Gaussian 09 GINC-KIMIK2081 CBGUSER 000005127 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 224.1948999999999 0 1 AuxInfo=1/0/N:11,16,14,15,12,13,8,7,9,6,10,4,5,2,3,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.2,13.2,15.1/rA:32SOO1N2N2CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1s6;s6;s8;s2s3s6;s1;s9;s9;s12;s13;s14s15;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s4;s5;s14;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13113.inp" -scrdir="/scratch/" chk=000005127.chk nprocshared=4 mem=3GB #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 000005127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 4 5 7 11 10 31 10 27 28 7 8 10 17 18 19 9 20 21 12 13 22 23 24 14 25 15 26 16 29 16 30 32 1.5321 1.532 1.7651 1.7616 1.3585 0.9809 1.2243 1.024 1.0239 1.5321 1.5429 1.5229 1.0972 1.0957 1.0955 1.511 1.0989 1.0986 1.3851 1.3852 1.0928 1.0918 1.0908 1.395 1.0861 1.3948 1.0862 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 7 10 1 1 7 7 7 8 8 10 1 1 1 6 6 18 6 6 6 9 9 20 8 8 12 2 2 3 1 1 1 22 22 23 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 7 11 7 11 11 31 27 28 8 10 17 10 17 17 6 18 19 18 19 19 9 20 21 20 21 21 12 13 13 3 6 6 22 23 24 23 24 24 14 25 25 15 26 26 16 29 29 16 30 30 15 32 32 107.5078 110.6992 110.9897 110.819 110.8798 105.9885 111.8624 114.2549 114.2703 114.6379 109.9335 107.6003 111.1655 106.0365 107.0572 112.9066 107.4785 106.7668 111.1253 110.2526 108.0895 115.9406 108.9328 109.8789 107.7746 108.9773 104.7293 119.3011 119.2944 121.4045 122.8011 112.2818 124.9161 108.6354 109.0034 109.8917 109.6999 109.1473 110.4361 119.3 121.2858 119.4142 119.2955 121.236 119.4683 119.9972 120.0031 119.9997 120.0009 120.0061 119.993 120.0019 119.9973 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 11 4 7 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 7 7 7 31 31 8 8 8 10 10 10 17 17 17 7 7 7 10 10 10 17 17 17 7 7 8 8 17 17 6 6 20 20 21 21 8 8 13 13 8 8 12 12 9 9 25 25 9 9 26 26 12 12 29 29 13 13 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 27 27 27 28 28 28 6 18 19 6 18 19 6 18 19 22 23 24 22 23 24 22 23 24 3 6 1 18 19 1 18 19 1 18 19 9 20 21 9 20 21 9 20 21 2 3 2 3 2 3 12 13 12 13 12 13 14 25 14 25 15 26 15 26 16 29 16 29 16 30 16 30 15 32 15 32 14 32 14 32 62.9178 -58.2529 -175.6623 -62.6632 58.4324 175.8481 -175.4092 61.685 -54.0912 65.3989 -57.5068 -173.283 -54.9721 -177.8779 66.3459 -47.2009 72.2968 -166.5498 72.2194 -168.2829 -47.1294 -167.4491 -47.9514 73.2021 -0.0905 -179.7364 171.7557 -67.3927 52.4335 -62.1675 58.6841 178.5103 54.0886 174.9403 -65.2336 -158.5506 -36.8317 77.3638 76.0141 -162.267 -48.0715 -39.9986 81.7203 -164.0842 114.6634 -64.9735 -117.3162 63.0468 -1.9337 178.4293 -90.0201 89.9946 147.6467 -32.3386 34.5314 -145.454 -179.9839 -0.0431 0.0012 179.9419 179.9819 -0.1916 -0.0031 179.8233 -0.0072 179.9986 -179.9491 0.0567 0.0112 179.9488 -179.8184 0.1192 0.0154 -179.9847 -179.9905 0.0095 -0.0173 179.9827 -179.9549 0.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7954 LenP2D= 25871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.00D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00219 0.00281 0.00400 0.00598 0.01294 0.01609 0.01906 0.02156 0.02157 0.02158 0.02158 0.02178 0.02185 0.02221 0.02255 0.02300 0.02409 0.03421 0.04087 0.04299 0.04498 0.04650 0.04996 0.05502 0.05687 0.06256 0.06597 0.06858 0.08518 0.08995 0.09179 0.09301 0.12651 0.12789 0.14743 0.15564 0.15826 0.15994 0.15999 0.16000 0.16002 0.16005 0.16027 0.16123 0.16177 0.16460 0.16999 0.17336 0.18553 0.21224 0.22001 0.22009 0.22268 0.23532 0.25026 0.25146 0.26190 0.26827 0.28341 0.29708 0.30463 0.31649 0.33645 0.33830 0.33880 0.34071 0.34176 0.34427 0.34610 0.34686 0.35027 0.35260 0.35270 0.35275 0.35295 0.35360 0.41047 0.42361 0.42703 0.43150 0.43725 0.46456 0.46791 0.47898 0.50054 0.51364 0.54078 0.66642 0.93257 RFO step: Lambda=-8.91425490D-08. 