Gaussian 09 GINC-KIMIK2027 CBGUSER 000230155 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 391.9553999999998 0 1 AuxInfo=1/0/N:18,19,15,10,17,20,13,9,8,11,12,14,7,16,1,2,6,4,5,3/E:(1,2)/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:36BrBrOOOO1CC3CC3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s2s8;s4s10;;s5s12;s9;s3s6s13;s11s14;s13;s13;s4s5;s7;s9;s10;s13;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2191.inp" -scrdir="/scratch/" chk=000230155.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230155 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 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 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 3 3 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 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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 13 14 15 15 15 17 18 18 18 19 19 19 20 20 9 11 7 16 12 20 14 20 16 8 9 21 10 11 15 22 12 23 17 14 16 18 19 24 17 25 26 27 28 29 30 31 32 33 34 35 36 1.9969 1.9097 1.4584 1.3923 1.3863 1.4672 1.385 1.4679 1.2026 1.513 1.5403 1.1256 1.4216 1.395 1.5114 1.1154 1.3736 1.0919 1.4155 1.4302 1.5218 1.5268 1.5287 1.1221 1.3754 1.1 1.1015 1.0983 1.0896 1.0966 1.0998 1.0966 1.0961 1.0991 1.0987 1.0982 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 14 3 3 3 8 8 9 7 7 10 1 1 1 7 7 15 8 8 12 2 2 8 4 4 10 16 16 16 18 18 19 5 5 12 9 9 9 25 25 26 3 3 6 11 11 14 13 13 13 29 29 30 13 13 13 32 32 33 4 4 4 5 5 35 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 20 20 8 9 21 9 21 21 10 11 11 7 15 22 15 22 22 12 23 23 8 17 17 10 14 14 18 19 24 19 24 24 12 17 17 25 26 27 26 27 27 6 13 13 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 5 35 36 35 36 36 118.2199 106.0712 106.03 107.1491 106.0613 108.0657 112.1981 111.238 111.7942 118.3108 121.3249 120.3637 107.3199 109.2328 104.4176 113.7561 110.2308 111.3765 116.8205 120.3337 122.8432 120.5265 116.365 123.1084 128.0654 109.8667 122.0677 108.8536 107.6338 108.9343 112.6573 109.5213 109.1627 109.9966 128.0697 121.9336 111.0921 111.5036 112.2695 107.0214 107.3367 107.3493 121.419 107.1665 131.414 115.7053 122.1285 122.1658 111.0399 111.6225 111.863 107.2433 107.545 107.2884 111.05 111.5285 111.8168 107.5765 107.3397 107.3014 108.0327 107.9007 107.8726 107.8472 107.8344 117.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 7 7 20 20 12 12 12 20 20 14 14 14 3 3 9 9 21 21 3 3 3 8 8 8 21 21 21 7 7 11 11 7 7 10 10 1 1 1 7 7 7 22 22 22 8 8 23 23 2 2 8 8 4 4 10 10 18 18 19 19 24 24 16 16 16 19 19 19 24 24 24 16 16 16 18 18 18 24 24 24 5 5 12 12 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 7 7 7 16 16 12 12 20 20 20 14 14 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 17 17 17 17 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 8 9 21 6 13 10 14 5 35 36 12 17 4 35 36 10 11 10 11 10 11 1 15 22 1 15 22 1 15 22 12 23 12 23 2 17 2 17 25 26 27 25 26 27 25 26 27 4 14 4 14 14 28 14 28 5 17 5 17 3 6 3 6 3 6 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 28 11 28 126.237 -113.7438 6.276 -8.835 171.4131 -179.8142 0.3655 -0.5305 115.8201 -116.8514 -0.2759 179.8439 0.496 -115.8894 116.8418 17.1682 -162.572 -98.8484 81.4113 135.0798 -44.6604 63.5369 -57.4106 176.6712 -179.7913 59.2612 -66.657 -54.0223 -174.9698 59.112 -179.4006 0.0335 0.3422 179.7764 -0.6237 179.4882 179.6413 -0.2468 175.3778 -65.3353 55.1739 -64.7513 54.5357 175.0449 60.5592 179.8462 -59.6446 179.9749 -0.2246 0.5562 -179.6433 -179.879 0.3303 0.0135 -179.7772 -0.0582 179.8306 -179.8912 -0.0024 129.8609 -49.8567 -107.7497 72.5327 10.4914 -169.2262 176.2467 56.6349 -63.5968 56.9443 -62.6675 177.1008 -64.7503 175.6379 55.4062 179.162 59.1844 -60.9669 -60.8294 179.1929 59.0417 61.0683 -58.9094 -179.0606 179.9787 -0.2307 0.1114 179.902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 11325 NPrTT= 56383 LenC2= 10179 LenP2D= 32642. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 3.70D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00059 0.00145 0.00327 0.00397 0.00565 0.00598 0.00725 0.01447 0.01814 0.01943 0.01986 0.02033 0.02114 0.02147 0.02188 0.02278 0.02725 0.03591 0.04122 0.04280 0.04530 0.04992 0.05251 0.05542 0.05547 0.05691 0.05747 0.05757 0.05881 0.05910 0.06252 0.07702 0.08113 0.10100 0.10435 0.11518 0.11783 0.12924 0.14281 0.15766 0.15944 0.15985 0.15998 0.16007 0.16010 0.16025 0.16027 0.16057 0.16163 0.16753 0.17321 0.17727 0.18112 0.18821 0.19898 0.21937 0.22224 0.23380 0.23969 0.24755 0.24951 0.25100 0.25347 0.26751 0.27399 0.28770 0.29167 0.29566 0.30101 0.30899 0.31200 0.31483 0.31837 0.32248 0.33186 0.33587 0.33679 0.33697 0.33725 0.33769 0.33846 0.33872 0.33989 0.34048 0.34095 0.34436 0.34823 0.34833 0.35283 0.37055 0.38686 0.40277 0.41185 0.42348 0.45265 0.45978 0.46940 0.48472 0.49759 0.66845 0.97098 RFO step: Lambda=-3.19525128D-07. 