Gaussian 09 GINC-KIMIK2030 CBGUSER 000178723 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.19869999999986 0 1 AuxInfo=1/0/N:23,21,22,19,20,16,17,18,14,12,11,13,15,7,6,5,8,9,10,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,18.1,19.1/rA:41SOOOOOOOO1O1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s1;s5;s6s11;s3s11;s2s12;s2s4s13;s7s14;s4;s17;s18;s18;s19;s20;s21s22;s11;s12;s13;s14;s15;s16;s16;s5;s6;s17;s17;s7;s19;s20;s8;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2759.inp" -scrdir="/scratch/" chk=000178723.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 000178723 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 3 8 9 10 14 15 13 15 17 11 31 12 32 16 35 38 12 13 24 14 25 15 26 16 27 28 29 30 18 33 34 19 20 21 36 22 37 23 39 23 40 41 1.6317 1.6314 1.451 1.4511 1.4287 1.4257 1.4274 1.4273 1.4191 1.4285 0.9725 1.4252 0.9724 1.4159 0.9726 0.986 1.5288 1.5287 1.0973 1.5305 1.0969 1.5287 1.0979 1.5255 1.0985 1.0987 1.0951 1.0937 1.5006 1.0968 1.0974 1.3906 1.3902 1.3949 1.0865 1.3949 1.0865 1.3949 1.0861 1.395 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 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 3 3 3 8 8 9 14 1 15 11 12 16 1 5 5 5 12 12 13 6 6 6 11 11 14 3 3 3 11 11 15 2 2 2 12 12 16 2 2 2 4 4 13 7 7 7 14 14 29 4 4 4 18 18 33 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 3 4 5 6 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 10 9 10 10 15 13 17 31 32 35 38 12 13 24 13 24 24 11 14 25 14 25 25 11 15 26 15 26 26 12 16 27 16 27 27 4 13 28 13 28 28 14 29 30 29 30 30 18 33 34 33 34 34 19 20 20 21 36 36 22 37 37 23 39 39 23 40 40 22 41 41 103.6143 107.3583 109.0602 107.5274 107.9059 120.1534 112.5529 119.585 111.3117 107.3994 107.9905 107.6151 115.2985 108.0133 109.4469 106.7994 111.2226 110.6872 110.5312 109.3066 109.3041 107.4003 110.7812 109.3921 110.5848 109.3866 108.2521 107.8992 111.3336 110.2355 109.6472 109.9542 107.5475 108.4623 111.7299 111.0392 107.9794 109.7337 110.5209 110.08 107.9333 108.1371 110.3756 108.5707 107.7574 108.3653 111.4677 111.7392 108.8134 109.049 111.0705 110.0853 109.1994 110.0374 107.3816 119.6758 119.6852 120.6389 119.6804 120.9339 119.3856 119.6864 120.9347 119.3788 119.9964 120.0093 119.9942 119.9955 120.0139 119.9906 120.0023 120.0021 119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 3 9 10 15 15 15 14 14 14 1 1 1 17 17 17 15 15 15 31 31 31 32 32 32 35 35 35 5 5 5 13 13 13 24 24 24 5 5 5 12 12 12 24 24 24 6 6 6 11 11 11 25 25 25 3 3 3 11 11 11 26 26 26 2 2 2 12 12 12 27 27 27 4 4 33 33 34 34 17 17 20 20 17 17 19 19 18 18 36 36 18 18 37 37 19 19 39 39 20 20 40 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 8 8 8 14 14 14 15 15 15 13 13 13 15 15 15 17 17 17 11 11 11 12 12 12 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 13 13 13 38 38 38 12 16 27 4 13 28 11 15 26 2 13 28 18 33 34 12 13 24 11 14 25 14 29 30 6 14 25 6 14 25 6 14 25 3 15 26 3 15 26 3 15 26 2 16 27 2 16 27 2 16 27 2 4 28 2 4 28 2 4 28 7 29 30 7 29 30 7 29 30 19 20 19 20 19 20 21 36 21 36 22 37 22 37 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 -173.6001 -59.9995 71.6683 -47.6459 -161.1245 67.9079 63.1987 -174.9373 -58.3938 178.915 -62.1674 60.0173 -60.0041 178.5195 59.9279 -59.4979 -179.9974 60.5899 -179.9902 59.6209 -59.1788 58.357 179.5882 -60.7346 -61.8902 59.5123 179.5239 -58.1594 62.7035 -179.7087 -69.8153 169.6807 47.5226 170.063 49.559 -72.5991 46.7781 -73.7259 164.116 72.5497 -167.8541 -45.9379 -168.1809 -48.5847 73.3314 -44.8069 74.7893 -163.2945 -176.391 64.269 -56.3498 -55.8856 -175.2255 64.1557 65.5731 -53.7669 -174.3857 174.1506 -65.8446 52.1395 53.8828 173.8876 -68.1282 -68.3738 51.631 169.6152 58.781 -59.7639 178.2396 179.5336 60.9887 -61.0078 -58.0785 -176.6234 61.3801 -90.0205 89.9955 31.512 -148.472 149.1388 -30.8451 -179.9803 0.1613 0.0034 -179.8549 179.9815 -0.1531 -0.0022 179.8631 -0.0063 -179.965 179.8542 -0.1045 0.0039 179.9637 -179.8635 0.0963 0.008 -179.978 179.9667 -0.0192 -0.0068 179.9792 -179.9666 0.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 246 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= 13311 LenP2D= 40882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.90D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00386 0.00435 0.00687 0.00795 0.00986 0.01148 0.01270 0.01385 0.01537 0.01601 0.01726 0.01814 0.02155 0.02157 0.02159 0.02167 0.02169 0.02200 0.02234 0.02272 0.02923 0.03306 0.04214 0.04645 0.04784 0.04986 0.05199 0.05396 0.05488 0.05721 0.06134 0.06199 0.06529 0.06690 0.07051 0.07274 0.07413 0.07794 0.08286 0.09353 0.10214 0.11097 0.11451 0.11903 0.12296 0.13702 0.13840 0.14123 0.14704 0.15791 0.15952 0.16002 0.16004 0.16020 0.16077 0.16204 0.16455 0.16541 0.17452 0.17702 0.18092 0.19257 0.19740 0.20689 0.21976 0.22016 0.22118 0.22287 0.23438 0.23536 0.24297 0.25208 0.27027 0.28047 0.28762 0.29494 0.29957 0.30289 0.31591 0.32901 0.33638 0.33846 0.33892 0.33980 0.34037 0.34120 0.34240 0.34268 0.34485 0.35219 0.35241 0.35267 0.35272 0.35313 0.35618 0.39021 0.39960 0.40584 0.41148 0.41762 0.42030 0.42409 0.42763 0.43757 0.45619 0.46491 0.47053 0.47195 0.48256 0.51564 0.52885 0.53275 0.53767 0.62386 0.94056 1.42972 RFO step: Lambda=-5.30936175D-07. 1 2 3 0.00131198 0.00000125 0.00000000 0.00000100 0.00000011 0.00000011 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 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 3.59525 3.36998 3.03957 3.00772 2.81119 2.77765 2.77336 2.72287 2.85966 2.74701 1.87656 2.78808 1.87745 2.76356 1.87364 1.96315 2.92945 2.91210 2.11066 2.91159 2.08609 2.92374 2.09655 2.89353 2.10819 2.11063 2.09768 2.08075 2.84770 2.08237 2.09501 2.67894 2.68230 2.66890 2.07254 2.66646 2.07249 2.67278 2.06979 2.67250 2.06909 2.07026 1.70956 1.89007 1.84695 1.92964 1.89086 2.14489 1.94676 1.98419 1.98540 1.88141 1.90831 1.87759 1.84012 1.92200 1.87371 1.93831 1.95351 1.88749 1.88916 1.90476 1.96355 1.81161 1.95847 1.89924 1.91976 1.87094 1.89856 1.94309 1.92724 1.90071 1.92281 1.88567 1.84085 1.90164 1.98923 1.93400 1.90847 1.87272 1.93366 1.90219 1.90047 1.92659 1.92756 1.93926 1.94849 1.85052 1.90329 1.91922 1.90227 1.89274 1.86569 1.86591 1.95796 1.96012 1.91645 2.09985 2.10138 2.08189 2.10136 2.08773 2.09408 2.10051 2.09619 2.08648 2.09402 2.09339 2.09577 2.09525 2.09141 2.09651 2.09332 2.09475 2.09511 -1.42972 0.57412 2.90390 0.72784 -1.24453 2.64164 1.10245 -3.04712 -0.99997 3.09851 -1.11216 1.01218 -2.43139 1.76770 -0.35433 -1.16955 3.01983 0.90109 -3.04057 1.12814 -0.92339 0.88359 3.01441 -1.20673 -1.19250 0.99317 3.06786 -1.04462 1.08430 -3.12945 -1.13127 2.96330 0.83467 3.06907 0.88044 -1.24818 0.98961 -1.19902 2.95554 1.26070 -2.95691 -0.84349 -2.91142 -0.84585 1.26758 -0.83294 1.23263 -2.93713 -3.13329 1.11019 -1.05124 -0.97724 -3.01695 1.10481 1.13965 -0.90006 -3.06149 3.00633 -1.22120 0.89695 0.95773 3.01338 -1.15165 -1.14250 0.91315 3.03130 1.14169 -1.01331 -3.09818 -3.07597 1.05221 -1.03266 -0.90083 -3.05583 1.14248 -1.75703 1.37224 0.29952 -2.85440 2.46805 -0.68586 3.13562 -0.00165 0.00622 -3.13106 -3.13085 0.00746 -0.00145 3.13686 -0.00553 3.13942 3.13173 -0.00650 -0.00399 3.13142 3.14086 -0.00691 0.00004 -3.13812 3.13827 0.00011 0.00470 -3.14032 -3.13069 0.00747 -0.00018 0.00017 -0.00015 -0.00016 -0.00007 0.00012 0.00011 -0.00007 -0.00008 -0.00002 -0.00001 -0.00007 0.00001 0.00001 0.00000 -0.00007 0.00000 -0.00002 0.00002 0.00005 0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00009 -0.00004 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00013 0.00007 0.00002 0.00000 0.00003 0.00011 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00009 -0.00008 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00009 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 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-0.00039 -0.00006 -0.00011 0.00022 -0.00036 -0.00041 -0.00008 0.00117 0.00098 0.00152 0.00087 0.00068 0.00122 0.00071 0.00052 0.00106 -0.00022 -0.00022 -0.00024 -0.00029 -0.00029 -0.00031 -0.00057 -0.00057 -0.00059 -0.00064 -0.00093 -0.00037 -0.00066 -0.00054 -0.00083 -0.00028 -0.00048 0.00000 -0.00019 0.00040 0.00057 0.00012 0.00029 -0.00016 -0.00020 0.00004 0.00000 -0.00010 -0.00012 -0.00026 -0.00028 0.00019 0.00015 0.00022 0.00018 -0.00006 -0.00002 -0.00003 0.00000 3.59367 3.37044 3.03929 3.00747 2.81089 2.77825 2.77417 2.72236 2.85908 2.74706 1.87661 2.78784 1.87747 2.76370 1.87367 1.96234 2.92944 2.91176 2.11071 2.91182 2.08612 2.92376 2.09663 2.89346 2.10819 2.11063 2.09769 2.08073 2.84772 2.08239 2.09505 2.67890 2.68228 2.66888 2.07255 2.66652 2.07249 2.67279 2.06980 2.67248 2.06908 2.07027 1.71048 1.89001 1.84659 1.92928 1.89075 2.14504 1.94644 1.98420 1.98560 1.88140 1.90835 1.87775 1.84019 1.92191 1.87402 1.93815 1.95320 1.88753 1.88936 1.90511 1.96357 1.81152 1.95863 1.89911 1.91942 1.87130 1.89836 1.94275 1.92722 1.90077 1.92296 1.88565 1.84105 1.90188 1.98893 1.93400 1.90839 1.87268 1.93337 1.90188 1.90052 1.92682 1.92792 1.93920 1.94846 1.85064 1.90339 1.91902 1.90233 1.89274 1.86588 1.86595 1.95803 1.95987 1.91643 2.10013 2.10106 2.08193 2.10135 2.08776 2.09408 2.10050 2.09625 2.08643 2.09401 2.09347 2.09569 2.09521 2.09140 2.09656 2.09335 2.09464 2.09520 -1.42982 0.57400 2.90368 0.72693 -1.24569 2.64069 1.10249 -3.04734 -1.00007 3.09813 -1.11266 1.01173 -2.43116 1.76787 -0.35399 -1.16961 3.02011 0.90075 -3.04201 1.12651 -0.92511 0.88087 3.01144 -1.20935 -1.18865 0.99751 3.07175 -1.04399 1.08500 -3.12862 -1.13060 2.96356 0.83535 3.06960 0.88057 -1.24764 0.99005 -1.19898 2.95600 1.26024 -2.95742 -0.84379 -2.91197 -0.84645 1.26719 -0.83350 1.23202 -2.93753 -3.13396 1.10946 -1.05163 -0.97731 -3.01706 1.10503 1.13929 -0.90047 -3.06157 3.00751 -1.22022 0.89847 0.95860 3.01406 -1.15043 -1.14178 0.91367 3.03237 1.14148 -1.01352 -3.09842 -3.07626 1.05192 -1.03297 -0.90140 -3.05640 1.14189 -1.75768 1.37131 0.29915 -2.85505 2.46751 -0.68669 3.13534 -0.00213 0.00622 -3.13125 -3.13044 0.00803 -0.00133 3.13715 -0.00569 3.13923 3.13177 -0.00650 -0.00409 3.13130 3.14060 -0.00720 0.00023 -3.13797 3.13849 0.00029 0.00465 -3.14034 -3.13072 0.00747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000037 0.004808 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.696313e-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 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 3 8 9 10 14 15 13 15 17 11 31 12 32 16 35 38 12 13 24 14 25 15 26 16 27 28 29 30 18 33 34 19 20 21 36 22 37 23 39 23 40 41 1.9025 1.7833 1.6085 1.5916 1.4876 1.4699 1.4676 1.4409 1.5133 1.4537 0.993 1.4754 0.9935 1.4624 0.9915 1.0389 1.5502 1.541 1.1169 1.5407 1.1039 1.5472 1.1094 1.5312 1.1156 1.1169 1.11 1.1011 1.5069 1.1019 1.1086 1.4176 1.4194 1.4123 1.0967 1.411 1.0967 1.4144 1.0953 1.4142 1.0949 1.0955 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 3 8 8 9 14 1 15 11 12 16 1 5 5 5 12 12 13 6 6 6 11 11 14 3 3 3 11 11 15 2 2 2 12 12 16 2 2 2 4 4 13 7 7 7 14 14 29 4 4 4 18 18 33 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 3 4 5 6 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 10 9 10 10 15 13 17 31 32 35 38 12 13 24 13 24 24 11 14 25 14 25 25 11 15 26 15 26 26 12 16 27 16 27 27 4 13 28 13 28 28 14 29 30 29 30 30 18 33 34 33 34 34 19 20 20 21 36 36 22 37 37 23 39 39 23 40 40 22 41 41 97.9505 108.293 105.8222 110.5599 108.3385 122.8929 111.5414 113.686 113.755 107.7969 109.3381 107.5777 105.4312 110.1226 107.3558 111.0568 111.9278 108.1452 108.2409 109.1346 112.5031 103.7976 112.2122 108.8186 109.9941 107.1969 108.7794 111.3308 110.4228 108.9027 110.1688 108.0411 105.4731 108.9559 113.9744 110.81 109.3472 107.2989 110.7904 108.9877 108.8889 110.3855 110.4412 111.1116 111.64 106.0271 109.0503 109.9634 108.9918 108.4459 106.8963 106.909 112.183 112.3066 109.8045 120.3128 120.4001 119.2834 120.3993 119.6182 119.9821 120.3506 120.1026 119.5466 119.9783 119.9426 120.0789 120.0488 119.8292 120.1211 119.9383 120.0204 120.0409 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 8 9 10 3 9 10 15 15 15 14 14 14 1 1 1 17 17 17 15 15 15 31 31 31 32 32 32 35 35 35 5 5 5 13 13 13 24 24 24 5 5 5 12 12 12 24 24 24 6 6 6 11 11 11 25 25 25 3 3 3 11 11 11 26 26 26 2 2 2 12 12 12 27 27 27 4 4 33 33 34 34 17 17 20 20 17 17 19 19 18 18 36 36 18 18 37 37 19 19 39 39 20 20 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 8 8 8 14 14 14 15 15 15 13 13 13 15 15 15 17 17 17 11 11 11 12 12 12 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 13 13 13 38 38 38 12 16 27 4 13 28 11 15 26 2 13 28 18 33 34 12 13 24 11 14 25 14 29 30 6 14 25 6 14 25 6 14 25 3 15 26 3 15 26 3 15 26 2 16 27 2 16 27 2 16 27 2 4 28 2 4 28 2 4 28 7 29 30 7 29 30 7 29 30 19 20 19 20 19 20 21 36 21 36 22 37 22 37 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 -81.9171 32.8946 166.3812 41.702 -71.3064 151.3549 63.166 -174.5869 -57.294 177.5314 -63.7222 57.9938 -139.3086 101.2819 -20.3014 -67.0102 173.0236 51.6284 -174.2116 