1 2 3 0.00203022 0.00000234 0.00000000 0.00000193 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.27951 3.28061 3.85328 3.51121 2.63402 1.88100 2.36082 1.98800 1.98793 2.89736 2.96880 2.89287 2.08623 2.08600 2.08195 2.87708 2.09096 2.08883 2.68136 2.68151 2.07387 2.07465 2.07418 2.67078 2.07218 2.66939 2.07468 2.67189 2.07086 2.67300 2.07098 2.07065 2.28793 1.87249 1.75596 1.93207 1.75224 1.78106 1.91103 1.85754 1.85480 1.91127 1.92811 1.92180 1.91514 1.89750 1.88965 2.01101 1.77036 1.76021 1.97219 1.98415 1.94514 1.96506 1.87842 1.88049 1.92342 1.93232 1.88119 2.10994 2.10193 2.07113 2.15352 1.93975 2.18972 1.82910 1.87072 1.86518 1.94373 1.95744 1.98653 2.10530 2.08361 2.09427 2.10912 2.08573 2.08827 2.09854 2.09017 2.09447 2.09505 2.09349 2.09462 2.08722 2.09828 2.09768 0.93187 -1.50613 2.92175 -1.03377 1.38651 -3.02520 -2.71935 1.42748 -0.57526 0.97056 -1.16579 3.11466 -0.88182 -3.01818 1.26227 -1.10310 0.96398 3.09988 1.26315 -2.95296 -0.81706 -3.03050 -0.96342 1.17248 0.18324 -2.97824 -3.06182 -1.03768 1.20178 -0.95055 1.07360 -2.97013 1.13584 -3.12320 -0.88375 -2.99683 -0.87371 1.15062 1.16723 -2.99283 -0.96850 -0.89643 1.22670 -3.03216 1.94071 -1.22126 -2.23350 0.88771 -0.16498 2.95623 -1.64157 1.47844 2.54425 -0.61892 0.46468 -2.69849 3.11910 -0.02218 -0.00129 3.14062 -3.11851 0.03464 0.00198 -3.12806 -0.00089 3.13763 3.14038 -0.00428 -0.00048 -3.13583 3.12954 -0.00582 0.00241 3.13888 -3.13611 0.00036 -0.00173 -3.13820 3.13362 -0.00285 -0.00008 -0.00010 0.00004 0.00009 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00002 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 -0.00002 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00041 0.00031 0.00019 0.00009 0.00002 0.00008 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00001 0.00000 0.00001 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 0.00008 -0.00048 0.00025 -0.00008 0.00006 0.00048 -0.00003 -0.00002 0.00008 0.00014 0.00002 -0.00022 -0.00004 0.00005 0.00005 0.00022 -0.00056 -0.00002 0.00029 0.00005 -0.00008 -0.00010 0.00004 -0.00003 0.00005 0.00000 0.00005 0.00006 -0.00005 -0.00001 -0.00005 0.00011 -0.00006 0.00003 -0.00023 0.00004 0.00010 -0.00007 0.00012 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00321 -0.00236 -0.00283 -0.00231 -0.00330 -0.00277 -0.00055 -0.00064 -0.00038 0.00001 -0.00008 0.00018 -0.00024 -0.00034 -0.00008 -0.00298 -0.00296 -0.00293 -0.00275 -0.00274 -0.00271 -0.00268 -0.00266 -0.00263 0.00023 0.00027 0.00022 -0.00015 0.00005 0.00026 -0.00010 0.00010 0.00020 -0.00016 0.00003 -0.00003 -0.00001 0.00005 -0.00011 -0.00009 -0.00003 -0.00018 -0.00016 -0.00010 -0.00001 0.00002 0.00014 0.00018 0.00021 0.00025 -0.00253 -0.00260 -0.00254 -0.00262 -0.00264 -0.00271 -0.00009 0.00013 -0.00002 0.00020 0.00012 0.00024 0.00004 0.00016 -0.00003 0.00003 -0.00025 -0.00019 -0.00003 -0.00003 -0.00015 -0.00015 0.00004 0.00010 -0.00002 0.00004 -0.00001 -0.00007 -0.00001 -0.00007 -0.00003 -0.00006 0.00016 0.00014 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00006 0.00000 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00005 0.00006 -0.00008 -0.00007 -0.00004 0.00015 0.00014 0.00000 -0.00001 0.00012 -0.00013 -0.00001 0.00002 -0.00011 0.00008 -0.00003 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00003 0.00007 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00004 0.00002 -0.00008 0.00000 -0.00004 -0.00001 0.00011 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00035 -0.00057 -0.00047 -0.00121 -0.00100 -0.00110 0.00034 0.00035 0.00030 0.00015 0.00016 0.00011 0.00025 0.00026 0.00021 0.00049 0.00044 0.00042 0.00052 0.00047 0.00045 0.00054 0.00049 0.00047 -0.00035 -0.00038 0.00024 0.00027 0.00034 0.00008 0.00011 0.00018 0.00018 0.00020 0.00028 -0.00036 -0.00027 -0.00028 -0.00027 -0.00018 -0.00019 -0.00021 -0.00013 -0.00014 0.00032 0.00030 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-0.00001 -0.00356 -0.00293 -0.00330 -0.00351 -0.00430 -0.00387 -0.00021 -0.00030 -0.00009 0.00016 0.00008 0.00029 0.00001 -0.00007 0.00014 -0.00248 -0.00252 -0.00251 -0.00223 -0.00227 -0.00225 -0.00214 -0.00217 -0.00216 -0.00012 -0.00011 0.00046 0.00012 0.00039 0.00034 0.00000 0.00028 0.00038 0.00004 0.00031 -0.00039 -0.00028 -0.00023 -0.00038 -0.00027 -0.00022 -0.00040 -0.00029 -0.00023 0.00031 0.00032 0.00038 0.00039 0.00038 0.00039 -0.00279 -0.00286 -0.00285 -0.00292 -0.00298 -0.00304 -0.00007 0.00010 -0.00001 0.00016 0.00008 0.00016 0.00002 0.00010 -0.00002 0.00003 -0.00019 -0.00014 0.00001 -0.00002 -0.00007 -0.00010 0.00004 0.00006 0.00000 0.00002 -0.00003 -0.00006 0.00000 -0.00003 3.27921 3.28015 3.85375 3.51155 2.63409 1.88101 2.36088 1.98798 1.98795 2.89727 2.96880 2.89279 2.08625 2.08600 2.08194 2.87707 2.09096 2.08881 2.68131 2.68155 2.07387 2.07464 2.07418 2.67083 2.07218 2.66936 2.07469 2.67187 2.07086 2.67304 2.07098 2.07065 2.28809 1.87200 1.75616 1.93205 1.75221 1.78147 1.91095 1.85767 1.85502 1.91141 1.92812 1.92170 1.91497 1.89755 1.88973 2.01112 1.76988 1.76016 1.97248 1.98424 1.94510 1.96494 1.87846 1.88043 1.92355 1.93229 1.88124 2.10997 2.10189 2.07112 2.15350 1.93982 2.18967 1.82905 1.87048 1.86518 1.94381 1.95748 1.98666 2.10532 2.08363 2.09424 2.10912 2.08574 2.08827 2.09853 2.09016 2.09449 2.09506 2.09350 2.09461 2.08722 2.09829 