Gaussian 09 GINC-KIMIK2131 CBGUSER 000052202 EM64L-G09RevD.01 18-May-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 240.19429999999988 0 1 AuxInfo=1/0/N:17,13,14,16,8,10,9,11,12,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s5s7;s3s6s7;s9;s9;s4s5s6;s1;s16;s8;s8;s9;s10;s10;s13;s13;s13;s14;s14;s14;s5;s6;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27794.inp" -scrdir="/scratch/" chk=000052202.chk nprocshared=8 mem=31GB #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 000052202 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 32 16 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 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 14 16 16 16 17 17 17 10 16 11 12 15 11 15 29 12 15 30 8 10 11 12 9 18 19 13 14 20 21 22 23 24 25 26 27 28 17 31 32 33 34 35 1.807 1.8087 1.2307 1.2309 1.2322 1.387 1.3897 1.0161 1.3869 1.3896 1.0162 1.5356 1.5392 1.5254 1.5254 1.5318 1.0958 1.0989 1.5294 1.5306 1.0974 1.0964 1.0963 1.1008 1.0925 1.0908 1.0932 1.1015 1.0913 1.5169 1.0945 1.0945 1.0954 1.0953 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 11 11 15 12 12 15 8 8 8 10 10 11 7 7 7 9 9 18 8 8 8 13 13 14 1 1 1 7 7 21 2 2 5 3 3 6 9 9 9 23 23 24 9 9 9 26 26 27 4 4 5 1 1 1 17 17 31 16 16 16 33 33 34 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 15 29 29 15 30 30 10 11 12 11 12 12 9 18 19 18 19 19 13 14 20 14 20 20 7 21 22 21 22 22 5 7 7 6 7 7 23 24 25 24 25 25 26 27 28 27 28 28 5 6 6 17 31 32 31 32 32 33 34 35 34 35 35 98.6161 126.9115 116.5314 116.3374 126.9169 116.5267 116.3354 109.2945 109.521 109.524 107.0232 107.0255 114.3094 112.999 113.0892 110.0078 106.3778 108.3286 105.6553 112.654 109.2569 108.0776 109.7457 108.4657 108.5444 110.005 109.1211 108.6446 110.5629 110.9034 107.5373 122.296 122.8849 114.7191 122.3087 122.8765 114.7157 106.588 112.5439 115.7231 103.0626 102.4352 114.6931 112.9367 106.016 115.8626 102.4152 115.7076 101.6393 122.4116 122.4155 115.1262 110.5613 109.2975 109.3035 109.5704 109.5776 108.4966 111.5507 111.5574 109.8967 108.5533 107.5591 107.5591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 16 16 16 10 10 10 15 15 29 29 11 11 29 29 15 15 30 30 12 12 30 30 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 10 10 12 12 8 8 10 10 11 11 7 7 7 18 18 18 19 19 19 8 8 8 14 14 14 20 20 20 8 8 8 13 13 13 20 20 20 1 1 1 31 31 31 32 32 32 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 10 10 10 16 16 16 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 7 21 22 17 31 32 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 9 18 19 9 18 19 9 18 19 1 21 22 1 21 22 1 21 22 2 5 2 5 2 5 3 6 3 6 3 6 13 14 20 13 14 20 13 14 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 -179.9977 -58.5422 58.4302 -179.9996 -59.3096 59.2976 169.2844 -14.2536 -5.1016 171.3603 -179.7484 -2.1797 -5.3529 172.2158 -169.2337 14.2903 5.1325 -171.3435 179.7277 2.1591 5.3522 -172.2164 179.834 -59.2391 58.628 -63.2159 57.711 175.578 62.8793 -176.1938 -58.3268 58.8777 -61.7126 179.0926 -59.6411 179.7686 60.5738 177.4015 56.8112 -62.3836 -30.9597 152.6017 87.4118 -89.0268 -154.2738 29.2876 30.9301 -152.6164 -87.4445 89.0091 154.2425 -29.3039 -58.2933 63.9553 -178.1132 177.0407 -60.7106 57.2208 63.8587 -173.8926 -55.9611 -169.9839 -57.7123 76.8803 68.0433 -179.6851 -45.0925 -50.3886 61.883 -163.5244 54.3327 165.7003 -82.4352 178.3112 -70.3213 41.5432 -63.3056 48.062 159.9264 -60.8016 60.7897 179.9962 178.671 -59.7376 59.4689 59.7377 -178.671 -59.4645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9320 LenP2D= 30197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.77D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00216 0.00282 0.00335 0.00364 0.00376 0.00520 0.00689 0.00852 0.01024 0.01712 0.01842 0.01848 0.02216 0.02931 0.03248 0.03893 0.04134 0.04474 0.04629 0.04841 0.04978 0.05082 0.05233 0.05378 0.05390 0.05586 0.05598 0.05619 0.05680 0.05749 0.05927 0.06667 0.08763 0.09290 0.11000 0.11909 0.12517 0.13568 0.13962 0.14278 0.15626 0.15730 0.15978 0.15991 0.16000 0.16004 0.16017 0.16054 0.16074 0.16127 0.16222 0.17765 0.18515 0.20571 0.22124 0.23060 0.23350 0.23641 0.24389 0.24640 0.25010 0.25118 0.25261 0.25807 0.27366 0.28314 0.29028 0.29438 0.29762 0.30062 0.30777 0.32634 0.33441 0.33575 0.33817 0.33891 0.34064 0.34155 0.34196 0.34208 0.34248 0.34290 0.34373 0.34411 0.34426 0.34527 0.34630 0.34898 0.42907 0.44334 0.44943 0.44972 0.45221 0.47341 0.47824 0.87401 0.90039 0.90765 RFO step: Lambda=-2.49867204D-07. 1 2 3 0.00162820 0.00000202 0.00000000 0.00000133 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.55434 3.60201 2.37311 2.37969 2.37312 2.67251 2.65216 1.93820 2.65802 2.65950 1.93800 2.95764 3.01363 2.90090 2.91081 2.94423 2.09172 2.09275 2.92736 2.92693 2.10064 2.08474 2.08601 2.08966 2.08728 2.09087 2.08632 2.08981 2.09092 2.90094 2.08587 2.08331 2.08721 2.08690 2.08928 1.74667 2.23121 2.03268 2.01866 2.22582 2.03982 2.01734 1.90941 1.93908 1.92792 1.86925 1.79994 2.01027 2.09874 1.83587 1.84859 1.89886 1.88553 1.88725 1.99709 1.99895 1.80167 1.92895 1.86130 1.86042 2.04582 1.87712 1.85542 1.87308 1.91224 1.89599 2.08678 2.14962 2.04572 2.09356 2.13395 2.05452 1.92035 1.95328 1.94916 1.89117 1.86650 1.88024 1.95218 1.91799 1.95220 1.89320 1.87974 1.86543 2.14893 2.14098 1.99327 1.89401 1.88161 1.88900 1.94367 1.94523 1.90836 1.94229 1.94174 1.91954 1.88792 1.88461 1.88583 -1.78231 0.32807 2.35632 -3.04650 -0.93921 1.12320 3.09260 -0.09712 -0.00866 3.08480 -3.11202 0.02849 -0.01048 3.13002 3.10417 0.01292 -0.01484 -3.10609 -3.12542 0.01725 -0.00616 3.13651 3.10784 -1.02840 0.96785 -1.11521 1.03175 3.02800 1.13810 -2.99814 -1.00189 0.87705 -1.23544 2.99220 -1.22624 2.94446 