Gaussian 09 GINC-KIMIK2021 CBGUSER 000047753 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 394.2927999999997 0 1 AuxInfo=1/0/N:29,27,28,23,24,25,26,20,21,18,22,14,15,11,13,9,10,12,19,16,17,8,5,2,3,4,6,7,1/E:(2,3)(6,7)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1,27.1,28.1/rA:42SO1O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;;s1;s1;;;s9;s9;s8s10;s1s12;;s14;s2s9s14;s3s10s15;s11s13;s5s11;s14;s15;s19;s20;s21s23;s22;s22;s25;s26;s27s28;s18;s20;s21;s8;s8;s23;s24;s25;s26;s4;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24071.inp" -scrdir="/scratch/" chk=000047753.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000047753 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 32 16 16 16 16 16 16 14 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 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 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 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 R44 R45 1 1 1 1 2 3 4 5 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 4 6 7 13 16 17 39 19 12 33 34 10 11 16 12 17 18 19 13 18 15 16 20 17 21 30 22 23 31 24 32 25 26 24 35 36 27 37 28 38 29 40 29 41 42 1.633 1.4535 1.4526 1.7533 1.2245 1.2247 0.9862 1.2376 1.4161 1.0098 1.0101 1.3964 1.4001 1.4771 1.4 1.4771 1.3952 1.4592 1.3953 1.3934 1.3966 1.4771 1.4 1.4772 1.4001 1.087 1.4915 1.3952 1.0867 1.3951 1.0866 1.3766 1.3766 1.3937 1.0862 1.0862 1.3949 1.0844 1.3948 1.0855 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 4 4 4 6 6 7 1 12 12 33 10 10 11 9 9 12 9 9 18 8 8 10 1 1 12 15 15 16 14 14 17 2 2 9 3 3 10 11 11 13 5 5 11 14 14 23 15 15 24 19 19 25 20 20 24 21 21 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 1 1 1 1 1 1 4 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 7 13 7 13 13 39 33 34 34 11 16 16 12 17 17 18 19 19 10 13 13 12 18 18 16 20 20 17 21 21 9 14 14 10 15 15 13 30 30 11 22 22 23 31 31 24 32 32 25 26 26 24 35 35 23 36 36 27 37 37 28 38 38 29 40 40 29 41 41 28 42 42 107.1583 108.2897 104.9805 120.9519 107.7171 106.6785 115.4131 121.3453 120.393 118.2169 119.9202 120.4771 119.6027 119.9156 120.4836 119.6008 119.982 124.4391 115.5788 122.0923 117.9299 119.9778 121.7544 118.1408 120.1048 120.4711 119.9164 119.6125 120.4766 119.9198 119.6036 122.216 118.7334 119.0506 122.5412 118.4177 119.041 120.0996 118.8523 121.048 120.0716 117.6733 122.2551 119.9801 121.4623 118.5576 119.9768 121.4998 118.5234 118.662 118.6411 122.6968 120.1023 119.9478 119.9499 120.1046 119.9512 119.9443 118.6552 123.5021 117.8427 118.6465 122.6729 118.6807 119.9943 120.027 119.9787 120.0037 120.0151 119.9812 120.0035 119.9978 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 6 7 13 4 4 6 6 7 7 33 33 34 34 11 11 16 16 10 10 16 16 10 10 11 11 9 9 17 17 9 9 12 12 9 9 19 19 9 9 18 18 8 8 10 10 1 1 12 12 16 16 20 20 15 15 20 20 15 15 16 16 14 14 21 21 14 14 17 17 5 5 11 11 14 14 31 31 15 15 32 32 19 19 26 26 19 19 25 25 20 20 35 35 22 22 37 37 22 22 38 38 25 25 40 40 26 26 41 41 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 4 4 4 13 13 13 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 39 39 39 12 18 12 18 12 18 10 13 10 13 12 17 12 17 18 19 18 19 2 14 2 14 8 13 8 13 3 15 3 15 13 30 13 30 5 22 5 22 1 18 1 18 11 30 11 30 17 21 17 21 2 9 2 9 23 31 23 31 3 10 3 10 24 32 24 32 25 26 25 26 24 35 24 35 23 36 23 36 27 37 27 37 28 38 28 38 21 36 21 36 29 40 29 40 29 41 29 41 28 42 28 42 27 42 27 42 -52.6444 175.3684 61.7059 70.0738 -109.998 -175.9672 3.961 -44.7166 135.2116 177.7509 -2.3174 0.2285 -179.8398 0.0275 -179.9958 179.9997 -0.0237 -0.0182 179.9648 -179.9906 -0.0076 -179.9624 0.0206 0.0098 179.9929 179.9091 -0.0212 -0.0677 -179.9981 179.903 0.0232 -0.1203 180.0 0.0024 179.8952 -179.982 -0.0892 90.0319 -89.9807 -89.9845 90.0029 -0.0008 -179.9277 179.9324 0.0055 -179.9256 0.184 0.0039 -179.8865 0.0177 179.9975 -179.9798 0.0 179.9661 -0.0176 -0.0364 179.98 0.0062 -179.9888 -179.9914 0.0137 -179.905 -0.0202 0.1152 179.9999 -0.0129 -179.9886 179.9671 -0.0087 179.9902 -0.0018 0.0025 -179.9895 0.0005 179.9903 179.9956 -0.0146 0.0196 -179.9924 179.9961 -0.0159 -179.9834 0.0977 0.0082 -179.9106 179.9871 -0.0316 -0.0046 179.9767 -0.0134 179.9986 179.9967 0.0087 -0.0075 -179.9803 179.9159 -0.0569 0.0002 179.9956 -179.9818 0.0136 0.0035 -179.9913 179.9763 -0.0185 0.0003 179.995 -179.9952 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 20910 NPrTT= 108527 LenC2= 17346 LenP2D= 53626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.09D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00164 0.00358 0.00945 0.01177 0.01464 0.01634 0.01686 0.01749 0.01811 0.01821 0.01840 0.01880 0.01900 0.01926 0.02100 0.02115 0.02120 0.02121 0.02154 0.02157 0.02157 0.02157 0.02157 0.02160 0.02164 0.02177 0.02206 0.02265 0.02287 0.02362 0.02885 0.03429 0.03981 0.04348 0.04776 0.06812 0.08431 0.10361 0.11250 0.15379 0.15884 0.15984 0.15994 0.15998 0.16000 0.16000 0.16000 0.16005 0.16010 0.16140 0.16241 0.16357 0.18262 0.19000 0.21746 0.22000 0.22007 0.22053 0.22385 0.22600 0.23461 0.24169 0.24489 0.24592 0.24831 0.24934 0.24990 0.24998 0.25040 0.25073 0.25387 0.25779 0.27776 0.28655 0.31606 0.33785 0.34154 0.34941 0.35100 0.35197 0.35201 0.35211 0.35257 0.35262 0.35264 0.35269 0.35340 0.35459 0.35535 0.36552 0.36736 0.39410 0.41182 0.41917 0.42506 0.43268 0.44220 0.45080 0.45431 0.45540 0.45922 0.46057 0.46172 0.46226 0.46423 0.46513 0.46580 0.47851 0.49249 0.49865 0.50720 0.52502 0.57078 0.61189 0.78468 0.80924 0.88779 0.93389 0.94973 RFO step: Lambda=-1.23931592D-07. 1 2 3 0.00159582 0.00000112 0.00000000 0.00000066 0.00000013 0.00000013 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 R44 R45 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 A71 A72 A73 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 D107 D108 D109 3.51088 3.04810 3.07753 3.52987 2.40409 2.43551 1.89347 2.39330 2.57072 1.94256 1.95337 2.70565 2.67944 2.83791 2.75183 2.79273 2.67600 2.88274 2.71578 2.63225 2.68874 2.80497 2.67787 2.81624 2.67679 2.07062 2.82675 2.66172 2.06791 2.66316 2.06723 2.68245 2.68431 2.68112 2.06903 2.06934 2.66689 2.07101 2.66063 2.06907 2.67279 2.07007 2.67783 2.07007 2.07090 1.90230 1.87869 1.66578 2.09184 1.93799 1.93740 1.88180 2.09472 2.02573 2.15906 2.12583 2.10302 2.05334 2.09674 2.10285 2.08357 2.06819 2.18256 2.03126 2.12559 2.14535 2.01206 2.10308 2.01034 2.16894 2.10067 2.09472 2.08778 2.11486 2.08814 2.08016 2.09447 2.11944 2.06909 2.13059 2.07890 2.07364 2.09433 2.09935 2.08948 2.05791 2.13292 2.08248 2.09472 2.06623 2.12223 2.09619 2.06451 2.12249 2.12961 2.06719 2.08603 2.09457 2.09496 2.09365 2.09801 2.09278 2.09239 2.09773 2.09595 2.08943 2.09825 2.06499 2.11994 2.09477 2.09391 2.09450 2.09547 2.09444 2.09328 2.09411 2.09423 