Gaussian 09 GINC-KIMIK2154 CBGUSER 000151149 EM64L-G09RevD.01 2-Sep-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 248.12379999999996 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(13,14)/CRV:1.3,7.1,13.1,14.1/rA:28SOOOOOO1OO1O1CCCCCC3HHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4216.inp" -scrdir="/scratch/" chk=000151149.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151149 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 32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 11 11 11 12 12 13 13 14 14 15 15 16 5 8 9 10 11 23 12 24 13 25 15 14 27 16 28 12 13 17 14 18 15 19 16 20 21 22 26 1.6328 1.6313 1.4511 1.451 1.4315 0.9721 1.4328 0.9713 1.435 0.9725 1.4251 1.4235 0.9726 1.2271 0.9859 1.5387 1.5358 1.0967 1.5347 1.0967 1.5249 1.0955 1.5149 1.0955 1.0958 1.0947 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 9 11 12 13 1 14 1 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 6 6 6 12 12 16 5 5 5 13 13 21 7 7 14 1 1 1 1 1 1 2 3 4 5 6 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 8 9 10 9 10 10 23 24 25 15 27 28 12 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 12 16 20 16 20 20 13 21 22 21 22 22 14 26 26 103.5945 107.4213 109.0181 107.529 107.9038 120.15 108.0466 108.4236 107.9313 119.6512 107.4654 115.3078 109.9501 107.2524 106.6667 115.472 107.9848 109.1752 107.2525 109.6858 106.5884 116.9628 107.8428 108.0385 107.8788 107.0041 107.2629 114.0422 111.5648 108.7711 107.9402 107.6695 109.1388 113.8765 110.4589 107.6481 108.8429 108.279 108.9659 110.6675 110.9644 109.0628 124.2686 120.2813 115.4412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 5 9 10 23 23 23 24 24 24 25 25 25 1 1 1 27 27 27 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 3 3 3 11 11 11 18 18 18 4 4 4 11 11 11 19 19 19 6 6 12 12 20 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 8 8 8 11 11 11 12 12 12 13 13 13 15 15 15 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 28 28 28 12 13 17 11 14 18 11 15 19 13 21 22 12 16 20 3 14 18 3 14 18 3 14 18 4 15 19 4 15 19 4 15 19 6 16 20 6 16 20 6 16 20 5 21 22 5 21 22 5 21 22 7 26 7 26 7 26 -173.6237 -60.005 71.6745 -47.6717 -161.2128 67.8242 -69.674 56.6114 173.4828 -63.9559 64.0217 -179.2514 -60.5802 62.5333 179.1106 -179.9977 -59.635 58.8691 -171.5678 65.0888 -51.4848 68.7019 -54.9216 -176.8408 -52.7918 -176.4153 61.6655 -175.2821 61.0944 -60.8249 172.3409 53.6309 -70.0928 -64.7241 176.5659 52.8422 57.13 -61.58 174.6963 174.9428 -65.5711 55.6943 -62.6854 56.8007 178.066 59.1319 178.618 -60.1167 59.3545 -59.5226 179.2559 178.5611 59.684 -61.5375 -56.2204 -175.0975 63.681 4.0405 -174.871 -115.5988 65.4897 121.5845 -57.3269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6615 LenP2D= 21418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.36D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00127 0.00264 0.00433 0.00597 0.00839 0.01091 0.01336 0.01761 0.01900 0.03075 0.03986 0.04217 0.04522 0.04895 0.05025 0.05526 0.05741 0.05872 0.06142 0.06378 0.06937 0.07601 0.07848 0.08009 0.08666 0.09378 0.11540 0.13234 0.14699 0.14900 0.15580 0.16026 0.16187 0.16545 0.17042 0.17483 0.18086 0.18726 0.19209 0.19352 0.20220 0.21003 0.21669 0.22821 0.23937 0.25860 0.27311 0.29073 0.30100 0.31347 0.31819 0.33101 0.33250 0.33854 0.34072 0.34164 0.34200 0.34255 0.34511 0.35497 0.38509 0.40138 0.41915 0.42354 0.43301 0.45935 0.48219 0.52534 0.53139 0.53585 0.53653 0.60062 0.66989 0.92035 0.93533 1.08713 2.85255 RFO step: Lambda=-4.51625681D-08. 1 2 3 0.00211391 0.00000194 0.00000000 0.00000131 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.59963 3.33364 3.00816 3.05135 2.80295 1.87663 2.76410 1.88999 2.77238 1.94897 2.77490 2.76487 1.89846 2.37829 2.01986 2.96299 2.93526 2.08990 2.94387 2.09642 2.91634 2.09957 2.89958 2.09621 2.09683 2.09114 2.08852 1.75203 1.83443 1.85911 1.90002 1.93632 2.13843 1.91633 1.85161 1.96179 1.97244 1.87394 1.81888 1.88138 1.90336 1.80893 2.00328 1.91581 1.93994 1.91764 1.82731 1.92037 1.98217 1.90800 1.90680 1.96507 1.93281 1.83516 1.94032 1.89422 1.89151 1.94328 1.88149 1.91049 1.97022 1.88423 1.87239 1.93785 1.93290 1.81961 1.93532 1.93082 1.90402 2.07889 2.15472 2.04928 1.43543 -2.87642 -0.58360 -0.87226 -2.79270 1.08796 -1.58987 0.59544 2.66309 0.44856 2.58313 -1.65302 -0.42254 1.76191 -2.48177 -1.50589 0.65215 2.69771 2.30652 0.13653 -1.89473 -0.52660 -2.56643 1.58246 -2.65107 1.59229 -0.54201 1.43249 -0.60734 -2.74164 -2.76603 1.33681 -0.74192 -0.65357 -2.83391 1.37054 1.53351 -0.64684 -2.72557 -2.91387 -0.79481 1.27180 -0.82196 1.29710 -2.91947 1.31300 -2.85112 -0.78451 1.21170 -0.94496 -3.05993 -2.87314 1.25339 -0.86158 -0.79278 -2.94943 1.21878 -0.06799 3.09855 -2.22167 0.94487 1.98801 -1.12863 -0.00007 -0.00001 0.00007 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00036 0.00003 -0.00012 0.00006 0.00001 -0.00005 0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00015 -0.00002 0.00005 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00008 0.00003 0.00000 0.00002 0.00001 0.00001 0.00014 -0.00009 -0.00004 -0.00004 0.00003 0.00002 0.00001 0.00004 -0.00004 0.00003 -0.00029 0.00003 0.00011 -0.00002 0.00001 -0.00005 -0.00008 0.00006 -0.00001 0.00009 -0.00013 