0.88891 2.92891 0.81642 -1.23913 -0.86793 2.32367 1.21638 -1.87521 -3.07658 0.11502 0.90041 -2.29277 -1.13838 1.95163 3.11474 -0.07844 -1.13008 1.12287 3.13790 3.03680 -0.99343 1.02160 0.99192 -3.03831 -1.02328 -2.94098 -0.83739 1.27226 1.05473 -3.12486 -1.01522 -0.96076 1.14283 -3.03071 0.82090 2.92472 -1.28948 3.10740 -1.07196 0.99703 -1.15974 0.94408 3.01307 -1.05432 1.05236 3.14119 -3.12278 -1.01609 1.07274 1.02413 3.13082 -1.06353 0.00003 0.00002 -0.00006 -0.00004 0.00002 0.00003 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00004 0.00004 0.00003 0.00006 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00018 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00012 -0.00004 -0.00003 -0.00003 -0.00005 0.00002 0.00000 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00011 -0.00003 -0.00004 -0.00003 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00003 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00008 0.00003 -0.00002 0.00005 0.00002 0.00000 -0.00003 0.00008 -0.00002 0.00004 -0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00006 -0.00002 0.00004 -0.00006 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00021 -0.00026 -0.00025 0.00036 0.00037 0.00035 -0.00010 -0.00006 -0.00008 -0.00003 0.00003 0.00008 0.00000 0.00005 -0.00010 -0.00024 0.00007 -0.00007 0.00014 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0.00021 0.00018 0.00006 0.00038 0.00034 0.00023 0.00077 0.00087 0.00097 0.00078 0.00089 0.00098 0.00064 0.00074 0.00083 0.00067 0.00064 0.00068 0.00087 0.00084 0.00088 0.00088 0.00085 0.00089 0.00006 0.00017 -0.00005 -0.00003 0.00000 0.00003 0.00004 0.00001 0.00009 -0.00004 0.00002 -0.00017 0.00006 0.00014 -0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00005 0.00003 -0.00005 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00006 0.00007 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00115 -0.00001 0.00003 -0.00007 -0.00002 -0.00002 0.00000 -0.00001 0.00026 -0.00016 -0.00019 0.00014 -0.00006 0.00010 -0.00013 0.00010 -0.00007 -0.00006 0.00007 0.00008 0.00003 0.00014 -0.00016 -0.00003 -0.00006 0.00060 -0.00007 -0.00025 -0.00002 -0.00017 -0.00013 -0.00003 0.00007 -0.00007 0.00001 -0.00004 0.00008 -0.00021 -0.00007 0.00018 0.00010 0.00011 -0.00010 -0.00003 0.00002 -0.00010 0.00007 -0.00004 0.00010 0.00000 0.00003 -0.00003 -0.00008 -0.00010 0.00026 -0.00003 -0.00007 0.00003 0.00004 -0.00012 0.00007 0.00001 -0.00005 0.00005 0.00206 0.00238 0.00207 0.00043 0.00030 0.00042 -0.00166 -0.00236 -0.00009 -0.00079 0.00155 0.00085 0.00000 -0.00070 -0.00245 -0.00357 0.00014 -0.00098 0.00167 0.00237 -0.00089 -0.00020 -0.00034 -0.00048 -0.00042 -0.00042 -0.00056 -0.00050 -0.00042 -0.00056 -0.00050 -0.00024 -0.00054 -0.00027 -0.00043 -0.00073 -0.00047 -0.00035 -0.00065 -0.00038 0.00017 0.00090 0.00019 0.00092 0.00021 0.00094 0.00034 0.00150 0.00035 0.00150 0.00052 0.00167 -0.00108 -0.00120 -0.00117 -0.00091 -0.00104 -0.00100 -0.00092 -0.00104 -0.00101 0.00004 -0.00002 -0.00007 0.00007 0.00001 -0.00004 0.00024 0.00018 0.00013 0.00079 0.00087 0.00094 0.00078 0.00086 0.00093 0.00063 0.00071 0.00078 0.00065 0.00061 0.00064 0.00084 0.00080 0.00083 0.00087 0.00083 0.00086 3.55440 3.60218 2.37306 2.37965 2.37313 2.67255 2.65220 1.93821 2.65811 2.65945 1.93801 2.95746 3.01369 2.90104 2.91079 2.94419 2.09170 2.09278 2.92736 2.92688 2.10068 2.08469 2.08602 2.08967 2.08728 2.09084 2.08632 2.08982 2.09098 2.90101 2.08586 2.08331 2.08724 2.08691 2.08927 1.74781 2.23120 2.03271 2.01858 2.22580 2.03980 2.01734 1.90940 1.93934 1.92777 1.86906 1.80008 2.01021 2.09884 1.83574 1.84869 1.89879 1.88548 1.88732 1.99718 1.99898 1.80181 1.92878 1.86127 1.86037 2.04642 1.87705 1.85516 1.87306 1.91208 1.89586 2.08675 2.14969 2.04565 2.09357 2.13392 2.05460 1.92013 1.95321 1.94934 1.89128 1.86661 1.88013 1.95215 1.91801 1.95210 1.89326 1.87969 1.86552 2.14893 2.14102 1.99324 1.89393 1.88152 1.88925 1.94365 1.94516 1.90839 1.94233 1.94162 1.91961 1.88792 1.88457 1.88587 -1.78025 0.33045 2.35839 -3.04606 -0.93891 1.12362 3.09094 -0.09948 -0.00875 3.08402 -3.11047 0.02934 -0.01049 3.12932 3.10172 0.00935 -0.01470 -3.10707 -3.12375 0.01962 -0.00705 3.13632 3.10750 -1.02887 0.96743 -1.11563 1.03119 3.02749 1.13768 -2.99870 -1.00239 0.87681 -1.23598 2.99192 -1.22667 2.94372 0.88844 2.92856 0.81577 -1.23951 -0.86776 2.32457 1.21657 -1.87429 -3.07637 0.11595 0.90076 -2.29127 -1.13803 1.95313 3.11526 -0.07677 -1.13116 1.12166 3.13673 3.03590 -0.99447 1.02060 0.99100 -3.03936 -1.02429 -2.94094 -0.83741 1.27218 1.05480 -3.12485 -1.01526 -0.96052 1.14301 -3.03058 0.82169 2.92559 -1.28853 3.10818 -1.07110 0.99796 -1.15911 0.94479 3.01385 -1.05367 1.05297 -3.14135 -3.12194 -1.01529 1.07357 1.02501 3.13165 -1.06267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000026 0.006432 0.001628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.435857e-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 R33 R34 R35 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 14 16 16 16 17 17 17 10 16 11 12 15 11 15 29 12 15 30 8 10 11 12 9 18 19 13 14 20 21 22 23 24 25 26 27 28 17 31 32 33 34 35 1.8809 1.9061 1.2558 1.2593 1.2558 1.4142 1.4035 1.0257 1.4066 1.4073 1.0255 1.5651 1.5947 1.5351 1.5403 1.558 1.1069 1.1074 1.5491 1.5489 1.1116 1.1032 1.1039 1.1058 1.1045 1.1064 1.104 1.1059 1.1065 1.5351 1.1038 1.1024 1.1045 1.1043 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 11 11 15 12 12 15 8 8 8 10 10 11 7 7 7 9 9 18 8 8 8 13 13 14 1 1 1 7 7 21 2 2 5 3 3 6 9 9 9 23 23 24 9 9 9 26 26 27 4 4 5 1 1 1 17 17 31 16 16 16 33 33 34 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 15 29 29 15 30 30 10 11 12 11 12 12 9 18 19 18 19 19 13 