64.6379 -52.9065 50.6262 172.7127 -69.1403 -68.3255 56.9045 175.7754 -59.8521 62.1258 -179.3042 -64.8167 169.7844 47.8231 175.8446 50.4457 -71.5156 56.7004 -68.6985 169.3401 72.233 -169.4186 -48.3282 -166.8119 -48.4635 72.6268 -47.7241 70.6243 -168.2854 -179.5244 63.609 -60.2317 -55.9919 -172.8585 63.3008 65.2969 -51.5696 -175.4104 172.2503 -69.9696 51.3914 54.8738 172.654 -65.985 -65.4603 52.3199 173.6809 65.4142 -58.0582 -177.5127 -176.2404 60.2872 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 332.19869999999986 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3.805456 4.213363 2.463076 1.475390 3.857449 5.943569 5.259839 6.475431 1.550200 0.000000 2.831392 2.483685 1.467599 2.431726 2.413359 3.843116 5.208764 3.429127 3.110218 4.088191 1.541015 2.561649 0.000000 5.761674 1.487617 4.229625 3.686001 3.829000 2.508137 2.469063 5.923503 5.887071 6.996605 2.565714 1.540750 2.969035 0.000000 3.692207 1.469870 2.451439 1.440880 3.782227 4.265089 4.192241 3.522711 4.155050 4.978074 2.536219 2.911976 1.547177 2.445250 0.000000 7.119708 2.402691 5.706422 4.738068 5.021048 3.091895 1.462413 7.176781 7.062822 8.436987 3.944430 2.575976 4.366247 1.531189 3.741289 0.000000 4.757907 2.925299 4.266798 1.513265 6.193504 6.542507 4.813836 3.574762 5.319680 5.983737 5.009162 5.196369 3.820421 4.264212 2.474425 5.044473 0.000000 5.037664 4.289993 5.086269 2.450286 7.263721 7.928208 6.150754 3.487505 5.558189 6.173708 6.225800 6.529780 4.864441 5.701586 3.760516 6.420463 1.506936 0.000000 5.961755 4.900090 6.170447 3.392021 8.075254 8.637859 6.476365 4.467655 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2.848572 4.307195 5.230761 6.506440 7.530678 6.950417 8.767130 8.270790 9.095647 0.000000 5.462150 2.740380 4.241350 4.444192 2.613499 2.042611 4.155201 6.129387 5.068008 6.727334 2.173882 1.103910 2.889183 2.180744 3.369675 2.771789 5.500773 6.714133 7.217619 7.632252 8.489944 8.841860 9.227469 3.078829 0.000000 2.769785 2.791712 2.137582 2.636103 2.556977 4.233949 5.548732 3.454415 2.460618 4.211768 2.171023 2.900932 1.109447 3.445469 2.192782 4.620740 4.109398 4.955770 5.630339 5.549065 6.707276 6.634847 7.152810 3.077354 2.793813 0.000000 6.024929 2.129738 4.321211 3.974676 4.227941 2.791559 2.660565 6.121889 6.419421 7.097859 2.858049 2.199957 3.337224 1.115605 2.671011 2.172772 4.369619 5.868762 6.688495 6.702390 8.078513 8.088332 8.696482 2.709246 3.110854 4.079958 0.000000 4.132456 2.115720 2.649116 2.108257 4.196496 4.424429 4.283367 3.892151 4.912587 5.161266 2.841863 3.300954 2.201871 2.672620 1.116896 4.023958 2.676830 4.035741 5.156317 4.563591 6.424901 5.957450 6.763612 2.701667 4.027720 3.118937 2.409835 0.000000 7.134009 2.609699 5.935853 4.828567 5.092039 3.476876 2.137321 7.219322 6.836422 8.549033 4.210076 2.822542 4.499298 2.164785 4.018097 1.110045 5.234419 6.474898 6.681948 7.691811 8.023523 8.880305 9.028270 4.815100 2.566273 4.481194 3.087278 4.562097 0.000000 7.848312 3.376342 6.319115 5.713261 5.239707 2.770975 2.059170 8.057653 7.791867 9.083655 4.291803 2.824265 5.029645 2.169832 4.588552 1.101083 6.063380 7.473574 7.908362 8.572743 9.303818 9.873211 10.201035 4.536356 3.081634 5.337503 2.541169 4.750164 1.800029 0.000000 5.092402 4.683164 3.818157 5.657005 0.993035 2.486593 6.393349 6.377518 4.916901 5.809651 1.995405 2.552033 3.275796 4.040077 4.498948 5.075384 6.956090 8.106965 8.903690 8.643223 10.080014 9.846653 10.510540 2.436715 2.718879 3.457069 4.391616 4.821160 5.185507 5.083407 0.000000 6.712203 4.032872 4.948104 5.812457 3.365334 0.993501 4.460869 7.427553 6.892564 7.562890 2.712437 2.033371 4.101785 2.679426 4.383519 3.370973 6.613892 8.051574 8.872598 8.781403 10.227526 10.145947 10.804647 2.490494 2.882334 4.709226 2.543005 4.287306 4.011778 2.972239 2.931961 0.000000 5.550615 2.586585 4.919120 2.115078 6.403054 6.334024 3.982321 4.521543 5.899135 6.879613 5.171624 5.024879 4.170645 3.902703 2.736226 4.373644 1.101943 2.176942 2.667259 3.451432 4.070266 4.621604 4.868454 5.473098 5.249194 4.377356 4.115914 3.042184 4.506878 5.428060 7.076883 6.457504 0.000000 5.023459 3.260535 4.287878 2.120126 6.358143 6.574012 4.901694 3.883904 5.850748 6.050523 5.080793 5.352027 4.041879 4.350943 2.648529 5.233583 1.108632 2.183608 3.390969 2.758381 4.580107 4.133099 4.876384 5.060858 5.858547 4.589771 4.169077 2.365442 5.639367 6.156261 7.072839 6.477903 1.808635 0.000000 7.378941 2.492760 6.156660 4.287478 6.350566 4.904297 0.991490 6.940629 7.492734 8.738264 5.080674 4.087727 4.956011 2.632340 3.766703 1.999370 3.984330 5.249208 5.510597 6.485484 6.889230 7.690897 7.866152 5.348425 4.326681 5.239923 2.902411 3.940198 2.400038 2.877758 6.628545 5.016889 3.072415 4.172375 0.000000 6.398978 4.545681 6.438079 3.545711 7.989980 8.280069 5.822660 5.097472 6.419410 7.764067 7.001092 6.884430 5.780078 5.963271 4.675599 6.201412 2.742347 2.179293 1.096740 3.441772 2.178438 3.922574 3.441593 7.510846 6.796988 5.580698 6.402223 5.235456 5.969665 7.297769 8.752887 8.577318 2.426686 3.693168 4.847962 0.000000 4.506113 5.329902 4.684962 3.205784 7.405551 8.466630 7.430161 2.850110 5.569188 5.129632 6.445986 7.169953 5.090910 6.537573 4.270927 7.591837 2.754495 2.186102 3.444753 1.096716 3.923351 2.172562 3.438081 6.450503 7.568740 5.444164 6.436760 4.153742 7.845976 8.535597 8.285967 8.418267 3.803161 2.601264 6.661356 4.351761 0.000000 2.290264 3.858220 2.670471 1.638003 5.129159 6.646687 6.579650 1.038852 3.031953 3.535098 4.422881 5.265709 2.899736 5.075407 2.668278 6.255319 2.619026 2.750274 3.755901 2.794395 4.570499 3.815095 4.595580 4.767313 5.450186 2.953040 5.316129 3.146170 6.295961 7.179995 6.078248 6.828588 3.511885 3.054923 5.925402 4.264778 2.655579 0.000000 7.508175 6.923303 8.067173 5.444441 9.932432 10.620205 8.318287 5.986822 7.508030 8.659849 9.089936 9.180327 7.705058 8.383283 6.789136 8.694181 4.712425 3.446706 2.176811 3.921942 1.095286 3.442009 2.180124 9.602434 9.039504 7.400582 8.799178 7.313730 8.406794 9.792937 10.784440 10.932952 4.760236 5.518078 7.337399 2.507091 5.018636 5.499695 0.000000 5.957169 7.449304 6.733834 5.215901 9.449757 10.751108 9.505330 4.221579 6.773311 6.385756 8.652966 9.380913 7.185393 8.788705 6.503546 9.723718 4.712256 3.445809 3.920740 2.174123 3.441952 1.094914 2.180135 8.782840 9.616529 7.279311 8.813814 6.571907 9.815916 10.735847 10.390456 10.794761 5.582484 4.851210 8.636331 5.017426 2.496494 4.354405 4.348116 0.000000 