -scrdir="/scratch/" chk=000005316-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 000005316 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000313 0.000098 0.052298 0.015583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.496424e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.4507674333 180 416 180 61 61 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 26 26 26 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 0 222.15429999999986 AuxInfo=1/0/N:13,14,11,12,9,10,15,8,7,4,5,6,2,3,1/E:(1,2)(13,14)/CRV:4.3,7.3,10.1,12.1,13.1,14.1/rA:26SO1O1O1OO1NCCCCC3CCC3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1s7;s7s8;s9;s4s7s11;s8;s8;s5s6s10;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634967 0.000000 1.642312 2.847820 0.000000 4.437990 5.966135 4.485612 0.000000 4.834211 5.254130 6.151543 5.314564 0.000000 3.910198 4.051295 5.452346 5.105329 2.328027 0.000000 2.696601 3.919601 3.598546 2.444513 3.624420 2.840207 0.000000 2.115344 3.098625 3.063128 4.116396 3.246827 3.412836 2.479322 0.000000 2.023020 3.044140 2.993255 3.343157 4.585796 3.163822 1.455162 2.970091 0.000000 2.897631 3.920798 3.982443 3.305032 2.402692 2.478487 1.473687 1.576878 2.568365 0.000000 2.989612 4.251212 3.168603 2.620056 5.734349 4.520492 2.132750 3.956213 1.546608 3.522223 0.000000 3.403741 4.855380 3.687821 1.236871 4.858555 4.222824 1.443245 3.443678 2.111142 2.666189 1.564035 0.000000 2.896829 4.143646 3.013846 3.949096 4.300109 4.830630 3.242484 1.526730 3.852606 2.570924 4.344871 3.645432 0.000000 2.886838 3.081366 3.995582 5.605216 3.184642 3.585637 3.756918 1.523626 4.057494 2.642731 5.277110 4.899298 2.578595 0.000000 3.728266 4.206291 5.130971 4.519397 1.393956 1.246771 2.452644 2.599281 3.244007 1.530704 4.477094 3.819882 3.885006 2.903620 0.000000 2.533818 2.954893 3.749334 4.275096 4.669741 2.779166 2.211675 3.576638 1.096173 3.109064 2.362959 3.055086 4.703948 4.350093 3.277099 0.000000 3.801695 4.946060 4.615365 3.049080 2.483426 3.274178 2.098357 2.189125 3.439684 1.103974 4.066606 2.842120 2.602112 3.239442 2.155932 4.085054 0.000000 3.931991 4.992589 4.138618 3.137796 6.393341 4.956465 2.894475 4.968388 2.259030 4.358007 1.100285 2.268871 5.427232 6.236349 5.106459 2.688561 4.880655 0.000000 2.936006 4.256872 2.541744 3.063418 6.449232 5.359581 2.912377 4.167302 2.234851 4.115203 1.104574 2.236062 4.283068 5.485920 5.232390 3.086992 4.629423 1.816062 0.000000 3.910211 5.005007 4.097262 4.504845 4.180375 5.229764 3.962047 2.159645 4.782563 2.995850 5.307563 4.402291 1.107246 2.788829 4.132135 5.582164 2.704936 6.363028 5.318518 0.000000 2.897708 4.008840 2.596104 4.687994 5.222772 5.577064 4.010733 2.181298 4.295418 3.506203 4.725640 4.321237 1.103629 2.899523 4.751732 5.126742 3.683748 5.825588 4.423556 1.794680 0.000000 3.172436 4.664454 3.011176 3.021068 4.720664 5.108976 2.953825 2.200225 3.672169 2.693939 3.784033 2.927282 1.103362 3.536261 4.189944 4.667364 2.540316 4.834787 3.692246 1.792515 1.775506 0.000000 3.106828 3.145207 3.890505 6.237871 4.250046 4.618136 4.559438 2.169145 4.687650 3.580720 5.803632 5.553927 2.731377 1.102984 3.996921 5.029213 4.116741 6.810804 5.814996 2.933645 2.627807 3.791026 0.000000 3.911284 4.151498 4.971260 5.945127 2.692208 3.793997 4.250378 2.165752 4.829260 2.892545 6.016503 5.398788 2.970092 1.106126 2.924329 5.118290 3.189290 6.957067 6.312206 2.764317 3.468783 3.916398 1.791629 0.000000 2.917191 2.605325 4.306381 6.053969 3.217528 3.065778 