14 20 14 20 20 7 21 22 21 22 22 5 7 7 6 7 7 23 24 25 24 25 25 26 27 28 27 28 28 5 6 6 17 31 32 31 32 32 33 34 35 34 35 35 100.0767 127.8391 116.4639 115.6605 127.5302 116.873 115.5853 109.4013 111.1009 110.4618 107.0999 103.1291 115.1801 120.249 105.1877 105.9166 108.7968 108.0332 108.1317 114.425 114.5316 103.2278 110.5205 106.6449 106.5944 117.2168 107.551 106.3076 107.3198 109.5636 108.6322 119.5634 123.164 117.2112 119.952 122.2665 117.7156 110.0277 111.9146 111.6788 108.3563 106.9425 107.7295 111.8519 109.8928 111.8529 108.4721 107.7009 106.881 123.1248 122.6693 114.2059 108.519 107.8085 108.2315 111.3643 111.4534 109.3408 111.2849 111.2533 109.9815 108.1696 107.9803 108.0499 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 16 16 16 10 10 10 15 15 29 29 11 11 29 29 15 15 30 30 12 12 30 30 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 10 10 12 12 8 8 10 10 11 11 7 7 7 18 18 18 19 19 19 8 8 8 14 14 14 20 20 20 8 8 8 13 13 13 20 20 20 1 1 1 31 31 31 32 32 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 10 10 10 16 16 16 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 7 21 22 17 31 32 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 9 18 19 9 18 19 9 18 19 1 21 22 1 21 22 1 21 22 2 5 2 5 2 5 3 6 3 6 3 6 13 14 20 13 14 20 13 14 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 -102.1188 18.7969 135.0073 -174.5515 -53.8126 64.3549 177.1927 -5.5646 -0.4964 176.7463 -178.3056 1.6321 -0.6007 179.337 177.8558 0.7403 -0.8503 -177.9659 -179.0735 0.9885 -0.3531 179.7089 178.066 -58.9227 55.454 -63.8966 59.1147 173.4914 65.2081 -171.7806 -57.4039 50.2512 -70.7854 171.4403 -70.2585 168.7049 50.9306 167.814 46.7774 -70.9969 -49.7288 133.1363 69.6932 -107.4417 -176.2752 6.5899 51.5899 -131.3658 -65.2243 111.82 178.4616 -4.4941 -64.749 64.3356 179.7885 173.996 -56.9194 58.5335 56.8328 -174.0825 -58.6297 -168.5059 -47.9787 72.8949 60.4315 -179.0413 -58.1677 -55.0476 65.4796 -173.6468 47.034 167.5742 -73.8815 178.0409 -61.4189 57.1254 -66.4484 54.0918 172.6361 -60.4083 60.296 -180.0228 -178.9219 -58.2177 61.4635 58.6786 179.3828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:17,13,14,16,8,10,9,11,12,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s5s7;s3s6s7;s9;s9;s4s5s6;s1;s16;s8;s8;s9;s10;s10;s13;s13;s13;s14;s14;s14;s5;s6;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.057223 0.000000 4.795951 4.695759 0.000000 5.914910 4.588628 4.588772 0.000000 4.043944 2.293960 4.034601 2.298979 0.000000 4.813643 4.034480 2.294178 2.298960 2.345683 0.000000 2.745423 2.424852 2.424951 4.115581 2.453523 2.453425 0.000000 3.088806 2.814922 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0.91327 0.87787 0.25922 0.20843 0.13996 1.17438 0.81441 0.79452 0.10844 0.81533 0.86636 0.85554 0.14350 0.08763 0.20826 1.17423 0.81426 0.71959 0.73881 0.85132 0.92652 0.91421 0.06446 0.22619 0.18515 1.17419 0.81437 0.72397 0.67761 0.87156 0.93454 0.92318 0.13414 0.21445 0.20103 0.51316 0.22120 0.51452 0.25068 0.52145 0.26340 0.51132 0.18312 0.51526 0.21077 0.51647 0.26558 0.51288 0.22243 0.52363 0.26085 0.51251 0.21926 0.51732 0.26589 0.52337 0.25840 0.48450 0.15077 0.48476 0.14858 0.51563 0.23364 0.51549 0.23268 0.51222 0.25546 0.51213 0.25408 0.51319 0.26253 -1.5886 0.3727 -1.3576 2.1227 -103.6466 -115.8608 -115.2851 -6.7395 5.9190 -1.8485 7.9509 -4.2633 -3.6876 -6.7395 5.9190 -1.8485 24.6804 -27.2073 5.2332 1.9786 10.3911 -16.1751 24.1040 29.9777 -7.8132 -9.9315 -3345.7094 -1720.8708 -936.4704 -10.8029 7.5544 -82.7296 -12.3879 26.3146 31.9623 -915.5562 -742.3711 -376.9837 -28.7508 -34.2316 39.1898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:17,13,14,16,8,10,9,11,12,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s5s7;s3s6s7;s9;s9;s4s5s6;s1;s16;s8;s8;s9;s10;s10;s13;s13;s13;s14;s14;s14;s5;s6;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.276871 0.000000 4.677892 4.876844 0.000000 6.661328 4.645920 4.645630 0.000000 4.651085 2.308588 4.101096 2.339447 0.000000 5.226110 4.105351 2.309305 2.337873 2.360090 0.000000 2.970628 2.458177 2.455496 4.246212 2.518333 2.523159 0.000000 3.266373 3.001975 2.993340 5.470495 3.709665 3.691970 1.565115 0.000000 4.748903 3.653833 3.677445 5.613256 4.107993 4.080400 2.708102 1.558019 0.000000 1.880878 3.091535 2.964732 5.133160 3.475713 3.454998 1.594745 2.578958 4.051351 0.000000 3.426290 1.255796 3.772748 3.667041 1.414233 2.853135 1.535088 2.556561 3.254468 2.517809 0.000000 4.221400 3.775225 1.259277 3.657263 2.844481 1.406566 1.540333 2.551030 3.257043 2.455969 2.596380 0.000000 5.839767 4.770894 3.264104 5.368792 4.498901 3.742023 3.333559 2.612107 1.549095 4.735921 4.044063 3.129808 0.000000 5.295609 3.217105 4.803113 5.390017 3.788533 4.486616 3.331750 2.613477 1.548863 4.763235 3.127201 4.054588 2.545743 0.000000 5.492050 3.635901 3.638281 1.255803 1.403464 1.407344 2.990578 4.243616 4.529362 3.950241 2.530797 2.524047 4.441972 4.458397 0.000000 1.906103 4.860966 4.867550 7.983193 6.127561 6.152264 3.913620 3.646775 5.074448 2.902669 4.861871 4.882951 6.044352 6.015247 6.761194 0.000000 2.801526 5.763274 6.398147 9.330104 7.343206 7.615322 5.286143 4.898598 6.210987 4.281190 6.026380 6.375254 7.323652 7.013762 8.116711 1.535111 0.000000 2.718707 2.688611 3.974887 6.115306 4.074972 4.547564 2.140682 1.106892 2.182655 2.726231 2.723752 3.464758 3.543484 2.830857 4.889154 3.197109 4.215971 0.000000 3.429152 4.000112 2.662564 6.103546 4.558187 4.048439 2.150967 1.107437 2.173040 2.707963 3.475562 2.712191 2.816355 3.538025 4.880876 3.251042 4.584912 1.792924 0.000000 5.071656 4.385693 4.400127 6.724843 5.160208 5.130236 3.562201 2.110856 1.111613 4.681571 4.185889 4.184827 