Gaussian 09 GINC-KIMIK2031 CBGUSER 000257397 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.16559999999987 0 1 AuxInfo=1/0/N:12,10,11,8,9,14,15,13,7,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:7.3,8.3,11.1,12.1,13.1,14.1/rA:28SO1O1O1O1NCCCCCCC3CC3HHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s8;s9;s10s11;s4s6s7;s1;s5s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13752.inp" -scrdir="/scratch/" chk=000257397.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257397 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 2 3 7 14 13 15 13 15 28 8 9 13 10 16 17 11 18 19 12 20 21 12 22 23 24 25 15 26 27 1.4414 1.4458 1.7922 1.7701 1.208 1.2103 1.4369 1.4237 1.0406 1.5448 1.5475 1.5118 1.5355 1.1066 1.1151 1.5343 1.112 1.1114 1.5336 1.1091 1.1067 1.5325 1.1063 1.1125 1.1071 1.1068 1.4893 1.123 1.116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 13 13 15 1 1 1 8 8 9 7 7 7 10 10 16 7 7 7 11 11 18 8 8 8 12 12 20 9 9 9 12 12 22 10 10 10 11 11 24 4 4 6 1 1 1 15 15 26 5 5 6 1 1 1 1 1 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 3 7 14 7 14 14 15 28 28 8 9 13 9 13 13 10 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 6 7 7 15 26 27 26 27 27 6 14 14 120.1152 108.6455 108.5501 108.5101 106.8348 102.8227 131.3599 114.1844 114.4384 109.2148 106.4035 111.5826 110.1368 108.9846 110.49 112.1599 110.7924 108.9314 109.3281 108.7776 106.6795 112.6902 109.3835 109.7717 108.6888 109.4251 106.6969 111.1971 110.1176 109.5691 109.5209 110.1684 106.1428 111.455 109.553 109.5501 110.3306 109.7863 106.0175 110.5363 110.1385 109.9286 110.1862 109.9253 106.0305 115.763 127.0649 117.1421 115.6312 110.1301 111.7372 107.8435 109.7536 100.6345 117.9104 124.1736 117.915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 2 2 2 3 3 3 14 14 14 2 2 2 3 3 3 7 7 7 15 15 28 28 13 13 28 28 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 1 1 8 8 9 9 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 1 1 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 8 9 13 8 9 13 8 9 13 15 26 27 15 26 27 15 26 27 4 7 4 7 5 14 5 14 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 4 6 4 6 4 6 12 20 21 12 20 21 12 20 21 12 22 23 12 22 23 12 22 23 11 24 25 11 24 25 11 24 25 10 24 25 10 24 25 10 24 25 5 6 5 6 5 6 176.6282 57.7702 -62.8178 44.4539 -74.4041 165.0079 -68.4649 172.6771 52.0891 69.1008 -53.4358 -164.397 -160.0197 77.4437 -33.5176 -45.8751 -168.4117 80.6271 -176.4893 5.3595 1.8899 -176.2613 -176.7051 2.9518 4.919 -175.4241 -169.9583 67.5674 -49.4851 -53.45 -175.9243 67.0232 67.9109 -54.5634 -171.6159 171.0029 49.9866 -66.765 52.7507 -68.2656 174.9828 -67.7081 171.2756 54.524 146.5979 -35.4888 -92.7134 85.1998 28.432 -153.6547 56.3726 -65.2109 178.4004 179.6738 58.0903 -58.2984 -64.1897 174.2268 57.8381 -54.7695 -177.1629 66.9341 66.6423 -55.751 -171.654 -177.1967 60.41 -55.493 -56.7993 65.1965 -178.3276 65.1316 -172.8725 -56.3967 -178.4785 -56.4826 59.9932 55.9453 -66.0225 177.4756 177.8901 55.9223 -60.5796 -65.6213 172.411 55.909 -158.7708 21.5956 -35.029 145.3374 73.7299 -105.9036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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= 7260 NPrTT= 36399 LenC2= 6852 LenP2D= 23040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.50D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00473 0.00547 0.00621 0.00651 0.01001 0.01307 0.01859 0.02155 0.02611 0.02763 0.03800 0.03936 0.04197 0.04385 0.04500 0.04789 0.04802 0.05144 0.05506 0.05617 0.05770 0.05917 0.06183 0.06652 0.07519 0.07937 0.08019 0.08053 0.08054 0.08108 0.08203 0.08789 0.09093 0.09307 0.09511 0.11024 0.11937 0.12009 0.12315 0.13761 0.15700 0.15801 0.16091 0.18034 0.19931 0.20566 0.21649 0.24595 0.25536 0.26372 0.26807 0.27168 0.27873 0.28322 0.28845 0.29573 0.30813 0.31480 0.32005 0.32210 0.32306 0.32552 0.32595 0.32840 0.32884 0.32946 0.32960 0.33008 0.33374 0.33743 0.39024 0.40987 0.43030 0.54407 0.98478 0.99981 1.03748 RFO step: Lambda=-1.25701006D-07. 