2.09484 1.12028 -1.17386 3.11812 1.51307 -1.58685 -2.80201 0.38125 -0.42886 2.75440 -3.02643 0.09356 0.02652 -3.13668 -0.00251 -3.13658 -3.09506 0.05405 -0.01343 -3.10088 3.08046 -0.00699 3.04494 -0.07644 -0.04961 3.11220 3.12785 0.00632 -0.02118 3.14047 3.12693 -0.00413 -0.00720 -3.13826 0.02535 -3.10965 3.11747 -0.01754 1.88478 -1.40397 -1.20370 1.79074 0.07205 -3.11518 -3.08986 0.00610 3.07571 -0.07244 -0.02244 3.11261 0.00001 3.13385 -3.13441 -0.00057 -3.07211 0.04896 0.06234 -3.09977 -0.00273 3.13689 -3.13720 0.00242 3.12825 -0.02355 -0.00563 3.12575 0.00359 -3.13666 3.13759 -0.00265 2.90829 -0.20434 -0.07957 3.09099 0.00301 -3.14028 -3.13655 0.00335 -0.00333 3.14043 3.13687 -0.00256 -3.11461 0.01419 -0.00228 3.12651 3.11876 -0.02530 0.00539 -3.13867 0.00002 3.13945 -3.13988 -0.00045 -0.00221 3.13563 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-0.00009 -0.00017 -0.00019 -0.00007 -0.00009 0.00009 0.00017 -0.00001 0.00007 0.00032 0.00028 0.00043 0.00038 0.00009 0.00020 0.00010 0.00022 -0.00011 -0.00015 -0.00013 -0.00016 -0.00005 0.00014 -0.00012 0.00006 -0.00024 -0.00035 -0.00016 -0.00027 -0.00023 -0.00005 -0.00035 -0.00017 0.00027 0.00008 0.00010 -0.00009 0.00001 0.00003 0.00000 0.00002 -0.00028 -0.00024 -0.00027 -0.00023 0.00001 0.00001 0.00000 0.00000 0.00015 0.00019 0.00013 0.00017 -0.00003 -0.00002 -0.00002 -0.00001 0.00025 0.00023 0.00037 0.00035 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00102 -0.00027 0.00038 0.00023 0.00001 -0.00006 0.00003 -0.00002 0.00002 0.00002 -0.00003 -0.00006 -0.00001 0.00001 0.00005 0.00001 -0.00003 0.00008 0.00002 0.00002 -0.00001 -0.00005 0.00001 0.00003 0.00001 0.00000 -0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00030 0.00011 0.00048 0.00002 -0.00002 -0.00019 -0.00007 -0.00006 0.00009 -0.00009 0.00003 0.00006 -0.00008 0.00005 -0.00001 -0.00004 -0.00003 -0.00006 0.00008 0.00004 0.00007 -0.00011 0.00004 -0.00009 0.00007 -0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00003 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00004 0.00005 -0.00009 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00014 0.00013 0.00165 0.00122 0.00154 0.00110 0.00136 0.00093 0.00027 0.00018 -0.00043 -0.00052 -0.00021 -0.00028 -0.00030 -0.00038 -0.00005 0.00008 0.00005 0.00017 0.00107 0.00113 0.00097 0.00104 0.00031 0.00040 0.00039 0.00047 -0.00035 -0.00058 -0.00042 -0.00065 0.00008 0.00023 -0.00003 0.00011 -0.00114 -0.00110 -0.00101 -0.00097 -0.00076 -0.00029 -0.00085 -0.00038 0.00059 0.00045 0.00014 -0.00001 -0.00002 0.00009 -0.00010 0.00001 -0.00086 -0.00093 -0.00079 -0.00086 0.00006 0.00006 -0.00002 -0.00002 0.00057 0.00079 0.00046 0.00068 -0.00007 -0.00009 0.00003 0.00002 0.00098 0.00084 0.00094 0.00080 -0.00006 -0.00005 -0.00006 -0.00006 0.00007 0.00006 0.00008 0.00007 -0.00014 -0.00006 0.00000 0.00007 0.00012 0.00010 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00002 0.00004 0.00004 -0.00002 0.00000 -0.00004 -0.00003 0.00000 -0.00002 0.00000 -0.00002 3.50986 3.04784 3.07790 3.53010 2.40410 2.43544 1.89350 2.39328 2.57074 1.94259 1.95334 2.70559 2.67943 2.83792 2.75188 2.79274 2.67597 2.88283 2.71580 2.63227 2.68873 2.80493 2.67787 2.81627 2.67680 2.07062 2.82670 2.66169 2.06791 2.66314 2.06722 2.68246 2.68434 2.68111 2.06902 2.06933 2.66685 2.07101 2.66061 2.06907 2.67279 2.07007 2.67781 2.07006 2.07089 1.90200 1.87881 1.66626 2.09186 1.93797 1.93720 1.88173 2.09466 2.02582 2.15897 2.12586 2.10307 2.05326 2.09679 2.10284 2.08353 2.06817 2.18250 2.03134 2.12563 2.14542 2.01196 2.10312 2.01025 2.16901 2.10065 2.09472 2.08779 2.11490 2.08813 2.08013 2.09442 2.11947 2.06911 2.13060 2.07891 2.07362 2.09432 2.09939 2.08945 2.05796 2.13298 2.08238 2.09473 2.06620 2.12225 2.09620 2.06450 2.12249 2.12964 2.06718 2.08600 2.09457 2.09495 2.09366 2.09801 2.09277 2.09240 2.09774 2.09592 2.08945 2.09826 2.06494 2.11998 2.09479 2.09391 2.09448 2.09546 2.09443 2.09330 2.09410 2.09421 2.09486 1.12031 -1.17372 3.11826 1.51472 -1.58563 -2.80047 0.38235 -0.42750 2.75533 -3.02616 0.09374 0.02610 -3.13719 -0.00271 -3.13686 -3.09537 0.05367 -0.01348 -3.10080 3.08051 -0.00681 3.04601 -0.07530 -0.04864 3.11324 3.12817 0.00672 -0.02079 3.14095 3.12658 -0.00471 -0.00762 -3.13891 0.02544 -3.10942 3.11744 -0.01742 1.88364 -1.40506 -1.20471 1.78977 0.07129 -3.11547 -3.09070 0.00573 3.07630 -0.07199 -0.02230 3.11260 -0.00001 3.13394 -3.13451 -0.00055 -3.07297 0.04803 0.06155 -3.10063 -0.00267 3.13695 -3.13722 0.00240 3.12882 -0.02276 -0.00517 3.12643 0.00351 -3.13674 3.13762 -0.00263 2.90926 -0.20350 -0.07863 3.09179 0.00295 -3.14033 -3.13661 0.00329 -0.00326 3.14048 3.13695 -0.00249 -3.11475 0.01412 -0.00229 3.12658 3.11888 -0.02520 0.00538 -3.13870 0.00002 3.13946 -3.13989 -0.00045 -0.00219 3.13567 -3.13110 0.00675 -0.00398 3.13690 3.14018 -0.00213 0.00361 -3.14085 -3.13424 0.00449 -0.00053 -3.13926 -3.14141 0.00305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000018 0.007009 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.320340e-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 R44 R45 1 1 1 1 2 3 4 5 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 4 6 7 13 16 17 39 19 12 33 34 10 11 16 12 17 18 19 13 18 15 16 20 17 21 30 22 23 31 24 32 25 26 24 35 36 27 37 28 38 29 40 29 41 42 1.8579 1.613 1.6286 1.8679 1.2722 1.2888 1.002 1.2665 1.3604 1.028 1.0337 1.4318 1.4179 1.5018 1.4562 1.4778 1.4161 1.5255 1.4371 1.3929 1.4228 1.4843 1.4171 1.4903 1.4165 1.0957 1.4959 1.4085 1.0943 1.4093 1.0939 1.4195 1.4205 1.4188 1.0949 1.095 1.4113 1.0959 1.4079 1.0949 1.4144 1.0954 1.417 1.0954 1.0959 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 4 4 4 6 6 7 1 12 12 33 10 10 11 9 9 12 9 9 18 8 8 10 1 1 12 15 15 16 14 14 17 2 2 9 3 3 10 11 11 13 5 5 11 14 14 23 15 15 24 19 19 25 20 20 24 21 21 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 1 1 1 1 1 1 4 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 7 13 7 13 13 39 33 34 34 11 16 16 12 17 17 18 19 19 10 13 13 12 18 18 16 20 20 17 21 21 9 14 14 10 15 15 13 30 30 11 22 22 23 31 31 24 32 32 25 26 26 24 35 35 23 36 36 27 37 37 28 38 38 29 40 40 29 41 41 28 42 42 108.9939 107.641 95.4422 119.8538 111.0389 111.0048 107.8195 120.0187 116.0657 123.705 121.8012 120.494 117.6478 120.1346 120.4842 119.3798 118.4988 125.0513 116.3824 121.7871 122.9196 115.2827 120.4977 115.1841 124.2712 120.3592 120.0187 119.6208 121.1726 119.6416 119.1843 120.0046 121.4347 118.5503 122.074 119.1124 118.8109 119.9964 120.284 119.7185 117.9098 122.2075 119.3171 120.0189 118.3864 121.5947 120.1029 118.2876 121.6095 122.0176 118.4413 119.5205 120.0102 120.0323 119.9574 120.2072 119.9074 119.8852 120.1913 120.0892 119.7154 120.2208 118.3153 121.4637 120.0217 119.9721 120.0059 120.0614 120.0023 