2.149854 2.148976 5.633848 5.069531 6.038286 2.406224 2.395498 0.000000 2.450750 4.127645 2.521995 5.669165 4.311215 3.697049 2.192662 2.869448 4.325158 1.103195 3.454134 2.522361 4.785999 5.320396 4.512275 2.716328 4.212213 3.199979 2.554503 4.847796 0.000000 2.433560 3.293533 3.407453 4.716176 3.269854 3.374321 2.222762 3.531235 4.896987 1.103867 2.673350 2.769798 5.475423 5.425853 3.667001 3.718731 4.980137 3.686981 3.752158 5.639004 1.792681 0.000000 6.813090 5.539067 4.303070 6.033849 5.299264 4.655070 4.380412 3.549037 2.189930 5.810623 4.924711 4.196852 1.105799 2.792990 5.236613 6.966125 8.164067 4.347140 3.764326 2.447719 5.875892 6.553540 0.000000 5.872151 5.395434 2.812982 5.872796 5.109003 3.938868 3.546886 2.811638 2.212897 4.705022 4.591272 3.115545 1.104542 3.521103 4.916416 5.782960 7.106748 3.810666 2.569306 2.544747 4.498470 5.497974 1.792235 0.000000 6.007424 4.616678 3.003026 4.359778 3.830019 2.895105 3.182328 2.997040 2.211380 4.665550 3.708628 2.662429 1.106440 2.800330 3.541096 6.464710 7.826021 3.986382 3.343303 3.090196 4.793989 5.209943 1.777663 1.785650 0.000000 4.890732 2.758287 5.405484 5.891213 3.976336 5.093293 3.530092 2.806054 2.211520 4.738692 3.103329 4.588165 3.520015 1.104035 4.926462 5.723418 6.540366 2.578735 3.804001 2.549211 5.424354 5.397081 3.818748 4.389671 3.816290 0.000000 6.340840 4.252340 5.583872 6.066543 4.710334 5.291441 4.381348 3.547461 2.188053 5.833263 4.196477 4.941878 2.799030 1.105878 5.262307 6.933407 7.873482 3.773092 4.335627 2.438480 6.325137 6.513484 2.590575 3.819339 3.153820 1.793193 0.000000 5.485552 2.958319 4.663720 4.390550 2.955144 3.831875 3.194355 3.009148 2.213383 4.709331 2.670692 3.732829 2.794769 1.106469 3.569288 6.451483 7.545569 3.368069 3.991094 3.090262 5.351616 5.172619 3.131700 3.818107 2.593429 1.784939 1.777043 0.000000 5.218867 2.496985 5.125485 2.537074 1.025653 3.279402 3.439678 4.526692 4.818303 4.285717 2.084421 3.869729 5.291202 4.204598 2.066001 6.838504 7.942895 4.737695 5.453073 5.835039 5.204878 3.981673 5.986290 6.000337 4.619019 4.249997 5.044800 3.298326 0.000000 6.089921 5.129279 2.505107 2.531559 3.278126 1.025543 3.446676 4.506460 4.786707 4.252300 3.878211 2.081880 4.151679 5.276222 2.068561 6.875163 8.375339 5.439059 4.705198 5.798396 4.299914 4.123013 4.980373 4.202535 3.235899 5.982885 5.975397 4.617890 4.109383 0.000000 2.477605 5.493307 4.651702 8.047364 6.420652 6.119782 4.189926 4.156442 5.622495 2.975713 5.290774 4.862460 6.370766 6.685534 6.864897 1.103797 2.193057 3.956318 3.588684 5.701296 2.446958 3.647783 7.347379 5.963867 6.710034 6.523158 7.620613 7.029828 7.197786 6.722473 0.000000 2.482632 4.820157 4.488137 7.887320 6.053143 5.939552 3.669342 3.006382 4.284491 3.082901 4.753515 4.590925 5.231168 5.359022 6.637750 1.102442 2.193147 2.635690 2.461996 4.139986 2.829516 4.087833 6.085430 4.931727 5.786796 5.158448 6.189488 5.917606 6.820025 6.644379 1.799936 0.000000 2.991291 5.498329 6.830807 9.462815 7.334110 7.873264 5.415339 4.867392 6.034108 4.637466 5.961404 6.668987 7.300699 6.658951 8.247438 2.192594 1.104503 4.000801 4.734335 5.778182 4.771740 5.375184 8.058240 7.219548 7.854877 6.052125 7.461568 7.264134 7.845959 8.707791 3.114213 2.546811 0.000000 2.989702 6.096363 6.937025 9.596965 7.640218 8.009246 5.778974 5.645751 7.041118 4.567947 6.397232 6.857031 8.149845 7.760810 8.431218 2.192074 1.104341 4.966181 5.401161 6.974602 4.555815 5.051993 9.042041 7.953995 8.552814 7.245108 8.678935 8.191155 8.176935 8.766678 2.542752 3.113410 1.788911 0.000000 3.800558 6.725991 6.836443 10.151722 8.235013 8.298651 6.028794 5.490231 6.715043 5.075000 6.915907 6.989848 7.732623 7.652021 8.924016 2.176891 1.105600 4.896440 4.996689 6.409831 4.812212 5.829619 8.523193 7.393708 8.326491 7.244346 8.438801 8.263759 8.891526 8.992669 2.544630 2.541857 1.787788 1.788445 0.000000 0.5869586 0.2821484 0.2598087 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9264 LenP2D= 29876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.14D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1161.60698649317 -1161.73886106031 -0.131874567133 -1161.91121074946 -0.172349689150 -1160.86351927868 1.047691470778 -1162.08096265502 -1.217443376337 -1162.15146311411 -0.070500459100 -1162.15413453399 -0.002671419880 -1162.15442549858 -0.000290964586 -1162.15446132787 -0.000035829286 -1162.15461091042 -0.000149582554 -1162.15460972028 0.000001190140 -1162.15461142085 -0.000001700568 -1162.15461143364 -0.000000012792 -1162.15461146780 -0.000000034162 -1162.15461146961 -0.000000001803 -1162.15461147002 -0.000000000409 -1162.15461147004 -0.000000000020 -1162.15461146999 0.000000000049 -1162.15461147 18 1.158878878260e+03 -5.697728018457e+03 1.892854136636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.25017368e-01 1.46644067e-01 -5.34108922e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 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 1 1 -0.008923228 -0.022311576 0.032403959 -0.024652458 0.004626965 0.027443835 -0.000345733 0.000162348 -0.039550472 0.015472461 0.032857028 0.005215369 0.000598379 0.003283413 0.007286404 0.005336464 0.001458463 -0.007003537 -0.002241620 -0.014408447 0.000779242 0.003126647 -0.016457677 -0.006423748 -0.002086107 0.020349250 0.001705947 0.006651980 0.014456382 -0.015065231 -0.004170120 0.005873290 -0.021426357 -0.020384658 0.006097199 0.015568504 0.026054995 -0.037020370 0.010310891 0.033436631 -0.043246115 0.013074008 -0.005774201 -0.011760577 0.000066410 -0.013797423 0.010799646 -0.013535393 -0.005326630 -0.001247557 0.002623773 -0.006666115 0.006761628 0.003384787 -0.001613854 0.003888000 -0.006491898 -0.001922806 -0.005577586 -0.000992480 0.003042975 -0.003468512 -0.005697048 0.001088706 0.007948952 -0.000605895 0.006579382 -0.005193543 0.006026502 -0.002309673 0.008588820 -0.005195493 -0.002490868 0.007973881 -0.003434874 -0.004839313 0.009642323 0.000952098 0.009298884 -0.006153536 0.001165751 -0.004993594 0.006762280 0.000648170 0.000704005 0.005477132 0.006255182 0.005006677 0.005283707 -0.003933796 0.001479336 0.007586658 -0.001495549 0.000300498 -0.000924015 -0.007872902 -0.000723550 -0.005943958 0.000972270 0.000158315 0.000932145 0.006038415 -0.005074383 0.002903959 -0.003196846 0.043246115 0.012354345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.20744865293 -1162.20746827280 -0.000019619870 -1162.20746808440 0.000000188404 -1162.20746835873 -0.000000274331 -1162.20746838787 -0.000000029142 -1162.20746839243 -0.000000004563 -1162.20746839268 -0.000000000242 -1162.20746839277 -0.000000000092 -1162.20746839277 0.000000000004 -1162.20746839 9 1.157492134193e+03 -5.603977980516e+03 1.846727749478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.083024 -18.778930 -18.777333 -18.773547 -14.077438 -14.074788 -10.075215 -10.046051 -10.042173 -9.967093 -9.949920 -9.932481 -9.913755 -9.911770 -9.899980 -9.885629 -9.884019 -7.683612 -5.707175 -5.702241 -5.692385 -1.016736 -0.989374 -0.986293 -0.901840 -0.865284 -0.780764 -0.734709 -0.718826 -0.670938 -0.645070 -0.623212 -0.618280 -0.614134 -0.595874 -0.548936 -0.539772 -0.526532 -0.498471 -0.470428 -0.456941 -0.425603 -0.416479 -0.411939 -0.409983 -0.407663 -0.398922 -0.394455 -0.390850 -0.383261 -0.374919 -0.370500 -0.361698 -0.343482 -0.337610 -0.334701 -0.323991 -0.321341 -0.316766 -0.294685 -0.291667 -0.280528 -0.277750 -0.271043 -0.268993 -0.266702 -0.251691 -0.228135 -0.195164 -0.100411 -0.067779 -0.014773 0.000053 0.023419 0.037619 0.059320 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1.411848 1.424853 1.469889 1.615395 1.739625 1.788224 5.161572 5.179000 5.283984 7.435119 22.312819 22.404855 22.484017 22.505639 22.522388 22.600880 22.614213 22.626840 22.641627 22.660735 22.695693 31.432003 31.464171 41.501240 41.546709 41.574649 191.675783 121.096238 29.117477 29.116571 29.116315 22.042975 22.043003 15.959041 15.955940 15.956051 15.956975 15.956838 15.958251 15.959943 15.957114 15.957415 15.956762 15.956789 18.393304 17.453172 17.460898 17.473715 2.289036 2.553299 2.580129 2.355036 2.215015 1.511883 1.542919 1.448769 1.668268 1.837802 1.468485 1.559436 1.662134 1.622549 1.498979 1.453785 1.579099 1.464011 1.631340 1.248060 1.110655 1.156483 1.028824 2.526260 1.260334 1.657494 1.246519 2.375737 1.378827 1.185370 1.635588 1.409724 1.286636 1.439920 1.121047 1.113670 1.089126 1.591786 1.369944 1.319221 1.343897 1.799391 2.053437 2.300858 2.271918 2.269823 2.459021 1.909736 2.229946 2.213841 2.292088 1.834061 2.281454 1.429596 1.448539 1.266702 1.218870 1.066632 1.713128 1.332679 1.177340 1.685582 1.401240 2.163390 1.234532 1.415864 1.377910 1.432731 1.673971 1.322179 1.284464 1.262332 1.080234 1.299821 1.090831 1.289732 1.409837 1.532887 1.402201 1.303435 1.639617 1.522769 1.589343 1.655787 1.505366 1.371068 1.439458 1.184968 1.613976 1.896343 1.517698 1.913656 1.393571 1.492436 1.908081 1.657212 1.332278 1.701060 1.721453 1.533295 2.429168 2.309056 2.384725 3.342286 2.407731 2.668359 2.992248 2.758244 2.104766 2.279377 2.724921 2.372176 2.440731 2.187838 2.139954 2.163459 2.106703 2.305351 1.795758 2.274240 2.237273 2.147560 2.266638 2.471198 2.341839 2.407632 2.458104 2.455722 2.786805 2.606355 2.750657 2.896389 2.944788 2.669460 2.726519 2.659202 2.559321 2.840260 2.953844 2.830986 2.787088 2.823515 2.843061 2.815382 2.936929 2.969264 3.128164 3.121799 2.956612 2.621961 2.731649 2.688271 2.600839 2.752432 2.733688 2.665999 2.734021 2.642621 2.756319 2.847159 2.915371 3.010983 2.784088 2.722531 2.904054 2.950787 3.527240 3.252467 3.629431 5.107643 5.178282 5.317468 13.887564 13.840126 13.872720 29.728194 57.399053 57.407492 57.398978 57.406963 57.414134 57.397709 57.392646 57.382877 57.397255 57.383592 57.386354 80.074131 80.075931 105.846366 105.841266 105.839094 495.216489 1.157492134193D+03 PT7403S 2017-05-18T18:16:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O 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 H H 0.270876 -0.160122 -0.172217 -0.209232 -0.359985 -0.356445 0.084443 -0.496849 -0.044741 -0.795663 0.163484 0.118398 -0.754580 -0.756084 0.131636 -0.614746 -0.669033 0.265636 0.234800 0.215148 0.305564 0.273969 0.217954 0.264681 0.215522 0.268230 0.216787 0.218238 0.364724 0.366663 0.250731 0.251822 0.232313 0.233800 0.224277 0.00000 -14.07479 -10.07522 -10.04605 -10.04217 -9.96709 -9.94992 -9.93248 -9.91376 -9.91177 -9.89998 -9.88563 -9.88402 -7.68361 -5.70718 -5.70224 -5.69238 -1.01674 -0.98937 -0.98629 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131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08302 -18.77893 -18.77733 -18.77355 -14.07744 -14.07479 -10.07522 -10.04605 -10.04217 -9.96709 -9.94992 -9.93248 -9.91376 -9.91177 -9.89998 -9.88563 -9.88402 -7.68361 -5.70718 -5.70224 -5.69238 -1.01674 -0.98937 -0.98629 -0.90184 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74107 1.22731 0.97831 1.00778 1.07940 0.87258 1.79192 1.80532 1.79707 0.21218 0.21002 0.21152 0.61276 0.78523 0.67714 0.44961 0.75555 0.57063 1.13254 0.85910 0.97705 0.86603 1.14544 1.09536 1.13001 0.35322 0.37278 0.26360 1.13253 0.85913 0.97477 0.86464 1.22485 1.09068 1.05888 0.41679 0.37749 0.21682 1.13254 0.85915 0.97831 0.85022 1.04202 1.03509 1.29657 0.27217 0.32387 0.43121 1.15919 0.83103 0.83136 0.72868 1.03038 1.09586 0.99718 0.16844 0.34027 0.19860 