1 2 3 0.00164552 0.00000210 0.00000000 0.00005660 0.00005659 0.00005659 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 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 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 3.88592 3.71681 2.80359 2.67193 2.67548 2.81211 2.66911 2.81834 2.35839 2.89092 2.91856 2.08750 2.69901 2.67809 2.89057 2.08325 2.62993 2.06330 2.68436 2.66695 2.87870 2.91900 2.94223 2.08879 2.63583 2.09148 2.08189 2.08251 2.06227 2.08746 2.08572 2.08775 2.08735 2.08657 2.08772 2.08777 2.08103 2.03358 1.83920 1.83657 1.91843 1.87536 1.89142 1.94547 1.91511 1.91694 2.08147 2.12915 2.07248 1.88644 1.89984 1.78350 2.02542 1.89340 1.95847 2.06265 2.08938 2.13099 2.10489 2.02938 2.14889 2.22860 1.92631 2.12816 1.93123 1.88643 1.87945 1.94868 1.92559 1.89039 1.93263 2.22592 2.12453 1.91272 1.93571 1.92878 1.89537 1.88916 1.90117 2.14387 1.92581 2.21280 2.02963 2.12671 2.12683 1.91936 1.92652 1.94820 1.89586 1.88960 1.88295 1.91302 1.94323 1.92682 1.89533 1.89137 1.89300 1.87767 1.90383 1.90305 1.89955 1.90037 1.97688 1.70735 -2.45592 -0.38547 -0.07608 3.02763 -3.06751 0.09074 -0.14316 1.91465 -2.20153 -0.08909 3.06786 0.14248 -1.91809 2.20258 0.41829 -2.73663 -1.65913 1.46914 2.49665 -0.65827 1.21678 -0.92204 3.13801 -2.96352 1.18085 -1.04228 -0.83716 -2.97598 1.08407 3.13651 -0.02392 0.00780 3.13056 0.01624 -3.13496 -3.13860 -0.00662 3.08043 -1.11029 0.99998 -1.07100 1.02146 3.13173 1.11944 -3.07129 -0.96102 -3.12808 -0.00489 0.03283 -3.12717 3.13442 -0.00252 0.00205 -3.13489 -0.00090 3.12638 -3.12696 0.00032 2.51667 -0.66467 -1.62782 1.47403 0.41088 -2.77046 3.08365 0.99213 -1.10192 0.98170 -1.10983 3.07931 -1.12143 3.07023 0.97619 3.09288 0.99550 -1.10814 -1.06233 3.12348 1.01984 1.06128 -1.03610 -3.13975 3.12589 -0.02036 0.00118 3.13812 0.00000 -0.00001 -0.00004 0.00011 -0.00011 0.00006 -0.00009 0.00001 -0.00011 0.00001 0.00005 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00011 -0.00007 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00006 -0.00001 0.00001 0.00009 0.00010 0.00011 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 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0.00006 3.88575 3.71683 2.80340 2.67220 2.67546 2.81214 2.66916 2.81825 2.35831 2.89090 2.91869 2.08756 2.69901 2.67802 2.89064 2.08329 2.62988 2.06330 2.68435 2.66686 2.87858 2.91895 2.94229 2.08886 2.63580 2.09144 2.08186 2.08248 2.06224 2.08745 2.08576 2.08770 2.08730 2.08656 2.08760 2.08781 2.08102 2.03367 1.83914 1.83653 1.91856 1.87531 1.89141 1.94551 1.91503 1.91692 2.08146 2.12922 2.07243 1.88636 1.89991 1.78369 2.02531 1.89340 1.95842 2.06262 2.08939 2.13102 2.10484 2.02932 2.14899 2.22858 1.92628 2.12820 1.93131 1.88613 1.87945 1.94884 1.92575 1.89027 1.93256 2.22594 2.12458 1.91268 1.93559 1.92879 1.89550 1.88919 1.90117 2.14379 1.92559 2.21309 2.02953 2.12671 2.12694 1.91941 1.92634 1.94829 1.89582 1.88956 1.88306 1.91307 1.94296 1.92689 1.89534 1.89147 1.89305 1.87752 1.90391 1.90302 1.89971 1.90039 1.97678 1.70568 -2.45750 -0.38711 -0.07713 3.02629 -3.06643 0.09201 -0.14510 1.91287 -2.20339 -0.09024 3.06688 0.14437 -1.91631 2.20437 0.41892 -2.73577 -1.65854 1.46995 2.49730 -0.65740 1.21615 -0.92263 3.13758 -2.96399 1.18042 -1.04256 -0.83773 -2.97651 1.08370 3.13669 -0.02350 0.00777 3.13076 0.01627 -3.13526 -3.13836 -0.00670 3.07935 -1.11132 0.99887 -1.07221 1.02031 3.13050 1.11810 -3.07257 -0.96238 -3.12776 -0.00479 0.03290 -3.12731 3.13423 -0.00282 0.00217 -3.13488 -0.00099 3.12614 -3.12686 0.00026 2.51889 -0.66276 -1.62556 1.47598 0.41285 -2.76880 3.08229 0.99089 -1.10324 0.98056 -1.11083 3.07822 -1.12263 3.06916 0.97503 3.09228 0.99503 -1.10855 -1.06293 3.12300 1.01943 1.06089 -1.03636 -3.13994 3.12566 -0.02048 0.00113 3.13818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000033 0.008574 0.001646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.551402e-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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 13 14 15 15 15 17 18 18 18 19 19 19 20 20 9 11 7 16 12 20 14 20 16 8 9 21 10 11 15 22 12 23 17 14 16 18 19 24 17 25 26 27 28 29 30 31 32 33 34 35 36 2.0563 1.9669 1.4836 1.4139 1.4158 1.4881 1.4124 1.4914 1.248 1.5298 1.5444 1.1047 1.4283 1.4172 1.5296 1.1024 1.3917 1.0919 1.4205 1.4113 1.5233 1.5447 1.557 1.1053 1.3948 1.1068 1.1017 1.102 1.0913 1.1046 1.1037 1.1048 1.1046 1.1042 1.1048 1.1048 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 12 14 3 3 3 8 8 9 7 7 10 1 1 1 7 7 15 8 8 12 2 2 8 4 4 10 16 16 16 18 18 19 5 5 12 9 9 9 25 25 26 3 3 6 11 11 14 13 13 13 29 29 30 13 13 13 32 32 33 4 4 4 5 5 35 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 20 20 8 9 21 9 21 21 10 11 11 7 15 22 15 22 22 12 23 23 8 17 17 10 14 14 18 19 24 19 24 24 12 17 17 25 26 27 26 27 27 6 13 13 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 5 35 36 35 36 36 116.5154 105.3787 105.2275 109.9177 107.4501 108.3705 111.4673 109.728 109.8324 119.2597 121.9915 118.7444 108.0849 108.8526 102.1868 116.0478 108.4837 112.2118 118.1813 119.7128 122.0967 120.6011 116.2747 123.1221 127.6894 110.3692 121.9345 110.6512 108.0847 107.6843 111.6513 110.3284 108.3111 110.7314 127.5358 121.7269 109.5907 110.9082 110.5111 108.5965 108.2411 108.9289 122.8347 110.3408 126.784 116.2894 121.8517 121.8583 109.9714 110.3814 111.6237 108.6248 108.2661 107.8851 109.6079 111.339 110.3988 108.5944 108.3677 108.4609 107.5825 109.0812 109.0366 108.8361 108.8834 113.2666 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 16 16 16 7 7 20 20 12 12 12 20 20 14 14 14 3 3 9 9 21 21 3 3 3 8 8 8 21 21 21 7 7 11 11 7 7 10 10 1 1 1 7 7 7 22 22 22 8 8 23 23 2 2 8 8 4 4 10 10 18 18 19 19 24 24 16 16 16 19 19 19 24 24 24 16 16 16 18 18 18 24 24 24 5 5 12 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 7 7 7 16 16 12 12 20 20 20 14 14 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 17 17 17 17 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 8 9 21 6 13 10 14 5 35 36 12 17 4 35 36 10 11 10 11 10 11 1 15 22 1 15 22 1 15 22 12 23 12 23 2 17 2 17 25 26 27 25 26 27 25 26 27 4 14 4 14 14 28 14 28 5 17 5 17 