119.9363 119.9834 119.9907 120.0256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 6 7 13 4 4 6 6 7 7 33 33 34 34 11 11 16 16 10 10 16 16 10 10 11 11 9 9 17 17 9 9 12 12 9 9 19 19 9 9 18 18 8 8 10 10 1 1 12 12 16 16 20 20 15 15 20 20 15 15 16 16 14 14 21 21 14 14 17 17 5 5 11 11 14 14 31 31 15 15 32 32 19 19 26 26 19 19 25 25 20 20 35 35 22 22 37 37 22 22 38 38 25 25 40 40 26 26 41 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 4 4 4 13 13 13 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 39 39 39 12 18 12 18 12 18 10 13 10 13 12 17 12 17 18 19 18 19 2 14 2 14 8 13 8 13 3 15 3 15 13 30 13 30 5 22 5 22 1 18 1 18 11 30 11 30 17 21 17 21 2 9 2 9 23 31 23 31 3 10 3 10 24 32 24 32 25 26 25 26 24 35 24 35 23 36 23 36 27 37 27 37 28 38 28 38 21 36 21 36 29 40 29 40 29 41 29 41 28 42 28 42 27 42 27 64.1874 -67.2569 178.6554 86.6924 -90.92 -160.5435 21.8441 -24.5721 157.8155 -173.4017 5.3603 1.5197 -179.7182 -0.1435 -179.7126 -177.3339 3.097 -0.7697 -177.6673 176.4973 -0.4003 174.4622 -4.3796 -2.8423 178.316 179.2127 0.362 -1.2134 179.9358 179.1599 -0.2369 -0.4125 -179.8092 1.4527 -178.17 178.6179 -1.0047 107.9898 -80.4413 -68.9668 102.6021 4.1281 -178.4867 -177.0357 0.3496 176.2249 -4.1503 -1.2855 178.3393 0.0004 179.5566 -179.5886 -0.0324 -176.019 2.8054 3.5716 -177.604 -0.1564 179.7307 -179.7485 0.1387 179.2358 -1.3493 -0.3224 179.0925 0.2055 -179.7171 179.7705 -0.1521 166.6326 -11.7077 -4.5591 177.1006 0.1725 -179.9248 -179.711 0.1918 -0.1906 179.9332 179.7294 -0.1468 -178.4538 0.8128 -0.1309 179.1357 178.6917 -1.4496 0.3088 -179.8324 0.0009 179.8771 -179.902 -0.0258 -0.1264 179.6581 -179.3958 0.3887 -0.2289 179.73 179.9169 -0.1242 0.2079 -179.957 -179.5765 0.2585 -0.0303 -179.8652 -179.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 394.2927999999997 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6.706357 1.408520 2.451739 6.938368 0.000000 9.165713 5.087849 4.219238 9.429094 8.007834 10.291883 9.385508 6.640132 5.203952 5.003346 6.579384 6.305324 7.446393 2.827073 2.448465 4.311369 3.804545 7.583592 7.302740 2.448652 1.409282 7.658358 1.418789 0.000000 6.072024 3.450898 6.761270 5.712380 3.695007 6.322819 7.477139 6.459529 3.580417 4.672024 2.999738 5.223026 4.764310 4.920910 5.735554 3.747457 5.665322 3.763784 2.550302 5.607584 6.981763 1.419492 6.869625 7.472814 0.000000 7.339555 3.657256 8.378524 7.410583 2.862649 7.138919 8.813019 8.080095 4.746502 6.115007 3.894871 6.733471 6.077381 5.905494 7.032700 4.580830 7.159227 4.761242 2.505843 6.302521 8.292898 1.420477 7.677946 8.572500 2.453522 0.000000 7.248215 4.470657 7.869366 6.642503 4.865444 7.457537 8.675132 7.675351 4.906155 5.942665 4.410889 6.503275 6.067640 5.893108 6.749586 4.883753 6.807686 5.112705 3.837882 6.364045 7.878783 2.453866 7.544268 8.228517 1.411259 2.829166 0.000000 8.337173 4.627426 9.291772 8.147957 4.265559 8.159978 9.847805 9.078351 5.808322 7.129377 5.059357 7.765545 7.142625 6.732491 7.877093 5.544676 8.089303 5.883602 3.805805 6.979384 9.056422 2.452216 8.282277 9.233935 2.828647 1.407947 2.451880 0.000000 8.299611 4.973706 9.068540 7.811574 5.095274 8.303840 9.788996 8.903396 5.876606 7.058441 5.269407 7.669255 7.141025 6.728797 7.754092 5.674492 7.938203 6.031852 4.327901 7.008585 8.871249 2.832762 8.221795 9.077451 2.447343 2.447275 1.414379 1.417044 0.000000 2.830626 4.880042 6.207841 3.534524 2.984324 2.575738 4.335408 4.614183 3.435387 3.943607 2.184223 3.480297 2.157341 5.979571 6.270835 4.678894 5.421394 1.095727 2.679758 7.183804 7.664573 3.590817 8.419261 8.627900 3.973989 4.646783 5.222619 5.749732 5.994335 0.000000 8.834797 2.511923 5.814520 9.147487 5.664376 9.513554 9.590295 7.351157 4.182558 4.968039 5.091910 6.405791 6.968728 2.163327 3.440123 2.690970 4.699072 6.454220 5.091970 1.094292 3.926313 5.186446 2.190076 3.451423 5.367095 5.702515 6.019284 6.315509 6.461988 7.260949 0.000000 7.955984 5.808192 2.448432 8.225274 8.204855 9.275065 7.874705 5.053138 4.942073 4.152308 6.346558 5.116099 6.466414 3.435372 2.161432 4.681782 2.682952 6.992243 7.454052 3.925991 1.093929 8.009652 3.453535 2.190617 7.712556 9.166443 8.630371 9.946521 9.705449 8.087156 5.019775 0.000000 2.705126 6.969405 3.551505 3.380777 6.907925 4.236823 1.967044 1.027961 4.574316 3.389965 4.860967 2.075211 2.676189 6.229586 5.414081 5.912658 3.925677 4.063595 6.344584 7.626901 6.268420 7.273349 8.246603 7.650725 7.054947 8.642946 8.260154 9.649050 9.482374 4.754146 8.330756 5.997497 0.000000 4.193439 6.260496 1.775449 4.638324 7.023477 5.696316 3.761491 1.033677 4.021897 2.600255 4.821191 2.038344 3.360795 4.974928 3.912576 5.052199 2.463098 4.539148 6.338479 6.295281 4.565769 7.197579 6.712921 5.969913 6.911090 8.584095 8.086549 9.552455 9.335140 5.489460 7.136883 4.202288 1.817823 0.000000 10.446513 4.925189 6.137201 10.705433 8.069591 11.366854 10.912459 8.317666 5.989814 6.279890 7.175007 7.710391 8.615496 3.440144 3.928444 4.680333 5.418561 8.415397 7.464957 2.174022 3.441972 7.593881 1.094884 2.182462 7.554279 8.184706 8.103255 8.689234 8.651889 9.350257 2.529854 4.360006 9.341305 7.800883 0.000000 10.085123 6.161004 4.871609 10.322562 9.094697 11.265915 10.200689 7.409155 6.270668 5.974261 7.657163 7.210308 8.415372 3.922116 3.440239 5.406401 4.679384 8.625875 8.397751 3.439192 2.173502 8.733731 2.181818 1.095046 8.508224 9.629575 9.207398 10.247791 10.053133 9.681691 4.358393 2.528692 8.396684 6.647000 2.511148 0.000000 5.336680 3.550237 5.861330 4.877254 4.026732 5.822821 6.652709 5.502864 3.010600 3.865377 2.624631 4.336666 4.002699 4.521297 5.099806 3.456998 4.853466 3.246068 2.780532 5.402634 6.347198 2.185381 6.584775 6.993136 1.095933 3.448735 2.173946 3.924530 3.438580 3.657313 5.380104 6.973673 6.106249 5.937735 7.376034 8.014385 0.000000 7.634578 3.868786 8.790122 7.939612 2.520581 7.286974 9.078003 8.461698 5.096289 6.493163 4.193130 7.101818 6.397862 6.243933 7.412817 4.894973 7.555601 5.035073 2.675557 6.596982 8.678469 2.166098 7.988068 8.928666 3.435361 1.094902 3.923784 2.188696 3.449543 4.841572 5.936206 9.571328 9.000835 8.984537 8.462168 9.989021 4.339916 0.000000 2.365381 8.219536 6.806864 1.001981 7.198029 3.033544 3.039585 4.477429 6.119972 5.660605 5.577688 4.430850 3.660289 8.381947 8.033159 7.556212 6.736631 4.352956 6.572195 9.736489 9.135352 6.999216 10.653846 10.382649 6.542997 8.187934 7.387959 8.876894 8.520477 4.262735 10.147652 9.105112 3.953707 5.373510 11.694267 11.255034 5.751578 8.705627 0.000000 7.503878 5.185643 7.942800 6.650089 5.828488 7.854058 8.866787 7.795654 5.385293 6.233000 5.042929 6.740812 6.409183 6.248227 6.958395 5.413862 6.985888 5.637875 4.723377 6.721954 7.992123 3.446146 7.780004 8.359195 2.176296 3.924584 1.095434 3.444680 2.179468 