Gaussian 09 GINC-KIMIK2025 CBGUSER 000279224 EM64L-G09RevD.01 23-Mar-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 338.89886099999984 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,5,6,10,7,8,1,2,4,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.1,15.4/rA:28BrBrP4O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24901.inp" -scrdir="/scratch/" chk=000279224.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 000279224 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 79 79 31 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 30.9737634 15.9949146 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 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 7 8 4 5 6 9 7 16 17 8 18 19 8 20 21 10 22 23 11 12 13 24 14 25 15 26 15 27 28 2.0099 2.002 1.4909 1.8964 1.8913 1.8799 1.507 1.1135 1.1025 1.5098 1.109 1.1103 1.5396 1.1179 1.1175 1.4899 1.1083 1.1114 1.4058 1.4055 1.3964 1.092 1.3972 1.0883 1.3989 1.0898 1.3979 1.0891 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 7 7 16 3 3 3 8 8 18 1 1 1 5 5 8 2 2 2 6 6 7 3 3 3 10 10 22 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 9 6 9 9 7 16 17 16 17 17 8 18 19 18 19 19 5 8 20 8 20 20 6 7 21 7 21 21 10 22 23 22 23 23 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 116.3312 117.5319 114.499 95.3056 104.4715 106.3344 105.422 108.6305 112.253 110.991 114.6902 104.8289 106.1953 111.0498 109.4305 111.7605 114.0625 104.4191 111.3432 107.8734 101.8537 112.1126 111.208 111.957 111.1783 107.1596 102.3994 112.8433 110.9363 111.7777 107.3078 111.1678 109.1297 112.4628 111.2696 105.5087 120.7204 119.8275 119.452 120.0377 120.3067 119.6526 120.133 120.139 119.723 120.3773 119.6697 119.953 120.2752 119.781 119.9435 119.724 120.1036 120.1723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 5 5 5 20 20 20 3 3 22 22 23 23 9 9 12 12 9 9 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 10 22 23 10 22 23 10 22 23 1 8 20 1 8 20 1 8 20 2 7 21 2 7 21 2 7 21 2 6 21 2 6 21 2 6 21 11 12 11 12 11 12 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 138.1391 19.1167 -96.336 13.8108 -105.2116 139.3357 -94.5909 146.3868 30.934 -120.578 117.7248 2.9728 2.8416 -118.8556 126.3924 109.6245 -12.0726 -126.8247 -77.3656 159.2793 43.3154 154.2432 30.8881 -85.0758 54.1556 -69.1995 174.8366 93.7855 -27.1747 -153.3729 -148.7761 90.2637 -35.9345 -30.2145 -151.1747 82.6271 101.25 -19.1837 -145.4973 -137.508 102.0583 -24.2554 -19.3517 -139.7854 93.9009 146.1926 -91.0996 34.7626 -90.8648 31.8429 157.7051 34.9255 157.6332 -76.5046 74.381 -105.6889 -163.0635 16.8666 -44.9362 134.9939 -179.757 -0.3855 0.3126 179.6841 179.8818 -0.9297 -0.1872 179.0013 -0.1985 179.7743 -179.5741 0.3987 -0.0538 179.7619 -179.2456 0.57 -0.0437 -179.9263 179.9836 0.101 0.17 -179.9475 -179.6454 0.2372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33734 LenC2= 6655 LenP2D= 21914. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 1.02D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00299 0.00597 0.00676 0.01566 0.01982 0.02034 0.02077 0.02106 0.02108 0.02113 0.02117 0.02122 0.02151 0.02360 0.03818 0.04174 0.04496 0.04784 0.04984 0.05090 0.05436 0.05639 0.05910 0.06380 0.06872 0.07329 0.07360 0.07533 0.08856 0.09407 0.09523 0.09979 0.11951 0.12389 0.12888 0.13812 0.14602 0.15382 0.15985 0.15996 0.16000 0.16003 0.16009 0.19020 0.19837 0.19989 0.20716 0.21392 0.21988 0.22009 0.22227 0.23637 0.25175 0.27237 0.30303 0.31660 0.31793 0.31930 0.32279 0.32460 0.32592 0.32708 0.33035 0.33513 0.34419 0.34650 0.34853 0.34951 0.35048 0.35339 0.41479 0.41625 0.44984 0.45720 0.45944 0.47539 0.54058 RFO step: Lambda=-5.89898969D-08. 1 2 0.00126197 0.00000065 0.00000037 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.91568 3.89038 3.05236 3.61348 3.60728 3.60456 2.89985 2.08767 2.07833 2.90031 2.08767 2.07750 2.91518 2.07689 2.07648 2.86421 2.08467 2.08943 2.68622 2.68111 2.66789 2.07128 2.67217 2.07420 2.67444 2.07060 2.67139 2.07084 2.07052 2.02634 2.05323 1.96581 1.63952 1.88004 1.86668 1.85840 1.85580 1.95052 1.92155 1.97093 1.90298 1.85196 1.90032 1.90930 1.92415 1.97705 1.89947 1.92092 1.85056 1.78552 1.92744 1.99404 1.97433 1.92120 1.84005 1.79806 1.93060 1.99206 1.97069 1.94947 1.87922 1.82208 1.95507 1.95101 1.90085 2.10078 2.10469 2.07766 2.09933 2.08189 2.10180 2.10450 2.08765 2.09092 2.10099 2.08828 2.09391 2.09574 2.09118 2.09626 2.08811 2.09818 2.09690 2.31561 0.26676 -1.80789 0.16057 -1.88828 2.32025 -1.74528 2.48905 0.41440 -1.92835 2.28401 0.21021 0.20560 -1.86522 2.34416 2.12320 0.05238 -2.02142 -1.25542 2.87436 0.85580 2.77077 0.61737 -1.40119 1.02635 -1.12705 3.13757 1.54330 -0.49398 -2.74302 -2.73516 1.51074 -0.73829 -0.60365 -2.64093 1.39322 1.49741 -0.52909 -2.77420 -2.73075 1.52594 -0.71918 -0.59758 -2.62408 1.41399 2.81579 -1.39105 0.86556 -1.38692 0.68942 2.94603 0.87273 2.94907 -1.07750 1.10510 -2.02548 -3.06827 0.08433 -0.92932 2.22328 -3.13836 -0.01632 -0.00761 3.11443 3.14071 -0.01739 0.00998 3.13507 0.00054 3.14051 -3.12127 0.01870 -0.00528 3.13204 -3.13034 0.00699 0.00426 -3.13682 -3.13571 0.00640 -0.00191 3.13917 -3.13922 0.00186 -0.00003 -0.00001 0.00013 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00006 0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00008 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00009 0.00008 0.00001 -0.00009 -0.00015 0.00000 0.00003 -0.00005 -0.00004 0.00000 0.00005 -0.00001 0.00000 -0.00003 0.00007 -0.00006 0.00002 0.00007 0.00000 0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00005 0.00007 -0.00009 0.00007 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00031 0.00016 0.00012 0.00037 0.00022 0.00018 0.00013 -0.00003 -0.00007 0.00111 0.00102 0.00114 0.00109 0.00100 0.00113 0.00118 0.00109 0.00121 0.00030 0.00020 0.00034 0.00023 0.00013 0.00027 0.00031 0.00021 0.00035 -0.00016 -0.00031 -0.00012 -0.00017 -0.00032 -0.00013 0.00011 -0.00005 0.00014 -0.00021 -0.00012 -0.00020 0.00001 0.00010 0.00002 -0.00009 0.00000 -0.00008 -0.00152 -0.00167 -0.00153 -0.00169 -0.00159 -0.00175 -0.00008 -0.00028 0.00007 -0.00013 0.00024 0.00017 0.00009 0.00002 -0.00014 -0.00019 0.00006 0.00001 -0.00019 -0.00005 -0.00011 0.00003 0.00004 0.00002 0.00009 0.00007 0.00012 0.00014 -0.00002 0.00001 3.91538 3.89032 3.05263 3.61345 3.60747 3.60457 2.89980 2.08767 2.07831 2.90026 2.08765 2.07748 2.91522 2.07691 2.07650 2.86416 2.08468 2.08947 2.68620 2.68112 2.66786 2.07129 2.67214 2.07418 2.67442 2.07059 2.67138 2.07083 2.07051 2.02640 2.05321 1.96598 1.63952 1.87981 1.86665 1.85841 1.85578 1.95045 1.92143 1.97104 1.90305 1.85184 1.90028 1.90917 1.92435 1.97701 1.89959 1.92111 1.85053 1.78548 1.92747 1.99400 1.97423 1.92122 1.84017 1.79806 1.93059 1.99210 1.97053 1.94949 1.87913 1.82213 1.95517 1.95100 1.90075 2.10075 2.10473 2.07765 2.09934 2.08190 2.10178 2.10449 2.08764 2.09094 2.10099 2.08829 2.09391 2.09575 2.09119 2.09624 2.08811 2.09818 2.09690 2.31527 0.26656 -1.80813 0.16023 -1.88847 2.32002 -1.74555 2.48893 0.41424 -1.92804 2.28418 0.21033 0.20597 -1.86500 2.34434 2.12333 0.05236 -2.02149 -1.25431 2.87538 0.85694 2.77186 0.61837 -1.40007 1.02753 -1.12596 3.13878 1.54360 -0.49378 -2.74268 -2.73493 1.51088 -0.73802 -0.60334 -2.64072 1.39357 1.49725 -0.52940 -2.77432 -2.73092 1.52562 -0.71931 -0.59748 -2.62413 1.41413 2.81558 -1.39117 0.86536 -1.38691 0.68952 2.94606 0.87264 2.94907 -1.07758 1.10359 -2.02715 -3.06981 0.08264 -0.93091 2.22154 -3.13844 -0.01660 -0.00753 3.11431 3.14095 -0.01722 0.01007 3.13509 0.00040 3.14033 -3.12121 0.01871 -0.00546 3.13199 -3.13045 0.00701 0.00431 -3.13680 -3.13561 0.00647 -0.00179 3.13932 -3.13923 0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000013 0.005363 0.001262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.087473e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 7 8 4 5 6 9 7 16 17 8 18 19 8 20 21 10 22 23 11 12 13 24 14 25 15 26 15 27 28 2.0721 2.0587 1.6152 1.9122 1.9089 1.9074 1.5345 1.1047 1.0998 1.5348 1.1047 1.0994 1.5426 1.099 1.0988 1.5157 1.1032 1.1057 1.4215 1.4188 1.4118 1.0961 1.4141 1.0976 1.4153 1.0957 1.4136 1.0958 1.0957 -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 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 4 4 4 5 5 6 3 3 3 7 7 16 3 3 3 8 8 18 1 1 1 5 5 8 2 2 2 6 6 7 3 3 3 10 10 22 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 9 6 9 9 7 16 17 16 17 17 8 18 19 18 19 19 5 8 20 8 20 20 6 7 21 7 21 21 10 22 23 22 23 23 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 116.1008 117.6416 112.6324 93.9374 107.7184 106.9529 106.4784 106.3293 111.7564 110.0969 112.9262 109.0329 106.1094 108.8803 109.3949 110.2459 113.2766 108.8316 110.0607 106.0291 102.303 110.434 114.2499 113.1208 110.0767 105.4273 103.0214 110.6154 114.1364 112.9122 111.6962 107.6713 104.3974 112.0171 111.7844 108.9105 120.3659 120.5899 119.0413 120.2826 119.2838 120.4241 120.5787 119.6136 119.8009 120.378 119.6498 119.9721 120.0771 119.8158 120.1066 119.6397 120.2168 120.1435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 5 5 5 20 20 20 3 3 22 22 23 23 9 9 12 12 9 9 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 10 22 23 10 22 23 10 22 23 1 8 20 1 8 20 1 8 20 2 7 21 2 7 21 2 7 21 2 6 21 2 6 21 2 6 21 11 12 11 12 11 12 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 132.6745 15.2841 -103.5847 9.1999 -108.1905 132.9408 -99.9973 142.6123 23.7436 -110.4863 130.8644 12.044 11.78 -106.8693 134.3103 121.6507 3.0014 -115.819 -71.9302 164.6888 49.0337 158.7536 35.3726 -80.2825 58.8058 -64.5753 179.7696 88.4246 -28.3032 -157.1634 -156.713 86.5592 -42.3011 -34.5864 -151.3142 79.8255 85.7954 -30.3144 -158.95 -156.4605 87.4297 -41.2059 -34.2389 -150.3487 81.0157 161.333 -79.7015 49.593 -79.4647 39.5008 