1.15918 0.83104 0.83143 0.72542 1.04127 1.09753 0.98635 0.21395 0.34558 0.14250 1.17435 0.81387 0.72610 0.54878 0.85969 0.89516 0.83844 -0.01067 0.06609 -0.02522 1.17432 0.81413 0.72367 0.66887 0.90089 0.80314 0.94571 0.15943 0.05073 0.19719 1.17435 0.81414 0.72311 0.56504 0.85962 0.88483 0.85651 0.02816 0.14468 -0.00496 1.17437 0.81407 0.71021 0.85005 0.79379 0.90963 0.92138 0.11693 0.25848 0.23040 1.17457 0.81389 0.79196 0.27438 0.79408 0.76014 0.91500 0.07806 0.11392 0.10772 1.17457 0.81387 0.79143 0.27115 0.81919 0.75667 0.89238 0.13236 0.12144 0.07531 1.17425 0.81431 0.72396 0.70583 0.88768 0.91566 0.90208 0.18104 0.20633 0.18659 1.17425 0.81432 0.72390 0.70632 0.91454 0.91528 0.87620 0.22517 0.20443 0.14447 1.17446 0.81445 0.79607 0.13252 0.84512 0.80950 0.85004 0.09685 0.12307 0.21368 1.17437 0.81425 0.72127 0.75302 0.87363 0.89978 0.85241 0.11254 0.22122 0.16589 1.17423 0.81440 0.72359 0.68630 0.86158 0.92688 0.92223 0.12308 0.20996 0.21166 0.50646 0.24133 0.51151 0.27127 0.51597 0.28754 0.50551 0.19266 0.51009 0.21597 0.51097 0.27509 0.51014 0.25661 0.51431 0.27738 0.50969 0.25034 0.51110 0.27636 0.51411 0.27900 0.47998 0.15310 0.47997 0.15305 0.51129 0.23717 0.51316 0.22645 0.50826 0.25988 0.50824 0.25953 0.50822 0.26865 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O 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 H H 0.214578 -0.195119 -0.216568 -0.221154 -0.380969 -0.374252 0.113416 -0.438069 -0.045488 -0.779309 0.176292 0.151645 -0.697722 -0.698887 0.144245 -0.588371 -0.653900 0.252212 0.217225 0.196486 0.301833 0.273936 0.213944 0.233252 0.208306 0.239971 0.212544 0.206888 0.366917 0.366980 0.251537 0.260388 0.231851 0.232232 0.223131 0.00000 -4.76438944e-01 -6.08400664e-01 -6.07883895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2110 -1.5464 -1.5451 2.4990 -111.3203 -109.4759 -119.1651 -2.4449 5.6729 -1.5177 2.0001 3.8445 -5.8447 -2.4449 5.6729 -1.5177 -10.9588 -61.3798 -19.9558 0.2802 -61.9084 -42.9345 33.2632 -4.0499 -14.8136 -7.5081 -3799.5177 -1584.0561 -1079.2455 -250.2894 -94.9427 -264.8623 -64.0424 -34.3124 -20.9857 -1008.0059 -766.9384 -394.5790 -64.5109 -52.6669 -21.7602 0 -1162.2074684 4.505E-9 3.041E-5 1.4870412,2.8583273,-4.3453685,-1.8177574,4.2176731,-1.1283926 C01 [X(C11H18N2O3S1)] -0.4764389 -0.6084007 -0.6078839 @ -0.000018021 0.000035539 -0.000077442 0.000038742 0.000036568 -0.000039066 0.000003348 0.000013269 0.000045606 0.000028200 -0.000015246 0.000018162 -0.000002770 0.000017894 -0.000008404 0.000089301 -0.000059615 0.000060510 0.000004087 -0.000076912 -0.000004162 0.000009823 0.000111489 -0.000009282 -0.000013667 -0.000026599 -0.000004234 0.000008148 -0.000029143 0.000035792 -0.000038179 -0.000038257 0.000072779 -0.000043934 0.000054360 -0.000067687 0.000007747 0.000024773 0.000030866 0.000018369 -0.000042652 -0.000020984 -0.000072628 0.000070409 -0.000033933 -0.000011466 -0.000000998 0.000056584 -0.000018756 -0.000020254 -0.000034106 0.000010817 0.000001958 -0.000001070 0.000005332 -0.000015993 -0.000019056 0.000008344 -0.000012234 0.000004130 0.000004070 0.000003310 0.000018559 -0.000010990 0.000000402 0.000003781 0.000006066 -0.000013172 0.000018979 0.000000841 0.000011984 0.000004124 0.000000520 -0.000007962 -0.000020935 -0.000000306 -0.000000535 -0.000002402 0.000003020 -0.000010847 -0.000000274 -0.000004205 0.000016956 0.000004096 0.000001041 0.000005141 0.000006465 0.000000625 0.000006480 -0.000003723 -0.000000327 0.000009519 -0.000001430 -0.000015723 -0.000021088 -0.000026798 -0.000012095 -0.000015699 0.000001979 0.000010539 0.000003948 -0.000008000 0.000004087 -0.000016792 0.000000574 240.19429999999988 AuxInfo=1/0/N:17,13,14,16,8,10,9,11,12,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s5s7;s3s6s7;s9;s9;s4s5s6;s1;s16;s8;s8;s9;s10;s10;s13;s13;s13;s14;s14;s14;s5;s6;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000052202 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19429999999988 0 1 AuxInfo=1/0/N:17,13,14,16,8,10,9,11,12,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s5s7;s3s6s7;s9;s9;s4s5s6;s1;s16;s8;s8;s9;s10;s10;s13;s13;s13;s14;s14;s14;s5;s6;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30510.inp" -scrdir="/scratch/" chk=000052202-Freq.chk nprocshared=8 mem=31GB #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 000052202 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 32 16 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 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000309 0.000072 0.089492 0.029147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.568322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1437.5506273866 214 492 214 69 69 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:17,13,14,16,8,10,9,11,12,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s5s7;s3s6s7;s9;s9;s4s5s6;s1;s16;s8;s8;s9;s10;s10;s13;s13;s13;s14;s14;s14;s5;s6;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.276871 0.000000 4.677892 4.876845 0.000000 6.661327 4.645920 4.645630 0.000000 4.651085 2.308588 4.101097 2.339446 0.000000 5.226110 4.105351 2.309306 2.337873 2.360090 0.000000 2.970628 2.458177 2.455497 4.246211 2.518333 2.523159 0.000000 3.266373 3.001976 2.993340 5.470495 3.709665 3.691971 1.565115 0.000000 4.748903 3.653834 3.677445 5.613256 4.107993 4.080400 2.708102 1.558019 0.000000 1.880877 3.091534 2.964732 5.133160 3.475713 3.454999 1.594745 2.578958 4.051351 0.000000 3.426289 1.255797 3.772748 3.667040 1.414233 2.853135 1.535088 2.556561 3.254468 2.517809 0.000000 4.221399 3.775226 1.259277 3.657263 2.844481 1.406566 1.540333 2.551031 3.257044 2.455969 2.596380 0.000000 5.839767 4.770895 3.264104 5.368792 