5.810682 6.484375 8.670909 8.369319 8.156275 8.340262 9.279912 2.501769 5.019187 7.350265 0.000000 9.299276 5.421880 10.313710 9.153185 4.927017 9.012496 10.826658 10.123776 6.793075 8.146662 6.028199 8.798181 8.142749 7.602573 8.811113 6.443106 9.091333 6.845191 4.678530 7.725920 9.959749 3.444965 9.009497 10.047193 3.924077 2.173640 3.443791 1.095434 2.181118 6.638568 6.961866 10.885923 10.686727 10.601991 9.323275 11.042400 5.019957 2.527239 9.851773 4.348826 0.000000 9.238393 5.941809 9.955727 8.616368 6.167849 9.241077 10.730683 9.844200 6.896776 8.036658 6.339091 8.646921 8.139631 7.598099 8.616619 6.641454 8.852674 7.069594 5.423692 7.774438 9.661100 3.928633 8.912679 9.792825 3.439924 3.439483 2.179667 2.182441 1.095871 7.010639 7.198215 10.494235 10.418357 10.253061 9.263682 10.722276 4.342460 4.357926 9.275642 2.509980 2.512068 0.000000 0.1645925 0.1408015 0.0851628 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= 311 311 311 311 311 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 20910 NPrTT= 108527 LenC2= 17209 LenP2D= 52932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.23D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 309 309 309 309 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1709.46675786671 -1709.58952584322 -0.122767976514 -1709.49699427133 0.092531571894 -1707.81347407553 1.683520195802 -1710.06109301412 -2.247618938590 -1709.14412269795 0.916970316172 -1710.06849846143 -0.924375763482 -1709.12978672449 0.938711736935 -1710.21296244976 -1.083175725271 -1710.23474068323 -0.021778233471 -1710.23749397836 -0.002753295124 -1710.23773693742 -0.000242959058 -1710.23778317796 -0.000046240546 -1710.23778738672 -0.000004208758 -1710.23779026031 -0.000002873587 -1710.23779191928 -0.000001658971 -1710.23779246512 -0.000000545846 -1710.23775887936 0.000033585764 -1710.23777323569 -0.000014356327 -1710.23777192691 0.000001308776 -1710.23777335756 -0.000001430655 -1710.23777336757 -0.000000010003 -1710.23777336799 -0.000000000420 -1710.23777336821 -0.000000000222 -1710.23777336825 -0.000000000043 -1710.23777336819 0.000000000060 -1710.23777337 26 1.706242876700e+03 -9.744405274649e+03 3.460484646394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337450 IEndB= 337450 NGot= 939524096 MDV= 939308587 LenX= 939308587 LenY= 939203170 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05276817e+00 -1.66333488e+00 2.32698194e+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 42 16 8 8 8 8 8 8 7 6 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 -0.028864642 -0.076450795 0.021840843 0.040919294 -0.050124369 -0.018736184 -0.041697967 0.063725764 0.023960391 -0.008367656 0.022851066 0.084632836 0.003333362 0.003109999 -0.048162028 0.157946609 -0.022540701 -0.054973459 -0.093223839 0.126428049 -0.059421065 0.015923371 -0.029840854 -0.003196299 0.005308241 -0.003392657 -0.002037421 -0.022099716 -0.009374374 0.001440607 -0.002133146 0.008979070 0.010059504 -0.034945229 0.070621353 0.021073913 0.005991920 -0.046313537 -0.002302392 0.005042452 -0.001596193 -0.002171510 0.000569161 0.005806343 0.001119380 -0.031905398 0.027280749 0.014041460 0.029488504 -0.047574995 -0.017621355 0.002627510 0.006621131 0.000342855 0.008684045 -0.036171306 0.007529914 -0.000633966 -0.012182334 -0.002343732 -0.010855716 0.004499428 0.003610807 -0.026079096 0.035815478 -0.018369744 -0.000181964 -0.011944524 -0.002464455 -0.010493963 0.004289006 0.003480897 0.003111030 -0.000266759 0.030555056 0.019518647 -0.024385675 -0.007997568 -0.001341334 0.002401794 0.014386263 0.005918945 -0.008173191 -0.007042293 0.006138018 -0.006888367 0.010256002 0.005298837 0.003864319 -0.000775778 0.007237276 -0.000659085 -0.001974415 0.002288364 0.007143121 0.000921092 0.005074987 0.007631755 -0.005054422 -0.011273892 -0.008675499 0.000634911 -0.002412516 -0.005500882 -0.000649905 -0.005973180 -0.000082209 0.001356463 -0.005427476 0.006468047 -0.002209365 -0.004185645 0.004288496 -0.006333198 0.004854678 -0.001686394 0.003478147 -0.000134192 0.000589133 0.006709487 0.003615860 -0.004826910 -0.002034515 0.003339422 -0.003762493 0.004440273 0.157946609 0.029399856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1710.34677007587 -1710.34677117607 -0.000001100198 -1710.34676592406 0.000005252008 -1710.34697288709 -0.000206963034 -1710.34697873060 -0.000005843510 -1710.34696424819 0.000014482417 -1710.34698391478 -0.000019666591 -1710.34698542908 -0.000001514304 -1710.34698549318 -0.000000064096 -1710.34698549430 -0.000000001126 -1710.34698549447 -0.000000000169 -1710.34698549464 -0.000000000166 -1710.34698549461 0.000000000028 -1710.34698549 13 1.703131005031e+03 -9.603011880092e+03 3.392307051172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337450 IEndB= 337450 NGot= 939524096 MDV= 939308587 LenX= 939308587 LenY= 939203170 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. Fock matrices will be formed incrementally for 20 cycles. 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 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-0.099927 -0.095804 -0.070844 -0.061394 -0.048881 -0.032867 -0.018065 -0.015225 -0.009243 -0.005035 0.034379 0.063164 0.081456 0.085665 0.094331 0.097669 0.102927 0.106441 0.109157 0.118045 0.120782 0.125457 0.128247 0.131403 0.137944 0.148689 0.159849 0.160630 0.163494 0.176988 0.180183 0.185694 0.186029 0.194472 0.205324 0.207534 0.215043 0.224619 0.227071 0.230481 0.237082 0.239345 0.249156 0.251442 0.256926 0.262916 0.266032 0.268557 0.275224 0.277341 0.281959 0.284505 0.291865 0.296123 0.304444 0.315410 0.322905 0.327326 0.329505 0.333266 0.334882 0.336172 0.340477 0.345191 0.349178 0.350155 0.355277 0.358167 0.361432 0.366441 0.372773 0.379003 0.380715 0.388450 0.391222 0.394763 0.397458 0.401587 0.408693 0.412776 0.413777 0.422580 0.428617 0.429107 0.446524 0.451801 0.461238 0.464308 0.470397 0.478016 0.480381 0.484910 0.494539 0.499664 0.507528 0.512049 0.521969 0.532200 0.536415 0.538768 0.550334 0.557610 0.565532 0.579814 0.582268 0.582530 0.596785 0.599037 0.604021 0.609395 0.613687 0.618470 0.627132 0.635590 0.643358 0.649265 0.665435 0.669288 0.697678 0.704671 0.710998 0.713961 0.720848 0.731992 0.742946 0.762389 0.772938 0.781236 0.796344 0.798347 0.812409 0.820066 0.823625 0.843424 0.856473 0.863453 0.867507 0.878689 0.893386 0.901245 0.908233 0.919929 0.923961 0.935242 0.949105 0.953349 0.968300 0.985786 0.991393 1.002505 1.023374 1.030349 1.036495 1.044536 1.062830 1.072666 1.077660 1.091093 1.114275 1.124846 1.135585 1.151145 1.164651 1.189058 1.193735 1.202885 1.219767 1.234403 1.250303 1.266802 1.284746 1.306458 1.321539 1.348196 1.390968 1.410857 1.454788 1.460695 1.499047 1.580858 1.674646 1.722417 1.767478 4.994470 