Gaussian 09 GINC-KIMIK2023 CBGUSER 000298572 EM64L-G09RevD.01 19-Apr-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 304.2777999999998 0 1 AuxInfo=1/0/N:17,18,23,13,15,14,16,21,22,8,10,9,11,19,20,5,6,7,12,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.3/rA:41S3OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s4;s4;s6;s7;s6;s7;s1;s8;s9;s10;s11;s13s15;s14s16;s12;s12;s19;s20;s21s22;s5;s5;s8;s9;s10;s11;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18632.inp" -scrdir="/scratch/" chk=000298572.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 000298572 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 3 5 12 4 30 5 6 7 24 25 8 10 9 11 13 26 14 27 15 28 16 29 19 20 17 31 18 32 17 33 18 34 35 36 21 37 22 38 23 39 23 40 41 1.4991 1.8354 1.7875 1.4415 1.003 1.5362 1.526 1.5267 1.1003 1.1048 1.4029 1.4006 1.4027 1.4009 1.3966 1.0931 1.397 1.0887 1.3986 1.0883 1.398 1.0943 1.3933 1.3946 1.3989 1.0889 1.3991 1.0884 1.3979 1.0885 1.3978 1.0887 1.0884 1.0882 1.3998 1.0961 1.3991 1.0896 1.3986 1.0887 1.4003 1.0883 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 3 5 4 2 2 2 5 5 6 1 1 1 4 4 24 4 4 8 4 4 9 6 6 13 7 7 14 6 6 15 7 7 16 1 1 19 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 12 12 21 12 12 22 19 19 23 20 20 23 21 21 22 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 12 12 30 5 6 7 6 7 7 4 24 25 24 25 25 8 10 10 9 11 11 13 26 26 14 27 27 15 28 28 16 29 29 19 20 20 17 31 31 18 32 32 17 33 33 18 34 34 15 35 35 16 36 36 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41 103.9426 106.1061 97.0504 111.8495 107.1102 109.0209 104.9643 113.7158 111.3133 110.2685 105.9449 110.5716 109.9849 112.4666 111.6816 106.2462 118.4782 121.9187 119.5867 119.9062 120.3412 119.7525 120.2357 119.3578 120.4063 120.0062 120.2741 119.7141 120.0558 120.6221 119.3221 120.0521 119.5271 120.4199 119.7941 118.8667 121.217 120.0682 119.8787 120.053 120.1827 119.8527 119.9638 120.2291 119.8008 119.9701 120.1628 119.76 120.0769 119.8206 120.0704 120.109 119.8425 120.0452 120.1118 119.4259 119.9975 120.5762 119.2516 121.1226 119.6252 119.8764 119.9515 120.172 120.0149 120.0035 119.9814 120.2128 119.9398 119.8473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3 3 3 12 12 12 3 3 5 5 30 30 30 2 2 2 6 6 6 7 7 7 2 2 5 5 7 7 2 2 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 1 1 20 20 1 1 19 19 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 37 37 12 12 38 38 19 19 39 39 20 20 40 40 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 5 5 12 12 12 12 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 24 25 4 24 25 19 20 19 20 5 6 7 1 24 25 1 24 25 1 24 25 8 10 8 10 8 10 9 11 9 11 9 11 13 26 13 26 15 28 15 28 14 27 14 27 16 29 16 29 17 31 17 31 18 32 18 32 17 33 17 33 18 34 18 34 21 37 21 37 22 38 22 38 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 36 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 -74.4042 163.4732 46.4433 177.0102 54.8877 -62.1423 -0.1993 175.8316 106.5638 -77.4053 62.9147 -60.5382 -178.6655 20.2742 141.178 -99.4681 140.7844 -98.3118 21.0421 -93.9377 26.9662 146.3201 -28.7122 152.767 -148.1415 33.3377 86.0255 -92.4953 175.1018 -5.0277 -69.356 110.5145 57.8227 -122.3069 -179.2925 0.5182 -0.7363 179.0744 179.1514 -0.8408 0.6466 -179.3456 179.4902 -1.3741 -0.381 178.7546 -179.5262 0.7998 0.3445 -179.3296 0.3456 -179.7908 -179.4631 0.4005 0.1266 179.7964 -179.0139 0.6559 -0.1682 179.8208 179.8241 -0.1869 -0.0534 -179.8816 179.6177 -0.2105 176.3151 -3.4224 0.3796 -179.3579 -176.4152 3.3235 -0.4429 179.2959 0.1371 -179.9655 -179.7263 0.1711 0.1653 179.8919 -179.5041 0.2225 -0.2259 179.8768 179.7852 -0.1122 -0.202 -179.9285 179.6257 -0.1008 -0.087 -179.9903 179.6489 -0.2543 0.2143 -179.9652 -179.5284 0.2921 -0.1348 -179.9875 179.7682 -0.0845 0.0705 179.9234 -179.7501 0.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 13838 LenP2D= 43114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.62D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00267 0.00510 0.00580 0.00852 0.01436 0.01587 0.01691 0.01969 0.02034 0.02079 0.02091 0.02093 0.02095 0.02097 0.02098 0.02104 0.02106 0.02109 0.02111 0.02111 0.02112 0.02115 0.02117 0.02119 0.02121 0.02129 0.02134 0.02147 0.02177 0.02200 0.02291 0.02992 0.04757 0.05360 0.07211 0.07953 0.08712 0.09356 0.09875 0.12485 0.15167 0.15301 0.15811 0.15946 0.15955 0.15994 0.15996 0.15998 0.16000 0.16002 0.16002 0.16005 0.16018 0.16033 0.16049 0.16145 0.18046 0.18205 0.19988 0.20716 0.21989 0.22002 0.22014 0.22024 0.22066 0.22073 0.22724 0.23627 0.24027 0.24751 0.25457 0.27591 0.28189 0.29818 0.30880 0.31284 0.31684 0.33178 0.33804 0.34124 0.34625 0.34746 0.34798 0.34889 0.34922 0.34950 0.34962 0.34988 0.34998 0.35004 0.35007 0.35030 0.35076 0.35293 0.41030 0.41566 0.41799 0.41861 0.41968 0.41996 0.42507 0.43437 0.44924 0.45529 0.45626 0.45685 0.45724 0.45765 0.45882 0.45982 0.46117 0.46255 0.46634 0.46784 0.51902 0.80567 RFO step: Lambda=-6.89758895D-08. 1 2 0.00101234 0.00000044 0.00000024 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.21065 3.71862 3.59214 2.76653 1.93775 2.93538 2.92719 2.92106 2.08127 2.07971 2.67676 2.67924 2.67966 2.67864 2.67022 2.06577 2.67214 2.07275 2.66879 2.07038 2.66544 2.06753 2.65318 2.66012 2.67187 2.07128 2.66872 2.07119 2.67299 2.07110 2.67420 2.07093 2.07112 2.07072 2.67275 2.07327 2.67490 2.07158 2.67441 2.06975 2.67461 2.06976 2.07019 1.78655 1.79822 1.68182 1.86135 1.88153 1.86920 1.93277 1.85080 1.97539 1.94872 1.92592 1.83041 1.83626 2.00514 1.91544 1.94158 2.08060 2.12002 2.08183 2.14763 2.06222 2.07286 2.09876 2.06344 2.12070 2.10626 2.10732 2.06960 2.10110 2.09679 2.08485 2.10523 2.06388 2.11395 2.03685 2.09789 2.14757 2.10056 2.08872 2.09391 2.09705 2.09022 2.09592 2.09806 2.08998 2.09510 2.10002 2.08984 2.09332 2.08602 2.09960 2.09753 2.08494 2.09834 2.09989 2.06249 2.07519 2.14545 2.06179 2.12015 2.10124 2.09774 2.08913 2.09631 2.09603 2.08901 2.09813 2.10057 2.09216 2.09043 -0.77963 -2.94829 1.28528 -2.61002 1.50451 -0.54511 -0.04199 3.05584 1.77829 -1.40707 -0.89321 -2.87821 1.27643 1.14863 -3.07011 -0.86712 -3.13731 -1.07286 1.13012 -0.99511 1.06933 -3.01087 0.31519 -2.86793 -1.69049 1.40957 2.43371 -0.74941 -2.64095 0.53435 -0.52587 2.64943 1.56099 -1.54690 3.10294 -0.06375 0.00195 3.11845 -3.09594 0.07778 0.00410 -3.10537 -3.11242 0.03259 -0.00473 3.14028 3.10897 -0.04875 -0.00039 3.12507 -0.00853 3.13076 -3.12419 0.01511 0.00704 -3.13234 -3.13790 0.00591 -0.00361 -3.13416 3.10607 -0.02448 0.00324 3.13887 -3.12176 0.01387 3.11627 -0.01440 0.01980 -3.11087 -3.11694 0.01913 -0.02199 3.11409 0.00899 -3.14086 -3.13029 0.00304 -0.00413 -3.14059 3.13524 -0.00122 -0.00294 -3.13628 3.12758 -0.00576 -0.00097 3.13550 -3.13659 -0.00012 -0.00569 3.14089 3.12451 -0.01209 0.01007 -3.13745 -3.12607 0.00959 -0.00531 -3.13926 3.13126 -0.00268 0.00305 3.13701 -3.13258 0.00138 0.00001 0.00011 -0.00006 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 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 -0.00002 -0.00002 0.00001 0.00001 0.00001 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-0.00008 0.00001 -0.00001 0.00005 0.00003 0.00002 -0.00003 -0.00003 -0.00008 -0.00013 -0.00002 -0.00009 0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00006 0.00005 0.00009 0.00002 -0.00003 -0.00001 -0.00006 -0.00007 0.00004 -0.00005 0.00006 -0.00011 0.00001 -0.00006 0.00006 0.00013 0.00002 0.00002 -0.00009 0.00009 -0.00003 0.00009 -0.00003 -0.00004 -0.00004 -0.00009 -0.00008 -0.00004 -0.00005 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00005 0.00004 0.00006 0.00066 -0.00031 -0.00006 -0.00015 -0.00002 -0.00005 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00004 0.00003 0.00026 0.00001 0.00011 -0.00002 -0.00010 -0.00028 0.00030 -0.00020 -0.00017 -0.00008 0.00006 0.00025 0.00011 0.00004 -0.00006 0.00002 -0.00002 0.00009 -0.00006 -0.00005 -0.00001 0.00005 0.00005 0.00008 -0.00013 0.00002 -0.00006 0.00004 0.00002 0.00007 -0.00009 0.00017 -0.00010 -0.00007 0.00002 0.00003 -0.00006 0.00001 -0.00008 0.00008 -0.00005 0.00003 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00005 0.00002 -0.00005 0.00006 -0.00001 0.00005 -0.00002 -0.00003 0.00003 -0.00006 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00003 -0.00013 0.00002 0.00002 -0.00019 -0.00004 -0.00005 -0.00079 -0.00087 -0.00068 -0.00076 0.00035 0.00041 -0.00002 -0.00021 -0.00053 -0.00013 -0.00013 -0.00046 -0.00006 0.00000 -0.00032 0.00007 0.00020 0.00010 0.00019 0.00009 0.00042 0.00032 -0.00034 -0.00065 -0.00054 -0.00085 -0.00066 -0.00097 -0.00016 -0.00018 -0.00006 -0.00007 0.00014 0.00007 0.00004 -0.00003 -0.00033 -0.00028 -0.00001 0.00004 0.00026 0.00027 -0.00003 -0.00003 0.00007 0.00008 0.00009 0.00010 0.00005 0.00003 0.00000 -0.00002 -0.00004 0.00005 0.00003 0.00012 0.00004 0.00003 0.00003 0.00003 -0.00004 0.00012 0.00006 0.00021 0.00010 0.00011 0.00001 0.00002 -0.00007 0.00002 -0.00008 0.00002 -0.00004 0.00009 -0.00002 0.00011 0.00005 -0.00004 -0.00003 -0.00013 0.00000 -0.00013 0.00000 -0.00012 -0.00008 -0.00009 -0.00024 -0.00026 -0.00006 -0.00008 -0.00007 -0.00009 0.00003 0.00006 0.00004 0.00008 0.00004 0.00001 0.00006 0.00003 3.21071 3.71928 3.59183 2.76647 1.93760 2.93535 2.92714 2.92108 2.08125 2.07970 2.67678 2.67925 2.67967 2.67861 2.67021 2.06576 2.67213 2.07278 2.66878 2.07035 2.66547 2.06751 2.65317 2.66016 2.67188 2.07128 2.66872 2.07119 2.67296 2.07109 2.67419 2.07092 2.07113 2.07072 2.67275 2.07328 2.67487 2.07158 2.67440 2.06974 2.67460 2.06977 2.07019 1.78665 1.79826 1.68185 1.86161 1.88154 1.86931 1.93275 1.85069 1.97510 1.94903 1.92572 1.83023 1.83618 2.00520 1.91569 1.94169 2.08065 2.11995 2.08185 2.14761 2.06231 2.07280 2.09871 2.06344 2.12076 2.10631 2.10740 2.06947 2.10113 2.09672 2.08489 2.10525 2.06396 2.11387 2.03702 2.09778 2.14750 2.10058 2.08875 2.09385 2.09705 2.09013 2.09600 2.09801 2.09001 2.09511 2.10005 2.08980 2.09332 2.08606 2.09955 2.09755 2.08490 2.09840 2.09988 2.06254 2.07517 2.14542 2.06182 2.12009 2.10126 2.09772 2.08912 2.09633 2.09604 2.08905 2.09809 2.10056 2.09220 2.09041 -0.77976 -2.94827 1.28529 -2.61021 1.50447 -0.54515 -0.04278 3.05496 1.77761 -1.40783 -0.89287 -2.87780 1.27642 1.14843 -3.07064 -0.86726 -3.13743 -1.07332 1.13006 -0.99511 1.06900 -3.01080 0.31539 -2.86783 -1.69030 1.40966 2.43413 -0.74909 -2.64129 0.53370 -0.52641 2.64858 1.56033 -1.54786 3.10278 -0.06393 0.00190 3.11837 -3.09580 0.07785 0.00413 -3.10540 -3.11275 0.03231 -0.00474 3.14032 3.10923 -0.04848 -0.00043 3.12505 -0.00846 3.13084 -3.12410 0.01520 0.00709 -3.13231 -3.13790 0.00589 -0.00365 -3.13411 3.10610 -0.02436 0.00328 3.13890 -3.12173 0.01389 3.11624 -0.01428 0.01986 -3.11066 -3.11684 0.01924 -0.02198 3.11411 0.00892 -3.14084 -3.13037 0.00306 -0.00417 -3.14051 3.13522 -0.00112 -0.00288 -3.13632 3.12755 -0.00589 -0.00097 3.13536 -3.13658 -0.00025 -0.00577 3.14080 3.12427 -0.01234 0.01001 -3.13753 -3.12614 0.00951 -0.00529 -3.13920 3.13131 -0.00261 0.00309 3.13702 -3.13252 0.00140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000012 0.005014 0.001012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.054533e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 3 5 12 4 30 5 6 7 24 25 8 10 9 11 13 26 14 27 15 28 16 29 19 20 17 31 18 32 17 33 18 34 35 36 21 37 22 38 23 39 23 40 41 1.699 1.9678 1.9009 1.464 1.0254 1.5533 1.549 1.5458 1.1014 1.1005 1.4165 1.4178 1.418 1.4175 1.413 1.0932 1.414 1.0969 1.4123 1.0956 1.4105 1.0941 1.404 1.4077 1.4139 1.0961 1.4122 1.096 1.4145 1.096 1.4151 1.0959 1.096 1.0958 1.4144 1.0971 1.4155 1.0962 1.4152 1.0953 1.4153 1.0953 1.0955 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 3 5 4 2 2 2 5 5 6 1 1 1 4 4 24 4 4 8 4 4 9 6 6 13 7 7 14 6 6 15 7 7 16 1 1 19 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 12 12 21 12 12 22 19 19 23 20 20 23 21 21 22 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 12 12 30 5 6 7 6 7 7 4 24 25 24 25 25 8 10 10 9 11 11 13 26 