7.326396 8.087168 8.189875 6.082365 10.557053 11.678541 9.873618 5.637669 7.664171 8.079092 9.778672 10.230087 8.278329 9.549274 7.507252 10.183799 5.438841 3.931938 3.440414 3.439853 2.179701 2.179787 1.095534 10.131051 10.243246 8.108044 9.789967 7.837829 10.055041 11.268821 11.491579 11.878372 5.944218 5.952358 8.912955 4.346494 4.341451 5.537133 2.511427 2.512139 0.000000 0.2798497 0.1622556 0.1095276 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= 262 262 262 262 262 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 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= 13432 LenP2D= 41161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.11D-03 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= 264 264 264 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1578.69109973290 -1578.53545786512 0.155641867778 -1579.07831448994 -0.542856624813 -1577.91273627582 1.165578214114 -1579.33607305505 -1.423336779224 -1579.40792746224 -0.071854407198 -1579.41633541089 -0.008407948642 -1579.41890660573 -0.002571194840 -1579.41905703826 -0.000150432531 -1579.41906548946 -0.000008451199 -1579.41918681862 -0.000121329165 -1579.41918604512 0.000000773506 -1579.41918731368 -0.000001268560 -1579.41918737038 -0.000000056706 -1579.41918741177 -0.000000041391 -1579.41918741589 -0.000000004113 -1579.41918741621 -0.000000000322 -1579.41918741622 -0.000000000013 -1579.41918741624 -0.000000000015 -1579.41918742 19 1.576014339498e+03 -8.310121698480e+03 2.857061830248e+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. -5.64857513e-01 -9.87954603e-01 -1.85893389e+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 8 8 8 8 8 8 8 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 -0.018371829 0.004052137 -0.013449385 -0.018780624 -0.009429686 0.017810614 -0.061722757 -0.032520207 -0.057527407 0.025722461 0.014112114 0.018541739 -0.007601200 -0.000490613 0.028194857 0.026923145 -0.008410240 0.014030791 -0.008356023 -0.027922206 -0.021382932 -0.041507419 0.053836046 -0.036367603 -0.031661719 0.032803178 0.150224897 0.147644495 -0.007250118 -0.066878960 -0.000373338 -0.011846788 0.008758293 -0.022043834 0.001929296 -0.009306500 0.009759868 -0.011597813 0.015758333 0.021528002 -0.012026844 0.007359221 -0.009995467 0.026225345 -0.003424324 0.002992894 0.007223650 0.006758084 -0.027669281 -0.016894306 -0.009355504 0.019801924 -0.007563625 -0.006932334 -0.002976499 -0.005685444 0.010630471 -0.003864122 0.008086639 -0.008972730 -0.004681162 -0.003942496 0.010977421 -0.005283578 0.008575651 -0.007518141 -0.011369795 0.004697703 0.003191530 -0.004953561 -0.004002255 -0.015233618 0.001512453 -0.000421637 0.003379330 -0.000791333 -0.003992962 0.007198956 0.004440106 0.000325521 -0.011817529 0.005658215 -0.002905359 -0.013723657 0.005788018 0.006192409 0.012536869 0.003566734 -0.000017102 -0.002598909 0.016524248 -0.001945354 0.000327078 0.004806027 -0.001250729 -0.018299775 0.002778323 -0.006101294 0.002843927 0.001757701 -0.000182852 -0.010720406 -0.015404468 0.005849487 0.001812554 0.004687128 -0.004361251 0.002607481 0.004458077 0.000913314 -0.005222591 -0.000664685 0.001117451 -0.007659075 -0.002978907 -0.001908962 0.005534239 -0.003246059 0.004376321 -0.003774676 -0.006052158 0.002353880 0.001689372 0.150224897 0.025242213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1579.54232164974 -1579.54241781763 -0.000096167896 -1579.54240975396 0.000008063673 -1579.54241939644 -0.000009642480 -1579.54261009284 -0.000190696399 -1579.54260800700 0.000002085835 -1579.54261057522 -0.000002568214 -1579.54261069894 -0.000000123725 -1579.54261087824 -0.000000179300 -1579.54261088231 -0.000000004072 -1579.54261088315 -0.000000000835 -1579.54261088338 -0.000000000227 -1579.54261088345 -0.000000000074 -1579.54261088339 0.000000000056 -1579.54261088 14 1.573168847783e+03 -8.248634903701e+03 2.828348394831e+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 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 -88.342519 -18.830556 -18.818860 -18.814673 -18.808856 -18.806946 -18.805500 -18.804188 -18.780154 -18.778015 -10.043851 -9.992779 -9.992686 -9.991456 -9.991241 -9.985334 -9.968372 -9.938499 -9.927771 -9.926165 -9.925314 -9.924758 -9.923207 -7.931288 -5.951007 -5.950024 -5.948808 -1.034761 -1.018003 -0.980748 -0.965497 -0.955373 -0.943598 -0.938042 -0.930845 -0.923389 -0.799455 -0.748658 -0.745258 -0.717890 -0.693875 -0.664370 -0.648283 -0.627966 -0.605818 -0.585223 -0.569229 -0.566686 -0.548935 -0.521894 -0.507572 -0.504166 -0.495306 -0.487103 -0.479372 -0.473267 -0.461063 -0.446432 -0.444509 -0.439074 -0.429684 -0.417530 -0.416772 -0.401843 -0.399217 -0.393421 -0.388982 -0.386072 -0.384270 -0.377784 -0.352089 -0.344205 -0.340463 -0.334208 -0.322696 -0.319502 -0.317130 -0.310487 -0.301583 -0.297194 -0.292076 -0.290641 -0.283577 -0.275021 -0.273765 -0.264367 -0.261321 -0.254299 -0.246281 -0.244275 -0.243302 -0.234112 -0.151512 -0.089032 -0.070600 -0.055377 -0.033638 -0.021856 0.005863 0.019635 0.023554 0.036035 0.052144 0.060822 0.063806 0.070692 0.073865 0.077307 0.087424 0.093650 0.097333 0.106819 0.114697 0.117685 0.124899 0.125974 0.133905 0.135799 0.141939 0.144235 0.152887 0.154529 0.160839 0.165674 0.171543 0.176688 0.188096 0.197060 0.203292 0.220305 0.224661 0.229675 0.243166 0.246040 0.255216 0.264697 0.279173 0.285086 0.286895 0.293714 0.313335 0.316162 0.318184 0.324318 0.327427 0.339078 0.343775 0.349727 0.355088 0.362107 0.365989 0.370852 0.378201 0.380809 0.383121 0.393563 0.394382 0.403391 0.408132 0.413452 0.424890 0.433928 0.439109 0.443654 0.461712 0.467037 0.472973 0.481019 0.489447 0.503444 0.513169 0.531395 0.535642 0.557957 0.584996 0.592710 0.601128 0.608988 0.613988 0.618677 0.627773 0.635496 0.642831 0.659700 0.677344 0.697775 0.705636 0.719077 0.722061 0.730588 0.743519 0.758311 0.772555 0.776747 0.783978 0.789701 0.800497 0.819385 0.828061 0.830577 0.854578 0.858220 0.871916 0.882605 0.891517 0.895284 0.903472 0.915522 0.934968 0.939888 0.957184 0.960930 0.985340 0.995223 1.005081 1.016832 1.023389 1.042219 1.060038 1.071318 1.080533 1.086927 1.112247 1.129385 1.139723 1.148535 1.157231 1.179515 1.191960 1.218372 1.229852 1.253323 1.284788 1.297318 1.322253 1.372432 1.407765 1.455574 1.460204 1.484918 1.573353 1.645488 1.658233 1.675491 1.724467 1.766877 1.836960 4.994342 5.007075 5.058021 7.171638 22.298465 22.369377 22.489271 22.506304 22.522139 22.535387 22.573143 22.583172 