0.00003 -0.00003 -0.00006 0.00006 -0.00007 -0.00005 0.00004 0.00008 0.00004 0.00001 0.00001 0.00011 -0.00014 -0.00004 0.00008 -0.00004 0.00001 -0.00001 0.00006 -0.00009 0.00001 0.00003 -0.00004 0.00018 0.00018 0.00025 -0.00009 -0.00024 -0.00020 -0.00038 -0.00028 -0.00033 -0.00002 -0.00015 -0.00014 -0.00067 -0.00074 -0.00065 0.00002 0.00003 -0.00010 0.00087 0.00069 0.00072 0.00022 0.00027 0.00038 0.00005 0.00010 0.00021 0.00019 0.00025 0.00036 0.00073 0.00074 0.00064 0.00086 0.00087 0.00077 0.00074 0.00074 0.00065 -0.00121 -0.00108 -0.00116 -0.00122 -0.00109 -0.00117 -0.00129 -0.00116 -0.00124 -0.00021 -0.00021 -0.00012 -0.00028 -0.00027 -0.00019 -0.00021 -0.00020 -0.00011 -0.00049 -0.00066 -0.00062 -0.00080 -0.00049 -0.00066 -0.00017 0.00005 0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00001 0.00000 -0.00010 -0.00001 0.00006 0.00001 -0.00005 -0.00002 0.00005 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00013 0.00017 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00007 -0.00020 -0.00012 0.00004 -0.00006 0.00007 0.00006 -0.00007 0.00009 -0.00005 -0.00011 -0.00005 -0.00003 0.00001 0.00000 0.00007 -0.00001 0.00007 0.00007 -0.00012 -0.00013 0.00008 0.00002 -0.00001 0.00003 0.00005 -0.00001 -0.00001 -0.00005 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00007 0.00003 -0.00001 -0.00002 0.00060 0.00060 0.00067 -0.00057 -0.00070 -0.00065 -0.00002 0.00017 0.00004 -0.00028 -0.00033 -0.00035 -0.00173 -0.00179 -0.00179 0.00006 0.00003 0.00012 0.00030 0.00029 0.00030 -0.00013 -0.00006 -0.00010 -0.00032 -0.00024 -0.00029 -0.00020 -0.00013 -0.00017 0.00119 0.00114 0.00114 0.00139 0.00134 0.00133 0.00131 0.00125 0.00125 -0.00045 -0.00043 -0.00050 -0.00053 -0.00051 -0.00058 -0.00045 -0.00042 -0.00049 -0.00018 -0.00017 -0.00022 -0.00012 -0.00011 -0.00017 -0.00008 -0.00007 -0.00013 -0.00018 -0.00015 -0.00018 -0.00016 -0.00013 -0.00010 -0.00018 0.00041 0.00006 -0.00012 0.00004 0.00000 -0.00009 0.00002 0.00001 -0.00002 -0.00006 -0.00003 -0.00001 0.00002 0.00005 -0.00002 0.00011 0.00003 -0.00002 -0.00004 0.00002 -0.00006 -0.00006 0.00004 0.00001 0.00001 0.00002 -0.00013 0.00031 -0.00010 -0.00005 -0.00005 0.00000 0.00000 -0.00006 -0.00016 -0.00016 0.00008 -0.00035 0.00011 0.00017 -0.00009 0.00010 -0.00009 -0.00019 0.00001 -0.00004 0.00010 -0.00014 0.00010 -0.00003 0.00002 0.00013 -0.00019 -0.00018 0.00013 0.00011 0.00003 0.00004 0.00006 0.00010 -0.00016 -0.00008 0.00005 -0.00002 0.00000 -0.00003 0.00004 -0.00002 0.00004 0.00002 -0.00006 0.00078 0.00078 0.00092 -0.00066 -0.00094 -0.00085 -0.00039 -0.00010 -0.00029 -0.00030 -0.00048 -0.00049 -0.00240 -0.00253 -0.00245 0.00008 0.00006 0.00002 0.00116 0.00098 0.00103 0.00009 0.00022 0.00028 -0.00027 -0.00014 -0.00008 -0.00001 0.00012 0.00018 0.00193 0.00188 0.00178 0.00225 0.00221 0.00210 0.00204 0.00200 0.00189 -0.00166 -0.00151 -0.00166 -0.00175 -0.00160 -0.00175 -0.00174 -0.00159 -0.00173 -0.00039 -0.00037 -0.00034 -0.00040 -0.00038 -0.00036 -0.00029 -0.00027 -0.00024 -0.00067 -0.00082 -0.00081 -0.00095 -0.00062 -0.00077 3.59944 3.33405 3.00822 3.05123 2.80299 1.87662 2.76401 1.89001 2.77240 1.94895 2.77484 2.76484 1.89844 2.37831 2.01991 2.96296 2.93538 2.08993 2.94385 2.09638 2.91636 2.09951 2.89953 2.09625 2.09684 2.09115 2.08855 1.75190 1.83474 1.85902 1.89997 1.93627 2.13843 1.91633 1.85155 1.96163 1.97228 1.87402 1.81853 1.88149 1.90353 1.80884 2.00337 1.91571 1.93975 1.91765 1.82727 1.92047 1.98203 1.90810 1.90677 1.96508 1.93294 1.83497 1.94015 1.89435 1.89161 1.94331 1.88154 1.91056 1.97032 1.88408 1.87231 1.93789 1.93288 1.81961 1.93529 1.93086 1.90399 2.07893 2.15474 2.04923 1.43621 -2.87564 -0.58268 -0.87292 -2.79364 1.08711 -1.59027 0.59534 2.66280 0.44826 2.58265 -1.65351 -0.42494 1.75939 -2.48422 -1.50581 0.65221 2.69773 2.30768 0.13752 -1.89370 -0.52651 -2.56621 1.58274 -2.65134 1.59215 -0.54209 1.43249 -0.60722 -2.74145 -2.76411 1.33869 -0.74015 -0.65131 -2.83171 1.37264 1.53555 -0.64484 -2.72367 -2.91553 -0.79632 1.27015 -0.82371 1.29550 -2.92122 1.31126 -2.85271 -0.78624 1.21131 -0.94533 -3.06027 -2.87354 1.25301 -0.86193 -0.79307 -2.94970 1.21854 -0.06866 3.09773 -2.22247 0.94392 1.98739 -1.12940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.008170 0.002114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.019187e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 11 11 11 12 12 13 13 14 14 15 15 16 5 8 9 10 11 23 12 24 13 25 15 14 27 16 28 12 13 17 14 18 15 19 16 20 21 22 26 1.9048 1.7641 1.5918 1.6147 1.4833 0.9931 1.4627 1.0001 1.4671 1.0314 1.4684 1.4631 1.0046 1.2585 1.0689 1.5679 1.5533 1.1059 1.5578 1.1094 1.5433 1.111 1.5344 1.1093 1.1096 1.1066 1.1052 -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 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 5 5 5 8 8 9 11 12 13 1 14 1 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 6 6 6 12 12 16 5 5 5 13 13 21 7 7 14 1 1 1 1 1 1 2 3 4 5 6 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 8 9 10 9 10 10 23 24 25 15 27 28 12 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 12 16 20 16 20 20 13 21 22 21 22 22 14 26 26 100.3838 105.1049 106.5194 108.863 110.9429 122.523 109.7975 106.0896 112.4021 113.0124 107.3689 104.2143 107.7954 109.0545 