26 14 27 27 15 28 28 16 29 29 19 20 20 17 31 31 18 32 32 17 33 33 18 34 34 15 35 35 16 36 36 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41 102.362 103.0302 96.3615 106.6476 107.8035 107.0974 110.7397 106.0428 113.1814 111.6537 110.3469 104.8745 105.2101 114.886 109.7466 111.2444 119.2097 121.4681 119.28 123.0502 118.1564 118.7659 120.25 118.2266 121.5072 120.6796 120.7405 118.5796 120.3844 120.1371 119.4532 120.6208 118.2519 121.1207 116.7028 120.2001 123.0466 120.353 119.6747 119.9721 120.152 119.7605 120.0873 120.2098 119.7469 120.0402 120.322 119.7388 119.9383 119.5204 120.2984 120.1795 119.4585 120.2262 120.3147 118.1718 118.8997 122.9254 118.1316 121.4756 120.392 120.1914 119.698 120.1099 120.0938 119.6916 120.2138 120.3537 119.8719 119.773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 3 3 12 12 12 3 3 5 5 30 30 30 2 2 2 6 6 6 7 7 7 2 2 5 5 7 7 2 2 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 1 1 20 20 1 1 19 19 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 37 37 12 12 38 38 19 19 39 39 20 20 40 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 5 5 12 12 12 12 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 24 25 4 24 25 19 20 19 20 5 6 7 1 24 25 1 24 25 1 24 25 8 10 8 10 8 10 9 11 9 11 9 11 13 26 13 26 15 28 15 28 14 27 14 27 16 29 16 29 17 31 17 31 18 32 18 32 17 33 17 33 18 34 18 34 21 37 21 37 22 38 22 38 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 36 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 -44.6697 -168.9247 73.6409 -149.5429 86.2021 -31.2323 -2.4061 175.0865 101.8885 -80.6189 -51.1774 -164.9091 73.1341 65.8119 -175.9043 -49.6825 -179.7544 -61.4706 64.7513 -57.0159 61.2679 -172.5103 18.0588 -164.3205 -96.8581 80.7626 139.441 -42.9383 -151.3154 30.6161 -30.1303 151.8011 89.438 -88.6306 177.7853 -3.6528 0.1119 178.6738 -177.3844 4.4564 0.2346 -177.9246 -178.3284 1.8673 -0.271 179.9247 178.1307 -2.7932 -0.0225 179.0536 -0.489 179.3794 -179.0029 0.8655 0.4032 -179.47 -179.7884 0.3384 -0.2068 -179.5741 177.965 -1.4023 0.1856 179.8439 -178.8638 0.7946 178.5492 -0.8253 1.1345 -178.2399 -178.5878 1.0963 -1.2602 178.4239 0.5153 -179.958 -179.3527 0.174 -0.2365 -179.9428 179.6363 -0.0701 -0.1682 -179.6955 179.1972 -0.33 -0.0554 179.6507 -179.7131 -0.007 -0.3261 179.9599 179.0214 -0.6925 0.5771 -179.7626 -179.1106 0.5497 -0.3045 -179.8666 179.4083 -0.1538 0.1749 179.7374 -179.4836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 AuxInfo=1/0/N:17,18,23,13,15,14,16,21,22,8,10,9,11,19,20,5,6,7,12,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.3/rA:41S3OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s4;s4;s6;s7;s6;s7;s1;s8;s9;s10;s11;s13s15;s14s16;s12;s12;s19;s20;s21s22;s5;s5;s8;s9;s10;s11;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.554387 0.000000 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3.365166 1.416482 3.767128 0.000000 3.436460 3.767488 4.188671 2.605946 3.017306 3.436261 1.418017 4.805434 0.000000 5.040467 3.751601 5.656139 2.588907 3.240528 1.417790 3.026443 2.445599 3.402851 0.000000 4.273493 2.821514 4.021543 2.542921 3.838367 3.363261 1.417476 4.292973 2.440199 3.895829 0.000000 1.900880 4.391060 2.820689 4.221847 2.883491 5.283616 4.988226 5.842130 5.144537 6.073981 6.055828 0.000000 6.416804 4.111448 6.527706 3.864578 4.560010 2.453502 4.933022 1.413020 5.834303 2.821783 5.413199 7.013137 0.000000 4.521054 4.896663 5.139570 3.899109 4.408866 4.661980 2.460984 6.007511 1.414034 4.469717 2.821774 6.295282 6.968022 0.000000 6.354532 4.863331 6.949016 3.885035 4.466774 2.455632 4.395856 2.824939 4.748266 1.412262 5.107762 7.203706 2.443508 5.698927 0.000000 5.186320 4.208802 5.004855 3.853234 5.004348 4.602671 2.456716 5.600002 2.818461 4.849475 1.410488 7.059838 6.612811 2.441854 5.995149 0.000000 6.952882 5.012694 7.326921 4.389226 5.015315 2.841106 5.194142 2.452523 5.817851 2.450618 5.764318 7.622965 1.413895 6.844547 1.414484 6.792218 0.000000 5.296409 5.079263 5.498887 4.391419 5.241435 5.145316 2.846929 6.347137 2.449488 5.097885 2.451016 7.169900 7.311622 1.412228 6.262279 1.415127 7.282987 0.000000 2.825443 4.597681 2.942927 4.850026 3.737656 5.887845 5.771668 6.163344 6.183600 6.886520 6.653510 1.404004 7.343041 7.338263 7.955889 7.738609 8.161900 8.048413 0.000000 2.878695 5.501472 4.145497 5.049451 3.538527 5.909963 5.758422 6.545117 5.634546 6.444153 6.976025 1.407674 7.564645 6.753963 7.473047 7.908060 7.984968 7.816813 2.471497 0.000000 4.151205 5.856280 4.343758 6.101046 4.897554 6.978580 7.111018 7.121641 7.474954 7.931434 8.035920 2.417988 8.173367 8.651311 8.883175 9.140569 8.995916 9.423442 1.414360 2.840270 0.000000 4.188810 6.585395 5.229845 6.259911 4.748505 6.996714 7.100998 7.451599 7.031393 7.552564 8.303974 2.421603 8.370592 8.165970 8.455422 9.284565 8.835556 9.228902 2.841735 1.415498 2.455708 0.000000 4.688960 6.733666 5.307454 6.708044 5.313809 7.468609 7.685473 7.707904 7.838066 8.225404 8.766321 2.788969 8.648414 9.012212 9.107392 9.830423 9.304563 9.946981 2.452862 2.452736 1.415236 1.415341 0.000000 2.489568 3.434031 3.766845 2.250707 1.101361 2.787661 2.923096 3.849901 2.871474 3.053054 4.316034 3.239275 4.833490 4.234242 4.223955 5.318569 4.991306 5.292455 4.342351 3.461261 5.370898 4.692144 5.513402 0.000000 2.493951 2.603372 3.123324 2.186130 1.100535 2.740681 3.525614 3.176490 4.100932 3.666619 4.651039 2.711579 4.306910 5.497610 4.676900 5.916687 4.947064 6.276604 3.280003 3.390392 4.279147 4.363472 4.734103 1.817296 0.000000 4.978761 2.272574 4.676614 2.718371 3.488965 2.160121 4.032205 1.093161 5.227268 3.426258 4.411629 5.608449 2.192287 6.435942 3.917729 5.787636 3.451756 6.676650 5.693787 6.483503 6.640807 7.324230 7.391416 4.224526 3.127565 0.000000 3.216329 4.160751 4.367992 2.843902 2.708326 3.551348 2.191780 4.939540 1.096852 3.367073 3.443163 4.672580 5.900300 2.164832 4.664525 3.915084 5.793256 3.432757 5.859985 4.919846 7.048018 6.294084 7.230692 2.200580 3.771920 