168.7953 50.0037 168.9691 -61.7363 63.3177 -116.0514 -175.7992 4.8317 -53.2461 127.3847 -179.8146 -0.935 -0.4358 178.4438 179.9493 -0.9963 0.5719 179.6263 0.0311 179.9382 -178.8357 1.0715 -0.3024 179.453 -179.3551 0.4003 0.2442 -179.7264 -179.6627 0.3667 -0.1092 179.8614 -179.8638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.89886099999984 AuxInfo=1/0/N:15,13,14,11,12,9,5,6,10,7,8,1,2,4,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.1,15.4/rA:28BrBrP4O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.576668 0.000000 3.849889 3.965780 0.000000 5.297049 4.525218 1.490933 0.000000 2.918139 3.600744 1.896425 2.885756 0.000000 3.635805 2.910590 1.891299 2.899441 2.799419 0.000000 2.009927 2.863035 2.717968 3.942079 1.506972 2.540578 0.000000 2.882618 2.002002 2.729363 3.848362 2.527428 1.509812 1.539561 0.000000 3.827449 5.566678 1.879933 2.842813 2.985369 3.018459 3.674669 3.896893 0.000000 4.734879 6.099967 2.724069 3.416410 4.233662 3.231943 4.672564 4.443391 1.489909 0.000000 6.059515 6.768380 3.342462 3.428909 5.101852 3.981870 5.728593 5.375235 2.517144 1.405788 0.000000 4.637995 6.370448 3.666708 4.594854 4.945032 3.515887 4.980780 4.579143 2.505685 1.405515 2.427910 0.000000 7.062510 7.586041 4.561619 4.600179 6.359292 4.800826 6.821908 6.250701 3.796326 2.427253 1.396424 2.795929 0.000000 5.894928 7.237437 4.805559 5.523032 6.236632 4.426418 6.211915 5.586327 3.790203 2.428850 2.798188 1.397200 2.418729 0.000000 6.997495 7.802846 5.177873 5.528832 6.850725 4.995618 7.034668 6.346649 4.297427 2.807554 2.425410 2.423982 1.398900 1.397906 0.000000 3.856132 3.480010 2.487064 2.953436 1.113492 3.404844 2.170950 3.050561 3.877466 5.091295 5.772247 5.912536 7.035873 7.153004 7.647640 0.000000 2.924348 4.650242 2.528960 3.461212 1.102538 3.700987 2.207850 3.468266 2.986208 4.417563 5.341281 5.161331 6.665974 6.524777 7.177800 1.756091 0.000000 3.660995 3.791229 2.512717 3.600803 3.549597 1.109038 3.166715 2.179683 2.935498 2.753091 3.637806 2.642154 4.264912 3.461550 4.195261 4.333121 4.271211 0.000000 4.708135 2.855673 2.491385 2.963256 3.597567 1.110328 3.434014 2.208935 3.794216 3.758603 4.167365 4.086902 4.802933 4.736631 5.063008 3.952029 4.577058 1.753869 0.000000 2.492491 2.824053 3.697298 4.754214 2.177024 3.485584 1.117873 2.215155 4.739949 5.787021 6.822875 6.078080 7.923404 7.296598 8.136055 2.397836 2.729031 4.169323 4.235299 0.000000 2.843381 2.493543 3.667429 4.862267 3.473474 2.175842 2.212651 1.117550 4.510243 4.871761 5.900628 4.679083 6.623177 5.569781 6.482483 4.078730 4.281194 2.360885 2.799947 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21441 0.76707 1.33984 0.95802 1.36020 0.52313 0.19786 0.54645 0.02912 0.01688 0.03129 1.21500 0.76719 1.19480 1.12812 1.32999 0.39576 0.33124 0.51976 0.02490 0.02129 0.02958 0.74222 1.22732 0.95399 1.02698 0.98920 0.40775 1.83135 1.83356 1.83136 0.16504 0.16461 0.16506 0.58976 0.59800 0.58785 0.35735 0.10246 0.31733 1.13251 0.85920 0.95047 1.01388 1.18729 1.04443 1.16654 0.47889 0.35544 0.46185 1.17418 0.81419 0.70257 0.77616 0.90030 0.92691 0.88658 0.16501 0.25243 0.12678 1.17417 0.81416 0.70081 0.78675 0.87162 0.94875 0.89658 0.08277 0.28155 0.14035 1.17455 0.81398 0.72691 0.74085 0.94338 0.70770 0.88285 0.33738 0.09121 0.04604 1.17453 0.81400 0.72505 0.74445 0.82604 0.80222 0.91065 0.06945 0.18993 0.21362 1.17417 0.81412 0.70052 0.85894 0.89214 0.91169 0.92132 0.14323 0.23526 0.24584 1.17435 0.81398 0.75316 0.36697 0.86347 0.87806 0.86306 -0.04869 -0.06875 -0.05890 1.17436 0.81403 0.75320 0.54217 0.87493 0.87173 0.88159 0.05530 0.16151 0.22638 1.17436 0.81401 0.75180 0.53985 0.89062 0.87597 0.86380 0.15683 0.21551 0.14241 1.17439 0.81411 0.75693 0.51307 0.88634 0.87471 0.85823 0.11885 0.16194 0.06505 1.17439 0.81412 0.75629 0.50754 0.87613 0.87221 0.87317 0.03870 0.12642 0.18958 1.17439 0.81415 0.75543 0.52299 0.89245 0.86131 0.86789 0.16405 0.06529 0.12625 0.49748 0.19277 0.50260 0.19565 0.50080 0.19611 0.49582 0.17455 0.50202 0.13538 0.50273 0.14345 0.50252 0.22201 0.50046 0.20874 0.51441 0.21628 0.52021 0.22643 0.51840 0.24764 0.51923 0.24806 0.51914 0.24544 0.5563 -2.9552 -0.8498 3.1249 -110.8333 -127.1206 -113.2894 3.1241 -6.5250 -3.0962 6.2478 -10.0395 3.7917 3.1241 -6.5250 -3.0962 227.4617 2.4180 26.9914 89.2290 29.2115 12.7377 75.4910 -9.3288 -12.2364 7.2919 -4606.1504 -1414.4875 -971.7446 66.3331 -279.5788 4.0621 -18.8035 -156.9387 10.7597 -1045.1267 -933.8860 -414.4337 43.3005 -34.2377 6.8297 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 0 338.89886099999984 AuxInfo=1/0/N:15,13,14,11,12,9,5,6,10,7,8,1,2,4,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.1,15.4/rA:28BrBrP4O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.741500 0.000000 3.837388 3.776428 0.000000 5.412763 4.181628 1.615240 0.000000 2.971485 3.443640 1.912169 2.997177 