3 6 3 6 3 6 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 28 11 97.8242 -140.7138 -22.0858 -4.3592 173.4703 -175.7556 5.1991 -8.2024 109.7013 -126.1383 -5.1046 175.7752 8.1637 -109.8985 126.1986 23.966 -156.7973 -95.0611 84.1756 143.0474 -37.716 69.7163 -52.8292 179.795 -169.7969 67.6576 -59.7182 -47.9658 -170.5113 62.1129 179.7085 -1.3707 0.4469 179.3677 0.9308 -179.6197 -179.8288 -0.3793 176.4959 -63.6151 57.2944 -61.3636 58.5254 179.4349 64.1391 -175.9719 -55.0624 -179.2255 -0.2801 1.8809 -179.1737 179.5891 -0.1442 0.1175 -179.6158 -0.0517 179.1281 -179.1615 0.0183 144.1945 -38.0826 -93.2674 84.4555 23.5414 -158.7357 176.6803 56.8447 -63.1351 56.247 -63.5885 176.4316 -64.2533 175.9112 55.9313 177.2089 57.0379 -63.492 -60.8667 178.9623 58.4324 60.8066 -59.3643 -179.8942 179.1004 -1.1663 0.0677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 391.9553999999998 AuxInfo=1/0/N:18,19,15,10,17,20,13,9,8,11,12,14,7,16,1,2,6,4,5,3/E:(1,2)/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:36BrBrOOOO1CC3CC3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s2s8;s4s10;;s5s12;s9;s3s6s13;s11s14;s13;s13;s4s5;s7;s9;s10;s13;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.895239 0.000000 3.108003 4.582077 0.000000 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0.06886 1.17427 0.81407 0.74631 0.51931 0.91147 0.88117 0.86623 0.06857 0.16182 0.15935 1.17421 0.81434 0.72583 0.69024 0.92896 0.87235 0.92302 0.23292 0.14515 0.20315 1.17421 0.81432 0.72588 0.69555 0.85181 0.93619 0.93621 0.11403 0.22247 0.23131 1.17459 0.81395 0.78004 0.61197 0.76612 0.85016 0.89433 0.05429 0.12990 0.14272 0.49439 0.17896 0.50505 0.18388 0.50531 0.19118 0.50735 0.25894 0.51006 0.24910 0.50717 0.24086 0.51031 0.23902 0.50835 0.21492 0.51356 0.26292 0.50979 0.25133 0.51413 0.26197 0.51382 0.26267 0.51187 0.24317 0.51087 0.25432 0.51608 0.23946 0.51622 0.23996 3.1211 1.5523 3.5034 4.9421 -129.3337 -131.9303 -140.2924 -3.2480 -0.1550 1.1005 4.5184 1.9218 -6.4403 -3.2480 -0.1550 1.1005 130.7383 116.7453 63.1882 14.7470 87.8863 58.4936 44.6967 21.8488 13.7766 0.5022 -5888.3732 -2808.2224 -1284.5076 452.7266 -96.9104 339.5136 -200.7529 -277.2709 -201.2935 -1459.9953 -1181.5827 -674.9129 -17.7934 -119.7308 140.7799 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 0 391.9553999999998 AuxInfo=1/0/N:18,19,15,10,17,20,13,9,8,11,12,14,7,16,1,2,6,4,5,3/E:(1,2)/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:36BrBrOOOO1CC3CC3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s2s8;s4s10;;s5s12;s9;s3s6s13;s11s14;s13;s13;s4s5;s7;s9;s10;s13;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851452 0.000000 3.287956 4.658608 0.000000 7.727176 6.131062 5.153626 0.000000 8.446484 5.409482 6.350465 2.404075 0.000000 4.424196 4.670049 2.338866 6.235794 7.004427 0.000000 2.930113 3.253122 1.483597 5.069724 5.739239 2.768501 0.000000 4.341410 2.952082 2.467336 3.775770 4.211575 3.498163 1.529806 0.000000 2.056338 3.706971 2.441429 5.805645 6.461466 4.111200 1.544437 2.540657 0.000000 5.271617 4.279821 2.791562 2.520046 3.642618 4.098878 2.552666 1.428256 3.425764 0.000000 5.088184 1.966851 3.772822 4.169013 3.748243 4.281572 2.577968 1.417183 3.355394 2.448493 0.000000 6.559466 4.733516 4.164695 1.415805 2.323345 5.191252 3.819376 2.419541 4.621234 1.391699 2.767095 0.000000 4.839195 6.663137 2.411882 6.476180 7.979490 2.480910 3.789519 4.622861 4.724205 4.610088 5.851476 5.808278 0.000000 7.063957 4.188946 5.045175 2.321032 1.412430 5.740923 4.343165 2.813384 5.109563 2.450788 2.391331 1.411288 6.820841 0.000000 2.932756 4.951137 2.936394 5.510244 6.535935 5.097287 2.607641 3.183403 1.529622 3.479019 4.173432 4.594088 5.059929 5.327339 0.000000 4.028840 5.150084 1.413927 5.829726 6.974800 1.248008 2.464393 3.333665 3.647333 3.660009 4.452003 4.900260 1.523344 5.714082 4.326238 0.000000 6.462198 2.891356 4.930872 3.643480 2.518148 5.387525 3.899880 2.495250 4.625636 2.880926 1.420505 2.451042 6.879013 1.394822 5.188842 5.567028 0.000000 6.276712 7.454791 3.675136 6.836320 8.317286 2.956437 4.927943 5.489630 6.075585 5.341712 6.588169 6.324639 1.544668 7.294130 6.463636 2.523157 7.446773 0.000000 4.522968 7.306590 3.226849 7.878812 9.327062 3.238525 4.467112 5.628488 5.063813 5.836818 6.820150 7.129517 1.556959 8.093129 5.448831 2.493433 7.997583 2.566085 0.000000 8.846895 6.492110 6.409417 1.488103 1.491403 7.236924 6.121170 4.674609 6.867944 3.675022 4.639112 2.310070 7.771940 2.307769 6.690988 7.015746 3.675914 8.019165 9.198272 0.000000 2.953267 2.818547 2.110531 5.845732 6.238095 2.331877 1.104657 2.168283 2.182474 3.386539 2.754934 4.532344 3.978208 4.833124 3.535275 2.511555 4.144377 4.985994 4.499981 6.771069 0.000000 2.530003 3.075090 3.394988 6.091301 6.350963 4.746122 2.163367 2.764052 1.102407 3.843129 3.100545 4.829617 5.711316 5.025087 2.197719 4.504762 4.319824 6.994812 6.053218 6.968590 2.510715 0.000000 5.178475 5.137847 2.414645 2.844369 4.500862 4.050007 2.744616 2.185850 3.524049 1.091852 3.439079 2.178020 3.952655 3.448898 3.296187 3.314461 3.972709 4.748444 5.194216 4.227647 3.686770 4.201055 0.000000 4.997209 6.981838 2.414968 5.992681 7.740678 3.295972 3.895324 4.592008 4.658984 4.306900 5.936718 5.483239 1.105342 6.647004 4.655194 2.136668 6.880276 2.189537 2.174231 7.379070 4.366984 5.708272 3.451851 0.000000 3.937646 4.887918 3.311103 4.617566 5.624091 5.448362 2.876903 2.877858 2.167936 2.890215 3.780647 3.786028 5.499122 4.516577 1.106764 4.717022 