2.09767 0.92831 -1.50906 2.91845 -1.03729 1.38221 -3.02907 -2.71956 1.42719 -0.57534 0.97073 -1.16571 3.11494 -0.88181 -3.01825 1.26241 -1.10558 0.96146 3.09737 1.26092 -2.95522 -0.81931 -3.03264 -0.96559 1.17032 0.18312 -2.97834 -3.06136 -1.03756 1.20217 -0.95020 1.07360 -2.96986 1.13621 -3.12317 -0.88344 -2.99722 -0.87399 1.15040 1.16685 -2.99310 -0.96871 -0.89682 1.22641 -3.03239 1.94102 -1.22094 -2.23312 0.88810 -0.16460 2.95663 -1.64437 1.47558 2.54140 -0.62184 0.46170 -2.70153 3.11902 -0.02208 -0.00130 3.14077 -3.11843 0.03480 0.00199 -3.12796 -0.00091 3.13766 3.14019 -0.00442 -0.00047 -3.13586 3.12947 -0.00592 0.00245 3.13894 -3.13611 0.00038 -0.00176 -3.13826 3.13362 -0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000016 0.007603 0.002030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.934853e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 4 5 7 11 10 31 10 27 28 7 8 10 17 18 19 9 20 21 12 13 22 23 24 14 25 15 26 16 29 16 30 32 1.7354 1.736 2.0391 1.8581 1.3939 0.9954 1.2493 1.052 1.052 1.5332 1.571 1.5308 1.104 1.1039 1.1017 1.5225 1.1065 1.1054 1.4189 1.419 1.0974 1.0979 1.0976 1.4133 1.0965 1.4126 1.0979 1.4139 1.0959 1.4145 1.0959 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 10 1 1 7 7 7 8 8 10 1 1 1 6 6 18 6 6 6 9 9 20 8 8 12 2 2 3 1 1 1 22 22 23 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 7 11 7 11 11 31 27 28 8 10 17 10 17 17 6 18 19 18 19 19 9 20 21 20 21 21 12 13 13 3 6 6 22 23 24 23 24 24 14 25 25 15 26 26 16 29 29 16 30 30 15 32 32 131.0889 107.2858 100.6093 110.6993 100.3958 102.0475 109.4938 106.4289 106.2721 109.5079 110.4727 110.111 109.7294 108.7189 108.2691 115.2222 101.4342 100.8526 112.998 113.6835 111.4484 112.5894 107.6256 107.7443 110.2041 110.7139 107.784 120.8904 120.4315 118.6669 123.3878 111.1396 125.4618 104.7996 107.1842 106.8671 111.3672 112.1532 113.82 120.625 119.3823 119.9927 120.8439 119.5037 119.6491 120.2376 119.7577 120.0045 120.0376 119.9484 120.013 119.5889 120.2225 120.188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 11 4 7 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 7 7 7 31 31 8 8 8 10 10 10 17 17 17 7 7 7 10 10 10 17 17 17 7 7 8 8 17 17 6 6 20 20 21 21 8 8 13 13 8 8 12 12 9 9 25 25 9 9 26 26 12 12 29 29 13 13 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 27 27 27 28 28 28 6 18 19 6 18 19 6 18 19 22 23 24 22 23 24 22 23 24 3 6 1 18 19 1 18 19 1 18 19 9 20 21 9 20 21 9 20 21 2 3 2 3 2 3 12 13 12 13 12 13 14 25 14 25 15 26 15 26 16 29 16 29 16 30 16 30 15 32 15 32 14 32 14 53.3924 -86.2948 167.4039 -59.2309 79.4412 -173.3311 -155.8073 81.7886 -32.9598 55.6093 -66.7948 178.4567 -50.5248 -172.9289 72.3226 -63.2031 55.2319 177.6099 72.3732 -169.1919 -46.8138 -173.6348 -55.1999 67.1782 10.4988 -170.6404 -175.4296 -59.4546 68.8567 -54.4624 61.5126 -170.1761 65.0786 -178.9464 -50.6351 -171.706 -50.06 65.9258 66.8775 -171.4765 -55.4907 -51.3615 70.2845 -173.7298 111.1947 -69.9731 -127.97 50.8622 -9.4524 169.3798 -94.0553 84.7084 145.7747 -35.4615 26.624 -154.6123 178.7111 -1.2708 -0.074 179.9441 -178.6776 1.9847 0.1133 -179.2244 -0.0512 179.7732 179.9306 -0.245 -0.0274 -179.67 179.3094 -0.3332 0.1382 179.8444 -179.6858 0.0205 -0.0992 -179.8055 179.5432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:11,16,14,15,12,13,8,7,9,6,10,4,5,2,3,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.2,13.2,15.1/rA:32SOO1N2N2CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1s6;s6;s8;s2s3s6;s1;s9;s9;s12;s13;s14s15;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s4;s5;s14;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.556917 0.000000 3.786224 2.268549 0.000000 1.532086 5.065029 4.994664 0.000000 1.531980 3.131016 3.274966 2.471122 0.000000 2.750981 2.394511 2.439803 4.062633 3.286917 0.000000 1.765074 3.423595 3.065870 2.715598 2.717458 1.532082 0.000000 4.161266 3.470552 3.082404 5.292655 4.762169 1.542869 2.588159 0.000000 5.288520 3.740944 3.900518 6.549836 5.803430 2.589018 3.922716 1.510969 0.000000 3.165121 1.358479 1.224290 4.572463 2.937054 1.522938 2.501513 2.529142 3.242419 0.000000 1.761558 3.660524 4.769149 2.717322 2.715457 3.196734 2.816280 4.559784 5.295284 3.787295 0.000000 6.116038 3.807885 3.866827 7.465097 6.325116 3.403820 4.843531 2.499970 1.385065 3.460541 6.205486 0.000000 5.828844 4.596418 5.146748 7.022649 6.565924 3.403639 4.582332 2.500037 1.385243 4.316513 5.473801 2.415955 0.000000 7.292962 4.716703 5.115919 8.684449 7.490757 4.639232 6.117810 3.781854 2.399052 4.660719 7.151739 1.394973 2.789768 0.000000 7.053745 5.373422 6.140695 8.307088 7.695081 