22.608092 22.627988 22.641309 22.655686 22.758334 41.373373 41.398829 41.421535 41.465685 41.471698 41.473109 41.515183 41.531511 41.565583 191.372160 121.098837 29.117243 29.117714 29.116889 29.116757 29.118221 29.117481 29.117882 29.117743 29.118784 15.959767 15.957745 15.956406 15.958441 15.957628 15.957892 15.958236 15.954876 15.954935 15.954710 15.956007 15.955987 15.955766 18.410133 17.471959 17.477621 17.481210 2.536621 2.392496 2.420079 2.555359 2.566561 2.607419 2.695960 2.792378 2.888330 1.505939 1.862313 1.717545 1.700056 1.609246 1.788679 2.263408 2.362085 1.927987 1.747309 1.316103 1.431548 1.525965 1.763715 1.586648 1.632725 1.636585 1.352609 1.360173 1.798534 2.017347 1.384767 1.652232 2.192766 1.636873 1.541216 1.670385 1.710863 1.651318 1.323210 1.480454 1.456723 1.798773 1.683100 1.947146 1.269036 2.011849 1.808025 1.789484 1.470477 2.004389 2.237204 2.187021 2.188777 2.275384 2.302420 2.272482 2.342049 2.337226 2.386732 2.417605 2.283199 1.444710 1.213556 2.093431 2.320952 3.592995 3.321438 1.585805 1.461015 3.293187 2.015358 1.978794 2.058728 2.461302 2.037703 2.005377 1.924736 1.824852 1.927488 1.299491 1.609757 1.470230 1.634115 2.029854 1.644215 1.468414 1.546897 1.339586 1.209688 1.575008 1.536325 1.701862 1.899532 1.836784 1.619349 1.616862 2.008829 1.938027 2.049614 1.910841 2.161182 0.945561 1.594889 1.837377 2.236146 2.108113 1.417875 1.650573 1.284178 1.677217 1.496616 1.316825 1.790731 1.431840 1.991733 1.660084 1.700654 1.497462 2.072240 1.746692 2.168398 1.810119 1.851968 1.973800 1.831002 2.010839 1.869862 1.769692 2.197033 1.832683 1.999137 2.134248 2.191047 2.198798 2.050500 2.144986 2.441413 2.303366 2.165047 2.283895 2.062998 2.181187 2.286304 2.119966 2.065903 2.490064 2.192910 2.294958 2.141706 2.829913 2.319978 2.615697 2.621477 2.458192 2.451403 2.074407 2.309956 2.328215 2.674349 2.754615 2.636354 2.539162 2.572716 2.577587 2.679383 2.689005 2.813821 2.638367 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 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 0.74113 1.22725 0.97859 1.00477 1.19551 0.45473 1.79501 1.79662 1.79620 0.20988 0.20910 0.20818 0.66519 0.69027 0.69911 0.45080 0.39926 0.27776 1.13242 0.85930 0.94499 0.92563 1.11088 1.03809 1.25524 0.34273 0.25386 0.41320 1.13271 0.85898 0.96840 0.96429 1.26647 0.94651 1.09103 0.48094 0.27345 0.40772 1.13236 0.85941 0.93550 0.92639 0.95506 1.17472 1.29121 0.18820 0.44173 0.45651 1.13235 0.85943 0.94738 0.92251 0.98875 1.17493 1.27564 0.21750 0.41814 0.47247 1.13238 0.85942 0.94795 0.92444 1.08600 1.29107 1.05134 0.37612 0.49729 0.25672 1.13236 0.85947 0.94856 0.90590 0.96797 1.17584 1.29067 0.20396 0.43980 0.50265 1.13262 0.85911 0.96184 0.98093 0.92530 1.11580 1.30676 0.36100 0.36960 0.55391 1.13291 0.85880 0.98921 1.01171 1.20447 1.21311 0.83095 0.46879 0.47978 0.28194 1.13292 0.85875 0.99360 1.01083 1.19867 0.94058 1.10993 0.46654 0.33390 0.41821 1.17442 0.81399 0.73832 0.56234 0.81055 0.83732 0.90556 0.10761 0.06374 0.11718 1.17444 0.81400 0.74181 0.56040 0.74302 0.85957 0.94847 0.04348 0.07961 0.24074 1.17439 0.81390 0.74049 0.58731 0.89089 0.75254 0.92591 0.10846 -0.02027 0.15697 1.17446 0.81396 0.74611 0.54718 0.74463 0.87639 0.92742 0.06379 0.01223 0.15514 1.17456 0.81391 0.75772 0.53585 0.79045 0.76497 0.92235 0.00492 0.02098 0.14408 1.17438 0.81416 0.74261 0.62238 0.83394 0.84602 0.91798 0.12623 0.11687 0.16378 1.17443 0.81402 0.74472 0.69922 0.75772 0.89232 0.93409 0.05137 0.14730 0.18005 1.17435 0.81400 0.75262 0.39798 0.86163 0.86606 0.87212 -0.03157 -0.07373 -0.07453 1.17441 0.81404 0.75511 0.55342 0.87184 0.87677 0.85578 0.11840 0.22547 0.15558 1.17441 0.81402 0.75529 0.55729 0.87578 0.85846 0.87207 0.13673 0.08809 0.22118 1.17442 0.81415 0.75669 0.52208 0.87214 0.85914 0.87228 0.10990 0.06468 0.17567 1.17442 0.81414 0.75761 0.52192 0.86495 0.87883 0.86029 0.06259 0.18381 0.10485 1.17444 0.81416 0.75832 0.53566 0.88367 0.86169 0.85128 0.16638 0.10207 0.07744 0.51051 0.28223 0.51151 0.21292 0.49940 0.18840 0.51114 0.27090 0.51168 0.28758 0.51075 0.28033 0.51220 0.24984 0.48058 0.15702 0.48619 0.17567 0.51371 0.25105 0.51321 0.27357 0.48559 0.16567 0.51536 0.24891 0.51373 0.23993 0.43702 0.12793 0.51521 0.25126 0.51493 0.24689 0.51502 0.24883 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 O O O O O O O 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 1.200656 -0.276334 -0.390504 -0.361086 -0.409104 -0.422710 -0.427170 -0.566872 -0.471668 -0.463928 -0.131038 -0.205551 -0.130604 -0.061305 0.070210 -0.358318 -0.395236 0.441073 -0.400812 -0.353321 -0.221161 -0.223414 -0.225107 0.207255 0.275568 0.312206 0.217961 0.200739 0.208920 0.237959 0.362403 0.338136 0.235241 0.213215 0.348737 0.235724 0.246339 0.435049 0.233529 0.238182 0.236143 0.00000 -9.38067496e-01 -2.33585263e+00 -8.19733533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3843 -5.9371 -2.0836 6.7287 -123.5399 -177.0299 -140.4136 -14.2940 -9.8735 -0.0743 23.4545 -30.0354 6.5808 -14.2940 -9.8735 -0.0743 -47.3486 -66.0287 11.7527 -55.6648 -26.0113 0.5115 -2.5937 -52.0508 23.2936 24.0498 -6432.8078 -5579.0900 -533.7228 366.5461 -266.9213 602.7335 16.9391 65.0839 15.1232 -1891.3670 -1169.2076 -889.0303 52.2636 33.5701 160.8824 0 -1579.5426109 3.282E-9 5.754E-5 17.4378836,-22.3305835,4.8926999,-10.6272447,-7.3407257,-0.0552151 C01 [X(C13H18O9S1)] -0.9380675 -2.3358526 -0.8197335 @ 0.000246743 0.000007040 -0.000019678 0.000043443 -0.000136583 0.000071901 -0.000080552 0.000247794 0.000009835 0.000030412 -0.000036796 -0.000061146 0.000014004 -0.000048106 -0.000034837 -0.000102116 -0.000076947 0.000060645 -0.000010255 0.000006854 0.000019495 -0.000116230 -0.000110824 0.000038454 -0.000026464 0.000001814 -0.000152073 -0.000042093 -0.000142354 0.000060759 -0.000094019 0.000018180 0.000075605 0.000154470 0.000050380 -0.000063838 0.000077486 -0.000110222 0.000034711 -0.000131306 -0.000002598 0.000015249 -0.000035270 0.000133926 -0.000075222 0.000029827 0.000012062 0.000028187 0.000041475 0.000062393 0.000040601 -0.000016580 -0.000027935 0.000020527 0.000013922 0.000029402 -0.000028535 0.000058511 -0.000021925 -0.000008042 0.000006081 -0.000006505 0.000012947 -0.000028714 0.000028797 -0.000003707 0.000006898 0.000006489 -0.000013789 0.000019986 -0.000005514 -0.000017606 -0.000006431 0.000012213 0.000013169 0.000000069 0.000013929 0.000042563 0.000014188 -0.000021287 -0.000004120 -0.000006375 -0.000021787 -0.000005969 -0.000004280 -0.000007108 0.000020310 -0.000000960 0.000011015 -0.000004421 -0.000002837 0.000000489 0.000020944 0.000020985 0.000043058 -0.000011483 0.000015240 0.000004190 0.000002508 -0.000011346 0.000008381 -0.000005703 -0.000009390 -0.000005751 -0.000004400 -0.000011880 0.000000699 0.000007807 -0.000003385 -0.000003266 -0.000015735 -0.000044421 0.000069520 -0.000056854 -0.000010472 0.000011981 -0.000004907 0.000004406 0.000001924 -0.000009690 -0.000002769 0.000002981 0.000005540 332.19869999999986 AuxInfo=1/0/N:23,21,22,19,20,16,17,18,14,12,11,13,15,7,6,5,8,9,10,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,18.1,19.1/rA:41SOOOOOOOO1O1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s1;s5;s6s11;s3s11;s2s12;s2s4s13;s7s14;s4;s17;s18;s18;s19;s20;s21s22;s11;s12;s13;s14;s15;s16;s16;s5;s6;s17;s17;s7;s19;s20;s8;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000178723 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H18O9S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.19869999999986 0 1 AuxInfo=1/0/N:23,21,22,19,20,16,17,18,14,12,11,13,15,7,6,5,8,9,10,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,18.1,19.1/rA:41SOOOOOOOO1O1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s1;s5;s6s11;s3s11;s2s12;s2s4s13;s7s14;s4;s17;s18;s18;s19;s20;s21s22;s11;s12;s13;s14;s15;s16;s16;s5;s6;s17;s17;s7;s19;s20;s8;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5052.inp" -scrdir="/scratch/" chk=000178723-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 000178723 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000294 0.000079 0.110890 0.027020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.659888e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2267.5750009044 274 636 274 92 92 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 0 332.19869999999986 AuxInfo=1/0/N:23,21,22,19,20,16,17,18,14,12,11,13,15,7,6,5,8,9,10,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,18.1,19.1/rA:41SOOOOOOOO1O1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s1;s5;s6s11;s3s11;s2s12;s2s4s13;s7s14;s4;s17;s18;s18;s19;s20;s21s22;s11;s12;s13;s14;s15;s16;s16;s5;s6;s17;s17;s7;s19;s20;s8;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.958078 0.000000 1.902524 3.749842 0.000000 3.446093 2.344397 2.944863 0.000000 4.117593 4.169706 2.916266 4.825805 0.000000 6.486550 3.781487 4.869057 5.631348 2.933858 0.000000 7.821222 2.883609 6.442063 4.958981 6.262691 4.395360 0.000000 1.783314 4.800744 2.781794 2.660527 5.401233 7.262997 7.564940 0.000000 1.608473 5.078421 2.850931 3.901830 3.965217 6.442023 7.919550 2.789640 0.000000 1.591615 6.336170 2.793578 4.814911 4.926277 7.459188 9.135494 2.738524 2.810875 0.000000 4.039147 2.912863 2.421957 3.789309 1.453654 2.465624 5.033772 4.901383 4.204300 5.027158 0.000000 5.324403 2.450838 3.805456 4.213363 2.463076 1.475390 3.857450 5.943569 5.259839 6.475432 1.550200 0.000000 2.831393 2.483685 1.467599 2.431726 2.413359 3.843116 5.208764 3.429127 3.110219 4.088191 1.541014 2.561649 0.000000 5.761675 1.487618 4.229625 3.686001 3.829000 2.508137 2.469063 5.923503 5.887071 6.996605 2.565715 1.540750 2.969035 0.000000 3.692207 1.469870 2.451439 1.440880 3.782227 4.265089 4.192241 3.522711 4.155051 4.978075 2.536219 2.911976 1.547177 2.445250 0.000000 7.119708 2.402691 5.706422 4.738068 5.021048 3.091895 1.462413 7.176781 7.062821 8.436987 3.944431 2.575976 4.366247 1.531190 3.741289 0.000000 4.757907 2.925298 4.266797 1.513265 6.193503 6.542507 4.813836 3.574761 5.319679 5.983737 5.009161 5.196369 3.820421 4.264212 2.474425 5.044473 0.000000 5.037664 4.289992 5.086268 2.450286 7.263721 7.928208 6.150754 3.487504 5.558188 6.173707 6.225799 6.529779 4.864441 5.701586 3.760516 6.420462 1.506936 0.000000 5.961754 4.900089 6.170447 3.392021 8.075254 8.637859 6.476365 4.467654 6.167415 7.198341 7.102446 7.213794 5.758616 6.356889 4.697728 6.815257 2.537122 1.417633 0.000000 4.886694 5.321187 5.200618 3.190287 7.749990 8.733824 7.339832 3.143103 5.678559 5.714521 6.794891 7.363339 5.374572 6.662105 4.470198 7.561101 2.539760 1.419414 2.448036 0.000000 6.649063 6.274310 7.167316 4.595246 9.208378 9.975584 7.863167 5.049753 6.822548 7.751149 8.328383 8.532353 6.911527 7.743561 5.976006 8.207393 3.835935 2.455728 1.412320 2.826656 0.000000 5.699593 6.606203 6.347247 4.445275 8.920277 10.055932 8.587756 3.921279 6.378398 6.391485 8.064098 8.656157 6.591051 7.993920 5.795983 8.834966 3.836390 2.455559 2.825864 1.411029 2.448876 0.000000 6.533590 7.014374 7.244927 5.025358 9.591453 10.620551 8.818111 4.817830 6.919426 7.389280 8.756423 9.179909 7.274946 8.469525 6.441282 9.121025 4.343312 2.836405 2.447719 2.447343 1.414373 1.414225 0.000000 4.391031 3.389248 2.548210 4.172994 2.127747 2.667810 5.236923 5.186723 4.896153 5.124728 1.116914 2.174637 2.167884 2.866018 2.848572 4.307196 5.230761 6.506439 7.530677 6.950417 8.767130 8.270790 9.095647 0.000000 5.462150 2.740380 4.241349 4.444191 2.613499 2.042612 4.155201 6.129387 5.068008 6.727334 2.173882 1.103909 2.889182 2.180744 3.369674 2.771789 5.500772 6.714133 7.217618 7.632252 8.489944 8.841860 9.227469 3.078828 0.000000 2.769785 2.791712 2.137582 2.636103 2.556978 4.233950 5.548732 3.454415 2.460617 4.211768 2.171023 2.900932 1.109448 3.445469 2.192782 4.620740 4.109397 4.955770 5.630338 5.549065 6.707276 6.634847 7.152809 3.077354 2.793813 0.000000 6.024930 2.129739 4.321211 3.974676 4.227941 2.791559 2.660565 6.121889 6.419421 7.097859 2.858049 2.199957 3.337223 1.115605 2.671011 2.172773 4.369619 5.868762 6.688495 6.702391 8.078514 8.088333 8.696483 2.709246 3.110854 4.079958 0.000000 4.132456 2.115720 2.649116 2.108256 4.196496 4.424429 4.283368 3.892151 4.912586 5.161266 2.841863 3.300955 2.201870 2.672621 1.116895 4.023959 2.676830 4.035740 5.156317 4.563591 6.424901 5.957450 6.763611 2.701667 4.027720 3.118937 2.409836 0.000000 7.134009 2.609700 5.935853 4.828567 5.092040 3.476876 2.137322 7.219322 6.836422 8.549034 4.210076 2.822542 4.499298 2.164785 4.018097 1.110045 5.234419 6.474898 6.681947 7.691812 8.023524 8.880305 9.028270 4.815100 2.566273 4.481194 3.087278 4.562098 0.000000 7.848312 3.376341 6.319114 5.713261 5.239708 2.770975 2.059170 8.057652 7.791866 9.083654 4.291803 2.824265 5.029644 2.169831 4.588551 1.101083 6.063380 7.473573 7.908362 8.572742 9.303818 9.873211 10.201035 4.536356 3.081634 5.337503 2.541169 4.750164 1.800029 0.000000 5.092403 4.683164 3.818157 5.657005 