1 2 3 0.00123831 0.00000143 0.00000000 0.00000099 0.00000027 0.00000027 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 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 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 D89 D90 D91 D92 3.08162 3.09119 3.83793 3.65733 2.37903 2.37753 2.68970 2.66652 1.94748 2.91833 2.90926 2.87821 2.93528 2.09114 2.09502 2.93440 2.09608 2.08550 2.91919 2.09340 2.09022 2.91877 2.09006 2.08679 2.09631 2.09004 2.86325 2.07858 2.08132 2.11344 1.91062 1.89682 1.89098 1.88241 1.73084 2.34742 1.96086 1.96905 1.83615 1.82093 1.85246 1.97119 1.97619 1.98819 1.93116 1.94636 1.87903 1.91463 1.90774 1.88366 1.95658 1.87870 1.91922 1.89914 1.92701 1.88090 1.94015 1.91982 1.89010 1.91055 1.93218 1.86968 1.94761 1.88877 1.90490 1.92658 1.91781 1.87650 1.93573 1.90828 1.91614 1.91716 1.91794 1.86733 2.05531 2.12746 2.09917 1.96733 1.85096 1.82105 1.92325 1.96569 1.93021 2.08885 2.10498 2.08936 3.12952 1.05085 -1.05454 0.79130 -1.28737 2.89043 -1.17007 3.03445 0.92905 1.16444 -0.94143 -2.98047 -2.79800 1.37931 -0.65972 -0.82989 -2.93576 1.30839 -2.96111 0.23297 0.05250 -3.03660 3.09252 -0.05260 0.07935 -3.06577 -2.90694 1.23999 -0.82321 -0.93164 -3.06789 1.15210 1.36087 -0.77538 -2.83858 2.88885 0.80093 -1.24359 0.90429 -1.18363 3.05503 -1.38223 2.81304 0.76851 2.48969 -0.70662 -1.78785 1.29903 0.49621 -2.70009 0.97800 -1.14101 3.10423 3.13268 1.01367 -1.02428 -1.08834 3.07583 1.03788 -0.91440 -3.03748 1.20854 1.16152 -0.96156 -2.99872 -3.06075 1.09936 -0.93781 -1.00351 1.11320 -3.12642 1.12092 -3.04556 -1.00200 -3.10504 -0.98833 1.05523 0.96593 -1.14555 3.08779 3.06696 0.95549 -1.09436 -1.14953 3.02218 0.97232 -2.68697 0.45819 -0.62300 2.52215 1.54135 -1.59668 0.00004 -0.00001 -0.00003 0.00013 0.00013 0.00006 -0.00003 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00033 -0.00028 0.00012 0.00015 0.00006 0.00001 -0.00006 -0.00007 -0.00001 0.00009 0.00002 -0.00011 -0.00011 -0.00001 0.00003 -0.00011 0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00003 -0.00005 0.00000 -0.00008 -0.00015 -0.00001 0.00018 0.00012 -0.00005 0.00000 -0.00009 0.00011 0.00000 -0.00014 0.00011 -0.00004 -0.00009 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-0.00024 -0.00009 -0.00003 0.00008 -0.00010 -0.00016 0.00009 -0.00009 -0.00015 0.00003 -0.00015 -0.00022 0.00091 0.00126 0.00091 0.00126 0.00116 0.00152 0.00005 0.00002 0.00024 0.00048 0.00011 0.00004 -0.00009 0.00006 0.00001 -0.00008 0.00000 -0.00001 0.00016 0.00003 -0.00006 0.00009 -0.00003 0.00001 0.00001 -0.00005 0.00003 0.00003 0.00002 -0.00005 -0.00004 0.00005 -0.00014 0.00001 0.00000 0.00009 0.00001 0.00000 -0.00004 0.00003 -0.00013 0.00008 -0.00003 -0.00006 -0.00003 -0.00005 0.00016 0.00002 0.00002 -0.00011 0.00009 -0.00006 -0.00013 0.00010 -0.00001 0.00001 0.00000 0.00004 0.00003 -0.00011 0.00005 -0.00001 0.00009 0.00001 0.00005 -0.00017 0.00008 -0.00006 0.00005 -0.00003 -0.00007 0.00008 -0.00006 0.00003 0.00007 -0.00018 0.00017 -0.00011 0.00007 -0.00003 -0.00004 -0.00018 0.00023 -0.00036 0.00007 -0.00029 0.00012 0.00025 0.00018 -0.00008 0.00014 -0.00006 -0.00034 -0.00033 -0.00026 -0.00044 -0.00043 -0.00035 -0.00040 -0.00039 -0.00031 -0.00105 -0.00103 -0.00113 -0.00091 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-0.00019 0.00027 -0.00002 -0.00007 0.00005 0.00002 -0.00007 -0.00004 0.00005 0.00005 -0.00001 0.00008 -0.00001 0.00001 -0.00006 0.00007 -0.00011 0.00004 -0.00001 0.00009 -0.00012 0.00001 -0.00002 0.00000 0.00005 -0.00001 -0.00001 -0.00006 0.00003 0.00002 -0.00005 0.00005 -0.00003 0.00000 0.00002 -0.00017 -0.00030 0.00047 -0.00064 0.00017 -0.00029 0.00019 0.00017 0.00037 -0.00005 0.00015 -0.00010 -0.00051 -0.00039 -0.00048 -0.00053 -0.00041 -0.00049 -0.00065 -0.00053 -0.00062 -0.00198 -0.00196 -0.00232 -0.00186 -0.00184 -0.00220 -0.00174 -0.00172 -0.00208 -0.00159 -0.00166 -0.00152 -0.00159 -0.00087 -0.00141 -0.00093 -0.00147 0.00033 0.00029 0.00037 0.00007 0.00004 0.00011 0.00006 0.00002 0.00010 -0.00020 -0.00017 -0.00005 -0.00004 -0.00001 0.00011 0.00003 0.00006 0.00018 0.00209 0.00217 0.00218 0.00225 0.00213 0.00221 -0.00006 0.00008 0.00005 -0.00009 0.00005 0.00002 -0.00004 0.00009 0.00006 0.00006 0.00003 -0.00003 0.00006 0.00004 -0.00003 -0.00006 -0.00009 -0.00015 0.00008 0.00002 0.00004 0.00001 -0.00005 -0.00003 -0.00008 -0.00014 -0.00012 -0.00010 -0.00003 -0.00003 -0.00005 0.00003 0.00003 -0.00005 0.00002 0.00002 0.00230 0.00285 0.00224 0.00279 0.00300 0.00355 3.08135 3.09094 3.83829 3.65797 2.37921 2.37757 2.68955 2.66650 1.94747 2.91834 2.90928 2.87809 2.93532 2.09116 2.09498 2.93438 2.09608 2.08550 2.91920 2.09338 2.09023 2.91881 2.09008 2.08677 2.09629 2.09006 2.86314 2.07854 2.08132 2.11346 1.91048 1.89681 1.89112 1.88256 1.73066 2.34750 1.96074 1.96909 1.83612 1.82074 1.85273 1.97117 1.97612 1.98824 1.93118 1.94630 1.87899 1.91468 1.90778 1.88366 1.95666 1.87869 1.91923 1.89908 1.92708 1.88080 1.94019 1.91981 1.89019 1.91043 1.93219 1.86967 1.94761 1.88881 1.90490 1.92657 1.91774 1.87653 1.93575 1.90823 