4.638986 5.913047 3.781768 2.399034 5.327125 6.526921 2.789694 1.394838 2.415955 0.000000 7.704543 5.425165 6.127728 9.058558 8.106336 5.146689 6.571026 4.281096 2.770127 5.470128 7.293262 2.415957 2.415997 1.394774 1.394904 0.000000 2.872187 2.369329 3.270015 4.251520 3.545043 1.097181 2.137205 2.125917 2.654729 2.122123 2.659003 3.572590 3.080022 4.587323 4.214953 4.852168 0.000000 2.340467 3.901181 2.851351 2.944876 2.915023 2.181254 1.095699 2.918074 4.382872 2.749024 3.761685 5.149869 5.232522 6.506916 6.572399 7.118724 3.061000 0.000000 2.330511 4.314477 4.071669 2.875613 3.609430 2.170123 1.095518 2.791235 4.081564 3.457671 3.021352 5.213267 4.470149 6.427353 5.840671 6.691588 2.506163 1.773737 0.000000 4.335416 4.395313 3.992952 5.235206 5.221784 2.165219 2.672931 1.098880 2.122334 3.450872 4.701191 3.325862 2.605760 4.477657 3.972016 4.733579 2.593782 3.021576 2.433125 0.000000 4.617490 3.838816 2.770932 5.658132 5.012263 2.177177 2.984279 1.098608 2.137659 2.684431 5.329973 2.636897 3.329954 4.000271 4.487360 4.753234 3.033311 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1.571022 2.535267 0.000000 5.601684 3.766987 3.588947 6.866005 6.003135 2.573641 3.899032 1.522487 0.000000 3.318647 1.393864 1.249292 4.957392 3.077870 1.530841 2.517157 2.536795 3.099102 0.000000 1.858055 3.478027 4.785365 2.766129 2.762294 3.392488 3.031786 4.882664 5.708454 3.778284 0.000000 6.395467 3.982259 3.482270 7.809000 6.445303 3.461810 4.823527 2.559189 1.418914 3.375406 6.606302 0.000000 6.253466 4.459298 4.837614 7.403679 6.841567 3.371321 4.651306 2.553433 1.418992 4.117430 5.986523 2.441026 0.000000 7.605473 4.811178 4.665905 9.059854 7.584834 4.685337 6.125712 3.859109 2.460473 4.518778 7.596521 1.413318 2.819744 0.000000 7.486162 5.213690 5.750347 8.712213 7.924586 4.619284 5.991057 3.856306 2.462578 5.098097 7.063258 2.824086 1.412583 2.444374 0.000000 8.092041 5.370455 5.681892 9.467081 8.259422 5.165057 6.625802 4.370442 2.848159 5.268714 7.803004 2.451371 2.448784 1.413904 1.414493 0.000000 3.256351 2.400602 3.316662 4.546284 3.954631 1.103985 2.175668 2.190916 2.744917 2.149846 2.982932 3.781350 3.079855 4.786299 4.253633 4.984943 0.000000 2.503745 3.964784 2.992986 3.331217 3.266322 2.211732 1.103866 2.809206 4.269800 2.819357 3.921048 5.004233 5.238373 6.386852 6.572356 7.066675 3.115829 0.000000 2.493498 4.282653 4.200637 2.921881 3.937176 2.218461 1.101722 2.895671 4.248333 3.497469 3.196605 5.378741 4.745198 6.634982 6.132119 6.959027 2.512676 1.822557 0.000000 4.646151 4.450543 4.012556 5.472510 5.570177 2.178332 2.662869 1.106486 2.169307 3.473357 5.062150 3.403678 2.718017 4.585766 4.102963 4.869057 2.563318 2.992734 2.581923 0.000000 4.679325 3.985371 2.703631 5.785006 5.093130 2.179087 2.794919 1.105359 2.174920 2.710151 5.484519 2.698238 3.432198 4.094610 4.612968 4.880221 3.083423 2.620133 3.314167 1.786967 0.000000 2.387151 4.228117 5.585536 2.905998 2.992452 4.447463 3.985238 5.959805 6.780133 4.665485 1.097444 7.626064 7.047137 8.587799 8.077098 8.794928 4.062113 4.763339 4.133126 6.143859 6.513515 0.000000 2.421365 4.106823 5.346360 2.868604 3.709780 3.492317 3.080759 4.796332 5.626303 4.269218 1.097858 6.703446 5.710736 7.676666 6.825655 7.734155 2.926088 4.077537 2.869932 4.747271 5.518612 1.813182 0.000000 2.416732 2.564068 4.261515 3.718003 2.786231 3.055687 3.197836 4.568286 5.158654 3.170559 1.097608 5.927221 5.435204 6.812109 6.387943 7.020522 2.530713 4.105766 3.584779 4.937466 5.215404 1.821420 1.839393 0.000000 6.271771 3.970505 2.880777 7.713787 6.131694 3.557927 4.761699 2.761077 2.177728 3.167000 6.747534 1.096549 3.435045 2.179293 3.920634 3.444107 4.139056 4.722679 5.465839 3.722082 2.479897 7.727833 6.971845 6.102266 0.000000 6.019934 4.798726 5.331532 6.973555 6.862028 3.407423 4.452508 2.754364 2.180207 4.471355 5.635789 3.437061 1.097872 3.917558 2.176021 3.441198 2.937696 5.158956 4.302112 2.527347 3.763234 6.689456 5.175371 5.235599 4.343515 0.000000 2.269619 5.837540 5.634304 1.052004 3.351034 4.831921 3.393898 5.896130 7.292699 5.295780 3.686650 8.147792 7.973587 9.461869 9.311840 9.988971 5.203151 3.332282 3.380647 5.834298 5.931455 3.799342 3.883104 4.546145 7.925392 7.609738 0.000000 2.268004 3.845352 3.439615 3.381823 1.051967 4.055047 3.394558 5.305749 6.388105 3.482668 3.691074 6.737979 7.369309 7.947676 8.490047 8.750535 4.627683 3.197258 4.256478 5.851305 5.156319 3.901831 4.549868 3.800278 6.273013 7.437196 3.237657 0.000000 8.330103 5.358016 5.039840 9.845420 8.121923 5.508037 6.925160 4.733954 3.449885 5.103088 8.396181 2.176186 