103.6443 114.7793 109.7676 111.1506 109.8727 104.6973 110.0293 113.57 109.3202 109.2518 112.59 110.7418 105.1468 111.1724 108.5311 108.3753 111.3419 107.8017 109.4632 112.8852 107.9585 107.2802 111.0304 110.7469 104.256 110.8855 110.6281 109.0921 119.1119 123.4562 117.4153 -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 = -0.0001|-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 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 8 9 10 5 9 10 23 23 23 24 24 24 25 25 25 1 1 1 27 27 27 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 3 3 3 11 11 11 18 18 18 4 4 4 11 11 11 19 19 19 6 6 12 12 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 5 5 5 8 8 8 11 11 11 12 12 12 13 13 13 15 15 15 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 15 15 15 28 28 28 12 13 17 11 14 18 11 15 19 13 21 22 12 16 20 3 14 18 3 14 18 3 14 18 4 15 19 4 15 19 4 15 19 6 16 20 6 16 20 6 16 20 5 21 22 5 21 22 5 21 22 7 26 7 26 7 82.2441 -164.8069 -33.4381 -49.9768 -160.0101 62.3354 -91.093 34.1163 152.584 25.7006 148.0025 -94.7112 -24.2097 100.9502 -142.1949 -86.2812 37.3654 154.5674 132.1537 7.8226 -108.5601 -30.1721 -147.0457 90.668 -151.8951 91.2313 -31.055 82.0758 -34.7978 -157.0841 -158.4819 76.5934 -42.5092 -37.4466 -162.3713 78.5261 87.8637 -37.061 -156.1636 -166.9525 -45.5393 72.869 -47.0947 74.3185 -167.2733 75.2294 -163.3574 -44.9491 69.425 -54.1422 -175.3211 -164.6186 71.8142 -49.3647 -45.4228 -168.99 69.8311 -3.8956 177.5339 -127.2921 54.1373 113.9045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.12379999999996 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(13,14)/CRV:1.3,7.1,13.1,14.1/rA:28SOOOOOO1OO1O1CCCCCC3HHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372059 0.000000 6.674155 2.891064 0.000000 4.286742 3.633130 3.477684 0.000000 1.632840 4.182898 5.108633 2.756542 0.000000 8.067484 3.538812 3.650307 4.698396 6.710204 0.000000 8.387246 3.082840 4.146883 6.046515 7.215967 2.661319 0.000000 1.631298 6.637867 7.439907 5.019839 2.565049 9.265654 9.706236 0.000000 1.451088 5.287938 6.914271 5.160603 2.488091 8.394473 8.248916 2.488515 0.000000 1.451029 5.926410 7.409220 4.597651 2.513127 8.214848 8.765482 2.494390 2.515205 0.000000 5.206819 1.431504 2.393396 2.402367 3.792784 3.023856 3.697511 6.353881 5.507610 5.627894 0.000000 6.532530 2.433109 1.432798 3.022370 4.999577 2.393191 3.495680 7.502634 6.881843 7.006965 1.538729 0.000000 3.952197 2.389997 2.895966 1.435036 2.399978 4.454347 5.166331 4.921842 4.442954 4.531096 1.535833 2.599842 0.000000 7.821619 2.996806 2.426845 4.455261 6.367407 1.423489 2.427809 8.909047 8.050381 8.217495 2.619988 1.534676 3.995100 0.000000 2.645665 2.866221 4.298534 2.380000 1.425118 5.460698 5.852738 3.918769 3.069543 3.201177 2.567537 3.959411 1.524865 5.184755 0.000000 8.078226 2.759357 3.018731 5.372238 6.756130 2.372825 1.227137 9.261119 8.035349 8.572462 3.133113 2.555817 4.544286 1.514895 5.486077 0.000000 5.377654 2.037768 3.332568 2.619617 4.105682 2.713695 3.776150 6.640626 5.780447 5.514000 1.096708 2.147686 2.160563 2.863753 2.824180 3.478880 0.000000 6.713999 3.360153 2.037894 2.702363 5.142872 2.611749 4.374193 7.572648 7.275726 7.072236 2.145858 1.096743 2.840084 2.144870 4.265771 3.475955 2.452636 0.000000 4.176328 2.746357 2.551948 2.047575 2.608451 5.023637 5.499529 4.892004 4.536168 5.036769 2.189930 2.831850 1.095521 4.273772 2.144874 4.723937 3.081696 3.152622 0.000000 8.688037 3.985249 2.659658 5.082436 7.170611 2.061296 3.109426 9.670179 8.956463 9.127914 3.547919 2.174997 4.772073 1.095487 6.083606 2.121614 3.853490 2.483818 4.903407 0.000000 2.870971 3.224028 4.929843 2.634785 2.052173 5.354319 5.937324 4.296181 3.434377 2.898023 2.829277 4.287671 2.169231 5.368390 1.095823 5.732702 2.644375 4.491052 3.061492 6.328293 0.000000 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.39696 -18.84231 -18.83279 -18.80321 -18.80049 -18.79095 -18.79048 -18.78672 -18.78528 -18.78356 -10.00463 -9.98899 -9.98841 -9.98789 -9.98634 -9.98579 -7.99538 -6.01375 -6.01313 -6.01249 -1.16299 -1.02211 -1.01180 -1.00886 -1.00477 -0.99896 -0.98046 -0.97182 -0.96767 -0.75262 -0.73655 -0.69619 -0.65422 -0.62179 -0.59586 -0.57313 -0.55224 -0.51668 -0.49997 -0.49285 -0.48854 -0.47944 -0.47193 -0.46810 -0.45276 -0.44219 -0.42281 -0.40991 -0.39492 -0.38788 -0.38456 -0.37447 -0.36293 -0.34783 -0.33876 -0.32844 -0.32698 -0.31739 -0.31215 -0.30589 -0.29354 -0.28536 -0.28368 -0.27242 -0.26094 -0.25464 -0.24255 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-0.10566 0.05475 0.06884 0.04309 -0.01967 -0.17720 0.14133 0.02075 0.03236 0.06123 0.01743 0.30912 -0.06216 -0.00887 0.09985 -0.16947 0.03843 -0.08504 -0.16170 -0.03823 0.65461 -0.09729 0.32325 -0.06826 -0.19101 0.38812 -0.76673 -0.63301 -1.25511 0.63158 -0.31460 -0.39338 0.23763 0.14850 0.11869 -0.27588 0.17359 -0.20099 -0.18796 0.13810 0.03072 0.00178 -0.02442 -0.07396 0.08073 -0.04107 0.01867 0.04011 0.01964 0.10346 0.01043 -0.14490 -0.05765 -0.05178 -0.20875 0.00856 0.07923 -0.01202 0.00074 -0.01667 -0.01133 0.00031 0.09597 -0.23409 -0.13933 0.08631 -0.08928 -0.09405 -0.00245 0.00245 -0.00252 -0.00284 0.00287 -0.00031 -0.04921 -0.00356 -0.00182 -0.00821 -0.00197 -0.00127 -0.00057 0.00036 0.01206 -0.02053 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74096 1.22753 0.97463 1.00737 1.20650 0.20254 1.79708 1.79907 1.80067 0.20871 0.20801 0.20727 0.71412 0.73789 0.76013 0.44088 0.35708 0.28381 1.13231 0.85946 0.94584 0.91242 1.34223 1.09614 1.02158 0.51878 0.35149 0.20963 1.13230 0.85948 0.94509 0.90896 1.35018 1.11900 0.99187 0.53026 0.33255 0.22928 1.13230 0.85950 0.94553 0.90556 1.35279 1.10885 0.99939 0.52491 0.37419 0.19692 1.13229 0.85939 0.93119 0.94907 0.94551 1.19610 1.32040 0.19680 0.44357 0.48322 1.13228 0.85953 0.94117 0.91256 1.09851 1.34704 1.02210 0.32043 0.50780 0.28835 1.13255 0.85912 0.98361 0.84633 0.93605 1.14128 1.29105 0.32402 0.25969 0.36530 1.13237 0.85936 0.94732 0.94508 1.14934 1.03165 1.27542 0.45377 0.26974 0.50241 1.13261 0.85894 0.96993 1.00605 1.21731 1.00495 1.16683 0.45230 0.29653 0.39309 1.13259 0.85896 0.96786 1.00033 1.20916 1.23604 0.94806 0.44018 0.44049 0.26024 1.17440 0.81399 0.74556 0.56335 0.89023 0.74734 0.93749 0.02802 0.04710 0.29493 1.17439 0.81397 0.74524 0.55402 0.87406 0.96359 0.73350 -0.01320 0.24513 0.02502 1.17438 0.81399 0.74257 0.54652 0.87910 0.77037 0.92591 0.00628 0.05683 0.18566 1.17434 0.81400 0.74829 0.57069 0.92220 0.93342 0.74349 0.17975 0.06523 0.00674 1.17432 0.81412 0.74701 0.60666 0.73221 0.92463 0.96765 -0.00036 0.13839 0.18870 1.17461 0.81392 0.79895 0.44837 0.66443 0.88120 0.95267 0.16167 0.06138 0.16007 0.51677 0.21515 0.51463 0.19960 0.51577 0.21623 0.51565 0.23500 0.51754 0.24941 0.51337 0.22592 0.50122 0.17291 0.50276 0.18366 0.49809 0.16626 0.52059 0.32648 0.49328 0.14031 0.46564 0.11697 3.9572 3.5874 -1.2717 5.4906 -104.2403 -116.5590 -99.7999 -6.0824 -3.5301 5.7957 2.6261 -9.6926 7.0665 -6.0824 -3.5301 5.7957 234.7603 20.2512 -9.1669 -9.3196 122.8826 -6.3968 60.5790 -2.9561 8.1265 17.3474 -6322.7499 -766.5862 -434.1067 -232.8928 87.0249 -44.5505 5.1441 19.7926 19.5767 -1278.7211 -1243.5026 -196.2930 1.6483 2.9647 -58.6281 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 0 248.12379999999996 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(13,14)/CRV:1.3,7.1,13.1,14.1/rA:28SOOOOOO1OO1O1CCCCCC3HHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.802538 0.000000 7.294473 2.621157 0.000000 3.228321 3.754887 4.350855 0.000000 1.904840 4.291112 6.244517 3.024279 0.000000 5.244699 4.381985 3.697848 2.524740 5.182174 0.000000 7.116699 4.944271 3.935559 4.793713 6.779359 2.611904 0.000000 1.764085 5.821426 6.826290 2.533930 2.819883 4.697224 7.016176 0.000000 1.591848 7.026642 8.716794 4.699935 2.782572 6.822564 8.694325 2.731623 0.000000 1.614706 6.024451 7.295982 3.468084 2.825740 4.746803 6.265577 2.784883 2.811603 0.000000 4.961956 1.483258 2.481363 2.513106 3.837714 2.939291 3.902538 4.839097 6.371083 4.992425 0.000000 5.955335 2.465773 1.462699 2.914544 5.107545 2.495295 3.571747 5.415176 7.414289 5.964650 1.567945 0.000000 3.532270 2.473259 3.831597 1.467082 2.482815 3.224672 4.887505 3.378857 4.895214 3.876766 1.553274 2.629186 0.000000 6.271324 3.795952 2.392185 3.249304 5.821896 1.463104 2.411907 5.697788 7.828985 5.938619 2.615092 1.557828 3.491488 0.000000 2.823402 3.135990 5.029952 2.477431 1.468415 4.150322 5.442129 3.467995 4.070777 3.059928 2.554576 3.957691 1.543260 4.640591 0.000000 7.174896 4.211745 2.752668 4.457072 6.640890 2.422338 1.258537 6.883872 8.751919 6.588840 3.271423 2.576880 4.448474 1.534393 5.294333 0.000000 5.122454 2.048668 2.920679 3.020601 4.102536 2.881213 3.215779 5.267517 6.576991 4.822788 1.105929 2.203282 2.208026 2.694454 2.657907 2.868342 0.000000 5.857915 2.971358 2.117013 2.728469 5.101284 2.873785 4.490151 5.035093 7.235841 6.106785 2.200032 1.109376 2.691210 2.190251 4.203921 3.504888 3.085104 0.000000 3.845075 2.571557 4.060924 2.058777 2.611577 4.072916 5.831467 3.489016 4.977822 4.570430 2.178081 3.018522 1.111045 4.160443 2.167282 5.236882 3.078361 2.750046 0.000000 7.015384 4.603987 2.718999 3.884489 6.672055 2.110144 3.066970 6.209196 8.546889 6.756157 3.538666 2.173227 4.314963 1.109268 5.592116 2.143830 3.767679 2.403988 4.823136 0.000000 2.837384 3.742982 5.337727 2.708236 2.131152 3.851577 4.914358 3.683228 4.203607 2.458519 2.912828 4.228714 2.198591 4.554570 1.109596 5.017793 2.621523 4.637641 3.093910 5.564354 0.000000 3.714640 2.781150 5.078453 3.435533 2.044763 4.889124 5.792094 4.486899 4.740883 3.956136 2.727141 4.272971 2.193047 5.134609 1.106583 5.597835 2.750270 4.632543 2.577790 6.125675 1.805260 0.000000 5.678637 0.993067 3.145171 3.790699 4.075780 4.885412 5.797220 5.599700 6.768381 6.164985 2.045487 2.905094 2.484078 4.373051 3.206545 5.017452 2.852947 3.054209 2.143741 5.072808 4.044007 2.860783 0.000000 7.281182 1.955407 1.000141 4.586833 6.007575 4.350211 4.529706 6.967138 8.623032 7.379663 2.389583 1.987619 3.758138 3.195132 4.808431 3.455317 2.871327 2.582256 3.864596 3.668164 5.237697 4.654717 2.467149 0.000000 3.887682 3.984927 4.079905 1.031350 3.840718 1.519961 3.908322 3.253789 5.434561 3.723047 2.550952 2.632647 2.090285 2.484438 3.050753 3.654575 2.817043 2.662215 2.880911 3.137939 2.967566 3.959942 4.239905 4.496116 0.000000 8.063442 4.297985 2.470416 5.275501 7.344957 3.440481 2.083033 7.770894 