4.551464 6.772330 6.138170 5.741890 3.899661 2.563419 2.839029 5.010315 0.000000 3.124102 5.709400 2.611061 5.610173 6.979416 4.907828 2.873739 3.594338 2.180880 3.633509 4.803948 4.844020 4.362010 5.797032 1.101688 3.932690 5.820174 5.796369 4.710197 6.931980 3.825091 3.109608 3.120249 3.819755 1.793412 0.000000 3.056035 5.516315 3.942193 6.401966 7.324440 6.039081 3.547319 4.157855 2.176111 4.509690 4.977267 5.528431 5.962908 6.166074 1.102015 5.290406 5.960287 7.421466 6.153902 7.523879 4.345410 2.518129 4.356743 5.552053 1.789670 1.793275 0.000000 7.168670 2.986672 5.907685 4.498376 2.838022 6.162119 4.778531 3.485070 5.421866 3.972226 2.201120 3.447563 7.843064 2.177922 6.073328 6.479023 1.091304 8.364321 8.922040 4.225218 4.864724 4.947526 5.063995 7.909917 5.454150 6.785998 6.755070 0.000000 6.960149 8.521540 4.516997 7.565352 9.209113 4.010061 5.865858 6.469152 6.893603 6.217410 7.625140 7.184852 2.184445 8.236373 7.138468 3.480289 8.469138 1.104639 2.781107 8.789370 5.981306 7.869325 5.507471 2.556311 7.481321 6.353584 8.044270 9.410711 0.000000 6.430690 7.353470 4.107456 7.452590 8.684034 2.722007 5.166470 5.782694 6.386570 5.851953 6.726157 6.818648 2.188993 7.628508 7.000331 2.751702 7.621677 1.103715 2.846076 8.533494 4.984195 7.218687 5.422089 3.103912 7.359332 6.438344 7.945691 8.451464 1.793647 0.000000 6.778540 7.351154 3.816211 6.056135 7.558212 3.189253 4.977800 5.225192 6.243620 4.876074 6.271574 5.676866 2.205514 6.652313 6.567662 2.821160 6.950185 1.104787 3.535186 7.173010 5.128587 7.114047 4.324785 2.528315 6.695735 5.958717 7.594635 7.868094 1.790474 1.785413 0.000000 5.413503 8.385551 4.135460 8.480441 10.100934 4.238698 5.463962 6.563281 5.990826 6.614195 7.808261 7.869184 2.190539 8.924171 6.188411 3.457178 8.936620 2.815508 1.104576 9.842094 5.576648 7.018929 5.856250 2.508766 6.864178 5.329336 6.844339 9.892449 2.577315 3.221938 3.813279 0.000000 3.624736 7.024818 3.006932 7.921223 9.330853 3.566335 4.115501 5.428560 4.392970 5.740549 6.630609 7.100804 2.212337 8.046086 4.718154 2.728900 7.882118 3.530680 1.104163 9.266821 4.223717 5.388519 5.114854 2.525220 5.534780 3.992609 5.296760 8.803570 3.806250 3.847173 4.389481 1.793618 0.000000 4.731270 7.271617 3.751463 8.492460 9.740449 3.084350 4.780205 5.982103 5.466081 6.374368 7.028361 7.646153 2.200847 8.477530 6.101077 2.768120 8.242400 2.808343 1.104774 9.730771 4.551229 6.350024 5.873548 3.096380 6.818378 5.495070 6.792725 9.088078 3.105331 2.641110 3.842074 1.791560 1.792275 0.000000 9.505068 7.038312 6.848088 2.123663 2.123400 7.395831 6.677703 5.262522 7.594270 4.263057 5.228353 2.977268 7.935221 2.974059 7.506507 7.256107 4.262309 7.968273 9.427228 1.104800 7.241023 7.750973 4.745935 7.599868 6.620590 7.662531 8.403470 4.743085 8.709352 8.440427 7.031255 10.031378 9.620278 9.913063 0.000000 9.448841 7.228266 7.163477 2.120422 2.121342 8.193152 6.862046 5.438868 7.429560 4.409418 5.403099 3.092577 8.593258 3.089230 7.076131 7.886916 4.408773 8.910813 9.988628 1.101233 7.588613 7.491451 4.883103 8.105376 6.049003 7.342335 7.807226 4.876330 9.632399 9.488927 8.078385 10.597093 9.993286 10.585997 1.842410 0.000000 0.2456544 0.1490346 0.1165373 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11325 NPrTT= 56383 LenC2= 10168 LenP2D= 32454. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 4.09D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -869.281021811732 -869.300299070753 -0.019277259021 -869.546888511741 -0.246589440988 -869.497327345596 0.049561166144 -869.631555624331 -0.134228278735 -869.639474444319 -0.007918819987 -869.640406210394 -0.000931766075 -869.640586963716 -0.000180753323 -869.640591735171 -0.000004771455 -869.640592223232 -0.000000488061 -869.640592288572 -0.000000065339 -869.640592296502 -0.000000007930 -869.640592297399 -0.000000000897 -869.640592297538 -0.000000000139 -869.640592297525 0.000000000013 -869.640592298 15 8.487363581327e+02 -5.077469096201e+03 1.830207266301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675778. IVT= 185698 IEndB= 185698 NGot= 939524096 MDV= 561337139 LenX= 561337139 LenY= 561281942 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.22792106e+00 6.10724233e-01 1.37834676e+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 35 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015351040 -0.004839043 -0.003212762 -0.006496887 -0.013958845 -0.015119656 0.004210726 -0.001665892 0.016821038 -0.001662874 0.012039066 0.011142627 0.015224591 -0.006218094 -0.003738512 -0.013391668 -0.002972194 -0.068053186 -0.001558094 -0.000839329 -0.012347560 -0.009113756 0.003654415 0.000533047 0.010954074 -0.013301619 -0.006222791 -0.005174138 0.001940570 0.001520165 0.008923018 0.000449153 0.002853365 0.008595425 -0.014524933 -0.011741335 0.005804242 0.001669516 0.002130984 -0.015145601 0.011717456 0.008846809 -0.000582486 0.002645964 0.014557210 0.009654102 0.012648840 0.060536786 0.001216210 -0.006249615 -0.005699777 -0.001084444 0.009104103 -0.004641581 -0.011065385 -0.002571554 0.002586259 0.005458925 0.003356693 0.003746197 0.001846999 -0.002889645 0.011646759 -0.002705146 0.008040060 0.001442695 0.000954900 -0.000850047 -0.001229273 -0.003644619 -0.002601699 -0.010947246 0.004415157 -0.001392527 -0.001076338 -0.001067560 0.001278144 -0.001120235 -0.001997154 -0.003399540 -0.001015494 0.000592944 -0.000713514 -0.000620740 -0.002626884 0.003558288 0.003990827 -0.001717169 -0.001899365 -0.002969444 0.005754260 