3.915579 1.095851 3.438826 2.179370 5.693029 7.086966 7.525827 5.530852 4.791092 9.349095 8.570258 7.566797 2.505383 5.013382 10.190825 8.418066 0.000000 8.136687 5.991735 6.745082 9.271588 8.680817 5.408667 6.713024 4.730004 3.452642 5.996665 7.524355 3.919978 2.177630 3.438841 1.095913 2.180043 4.884514 7.382795 6.725191 4.809295 5.565945 8.502793 7.177874 6.879094 5.016526 2.502798 9.942798 9.313232 4.346562 0.000000 4.107609 0.995384 2.422564 5.838674 3.197410 3.279144 4.153995 4.370180 4.504023 1.964593 4.077278 4.455799 5.280586 5.191396 5.915562 5.877868 3.387218 4.533954 5.098428 5.310340 4.604195 4.653302 4.854794 3.170323 4.275280 5.716455 6.248419 3.792092 5.557150 6.723420 0.000000 9.107249 6.230575 6.639225 10.502883 9.216481 6.222820 7.698862 5.466173 3.943895 6.251229 8.724823 3.444820 3.442604 2.181615 2.181777 1.095739 5.987101 8.152451 8.027732 5.944496 5.956296 9.683863 8.660075 7.896839 4.349731 4.346542 11.047350 9.730000 2.513455 2.513647 6.661884 0.000000 1.0523799 0.2272093 0.2147967 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7880 LenP2D= 25389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1084.89751269233 -1085.02134933612 -0.123836643796 -1085.15536816412 -0.134018827997 -1084.67026714740 0.485101016724 -1085.47849809659 -0.808230949195 -1085.49680789416 -0.018309797572 -1085.50970564830 -0.012897754132 -1085.51140437818 -0.001698729887 -1085.51155132228 -0.000146944101 -1085.51160208496 -0.000050762681 -1085.51160593838 -0.000003853411 -1085.51160668918 -0.000000750806 -1085.51177930493 -0.000172615751 -1085.51177978589 -0.000000480959 -1085.51177964482 0.000000141072 -1085.51177986470 -0.000000219879 -1085.51177987178 -0.000000007084 -1085.51177987241 -0.000000000630 -1085.51177987252 -0.000000000103 -1085.51177987252 -0.000000000008 -1085.51177987251 0.000000000015 -1085.51177987 21 1.083047917172e+03 -5.072000011580e+03 1.641503357982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84828469e+00 7.02680948e-01 -3.16221298e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007478267 0.001699601 -0.007638873 -0.012969762 0.014197507 0.022274502 0.002628917 -0.033914365 -0.028719535 0.088840815 0.099756078 -0.050146959 -0.009998895 -0.121018333 0.076587735 -0.006415530 0.003893958 0.010531814 -0.062392664 0.008537557 -0.035992593 0.000118137 0.000320229 -0.017318039 0.033675681 -0.003260529 -0.013015006 0.003361600 0.022556024 0.004708196 -0.008620977 0.021529124 0.029194052 -0.009027369 -0.014960233 0.003878549 -0.006189577 0.014233434 0.005926672 -0.006057505 -0.011216292 0.002363923 -0.004832094 0.011920962 0.004218668 -0.011785665 0.000377970 0.006251893 -0.002059486 0.003267581 0.004711841 0.005744079 -0.004744898 -0.002264146 -0.002501998 0.005286397 -0.002912672 0.003977751 0.006126275 -0.001324640 0.003427055 -0.005865236 -0.002295874 0.005705417 -0.001100633 -0.001363401 -0.000810791 0.004265391 -0.002822904 -0.002192044 -0.005465469 0.000775264 0.004278709 -0.004889330 -0.003183238 0.004533092 0.005066669 -0.002705249 0.002732789 -0.002720752 -0.004342673 0.002110599 -0.003956173 -0.003951538 -0.003626254 -0.005524649 0.001204101 -0.003077716 0.005819194 0.001895447 0.004889571 -0.010489769 0.002492698 -0.005987618 0.000272708 0.002981984 0.121018333 0.023899221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.61097567077 -1085.61101892009 -0.000043249312 -1085.61101839585 0.000000524234 -1085.61101904009 -0.000000644235 -1085.61101916338 -0.000000123295 -1085.61101918890 -0.000000025519 -1085.61101919179 -0.000000002889 -1085.61101919188 -0.000000000090 -1085.61101919190 -0.000000000023 -1085.61101919191 -0.000000000004 -1085.61101919 10 1.081201991102e+03 -4.988803032531e+03 1.601575637644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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1.17470 0.81389 0.80937 0.25201 0.70381 0.91250 0.79656 0.16410 0.10612 0.05787 1.17428 0.81420 0.73565 0.78580 0.98073 0.89970 0.82278 0.22331 0.15677 0.13624 1.17440 0.81404 0.75323 0.56060 0.88607 0.92680 0.79819 0.09668 0.16733 0.22386 1.17439 0.81404 0.75108 0.55449 0.88661 0.92350 0.80125 0.12632 0.17370 0.20600 1.17442 0.81414 0.75581 0.52340 0.88287 0.93089 0.78876 0.07489 0.10117 0.18574 1.17442 0.81415 0.75592 0.52014 0.88129 0.92881 0.79271 0.06638 0.08712 0.20532 1.17442 0.81417 0.75537 0.53509 0.89770 0.90687 0.79725 0.16511 -0.02583 0.21803 0.51313 0.21734 0.50709 0.21230 0.50527 0.21888 0.51197 0.26902 0.50966 0.24434 0.50054 0.19797 0.50309 0.23389 0.49888 0.20397 0.51414 0.23138 0.51646 0.25538 0.49546 0.25709 0.49502 0.25322 