3.894823 2.193415 3.942492 2.956285 5.348824 5.186313 3.518537 1.104644 2.760633 3.951056 3.774012 6.199134 5.651963 3.852968 3.801330 4.370869 1.777176 1.797281 0.000000 5.505087 5.692780 6.927876 6.164623 0.996205 2.428167 4.373805 4.088800 5.199065 3.281604 6.429428 5.657177 5.236066 3.798479 1.972400 5.092968 3.450881 6.999827 7.200010 5.114876 6.109560 5.695030 4.838567 3.276383 3.599313 0.000000 C8H11NO5S 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 0 222.15429999999986 AuxInfo=1/0/N:13,14,11,12,9,10,15,8,7,4,5,6,2,3,1/E:(1,2)(13,14)/CRV:4.3,7.3,10.1,12.1,13.1,14.1/rA:26SO1O1O1OO1NCCCCC3CCC3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1s7;s7s8;s9;s4s7s11;s8;s8;s5s6s10;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6470205 0.5515588 0.4301194 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= 6786 NPrTT= 34277 LenC2= 6349 LenP2D= 21215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.77D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1138.57595448223 -1137.58934211300 0.986612369233 -1138.59252418361 -1.003182070604 -1139.00199621103 -0.409472027423 -1139.20736950956 -0.205373298534 -1139.23975940615 -0.032389896586 -1139.25088225439 -0.011122848237 -1139.25655683415 -0.005674579767 -1139.25744009716 -0.000883263001 -1139.25749526837 -0.000055171210 -1139.25749831637 -0.000003048008 -1139.25750044772 -0.000002131342 -1139.25750023298 0.000000214737 -1139.25749984377 0.000000389209 -1139.25750036756 -0.000000523788 -1139.25750052853 -0.000000160975 -1139.25750058582 -0.000000057293 -1139.25750058824 -0.000000002420 -1139.25750058858 -0.000000000338 -1139.25750058868 -0.000000000097 -1139.25750058869 -0.000000000006 -1139.25750059 21 1.134945548555e+03 -5.163053574730e+03 1.647399758153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 2818572288 MDV= 2685763476 LenX= 2685763476 LenY= 2685730635 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662798. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.96D-15 1.23D-09 XBig12= 2.88D+02 6.68D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.96D-15 1.23D-09 XBig12= 2.17D+02 3.81D+00. 78 vectors produced by pass 2 Test12= 8.96D-15 1.23D-09 XBig12= 1.03D+00 1.51D-01. 78 vectors produced by pass 3 Test12= 8.96D-15 1.23D-09 XBig12= 9.70D-04 3.84D-03. 62 vectors produced by pass 4 Test12= 8.96D-15 1.23D-09 XBig12= 2.03D-07 4.13D-05. 11 vectors produced by pass 5 Test12= 8.96D-15 1.23D-09 XBig12= 1.88D-11 6.30D-07. 3 vectors produced by pass 6 Test12= 8.96D-15 1.23D-09 XBig12= 3.97D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.660 7.837 130.248 -5.149 6.781 123.008 291.605 6.093 278.973 6.530 55.106 292.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1053.300S 2017-04-14T05:24:19.000+02:00 -88.26923 -18.84956 -18.80617 -18.79150 -18.76995 -18.76984 -14.07967 -10.07741 -10.04618 -10.00840 -10.00401 -9.99441 -9.95046 -9.91984 -9.91938 -7.86297 -5.88358 -5.88103 -5.87875 -1.05684 -1.00400 -0.97837 -0.96375 -0.93575 -0.87667 -0.80589 -0.74284 -0.68084 -0.67542 -0.65892 -0.60806 -0.59680 -0.54681 -0.51813 -0.50777 -0.48887 -0.45960 -0.45233 -0.44687 -0.44012 -0.43911 -0.40821 -0.40605 -0.39662 -0.39013 -0.38244 -0.37651 -0.37292 -0.37102 -0.36512 -0.35787 -0.34998 -0.34245 -0.31361 -0.28534 -0.27088 -0.25598 -0.24736 -0.24483 -0.24055 -0.22698 -0.10684 -0.09088 -0.06851 -0.06033 -0.03235 -0.00875 0.00461 0.04212 0.05471 0.07642 0.08186 0.08667 0.09141 0.09611 0.10802 0.11983 0.12195 0.13196 0.13762 0.14902 