0.000608551 0.000101049 -0.001187610 0.005159625 0.003575019 0.000185704 -0.003156511 0.001603310 -0.000124472 0.000375474 -0.004787510 0.005809060 0.002079499 0.004297088 0.006096653 0.003718547 0.002612205 0.068053186 0.011064780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.656560866248 -869.656777453982 -0.000216587734 -869.656778510556 -0.000001056574 -869.656779095182 -0.000000584627 -869.656779832839 -0.000000737657 -869.656779933065 -0.000000100226 -869.656779938440 -0.000000005375 -869.656779939402 -0.000000000961 -869.656779939525 -0.000000000123 -869.656779939539 -0.000000000015 -869.656779940 10 8.478486968136e+02 -5.035526761408e+03 1.809769091731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675778. IVT= 185698 IEndB= 185698 NGot= 939524096 MDV= 561337139 LenX= 561337139 LenY= 561281942 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.830710 -18.829224 -18.812528 -18.766552 -10.034555 -10.030908 -9.993607 -9.990694 -9.984546 -9.980369 -9.971858 -9.949182 -9.941009 -9.935832 -9.925737 -9.902787 -9.893277 -9.890042 -1.048175 -1.012987 -0.965125 -0.939374 -0.824840 -0.773071 -0.765935 -0.737439 -0.725293 -0.699659 -0.686289 -0.658718 -0.627325 -0.622071 -0.595188 -0.579001 -0.576706 -0.533749 -0.509041 -0.489701 -0.479994 -0.476868 -0.462156 -0.457952 -0.428781 -0.424695 -0.418049 -0.413232 -0.405466 -0.400177 -0.389464 -0.386327 -0.378474 -0.367521 -0.361232 -0.347357 -0.342401 -0.340224 -0.337162 -0.333738 -0.330734 -0.330045 -0.314980 -0.311868 -0.305323 -0.302524 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217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.83071 -18.82922 -18.81253 -18.76655 -10.03456 -10.03091 -9.99361 -9.99069 -9.98455 -9.98037 -9.97186 -9.94918 -9.94101 -9.93583 -9.92574 -9.90279 -9.89328 -9.89004 -1.04818 -1.01299 -0.96512 -0.93937 -0.82484 -0.77307 -0.76594 -0.73744 -0.72529 -0.69966 -0.68629 -0.65872 -0.62732 -0.62207 -0.59519 -0.57900 -0.57671 -0.53375 -0.50904 -0.48970 -0.47999 -0.47687 -0.46216 -0.45795 -0.42878 -0.42469 -0.41805 -0.41323 -0.40547 -0.40018 -0.38946 -0.38633 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.21371 0.76733 0.96676 1.35211 1.33352 0.21954 0.55124 0.53520 0.02308 0.03801 0.03590 1.21495 0.79130 1.32089 1.19990 1.13856 0.48133 0.41237 0.35423 0.02047 0.01807 0.01651 1.13241 0.85925 0.94666 0.92468 1.21345 1.02001 1.18091 0.42745 0.21944 0.37316 1.13242 0.85924 0.95452 0.91031 0.95783 1.24952 1.19754 0.17304 0.42775 0.39941 1.13242 0.85924 0.95513 0.90967 1.07274 1.16743 1.16387 0.31024 0.34320 0.34151 1.13254 0.85914 0.97771 0.85486 1.07521 1.24145 1.05983 0.37876 0.42695 0.21513 1.17442 0.81390 0.73689 0.65783 0.85428 0.74274 0.95978 0.06604 -0.01193 0.17877 1.17434 0.81392 0.74956 0.39375 0.89072 0.84757 0.85800 -0.14206 -0.03304 -0.15665 1.17458 0.81395 0.72936 0.76995 0.69473 0.92401 0.89697 0.14779 0.19651 0.10063 1.17429 0.81402 0.74431 0.56367 0.91125 0.85971 0.87239 0.07394 0.22245 0.21357 1.17448 0.81389 0.73254 0.79037 0.90742 0.81805 0.80330 0.17318 0.16716 0.09406 1.17436 0.81390 0.76995 0.32279 0.93895 0.82447 0.80531 -0.06628 0.12689 0.09985 1.17431 0.81412 0.72647 0.58957 0.86052 0.85180 0.91680 0.05933 0.04661 0.15111 1.17437 0.81392 0.77229 0.32671 0.75282 0.89839 0.91442 0.01088 0.11397 0.04784 1.17422 0.81434 0.72559 0.69197 0.93328 0.94720 0.83980 0.20660 0.22223 0.10309 1.17472 0.81383 0.81139 0.25732 0.75164 0.82642 0.83567 0.12473 0.05503 0.06069 1.17430 0.81409 0.74771 0.53076 0.90765 0.86103 0.87463 0.05851 0.16994 0.15017 1.17425 0.81436 0.72499 0.69673 0.92226 0.86098 0.92396 0.22192 0.14355 0.20553 1.17426 0.81432 0.72598 0.70243 0.83602 0.93268 0.93324 0.11656 0.22025 0.22591 1.17463 0.81398 0.77846 0.62278 0.76286 0.86678 0.86029 0.05665 0.13214 0.13455 0.50280 0.17345 0.51033 0.17745 0.50654 0.19966 0.51324 0.25388 0.50746 0.25441 0.50645 0.23654 0.50858 0.24422 0.50703 0.21632 0.51035 0.27388 0.50746 0.25370 0.51059 0.26922 0.51031 0.26919 0.50965 0.24334 0.50860 0.26167 0.51370 0.24479 0.51400 0.24048 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 Br Br O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.036409 0.031415 -0.297416 -0.261577 -0.255457 -0.221568 -0.172725 0.603878 -0.448485 -0.449593 -0.474451 0.189805 -0.190628 0.174384 -0.658323 0.288573 -0.288791 -0.688532 -0.681664 -0.203128 0.323743 0.312222 0.293795 0.232880 0.238124 0.257002 0.247205 0.276649 0.215769 0.238842 0.220189 0.220507 0.247006 0.229727 0.241508 0.245524 0.00000 1.14488292e+00 6.89471423e-01 1.34202413e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9100 1.7525 3.4111 4.8140 -127.4629 -133.0170 -140.9684 -4.1837 1.3061 1.9998 6.3532 0.7991 -7.1523 -4.1837 1.3061 1.9998 137.8329 136.4815 56.2218 21.4576 103.2710 47.1575 37.3965 22.4484 18.1732 2.2224 -5727.1483 -3058.7630 -1401.2159 304.4386 13.7931 184.5909 -167.0536 -216.2014 -158.2236 -1479.3430 -1169.6638 -732.4218 -1.2628 -93.8908 89.5234 0 -869.6567799 5.856E-9 5.407E-5 4.7234655,0.5941026,-5.3175681,-3.1105035,0.9710694,1.4868076 C01 [X(C14H16Br2O4)] 1.1448829 0.6894714 1.3420241 @ 0.000003285 0.000004670 0.000003640 -0.000003825 0.000024797 -0.000009797 0.000048956 -0.000094417 0.000011930 -0.000106600 -0.000193004 -0.000118313 -0.000227612 -0.000045576 0.000041341 -0.000040648 0.000004281 0.000110337 -0.000024527 0.000048231 0.000061273 -0.000004146 -0.000021099 -0.000019146 -0.000035685 -0.000039514 0.000018405 0.000009057 0.000048702 -0.000001200 0.000017090 