0.51588 0.25635 0.51610 0.25864 0.46900 0.14416 0.51577 0.25461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.630766 -0.416113 -0.235822 -0.638504 -0.645598 -0.095133 -0.665953 -0.606923 0.498827 0.209071 -0.729474 -0.401203 -0.411399 -0.232093 -0.226275 -0.238195 0.269534 0.280609 0.275854 0.219012 0.246007 0.301492 0.263019 0.297143 0.254482 0.228166 0.247447 0.251759 0.227767 0.225267 0.386841 0.229620 0.00000 -1.01359890e+00 5.08565787e-01 -5.58664799e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5763 1.2926 -0.1420 2.8859 -116.4596 -103.8565 -100.2913 -4.2222 -6.7651 2.2325 -9.5905 3.0127 6.5778 -4.2222 -6.7651 2.2325 -218.7842 -18.0270 0.8674 -64.8963 -55.4178 1.6842 -11.9433 -12.5907 17.5771 18.9316 -5915.8685 -891.4756 -574.0016 -354.8136 -283.8392 -171.6087 17.2225 -18.2532 13.1313 -1129.8322 -1010.2342 -225.1155 130.0840 16.7421 -25.8303 0 -1085.6110192 8.945E-9 3.035E-5 -7.1302907,2.2398395,4.8904512,-3.1390907,-5.029651,1.6598158 C01 [X(C11H16N2O2S1)] -1.0135989 0.5085658 -0.0558665 @ 0.000137830 -0.000107834 -0.000023822 -0.000010153 0.000007710 0.000036205 -0.000006432 -0.000022888 -0.000011707 -0.000095682 -0.000038491 0.000011473 0.000034630 0.000101598 -0.000035387 -0.000008807 -0.000017728 0.000004904 -0.000042915 0.000002058 -0.000038059 -0.000007894 0.000004474 -0.000009667 0.000009047 -0.000014562 -0.000005924 0.000005827 0.000031696 -0.000026957 -0.000021337 0.000051787 0.000126591 0.000002121 0.000003690 -0.000007214 0.000000033 0.000010498 0.000006692 -0.000006425 0.000002453 0.000002935 0.000003455 0.000010234 -0.000001973 -0.000004613 -0.000000538 0.000000993 0.000005547 0.000009483 -0.000000177 0.000015095 -0.000002460 0.000005578 0.000007773 -0.000004238 0.000002260 0.000003533 0.000001595 0.000001815 0.000002268 -0.000002743 0.000004757 0.000012209 0.000006287 -0.000017878 -0.000003743 -0.000005224 -0.000011081 -0.000003041 -0.000012222 -0.000017333 -0.000001819 0.000001063 0.000001352 0.000002003 0.000003468 -0.000003836 0.000022409 -0.000006062 0.000017900 -0.000052196 -0.000021619 -0.000008766 -0.000003029 0.000002786 -0.000001062 0.000000829 0.000005044 -0.000000720 0.000004361 -0.000004453 -0.000002092 -0.000000881 0.000005137 0.000000200 224.1948999999999 AuxInfo=1/0/N:11,16,14,15,12,13,8,7,9,6,10,4,5,2,3,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.2,13.2,15.1/rA:32SOO1N2N2CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1s6;s6;s8;s2s3s6;s1;s9;s9;s12;s13;s14s15;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s4;s5;s14;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000005127 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:11,16,14,15,12,13,8,7,9,6,10,4,5,2,3,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.2,13.2,15.1/rA:32SOO1N2N2CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1s6;s6;s8;s2s3s6;s1;s9;s9;s12;s13;s14s15;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s4;s5;s14;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3810.inp" -scrdir="/scratch/" chk=000005127-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 000005127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000262 0.000072 0.083481 0.030586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.996305e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.4143760571 200 460 200 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:11,16,14,15,12,13,8,7,9,6,10,4,5,2,3,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.2,13.2,15.1/rA:32SOO1N2N2CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1s6;s6;s8;s2s3s6;s1;s9;s9;s12;s13;s14s15;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s4;s5;s14;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.627562 0.000000 3.949102 2.328115 0.000000 1.735440 5.336004 5.518601 0.000000 1.736027 3.152011 3.390173 3.160016 0.000000 3.028694 2.413585 2.474527 4.376597 3.598115 0.000000 2.039066 3.421606 3.145181 3.045078 3.110306 1.533216 0.000000 4.428029 3.579959 3.014025 5.557905 5.026044 1.571022 2.535267 0.000000 5.601684 3.766987 3.588947 6.866005 6.003136 2.573641 3.899033 1.522487 0.000000 3.318648 1.393864 1.249293 4.957391 3.077869 1.530841 2.517157 2.536795 3.099103 0.000000 1.858055 3.478026 4.785365 2.766129 2.762293 3.392488 3.031786 4.882664 5.708454 3.778284 0.000000 6.395468 3.982260 3.482270 7.809000 6.445303 3.461810 4.823528 2.559189 1.418915 3.375406 6.606302 0.000000 6.253466 4.459298 4.837613 7.403678 6.841566 3.371321 4.651306 2.553433 1.418992 4.117430 5.986522 2.441026 0.000000 7.605474 4.811179 4.665905 9.059854 7.584834 4.685338 6.125713 3.859109 