5.036489 5.075771 7.312654 22.218813 22.377153 22.416659 22.481437 22.522823 22.543933 22.547014 22.560716 22.570222 22.601064 22.622209 22.633398 22.667323 22.675352 22.685633 22.692746 22.700171 22.720138 22.760895 22.765248 22.785972 31.483019 41.340648 41.396094 41.433447 41.521625 41.545871 41.566403 191.548676 121.098374 29.119186 29.117990 29.118271 29.116217 29.117110 29.116662 22.044472 15.954229 15.953055 15.955150 15.954629 15.951632 15.951849 15.952555 15.952100 15.951592 15.951675 15.951570 15.955355 15.955464 15.953732 15.953725 15.953426 15.954244 15.955992 15.955644 15.955611 15.954400 18.408329 17.470752 17.476791 17.477638 2.575455 2.576768 2.551089 2.621624 2.775334 2.830639 1.923500 1.641357 1.576792 1.513600 1.733763 1.808055 1.730042 1.669189 1.686388 1.624569 2.252530 1.887369 1.736758 1.624513 1.674154 1.630622 1.516122 1.532394 1.525766 1.579104 1.581970 1.654202 1.844235 1.447138 1.837395 1.629598 1.633812 1.586052 1.462901 2.205166 1.147605 1.593526 1.567386 1.459380 1.367487 1.461728 2.027618 1.917726 1.583408 1.200678 1.744785 1.926915 1.481992 2.057371 1.426763 1.574848 1.264350 1.570777 1.402337 1.426054 1.455144 1.455658 2.133717 2.262217 2.033107 2.346307 1.828576 2.479834 1.352954 1.291306 2.150687 1.610087 1.566362 2.007233 1.698893 2.301292 1.945568 3.341462 1.758341 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2.537262 2.509184 2.248773 2.479525 2.266812 2.185216 2.855637 2.492688 2.466120 2.649115 2.594024 2.543124 2.564686 2.527460 2.489063 2.500851 2.727969 2.740958 2.606932 2.604712 2.700392 2.641963 2.398922 2.654178 2.613972 2.944914 2.753035 2.747723 2.718235 2.809292 2.784440 2.819412 2.648186 2.848953 2.851819 2.850557 2.775810 2.939086 2.755263 2.776257 3.042220 2.883891 3.077196 2.852813 2.937548 3.039763 2.912056 3.177945 2.755231 2.708252 2.903543 2.991474 3.000388 2.879991 3.000997 3.071862 2.885989 3.137084 3.123845 2.942792 2.816063 4.272661 2.941374 3.689646 4.226047 3.460864 2.996650 3.028652 4.811149 5.169717 5.202381 5.279448 13.802819 13.877630 13.875012 29.726260 57.414347 57.407303 57.408635 57.414429 57.414220 57.405953 57.403077 57.410883 57.414396 57.402519 57.411296 57.401742 57.390100 57.395463 57.397672 57.397825 57.395787 57.395414 57.381754 57.381514 57.391349 80.071579 105.860222 105.854521 105.852154 105.843900 105.840446 105.841374 495.357283 1.703131005031D+03 PT25130.700S 2017-05-14T01:24:17.000+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 42 S O O O O O O N C 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 1.158466 -0.145782 -0.221474 -0.578282 -0.175449 -0.528105 -0.512273 -0.678076 0.138873 0.144719 0.295365 0.436454 -0.578945 0.311931 0.260877 -0.207159 -0.163568 -0.395461 -0.019360 -0.393354 -0.378946 0.351995 -0.230479 -0.229985 -0.360433 -0.366814 -0.255156 -0.235486 -0.239884 0.318365 0.297258 0.295624 0.355805 0.382215 0.248716 0.248442 0.242660 0.287569 0.406701 0.233328 0.239751 0.239356 0.00000 -18.78368 -18.76213 -14.03808 -10.01993 -10.01918 -10.01714 -10.00427 -9.99196 -9.96910 -9.96588 -9.96350 -9.95612 -9.95367 -9.95252 -9.94390 -9.94310 -9.94030 -9.93934 -9.92719 -9.92286 -9.92251 -9.91997 -9.91819 -9.91593 -7.93325 -5.95288 -5.95185 -5.95047 -1.02469 -0.98062 -0.97562 -0.95745 -0.93643 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0.26292 0.26603 0.26856 0.27522 0.27734 0.28196 0.28451 0.29186 0.29612 0.30444 0.31541 0.32291 0.32733 0.32951 0.33327 0.33488 0.33617 0.34048 0.34519 0.34918 0.35015 0.35528 0.35817 0.36143 0.36644 0.37277 0.37900 0.38072 0.38845 0.39122 0.39476 0.39746 0.40159 0.40869 0.41278 0.41378 0.42258 0.42862 0.42911 0.44652 0.45180 0.46124 0.46431 0.47040 0.47802 0.48038 0.48491 0.49454 0.49966 0.50753 0.51205 0.52197 0.53220 0.53641 0.53877 0.55033 0.55761 0.56553 0.57981 0.58227 0.58253 0.59679 0.59904 0.60402 0.60940 0.61369 0.61847 0.62713 0.63559 0.64336 0.64927 0.66544 0.66929 0.69768 0.70467 0.71100 0.71396 0.72085 0.73199 0.74295 0.76239 0.77294 0.78124 0.79634 0.79835 0.81241 0.82007 0.82362 0.84342 0.85647 0.86345 0.86751 0.87869 0.89339 0.90125 0.90823 0.91993 0.92396 0.93524 0.94911 0.95335 0.96830 0.98579 0.99139 1.00250 1.02337 1.03035 1.03649 1.04454 1.06283 1.07267 1.07766 1.09109 1.11428 1.12485 1.13558 1.15115 1.16465 1.18906 1.19373 1.20289 1.21977 1.23440 1.25030 1.26680 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5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S 0.74108 1.22731 0.97839 1.00456 1.15700 0.56517 1.79702 1.79749 1.79516 0.20827 0.20867 0.21006 0.70825 0.70954 0.66448 0.33705 0.44218 0.46728 1.13256 0.85906 0.97858 0.88237 1.22393 1.15433 0.97516 0.34516 0.28790 0.33110 1.13250 0.85920 0.96714 0.88758 1.22248 1.14791 1.00200 0.37789 0.30718 0.37170 1.13266 0.85919 0.96551 0.95913 1.23827 1.14137 0.95694 0.49475 0.44346 0.36872 1.13256 0.85910 0.97875 0.87735 1.09781 1.19845 1.06061 0.36036 0.40979 0.21790 1.13290 0.85882 0.98750 1.01173 0.93752 1.24337 1.07192 0.34001 0.48970 0.40287 1.13286 0.85889 0.98038 1.01254 1.05870 1.00286 1.20304 0.39780 0.37956 0.48862 1.15910 0.83122 0.82249 0.78509 1.04068 0.98701 1.11443 0.27840 0.18766 0.45407 1.17437 0.81358 0.74938 0.54844 0.91471 0.90454 0.77766 -0.06245 -0.12106 0.17532 1.17424 0.81375 0.73844 0.51087 0.89738 0.89169 0.84302 -0.08110 -0.14179 0.22875 1.17432 0.81367 0.75049 0.45485 0.90915 0.90607 0.79245 -0.18036 -0.04236 0.18366 1.17440 0.81378 0.76496 0.37506 0.89352 0.89630 0.77199 -0.13702 -0.08724 0.14213 1.17434 0.81377 0.73462 0.67745 0.88828 0.80475 0.90383 0.03754 0.05634 0.27143 1.17432 0.81370 0.75056 0.48427 0.89687 0.92614 0.79521 -0.15735 -0.18215 0.17073 1.17434 0.81369 0.75184 0.49756 0.92095 0.90029 0.79059 -0.08417 -0.21752 0.17959 1.17453 0.81352 0.78266 0.41590 0.90693 0.87402 0.71448 0.16238 0.21711 0.16166 1.17453 0.81359 0.78037 0.40012 0.89285 0.88490 0.71615 0.22277 0.07991 0.17644 1.17438 0.81383 0.75578 0.59629 0.96532 0.90077 0.74626 0.23392 -0.00786 0.19401 1.17461 0.81356 0.78788 0.42434 0.76529 0.83222 0.86521 0.15348 0.13061 0.05830 1.17439 0.81395 0.75581 0.57047 0.92316 0.93649 0.74885 0.09169 0.16510 0.20622 1.17439 0.81395 0.75578 0.56605 0.91184 0.94819 0.74937 0.10844 0.13293 0.21062 1.17437 0.81386 0.75683 0.43278 0.82297 0.86887 0.91045 0.12741 -0.02738 -0.23919 1.17443 0.81410 0.75759 0.54456 0.91016 0.93703 0.75209 0.01504 0.11627 0.20655 1.17443 0.81409 0.75796 0.54701 0.93685 0.90927 0.75081 0.15556 -0.03618 0.21503 1.17439 0.81395 0.75386 0.56981 0.80886 0.88136 0.91758 0.20870 0.17918 0.03599 1.17440 0.81400 0.75540 0.56180 0.78822 0.85234 0.96338 0.16410 0.09974 0.18287 1.17441 0.81412 0.75490 0.52721 0.80620 0.86012 0.94060 0.15223 0.05436 0.15372 1.17441 0.81413 0.75485 0.53717 0.81300 0.87944 0.91312 