1.91619 1.91713 1.91794 1.86735 2.05514 2.12716 2.09965 1.96669 1.85113 1.82076 1.92345 1.96586 1.93059 2.08880 2.10513 2.08925 3.12901 1.05046 -1.05501 0.79077 -1.28777 2.88993 -1.17072 3.03391 0.92844 1.16246 -0.94339 -2.98279 -2.79986 1.37747 -0.66192 -0.83163 -2.93748 1.30630 -2.96271 0.23131 0.05097 -3.03819 3.09165 -0.05401 0.07842 -3.06724 -2.90661 1.24028 -0.82284 -0.93156 -3.06785 1.15221 1.36093 -0.77536 -2.83848 2.88865 0.80076 -1.24364 0.90425 -1.18364 3.05514 -1.38220 2.81309 0.76869 2.49178 -0.70445 -1.78567 1.30129 0.49835 -2.69789 0.97795 -1.14093 3.10428 3.13259 1.01372 -1.02426 -1.08839 3.07592 1.03794 -0.91435 -3.03744 1.20852 1.16157 -0.96152 -2.99875 -3.06082 1.09927 -0.93795 -1.00343 1.11322 -3.12639 1.12093 -3.04561 -1.00203 -3.10512 -0.98847 1.05511 0.96582 -1.14558 3.08776 3.06692 0.95552 -1.09434 -1.14959 3.02220 0.97234 -2.68466 0.46104 -0.62076 2.52494 1.54435 -1.59313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000018 0.008743 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.119987e-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 1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 2 3 7 14 13 15 13 15 28 8 9 13 10 16 17 11 18 19 12 20 21 12 22 23 24 25 15 26 27 1.6307 1.6358 2.0309 1.9354 1.2589 1.2581 1.4233 1.4111 1.0306 1.5443 1.5395 1.5231 1.5533 1.1066 1.1086 1.5528 1.1092 1.1036 1.5448 1.1078 1.1061 1.5445 1.106 1.1043 1.1093 1.106 1.5152 1.0999 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 2 2 2 3 3 7 13 13 15 1 1 1 8 8 9 7 7 7 10 10 16 7 7 7 11 11 18 8 8 8 12 12 20 9 9 9 12 12 22 10 10 10 11 11 24 4 4 6 1 1 1 15 15 26 5 5 6 1 1 1 1 1 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 3 7 14 7 14 14 15 28 28 8 9 13 9 13 13 10 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 6 7 7 15 26 27 26 27 27 6 14 14 121.0913 109.4705 108.6797 108.3453 107.8541 99.1699 134.497 112.3491 112.8181 105.2039 104.3315 106.1384 112.9407 113.2273 113.915 110.6475 111.5183 107.6604 109.7003 109.3052 107.9261 112.1038 107.6413 109.9633 108.8124 110.4094 107.7677 111.1624 109.9976 108.2948 109.4664 110.7056 107.1248 111.5898 108.2183 109.1428 110.3851 109.8823 107.5157 110.909 109.3362 109.7867 109.8454 109.8899 106.9902 117.7605 121.8946 120.2738 112.7197 106.0522 104.3387 110.1943 112.6257 110.593 119.682 120.6064 119.7113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 2 2 2 3 3 3 14 14 14 2 2 2 3 3 3 7 7 7 15 15 28 28 13 13 28 28 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 1 1 8 8 9 9 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 1 1 26 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 8 9 13 8 9 13 8 9 13 15 26 27 15 26 27 15 26 27 4 7 4 7 5 14 5 14 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 4 6 4 6 4 6 12 20 21 12 20 21 12 20 21 12 22 23 12 22 23 12 22 23 11 24 25 11 24 25 11 24 25 10 24 25 10 24 25 10 24 25 5 6 5 6 5 179.3085 60.2095 -60.4206 45.3383 -73.7608 165.6092 -67.04 173.8609 53.2309 66.7175 -53.9401 -170.7681 -160.3139 79.0286 -37.7995 -47.5494 -168.2069 74.965 -169.6594 13.3483 3.0079 -173.9845 177.1885 -3.0136 4.5464 -175.6557 -166.5554 71.0463 -47.1662 -53.3788 -175.7771 66.0104 77.972 -44.4262 -162.6388 165.5191 45.89 -71.2525 51.8121 -67.817 175.0405 -79.1958 161.1751 44.0326 142.6486 -40.4863 -102.4362 74.429 28.4309 -154.704 56.0354 -65.375 177.859 179.4894 58.0791 -58.687 -62.3575 176.2322 59.4661 -52.3915 -174.0346 69.2445 66.55 -55.0932 -171.8141 -175.3683 62.9886 -53.7324 -57.4967 63.7819 -179.1308 64.2237 -174.4976 -57.4103 -177.9059 -56.6273 60.46 55.3435 -65.635 176.9171 175.7241 54.7456 -62.7023 -65.8635 173.158 55.7101 -153.9518 26.2522 -35.6954 144.5086 88.313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.16559999999987 AuxInfo=1/0/N:12,10,11,8,9,14,15,13,7,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:7.3,8.3,11.1,12.1,13.1,14.1/rA:28SO1O1O1O1NCCCCCCC3CC3HHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s8;s9;s10s11;s4s6s7;s1;s5s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441392 0.000000 1.445768 2.501806 0.000000 3.846214 4.056213 5.008095 0.000000 3.891306 4.246976 4.958317 4.490239 0.000000 2.988558 3.363697 4.282021 2.243363 2.259357 0.000000 1.792198 2.634651 2.635798 2.438450 4.279196 2.516359 0.000000 2.724104 3.949224 2.961045 3.273688 4.723835 3.253338 1.544805 0.000000 2.678293 3.023717 3.196174 2.882709 5.698660 3.794337 1.547522 2.535201 0.000000 4.121996 5.172592 4.368308 3.312314 5.810915 4.069366 2.556102 1.535509 2.954772 0.000000 