5.429907 0.000000 4.878110 4.161592 5.686351 2.802858 3.311366 2.184084 2.748283 3.441359 2.677120 1.095597 3.727252 6.063366 3.916936 3.623375 2.171736 4.450415 3.438772 4.413759 7.040758 6.335754 8.134053 7.535944 8.349951 2.888841 3.995675 4.331750 2.568323 0.000000 4.634544 2.432981 4.033839 2.695070 4.125540 3.389715 2.162047 3.974147 3.423770 4.192100 1.094089 6.284243 5.106864 3.915623 5.281960 2.186707 5.676714 3.448984 6.669500 7.333605 8.028120 8.584896 8.886936 4.797413 4.730363 3.889957 4.339504 4.295854 0.000000 2.618205 1.025413 1.672397 2.013667 2.513082 3.296056 2.746720 3.672825 3.881027 4.550158 3.088906 3.812730 5.083433 4.946925 5.749129 4.351401 5.974305 5.145242 3.932027 5.052363 5.261828 6.139604 6.224326 3.569758 2.712716 3.168619 4.246924 4.805327 2.808126 0.000000 7.182228 4.717657 7.140831 4.733189 5.393309 3.443752 5.872129 2.175208 6.857651 3.917821 6.246035 7.633576 1.096075 7.993741 3.438176 7.469049 2.179199 8.267332 7.794232 8.225623 8.523211 8.915565 9.051104 5.755716 4.983850 2.527075 6.944000 5.012878 5.796455 5.664508 0.000000 5.049603 5.869363 5.883004 4.780544 5.049396 5.481956 3.450243 6.871382 2.177006 5.111407 3.917770 6.705041 7.765756 1.096027 6.265200 3.437681 7.511877 2.178895 7.857216 6.971304 9.108908 8.363100 9.329779 4.678652 6.146401 7.362486 2.482821 4.137518 5.011542 5.874522 8.822706 0.000000 7.082939 5.852416 7.815607 4.762258 5.252777 3.445972 5.055302 3.920881 5.154916 2.175225 5.768657 7.943429 3.438440 5.940424 1.095979 6.473740 2.180382 6.556579 8.799729 8.076149 9.705394 9.057942 9.820338 4.828217 5.545812 5.013570 4.999090 2.494881 6.067455 6.701092 4.346493 6.354070 0.000000 6.084282 4.829995 5.675139 4.716046 5.958073 5.393927 3.446207 6.231011 3.914336 5.695487 2.173467 7.947893 7.193742 3.436087 6.740318 1.095887 7.428314 2.179790 8.516211 8.874348 9.925797 10.233810 10.702383 6.351972 6.806295 6.335280 5.010968 5.386139 2.519648 4.968190 7.964616 4.345491 7.222591 0.000000 8.018086 6.071825 8.405332 5.485154 6.067322 3.937094 6.258285 3.446295 6.830797 3.443982 6.780959 8.607888 2.182629 7.799968 2.181886 7.749319 1.095991 8.221055 9.125907 8.900996 9.884713 9.677418 10.139571 5.987772 5.945291 4.362000 6.779417 4.342816 6.672494 7.041712 2.514406 8.420730 2.514112 8.338404 0.000000 6.248517 6.138429 6.435045 5.487077 6.307743 6.202715 3.942702 7.393521 3.443504 6.067012 3.444522 8.118724 8.307540 2.180179 7.157272 2.183739 8.211486 1.095780 9.009835 8.726869 10.382845 10.141200 10.889445 6.310672 7.354646 7.733304 4.335231 5.330506 4.357927 6.169593 9.259062 2.513320 7.352544 2.515146 9.104289 0.000000 2.884383 4.079766 2.351667 4.633610 3.835733 5.759414 5.526030 5.946590 6.135089 6.901697 6.206497 2.159577 7.201470 7.243906 8.005116 7.304729 8.140835 7.773890 1.097130 3.446809 2.211558 3.937867 3.465348 4.651285 3.425707 5.333325 6.005357 7.113885 6.088118 3.312062 7.601872 7.878324 8.917896 7.980573 9.131135 8.730816 0.000000 3.020473 5.749451 4.561887 5.032372 3.527972 5.832203 5.546317 6.650601 5.171325 6.139511 6.843175 2.189689 7.616085 6.213855 7.169971 7.661826 7.850360 7.394190 3.463774 1.096235 3.936412 2.185277 3.448258 3.135111 3.638002 6.757148 4.323476 5.873160 7.347098 5.385979 8.380850 6.292759 7.649739 8.682688 8.753549 8.257352 4.344284 0.000000 5.001101 6.342830 4.883833 6.791448 5.724361 7.643008 7.851822 7.627355 8.338907 8.692657 8.665523 3.414034 8.656834 9.511547 9.604004 9.799336 9.591393 10.190346 2.175995 3.935508 1.095265 3.447537 2.181217 6.301540 5.030472 7.022254 7.990534 8.977451 8.541343 5.734486 8.889457 10.028445 10.478682 10.513052 10.454636 11.151809 2.553534 5.031617 0.000000 5.055303 7.502551 6.235010 7.041460 5.495781 7.670627 7.834181 8.165295 7.622979 8.070671 9.100912 3.417904 8.982935 8.716512 8.891523 10.034908 9.321658 9.868279 3.936993 2.176955 3.448238 1.095272 2.182430 5.252313 5.155823 8.136506 6.782288 7.997170 9.450936 7.113677 9.545575 8.800542 9.393429 11.022575 10.103263 10.749046 5.033042 2.512644 4.352438 0.000000 5.784345 7.734995 6.353160 7.741068 6.349451 8.424723 8.760573 8.578543 8.912157 9.164773 9.842873 3.884468 9.439436 10.090232 9.969551 10.921199 10.099733 11.039471 3.443812 3.443424 2.178852 2.177880 1.095500 6.516952 5.707852 8.245370 8.276455 9.323112 9.936760 7.245837 9.770313 10.384341 10.667068 11.788693 10.878317 11.980147 4.375750 4.351451 2.510317 2.510503 0.000000 0.3215108 0.1621352 0.1277826 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= 265 265 267 267 268 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 13753 LenP2D= 42701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.98D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 266 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1319.49235468895 -1319.29528440975 0.197070279196 -1319.70094524688 -0.405660837131 -1319.90372830247 -0.202783055593 -1319.99704985987 -0.093321557396 -1320.00160361915 -0.004553759276 -1320.00378399301 -0.002180373859 -1320.00406421570 -0.000280222693 -1320.00409769635 -0.000033480653 -1320.00410209488 -0.000004398524 -1320.00428966023 -0.000187565358 -1320.00428918279 0.000000477448 -1320.00429025556 -0.000001072774 -1320.00429045257 -0.000000197008 -1320.00429048664 -0.000000034071 -1320.00429048782 -0.000000001178 -1320.00429048803 -0.000000000216 -1320.00429048809 -0.000000000052 -1320.00429049 18 1.315830825680e+03 -7.069287922506e+03 2.444945278969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.32946149e-01 1.41202018e-01 1.59078143e+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 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007613435 -0.116671892 0.073121759 0.016190942 0.000058982 -0.024320870 0.008467920 0.105971650 -0.117569021 0.008783456 0.000061745 0.000609698 0.012003910 0.016824085 0.038509576 -0.006745972 -0.004819415 0.001449861 -0.002051893 0.004371880 -0.001510886 0.003454041 -0.005472350 -0.008617445 -0.001887433 0.003511015 0.003413197 -0.003552673 0.000902554 0.004323430 -0.001804858 -0.000621855 -0.013197238 -0.023535006 0.005498246 0.014027791 0.006763112 0.000807170 -0.005371995 0.000858366 0.000165010 0.009912811 -0.001621923 0.005266443 0.008269048 0.001778240 -0.006983452 -0.004092972 0.006957122 0.007970625 0.002357514 0.003633476 -0.009699384 0.003894178 0.003503854 0.010904088 -0.012104602 0.000607425 -0.007559272 0.005851056 -0.003783585 0.005506855 -0.002217731 -0.002341214 -0.005041549 0.006982576 -0.010120687 0.001932666 0.004361691 -0.001275291 -0.004065246 -0.001268036 -0.004676088 0.000411891 -0.008657569 -0.000733044 -0.000753229 -0.000299144 -0.000225139 0.003796574 0.003245742 -0.004636146 -0.000354530 0.003113096 -0.000368083 0.001284478 0.001950845 -0.003516171 -0.006562430 0.003278709 0.003656438 0.000739494 -0.002820808 0.000921324 -0.000294503 0.005105978 -0.000572464 0.003002016 0.004024989 0.000724426 -0.003893823 -0.002786739 0.003176638 0.003834347 0.001106411 0.001802371 -0.004567176 0.002258960 0.002376280 -0.001817663 -0.000677652 0.003266849 -0.004438991 0.000863892 -0.002421528 0.003299286 -0.001646694 -0.001332308 -0.002973431 0.003539935 -0.004111250 0.000469090 0.001586660 0.117569021 0.020145997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1320.05795743127 -1320.05800792709 -0.000050495815 -1320.05799406983 0.000013857255 -1320.05800894902 -0.000014879190 -1320.05829761385 -0.000288664827 -1320.05829833101 -0.000000717157 -1320.05829806019 0.000000270812 -1320.05829855181 -0.000000491621 -1320.05829856600 -0.000000014190 -1320.05829856831 -0.000000002303 -1320.05829856860 -0.000000000291 -1320.05829856860 -0.000000000005 -1320.05829856857 0.000000000038 -1320.05829857 13 1.314174160322e+03 -6.999396840846e+03 2.411142240442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.200337 -18.743434 -18.733393 -9.979382 -9.954448 -9.946980 -9.938304 -9.931961 -9.929100 -9.928627 -9.926998 -9.914811 -9.914698 -9.908890 -9.907196 -9.905079 -9.904879 -9.904206 -9.903878 -9.903330 -9.902624 -9.897753 -9.896665 -7.796868 -5.817560 -5.815577 -5.809423 -0.919556 -0.884514 -0.802436 -0.780665 -0.771270 -0.736616 -0.711115 -0.699689 -0.678712 -0.673695 -0.671792 -0.669378 -0.627645 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0.354523 0.357508 0.360967 0.364380 0.365915 0.369614 0.376838 0.379398 0.385631 0.391064 0.394950 0.395533 0.400309 0.405273 0.407740 0.415792 0.418989 0.424271 0.425460 0.430110 0.439996 0.444965 0.453535 0.462314 0.464293 0.472831 0.479532 0.488938 0.491280 0.495857 0.517292 0.528054 0.536720 0.556833 0.567394 0.576318 0.587372 0.592450 0.593056 0.602396 0.608353 0.619827 0.623238 0.631468 0.634391 0.645126 0.645590 0.669978 0.673795 0.680961 0.703212 0.713634 0.723566 0.734927 0.749144 0.753173 0.773762 0.803989 0.825509 0.846131 0.878124 0.881054 0.891296 0.899677 0.909848 0.914874 0.922700 0.934889 0.939803 0.954029 0.958056 0.968547 0.990519 0.995331 1.000999 1.018024 1.035613 1.059516 1.067493 1.077186 1.106975 1.119828 1.139404 1.152347 1.161798 1.173456 1.178444 1.196755 1.199705 1.240331 1.256573 1.273177 1.305569 1.323513 1.350897 1.377600 1.422966 1.458329 1.505520 1.520969 1.575272 1.824778 5.080646 5.154391 5.208592 7.491516 22.264886 22.306401 22.387777 22.509562 22.531722 22.536910 22.559243 22.561485 22.576381 22.593485 22.619890 22.643341 22.652363 22.682753 22.683777 22.695897 22.704175 22.751397 22.777825 22.794622 41.461348 41.610093 191.750904 121.096489 29.120629 29.116955 15.959572 15.954257 15.954577 15.955379 15.956255 15.956105 15.956264 15.954760 15.954073 15.954258 15.954430 15.955659 15.956073 15.955647 15.956032 15.954434 15.955779 15.955865 15.954310 15.954413 18.399344 17.462613 17.466207 17.474802 2.344723 2.606624 1.564615 1.549806 1.493682 1.822276 1.725972 1.624974 1.707362 1.613795 1.644965 1.631946 2.056165 1.599145 1.480836 1.471666 1.597088 1.523448 1.519149 1.483300 1.111403 1.067467 1.104437 1.382763 1.441876 1.421542 1.235852 1.413812 1.299017 1.376172 1.204741 1.376651 1.614071 1.482288 1.321524 1.216993 1.292403 1.594058 1.188292 1.557632 1.426399 1.229207 1.227619 1.430867 1.399752 1.531689 1.440520 1.396950 1.998575 1.202178 1.156053 1.420736 1.156031 1.152586 1.528862 2.049407 2.034158 2.295778 1.609028 1.385332 2.239924 1.547437 1.572284 1.706772 1.530962 2.046140 2.359951 1.281152 1.695632 1.701199 1.382377 1.526538 1.383867 1.489519 1.378643 1.179472 1.286221 1.203267 1.318051 1.145314 1.200838 1.207698 1.377371 1.326690 1.358723 1.343791 1.344889 1.363708 1.608623 1.586565 1.188495 1.459007 1.440567 1.372046 1.015961 1.157268 1.306194 1.381176 1.420048 1.266397 1.372066 1.322828 1.524546 1.353589 1.481500 1.394925 1.420442 1.536812 1.652071 1.731029 1.564441 1.527771 1.590766 1.466169 1.709666 1.495489 1.616515 1.723878 1.563184 2.056585 1.594421 1.534352 1.637299 1.709975 1.808311 1.627610 1.666659 1.611390 1.804914 1.730858 1.901352 1.784836 1.973493 1.735659 1.807750 1.855168 2.044350 2.057848 2.098135 1.898646 1.815848 2.238548 1.739840 1.781690 2.126481 2.061184 2.002161 2.116677 2.157816 2.308967 1.769854 1.911250 2.148217 2.349508 2.057269 2.353369 2.755789 2.853516 2.053666 2.244752 2.705841 3.105695 2.196310 2.316350 1.961547 2.103310 2.110118 2.140057 2.726811 2.694798 2.814192 2.415068 2.603508 2.668586 2.350464 2.655792 2.622137 2.773909 2.798983 2.815541 2.940216 2.894237 2.851752 2.874537 2.865098 2.911797 2.992621 2.893935 2.943512 2.912265 3.098414 3.017811 3.115975 2.996726 3.053118 3.079269 3.006117 2.861606 2.666727 2.709054 2.659309 2.859661 2.637215 3.120760 2.683972 2.637409 2.744925 2.742733 2.793979 2.763580 2.833218 3.059477 2.941648 2.843949 2.948648 3.074374 2.947529 3.422672 4.171249 5.238839 13.858070 13.853470 13.838101 29.800401 57.408177 57.407966 57.405782 57.407087 57.406342 57.410369 57.406342 57.406068 57.404371 57.399251 57.394208 57.396368 57.396911 57.394893 57.399626 57.397507 57.394251 57.382400 57.381851 