0.993035 2.486593 6.393349 6.377518 4.916902 5.809652 1.995405 2.552033 3.275796 4.040077 4.498948 5.075384 6.956090 8.106965 8.903689 8.643223 10.080014 9.846653 10.510540 2.436714 2.718879 3.457070 4.391616 4.821160 5.185507 5.083406 0.000000 6.712203 4.032873 4.948104 5.812457 3.365334 0.993502 4.460869 7.427553 6.892564 7.562890 2.712437 2.033371 4.101784 2.679426 4.383519 3.370973 6.613892 8.051574 8.872598 8.781403 10.227526 10.145948 10.804647 2.490494 2.882334 4.709226 2.543005 4.287306 4.011779 2.972239 2.931960 0.000000 5.550616 2.586585 4.919121 2.115079 6.403055 6.334025 3.982321 4.521543 5.899135 6.879613 5.171624 5.024880 4.170645 3.902703 2.736227 4.373644 1.101944 2.176942 2.667258 3.451432 4.070266 4.621604 4.868454 5.473099 5.249193 4.377356 4.115915 3.042184 4.506878 5.428060 7.076883 6.457504 0.000000 5.023460 3.260535 4.287878 2.120127 6.358144 6.574012 4.901694 3.883904 5.850748 6.050523 5.080793 5.352027 4.041879 4.350943 2.648529 5.233583 1.108632 2.183608 3.390968 2.758382 4.580108 4.133099 4.876384 5.060858 5.858547 4.589771 4.169077 2.365442 5.639368 6.156260 7.072839 6.477903 1.808635 0.000000 7.378942 2.492760 6.156660 4.287479 6.350566 4.904298 0.991490 6.940629 7.492733 8.738264 5.080674 4.087728 4.956011 2.632341 3.766703 1.999370 3.984330 5.249208 5.510597 6.485484 6.889230 7.690897 7.866152 5.348425 4.326681 5.239923 2.902412 3.940198 2.400039 2.877758 6.628545 5.016890 3.072415 4.172375 0.000000 6.398978 4.545681 6.438078 3.545711 7.989979 8.280069 5.822660 5.097471 6.419409 7.764066 7.001091 6.884430 5.780078 5.963271 4.675598 6.201411 2.742347 2.179293 1.096740 3.441771 2.178438 3.922574 3.441593 7.510846 6.796987 5.580697 6.402223 5.235455 5.969665 7.297769 8.752886 8.577317 2.426685 3.693167 4.847961 0.000000 4.506113 5.329902 4.684962 3.205785 7.405551 8.466630 7.430161 2.850110 5.569189 5.129633 6.445986 7.169953 5.090910 6.537573 4.270928 7.591837 2.754495 2.186101 3.444753 1.096716 3.923351 2.172563 3.438081 6.450503 7.568740 5.444164 6.436760 4.153742 7.845976 8.535597 8.285967 8.418267 3.803161 2.601263 6.661356 4.351760 0.000000 2.290264 3.858220 2.670471 1.638003 5.129160 6.646688 6.579650 1.038852 3.031953 3.535098 4.422881 5.265709 2.899737 5.075407 2.668279 6.255319 2.619026 2.750273 3.755900 2.794396 4.570499 3.815095 4.595580 4.767313 5.450186 2.953040 5.316129 3.146170 6.295961 7.179995 6.078248 6.828588 3.511886 3.054924 5.925402 4.264778 2.655580 0.000000 7.508175 6.923303 8.067173 5.444441 9.932432 10.620206 8.318287 5.986822 7.508030 8.659849 9.089935 9.180328 7.705058 8.383283 6.789136 8.694181 4.712425 3.446706 2.176811 3.921942 1.095286 3.442009 2.180124 9.602434 9.039503 7.400581 8.799178 7.313729 8.406794 9.792937 10.784440 10.932952 4.760236 5.518078 7.337399 2.507092 5.018636 5.499695 0.000000 5.957168 7.449303 6.733833 5.215901 9.449756 10.751108 9.505329 4.221578 6.773311 6.385756 8.652965 9.380913 7.185393 8.788704 6.503545 9.723717 4.712256 3.445809 3.920740 2.174123 3.441952 1.094914 2.180135 8.782840 9.616528 7.279311 8.813814 6.571906 9.815916 10.735846 10.390455 10.794760 5.582484 4.851210 8.636330 5.017425 2.496493 4.354404 4.348116 0.000000 7.326396 8.087167 8.189876 6.082365 10.557053 11.678542 9.873618 5.637669 7.664171 8.079092 9.778671 10.230088 8.278329 9.549274 7.507252 10.183799 5.438841 3.931938 3.440414 3.439853 2.179701 2.179787 1.095534 10.131051 10.243246 8.108044 9.789968 7.837829 10.055041 11.268821 11.491580 11.878372 5.944218 5.952358 8.912955 4.346494 4.341451 5.537133 2.511427 2.512139 0.000000 C13H18O9S 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 0 332.19869999999986 AuxInfo=1/0/N:23,21,22,19,20,16,17,18,14,12,11,13,15,7,6,5,8,9,10,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,18.1,19.1/rA:41SOOOOOOOO1O1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s1;s5;s6s11;s3s11;s2s12;s2s4s13;s7s14;s4;s17;s18;s18;s19;s20;s21s22;s11;s12;s13;s14;s15;s16;s16;s5;s6;s17;s17;s7;s19;s20;s8;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2798497 0.1622556 0.1095276 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= 13432 LenP2D= 41161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.11D-03 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= 264 264 264 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1578.80917647963 -1578.34252206777 0.466654411862 -1578.93980466226 -0.597282594489 -1577.65178278736 1.288021874902 -1577.29362247925 0.358160308109 -1577.29378161791 -0.000159138660 -1572.72952317476 4.564258443145 -1575.73487126742 -3.005348092656 -1544.51090012633 31.223971141088 -1576.52359077764 -32.012690651305 -1576.38887807732 0.134712700316 -1579.23759170741 -2.848713630090 -1579.02732910024 0.210262607167 -1579.30979323149 -0.282464131250 -1579.53346656892 -0.223673337431 -1579.52622480513 0.007241763797 -1579.52513408696 0.001090718169 -1579.54186705355 -0.016732966592 -1579.54247348284 -0.000606429286 -1579.54247955400 -0.000006071164 -1579.54248111997 -0.000001565966 -1579.54248139917 -0.000000279206 -1579.54248150170 -0.000000102526 -1579.54248152559 -0.000000023896 -1579.54248153562 -0.000000010021 -1579.54248154275 -0.000000007139 -1579.54248155159 -0.000000008838 -1579.54248155307 -0.000000001476 -1579.54248155305 0.000000000022 -1579.54248155310 -0.000000000049 -1579.54248155 30 1.573169455357e+03 -8.248635294106e+03 2.828348356292e+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= 1.67D-14 1.00D-09 XBig12= 4.64D+02 8.31D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 3.49D+02 3.83D+00. 123 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 2.10D+00 2.46D-01. 123 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.67D-03 1.10D-02. 97 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 4.20D-07 7.10D-05. 13 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.91D-11 4.78D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 5.64D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 605 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.674 -12.791 203.838 -7.490 -16.338 148.086 442.270 -38.982 371.283 -13.730 -52.930 350.