4.094588 4.514980 4.525534 2.951280 6.635241 4.526401 2.565282 2.959261 1.534291 2.519829 0.000000 4.562054 5.370414 4.699539 3.693492 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2.613851 1.515167 0.000000 3.123240 4.573749 3.545038 3.696766 4.155646 2.955166 2.205239 1.106585 3.533384 2.189989 4.004231 3.511756 2.732717 2.916802 3.143457 0.000000 2.822356 4.329663 2.538393 4.376668 5.447715 4.127389 2.157028 1.108634 2.839379 2.186402 3.386860 2.812349 3.471922 3.546917 4.289621 1.791310 0.000000 2.783988 3.364268 2.874491 3.972783 6.371292 4.606964 2.153007 2.853634 1.109196 3.415324 2.179996 2.847711 3.472378 4.527958 5.118996 3.864077 2.673751 0.000000 3.080203 2.989238 3.956648 2.822695 5.929962 3.938792 2.179032 3.518439 1.103598 3.971587 2.196446 3.517630 2.712503 4.641743 4.760426 4.361125 3.846177 1.787550 0.000000 4.738531 5.811403 5.313800 3.029550 5.787862 3.863898 2.837651 2.194709 3.382753 1.107781 2.817635 2.180381 2.970424 5.058915 4.807049 2.517118 3.104156 4.080684 4.181076 0.000000 5.006576 6.375363 5.028561 4.596817 6.535099 4.960775 3.493229 2.171349 3.992186 1.106095 3.510197 2.194995 4.201000 5.348982 5.529754 2.493978 2.494083 4.248175 5.023674 1.781073 0.000000 4.971969 5.360319 5.275886 4.034122 7.836567 5.669723 3.501280 3.984568 2.169880 3.506698 1.106015 2.190660 4.259477 6.466094 6.629615 5.036229 4.182690 2.456516 2.529949 3.837874 4.356805 0.000000 4.753177 5.186007 5.492444 2.515597 6.729687 4.446862 2.879128 3.434984 2.180662 2.836031 1.104282 2.182931 3.051232 5.833829 5.621873 4.267611 4.089341 3.086066 2.484058 2.659751 3.846385 1.782661 0.000000 4.743590 5.808318 4.498295 4.838448 7.593353 5.737819 3.380823 2.822956 2.853610 2.179841 2.186220 1.109319 4.564504 5.927180 6.386218 3.824423 2.625376 2.692093 3.867930 3.093080 2.505832 2.496851 3.097368 0.000000 5.795156 6.734920 5.934047 4.526739 7.965464 5.904498 3.989086 3.513683 3.518020 2.183183 2.184314 1.106003 4.670478 6.759530 6.839710 4.349280 3.819586 3.853387 4.354572 2.497909 2.535560 2.546668 2.493288 1.780690 0.000000 2.476452 3.034633 3.229317 5.314319 2.617441 3.370150 3.982023 4.383729 5.179268 5.894415 6.513546 6.752128 4.119822 1.099936 2.157828 3.976659 4.449191 5.243817 5.346484 6.155986 6.395199 7.332493 6.798099 6.856228 7.789281 0.000000 2.452453 3.772868 2.877423 4.860317 2.965605 3.091978 3.233979 3.022954 4.621908 4.488153 5.686677 5.555317 3.617273 1.101387 2.189243 2.399524 3.088803 4.704712 5.137567 4.827401 4.799118 6.609003 6.022515 5.648616 6.536590 1.809729 0.000000 4.077413 4.324701 5.568922 2.407568 2.439274 1.030562 3.435762 4.129535 4.597072 4.814113 5.259677 5.741246 2.050229 3.418956 2.044757 3.766104 5.063989 5.457585 4.566617 4.284448 5.582490 6.235970 4.826063 6.487288 6.420422 4.138153 3.980990 0.000000 0.7854026 0.4617067 0.3839857 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= 181 181 182 182 182 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 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= 7260 NPrTT= 36399 LenC2= 6795 LenP2D= 22626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.82D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 181 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1102.63409708288 -1102.80777485938 -0.173677776499 -1103.05445605428 -0.246681194902 -1101.60180482501 1.452651229269 -1103.18494642973 -1.583141604712 -1103.29223691173 -0.107290482005 -1103.30321330067 -0.010976388936 -1103.30414568467 -0.000932384008 -1103.30417543273 -0.000029748052 -1103.30419171398 -0.000016281255 -1103.30410971102 0.000082002965 -1103.30410941007 0.000000300951 -1103.30410995211 -0.000000542041 -1103.30411004761 -0.000000095504 -1103.30411006700 -0.000000019390 -1103.30411006733 -0.000000000332 -1103.30411006743 -0.000000000102 -1103.30411006744 -0.000000000006 -1103.30411006743 0.000000000008 -1103.30411007 19 1.100893506398e+03 -5.154982299573e+03 1.669909002368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.64154037e-01 -7.43569856e-01 1.11316223e+00 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006104837 -0.109705416 0.058247023 -0.051796251 0.029914095 -0.191466445 0.054778679 0.152181287 0.108820615 0.045676584 -0.042701422 -0.035586081 -0.065397657 -0.025774371 0.012808457 0.001225877 0.006233170 0.003440711 0.049126591 -0.034214774 0.002807241 -0.001715694 0.004701582 0.013229089 0.001954485 0.007648838 -0.013075177 0.002210570 -0.006765166 0.003739057 0.006520935 -0.008329840 -0.006447661 0.007822676 -0.002149486 0.001007505 -0.059099807 0.025385145 0.025595938 -0.057031379 -0.007863337 0.042066586 0.055875469 -0.000146196 -0.019416107 -0.000949688 -0.000487375 0.000840370 -0.001688054 -0.002837432 -0.004296051 -0.002647198 -0.001794500 0.001250103 -0.000199215 0.000070882 0.003915810 0.000831334 0.000771440 -0.000393035 -0.001688300 0.001289034 0.000374800 -0.000999545 0.002776711 0.000335709 0.001133115 0.005672795 0.003081605 -0.001143194 0.001996282 0.000964202 -0.000523610 -0.000438787 -0.000117540 0.011994246 -0.002913358 -0.007232506 0.009137632 -0.001527822 -0.007786407 0.002696237 0.009008024 0.003292186 0.191466445 0.038156426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.39386679299 -1103.39389293663 -0.000026143639 -1103.39388824234 0.000004694293 -1103.39389358732 -0.000005344986 -1103.39389361743 -0.000000030102 -1103.39389369768 -0.000000080255 -1103.39389370716 -0.000000009474 -1103.39389370734 -0.000000000184 -1103.39389370738 -0.000000000044 -1103.39389370737 0.000000000015 -1103.39389371 10 1.099071543251e+03 -5.050413111672e+03 1.619165948650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.297537 -18.797717 -18.797161 -18.780782 -18.779616 -14.089624 -10.069258 -10.064012 -9.997808 -9.982749 -9.942587 -9.926735 -9.922625 -9.910661 -9.909339 -7.890600 -5.910690 -5.908915 -5.906835 -1.019707 -1.003387 -0.979575 -0.893024 -0.890015 -0.803353 -0.756113 -0.722489 -0.703896 -0.648735 -0.627690 -0.607140 -0.583240 -0.547878 -0.533257 -0.488743 -0.481526 -0.467524 -0.456621 -0.438756 -0.435249 -0.420189 -0.416277 -0.408343 -0.402586 -0.401383 -0.380294 -0.375700 -0.367192 -0.361778 -0.357585 -0.329250 -0.310305 -0.303259 -0.295248 -0.285700 -0.280077 -0.261059 -0.259190 -0.254340 -0.250683 -0.237864 -0.125269 -0.108002 -0.055006 -0.044787 -0.032758 -0.002445 0.035800 0.056708 0.067130 0.082150 0.089451 0.090406 0.097584 0.109626 0.116340 0.126003 0.130087 0.140113 0.146175 0.155435 0.160225 0.166930 0.175370 0.179669 0.188072 0.201154 0.204820 0.210770 0.222481 0.232342 0.240056 0.250184 0.272598 0.275709 0.280381 0.287011 0.297938 0.303135 0.317459 0.323309 0.329589 0.349972 0.362205 0.365040 0.390915 0.403710 0.418142 0.420386 0.437645 0.445395 0.460379 0.466444 0.475650 0.477532 0.491588 0.512398 0.519330 0.551727 0.584130 0.608005 0.618966 0.620910 0.632787 0.661197 0.692766 0.714063 0.732110 0.737944 0.747577 0.763844 0.765682 0.787945 0.799779 0.818933 0.831285 0.854445 0.874745 0.879119 0.898624 0.920691 0.941772 0.958972 0.961158 0.996473 1.008265 1.041330 1.077126 1.095509 1.108285 1.109407 1.123057 1.147839 1.161792 1.198951 1.213865 1.258184 1.284320 1.345816 1.371790 1.389177 1.472981 1.517571 1.627256 1.704844 5.095272 5.132346 5.165189 7.343848 22.326850 22.380838 22.484468 22.549077 22.582434 22.592536 22.627859 22.656706 22.664120 31.429479 41.413027 41.422216 41.493685 41.516635 191.579387 121.097777 29.117046 29.116560 29.119179 29.119165 22.043490 15.958434 15.956841 15.957102 15.952883 15.956747 15.956906 15.957902 15.958285 15.957780 18.404288 17.466207 17.471833 17.475419 2.411069 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 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0.51395 0.26783 0.49685 0.17822 0.49804 0.19644 0.47871 0.15455 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 N C C C C C C C C C H H H H H H H H H H H H H 0.930577 -0.528146 -0.536239 -0.195163 -0.196717 -0.366615 -0.132338 -0.424987 -0.415376 -0.398053 -0.415141 -0.391693 0.201777 -0.641790 0.209522 0.213465 0.274005 0.236936 0.256371 0.220418 0.217615 0.212673 0.255866 0.197620 0.218218 0.324927 0.305519 0.366748 0.00000 1.10244507e+00 -9.72875751e-01 1.28065915e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8021 -2.4728 3.2551 4.9561 -98.8439 -111.7810 -99.7582 0.1219 -1.2511 -0.0712 4.6171 -8.3200 3.7029 0.1219 -1.2511 -0.0712 62.3425 -85.4550 11.3405 4.0465 14.0129 -1.9611 6.3108 -19.5467 -1.1419 -19.7515 -2530.3974 -1230.6855 -638.2327 -85.3220 5.7513 83.2528 -22.1018 -27.4278 3.9018 -586.6189 -497.4683 -330.8340 31.1205 2.8578 34.4818 0 -1103.3938937 6.639E-9 4.313E-5 3.4327019,-6.1856834,2.7529815,0.0906024,-0.9301976,-0.0529048 C01 [X(C9H13N1O4S1)] 1.1024451 -0.9728758 1.2806592 @ 0.000127385 0.000070790 -0.000001917 -0.000020604 -0.000014249 -0.000027949 -0.000006100 -0.000017449 0.000006896 0.000087441 -0.000092719 -0.000049350 -0.000045855 -0.000046302 0.000006335 0.000053649 -0.000048072 -0.000043483 -0.000037411 0.000034203 0.000017934 0.000014326 