0.000001560 0.000042246 0.000079608 0.000005715 -0.000012264 0.000039972 -0.000049856 0.000010179 0.000003420 0.000050630 0.000042532 0.000018736 0.000001407 0.000014146 -0.000026834 0.000153442 -0.000178753 0.000022121 -0.000002950 -0.000044209 0.000050529 0.000005974 0.000031846 -0.000068400 0.000025942 -0.000093460 0.000139245 0.000141395 -0.000071436 -0.000005951 0.000005988 -0.000025481 0.000014375 -0.000012294 0.000006000 0.000011452 -0.000015795 0.000006670 -0.000012322 -0.000011738 0.000030449 0.000000436 -0.000012980 -0.000007975 0.000014868 -0.000011366 -0.000010279 0.000001045 0.000007421 -0.000000809 -0.000002576 0.000011393 0.000000833 0.000000036 -0.000002330 0.000003928 -0.000028070 -0.000013990 -0.000013156 -0.000021587 0.000010181 0.000017367 0.000006487 -0.000026500 0.000015230 0.000027779 -0.000015218 0.000024226 0.000019728 -0.000009524 0.000065498 0.000046672 -0.000002467 0.000050250 0.000033887 0.000028889 -0.000002049 391.9553999999998 AuxInfo=1/0/N:18,19,15,10,17,20,13,9,8,11,12,14,7,16,1,2,6,4,5,3/E:(1,2)/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:36BrBrOOOO1CC3CC3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s2s8;s4s10;;s5s12;s9;s3s6s13;s11s14;s13;s13;s4s5;s7;s9;s10;s13;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000230155 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.9553999999998 0 1 AuxInfo=1/0/N:18,19,15,10,17,20,13,9,8,11,12,14,7,16,1,2,6,4,5,3/E:(1,2)/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:36BrBrOOOO1CC3CC3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s2s8;s4s10;;s5s12;s9;s3s6s13;s11s14;s13;s13;s4s5;s7;s9;s10;s13;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3338.inp" -scrdir="/scratch/" chk=000230155-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 000230155 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 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 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 3 3 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 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| 0.000326 0.000084 0.095401 0.028588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.182468e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1508.2521596850 234 534 234 73 73 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 36 36 36 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 0 391.9553999999998 AuxInfo=1/0/N:18,19,15,10,17,20,13,9,8,11,12,14,7,16,1,2,6,4,5,3/E:(1,2)/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:36BrBrOOOO1CC3CC3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s2s8;s4s10;;s5s12;s9;s3s6s13;s11s14;s13;s13;s4s5;s7;s9;s10;s13;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851452 0.000000 3.287956 4.658609 0.000000 7.727176 6.131062 5.153625 0.000000 8.446484 5.409483 6.350465 2.404075 0.000000 4.424197 4.670049 2.338867 6.235794 7.004427 0.000000 2.930113 3.253122 1.483598 5.069724 5.739239 2.768502 0.000000 4.341410 2.952082 2.467337 3.775769 4.211575 3.498164 1.529807 0.000000 2.056338 3.706971 2.441429 5.805645 6.461467 4.111200 1.544437 2.540657 0.000000 5.271617 4.279821 2.791562 2.520045 3.642618 4.098878 2.552666 1.428257 3.425764 0.000000 5.088183 1.966851 3.772822 4.169013 3.748244 4.281572 2.577968 1.417182 3.355394 2.448493 0.000000 6.559467 4.733516 4.164695 1.415805 2.323344 5.191253 3.819376 2.419542 4.621235 1.391699 2.767096 0.000000 4.839196 6.663138 2.411882 6.476180 7.979491 2.480910 3.789520 4.622862 4.724205 4.610088 5.851476 5.808279 0.000000 7.063957 4.188946 5.045175 2.321032 1.412430 5.740924 4.343166 2.813384 5.109564 2.450788 2.391332 1.411287 6.820842 0.000000 2.932756 4.951138 2.936395 5.510244 6.535936 5.097288 2.607641 3.183404 1.529623 3.479020 4.173432 4.594089 5.059929 5.327339 0.000000 4.028840 5.150084 1.413926 5.829726 6.974800 1.248008 2.464393 3.333665 3.647333 3.660009 4.452003 4.900260 1.523345 5.714083 4.326238 0.000000 6.462197 2.891356 4.930872 3.643480 2.518148 5.387525 3.899879 2.495249 4.625635 2.880926 1.420505 2.451042 6.879013 1.394822 5.188841 5.567028 0.000000 6.276713 7.454791 3.675136 6.836319 8.317286 2.956437 4.927944 5.489630 6.075586 5.341712 6.588169 6.324639 1.544668 7.294131 6.463636 2.523157 7.446773 0.000000 4.522967 7.306589 3.226849 7.878811 9.327062 3.238525 4.467111 5.628488 5.063812 5.836818 6.820150 7.129517 1.556958 8.093129 5.448831 2.493432 7.997582 2.566085 0.000000 8.846894 6.492110 6.409416 1.488103 1.491403 7.236924 6.121170 4.674608 6.867944 3.675022 4.639112 2.310069 7.771940 2.307768 6.690988 7.015746 3.675914 8.019165 9.198272 0.000000 2.953267 2.818547 2.110531 5.845732 6.238096 2.331878 1.104657 2.168284 2.182473 3.386539 2.754933 4.532345 3.978208 4.833124 3.535275 2.511555 4.144377 4.985994 4.499981 6.771069 0.000000 2.530003 3.075091 3.394989 6.091301 6.350964 4.746122 2.163366 2.764052 1.102407 3.843129 3.100545 4.829618 5.711316 5.025087 2.197720 4.504762 4.319824 6.994812 6.053217 6.968589 2.510715 0.000000 5.178474 5.137847 2.414644 2.844369 4.500862 4.050007 2.744616 2.185850 3.524049 1.091852 3.439079 2.178021 3.952655 3.448899 3.296187 3.314460 3.972708 4.748443 5.194216 4.227647 3.686770 4.201055 0.000000 4.997210 6.981839 2.414968 5.992680 7.740678 3.295972 3.895324 4.592009 4.658985 4.306900 5.936718 5.483240 1.105343 6.647005 4.655194 2.136668 6.880276 2.189537 2.174231 7.379069 4.366985 5.708272 3.451851 0.000000 3.937646 4.887918 3.311103 4.617566 5.624091 5.448363 2.876903 