9.618157 7.558963 3.701164 2.896582 5.075046 2.266596 5.961219 1.105200 3.374747 3.834578 5.738031 2.612500 5.795045 6.105425 5.124181 3.135331 4.570590 0.000000 5.562326 4.875168 4.238465 3.259261 5.590579 1.004620 1.984041 5.248979 7.146866 4.778095 3.469475 3.212595 3.851130 2.006866 4.492976 2.293574 3.083937 3.779792 4.816559 2.683210 3.961291 5.182793 5.502327 4.868432 2.261202 3.397439 0.000000 2.276063 4.970203 5.787205 1.486037 2.775511 3.715904 6.078395 1.068864 3.568460 2.945513 3.889266 4.362824 2.522678 4.644660 2.969402 5.865530 4.362619 4.004087 2.754423 5.164219 3.206928 4.021127 4.823603 5.978656 2.236512 6.731778 4.350293 0.000000 0.8641046 0.2306878 0.2075583 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= 182 182 182 183 183 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6853 LenP2D= 22217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.28D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1308.76440315545 -1308.97934334808 -0.214940192634 -1309.14035491058 -0.161011562497 -1308.03261388218 1.107741028404 -1309.34816317079 -1.315549288616 -1309.40903669692 -0.060873526127 -1309.43787115227 -0.028834455353 -1309.44270950898 -0.004838356702 -1309.44302958918 -0.000320080203 -1309.44306225243 -0.000032663255 -1309.44306686179 -0.000004609362 -1309.44316192017 -0.000095058375 -1309.44316187064 0.000000049534 -1309.44316220736 -0.000000336720 -1309.44316230795 -0.000000100593 -1309.44316233191 -0.000000023961 -1309.44316233452 -0.000000002608 -1309.44316233455 -0.000000000033 -1309.44316233456 -0.000000000012 -1309.44316233459 -0.000000000027 -1309.44316233 20 1.306868064033e+03 -5.835302684200e+03 1.845321848561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175379742. IVT= 132654 IEndB= 132654 NGot= 2818572288 MDV= 2646786979 LenX= 2646786979 LenY= 2646749674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55690104e+00 1.41141002e+00 -5.00312174e-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 16 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007406081 0.033890833 -0.023185944 0.009463977 -0.029096672 0.005119938 0.001908433 0.023542217 -0.017684181 0.000760424 0.030844136 -0.010901130 0.040586693 0.071491032 -0.029434728 -0.013512357 0.013195320 0.022514659 0.013768619 -0.026162545 0.017723180 -0.038197215 0.043543297 -0.040853112 -0.001973731 -0.135283714 -0.085856401 -0.029708994 -0.001696405 0.164344297 0.000293524 -0.003397381 0.013609690 -0.012312703 0.012881917 0.006527323 -0.005871908 0.010426949 0.006660043 -0.001121904 -0.012962551 0.009184385 0.021086324 -0.029057258 0.005027810 -0.010924765 0.009340007 -0.021302618 0.001113881 -0.005430849 0.005327839 0.000645321 0.004879829 -0.000646696 0.001443382 0.005478120 -0.004467562 0.001019184 0.011266346 -0.012362581 0.003521318 -0.003266537 0.009264014 0.002346628 -0.008071050 -0.001794472 -0.004903237 -0.003952807 -0.019189089 0.003675747 -0.013501248 -0.013864854 -0.001091325 -0.000421373 0.017985841 0.000289989 0.001539455 -0.013797536 0.011536205 -0.007932469 0.010239158 -0.001247589 0.007913400 0.001812728 0.164344297 0.030505820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1309.57907268738 -1309.57908323178 -0.000010544395 -1309.57907935765 0.000003874123 -1309.57908358823 -0.000004230577 -1309.57908367776 -0.000000089530 -1309.57908370754 -0.000000029784 -1309.57908371628 -0.000000008737 -1309.57908371676 -0.000000000478 -1309.57908371697 -0.000000000212 -1309.57908371698 -0.000000000009 -1309.57908372 10 1.304668184820e+03 -5.872909011996e+03 1.865738738776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175379742. IVT= 132654 IEndB= 132654 NGot= 2818572288 MDV= 2646786979 LenX= 2646786979 LenY= 2646749674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.338710 -18.837350 -18.834047 -18.832166 -18.815146 -18.806143 -18.800808 -18.799755 -18.799649 -18.798027 -10.043221 -10.020897 -10.017047 -10.011648 -10.009483 -9.981101 -7.927509 -5.947176 -5.946309 -5.945013 -1.036474 -1.029779 -1.007530 -0.997220 -0.973788 -0.965320 -0.936745 -0.922875 -0.916229 -0.765867 -0.731414 -0.684214 -0.638252 -0.615471 -0.593083 -0.573065 -0.542534 -0.516495 -0.513098 -0.511105 -0.498494 -0.484166 -0.465844 -0.455012 -0.440560 -0.438173 -0.434844 -0.428920 -0.414551 -0.403041 -0.390210 -0.384847 -0.369646 -0.355420 -0.352697 -0.331805 -0.319949 -0.303571 -0.297479 -0.294556 -0.286767 -0.285112 -0.277933 -0.276104 -0.268650 -0.259945 -0.257731 -0.249671 -0.144943 -0.137306 -0.079881 -0.043449 -0.027747 0.000915 0.020308 0.026940 0.047429 0.051186 0.061127 0.065493 0.075647 0.087047 0.096787 0.105296 0.109402 0.122849 0.129773 0.142556 0.152508 0.156577 0.161494 0.182569 0.194287 0.207424 0.230486 0.241767 0.259234 0.277221 0.286606 0.288781 0.298557 0.315244 0.331984 0.343616 0.350717 0.365657 0.372443 0.384660 0.394050 0.398174 0.422131 0.443901 0.453942 0.462304 0.471482 0.487888 0.511863 0.525690 0.558254 0.580577 0.585898 0.599987 0.612413 0.621060 0.627246 0.636975 0.657269 0.670042 0.683642 0.711101 0.727782 0.735228 0.739649 0.751827 0.764377 0.777347 0.792212 0.813241 0.823600 0.825261 0.834326 0.852170 0.862302 0.873569 0.906713 0.917031 0.929831 0.959453 0.960896 0.992162 