0.000000 3.472297 2.960246 1.908892 3.018911 2.793124 0.000000 2.072089 2.882301 2.770530 4.063836 1.534536 2.530326 0.000000 2.904925 2.058701 2.761385 3.900037 2.527352 1.534777 1.542649 0.000000 3.958374 5.545507 1.907449 2.935744 3.084610 3.066859 3.868842 4.084624 0.000000 4.925815 6.234473 2.841337 3.528105 4.402663 3.435182 4.966181 4.775632 1.515675 0.000000 6.184572 6.644594 3.366506 3.389626 5.173216 4.069654 5.892083 5.533130 2.548761 1.421485 0.000000 4.964072 6.882719 3.897990 4.815941 5.248933 3.930908 5.474898 5.190286 2.549287 1.418785 2.447779 0.000000 7.237756 7.604556 4.648854 4.605429 6.488270 4.992459 7.062407 6.514762 3.846148 2.457174 1.411784 2.822230 0.000000 6.232348 7.817686 5.050939 5.739746 6.552733 4.885068 6.722943 6.231157 3.850472 2.460433 2.828331 1.414053 2.445436 0.000000 7.264597 8.149107 5.363340 5.656351 7.090268 5.352013 7.430557 6.828984 4.359966 2.844296 2.452937 2.449806 1.415254 1.413641 0.000000 3.932489 3.199882 2.462667 2.977585 1.104747 3.398805 2.177221 3.000311 3.917253 5.194171 5.753585 6.169333 7.077040 7.422524 7.821179 0.000000 2.952447 4.507838 2.534753 3.609303 1.099805 3.650668 2.208899 3.455796 3.059241 4.533730 5.418257 5.346863 6.777563 6.724309 7.345177 1.795130 0.000000 3.242198 3.920730 2.495826 3.767239 3.411454 1.104747 3.012899 2.179331 2.929051 3.026716 3.890358 3.145815 4.669920 4.076482 4.755290 4.222433 4.049930 0.000000 4.539686 2.947985 2.499249 3.059588 3.641910 1.099365 3.457023 2.213068 3.749955 3.807107 4.092807 4.331430 4.825248 5.033896 5.257403 4.023899 4.576721 1.792521 0.000000 2.544005 2.956556 3.761060 4.892002 2.224426 3.501236 1.099045 2.217919 4.910614 6.057847 6.969898 6.550892 8.150213 7.799445 8.524087 2.477581 2.738737 4.019359 4.318399 0.000000 2.973588 2.542650 3.757716 4.937376 3.496936 2.223101 2.215190 1.098828 4.850637 5.389000 6.220882 5.544080 7.067482 6.485000 7.191558 4.007897 4.314382 2.473006 2.749259 2.616646 0.000000 3.130292 5.705104 2.476453 3.814734 3.045778 3.259585 3.555353 3.991880 1.103161 2.183545 3.473191 2.660334 4.639380 4.071237 4.882491 4.052556 2.820388 2.917605 4.149461 4.549081 4.611221 0.000000 4.662953 6.168155 2.430984 3.022933 3.383430 3.986722 4.477164 4.903855 1.105678 2.182581 2.836420 3.328739 4.184442 4.535378 4.880680 4.049380 3.123887 3.995097 4.615672 5.430107 5.760052 1.797248 0.000000 6.494597 6.451268 3.169333 2.718446 4.966983 4.228035 5.897672 5.615280 2.746495 2.178577 1.096076 3.438967 2.182140 3.924250 3.447821 5.361170 5.236813 4.326810 4.189209 6.923004 6.439493 3.818875 2.738876 0.000000 4.267160 6.908946 4.129359 5.321833 5.124294 4.017960 5.159004 5.030410 2.754937 2.181003 3.443216 1.097619 3.919815 2.178774 3.442695 6.145054 5.117571 3.102671 4.624869 6.177840 5.260155 2.402727 3.589457 4.346120 0.000000 8.210255 8.130114 5.324847 4.968440 7.210001 5.731277 7.863762 7.258994 4.720823 3.447274 2.173531 3.917933 1.095715 3.439180 2.180124 7.679891 7.544282 5.539767 5.411089 8.931837 7.851056 5.604256 4.927614 2.508953 5.015525 0.000000 6.582821 8.485078 5.940769 6.749396 7.312796 5.567179 7.316700 6.804647 4.725395 3.450317 3.924160 2.177466 3.440468 1.095842 2.180222 8.239405 7.457799 4.635767 5.743006 8.357576 6.903085 4.752886 5.448906 5.020078 2.504434 4.347560 0.000000 8.251992 9.021197 6.408399 6.622221 8.155036 6.283217 8.445518 7.756819 5.455634 3.939961 3.445558 3.443301 2.182716 2.180477 1.095673 8.870105 8.434564 5.669055 6.087360 9.532245 8.050796 5.958389 5.955722 4.353515 4.347951 2.514080 2.513538 0.000000 0.4015582 0.1979818 0.1546282 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7021 NPrTT= 33734 LenC2= 6615 LenP2D= 21578. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 1.10D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -868.993311324415 -868.447457376764 0.545853947651 -869.027150703697 -0.579693326933 -869.367793712607 -0.340643008910 -869.393940641418 -0.026146928812 -869.406580595061 -0.012639953643 -869.407190446999 -0.000609851937 -869.407386601335 -0.000196154336 -869.407411635711 -0.000025034376 -869.407417784739 -0.000006149028 -869.407418406333 -0.000000621594 -869.407418482072 -0.000000075740 -869.407418493298 -0.000000011226 -869.407418494060 -0.000000000762 -869.407418494148 -0.000000000088 -869.407418494168 -0.000000000020 -869.407418494 16 8.487717965612e+02 -4.142248983040e+03 1.367393475007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626270. IVT= 124626 IEndB= 124626 NGot= 939524096 MDV= 788167335 LenX= 788167335 LenY= 788132298 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.18874144e-01 -1.16268491e+00 -3.34332113e-01 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 35 35 15 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005279195 -0.014793861 -0.000881810 -0.009826702 0.012681609 -0.001895704 -0.030259894 -0.103157635 -0.032996679 0.028229343 0.112782310 0.047432976 -0.002012983 0.010592955 0.013160486 0.016564302 0.006152699 -0.005321268 -0.029373669 -0.000851788 -0.002482475 -0.003683952 -0.017508501 -0.021762515 0.001275568 -0.010435650 0.011564577 0.004157901 -0.008374494 0.004129973 -0.001391025 0.006358806 0.006574117 -0.001786841 -0.002733329 -0.001563600 0.007142758 0.008484905 0.001497441 0.001967191 -0.007197571 -0.009397862 0.008447720 0.001706382 -0.005734086 0.004064274 0.000008603 -0.005534230 0.002888671 -0.002101379 -0.003578987 -0.003073265 -0.001511923 0.005090355 -0.003524196 -0.003220765 0.005736625 0.011112489 -0.000254731 -0.003215489 -0.002562139 0.005024376 0.010099080 -0.001905674 0.005729182 -0.004166394 -0.003785767 0.005999828 -0.003006348 -0.001869141 0.000792389 0.002087575 -0.004045527 -0.004605335 -0.000103981 0.002641490 0.002966677 0.000780145 0.000988057 -0.002992683 -0.003545395 0.004341816 0.000458924 -0.002966526 0.112782310 0.019729750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.432225894253 -869.432240417601 -0.000014523348 -869.432237800894 0.000002616708 -869.432240679302 -0.000002878408 -869.432240754391 -0.000000075089 -869.432240758106 -0.000000003715 -869.432240758350 -0.000000000244 -869.432240758413 -0.000000000063 -869.432240758402 0.000000000011 -869.432240758 9 8.479389686171e+02 -4.096768190318e+03 1.345234506582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626270. IVT= 124626 IEndB= 124626 NGot= 939524096 MDV= 788167335 LenX= 788167335 LenY= 788132298 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.435626 -18.715759 -10.002661 -9.998962 -9.938028 -9.934277 -9.929622 -9.927430 -9.914816 -9.913816 -9.912121 -9.911307 -9.907383 -6.411131 -4.627380 -4.626620 -4.626314 -0.857898 -0.818718 -0.786058 -0.757380 -0.726299 -0.712839 -0.690098 -0.680117 -0.653981 -0.624562 -0.553185 -0.542717 -0.539172 -0.514396 -0.473388 -0.463142 -0.454041 -0.426960 -0.420795 -0.415376 -0.394209 -0.380189 -0.378334 -0.378285 -0.375848 -0.368579 -0.353017 -0.342436 -0.325018 -0.321256 -0.310968 -0.308568 -0.304390 -0.271623 -0.268901 -0.261554 -0.259256 -0.233878 -0.229913 -0.208213 -0.201919 -0.107530 -0.060097 -0.050273 -0.045657 -0.000562 0.010692 0.018589 0.027732 0.033186 0.036138 0.040480 0.046183 0.053048 0.055747 0.077872 0.088725 0.094200 0.098763 0.105032 0.126023 0.130940 0.140624 0.147474 0.153600 0.161672 0.168376 0.173177 0.177366 0.190215 0.191568 0.197517 0.209971 0.214827 0.227988 0.245433 0.248049 0.264488 0.272756 0.285067 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1.277555 1.492364 0.659094 1.242971 1.245088 1.318202 1.606599 1.578216 1.465859 1.433884 1.421775 1.464898 1.505069 1.097945 1.141281 0.925264 1.150856 1.077852 1.275638 1.184192 1.238459 1.240411 1.224383 1.236852 1.272502 1.194997 1.442882 0.996437 1.111245 1.716199 1.792531 1.476555 0.734453 0.780310 0.749271 0.763554 1.185188 1.267501 2.089584 2.018506 1.301782 1.371764 1.525384 1.364540 1.611729 0.641118 1.871357 1.161484 0.973942 0.703531 1.216233 0.648220 0.567883 0.553991 1.118806 1.469241 1.126795 1.201426 1.184041 1.130653 1.152599 1.112898 1.293880 1.335116 1.336492 1.370047 1.316232 1.334385 1.251135 1.405011 1.358327 1.215775 1.304374 1.165989 1.202528 1.390265 1.332839 1.367372 1.437892 1.510464 1.284238 1.514731 1.484203 1.626454 1.675935 1.648043 1.880791 1.823575 1.811135 1.666327 1.671405 1.473398 1.548156 1.761309 1.743407 1.714240 1.759742 1.630972 1.750772 1.807917 1.704936 1.879829 1.951519 1.411842 1.382823 1.719793 1.698429 1.556656 1.933448 1.841665 1.839473 2.032202 2.181327 2.163150 2.936400 2.494976 2.025941 1.865587 2.307552 2.718331 2.430085 2.540810 2.476224 2.649018 2.658889 2.963521 2.938729 2.965006 3.001886 3.076007 3.011805 3.007130 3.051902 2.951834 3.064035 2.715937 2.734051 2.682140 2.683503 2.692115 2.644621 2.578007 2.745108 2.735588 2.847711 2.781038 2.710480 2.964343 4.899120 11.470472 11.548451 11.406250 3.229922 25.238638 3.489657 57.407914 57.407930 57.410267 57.400976 57.403654 57.378285 57.401418 57.389999 57.384927 57.395574 57.380910 105.848166 431.553455 8.479389686171D+02 PT1965.200S 2018-03-23T00:30:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br P O C C C C C C C C C C C H H H H H H H H H H H H H 0.015737 0.042375 1.108792 -0.650508 -0.725116 -0.697517 -0.464844 -0.469942 -0.897220 0.463289 -0.355213 -0.425165 -0.223616 -0.228529 -0.244189 0.309754 0.301752 0.303085 0.329631 0.362593 0.353826 0.275473 0.290801 0.269306 0.253352 0.233960 0.232709 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.43563 -18.71576 -10.00266 -9.99896 -9.93803 -9.93428 -9.92962 -9.92743 -9.91482 -9.91382 -9.91212 -9.91131 -9.90738 -6.41113 -4.62738 -4.62662 -4.62631 -0.85790 -0.81872 -0.78606 -0.75738 -0.72630 -0.71284 -0.69010 -0.68012 -0.65398 -0.62456 -0.55318 -0.54272 -0.53917 -0.51440 -0.47339 -0.46314 -0.45404 -0.42696 -0.42079 -0.41538 -0.39421 -0.38019 -0.37833 -0.37829 -0.37585 -0.36858 -0.35302 -0.34244 -0.32502 -0.32126 -0.31097 -0.30857 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-0.31410 -0.20432 -0.15715 -1.02954 -0.03583 -0.60592 0.30657 0.27534 0.09813 -0.22111 -0.09569 0.05642 0.36014 -0.65359 0.35055 0.29821 -0.17530 -0.27575 -1.20153 -2.06552 -0.17922 -1.02482 0.84947 0.86331 -0.26148 -0.42010 -0.35666 0.28480 0.01649 -0.01549 0.01038 0.20323 -0.14047 -0.08279 0.18422 -0.05170 0.03089 -0.01860 0.28501 -0.10567 -0.12535 -0.77109 1.77105 -2.98696 0.32448 0.57747 0.78824 -1.34621 -0.76326 -0.35804 -0.11055 0.12419 -0.27386 0.27346 0.53070 -0.23831 -0.58873 -0.54938 -0.00266 0.37799 0.36104 0.00191 0.33849 1.06048 0.37578 0.37910 0.42623 1.49950 0.96644 0.88699 -1.58418 0.64260 -1.46524 2.69832 0.84750 0.86054 -0.19535 -2.25563 0.15542 -0.01749 -0.00433 -0.05080 0.03892 0.01079 -0.01315 -0.09691 0.01209 -0.12193 -0.01978 0.00210 -0.01442 -0.03446 0.00945 -0.06068 -0.01939 -0.03951 0.00601 0.00283 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21552 0.76661 1.32988 0.97010 1.34817 0.52738 0.23179 0.54722 0.02912 0.01714 0.03150 1.21638 0.76655 1.25111 1.03346 1.35925 0.45286 0.27198 0.54433 0.02774 0.01937 0.02891 0.74225 1.22729 0.95458 1.02660 0.99200 0.45438 1.83059 1.83131 1.83042 0.16532 0.16452 0.16539 0.57579 0.58638 0.57270 0.34933 0.12710 0.33218 1.13272 0.85909 0.96120 1.02155 1.18556 0.96855 1.15433 0.49952 0.37498 0.48822 1.17422 0.81418 0.70522 0.77938 0.87774 0.93576 0.88246 0.15241 0.27066 0.12569 1.17422 0.81417 0.70510 0.77567 0.85135 0.95721 0.88981 0.06948 0.29769 0.14813 1.17463 0.81397 0.73332 0.73474 0.94206 0.68481 0.87481 0.30814 0.10851 0.05628 1.17460 0.81399 0.73008 0.74016 0.84648 0.73256 0.93155 0.08232 0.16650 0.23525 1.17422 0.81413 0.70321 0.85843 0.87476 0.90095 0.92562 0.13481 0.23191 0.26204 1.17440 0.81405 0.75317 0.38625 0.84869 0.89575 0.83527 -0.05302 -0.13619 0.00426 1.17439 0.81404 0.75318 0.56466 0.87110 0.89367 0.84628 0.06253 0.14549 0.22531 1.17440 0.81405 0.75218 0.55376 0.88128 0.89395 0.83311 0.14931 0.20165 0.16972 1.17442 0.81414 0.75646 0.52523 0.87695 0.89904 0.82566 0.09709 0.14419 0.11309 1.17442 0.81415 0.75609 0.51881 0.86984 0.89326 0.83953 0.05800 0.09982 0.19789 1.17442 0.81417 0.75564 0.53373 0.88814 0.87777 0.83522 0.17070 0.02802 0.16115 0.49936 0.17866 0.50414 0.20135 0.50216 0.20363 0.50104 0.17512 0.50866 0.13316 0.50905 0.13936 0.50570 0.22682 0.50309 0.20492 0.51032 0.20794 0.51608 0.24966 0.51546 0.25369 0.51587 0.25601 0.51563 0.25373 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 Br Br P O C C C C C C C C C C C H H H H H H H H H H H H H -0.014448 0.028064 1.071881 -0.645730 -0.717711 -0.682820 -0.431271 -0.453487 -0.880080 0.477377 -0.350657 -0.423427 -0.226285 -0.221826 -0.238966 0.321981 0.294508 0.294212 0.323837 0.358183 0.351588 0.267485 0.291991 0.281739 0.234260 0.230846 0.228117 0.230638 0.00000 1.09040807e-02 -1.35602460e+00 -4.54450615e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0277 -3.4467 -1.1551 3.6352 -108.9931 -127.2265 -113.7696 3.3205 -6.0572 -3.6016 7.6700 -10.5634 2.8935 3.3205 -6.0572 -3.6016 226.6741 -15.3214 13.9052 98.4508 17.7004 0.1208 68.3068 -13.7649 -13.8225 7.5985 -4990.4829 -1566.6284 -792.5843 167.8297 -242.4813 86.6740 -35.7443 -81.7213 -23.0601 -1139.7035 -970.5475 -417.6501 43.3026 -30.0528 41.0211 0 -869.4322408 3.666E-9 2.496E-5 5.7024333,-7.8536595,2.1512262,2.4686768,-4.5034171,-2.6777056 C01[X(C11H13Br2O1P1)] 0.0109041 -1.3560246 -0.4544506 @ -0.000019965 0.000031173 -0.000010066 0.000006871 -0.000005132 -0.000006936 -0.000022810 -0.000105975 -0.000009203 0.000029001 0.000117098 0.000033578 -0.000002340 -0.000045178 -0.000017441 -0.000028771 -0.000011658 -0.000069081 0.000061198 -0.000028750 0.000009497 0.000000205 0.000051982 0.000041856 0.000021723 -0.000019068 -0.000014879 -0.000027815 0.000008185 0.000005743 0.000006734 -0.000013664 -0.000009974 0.000022930 -0.000007839 -0.000012950 -0.000004080 -0.000003364 0.000007694 -0.000007757 0.000003010 0.000014078 -0.000003658 0.000005354 0.000003618 -0.000008570 -0.000000876 0.000000724 0.000003229 0.000004768 -0.000006116 0.000008634 0.000013217 0.000005974 0.000003225 0.000010133 0.000024438 -0.000008703 -0.000001046 -0.000006833 -0.000008113 -0.000000787 -0.000005069 -0.000009347 -0.000003237 0.000000536 -0.000006709 -0.000020840 0.000013011 -0.000001423 -0.000001251 0.000006916 0.000001892 0.000011819 -0.000007516 -0.000003491 -0.000002989 0.000005955 0.000001403 0.000009724 -0.000002822 -0.000003492 0.000005190 0.000005268 338.89886099999984 AuxInfo=1/0/N:15,13,14,11,12,9,5,6,10,7,8,1,2,4,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.1,15.4/rA:28BrBrP4O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000279224 