2.877857 2.167936 2.890214 3.780647 3.786028 5.499122 4.516576 1.106765 4.717022 4.551463 6.772330 6.138170 5.741889 3.899660 2.563419 2.839029 5.010315 0.000000 3.124102 5.709400 2.611061 5.610173 6.979416 4.907828 2.873739 3.594338 2.180880 3.633508 4.803947 4.844021 4.362011 5.797032 1.101688 3.932689 5.820173 5.796369 4.710196 6.931980 3.825091 3.109608 3.120249 3.819755 1.793412 0.000000 3.056035 5.516315 3.942193 6.401966 7.324440 6.039081 3.547318 4.157855 2.176111 4.509690 4.977266 5.528432 5.962908 6.166073 1.102015 5.290406 5.960286 7.421466 6.153901 7.523879 4.345410 2.518129 4.356742 5.552053 1.789670 1.793275 0.000000 7.168670 2.986671 5.907685 4.498375 2.838022 6.162118 4.778530 3.485069 5.421866 3.972226 2.201120 3.447562 7.843064 2.177921 6.073328 6.479022 1.091304 8.364320 8.922039 4.225217 4.864724 4.947526 5.063994 7.909917 5.454150 6.785997 6.755070 0.000000 6.960149 8.521541 4.516997 7.565351 9.209113 4.010061 5.865858 6.469152 6.893604 6.217411 7.625140 7.184853 2.184445 8.236373 7.138469 3.480289 8.469138 1.104638 2.781107 8.789370 5.981307 7.869325 5.507471 2.556311 7.481321 6.353584 8.044270 9.410710 0.000000 6.430691 7.353471 4.107456 7.452590 8.684034 2.722007 5.166471 5.782695 6.386570 5.851954 6.726158 6.818649 2.188992 7.628509 7.000332 2.751702 7.621677 1.103716 2.846077 8.533494 4.984196 7.218687 5.422089 3.103912 7.359332 6.438344 7.945691 8.451464 1.793647 0.000000 6.778541 7.351155 3.816212 6.056134 7.558212 3.189254 4.977801 5.225193 6.243621 4.876075 6.271575 5.676867 2.205515 6.652314 6.567663 2.821160 6.950185 1.104787 3.535187 7.173010 5.128588 7.114047 4.324785 2.528315 6.695735 5.958718 7.594635 7.868094 1.790474 1.785413 0.000000 5.413503 8.385551 4.135460 8.480440 10.100934 4.238698 5.463962 6.563282 5.990826 6.614196 7.808261 7.869184 2.190538 8.924172 6.188411 3.457178 8.936620 2.815508 1.104576 9.842094 5.576648 7.018929 5.856249 2.508766 6.864178 5.329336 6.844339 9.892448 2.577315 3.221938 3.813279 0.000000 3.624737 7.024818 3.006932 7.921223 9.330853 3.566335 4.115501 5.428560 4.392971 5.740550 6.630609 7.100805 2.212337 8.046087 4.718154 2.728900 7.882117 3.530681 1.104163 9.266821 4.223717 5.388519 5.114854 2.525221 5.534780 3.992609 5.296760 8.803570 3.806251 3.847174 4.389481 1.793618 0.000000 4.731271 7.271617 3.751463 8.492459 9.740449 3.084350 4.780205 5.982104 5.466081 6.374368 7.028361 7.646153 2.200846 8.477530 6.101078 2.768120 8.242399 2.808343 1.104774 9.730770 4.551229 6.350024 5.873547 3.096380 6.818378 5.495070 6.792725 9.088077 3.105330 2.641109 3.842074 1.791560 1.792275 0.000000 9.505068 7.038312 6.848088 2.123663 2.123400 7.395831 6.677702 5.262522 7.594270 4.263056 5.228354 2.977267 7.935221 2.974060 7.506508 7.256106 4.262310 7.968272 9.427228 1.104801 7.241023 7.750973 4.745935 7.599868 6.620589 7.662531 8.403470 4.743085 8.709351 8.440426 7.031254 10.031378 9.620278 9.913063 0.000000 9.448841 7.228266 7.163476 2.120423 2.121341 8.193152 6.862046 5.438867 7.429560 4.409418 5.403099 3.092576 8.593259 3.089229 7.076132 7.886916 4.408773 8.910813 9.988628 1.101233 7.588613 7.491451 4.883104 8.105375 6.049002 7.342335 7.807227 4.876330 9.632399 9.488927 8.078385 10.597093 9.993287 10.585996 1.842410 0.000000 C14H16Br2O4 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 0 391.9553999999998 AuxInfo=1/0/N:18,19,15,10,17,20,13,9,8,11,12,14,7,16,1,2,6,4,5,3/E:(1,2)/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:36BrBrOOOO1CC3CC3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s2s8;s4s10;;s5s12;s9;s3s6s13;s11s14;s13;s13;s4s5;s7;s9;s10;s13;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2456544 0.1490346 0.1165373 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= 11325 NPrTT= 56383 LenC2= 10168 LenP2D= 32454. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 4.09D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -869.313928176742 -869.287182714610 0.026745462132 -869.520136560538 -0.232953845928 -869.488195338381 0.031941222157 -869.637025944899 -0.148830606518 -869.654868881082 -0.017842936184 -869.656246486736 -0.001377605653 -869.656639343740 -0.000392857004 -869.656648134075 -0.000008790336 -869.656649460575 -0.000001326500 -869.656649595728 -0.000000135152 -869.656649619248 -0.000000023520 -869.656649620829 -0.000000001581 -869.656649621055 -0.000000000226 -869.656649621089 -0.000000000034 -869.656649621083 0.000000000005 -869.656649621 16 8.478490711761e+02 -5.035527632073e+03 1.809769751590e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676162. IVT= 186082 IEndB= 186082 NGot= 939524096 MDV= 561336755 LenX= 561336755 LenY= 561281558 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523498 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500946. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.26D+02 1.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.34D+02 2.83D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 9.36D-01 1.05D-01. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.67D-04 3.12D-03. 79 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.07D-07 2.41D-05. 10 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 9.07D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.36D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 523 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.577 24.262 197.328 8.864 23.235 147.134 427.624 48.245 342.801 15.686 82.389 267.