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4631.900S 2017-09-13T08:45:08.000+02:00 -88.34253 -18.83055 -18.81886 -18.81467 -18.80887 -18.80694 -18.80550 -18.80420 -18.78015 -18.77801 -10.04385 -9.99277 -9.99268 -9.99145 -9.99124 -9.98532 -9.96836 -9.93849 -9.92776 -9.92616 -9.92530 -9.92475 -9.92320 -7.93130 -5.95101 -5.95003 -5.94882 -1.03477 -1.01800 -0.98075 -0.96549 -0.95537 -0.94359 -0.93804 -0.93085 -0.92340 -0.79943 -0.74866 -0.74526 -0.71789 -0.69387 -0.66437 -0.64829 -0.62797 -0.60582 -0.58522 -0.56923 -0.56668 -0.54893 -0.52189 -0.50757 -0.50416 -0.49531 -0.48709 -0.47936 -0.47326 -0.46107 -0.44643 -0.44451 -0.43908 -0.42968 -0.41753 -0.41677 -0.40184 -0.39922 -0.39343 -0.38898 -0.38607 -0.38427 -0.37779 -0.35209 -0.34421 -0.34046 -0.33421 -0.32269 -0.31950 -0.31713 -0.31049 -0.30158 -0.29720 -0.29208 -0.29064 -0.28358 -0.27502 -0.27377 -0.26437 -0.26133 -0.25430 -0.24628 -0.24427 -0.24330 -0.23411 -0.15152 -0.08904 -0.07059 -0.05537 -0.03365 -0.02186 0.00587 0.01963 0.02355 0.03603 0.05215 0.06082 0.06381 0.07069 0.07387 0.07731 0.08743 0.09366 0.09733 0.10682 0.11469 0.11769 0.12491 0.12598 0.13390 0.13581 0.14194 0.14423 0.15288 0.15453 0.16085 0.16568 0.17155 0.17669 0.18809 0.19706 0.20333 0.22031 0.22466 0.22967 0.24317 0.24606 0.25525 0.26466 0.27919 0.28508 0.28692 0.29372 0.31335 0.31616 0.31816 0.32432 0.32744 0.33907 0.34377 0.34973 0.35511 0.36209 0.36598 0.37087 0.37820 0.38081 0.38317 0.39357 0.39441 0.40340 0.40815 0.41348 0.42490 0.43393 0.43911 0.44365 0.46172 0.46704 0.47298 0.48102 0.48948 0.50344 0.51317 0.53139 0.53565 0.55800 0.58501 0.59273 0.60113 0.60899 0.61400 0.61869 0.62778 0.63550 0.64288 0.65972 0.67735 0.69776 0.70564 0.71907 0.72206 0.73057 0.74351 0.75829 0.77255 0.77675 0.78398 0.78970 0.80051 0.81940 0.82806 0.83060 0.85458 0.85822 0.87192 0.88260 0.89152 0.89528 0.90348 0.91553 0.93497 0.93989 0.95718 0.96093 0.98535 0.99523 1.00509 1.01685 1.02341 1.04221 1.06004 1.07133 1.08051 1.08692 1.11227 1.12938 1.13973 1.14854 1.15723 1.17951 1.19197 1.21836 1.22983 1.25334 1.28478 1.29731 1.32226 1.37241 1.40776 1.45557 1.46019 1.48490 1.57335 1.64549 1.65822 1.67550 1.72446 1.76686 1.83696 4.99431 5.00706 5.05806 7.17163 22.29848 22.36938 22.48928 22.50631 22.52214 22.53540 22.57315 22.58318 22.60809 22.62799 22.64132 22.65570 22.75835 41.37336 41.39882 41.42153 41.46568 41.47170 41.47311 41.51518 41.53151 41.56558 191.37215 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 O O O O O O O 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 1.200587 -0.276376 -0.390448 -0.361215 -0.409088 -0.422669 -0.427174 -0.566855 -0.471626 -0.463910 -0.131038 -0.205903 -0.130671 -0.060925 0.070279 -0.358285 -0.394842 0.441003 -0.400710 -0.353346 -0.221205 -0.223373 -0.225107 0.207235 0.275670 0.312232 0.217877 0.200676 0.208891 0.237942 0.362390 0.338128 0.235206 0.213076 0.348696 0.235670 0.246365 0.435019 0.233540 0.238155 0.236127 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 O O O O O O O C C C C C C C C C C C C C 1.200587 -0.276376 -0.390448 -0.361215 -0.046698 -0.084541 -0.078478 -0.131836 -0.471626 -0.463910 0.076198 0.069767 0.181561 0.156952 0.270955 0.088548 0.053440 0.441003 -0.165040 -0.106982 0.012336 0.014782 0.011021 0.00000 1.41938585e-01 -2.48332334e+00 -9.05653934e-01 2.61674184e+02 -1.27912404e+01 2.03837731e+02 -7.49027532e+00 -1.63384562e+01 1.48085855e+02 -5.2534 -3.5473 -0.0009 0.0009 0.0011 3.2752 10.9412 24.8099 33.3029 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 10.4760 24.7835 33.2899 43.2952 53.4824 62.0000 76.4272 88.2740 98.9949 114.4000 129.1287 165.0675 174.8889 189.8494 201.4518 219.4292 234.6000 253.7304 271.2893 298.4208 306.0296 320.4258 332.6203 338.0225 356.7228 372.6641 377.5147 395.7650 403.1159 410.7151 427.6612 438.2241 469.5164 490.6680 508.6000 547.8407 573.5013 590.5861 599.9491 612.8978 616.8614 638.0693 704.1122 722.1016 759.4650 825.1937 846.9836 857.2024 866.5893 876.5620 917.6940 937.7729 960.6373 964.0919 967.1346 976.0535 985.1662 987.5850 991.6902 1004.5619 1005.2588 1020.7448 1025.0275 1028.2758 1047.8352 1068.7475 1092.4332 1094.2505 1099.4961 1115.4276 1176.5024 1181.4864 1183.5370 1186.5618 1193.6072 1200.9549 1229.7150 1237.9350 1256.1903 1275.7670 1304.8699 1313.3619 1321.5913 1330.2220 1330.7545 1336.8001 1344.7378 1361.9945 1370.2574 1378.6342 1381.2038 1387.5243 1388.1908 1442.4134 1459.9175 1478.9753 1488.1664 1595.4417 1616.3264 2806.4058 2907.9829 2913.8472 2928.3234 2979.0816 2986.6699 3005.6278 3068.9539 3085.5310 3102.7178 3125.7190 3129.4228 3140.4134 3154.9815 3170.1932 3525.6989 3536.3346 3555.9543 4.6039 5.6204 6.0181 6.1852 6.5961 6.1432 5.4011 7.4393 4.7781 6.7790 8.3510 4.3513 7.3339 4.9142 6.0451 5.3484 4.5406 5.9851 6.4541 4.6544 5.1866 3.0543 1.3080 5.9591 5.8318 5.3424 4.2314 5.1417 2.7849 1.3828 1.2294 6.2680 3.8064 4.4403 4.4280 3.9801 4.5071 9.6321 3.9334 5.4837 6.2873 4.4888 1.8236 1.1513 1.8139 3.7877 2.9864 1.2929 11.8457 4.3450 6.7420 1.5058 5.4106 1.8005 7.8876 4.3292 1.4482 3.9955 5.6708 2.7638 2.1815 2.4137 4.3459 2.4336 2.8876 4.2784 3.1344 1.6611 3.2898 2.1468 1.0597 1.1636 1.3011 1.2274 1.1226 1.2868 2.3377 1.2580 1.2092 1.1638 1.2245 1.2574 1.2591 1.2702 1.2952 1.4507 1.2364 1.2148 1.1946 1.3262 1.3941 1.3273 7.9408 2.1717 1.0819 1.1201 2.3366 6.0137 6.0821 1.0719 1.0821 1.0826 1.0823 1.0685 1.0640 1.0842 1.0858 1.1005 1.0956 1.0874 1.0878 1.0915 1.0961 1.1015 1.0659 1.0655 1.0657 0.0003 0.0020 0.0039 0.0068 0.0111 0.0139 0.0186 0.0342 0.0276 0.0523 0.0820 0.0699 0.1322 0.1044 0.1445 0.1517 0.1472 0.2270 0.2799 0.2442 0.2862 0.1848 0.0853 0.4012 0.4372 0.4371 0.3553 0.4745 0.2666 0.1374 0.1325 0.7092 0.4944 0.6299 0.6749 0.7038 0.8734 1.9794 0.8342 1.2137 1.4096 1.0767 0.5327 0.3537 0.6164 1.5196 1.2622 0.5597 5.2413 1.9670 3.3453 0.7802 2.9418 0.9860 4.3468 2.4300 0.8281 2.2960 3.2858 1.6433 1.2988 1.4817 2.6903 1.5161 1.8680 2.8793 2.2039 1.1719 2.3432 1.5737 0.8642 0.9570 1.0738 1.0181 0.9424 1.0934 2.0828 1.1358 1.1243 1.1160 1.2284 1.2779 1.2957 1.3242 1.3514 1.5274 1.3173 1.3277 1.3215 1.4851 1.5669 1.5056 9.0159 2.6622 1.3587 1.4436 3.0489 9.0189 9.3618 4.9741 5.3913 5.4155 5.4680 5.5874 5.5920 5.7706 6.0254 6.1733 6.2143 6.2598 6.2769 6.3425 6.4281 6.5225 7.8067 7.8511 7.9394 0.0351 0.6630 0.5805 0.2380 0.2000 3.0102 3.2242 5.2706 5.4036 1.7616 0.4416 0.7556 2.8298 3.7428 4.9895 2.1863 20.1839 5.2668 2.2283 2.9564 0.4688 4.7493 46.2586 8.7769 11.1466 46.7275 36.1036 6.6933 1.6791 207.6171 146.6391 5.0492 30.7773 32.6909 20.1685 25.8933 8.2729 67.1682 32.8035 32.4185 1.3958 33.1696 64.0021 140.7043 83.1134 13.1439 6.9412 0.3102 186.1406 80.1486 90.7355 2.7699 116.8279 10.8022 344.0189 56.9549 0.6135 19.8000 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