1.000719 1.026628 1.045873 1.056588 1.065630 1.080272 1.116413 1.133035 1.144040 1.202736 1.239120 1.301873 1.329928 1.396000 1.411475 1.514470 1.540810 1.610509 1.627519 1.693244 1.746749 1.789981 4.990375 4.997984 5.053736 7.142450 22.340011 22.401515 22.478062 22.545504 22.566638 22.592877 41.371616 41.396074 41.411643 41.423329 41.446148 41.460326 41.487001 41.497011 41.539528 191.342424 121.098906 29.117792 29.117460 29.118246 29.118338 29.117435 29.116626 29.117989 29.117643 29.118242 15.955468 15.957867 15.958991 15.959189 15.959428 15.957290 18.410062 17.472132 17.477511 17.481097 2.481342 2.561385 2.429208 2.672076 2.547693 2.651984 2.651112 2.812587 2.874696 1.807197 1.814334 1.782508 2.586972 1.802371 1.897654 1.809571 1.613505 1.593240 1.589147 1.715475 1.485192 1.604998 1.989183 1.923887 1.947840 1.838965 2.008770 1.949193 1.885818 1.993588 1.765961 1.748327 2.293953 2.128424 2.244780 2.260283 2.209154 2.382531 2.267757 2.266265 2.289461 2.291015 2.268927 2.341517 2.396599 2.338459 2.373972 2.397505 3.585910 2.037546 3.370297 2.067996 3.311010 1.927952 1.952488 2.857359 2.106589 1.951976 1.502375 1.486589 1.740272 1.490893 1.990988 1.874474 1.626492 1.593964 2.035226 1.807203 1.860073 2.070294 1.550066 1.901995 1.938680 2.164300 2.253875 2.210951 1.945585 1.554381 1.616922 2.241990 1.886961 1.899757 1.704292 2.268082 2.047047 2.171523 2.027108 2.174704 2.056588 1.865406 2.523582 2.887942 2.295108 2.800054 2.313382 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74112 1.22727 0.97835 1.00520 1.19378 0.45534 1.79693 1.79503 1.79607 0.20814 0.20959 0.20944 0.70603 0.66925 0.68152 0.29445 0.42244 0.42038 1.13237 0.85945 0.94518 0.92431 1.22636 1.23107 0.97466 0.45194 0.45926 0.24734 1.13233 0.85949 0.94109 0.92651 1.09657 1.26423 1.08352 0.39777 0.45886 0.30963 1.13217 0.85973 0.91824 0.92228 1.19559 1.20233 1.08958 0.47588 0.46262 0.31861 1.13272 0.85900 0.97086 0.94764 1.01701 1.27862 1.00490 0.28786 0.47940 0.39717 1.13221 0.85967 0.92685 0.92009 1.13494 1.25490 1.08708 0.42369 0.46310 0.33939 1.13259 0.85910 0.98180 0.87048 1.21263 1.09185 1.04635 0.42072 0.34276 0.25270 1.13262 0.85911 0.96462 0.96734 1.13110 0.91312 1.30218 0.36315 0.35778 0.55859 1.13292 0.85877 0.99253 1.01249 0.80573 1.23461 1.21034 0.26793 0.48132 0.47442 1.13289 0.85885 0.98519 1.01161 1.14654 1.12471 0.98307 0.45415 0.43572 0.37176 1.17446 0.81401 0.74059 0.58787 0.89523 0.91820 0.72592 0.07390 0.16834 0.06788 1.17445 0.81407 0.74130 0.57366 0.79580 0.93811 0.80939 0.03194 0.14916 0.07723 1.17448 0.81404 0.74481 0.54102 0.88954 0.83911 0.80966 0.04727 0.07501 0.13006 1.17442 0.81404 0.74923 0.56042 0.80001 0.95393 0.80774 0.05191 0.14734 0.02018 1.17438 0.81413 0.74298 0.63636 0.71426 0.89969 0.98543 0.02761 0.11582 0.21738 1.17470 0.81395 0.80952 0.47059 0.87696 0.76471 0.81470 0.17035 0.08519 0.09312 0.51483 0.23262 0.51506 0.23125 0.51193 0.26170 0.50594 0.22193 0.50311 0.24326 0.50588 0.24143 0.48068 0.16018 0.46500 0.15863 0.42997 0.13843 0.50312 0.23483 0.45086 0.14646 0.42286 0.13996 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 S O O O O O O O O O C C C C C C H H H H H H H H H H H H 1.189677 -0.451944 -0.469975 -0.577033 -0.375188 -0.541922 -0.210997 -0.549615 -0.471055 -0.504474 -0.166404 -0.105109 -0.064993 -0.079229 -0.328029 -0.073786 0.252550 0.253692 0.226375 0.272130 0.253624 0.252685 0.359137 0.376370 0.431600 0.262053 0.402678 0.437182 0.00000 3.21732929e+00 2.57851050e-01 -1.49080567e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1776 0.6554 -3.7892 9.0367 -133.9749 -106.9415 -102.4040 6.2889 7.6660 1.6876 -19.5347 7.4986 12.0361 6.2889 7.6660 1.6876 244.9637 -35.7411 -112.8737 33.7840 -3.9787 -42.4527 29.9914 3.9537 -28.9430 13.0393 -5414.7959 -517.4583 -1047.7265 -3.0874 385.1720 -9.1828 -37.2508 283.5476 -17.8617 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0.000000599 0.000003365 0.000002311 -0.000000878 0.000005992 0.000000588 -0.000006505 -0.000001070 -0.000004548 0.000020362 -0.000014864 0.000020138 -0.000002286 0.000004076 -0.000001346 0.000004907 -0.000013130 0.000020622 0.000034880 -0.000011340 0.000002006 248.12379999999996 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(13,14)/CRV:1.3,7.1,13.1,14.1/rA:28SOOOOOO1OO1O1CCCCCC3HHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000151149 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C6H12O9S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.12379999999996 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(13,14)/CRV:1.3,7.1,13.1,14.1/rA:28SOOOOOO1OO1O1CCCCCC3HHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31095.inp" -scrdir="/scratch/" chk=000151149-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151149 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 32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000376 0.000092 0.124638 0.029818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.765988e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1392.9229835639 192 444 192 68 68 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 28 28 28 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 0 248.12379999999996 