0.21257 0.17545 -0.04272 1.17445 0.81413 0.75851 0.54071 0.79912 0.86724 0.92590 0.18112 0.12836 0.04205 0.50347 0.18880 0.50964 0.19469 0.50932 0.19402 0.47141 0.16358 0.46051 0.14856 0.51430 0.24044 0.51437 0.24115 0.51567 0.24439 0.51048 0.21423 0.47235 0.14068 0.51548 0.25354 0.51536 0.25110 0.51541 0.25147 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 42 S O O O O O O N C 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 0.981048 -0.170158 -0.275603 -0.559990 -0.192680 -0.476326 -0.515256 -0.660142 0.125512 0.124750 0.238067 0.392124 -0.362345 0.327708 0.272839 -0.223191 -0.141654 -0.372690 -0.005503 -0.386136 -0.371561 0.359030 -0.227812 -0.224818 -0.343698 -0.356256 -0.237875 -0.231419 -0.231571 0.307732 0.295674 0.296658 0.365004 0.390935 0.245259 0.244481 0.239946 0.275291 0.386971 0.230986 0.233542 0.233126 0.00000 -1.29393260e+00 -1.20535198e+00 1.93978389e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2888 -3.0637 4.9304 6.6717 -156.3299 -168.7273 -179.7045 2.4536 12.1785 4.0694 11.9240 -0.4734 -11.4506 2.4536 12.1785 4.0694 -159.3811 -210.7202 27.6157 -10.4101 -136.6899 44.4702 -11.9062 -35.3821 68.9277 24.3243 -6834.0061 -7982.1954 -1082.3603 -38.3676 49.8233 -298.4624 414.4582 173.0145 28.7187 -2132.8873 -1441.5890 -1430.6471 87.5759 250.8858 -101.4441 0 -1710.3469855 9.353E-9 3.469E-5 8.8652139,-0.3519825,-8.5132314,1.8241689,9.0544158,3.0255324 C01 [X(C21H13N1O6S1)] -1.2939326 -1.205352 1.9397839 @ 0.000213427 -0.000144428 0.000081790 0.000013585 -0.000013439 -0.000009614 0.000005249 0.000007680 0.000007266 -0.000013979 0.000000938 -0.000140357 -0.000010832 -0.000005997 0.000022595 -0.000089369 -0.000004146 0.000073890 -0.000105871 0.000115620 -0.000021772 -0.000001668 -0.000005531 0.000023139 -0.000006552 0.000021993 0.000003178 0.000002256 -0.000037501 -0.000017569 -0.000013412 0.000030151 0.000003270 0.000007747 0.000034206 0.000001309 0.000002265 -0.000005092 -0.000013789 0.000017564 0.000003140 -0.000011581 0.000004686 0.000003269 -0.000011175 -0.000032819 0.000006354 0.000034417 0.000014617 -0.000001133 0.000009630 0.000000110 -0.000030920 -0.000005671 0.000030539 -0.000036889 -0.000034298 -0.000020408 -0.000006125 0.000005351 -0.000011780 -0.000006468 0.000003396 -0.000022179 0.000032337 0.000002080 0.000008038 0.000002872 0.000003045 0.000003883 0.000010157 0.000004892 0.000006431 -0.000012402 0.000013140 0.000017467 -0.000028662 0.000008689 -0.000003418 0.000005105 -0.000010326 -0.000007340 0.000004862 -0.000005275 -0.000000565 -0.000001271 0.000001025 0.000001127 0.000005252 0.000000263 0.000000859 0.000003073 0.000004968 0.000003317 0.000003855 0.000002828 -0.000004763 0.000003867 -0.000006338 -0.000008007 0.000014724 -0.000016910 -0.000001828 0.000004305 0.000005608 0.000000579 0.000003997 0.000004158 0.000000275 0.000000066 -0.000002902 -0.000005846 0.000001178 -0.000001686 0.000012157 0.000018982 -0.000012515 0.000000413 0.000000483 -0.000000499 -0.000003203 -0.000000860 0.000001186 -0.000002751 0.000002396 0.000001162 394.2927999999997 AuxInfo=1/0/N:29,27,28,23,24,25,26,20,21,18,22,14,15,11,13,9,10,12,19,16,17,8,5,2,3,4,6,7,1/E:(2,3)(6,7)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1,27.1,28.1/rA:42SO1O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;;s1;s1;;;s9;s9;s8s10;s1s12;;s14;s2s9s14;s3s10s15;s11s13;s5s11;s14;s15;s19;s20;s21s23;s22;s22;s25;s26;s27s28;s18;s20;s21;s8;s8;s23;s24;s25;s26;s4;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000047753 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H13NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.2927999999997 0 1 AuxInfo=1/0/N:29,27,28,23,24,25,26,20,21,18,22,14,15,11,13,9,10,12,19,16,17,8,5,2,3,4,6,7,1/E:(2,3)(6,7)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1,27.1,28.1/rA:42SO1O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;;s1;s1;;;s9;s9;s8s10;s1s12;;s14;s2s9s14;s3s10s15;s11s13;s5s11;s14;s15;s19;s20;s21s23;s22;s22;s25;s26;s27s28;s18;s20;s21;s8;s8;s23;s24;s25;s26;s4;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8665.inp" -scrdir="/scratch/" chk=000047753-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 000047753 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 32 16 16 16 16 16 16 14 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 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 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 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| 0.000186 0.000048 0.102174 0.026617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.039552e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2797.2269007652 324 760 324 105 105 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 42 42 42 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 0 394.2927999999997 AuxInfo=1/0/N:29,27,28,23,24,25,26,20,21,18,22,14,15,11,13,9,10,12,19,16,17,8,5,2,3,4,6,7,1/E:(2,3)(6,7)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1,27.1,28.1/rA:42SO1O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;;s1;s1;;;s9;s9;s8s10;s1s12;;s14;s2s9s14;s3s10s15;s11s13;s5s11;s14;s15;s19;s20;s21s23;s22;s22;s25;s26;s27s28;s18;s20;s21;s8;s8;s23;s24;s25;s26;s4;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.833798 0.000000 5.606994 5.502905 0.000000 1.857879 7.241845 5.964200 0.000000 5.638835 3.217643 7.050122 6.391416 0.000000 1.612988 7.271844 7.006587 2.829157 5.351559 0.000000 1.628556 7.835990 5.435125 2.817406 6.928753 2.805200 0.000000 3.160716 6.123516 2.608769 3.731418 6.436481 4.666946 2.842298 0.000000 4.653417 2.405102 3.708579 5.126313 3.464463 5.406900 5.516573 3.754345 0.000000 4.195151 3.694161 2.422373 4.689258 4.699309 5.300690 4.690464 2.461329 1.431770 0.000000 4.109003 2.800757 4.909640 4.634927 2.395772 4.494362 5.294623 4.270780 1.417899 2.489985 0.000000 2.877364 4.904203 2.882076 3.518801 5.112636 4.171864 3.246451 1.360367 2.502782 1.456204 2.910536 0.000000 1.867925 5.028118 4.310733 2.756652 4.365891 2.873007 2.884812 2.457825 2.789460 2.444062 2.432653 1.437130 0.000000 7.034599 2.406522 3.692612 7.384107 5.217011 7.929431 7.619424 5.231036 2.566945 2.940144 3.844885 4.396191 5.187918 0.000000 6.728521 3.682895 2.398113 7.067712 6.098154 7.846641 7.037990 4.389684 2.923278 2.554952 4.340092 3.885868 4.998060 1.422820 0.000000 6.153016 1.272190 4.232673 6.557767 3.770760 6.838295 6.985960 5.007464 1.501755 2.547044 2.498376 3.882202 4.289910 1.484329 2.522395 0.000000 5.409781 4.214923 1.288815 5.802247 5.911697 6.648028 5.593799 2.900919 2.526032 1.477848 3.836747 2.533010 3.808662 2.537815 1.490288 2.944436 0.000000 2.764732 4.213562 5.136087 3.469507 3.064593 3.093930 4.088748 3.744789 2.435523 2.848254 1.416078 2.502014 1.392927 5.002048 5.200961 3.796020 