0.17084 0.17352 0.18052 0.18713 0.20046 0.20136 0.21143 0.22679 0.23369 0.24704 0.25357 0.25991 0.27311 0.28451 0.30318 0.31087 0.31716 0.32882 0.33663 0.35253 0.36493 0.37441 0.40371 0.40655 0.41561 0.42386 0.43970 0.44313 0.45336 0.46818 0.49255 0.51561 0.52463 0.53314 0.57248 0.58588 0.59112 0.62077 0.63972 0.65205 0.66003 0.67031 0.68039 0.70684 0.74807 0.76060 0.76730 0.78506 0.78903 0.79927 0.81274 0.82557 0.86356 0.86711 0.88990 0.90981 0.92612 0.93712 0.94140 0.96705 0.98696 1.00086 1.04094 1.06871 1.09307 1.11228 1.13622 1.14344 1.15081 1.17706 1.21775 1.24474 1.26534 1.35176 1.40739 1.49197 1.54444 1.60731 1.66329 1.68394 5.11789 5.12917 5.17924 7.34462 22.33842 22.38731 22.47191 22.50208 22.57033 22.60309 22.62304 22.63527 31.45679 41.42255 41.42742 41.43397 41.49957 41.50567 191.57266 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 S O O O O O N C C C C C C C C H H H H H H H H H H H 0.898347 -0.537261 -0.542627 -0.164435 -0.409286 -0.198155 -0.137905 0.009879 -0.269841 -0.209398 -0.543713 0.167540 -0.704294 -0.700904 0.181372 0.341041 0.317238 0.275828 0.309436 0.231995 0.269916 0.261185 0.251881 0.240159 0.269135 0.392867 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 O O O O O N C C C C C C C C 0.898347 -0.537261 -0.542627 -0.164435 -0.016419 -0.198155 -0.137905 0.009879 0.071200 0.107840 0.041551 0.167540 0.058801 0.060271 0.181372 0.00000 -1.60763327e+00 8.10438012e-01 3.30168184e-01 1.41659633e+02 7.83702635e+00 1.30247542e+02 -5.14923219e+00 6.78063282e+00 1.23007945e+02 -17.5220 -13.7998 -6.6368 -0.0015 0.0008 0.0022 35.8533 55.7986 74.7739 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5699 55.7503 74.7261 105.3120 134.2221 150.0223 161.4521 170.5870 187.7788 204.1837 217.1495 224.5236 261.7985 271.6003 313.5988 351.9963 378.6290 383.2750 421.8181 431.3867 449.3578 494.2216 521.1065 582.9358 586.5689 615.3284 676.8161 729.5596 804.5888 816.9220 849.0195 895.0938 909.2073 930.6024 947.0834 951.7633 972.2427 990.5112 1002.1652 1024.5433 1062.2425 1075.7711 1098.9187 1152.4069 1183.0515 1189.8602 1210.4341 1213.6844 1255.7717 1267.9224 1285.3860 1353.5694 1392.7032 1405.5000 1415.1300 1445.9908 1455.6074 1463.1174 1474.3566 1665.1093 1747.8804 2981.9527 2986.4936 3029.3210 3055.6250 3076.7181 3080.4802 3096.3533 3100.2928 3119.7286 3140.8229 3510.8792 5.6686 11.9114 9.9375 6.0877 6.0827 1.5220 2.4771 3.5602 2.2069 1.6615 3.2791 8.1896 4.1893 4.2336 3.2464 7.0707 3.8192 4.3346 6.2472 5.9864 3.3095 4.4277 3.5445 3.8181 2.0242 2.7037 2.7675 7.0500 17.0340 4.7974 4.4815 3.7340 3.6891 2.9647 1.6707 1.7546 2.6540 2.5245 1.7695 2.4981 1.9956 1.3777 1.8520 1.3336 1.8056 2.0641 2.0321 1.6301 1.9732 3.8747 1.7754 2.0037 1.1836 1.1745 1.1145 1.0463 1.0528 1.0508 1.0530 9.2076 12.7052 1.0378 1.0368 1.0620 1.0849 1.0974 1.0987 1.0998 1.0991 1.1033 1.0945 1.0642 0.0042 0.0218 0.0327 0.0398 0.0646 0.0202 0.0380 0.0610 0.0458 0.0408 0.0911 0.2432 0.1692 0.1840 0.1881 0.5162 0.3226 0.3752 0.6549 0.6564 0.3937 0.6372 0.5671 0.7644 0.4103 0.6031 0.7469 2.2109 6.4970 1.8863 1.9033 1.7626 1.7968 1.5127 0.8829 0.9365 1.4781 1.4593 1.0471 1.5449 1.3267 0.9394 1.3177 1.0434 1.4889 1.7217 1.7542 1.4148 1.8334 3.6701 1.7283 2.1630 1.3526 1.3670 1.3149 1.2889 1.3143 1.3253 1.3486 15.0412 22.8694 5.4368 5.4485 5.7421 5.9683 6.1204 6.1431 6.2127 6.2241 6.3268 6.3612 7.7289 1.5699 1.2670 5.3631 5.8053 0.9641 0.2097 2.8755 11.9575 10.7538 5.0337 4.9194 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