0.000029871 0.000004261 -0.000047625 0.000022588 -0.000039946 0.000017390 0.000014369 0.000004722 0.000034613 -0.000004536 -0.000004206 -0.000002022 -0.000022936 -0.000012000 -0.000110563 0.000077781 0.000063000 -0.000156257 -0.000126799 0.000126296 0.000016378 0.000069928 -0.000015006 -0.000004637 -0.000007539 0.000004536 -0.000002291 -0.000025231 -0.000013658 -0.000001818 -0.000006112 -0.000007983 -0.000003819 0.000018604 0.000013428 0.000016091 -0.000007504 -0.000008581 0.000003770 -0.000005546 -0.000004595 -0.000007614 0.000015165 -0.000011071 -0.000002061 0.000017863 -0.000006395 -0.000002667 0.000016005 -0.000000503 0.000013860 0.000014023 -0.000013378 0.000016545 -0.000020732 0.000018113 0.000043377 0.000012152 -0.000018177 0.000006518 0.000032386 0.000012677 218.16559999999987 AuxInfo=1/0/N:12,10,11,8,9,14,15,13,7,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:7.3,8.3,11.1,12.1,13.1,14.1/rA:28SO1O1O1O1NCCCCCCC3CC3HHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s8;s9;s10s11;s4s6s7;s1;s5s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000257397 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H13NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.16559999999987 0 1 AuxInfo=1/0/N:12,10,11,8,9,14,15,13,7,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:7.3,8.3,11.1,12.1,13.1,14.1/rA:28SO1O1O1O1NCCCCCCC3CC3HHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s8;s9;s10s11;s4s6s7;s1;s5s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26639.inp" -scrdir="/scratch/" chk=000257397-Freq.chk nprocshared=4 mem=7GB #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 000257397 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000230 0.000073 0.017123 0.005681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.483432e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1228.7817176494 184 424 184 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 218.16559999999987 AuxInfo=1/0/N:12,10,11,8,9,14,15,13,7,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:7.3,8.3,11.1,12.1,13.1,14.1/rA:28SO1O1O1O1NCCCCCCC3CC3HHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s8;s9;s10s11;s4s6s7;s1;s5s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630725 0.000000 1.635786 2.844308 0.000000 3.980136 4.206047 5.309233 0.000000 4.032581 4.408021 5.276487 4.577542 0.000000 3.088379 3.546661 4.545474 2.297822 2.309154 0.000000 2.030945 2.998644 2.981912 2.435341 4.449845 2.555663 0.000000 2.855647 4.247852 3.175832 3.410951 4.849445 3.272473 1.544312 0.000000 2.835975 3.323462 3.450640 2.895973 5.848829 3.850500 1.539515 2.570679 0.000000 4.287628 5.512270 4.558146 3.575634 6.001182 4.182075 2.547403 1.553281 2.985224 0.000000 4.280493 4.855063 4.739270 3.147495 6.855583 4.680608 2.565234 2.998702 1.552815 2.544596 0.000000 4.708872 5.695412 4.837360 3.958202 7.118179 5.106932 2.981487 2.555672 2.561619 1.544769 1.544548 0.000000 2.857295 3.357192 4.215189 1.258929 3.692297 1.423328 1.523083 2.561237 2.567288 3.236419 3.282047 3.873893 0.000000 1.935376 2.902857 2.891841 4.408597 2.412416 2.531033 3.020466 3.343888 4.352408 4.826448 5.579688 5.748168 3.174454 0.000000 2.882109 3.448467 4.196231 3.667733 1.258133 1.411060 3.206277 3.693701 4.614349 4.915723 5.660619 5.944844 2.613851 1.515167 0.000000 3.123240 4.573749 3.545037 3.696766 4.155646 2.955166 2.205238 1.106584 3.533384 2.189989 4.004230 3.511756 2.732717 2.916803 3.143457 0.000000 2.822356 4.329663 2.538393 4.376668 5.447715 4.127390 2.157028 1.108634 2.839379 2.186402 3.386860 2.812349 3.471922 3.546918 4.289621 1.791309 0.000000 2.783988 3.364267 2.874490 3.972783 6.371292 4.606964 2.153006 2.853634 1.109195 3.415324 2.179997 2.847712 3.472378 4.527958 5.118995 3.864077 2.673751 0.000000 3.080203 2.989238 3.956648 2.822696 5.929963 3.938793 2.179033 3.518440 1.103598 3.971587 2.196446 3.517631 2.712504 4.641744 4.760427 4.361125 3.846177 1.787549 0.000000 4.738531 5.811402 5.313799 3.029549 5.787862 3.863898 2.837652 2.194710 3.382753 1.107781 2.817635 2.180381 2.970424 5.058915 4.807049 2.517117 3.104155 4.080685 4.181077 0.000000 5.006576 6.375363 5.028560 4.596816 6.535099 4.960776 3.493229 2.171349 3.992186 1.106095 3.510196 2.194995 4.201001 5.348982 5.529754 2.493978 2.494083 4.248175 5.023674 1.781073 0.000000 4.971969 5.360318 5.275885 4.034122 7.836566 5.669724 3.501280 3.984569 2.169879 3.506698 1.106015 2.190660 4.259477 6.466094 6.629615 5.036229 4.182690 2.456516 2.529949 3.837875 4.356805 0.000000 