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(13,14)/CRV:1.3,7.1,13.1,14.1/rA:28SOOOOOO1OO1O1CCCCCC3HHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.802537 0.000000 7.294472 2.621156 0.000000 3.228320 3.754888 4.350856 0.000000 1.904840 4.291112 6.244517 3.024280 0.000000 5.244699 4.381985 3.697848 2.524740 5.182175 0.000000 7.116698 4.944271 3.935559 4.793713 6.779359 2.611904 0.000000 1.764084 5.821426 6.826290 2.533930 2.819883 4.697224 7.016176 0.000000 1.591849 7.026642 8.716794 4.699935 2.782571 6.822564 8.694325 2.731622 0.000000 1.614706 6.024451 7.295982 3.468085 2.825741 4.746803 6.265577 2.784883 2.811603 0.000000 4.961956 1.483257 2.481363 2.513107 3.837714 2.939292 3.902538 4.839097 6.371083 4.992426 0.000000 5.955335 2.465773 1.462699 2.914544 5.107545 2.495295 3.571746 5.415177 7.414289 5.964651 1.567945 0.000000 3.532270 2.473259 3.831596 1.467083 2.482815 3.224672 4.887505 3.378857 4.895214 3.876767 1.553274 2.629187 0.000000 6.271323 3.795952 2.392185 3.249304 5.821896 1.463105 2.411906 5.697788 7.828985 5.938619 2.615092 1.557827 3.491488 0.000000 2.823402 3.135990 5.029952 2.477432 1.468416 4.150321 5.442129 3.467995 4.070777 3.059928 2.554576 3.957691 1.543260 4.640591 0.000000 7.174896 4.211746 2.752668 4.457072 6.640890 2.422338 1.258537 6.883873 8.751919 6.588840 3.271423 2.576881 4.448475 1.534394 5.294333 0.000000 5.122454 2.048668 2.920678 3.020601 4.102537 2.881213 3.215778 5.267518 6.576992 4.822789 1.105928 2.203282 2.208026 2.694453 2.657908 2.868342 0.000000 5.857915 2.971357 2.117013 2.728469 5.101284 2.873785 4.490151 5.035093 7.235842 6.106785 2.200033 1.109376 2.691210 2.190251 4.203921 3.504889 3.085104 0.000000 3.845074 2.571557 4.060924 2.058778 2.611576 4.072915 5.831466 3.489015 4.977822 4.570430 2.178081 3.018522 1.111045 4.160443 2.167282 5.236883 3.078361 2.750046 0.000000 7.015383 4.603987 2.719000 3.884488 6.672055 2.110143 3.066969 6.209196 8.546888 6.756157 3.538666 2.173227 4.314963 1.109268 5.592115 2.143830 3.767678 2.403988 4.823136 0.000000 2.837384 3.742982 5.337727 2.708236 2.131152 3.851577 4.914357 3.683228 4.203607 2.458519 2.912828 4.228714 2.198591 4.554569 1.109596 5.017793 2.621523 4.637641 3.093910 5.564353 0.000000 3.714641 2.781150 5.078453 3.435534 2.044764 4.889124 5.792093 4.486900 4.740883 3.956137 2.727141 4.272971 2.193047 5.134608 1.106583 5.597836 2.750270 4.632543 2.577790 6.125675 1.805261 0.000000 5.678637 0.993066 3.145169 3.790699 4.075780 4.885412 5.797219 5.599700 6.768381 6.164986 2.045487 2.905093 2.484077 4.373050 3.206545 5.017451 2.852946 3.054209 2.143741 5.072807 4.044007 2.860783 0.000000 7.281181 1.955407 1.000141 4.586834 6.007575 4.350211 4.529706 6.967138 8.623032 7.379664 2.389583 1.987619 3.758138 3.195132 4.808430 3.455317 2.871327 2.582256 3.864597 3.668165 5.237697 4.654716 2.467148 0.000000 3.887681 3.984927 4.079905 1.031350 3.840718 1.519961 3.908322 3.253789 5.434561 3.723048 2.550953 2.632647 2.090286 2.484438 3.050752 3.654575 2.817043 2.662215 2.880911 3.137939 2.967566 3.959942 4.239905 4.496116 0.000000 8.063442 4.297986 2.470417 5.275502 7.344958 3.440482 2.083033 7.770894 9.618157 7.558963 3.701164 2.896582 5.075046 2.266596 5.961220 1.105200 3.374747 3.834579 5.738032 2.612500 5.795045 6.105425 5.124181 3.135332 4.570590 0.000000 5.562326 4.875169 4.238465 3.259261 5.590580 1.004621 1.984040 5.248980 7.146866 4.778096 3.469476 3.212595 3.851131 2.006866 4.492976 2.293575 3.083938 3.779793 4.816559 2.683210 3.961292 5.182794 5.502327 4.868433 2.261202 3.397439 0.000000 2.276062 4.970203 5.787205 1.486037 2.775511 3.715904 6.078395 1.068864 3.568460 2.945513 3.889266 4.362824 2.522678 4.644660 2.969402 5.865530 4.362619 4.004087 2.754423 5.164219 3.206927 4.021127 4.823603 5.978656 2.236512 6.731778 4.350293 0.000000 C6H12O9S 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 0 248.12379999999996 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(13,14)/CRV:1.3,7.1,13.1,14.1/rA:28SOOOOOO1OO1O1CCCCCC3HHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8641045 0.2306878 0.2075583 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= 7750 NPrTT= 39152 LenC2= 6853 LenP2D= 22217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.28D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1308.92809820498 -1309.12214741099 -0.194049206012 -1308.64354108344 0.478606327549 -1308.59439507413 0.049146009315 -1309.54163234160 -0.947237267470 -1309.49783181112 0.043800530482 -1309.56113671729 -0.063304906173 -1309.57720722722 -0.016070509929 -1309.57884834132 -0.001641114105 -1309.57896515268 -0.000116811358 -1309.57898330942 -0.000018156738 -1309.57899133150 -0.000008022082 -1309.57908797397 -0.000096642464 -1309.57908766473 0.000000309241 -1309.57908798867 -0.000000323940 -1309.57908827573 -0.000000287067 -1309.57908834829 -0.000000072561 -1309.57908835737 -0.000000009076 -1309.57908835936 -0.000000001990 -1309.57908835939 -0.000000000029 -1309.57908835946 -0.000000000070 -1309.57908835948 -0.000000000024 -1309.57908836 22 1.304668227514e+03 -5.872908982191e+03 1.865738682754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175380058. IVT= 132970 IEndB= 132970 NGot= 2818572288 MDV= 2646786663 LenX= 2646786663 LenY= 2646749358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255517. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.69D-15 1.15D-09 XBig12= 2.33D+02 7.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.69D-15 1.15D-09 XBig12= 2.68D+02 4.93D+00. 84 vectors produced by pass 2 Test12= 9.69D-15 1.15D-09 XBig12= 1.07D+00 2.43D-01. 84 vectors produced by pass 3 Test12= 9.69D-15 1.15D-09 XBig12= 1.78D-03 9.34D-03. 69 vectors produced by pass 4 Test12= 9.69D-15 1.15D-09 XBig12= 3.30D-07 8.68D-05. 9 vectors produced by pass 5 Test12= 9.69D-15 1.15D-09 XBig12= 1.64D-11 4.23D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.15D-09 XBig12= 2.86D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 417 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.981 5.450 114.075 -6.186 3.284 99.188 268.614 6.104 252.882 -20.683 19.383 221.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1334.200S Sat Sep 2 18:27:40 2017 -88.33869 -18.83736 -18.83405 -18.83216 -18.81513 -18.80617 -18.80081 -18.79977 -18.79964 -18.79802 -10.04323 -10.02091 -10.01705 -10.01166 -10.00948 -9.98110 -7.92750 -5.94716 -5.94630 -5.94500 -1.03648 -1.02978 -1.00753 -0.99722 -0.97380 -0.96533 -0.93674 -0.92288 -0.91623 -0.76587 -0.73142 -0.68422 -0.63825 -0.61547 -0.59308 -0.57307 -0.54254 -0.51650 -0.51310 -0.51110 -0.49850 -0.48417 -0.46584 -0.45501 -0.44056 -0.43817 -0.43485 -0.42892 -0.41455 -0.40304 -0.39021 -0.38485 -0.36965 -0.35542 -0.35270 -0.33181 -0.31995 -0.30357 -0.29748 -0.29456 -0.28676 -0.28511 -0.27794 -0.27610 -0.26865 -0.25995 -0.25773 -0.24967 -0.14494 -0.13732 -0.07988 -0.04346 -0.02773 0.00092 0.02031 0.02695 0.04743 0.05118 0.06112 0.06550 0.07565 0.08704 0.09679 0.10530 0.10940 0.12285 0.12977 0.14255 0.15251 0.15657 0.16149 0.18256 0.19429 0.20743 0.23048 0.24176 0.25920 0.27722 0.28659 0.28878 0.29852 0.31523 0.33199 0.34361 0.35070 0.36567 0.37243 0.38468 0.39408 0.39819 0.42213 0.44388 0.45394 0.46230 0.47149 0.48789 0.51187 0.52569 0.55825 0.58058 0.58590 0.59999 0.61241 0.62107 0.62727 0.63697 0.65726 0.67004 0.68363 0.71109 0.72778 0.73523 0.73967 0.75183 0.76437 0.77735 0.79221 0.81323 0.82361 0.82525 0.83435 0.85217 0.86231 0.87356 0.90670 0.91704 0.92982 0.95945 0.96089 0.99216 1.00072 1.02662 1.04586 1.05659 1.06563 1.08026 1.11641 1.13303 1.14404 1.20274 1.23912 1.30186 1.32992 1.39600 1.41148 1.51447 1.54081 1.61050 1.62752 1.69324 1.74674 1.79000 4.99040 4.99801 5.05375 7.14248 22.34000 22.40151 22.47805 22.54550 22.56663 22.59288 41.37162 41.39608 41.41164 41.42334 41.44615 41.46032 41.48699 41.49700 41.53952 191.34244 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 S O O O O O O O O O C C C C C C H H H H H H H H H H H H 1.189834 -0.451973 -0.469938 -0.577054 -0.375287 -0.541893 -0.210956 -0.549640 -0.471072 -0.504514 -0.166309 -0.105389 -0.064914 -0.079184 -0.327985 -0.073951 0.252552 0.253786 0.226338 0.272163 0.253604 0.252682 0.359123 0.376379 0.431604 0.262132 0.402685 0.437175 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 O O O O O O O C C C C C C 1.189834 -0.092850 -0.093559 -0.145450 -0.375287 -0.139208 -0.210956 -0.112464 -0.471072 -0.504514 0.086243 0.148397 0.161425 0.192979 0.178301 0.188181 0.00000 3.40449471e+00 9.81334690e-01 2.95558738e-01 1.53980716e+02 5.45017771e+00 1.14074930e+02 -6.18628796e+00 3.28445138e+00 9.91878667e+01 -18.9715 -8.9917 -3.3265 -0.0011 -0.0007 0.0012 20.1388 26.7265 41.7453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1316 26.3398 41.3580 75.4768 87.6098 94.5274 124.9802 171.0945 176.9951 202.7262 229.2890 245.2048 266.2626 295.7058 306.2531 325.2481 332.4965 333.7297 347.0832 368.5697 398.0000 412.4100 446.6401 472.9069 496.0493 508.4644 578.2560 599.7917 614.9923 624.4028 634.5977 688.7253 799.5912 850.5105 862.2224 883.3516 920.3971 944.8304 966.9758 976.5187 997.4226 1005.5902 1011.8507 1048.3105 1065.3384 1075.4032 1089.3706 1092.0387 1172.4405 1206.7476 1224.5161 1241.8124 1267.6149 1292.8060 1303.2264 1314.5491 1323.4650 1341.8621 1345.2557 1351.7957 1376.4224 1398.4776 1401.6433 1428.9372 1509.9022 1603.9161 2382.7837 2836.0125 2972.5089 2979.4403 2981.0015 2995.5015 3033.2781 3055.1165 3057.5722 3332.6182 3414.4895 3534.7911 9.8309 5.9990 6.6386 7.5505 6.6275 8.2951 7.3012 8.0156 12.6523 4.3564 7.5637 8.3621 3.8237 8.9031 3.2214 6.5946 6.7113 1.4272 9.8912 3.8275 3.9166 4.8333 5.3284 5.4198 6.8869 3.3404 3.9132 1.2726 1.5726 1.9427 5.0770 4.0159 3.8791 2.8688 11.6267 2.8434 1.2380 4.6111 2.7596 1.9015 4.4553 4.2652 3.0600 2.1408 3.2330 3.2406 2.2469 4.5092 1.2941 1.1797 1.1895 1.1794 1.1650 1.2479 1.2203 1.2031 1.1870 1.3984 1.2024 1.1716 1.4469 1.1327 1.3909 1.0802 1.1047 8.2065 1.0761 1.0743 1.0744 1.0819 1.0716 1.0845 1.0863 1.1030 1.0925 1.0642 1.0642 1.0662 0.0019 0.0025 0.0067 0.0253 0.0300 0.0437 0.0672 0.1382 0.2335 0.1055 0.2343 0.2962 0.1597 0.4587 0.1780 0.4110 0.4371 0.0937 0.7021 0.3063 0.3655 0.4843 0.6263 0.7141 0.9984 0.5088 0.7710 0.2697 0.3504 0.4462 1.2046 1.1224 1.4612 1.2227 5.0927 1.3072 0.6179 2.4253 1.5203 1.0684 2.6115 2.5411 1.8459 1.3861 2.1619 2.2081 1.5710 3.1683 1.0481 1.0122 1.0509 1.0716 1.1029 1.2288 1.2211 1.2249 1.2250 1.4836 1.2821 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