4.326015 0.000000 5.241613 2.584949 6.301515 5.700943 1.266480 5.238052 6.574670 5.792012 2.611890 3.920495 1.525481 4.432624 3.795400 4.475844 5.330846 2.991988 5.137662 2.500436 0.000000 8.426292 2.852876 4.857550 8.736975 5.983181 9.261049 9.033934 6.620265 3.863820 4.357183 5.005015 5.813254 6.569584 1.417066 2.459646 2.508095 3.832582 6.268994 5.327954 0.000000 7.915723 4.858807 2.810229 8.202290 7.460982 9.122384 8.042881 5.266224 4.339502 3.844371 5.756440 5.039693 6.271975 2.454469 1.416495 3.816692 2.507216 6.585459 6.715408 2.832316 0.000000 6.119927 2.924982 7.053411 6.162421 2.420949 6.129702 7.550257 6.694333 3.461823 4.773637 2.607543 5.358894 4.762465 4.921549 5.896340 3.542760 5.870537 3.516835 1.495851 5.567293 7.211455 0.000000 9.392041 4.260079 5.067210 9.667753 7.361339 10.354823 9.827815 7.222824 5.013944 5.210903 6.265217 6.631595 7.575008 2.447265 2.833568 3.801691 4.323723 7.449204 6.706357 1.408520 2.451738 6.938368 0.000000 9.165712 5.087849 4.219239 9.429094 8.007834 10.291883 9.385508 6.640132 5.203953 5.003346 6.579384 6.305324 7.446393 2.827073 2.448465 4.311369 3.804545 7.583592 7.302739 2.448652 1.409282 7.658357 1.418789 0.000000 6.072023 3.450897 6.761270 5.712379 3.695007 6.322819 7.477139 6.459529 3.580416 4.672025 2.999737 5.223026 4.764310 4.920911 5.735554 3.747457 5.665323 3.763784 2.550302 5.607585 6.981763 1.419491 6.869625 7.472814 0.000000 7.339555 3.657256 8.378524 7.410583 2.862649 7.138919 8.813020 8.080095 4.746501 6.115007 3.894871 6.733471 6.077381 5.905494 7.032699 4.580830 7.159227 4.761242 2.505843 6.302522 8.292898 1.420477 7.677946 8.572500 2.453521 0.000000 7.248215 4.470657 7.869366 6.642503 4.865444 7.457537 8.675133 7.675351 4.906155 5.942665 4.410888 6.503276 6.067640 5.893109 6.749585 4.883753 6.807687 5.112705 3.837882 6.364045 7.878783 2.453865 7.544268 8.228517 1.411259 2.829166 0.000000 8.337173 4.627426 9.291772 8.147957 4.265559 8.159978 9.847805 9.078351 5.808321 7.129377 5.059357 7.765545 7.142625 6.732491 7.877093 5.544676 8.089303 5.883602 3.805805 6.979385 9.056422 2.452216 8.282278 9.233935 2.828647 1.407947 2.451880 0.000000 8.299611 4.973705 9.068540 7.811575 5.095274 8.303840 9.788996 8.903396 5.876606 7.058441 5.269407 7.669256 7.141025 6.728797 7.754092 5.674492 7.938203 6.031852 4.327901 7.008586 8.871248 2.832762 8.221795 9.077451 2.447343 2.447275 1.414379 1.417044 0.000000 2.830626 4.880042 6.207842 3.534523 2.984325 2.575737 4.335408 4.614183 3.435387 3.943607 2.184224 3.480297 2.157342 5.979572 6.270835 4.678894 5.421394 1.095727 2.679759 7.183805 7.664573 3.590818 8.419261 8.627901 3.973989 4.646783 5.222620 5.749732 5.994336 0.000000 8.834796 2.511922 5.814520 9.147487 5.664375 9.513554 9.590295 7.351156 4.182557 4.968039 5.091909 6.405790 6.968728 2.163327 3.440122 2.690970 4.699072 6.454219 5.091970 1.094292 3.926312 5.186445 2.190076 3.451423 5.367095 5.702514 6.019284 6.315510 6.461988 7.260949 0.000000 7.955983 5.808192 2.448432 8.225273 8.204855 9.275065 7.874705 5.053138 4.942073 4.152308 6.346558 5.116099 6.466414 3.435372 2.161432 4.681782 2.682952 6.992242 7.454052 3.925991 1.093930 8.009652 3.453535 2.190617 7.712556 9.166443 8.630371 9.946521 9.705448 8.087156 5.019775 0.000000 2.705126 6.969405 3.551505 3.380776 6.907925 4.236823 1.967044 1.027962 4.574316 3.389965 4.860967 2.075211 2.676189 6.229586 5.414081 5.912658 3.925677 4.063595 6.344584 7.626901 6.268421 7.273349 8.246603 7.650725 7.054947 8.642946 8.260154 9.649050 9.482374 4.754146 8.330756 5.997497 0.000000 4.193439 6.260496 1.775448 4.638324 7.023478 5.696316 3.761491 1.033677 4.021897 2.600255 4.821191 2.038344 3.360795 4.974928 3.912576 5.052199 2.463098 4.539148 6.338480 6.295281 4.565769 7.197579 6.712922 5.969913 6.911091 8.584096 8.086550 9.552455 9.335140 5.489461 7.136883 4.202288 1.817823 0.000000 10.446512 4.925189 6.137201 10.705432 8.069591 11.366853 10.912459 8.317665 5.989814 6.279890 7.175007 7.710391 8.615497 3.440144 3.928443 4.680333 5.418561 8.415397 7.464957 2.174022 3.441971 7.593881 1.094883 2.182462 7.554279 8.184706 8.103255 8.689234 8.651888 9.350257 2.529855 4.360006 9.341305 7.800883 0.000000 10.085122 6.161003 4.871609 10.322561 9.094697 11.265915 10.200689 7.409154 6.270668 5.974261 7.657163 7.210308 8.415372 3.922115 3.440239 5.406402 4.679384 8.625875 8.397750 3.439192 2.173501 8.733731 2.181818 1.095046 8.508224 9.629575 9.207398 10.247792 10.053133 9.681691 4.358393 2.528692 8.396684 6.646999 2.511148 0.000000 5.336679 3.550236 5.861330 4.877254 4.026732 5.822821 6.652709 5.502863 3.010599 3.865377 2.624630 4.336666 4.002699 4.521297 5.099805 3.456997 4.853466 3.246068 2.780532 5.402634 6.347198 2.185381 6.584775 6.993136 1.095933 3.448735 2.173946 3.924530 3.438580 3.657314 5.380104 6.973672 6.106248 5.937735 7.376034 8.014385 0.000000 7.634578 3.868786 8.790122 7.939612 2.520581 7.286974 9.078003 8.461698 5.096289 6.493163 4.193130 7.101819 6.397863 6.243934 7.412816 4.894973 7.555602 5.035073 2.675557 6.596982 8.678469 2.166098 7.988069 8.928666 3.435361 1.094902 3.923784 2.188696 3.449543 4.841573 5.936206 9.571328 9.000836 8.984538 8.462168 9.989021 4.339916 0.000000 2.365381 8.219535 6.806864 1.001981 7.198030 3.033544 3.039585 4.477429 6.119972 5.660604 5.577688 4.430850 3.660289 8.381946 8.033158 7.556211 6.736631 4.352956 6.572195 9.736488 9.135352 6.999216 10.653846 10.382649 6.542997 8.187934 7.387959 8.876894 8.520477 4.262735 10.147652 9.105111 3.953706 5.373510 11.694267 11.255033 5.751578 8.705627 0.000000 7.503878 5.185642 7.942800 6.650088 5.828487 7.854058 8.866787 7.795653 5.385293 6.232999 5.042928 6.740811 6.409182 6.248227 6.958395 5.413861 6.985888 5.637874 4.723376 6.721954 7.992123 3.446146 7.780004 8.359194 2.176296 3.924584 1.095435 3.444680 2.179468 5.810682 6.484375 8.670908 8.369319 8.156275 8.340262 9.279911 2.501769 5.019187 7.350264 0.000000 9.299275 5.421880 10.313709 9.153185 4.927016 9.012495 10.826658 10.123775 6.793074 8.146662 6.028198 8.798181 8.142748 7.602573 8.811112 6.443105 9.091333 6.845190 4.678530 7.725920 9.959749 3.444965 9.009497 10.047193 3.924076 2.173640 3.443790 1.095433 2.181118 6.638567 6.961866 10.885923 10.686727 10.601991 9.323275 11.042400 5.019957 2.527239 9.851773 4.348825 0.000000 9.238392 5.941808 9.955727 8.616367 6.167848 9.241077 10.730682 9.844199 6.896775 8.036658 6.339091 8.646921 8.139631 7.598100 8.616618 6.641453 8.852674 7.069594 5.423692 7.774439 9.661100 3.928633 8.912679 9.792825 3.439924 3.439483 2.179666 2.182441 1.095871 7.010639 7.198215 10.494235 10.418356 10.253061 9.263682 10.722276 4.342460 4.357926 9.275642 2.509980 2.512068 0.000000 C21H13NO6S 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 0 394.2927999999997 