57.385552 105.851911 105.843752 495.426332 1.314174160322D+03 PT14896.600S 2018-04-19T01:11:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 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0.000014122 -0.000003337 0.000006377 -0.000008976 0.000002325 -0.000002996 0.000001457 0.000027740 0.000026734 -0.000012259 -0.000002141 0.000004953 0.000001361 -0.000000808 0.000009475 0.000001420 0.000001868 0.000003598 -0.000005241 0.000001903 0.000005763 -0.000001667 -0.000004470 0.000006152 -0.000006347 0.000002208 0.000001878 -0.000004847 -0.000003300 -0.000006760 0.000001776 0.000003708 -0.000001957 -0.000000301 0.000001681 -0.000003619 0.000003329 -0.000003823 -0.000003201 0.000001270 -0.000001887 -0.000005101 0.000007044 304.2777999999998 AuxInfo=1/0/N:17,18,23,13,15,14,16,21,22,8,10,9,11,19,20,5,6,7,12,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.3/rA:41S3OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s4;s4;s6;s7;s6;s7;s1;s8;s9;s10;s11;s13s15;s14s16;s12;s12;s19;s20;s21s22;s5;s5;s8;s9;s10;s11;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000298572 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H18O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2777999999998 0 1 AuxInfo=1/0/N:17,18,23,13,15,14,16,21,22,8,10,9,11,19,20,5,6,7,12,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.3/rA:41S3OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s4;s4;s6;s7;s6;s7;s1;s8;s9;s10;s11;s13s15;s14s16;s12;s12;s19;s20;s21s22;s5;s5;s8;s9;s10;s11;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20026.inp" -scrdir="/scratch/" chk=000298572-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 000298572 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000374 0.000077 0.095875 0.025852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.810430e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1954.0221727878 274 636 274 85 85 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 AuxInfo=1/0/N:17,18,23,13,15,14,16,21,22,8,10,9,11,19,20,5,6,7,12,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.3/rA:41S3OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s4;s4;s6;s7;s6;s7;s1;s8;s9;s10;s11;s13s15;s14s16;s12;s12;s19;s20;s21s22;s5;s5;s8;s9;s10;s11;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.232593 0.000000 1.699004 2.649530 0.000000 2.900125 1.463984 3.111890 0.000000 1.967806 2.438585 2.861888 1.553333 0.000000 4.268380 2.424060 4.572218 1.549004 2.478336 0.000000 3.266274 2.476963 3.516766 1.545757 2.586995 2.560432 0.000000 5.116356 2.707295 5.128105 2.558778 3.365166 1.416482 3.767129 0.000000 3.436460 3.767488 4.188671 2.605946 3.017306 3.436261 1.418017 4.805434 0.000000 5.040467 3.751602 5.656140 2.588907 3.240528 1.417790 3.026444 2.445600 3.402851 0.000000 4.273492 2.821513 4.021543 2.542922 3.838367 3.363262 1.417476 4.292974 2.440199 3.895830 0.000000 1.900881 4.391060 2.820690 4.221847 2.883492 5.283616 4.988226 5.842130 5.144538 6.073982 6.055828 0.000000 6.416803 4.111447 6.527706 3.864577 4.560010 2.453502 4.933022 1.413020 5.834303 2.821782 5.413199 7.013137 0.000000 4.521054 4.896663 5.139569 3.899108 4.408865 4.661980 2.460984 6.007511 1.414034 4.469717 2.821774 6.295282 6.968022 0.000000 6.354533 4.863331 6.949016 3.885035 4.466774 2.455632 4.395856 2.824940 4.748266 1.412262 5.107763 7.203706 2.443508 5.698927 0.000000 5.186320 4.208802 5.004855 3.853234 5.004347 4.602671 2.456715 5.600002 2.818461 4.849475 1.410488 7.059838 6.612810 2.441854 5.995149 0.000000 6.952880 5.012694 7.326921 4.389226 5.015314 2.841106 5.194142 2.452523 5.817851 2.450617 5.764318 7.622965 1.413895 6.844546 1.414483 6.792217 0.000000 5.296409 5.079263 5.498887 4.391419 5.241435 5.145316 2.846929 6.347138 2.449488 5.097886 2.451016 7.169901 7.311622 1.412228 6.262280 1.415128 7.282987 0.000000 2.825442 4.597681 2.942927 4.850025 3.737656 5.887845 5.771668 6.163343 6.183600 6.886521 6.653509 1.404004 7.343040 7.338262 7.955889 7.738609 8.161899 8.048412 0.000000 2.878695 5.501473 4.145497 5.049451 3.538527 5.909964 5.758423 6.545117 5.634547 6.444154 6.976025 1.407674 7.564645 6.753963 7.473048 7.908060 7.984968 7.816813 2.471497 0.000000 4.151204 5.856281 4.343758 6.101045 4.897554 6.978580 7.111018 7.121641 7.474954 7.931434 8.035920 2.417988 8.173367 8.651311 8.883175 9.140569 8.995916 9.423442 1.414360 2.840269 0.000000 4.188810 6.585395 5.229845 6.259911 4.748505 6.996714 7.100998 7.451599 7.031393 7.552564 8.303974 2.421603 8.370591 8.165969 8.455422 9.284565 8.835555 9.228902 2.841735 1.415498 2.455708 0.000000 4.688960 6.733666 5.307454 6.708043 5.313809 7.468609 7.685473 7.707903 7.838066 8.225405 8.766321 2.788968 8.648413 9.012211 9.107392 9.830423 9.304562 9.946981 2.452863 2.452735 1.415236 1.415341 0.000000 2.489567 3.434030 3.766845 2.250706 1.101361 2.787662 2.923096 3.849901 2.871474 3.053055 4.316034 3.239275 4.833490 4.234241 4.223956 5.318568 4.991306 5.292455 4.342351 3.461261 5.370898 4.692143 5.513402 0.000000 2.493950 2.603372 3.123324 2.186130 1.100535 2.740682 3.525615 3.176491 4.100932 3.666620 4.651039 2.711578 4.306911 5.497610 4.676901 5.916687 4.947064 6.276604 3.280002 3.390391 4.279146 4.363471 4.734103 1.817296 0.000000 4.978761 2.272574 4.676614 2.718371 3.488965 2.160121 4.032206 1.093160 5.227268 3.426258 4.411629 5.608450 2.192287 6.435941 3.917729 5.787636 3.451756 6.676650 5.693787 6.483504 6.640807 7.324231 7.391416 4.224526 3.127566 0.000000 3.216329 4.160751 4.367992 2.843901 2.708327 3.551349 2.191781 4.939540 1.096853 3.367073 3.443164 4.672580 5.900300 2.164831 4.664525 3.915084 5.793255 3.432758 5.859986 4.919846 7.048018 6.294084 7.230692 2.200580 3.771920 5.429907 0.000000 4.878110 4.161592 5.686351 2.802858 3.311366 2.184083 2.748283 3.441359 2.677121 1.095597 3.727252 6.063367 3.916935 3.623375 2.171737 4.450415 3.438771 4.413759 7.040758 6.335755 8.134053 7.535944 8.349951 2.888841 3.995676 4.331750 2.568323 0.000000 4.634543 2.432981 