4.753177 5.186007 5.492443 2.515596 6.729687 4.446862 2.879128 3.434984 2.180661 2.836031 1.104281 2.182932 3.051232 5.833829 5.621873 4.267610 4.089341 3.086066 2.484058 2.659751 3.846385 1.782661 0.000000 4.743590 5.808318 4.498294 4.838448 7.593353 5.737820 3.380823 2.822955 2.853610 2.179841 2.186221 1.109319 4.564504 5.927180 6.386218 3.824422 2.625376 2.692093 3.867930 3.093080 2.505832 2.496852 3.097368 0.000000 5.795156 6.734920 5.934046 4.526740 7.965464 5.904499 3.989087 3.513683 3.518020 2.183183 2.184314 1.106003 4.670479 6.759531 6.839710 4.349279 3.819586 3.853388 4.354572 2.497910 2.535560 2.546669 2.493288 1.780690 0.000000 2.476452 3.034633 3.229317 5.314319 2.617441 3.370150 3.982023 4.383729 5.179268 5.894415 6.513545 6.752128 4.119821 1.099936 2.157828 3.976659 4.449191 5.243817 5.346485 6.155986 6.395199 7.332493 6.798099 6.856228 7.789281 0.000000 2.452452 3.772868 2.877422 4.860317 2.965606 3.091978 3.233978 3.022954 4.621908 4.488153 5.686677 5.555317 3.617273 1.101387 2.189242 2.399524 3.088803 4.704711 5.137567 4.827400 4.799118 6.609003 6.022514 5.648615 6.536590 1.809729 0.000000 4.077412 4.324701 5.568921 2.407569 2.439273 1.030561 3.435762 4.129536 4.597072 4.814112 5.259676 5.741246 2.050229 3.418955 2.044757 3.766104 5.063989 5.457584 4.566618 4.284448 5.582490 6.235970 4.826064 6.487288 6.420422 4.138152 3.980990 0.000000 C9H13NO4S 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 0 218.16559999999987 AuxInfo=1/0/N:12,10,11,8,9,14,15,13,7,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:7.3,8.3,11.1,12.1,13.1,14.1/rA:28SO1O1O1O1NCCCCCCC3CC3HHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s8;s9;s10s11;s4s6s7;s1;s5s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7854026 0.4617067 0.3839857 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= 7260 NPrTT= 36399 LenC2= 6795 LenP2D= 22626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.82D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1102.65152483664 -1102.76525204175 -0.113727205113 -1102.96474444674 -0.199492404990 -1101.27544088583 1.689303560911 -1103.29141643656 -2.015975550730 -1103.21906440615 0.072352030411 -1103.33375837957 -0.114693973421 -1103.39169316708 -0.057934787511 -1103.39324816250 -0.001554995412 -1103.39371612290 -0.000467960408 -1103.39380861301 -0.000092490108 -1103.39383155589 -0.000022942883 -1103.39383369043 -0.000002134539 -1103.39393873035 -0.000105039914 -1103.39393897491 -0.000000244566 -1103.39393868288 0.000000292030 -1103.39393909919 -0.000000416306 -1103.39393912361 -0.000000024420 -1103.39393912911 -0.000000005497 -1103.39393912963 -0.000000000524 -1103.39393912964 -0.000000000010 -1103.39393912964 0.000000000005 -1103.39393912964 -0.000000000005 -1103.39393913 23 1.099071260716e+03 -5.050412794612e+03 1.619165877117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022787. 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= 17020 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= 8.62D-15 1.15D-09 XBig12= 3.40D+02 9.15D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.62D-15 1.15D-09 XBig12= 2.03D+02 3.52D+00. 84 vectors produced by pass 2 Test12= 8.62D-15 1.15D-09 XBig12= 1.05D+00 1.63D-01. 84 vectors produced by pass 3 Test12= 8.62D-15 1.15D-09 XBig12= 7.76D-04 2.35D-03. 62 vectors produced by pass 4 Test12= 8.62D-15 1.15D-09 XBig12= 1.47D-07 4.41D-05. 7 vectors produced by pass 5 Test12= 8.62D-15 1.15D-09 XBig12= 1.32D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 8.62D-15 1.15D-09 XBig12= 1.48D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 408 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.231 -0.248 131.836 -7.044 3.627 116.958 326.540 -3.945 297.770 -19.143 32.020 267.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1669.600S 2018-02-23T05:12:47.000+01:00 -88.29754 -18.79772 -18.79716 -18.78079 -18.77962 -14.08962 -10.06926 -10.06401 -9.99782 -9.98275 -9.94259 -9.92674 -9.92263 -9.91066 -9.90934 -7.89061 -5.91070 -5.90892 -5.90684 -1.01971 -1.00339 -0.97958 -0.89302 -0.89002 -0.80335 -0.75612 -0.72249 -0.70390 -0.64873 -0.62769 -0.60714 -0.58324 -0.54788 -0.53326 -0.48874 -0.48153 -0.46752 -0.45662 -0.43876 -0.43525 -0.42019 -0.41628 -0.40834 -0.40259 -0.40138 -0.38029 -0.37570 -0.36719 -0.36178 -0.35758 -0.32925 -0.31030 -0.30326 -0.29525 -0.28570 -0.28008 -0.26106 -0.25919 -0.25434 -0.25069 -0.23786 -0.12527 -0.10801 -0.05501 -0.04479 -0.03276 -0.00244 0.03580 0.05671 0.06713 0.08215 0.08945 0.09040 0.09759 0.10962 