AuxInfo=1/0/N:29,27,28,23,24,25,26,20,21,18,22,14,15,11,13,9,10,12,19,16,17,8,5,2,3,4,6,7,1/E:(2,3)(6,7)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1,27.1,28.1/rA:42SO1O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;;s1;s1;;;s9;s9;s8s10;s1s12;;s14;s2s9s14;s3s10s15;s11s13;s5s11;s14;s15;s19;s20;s21s23;s22;s22;s25;s26;s27s28;s18;s20;s21;s8;s8;s23;s24;s25;s26;s4;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1645925 0.1408015 0.0851628 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= 20910 NPrTT= 108527 LenC2= 17209 LenP2D= 52932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.23D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 309 309 309 309 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1709.53783719766 -1709.54318660767 -0.005349410009 -1705.31673445665 4.226452151018 -1709.61244634276 -4.295711886112 -1708.62840167264 0.984044670128 -1710.18883941507 -1.560437742432 -1710.16763605628 0.021203358790 -1710.17356863269 -0.005932576412 -1710.34533073151 -0.171762098820 -1710.34206430823 0.003266423277 -1710.34622837921 -0.004164070973 -1710.34680425190 -0.000575872693 -1710.34685088676 -0.000046634863 -1710.34687203305 -0.000021146291 -1710.34687649647 -0.000004463415 -1710.34687827881 -0.000001782342 -1710.34687631247 0.000001966342 -1710.34694891512 -0.000072602652 -1710.34696124539 -0.000012330270 -1710.34694338662 0.000017858766 -1710.34696264691 -0.000019260289 -1710.34696363761 -0.000000990698 -1710.34696365010 -0.000000012492 -1710.34696365120 -0.000000001100 -1710.34696365132 -0.000000000114 -1710.34696365129 0.000000000023 -1710.34696365140 -0.000000000109 -1710.34696365 27 1.703131101804e+03 -9.603012024247e+03 3.392307058026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337978 IEndB= 337978 NGot= 939524096 MDV= 939308059 LenX= 939308059 LenY= 939202642 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 1.41D+03 1.99D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 6.92D+02 4.87D+00. 126 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 1.72D+00 1.14D-01. 126 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 2.13D-03 4.04D-03. 114 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 6.93D-07 5.10D-05. 31 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 8.31D-11 6.41D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 2.24D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 652 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.097 -10.761 366.582 1.897 -24.257 188.507 769.164 16.406 854.281 19.339 -146.979 462.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8671.300S 2017-05-14T02:01:09.000+02:00 -88.34296 -18.82040 -18.80614 -18.80530 -18.78600 -18.78369 -18.76213 -14.03807 -10.01993 -10.01919 -10.01715 -10.00427 -9.99197 -9.96910 -9.96588 -9.96350 -9.95611 -9.95367 -9.95253 -9.94391 -9.94311 -9.94030 -9.93934 -9.92719 -9.92286 -9.92250 -9.91997 -9.91819 -9.91593 -7.93325 -5.95288 -5.95185 -5.95047 -1.02469 -0.98062 -0.97563 -0.95745 -0.93643 -0.92290 -0.88936 -0.82869 -0.81699 -0.78989 -0.77101 -0.73888 -0.72083 -0.71751 -0.69887 -0.68750 -0.67840 -0.64324 -0.62836 -0.60485 -0.59935 -0.57224 -0.55785 -0.54890 -0.53991 -0.52862 -0.50833 -0.50328 -0.49705 -0.48600 -0.47817 -0.46322 -0.45934 -0.44560 -0.44196 -0.43387 -0.42616 -0.42325 -0.41520 -0.41200 -0.41000 -0.39905 -0.39538 -0.39266 -0.38868 -0.38582 -0.38475 -0.38114 -0.37337 -0.36474 -0.35587 -0.34764 -0.34328 -0.33305 -0.32654 -0.32146 -0.31783 -0.31007 -0.30409 -0.29623 -0.28860 -0.28063 -0.27788 -0.26756 -0.26566 -0.26082 -0.24584 -0.24036 -0.23791 -0.23172 -0.22833 -0.21060 -0.16254 -0.13810 -0.11051 -0.09993 -0.09581 -0.07085 -0.06139 -0.04888 -0.03286 -0.01807 -0.01522 -0.00924 -0.00503 0.03438 0.06316 0.08145 0.08569 0.09433 0.09766 0.10294 0.10643 0.10915 0.11805 0.12079 0.12545 0.12824 0.13141 0.13794 0.14869 0.15984 0.16061 0.16349 0.17694 0.18016 0.18570 0.18603 0.19447 0.20533 0.20751 0.21501 0.22462 0.22704 0.23045 0.23706 0.23935 0.24914 0.25139 0.25691 0.26290 0.26602 0.26855 0.27521 0.27739 0.28194 0.28450 0.29185 0.29615 0.30442 0.31541 0.32290 0.32731 0.32950 0.33325 0.33490 0.33617 0.34048 0.34516 0.34916 0.35016 0.35527 0.35816 0.36143 0.36643 0.37275 0.37900 0.38070 0.38846 0.39123 0.39476 0.39750 0.40159 0.40867 0.41279 0.41381 0.42259 0.42862 0.42914 0.44651 0.45180 0.46125 0.46431 0.47039 0.47801 0.48036 0.48491 0.49455 0.49967 0.50753 0.51206 0.52198 0.53218 0.53641 0.53881 0.55032 0.55761 0.56555 0.57981 0.58226 0.58253 0.59678 0.59905 0.60399 0.60941 0.61368 0.61848 0.62714 0.63559 0.64336 0.64927 0.66544 0.66927 0.69768 0.70467 0.71101 0.71397 0.72086 0.73199 0.74293 0.76240 0.77295 0.78124 0.79638 0.79836 0.81239 0.82007 0.82363 0.84341 0.85647 0.86346 0.86752 0.87870 0.89338 0.90125 0.90823 0.91995 0.92396 0.93523 0.94906 0.95336 0.96827 0.98577 0.99135 1.00250 1.02336 1.03030 1.03650 1.04452 1.06280 1.07263 1.07763 1.09110 1.11425 1.12482 1.13559 1.15115 1.16465 1.18907 1.19377 1.20286 1.21973 1.23438 1.25029 1.26674 1.28476 1.30647 1.32154 1.34825 1.39095 1.41084 1.45476 1.46069 1.49906 1.58086 1.67464 1.72243 1.76745 4.99449 5.03647 5.07578 7.31266 22.21881 22.37716 22.41665 22.48143 22.52283 22.54393 22.54701 22.56071 22.57022 22.60107 22.62220 22.63340 22.66732 22.67535 22.68563 22.69274 22.70017 22.72014 22.76089 22.76525 22.78597 31.48302 41.34064 41.39610 41.43345 41.52162 41.54587 41.56640 191.54868 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 42 S O O O O O O N C 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 0.981147 -0.170090 -0.275566 -0.559981 -0.192732 -0.476336 -0.515255 -0.660055 0.125597 0.124852 0.238097 0.392124 -0.362619 0.327558 0.272841 -0.223384 -0.141799 -0.372658 -0.005351 -0.385832 -0.371553 0.359104 -0.227850 -0.224791 -0.343720 -0.356418 -0.237894 -0.231396 -0.231582 0.307719 0.295617 0.296638 0.364999 0.390932 0.245293 0.244472 0.239912 0.275340 0.386965 0.230989 0.233527 0.233137 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 24 25 26 27 28 29 S O O O O O O N C C C C C C C C C C C C C C C C C C C C C 0.981147 -0.170090 -0.275566 -0.173016 -0.192732 -0.476336 -0.515255 0.095877 0.125597 0.124852 0.238097 0.392124 -0.362619 0.327558 0.272841 -0.223384 -0.141799 -0.064939 -0.005351 -0.090215 -0.074915 0.359104 0.017443 0.019681 -0.103809 -0.081079 -0.006904 0.002131 0.001555 0.00000 1.67834422e+00 -6.75780233e-01 1.90155405e+00 3.85097228e+02 -1.07607283e+01 3.66581909e+02 1.89724547e+00 -2.42570816e+01 1.88507201e+02 -6.0178 -3.4436 0.0006 0.0016 0.0018 3.5649 10.0951 26.6559 35.7152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9091 26.6492 35.7056 38.1739 43.8180 84.6868 94.6665 106.6462 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