4.033838 2.695070 4.125539 3.389715 2.162046 3.974147 3.423769 4.192101 1.094088 6.284243 5.106864 3.915622 5.281961 2.186707 5.676713 3.448984 6.669500 7.333605 8.028119 8.584895 8.886935 4.797412 4.730363 3.889957 4.339504 4.295853 0.000000 2.618204 1.025413 1.672397 2.013667 2.513082 3.296057 2.746720 3.672825 3.881027 4.550159 3.088906 3.812730 5.083433 4.946925 5.749130 4.351401 5.974305 5.145242 3.932026 5.052363 5.261828 6.139604 6.224326 3.569757 2.712716 3.168619 4.246924 4.805328 2.808126 0.000000 7.182227 4.717658 7.140831 4.733189 5.393308 3.443752 5.872130 2.175208 6.857651 3.917822 6.246036 7.633576 1.096076 7.993741 3.438177 7.469049 2.179200 8.267333 7.794232 8.225623 8.523211 8.915565 9.051104 5.755716 4.983851 2.527075 6.944000 5.012878 5.796456 5.664508 0.000000 5.049604 5.869363 5.883005 4.780545 5.049396 5.481956 3.450243 6.871382 2.177006 5.111407 3.917770 6.705042 7.765756 1.096027 6.265200 3.437681 7.511876 2.178896 7.857216 6.971304 9.108909 8.363100 9.329779 4.678652 6.146401 7.362486 2.482821 4.137518 5.011542 5.874523 8.822707 0.000000 7.082939 5.852416 7.815607 4.762257 5.252777 3.445972 5.055302 3.920881 5.154916 2.175224 5.768658 7.943430 3.438440 5.940424 1.095978 6.473739 2.180381 6.556580 8.799729 8.076150 9.705394 9.057942 9.820338 4.828217 5.545812 5.013570 4.999091 2.494881 6.067454 6.701093 4.346494 6.354069 0.000000 6.084282 4.829995 5.675139 4.716047 5.958073 5.393928 3.446207 6.231011 3.914336 5.695488 2.173467 7.947894 7.193742 3.436087 6.740319 1.095888 7.428314 2.179790 8.516210 8.874349 9.925798 10.233810 10.702383 6.351972 6.806295 6.335280 5.010968 5.386139 2.519649 4.968191 7.964617 4.345491 7.222590 0.000000 8.018086 6.071825 8.405332 5.485154 6.067322 3.937094 6.258285 3.446296 6.830798 3.443981 6.780959 8.607888 2.182629 7.799968 2.181886 7.749318 1.095992 8.221056 9.125906 8.900996 9.884713 9.677418 10.139570 5.987772 5.945291 4.362000 6.779418 4.342816 6.672494 7.041713 2.514407 8.420730 2.514112 8.338404 0.000000 6.248517 6.138428 6.435044 5.487077 6.307742 6.202714 3.942702 7.393521 3.443503 6.067012 3.444522 8.118724 8.307540 2.180179 7.157273 2.183738 8.211485 1.095779 9.009834 8.726869 10.382845 10.141199 10.889444 6.310672 7.354646 7.733303 4.335230 5.330505 4.357927 6.169593 9.259062 2.513320 7.352544 2.515145 9.104289 0.000000 2.884384 4.079766 2.351668 4.633610 3.835733 5.759414 5.526030 5.946590 6.135090 6.901697 6.206496 2.159578 7.201469 7.243905 8.005117 7.304730 8.140834 7.773890 1.097129 3.446809 2.211558 3.937867 3.465348 4.651284 3.425707 5.333325 6.005358 7.113885 6.088118 3.312061 7.601871 7.878325 8.917896 7.980573 9.131135 8.730816 0.000000 3.020474 5.749451 4.561887 5.032372 3.527973 5.832204 5.546317 6.650601 5.171325 6.139511 6.843175 2.189689 7.616084 6.213855 7.169971 7.661826 7.850360 7.394190 3.463774 1.096235 3.936412 2.185276 3.448258 3.135112 3.638002 6.757149 4.323476 5.873160 7.347097 5.385979 8.380850 6.292759 7.649739 8.682688 8.753549 8.257351 4.344285 0.000000 5.001101 6.342831 4.883834 6.791448 5.724361 7.643008 7.851822 7.627355 8.338908 8.692657 8.665523 3.414034 8.656834 9.511547 9.604004 9.799336 9.591392 10.190346 2.175995 3.935508 1.095265 3.447537 2.181217 6.301540 5.030472 7.022255 7.990535 8.977451 8.541343 5.734486 8.889457 10.028446 10.478682 10.513052 10.454636 11.151809 2.553533 5.031617 0.000000 5.055303 7.502551 6.235010 7.041460 5.495781 7.670627 7.834181 8.165294 7.622979 8.070671 9.100912 3.417904 8.982934 8.716511 8.891524 10.034908 9.321657 9.868279 3.936993 2.176955 3.448238 1.095272 2.182430 5.252313 5.155822 8.136506 6.782288 7.997170 9.450935 7.113677 9.545575 8.800542 9.393429 11.022575 10.103262 10.749045 5.033042 2.512643 4.352438 0.000000 5.784346 7.734995 6.353161 7.741068 6.349452 8.424723 8.760574 8.578543 8.912158 9.164774 9.842873 3.884468 9.439436 10.090232 9.969552 10.921200 10.099732 11.039472 3.443813 3.443424 2.178852 2.177881 1.095500 6.516952 5.707852 8.245371 8.276455 9.323113 9.936760 7.245837 9.770313 10.384342 10.667069 11.788693 10.878317 11.980147 4.375750 4.351451 2.510318 2.510503 0.000000 C20H18O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 AuxInfo=1/0/N:17,18,23,13,15,14,16,21,22,8,10,9,11,19,20,5,6,7,12,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.3/rA:41S3OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s4;s4;s6;s7;s6;s7;s1;s8;s9;s10;s11;s13s15;s14s16;s12;s12;s19;s20;s21s22;s5;s5;s8;s9;s10;s11;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3215108 0.1621352 0.1277826 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= 15931 NPrTT= 80736 LenC2= 13753 LenP2D= 42701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.98D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 265 266 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1319.52119212505 -1318.63981022741 0.881381897641 -1319.52060005183 -0.880789824424 -1319.80643071717 -0.285830665343 -1320.04804477384 -0.241614056666 -1320.04289252297 0.005152250872 -1320.05576273396 -0.012870210993 -1320.05819919358 -0.002436459615 -1320.05823716738 -0.000037973806 -1320.05825670363 -0.000019536245 -1320.05824188569 0.000014817934 -1320.05824073680 0.000001148895 -1320.05824270732 -0.000001970527 -1320.05824283222 -0.000000124894 -1320.05824299666 -0.000000164441 -1320.05824300382 -0.000000007164 -1320.05824300417 -0.000000000352 -1320.05824300420 -0.000000000025 -1320.05824300426 -0.000000000064 -1320.05824300 19 1.314174413194e+03 -6.999397179454e+03 2.411142350468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132179. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.95D+02 6.30D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.43D+02 1.98D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 8.37D-01 9.17D-02. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.13D-04 1.30D-03. 100 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.03D-07 2.29D-05. 