4.498901 3.742023 3.333559 2.612107 1.549095 4.735921 4.044063 3.129808 0.000000 5.295609 3.217106 4.803113 5.390017 3.788532 4.486616 3.331749 2.613477 1.548863 4.763234 3.127201 4.054588 2.545743 0.000000 5.492050 3.635901 3.638281 1.255803 1.403464 1.407344 2.990578 4.243617 4.529363 3.950240 2.530796 2.524047 4.441972 4.458398 0.000000 1.906102 4.860966 4.867550 7.983192 6.127561 6.152264 3.913620 3.646774 5.074447 2.902669 4.861871 4.882951 6.044352 6.015246 6.761193 0.000000 2.801526 5.763274 6.398147 9.330104 7.343206 7.615322 5.286144 4.898598 6.210987 4.281190 6.026380 6.375254 7.323652 7.013762 8.116711 1.535111 0.000000 2.718707 2.688612 3.974887 6.115306 4.074973 4.547565 2.140682 1.106893 2.182655 2.726232 2.723752 3.464759 3.543485 2.830856 4.889155 3.197108 4.215971 0.000000 3.429152 4.000112 2.662564 6.103546 4.558187 4.048439 2.150967 1.107437 2.173039 2.707963 3.475562 2.712191 2.816355 3.538024 4.880876 3.251042 4.584913 1.792925 0.000000 5.071656 4.385694 4.400127 6.724843 5.160208 5.130237 3.562201 2.110856 1.111613 4.681572 4.185889 4.184827 2.149854 2.148975 5.633848 5.069531 6.038286 2.406224 2.395498 0.000000 2.450750 4.127645 2.521995 5.669165 4.311215 3.697049 2.192662 2.869448 4.325158 1.103196 3.454134 2.522360 4.785999 5.320395 4.512275 2.716328 4.212213 3.199979 2.554504 4.847796 0.000000 2.433559 3.293533 3.407453 4.716176 3.269854 3.374321 2.222762 3.531235 4.896987 1.103867 2.673349 2.769798 5.475423 5.425852 3.667001 3.718730 4.980136 3.686981 3.752159 5.639004 1.792681 0.000000 6.813089 5.539068 4.303070 6.033849 5.299264 4.655070 4.380412 3.549037 2.189931 5.810623 4.924711 4.196852 1.105799 2.792990 5.236613 6.966125 8.164068 4.347141 3.764326 2.447720 5.875892 6.553539 0.000000 5.872150 5.395434 2.812982 5.872796 5.109003 3.938868 3.546885 2.811638 2.212896 4.705021 4.591271 3.115545 1.104542 3.521103 4.916416 5.782960 7.106748 3.810667 2.569305 2.544747 4.498469 5.497974 1.792235 0.000000 6.007424 4.616678 3.003026 4.359777 3.830018 2.895105 3.182328 2.997040 2.211381 4.665550 3.708628 2.662429 1.106440 2.800329 3.541095 6.464710 7.826022 3.986382 3.343302 3.090196 4.793989 5.209943 1.777663 1.785650 0.000000 4.890732 2.758288 5.405485 5.891213 3.976336 5.093293 3.530092 2.806055 2.211521 4.738693 3.103330 4.588165 3.520015 1.104035 4.926462 5.723417 6.540367 2.578735 3.804001 2.549211 5.424355 5.397081 3.818749 4.389671 3.816290 0.000000 6.340840 4.252340 5.583872 6.066544 4.710334 5.291441 4.381348 3.547461 2.188053 5.833263 4.196478 4.941878 2.799030 1.105878 5.262308 6.933406 7.873482 3.773092 4.335626 2.438479 6.325137 6.513484 2.590576 3.819339 3.153820 1.793193 0.000000 5.485551 2.958319 4.663720 4.390551 2.955144 3.831876 3.194354 3.009148 2.213383 4.709331 2.670692 3.732829 2.794768 1.106469 3.569289 6.451482 7.545569 3.368069 3.991093 3.090261 5.351616 5.172619 3.131700 3.818106 2.593429 1.784938 1.777043 0.000000 5.218867 2.496986 5.125485 2.537074 1.025653 3.279402 3.439678 4.526692 4.818303 4.285717 2.084421 3.869729 5.291201 4.204599 2.066001 6.838504 7.942895 4.737696 5.453074 5.835039 5.204879 3.981673 5.986290 6.000337 4.619018 4.249997 5.044801 3.298327 0.000000 6.089921 5.129279 2.505107 2.531559 3.278126 1.025543 3.446675 4.506461 4.786708 4.252300 3.878211 2.081880 4.151679 5.276222 2.068560 6.875163 8.375339 5.439059 4.705198 5.798395 4.299914 4.123013 4.980373 4.202535 3.235899 5.982885 5.975397 4.617890 4.109382 0.000000 2.477606 5.493308 4.651702 8.047365 6.420653 6.119783 4.189926 4.156442 5.622495 2.975714 5.290775 4.862460 6.370767 6.685533 6.864897 1.103797 2.193057 3.956318 3.588685 5.701297 2.446958 3.647783 7.347379 5.963867 6.710034 6.523158 7.620613 7.029828 7.197786 6.722473 0.000000 2.482632 4.820157 4.488137 7.887320 6.053143 5.939553 3.669343 3.006381 4.284491 3.082901 4.753515 4.590925 5.231168 5.359021 6.637750 1.102442 2.193147 2.635690 2.461996 4.139986 2.829517 4.087833 6.085429 4.931727 5.786796 5.158448 6.189487 5.917605 6.820025 6.644379 1.799936 0.000000 2.991291 5.498329 6.830807 9.462815 7.334111 7.873264 5.415339 4.867392 6.034108 4.637466 5.961405 6.668987 7.300699 6.658950 8.247438 2.192594 1.104502 4.000800 4.734335 5.778182 4.771740 5.375184 8.058240 7.219548 7.854876 6.052125 7.461568 7.264133 7.845960 8.707791 3.114212 2.546811 0.000000 2.989702 6.096363 6.937025 9.596965 7.640219 8.009247 5.778974 5.645751 7.041119 4.567947 6.397232 6.857031 8.149846 7.760810 8.431218 2.192074 1.104341 4.966182 5.401162 6.974602 4.555815 5.051993 9.042042 7.953995 8.552815 7.245109 8.678935 8.191155 8.176935 8.766678 2.542752 3.113410 1.788911 0.000000 3.800558 6.725991 6.836443 10.151722 8.235013 8.298651 6.028795 5.490231 6.715043 5.075000 6.915907 6.989848 7.732624 7.652021 8.924016 2.176892 1.105600 4.896440 4.996689 6.409832 4.812212 5.829618 8.523193 7.393708 8.326491 7.244346 8.438801 8.263759 8.891526 8.992669 2.544629 2.541857 1.787787 1.788445 0.000000 C11H18N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:17,13,14,16,8,10,9,11,12,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s5s7;s3s6s7;s9;s9;s4s5s6;s1;s16;s8;s8;s9;s10;s10;s13;s13;s13;s14;s14;s14;s5;s6;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5869586 0.2821484 0.2598087 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= 10153 NPrTT= 50496 LenC2= 9264 LenP2D= 29876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.14D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1161.67521761511 -1161.78719192462 -0.111974309501 -1161.97457043019 -0.187378505570 -1160.78931844067 1.185251989515 -1162.12272462858 -1.333406187913 -1162.17756137468 -0.054836746098 -1162.20586470871 -0.028303334033 -1162.20742948583 -0.001564777120 -1162.20746274749 -0.000033261653 -1162.20746140337 0.000001344120 -1162.20745841393 0.000002989437 -1162.20746237312 -0.000003959191 -1162.20746234705 0.000000026070 -1162.20746238940 -0.000000042346 -1162.20746239193 -0.000000002529 -1162.20746239231 -0.000000000386 -1162.20746239233 -0.000000000023 -1162.20746239 17 1.157492117215e+03 -5.603977698859e+03 1.846727491865e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754955. IVT= 159360 IEndB= 159360 NGot= 4160749568 MDV= 3895963694 LenX= 3895963694 LenY= 3895917457 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605923. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 3.36D+02 8.00D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 1.40D+02 2.34D+00. 105 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 5.83D-01 1.08D-01. 105 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 4.51D-04 2.34D-03. 66 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 6.27D-08 1.92D-05. 7 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 5.11D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 1.46D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.813 -17.561 134.480 2.137 6.211 141.901 354.200 -56.863 220.211 13.543 26.522 288.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1875.100S 2017-05-18T18:20:26.000+02:00 -88.08306 -18.77893 -18.77733 -18.77354 -14.07744 -14.07478 -10.07522 -10.04605 -10.04216 -9.96708 -9.94992 -9.93249 -9.91375 -9.91177 -9.89998 -9.88561 -9.88402 -7.68364 -5.70720 -5.70227 -5.69241 -1.01673 -0.98937 -0.98629 -0.90184 -0.86528 -0.78076 -0.73471 -0.71882 -0.67094 -0.64507 -0.62321 -0.61828 -0.61413 -0.59588 -0.54894 -0.53977 -0.52653 -0.49847 -0.47043 -0.45694 -0.42560 -0.41648 -0.41194 -0.40998 -0.40766 -0.39892 -0.39446 -0.39085 -0.38326 -0.37492 -0.37049 -0.36170 -0.34349 -0.33761 -0.33470 -0.32399 -0.32135 -0.31677 -0.29469 -0.29166 -0.28053 -0.27776 -0.27104 -0.26899 -0.26670 -0.25169 -0.22813 -0.19518 -0.10040 -0.06778 -0.01476 0.00004 0.02342 0.03763 0.05932 0.06833 0.07660 0.08941 0.09833 0.10483 0.10808 0.11571 0.11676 0.12508 0.12645 0.13415 0.13890 0.15133 0.15232 0.15660 0.16097 0.16897 0.17155 0.17388 0.17455 0.18638 0.18870 0.19231 0.19960 0.21278 0.21849 0.22270 0.22592 0.25225 0.26171 0.26630 0.26977 0.27459 0.27890 0.28559 0.29426 0.29670 0.29825 0.30313 0.30511 0.32723 0.33829 0.34973 0.35709 0.36564 0.37166 0.39235 0.41032 0.41783 0.42399 0.42824 0.44209 0.45236 0.46421 0.47034 0.47644 0.48756 0.49098 0.50017 0.51821 0.52353 0.53647 0.55053 0.56131 0.57073 0.58919 0.60191 0.62751 0.64697 0.66489 0.69205 0.70908 0.74198 0.74827 0.75932 0.77758 0.80080 0.80854 0.81181 0.82657 0.85027 0.85566 0.87628 0.88781 0.89451 0.89710 0.91593 0.92714 0.96323 0.97903 0.98409 1.00039 1.00698 1.03381 1.05006 1.06080 1.06663 1.07787 1.11382 1.12901 1.14647 1.15323 1.16611 1.17026 1.20329 1.21836 1.24235 1.24995 1.28426 1.31279 1.39034 1.41185 1.42485 1.46990 1.61539 1.73964 1.78825 5.16155 5.17894 5.28395 7.43509 22.31282 22.40486 22.48402 22.50563 22.52239 22.60088 22.61422 22.62684 22.64163 22.66074 22.69570 31.43201 31.46418 41.50124 41.54671 41.57465 191.67575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O 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 H H 0.214413 -0.195102 -0.216600 -0.221139 -0.381035 -0.374345 0.113625 -0.438370 -0.045355 -0.779120 0.176285 0.151801 -0.697606 -0.698969 0.144161 -0.588357 -0.653901 0.252274 0.217265 0.196482 0.301768 0.273906 0.213911 0.233222 0.208274 0.239995 0.212546 0.206875 0.366911 0.366975 0.251557 0.260415 0.231866 0.232237 0.223135 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N N C C C C C C C C C C C 0.214413 -0.195102 -0.216600 -0.221139 -0.014124 -0.007370 0.113625 0.031170 0.151127 -0.203446 0.176285 0.151801 -0.042201 -0.039552 0.144161 -0.076386 0.033337 0.00000 -6.14061530e-01 5.86294117e-01 4.96245601e-01 2.06813195e+02 -1.75610398e+01 1.34479510e+02 2.13664268e+00 6.21116525e+00 1.41901232e+02 -16.0232 -7.0539 0.0016 0.0020 0.0022 3.6891 29.6992 33.3144 43.9417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4997 32.7475 43.7807 48.1436 58.4770 107.9095 123.3196 140.4986 151.2836 162.7194 175.7187 198.8480 219.5793 236.3386 248.2203 260.5999 277.6673 304.1215 351.5514 355.5335 369.7327 382.3607 386.4556 459.6047 481.0330 539.0067 586.7587 616.5066 618.0844 638.7320 676.0444 691.7221 729.6009 743.8750 763.6128 784.6539 790.6831 792.4678 824.3204 873.8073 914.5691 940.3136 960.1095 979.1396 993.5565 995.0264 1009.0999 1026.9751 1041.5371 1070.5771 1115.6728 1136.2798 1180.7249 1202.4755 1230.5871 1237.4567 1259.7405 1277.4348 1288.9057 1298.0826 1315.4043 1333.9753 1359.1246 1366.2807 1373.9745 1375.5089 1382.2214 1397.7772 1399.8014 1428.2949 1450.7578 1461.4362 1461.6218 1469.7525 1478.7210 1480.5377 1483.9839 1492.2940 1611.5415 1648.0109 1676.4520 2952.9594 2973.1645 2976.9212 2987.4016 2988.8629 3016.1281 3018.3669 3053.5756 3058.3013 3065.4714 3078.4338 3081.5178 3082.0212 3087.2853 3094.8248 3105.1378 3516.5485 3518.1979 6.4659 2.8583 3.9565 2.0435 3.6090 5.4602 3.8429 5.1141 8.2315 11.9449 4.7991 4.0225 3.2074 1.1181 1.4624 1.7118 1.1435 2.7056 4.4292 10.1347 2.7771 4.0120 2.1962 5.4056 9.1742 3.0253 7.5227 4.0899 5.5295 3.5402 2.5342 3.6485 4.8589 3.2685 2.1775 2.2203 1.6758 1.2530 2.1782 1.6932 1.2234 4.7470 1.4531 2.4748 2.4689 2.0398 2.3909 1.2103 2.5956 2.2655 1.7594 2.3685 2.3878 2.0075 1.4069 1.2509 1.2314 1.2583 2.8573 1.3887 1.7452 1.6029 1.3301 6.8524 1.9038 1.5405 1.2130 1.2027 1.2096 1.0912 1.0866 1.0873 1.0495 1.0387 1.0536 1.0525 1.0479 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