2.460473 4.518778 7.596521 1.413318 2.819743 0.000000 7.486163 5.213690 5.750346 8.712213 7.924586 4.619284 5.991057 3.856305 2.462578 5.098097 7.063257 2.824086 1.412583 2.444373 0.000000 8.092041 5.370455 5.681891 9.467080 8.259422 5.165057 6.625802 4.370442 2.848159 5.268714 7.803003 2.451371 2.448783 1.413904 1.414492 0.000000 3.256352 2.400602 3.316662 4.546283 3.954631 1.103986 2.175668 2.190915 2.744918 2.149846 2.982931 3.781351 3.079854 4.786299 4.253634 4.984943 0.000000 2.503745 3.964784 2.992985 3.331217 3.266323 2.211731 1.103866 2.809206 4.269800 2.819357 3.921048 5.004233 5.238373 6.386852 6.572356 7.066674 3.115829 0.000000 2.493498 4.282653 4.200637 2.921881 3.937176 2.218462 1.101722 2.895672 4.248334 3.497470 3.196605 5.378742 4.745198 6.634982 6.132120 6.959027 2.512676 1.822557 0.000000 4.646151 4.450543 4.012556 5.472510 5.570177 2.178332 2.662869 1.106487 2.169307 3.473357 5.062151 3.403679 2.718017 4.585766 4.102964 4.869057 2.563318 2.992734 2.581924 0.000000 4.679326 3.985371 2.703631 5.785006 5.093130 2.179087 2.794920 1.105359 2.174920 2.710151 5.484519 2.698238 3.432198 4.094610 4.612968 4.880220 3.083423 2.620133 3.314167 1.786968 0.000000 2.387151 4.228117 5.585536 2.905998 2.992452 4.447464 3.985238 5.959805 6.780134 4.665485 1.097444 7.626064 7.047137 8.587799 8.077097 8.794928 4.062113 4.763339 4.133126 6.143859 6.513516 0.000000 2.421364 4.106823 5.346360 2.868603 3.709779 3.492317 3.080759 4.796332 5.626303 4.269218 1.097858 6.703447 5.710736 7.676666 6.825656 7.734155 2.926088 4.077537 2.869932 4.747271 5.518613 1.813181 0.000000 2.416732 2.564068 4.261515 3.718002 2.786231 3.055688 3.197836 4.568286 5.158655 3.170559 1.097607 5.927221 5.435204 6.812109 6.387944 7.020522 2.530713 4.105766 3.584780 4.937467 5.215405 1.821420 1.839393 0.000000 6.271772 3.970505 2.880777 7.713787 6.131695 3.557928 4.761700 2.761077 2.177729 3.167001 6.747534 1.096548 3.435044 2.179293 3.920633 3.444106 4.139057 4.722679 5.465840 3.722082 2.479897 7.727834 6.971845 6.102266 0.000000 6.019934 4.798726 5.331532 6.973555 6.862028 3.407424 4.452508 2.754364 2.180206 4.471355 5.635789 3.437061 1.097872 3.917557 2.176021 3.441197 2.937696 5.158956 4.302113 2.527347 3.763235 6.689456 5.175371 5.235599 4.343515 0.000000 2.269619 5.837539 5.634304 1.052005 3.351034 4.831921 3.393898 5.896130 7.292699 5.295780 3.686651 8.147792 7.973587 9.461869 9.311840 9.988971 5.203151 3.332281 3.380647 5.834298 5.931456 3.799343 3.883104 4.546145 7.925392 7.609739 0.000000 2.268005 3.845352 3.439615 3.381823 1.051967 4.055047 3.394558 5.305750 6.388106 3.482669 3.691075 6.737979 7.369309 7.947677 8.490047 8.750535 4.627683 3.197259 4.256479 5.851306 5.156320 3.901832 4.549868 3.800278 6.273014 7.437196 3.237657 0.000000 8.330105 5.358017 5.039840 9.845421 8.121923 5.508037 6.925161 4.733955 3.449886 5.103089 8.396181 2.176186 3.915579 1.095852 3.438826 2.179371 5.693030 7.086966 7.525828 5.530852 4.791092 9.349095 8.570258 7.566798 2.505383 5.013382 10.190825 8.418066 0.000000 8.136688 5.991736 6.745082 9.271588 8.680817 5.408667 6.713025 4.730004 3.452642 5.996665 7.524355 3.919979 2.177630 3.438841 1.095914 2.180042 4.884514 7.382795 6.725192 4.809295 5.565945 8.502793 7.177875 6.879095 5.016526 2.502798 9.942798 9.313233 4.346562 0.000000 4.107610 0.995384 2.422564 5.838673 3.197409 3.279144 4.153994 4.370180 4.504024 1.964593 4.077278 4.455799 5.280586 5.191397 5.915562 5.877868 3.387218 4.533954 5.098429 5.310340 4.604195 4.653302 4.854794 3.170324 4.275281 5.716455 6.248419 3.792091 5.557151 6.723421 0.000000 9.107249 6.230575 6.639224 10.502883 9.216480 6.222821 7.698862 5.466173 3.943895 6.251228 8.724823 3.444820 3.442604 2.181615 2.181776 1.095739 5.987101 8.152451 8.027732 5.944496 5.956295 9.683863 8.660075 7.896839 4.349731 4.346541 11.047349 9.730000 2.513456 2.513647 6.661885 0.000000 C11H16N2O2S 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 0 224.1948999999999 AuxInfo=1/0/N:11,16,14,15,12,13,8,7,9,6,10,4,5,2,3,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.2,13.2,15.1/rA:32SOO1N2N2CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1s6;s6;s8;s2s3s6;s1;s9;s9;s12;s13;s14s15;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s4;s5;s14;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0523800 0.2272093 0.2147967 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= 8778 NPrTT= 43748 LenC2= 7880 LenP2D= 25389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1085.01429278970 -1084.88655398419 0.127738805503 -1085.31076312706 -0.424209142863 -1085.40940826338 -0.098645136319 -1085.59776732939 -0.188359066016 -1085.60486332039 -0.007095991000 -1085.60997134224 -0.005108021848 -1085.61091745312 -0.000946110883 -1085.61112335421 -0.000205901089 -1085.61115207915 -0.000028724940 -1085.61115350791 -0.000001428758 -1085.61099218110 0.000161326814 -1085.61099235804 -0.000000176942 -1085.61099239727 -0.000000039229 -1085.61099257247 -0.000000175203 -1085.61099259694 -0.000000024473 -1085.61099260161 -0.000000004671 -1085.61099260175 -0.000000000136 -1085.61099260177 -0.000000000021 -1085.61099260178 -0.000000000014 -1085.61099260 20 1.081202170908e+03 -4.988803387311e+03 1.601575847744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084740. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 4.44D+02 1.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 1.95D+02 3.08D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 6.63D-01 1.31D-01. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 1.44D-04 1.20D-03. 65 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 1.47D-08 1.22D-05. 9 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 7.60D-13 1.07D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 3.45D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.621 11.276 161.716 16.790 -3.814 128.277 373.364 44.240 392.584 38.096 2.899 261.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1844.600S 2017-04-14T07:13:11.000+02:00 -88.24857 -18.81469 -18.77082 -13.97907 -13.97737 -10.04393 -9.94702 -9.94401 -9.94337 -9.92241 -9.92227 -9.91196 -9.91133 -9.91061 -9.91030 -9.90785 -7.84238 -5.86175 -5.86034 -5.85931 -1.02040 -0.94194 -0.86736 -0.78701 -0.75856 -0.74215 -0.69908 -0.69007 -0.67860 -0.63923 -0.61862 -0.57373 -0.55139 -0.53964 -0.52202 -0.47762 -0.46647 -0.45484 -0.44110 -0.42667 -0.41801 -0.41553 -0.41020 -0.39987 -0.39041 -0.38350 -0.37775 -0.37573 -0.36620 -0.35616 -0.35418 -0.33891 -0.32870 -0.31980 -0.30516 -0.30160 -0.28186 -0.27513 -0.23917 -0.23078 -0.23042 -0.22630 -0.18351 -0.17598 -0.07024 -0.05839 -0.04335 -0.04104 -0.02891 -0.00663 0.03521 0.04613 0.06375 0.07993 0.08291 0.09137 0.10201 0.11042 0.12357 0.12680 0.13177 0.13340 0.13818 0.14573 0.15138 0.15448 0.15792 0.16326 0.17637 0.18150 0.18535 0.19364 0.20568 0.21897 0.22716 0.23609 0.24679 0.25883 0.26373 0.27030 0.27590 0.28784 0.30321 0.30913 0.32011 0.33234 0.33652 0.34488 0.35877 0.36395 0.36633 0.37425 0.38648 0.39369 0.39795 0.41288 0.41892 0.42724 0.43410 0.44647 0.46098 0.46879 0.47186 0.48897 0.49241 0.50125 0.50587 0.53321 0.54848 0.56014 0.56620 0.58859 0.60370 0.60526 0.61941 0.62157 0.62701 0.64298 0.65401 0.66356 0.70688 0.72588 0.72620 0.73989 0.76126 0.79555 0.81762 0.83807 0.86110 0.87209 0.89204 0.89690 0.91432 0.92226 0.92500 0.93660 0.94718 0.97843 0.99633 1.00817 1.01961 1.03244 1.05293 1.06815 1.08843 1.10993 1.12541 1.14052 1.16415 1.16727 1.19754 1.21577 1.22729 1.27429 1.29238 1.33824 1.41817 1.49457 1.68003 1.74058 5.10963 5.13345 5.21201 7.42656 22.30876 22.40247 22.51467 22.53642 22.54943 22.57252 22.61952 22.65070 22.66767 22.67226 22.77420 31.40572 31.42938 41.47542 41.54935 191.67878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.630608 -0.416120 -0.235856 -0.638468 -0.645595 -0.094686 -0.666105 -0.606767 0.498773 0.209034 -0.729450 -0.401124 -0.411509 -0.232095 -0.226228 -0.238264 0.269399 0.280632 0.275888 0.218968 0.245949 0.301502 0.263031 0.297139 0.254465 0.228172 0.247453 0.251757 0.227763 0.225252 0.386823 0.229658 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 S O O N N C C C C C C C C C C C 0.630608 -0.029297 -0.235856 -0.391015 -0.393838 0.174713 -0.109585 -0.141850 0.498773 0.209034 0.132222 -0.146659 -0.183336 -0.004332 -0.000976 -0.008606 0.00000 9.88026835e-01 -5.56740897e-01 5.58827882e-02 2.18621098e+02 1.12761767e+01 1.61716122e+02 1.67901064e+01 -3.81422804e+00 1.28277165e+02 -14.3972 -6.6711 -5.8870 -0.0022 -0.0017 -0.0016 23.8202 37.7673 44.8762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3936 37.6006 44.7758 60.7668 81.1321 94.2635 116.6918 125.9451 149.7764 152.4223 194.1386 201.5931 240.7885 270.6033 280.0052 300.5512 321.4274 344.6237 354.0778 391.8865 403.1961 442.3081 476.5514 521.0636 566.4248 587.6350 595.7093 617.0080 621.0937 663.4410 692.3620 706.1751 720.2835 745.4166 767.7265 812.5506 853.4513 856.2100 920.5453 954.4188 976.5324 990.0212 994.3382 998.7739 1026.3642 1027.3602 1039.2429 1041.3657 1071.0510 1082.4798 1115.8636 1137.3847 1171.2940 1173.3304 1183.9652 1189.5689 1198.9339 1214.9084 1259.1577 1281.7861 1309.6070 1331.2928 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