10 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 9.51D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.54D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 605 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.135 -17.531 231.644 3.642 -6.342 214.579 425.359 -43.235 415.088 12.484 -12.602 517.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4678.200S 2018-04-19T01:31:03.000+02:00 -88.20033 -18.74343 -18.73338 -9.97938 -9.95446 -9.94698 -9.93831 -9.93197 -9.92911 -9.92863 -9.92700 -9.91480 -9.91469 -9.90888 -9.90719 -9.90508 -9.90488 -9.90420 -9.90388 -9.90333 -9.90262 -9.89775 -9.89666 -7.79686 -5.81755 -5.81557 -5.80942 -0.91955 -0.88451 -0.80244 -0.78066 -0.77127 -0.73662 -0.71112 -0.69969 -0.67871 -0.67369 -0.67179 -0.66938 -0.62765 -0.58143 -0.57075 -0.54895 -0.54779 -0.54106 -0.53531 -0.50799 -0.48687 -0.47184 -0.45806 -0.43867 -0.42911 -0.42820 -0.41975 -0.41236 -0.40777 -0.39897 -0.39799 -0.39345 -0.38707 -0.38434 -0.37190 -0.37073 -0.36760 -0.35827 -0.34845 -0.33727 -0.32620 -0.32423 -0.31888 -0.31655 -0.30897 -0.30506 -0.29798 -0.29615 -0.27243 -0.25188 -0.24941 -0.23277 -0.22548 -0.22220 -0.21672 -0.21444 -0.20885 -0.19689 -0.07301 -0.06168 -0.04797 -0.04504 -0.03946 -0.03622 -0.03221 -0.01871 -0.00764 0.06115 0.07768 0.08823 0.09135 0.09901 0.10278 0.10837 0.11050 0.11638 0.12417 0.12953 0.13224 0.13494 0.13941 0.14378 0.14608 0.14905 0.15936 0.16444 0.17301 0.18099 0.18860 0.19765 0.20009 0.20352 0.20776 0.21963 0.22357 0.22775 0.24086 0.24939 0.25273 0.25558 0.25947 0.26524 0.26672 0.27153 0.27892 0.28187 0.28312 0.29643 0.30096 0.30541 0.31757 0.32089 0.32581 0.33288 0.33599 0.34072 0.34389 0.35076 0.35452 0.35751 0.36099 0.36437 0.36589 0.36961 0.37684 0.37943 0.38561 0.39108 0.39497 0.39553 0.40030 0.40526 0.40774 0.41580 0.41902 0.42430 0.42547 0.43010 0.43998 0.44494 0.45353 0.46234 0.46429 0.47286 0.47954 0.48893 0.49127 0.49587 0.51730 0.52806 0.53677 0.55683 0.56738 0.57632 0.58738 0.59245 0.59307 0.60239 0.60836 0.61983 0.62324 0.63146 0.63440 0.64514 0.64562 0.66993 0.67380 0.68098 0.70322 0.71364 0.72355 0.73492 0.74912 0.75318 0.77376 0.80397 0.82549 0.84612 0.87814 0.88105 0.89131 0.89969 0.90987 0.91488 0.92271 0.93489 0.93980 0.95404 0.95806 0.96856 0.99053 0.99533 1.00099 1.01805 1.03564 1.05952 1.06749 1.07718 1.10697 1.11983 1.13940 1.15235 1.16183 1.17346 1.17843 1.19675 1.19970 1.24032 1.25659 1.27317 1.30557 1.32348 1.35090 1.37762 1.42297 1.45831 1.50553 1.52096 1.57527 1.82478 5.08064 5.15442 5.20861 7.49152 22.26488 22.30640 22.38778 22.50956 22.53171 22.53691 22.55924 22.56149 22.57638 22.59349 22.61988 22.64334 22.65237 22.68276 22.68378 22.69590 22.70418 22.75139 22.77783 22.79463 41.46135 41.61011 191.75091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.650507 -0.477837 -0.617726 0.026741 -0.808560 0.391189 0.395333 -0.390976 -0.387187 -0.387716 -0.372676 -0.118482 -0.222877 -0.251275 -0.239684 -0.223896 -0.239467 -0.239580 -0.241895 -0.248372 -0.211449 -0.210002 -0.223041 0.271460 0.335987 0.294752 0.224577 0.254261 0.280570 0.368370 0.225370 0.223989 0.223830 0.226263 0.227104 0.228275 0.308500 0.243733 0.239643 0.236429 0.235815 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O C C C C C C C C C C C C C C C C C C C C 0.650507 -0.109467 -0.617726 0.026741 -0.201114 0.391189 0.395333 -0.096224 -0.162610 -0.133455 -0.092106 -0.118482 0.002493 -0.027286 -0.015853 0.002367 -0.012363 -0.011305 0.066604 -0.004639 0.028194 0.026427 0.012774 0.00000 -9.52351914e-01 6.42487989e-01 1.72177194e+00 2.75134874e+02 -1.75312033e+01 2.31644364e+02 3.64241886e+00 -6.34205098e+00 2.14578603e+02 -7.8380 -3.9818 -0.0004 0.0003 0.0014 2.3832 18.9320 25.8815 31.3617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7715 25.8553 31.3508 39.2435 43.8510 63.2065 81.9429 103.9633 168.9683 183.5124 204.9312 216.6731 237.4663 246.6039 276.3312 299.4079 332.1958 353.5661 387.7328 401.9489 403.8573 406.0696 413.2333 453.4291 472.5304 481.1656 522.5745 554.7715 588.0166 605.7790 615.7524 616.7145 646.2830 657.6801 698.1035 702.4976 704.8615 707.8085 738.8283 756.3904 760.9442 774.9990 812.3961 849.7874 855.1883 857.0969 859.5330 899.9225 930.5821 932.1379 936.3816 977.2411 979.6679 980.6433 984.3118 986.2133 989.7650 989.9267 1000.1907 1000.7909 1007.1899 1010.6395 1023.8941 1027.2928 1039.0894 1045.6964 1074.2172 1079.3992 1088.2941 1133.8033 1165.9218 1171.5137 1172.0092 1174.0171 1176.5333 1187.5515 1190.2777 1212.0891 1245.0522 1300.4420 1309.2320 1315.5377 1379.3766 1381.5890 1382.8499 1401.1071 1429.9564 1431.2635 1434.6789 1454.7378 1472.6989 1478.8963 1488.7528 1582.2803 1589.6158 1591.1254 1599.5916 1606.5403 1611.5237 2934.3331 3046.4078 3113.2752 3121.5764 3126.4925 3127.8148 3129.4048 3131.2468 3139.1525 3139.8604 3140.6167 3143.9150 3153.8056 3157.2002 3158.9716 3168.8753 3170.4978 3177.1262 5.2221 4.2848 5.3107 4.0115 4.4538 4.7948 6.1356 5.1737 6.3462 5.6981 4.8108 4.4494 5.4029 5.1856 5.3836 6.1220 8.4132 4.0480 4.8174 3.1478 2.8631 2.9417 7.2590 4.0370 4.0244 3.5962 4.0417 5.8147 3.7789 6.4798 6.4070 6.4227 5.6647 6.6319 2.5234 3.7430 1.9706 1.7011 11.5642 1.4847 1.8557 2.0278 1.0975 2.2963 1.2447 1.2661 1.2420 2.3887 1.4317 1.3727 1.7555 2.0042 2.1170 2.1547 1.5862 1.4153 5.6692 5.3986 1.3302 1.3508 1.3930 3.4689 2.7023 2.1538 2.9976 2.1071 1.5703 1.5632 1.6283 1.7306 1.4204 1.0768 1.0765 1.3762 1.1098 1.1809 1.2116 1.6402 1.8504 1.3130 1.3519 1.3367 8.4010 8.7313 8.9910 1.1055 2.1637 2.1729 2.2210 2.0453 1.8130 2.2047 1.3504 5.8390 6.1182 6.1936 6.7391 6.0533 6.1005 1.0709 1.0557 1.0861 1.0845 1.0870 1.0871 1.0886 1.0885 1.1025 1.0910 1.0991 1.0939 1.0959 1.0969 1.0989 1.1013 1.0980 1.0952 0.0011 0.0017 0.0031 0.0036 0.0050 0.0113 0.0243 0.0329 0.1068 0.1131 0.1190 0.1231 0.1795 0.1858 0.2422 0.3233 0.5470 0.2982 0.4267 0.2996 0.2751 0.2858 0.7303 0.4890 0.5294 0.4905 0.6503 1.0544 0.7698 1.4010 1.4313 1.4392 1.3940 1.6901 0.7246 1.0883 0.5768 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