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3251.800S Thu Jan 4 18:52:13 2018 -18.83070 -18.82922 -18.81253 -18.76654 -10.03455 -10.03090 -9.99360 -9.99070 -9.98454 -9.98037 -9.97183 -9.94919 -9.94101 -9.93584 -9.92574 -9.90278 -9.89328 -9.89004 -1.04817 -1.01298 -0.96512 -0.93937 -0.82484 -0.77306 -0.76593 -0.73743 -0.72528 -0.69966 -0.68627 -0.65871 -0.62732 -0.62207 -0.59519 -0.57900 -0.57670 -0.53374 -0.50904 -0.48970 -0.47999 -0.47686 -0.46216 -0.45795 -0.42877 -0.42469 -0.41804 -0.41323 -0.40546 -0.40018 -0.38946 -0.38633 -0.37847 -0.36751 -0.36123 -0.34736 -0.34240 -0.34022 -0.33716 -0.33374 -0.33073 -0.33004 -0.31498 -0.31185 -0.30532 -0.30252 -0.29853 -0.26954 -0.26769 -0.26330 -0.24178 -0.23844 -0.23724 -0.23288 -0.20230 -0.07272 -0.06194 -0.05851 -0.05087 -0.04083 0.01069 0.02613 0.03184 0.03327 0.04129 0.04609 0.05471 0.05841 0.06851 0.07082 0.08159 0.08905 0.09655 0.10731 0.11570 0.11980 0.12227 0.13414 0.14232 0.14324 0.14549 0.15431 0.15710 0.16292 0.16416 0.17073 0.17314 0.17484 0.18075 0.18537 0.19287 0.19425 0.20320 0.20562 0.21734 0.22133 0.22853 0.23108 0.23408 0.23721 0.25838 0.26588 0.26938 0.27086 0.27976 0.28915 0.29501 0.29976 0.30749 0.31570 0.32053 0.33271 0.33749 0.34009 0.34449 0.36147 0.36568 0.36730 0.37313 0.37905 0.38317 0.39300 0.40002 0.40595 0.41381 0.41743 0.41946 0.43459 0.43905 0.44387 0.44600 0.45818 0.47093 0.48226 0.48383 0.49065 0.49621 0.50116 0.52013 0.53164 0.54783 0.55232 0.55796 0.57635 0.59567 0.61665 0.62903 0.63635 0.66671 0.70657 0.73070 0.73790 0.75561 0.78064 0.78206 0.79307 0.80167 0.81072 0.82404 0.84189 0.85871 0.89629 0.90383 0.91327 0.93685 0.94970 0.96543 0.98401 0.99547 1.00444 1.02380 1.04799 1.05553 1.06282 1.06447 1.08044 1.08484 1.10372 1.11227 1.12378 1.13427 1.14141 1.15717 1.16994 1.17354 1.19504 1.25332 1.25516 1.29252 1.32700 1.40199 1.41017 1.70065 1.72464 1.74681 1.76966 6.91273 8.08018 22.26808 22.39869 22.43704 22.47511 22.52942 22.54955 22.56801 22.61406 22.61873 22.62513 22.65247 22.65858 22.69501 22.77173 41.50916 41.51964 41.52905 41.55511 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 Br Br O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.036481 0.031431 -0.297522 -0.261661 -0.255535 -0.221657 -0.172586 0.603866 -0.448387 -0.449489 -0.474468 0.189747 -0.190790 0.174291 -0.658421 0.288907 -0.288716 -0.688526 -0.681661 -0.202975 0.323720 0.312166 0.293799 0.232931 0.238132 0.256997 0.247211 0.276643 0.215775 0.238845 0.220197 0.220520 0.246992 0.229728 0.241471 0.245508 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 Br Br O O O O C C C C C C C C C C C C C C -0.036481 0.031431 -0.297522 -0.261661 -0.255535 -0.221657 0.151135 0.603866 -0.136221 -0.155690 -0.474468 0.189747 0.042141 0.174291 0.083918 0.288907 -0.012074 -0.013708 0.015579 0.284003 0.00000 1.15615847e+00 1.12798631e+00 9.88800327e-01 2.55576826e+02 2.42621997e+01 1.97328223e+02 8.86406826e+00 2.32353126e+01 1.47133777e+02 -6.1373 -5.0895 0.0002 0.0007 0.0009 2.5996 12.1232 26.0942 29.5313 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8580 26.0752 29.4620 38.2481 39.4679 47.8841 58.1799 87.2425 99.4279 131.3054 150.4103 167.7960 188.3622 199.2540 214.1329 227.7867 241.9192 246.9716 267.2627 276.8255 287.6809 304.9007 305.9144 338.0656 365.9944 429.2302 444.6911 510.3335 517.7493 582.6946 593.8965 644.6998 646.4674 666.7488 680.0234 706.5782 717.2855 765.4206 796.9337 820.6343 836.5493 854.9912 870.2878 890.9861 900.7444 928.0093 940.7346 950.2801 964.7355 976.9990 1003.4606 1063.9238 1066.7672 1069.4348 1076.7235 1098.7564 1112.5755 1122.9999 1136.2848 1146.4613 1176.4094 1198.4616 1216.5409 1251.5121 1270.2069 1293.6176 1315.6500 1327.9116 1342.9609 1361.0976 1379.0121 1383.8799 1390.6496 1397.2290 1407.1105 1460.7565 1463.9035 1465.2765 1472.0761 1475.0399 1477.1751 1485.3471 1490.3937 1603.0465 1621.0366 1656.1507 2986.3884 2989.5213 2991.0396 3015.2059 3025.7646 3042.5601 3075.3198 3085.2674 3087.6949 3088.5713 3092.5736 3098.8401 3109.1096 3121.5681 3187.2609 3194.3837 3.5927 9.2085 4.9355 5.2655 5.7373 2.7088 5.6715 4.4932 8.2254 7.8402 6.6590 9.0575 2.5163 1.2438 2.9058 2.3159 1.3150 1.9150 3.7881 5.2213 3.1264 4.7312 3.9682 6.3342 4.3403 3.2443 3.8241 4.9340 5.2361 5.8780 4.6772 7.4335 3.6738 6.2794 9.6595 6.0526 4.4317 6.0073 5.3424 4.5433 7.7666 1.4493 3.7824 1.9693 1.7610 1.1847 2.9927 3.8885 1.4498 4.6484 1.4874 2.9618 1.4960 2.1873 3.5483 1.5837 2.4494 1.0490 2.4967 2.0730 1.8477 1.2501 1.3368 6.0397 1.4209 1.3300 1.4625 1.4491 1.7150 1.3524 1.2158 2.4273 1.2180 1.2179 5.7915 2.8752 1.0463 1.0634 1.0482 1.0511 1.0476 1.2186 1.0590 8.8827 9.2989 9.8062 1.0342 1.0354 1.0389 1.0571 1.0848 1.0841 1.0871 1.1004 1.0938 1.1009 1.1008 1.0998 1.1151 1.1010 1.0924 1.0938 0.0003 0.0037 0.0025 0.0045 0.0053 0.0037 0.0113 0.0201 0.0479 0.0796 0.0888 0.1503 0.0526 0.0291 0.0785 0.0708 0.0453 0.0688 0.1594 0.2357 0.1524 0.2591 0.2188 0.4265 0.3425 0.3522 0.4456 0.7571 0.8270 1.1759 0.9720 1.8204 0.9046 1.6447 2.6318 1.7804 1.3434 2.0736 1.9991 1.8027 3.2023 0.6242 1.6879 0.9211 0.8418 0.6011 1.5605 2.0689 0.7950 2.6142 0.8824 1.9752 1.0031 1.4739 2.4237 1.1265 1.7863 0.7794 1.8993 1.6053 1.5066 1.0579 1.1657 5.5736 1.3507 1.3114 1.4915 1.5056 1.8224 1.4762 1.3623 2.7388 1.3878 1.4008 6.7561 3.6147 1.3211 1.3452 1.3383 1.3474 1.3468 1.5840 1.3859 13.4490 14.3969 15.8471 5.4344 5.4523 5.4760 5.6622 5.8513 5.9128 6.0577 6.1717 6.1441 6.1877 6.2032 6.2224 6.3510 6.3209 6.5383 6.5762 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