0.11634 0.12600 0.13009 0.14011 0.14618 0.15543 0.16023 0.16693 0.17537 0.17967 0.18807 0.20115 0.20482 0.21077 0.22247 0.23234 0.24004 0.25018 0.27259 0.27571 0.28038 0.28701 0.29794 0.30313 0.31745 0.32331 0.32960 0.34995 0.36220 0.36504 0.39091 0.40371 0.41814 0.42037 0.43764 0.44539 0.46038 0.46642 0.47564 0.47752 0.49159 0.51239 0.51929 0.55173 0.58413 0.60799 0.61895 0.62090 0.63279 0.66120 0.69273 0.71406 0.73211 0.73794 0.74758 0.76384 0.76567 0.78796 0.79977 0.81893 0.83129 0.85445 0.87475 0.87912 0.89862 0.92068 0.94177 0.95897 0.96117 0.99647 1.00827 1.04133 1.07712 1.09552 1.10829 1.10941 1.12305 1.14784 1.16179 1.19895 1.21385 1.25819 1.28431 1.34582 1.37179 1.38917 1.47298 1.51757 1.62725 1.70483 5.09527 5.13233 5.16518 7.34383 22.32685 22.38084 22.48447 22.54907 22.58243 22.59254 22.62786 22.65671 22.66412 31.42948 41.41302 41.42221 41.49368 41.51664 191.57938 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 N C C C C C C C C C H H H H H H H H H H H H H 0.930718 -0.528126 -0.536258 -0.195150 -0.196719 -0.366669 -0.132722 -0.424930 -0.415339 -0.398017 -0.415146 -0.391754 0.201880 -0.641882 0.209582 0.213467 0.274020 0.236962 0.256386 0.220412 0.217622 0.212676 0.255879 0.197650 0.218223 0.324946 0.305534 0.366754 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O N C C C C C C C C C 0.930718 -0.528126 -0.536258 -0.195150 -0.196719 0.000086 -0.132722 0.062556 0.078009 0.040017 0.053410 0.024119 0.201880 -0.011401 0.209582 0.00000 1.17840413e+00 -8.71427932e-01 1.28602766e+00 1.69231106e+02 -2.47842301e-01 1.31835965e+02 -7.04427256e+00 3.62655252e+00 1.16957801e+02 -0.0018 -0.0009 0.0004 2.8269 9.9339 10.6057 39.2714 82.9301 99.7426 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 39.1503 82.9228 99.6597 124.2364 127.3615 155.3099 188.0661 205.5675 234.6234 245.9545 258.9824 304.5530 309.0081 350.7388 362.7050 385.5563 398.3964 432.4444 473.3182 500.7912 528.0844 546.1877 664.4330 680.0626 697.6786 750.4903 789.6368 800.1694 822.5770 826.4262 853.7789 864.3512 882.7681 905.7450 934.5265 940.1266 953.3698 997.5377 1043.9818 1084.6139 1105.3422 1122.1532 1140.0625 1149.2902 1204.9834 1211.6221 1228.1255 1252.6480 1277.8644 1285.1372 1311.8054 1316.6333 1337.4780 1339.1243 1352.7348 1361.2330 1389.9495 1397.8277 1458.6815 1464.3597 1466.0041 1476.1175 1480.1461 1605.1179 1627.5533 2976.0550 2977.3546 2985.3111 2988.4237 3006.0888 3041.5837 3043.2628 3054.6711 3060.7473 3068.7768 3078.8354 3150.6683 3455.8255 8.3470 6.4704 3.8429 6.5244 4.8594 4.8409 5.1862 3.9909 3.9247 3.1136 4.1422 4.3592 3.6576 6.1333 2.0541 10.3141 8.0250 3.4561 2.8472 4.6820 2.5076 2.8270 4.4426 4.3840 5.8231 3.2788 1.4607 7.7244 1.5533 2.5566 2.4789 1.8473 2.8538 2.7074 1.5904 2.4774 4.1670 2.3387 2.1258 1.4731 2.1430 1.1730 1.6876 1.8376 2.0650 1.3981 2.2412 1.3262 1.2252 3.2481 1.6482 1.7094 1.3301 1.2945 1.4508 1.4341 1.5833 1.1290 1.0893 1.0882 1.0849 1.0852 1.0935 9.5941 4.6709 1.0632 1.0590 1.0647 1.0625 1.0625 1.1010 1.0971 1.1040 1.0575 1.0987 1.1013 1.1073 1.0749 0.0075 0.0262 0.0225 0.0593 0.0464 0.0688 0.1081 0.0994 0.1273 0.1110 0.1637 0.2382 0.2058 0.4445 0.1592 0.9034 0.7505 0.3808 0.3758 0.6918 0.4120 0.4969 1.1555 1.1946 1.6700 1.0881 0.5366 2.9139 0.6192 1.0288 1.0646 0.8131 1.3103 1.3086 0.8183 1.2901 2.2315 1.3711 1.3651 1.0210 1.5427 0.8702 1.2924 1.4301 1.7666 1.2093 1.9916 1.2261 1.1788 3.1607 1.6711 1.7459 1.4019 1.3677 1.5641 1.5656 1.8022 1.2997 1.3655 1.3749 1.3738 1.3931 1.4115 14.5636 7.2898 5.5481 5.5312 5.5905 5.5904 5.6571 6.0013 5.9865 6.0693 5.8368 6.0960 6.1510 6.4762 7.5633 0.1252 10.2655 0.3482 3.7975 2.8874 1.4869 14.3618 2.2121 5.7590 0.5918 1.0068 2.0046 9.9460 20.7164 3.0393 18.9621 34.2292 2.4156 5.4987 1.4338 5.8489 3.2667 9.9356 11.4122 6.4731 19.9705 0.9962 61.8365 53.3184 11.2515 12.0866 7.9341 17.8517 15.7783 4.8455 20.5857 52.2722 34.5736 6.1934 1.6297 0.1795 15.1527 22.2466 1.3843 45.5036 36.0282 101.3571 9.1634 12.2810 100.9751 35.1841 24.7398 4.7050 21.5037 0.2630 9.5948 0.5248 22.4296 7.9636 7.5616 8.4719 27.0543 10.2049 109.9682 362.7078 25.7855 13.3223 3.4045 24.5724 35.5298 47.0464 28.3992 20.0295 3.3119 15.1316 16.1454 3.0303 56.1103 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 -0.07 -0.02 -0.04 -0.08 -0.01 0.05 -0.12 -0.09 0.18 -0.32 0.18 -0.11 0.36 0.05 0.01 0.00 0.00 0.03 -0.03 -0.11 -0.05 0.00 0.07 0.04 0.08 -0.14 -0.11 0.06 0.04 -0.02 0.13 -0.06 -0.11 0.16 -0.01 0.08 -0.14 0.02 0.03 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