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13Br2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.89886099999984 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,5,6,10,7,8,1,2,4,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.1,15.4/rA:28BrBrP4O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25490.inp" -scrdir="/scratch/" chk=000279224-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 000279224 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 79 79 31 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 30.9737634 15.9949146 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 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000287 0.000062 0.077917 0.027632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.819778e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.1624770494 186 414 186 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.89886099999984 AuxInfo=1/0/N:15,13,14,11,12,9,5,6,10,7,8,1,2,4,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.1,15.4/rA:28BrBrP4O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.741501 0.000000 3.837388 3.776428 0.000000 5.412763 4.181628 1.615240 0.000000 2.971485 3.443640 1.912169 2.997177 0.000000 3.472297 2.960247 1.908893 3.018911 2.793124 0.000000 2.072089 2.882302 2.770530 4.063835 1.534535 2.530326 0.000000 2.904925 2.058701 2.761384 3.900036 2.527352 1.534776 1.542648 0.000000 3.958374 5.545507 1.907449 2.935744 3.084610 3.066859 3.868841 4.084624 0.000000 4.925816 6.234473 2.841338 3.528105 4.402664 3.435183 4.966181 4.775632 1.515675 0.000000 6.184572 6.644595 3.366506 3.389626 5.173216 4.069654 5.892083 5.533130 2.548761 1.421485 0.000000 4.964072 6.882719 3.897990 4.815941 5.248934 3.930908 5.474899 5.190286 2.549288 1.418784 2.447779 0.000000 7.237755 7.604556 4.648854 4.605429 6.488270 4.992459 7.062406 6.514761 3.846148 2.457173 1.411784 2.822229 0.000000 6.232349 7.817686 5.050940 5.739746 6.552734 4.885068 6.722943 6.231157 3.850473 2.460433 2.828332 1.414053 2.445436 0.000000 7.264597 8.149107 5.363340 5.656351 7.090268 5.352013 7.430557 6.828983 4.359965 2.844295 2.452937 2.449805 1.415254 1.413641 0.000000 3.932489 3.199882 2.462667 2.977585 1.104747 3.398805 2.177220 3.000311 3.917253 5.194172 5.753586 6.169333 7.077040 7.422525 7.821179 0.000000 2.952447 4.507838 2.534754 3.609303 1.099806 3.650669 2.208898 3.455796 3.059241 4.533730 5.418257 5.346863 6.777563 6.724310 7.345177 1.795130 0.000000 3.242198 3.920729 2.495826 3.767239 3.411454 1.104746 3.012899 2.179331 2.929051 3.026717 3.890358 3.145815 4.669919 4.076483 4.755290 4.222433 4.049929 0.000000 4.539686 2.947985 2.499249 3.059588 3.641909 1.099365 3.457023 2.213068 3.749956 3.807107 4.092808 4.331431 4.825248 5.033897 5.257403 4.023899 4.576720 1.792521 0.000000 2.544005 2.956556 3.761060 4.892002 2.224426 3.501236 1.099045 2.217920 4.910614 6.057848 6.969899 6.550892 8.150213 7.799446 8.524086 2.477580 2.738737 4.019359 4.318399 0.000000 2.973588 2.542651 3.757716 4.937375 3.496935 2.223100 2.215190 1.098829 4.850637 5.389000 6.220882 5.544080 7.067481 6.485000 7.191557 4.007897 4.314381 2.473006 2.749259 2.616646 0.000000 3.130292 5.705104 2.476454 3.814735 3.045778 3.259585 3.555353 3.991880 1.103161 2.183545 3.473191 2.660335 4.639379 4.071237 4.882491 4.052557 2.820388 2.917606 4.149461 4.549081 4.611221 0.000000 4.662953 6.168154 2.430983 3.022933 3.383430 3.986722 4.477163 4.903854 1.105677 2.182581 2.836419 3.328739 4.184442 4.535379 4.880680 4.049379 3.123887 3.995097 4.615671 5.430106 5.760051 1.797248 0.000000 6.494597 6.451268 3.169333 2.718446 4.966983 4.228035 5.897672 5.615279 2.746495 2.178577 1.096075 3.438966 2.182139 3.924251 3.447821 5.361171 5.236813 4.326810 4.189209 6.923004 6.439493 3.818875 2.738877 0.000000 4.267159 6.908946 4.129359 5.321834 5.124294 4.017959 5.159004 5.030410 2.754938 2.181004 3.443217 1.097620 3.919815 2.178774 3.442695 6.145055 5.117571 3.102671 4.624869 6.177840 5.260154 2.402727 3.589457 4.346120 0.000000 8.210255 8.130115 5.324847 4.968440 7.210002 5.731278 7.863762 7.258994 4.720823 3.447274 2.173531 3.917933 1.095716 3.439180 2.180124 7.679892 7.544282 5.539768 5.411090 8.931837 7.851056 5.604257 4.927614 2.508953 5.015526 0.000000 6.582821 8.485078 5.940769 6.749396 7.312796 5.567179 7.316700 6.804646 4.725395 3.450317 3.924160 2.177466 3.440468 1.095841 2.180221 8.239405 7.457799 4.635767 5.743006 8.357576 6.903084 4.752886 5.448906 5.020077 2.504434 4.347560 0.000000 8.251992 9.021197 6.408399 6.622221 8.155035 6.283217 8.445518 7.756819 5.455633 3.939960 3.445558 3.443300 2.182715 2.180477 1.095673 8.870105 8.434563 5.669055 6.087360 9.532245 8.050795 5.958389 5.955722 4.353514 4.347951 2.514079 2.513538 0.000000 C11H13Br2OP 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 0 338.89886099999984 AuxInfo=1/0/N:15,13,14,11,12,9,5,6,10,7,8,1,2,4,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.1,15.4/rA:28BrBrP4O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4015582 0.1979818 0.1546282 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= 7021 NPrTT= 33734 LenC2= 6615 LenP2D= 21578. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 1.10D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -869.022287636960 -868.161712908341 0.860574728619 -868.947964336595 -0.786251428254 -869.418207273224 -0.470242936629 -869.420017731435 -0.001810458211 -869.431942296799 -0.011924565364 -869.432172537182 -0.000230240383 -869.432285328894 -0.000112791712 -869.432292542788 -0.000007213893 -869.432294316143 -0.000001773355 -869.432295342657 -0.000001026515 -869.432295507281 -0.000000164623 -869.432295546949 -0.000000039669 -869.432295549537 -0.000000002588 -869.432295549774 -0.000000000238 -869.432295549797 -0.000000000023 -869.432295549793 0.000000000005 -869.432295550 17 8.479387783694e+02 -4.096767992822e+03 1.345234441854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626574. IVT= 124930 IEndB= 124930 NGot= 939524096 MDV= 788167031 LenX= 788167031 LenY= 788131994 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523626 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510135. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 8.53D-15 1.15D-09 XBig12= 3.79D+02 8.82D+00. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.53D-15 1.15D-09 XBig12= 9.93D+01 1.71D+00. 84 vectors produced by pass 2 Test12= 8.53D-15 1.15D-09 XBig12= 5.64D-01 8.14D-02. 84 vectors produced by pass 3 Test12= 8.53D-15 1.15D-09 XBig12= 1.76D-04 1.32D-03. 65 vectors produced by pass 4 Test12= 8.53D-15 1.15D-09 XBig12= 3.04D-08 1.60D-05. 6 vectors produced by pass 5 Test12= 8.53D-15 1.15D-09 XBig12= 2.88D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 8.53D-15 1.15D-09 XBig12= 8.33D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.470 -6.850 189.698 21.464 -12.875 131.383 305.775 -20.547 407.792 52.941 -56.467 246.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1758.800S 2018-03-23T00:38:13.000+01:00 -76.43563 -18.71576 -10.00265 -9.99895 -9.93803 -9.93428 -9.92964 -9.92742 -9.91484 -9.91384 -9.91213 -9.91132 -9.90740 -6.41113 -4.62738 -4.62662 -4.62631 -0.85790 -0.81871 -0.78608 -0.75737 -0.72630 -0.71284 -0.69009 -0.68012 -0.65398 -0.62456 -0.55319 -0.54272 -0.53917 -0.51440 -0.47339 -0.46316 -0.45404 -0.42696 -0.42079 -0.41538 -0.39421 -0.38019 -0.37833 -0.37828 -0.37584 -0.36858 -0.35302 -0.34244 -0.32501 -0.32126 -0.31097 -0.30857 -0.30440 -0.27161 -0.26887 -0.26155 -0.25924 -0.23388 -0.22992 -0.20821 -0.20192 -0.10752 -0.06009 -0.05027 -0.04567 -0.00057 0.01070 0.01857 0.02774 0.03319 0.03614 0.04047 0.04617 0.05305 0.05573 0.07787 0.08872 0.09420 0.09878 0.10502 0.12602 0.13094 0.14062 0.14747 0.15360 0.16167 0.16838 0.17319 0.17737 0.19022 0.19157 0.19752 0.20996 0.21483 0.22799 0.24541 0.24807 0.26448 0.27275 0.28506 0.28818 0.29380 0.30840 0.31116 0.32613 0.33709 0.34133 0.34158 0.34547 0.35734 0.36234 0.36253 0.37219 0.38135 0.38781 0.39285 0.39647 0.40213 0.41496 0.41949 0.43089 0.43870 0.44807 0.45148 0.45593 0.46059 0.47238 0.47959 0.49614 0.50987 0.52625 0.53150 0.56092 0.58971 0.60145 0.61652 0.63234 0.65153 0.65806 0.68557 0.70625 0.73781 0.76987 0.78268 0.81149 0.83276 0.90560 0.90777 0.91162 0.92082 0.94381 0.96209 0.97594 0.99750 1.01043 1.04478 1.05943 1.09584 1.09798 1.10639 1.14861 1.15442 1.16805 1.23522 1.24327 1.24914 1.31356 1.33302 1.48520 1.54174 4.76068 4.77625 4.81469 5.85200 6.37528 7.27559 22.31017 22.41922 22.52606 22.54260 22.54823 22.60129 22.61728 22.61907 22.65629 22.67061 22.76939 41.52279 166.76808 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 Br Br P O C C C C C C C C C C C H H H H H H H H H H H H H -0.014469 0.028117 1.071560 -0.645737 -0.717649 -0.682771 -0.431247 -0.453475 -0.879725 0.477337 -0.350610 -0.423457 -0.226321 -0.221785 -0.238960 0.321985 0.294515 0.294214 0.323866 0.358154 0.351554 0.267413 0.291926 0.281643 0.234293 0.230872 0.228112 0.230645 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 Br Br P O C C C C C C C C C C C -0.014469 0.028117 1.071560 -0.645737 -0.101149 -0.064690 -0.073093 -0.101921 -0.320386 0.477337 -0.068967 -0.189164 0.004551 0.006326 -0.008315 0.00000 -1.05515326e-01 1.33018286e+00 -5.14219614e-01 1.98469846e+02 -6.85049828e+00 1.89698437e+02 2.14640220e+01 -1.28747371e+01 1.31383169e+02 -0.0014 -0.0011 0.0007 1.7446 6.7738 14.7144 23.8510 34.2151 36.0957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8070 34.1297 36.0334 59.3053 81.6128 118.1205 136.4829 169.6800 181.6378 209.0664 249.1024 265.3730 292.4526 325.6093 340.6581 404.5924 450.7474 491.3220 502.6821 558.2552 568.9100 593.2508 614.8696 634.8165 667.6012 704.9771 764.2990 767.9799 803.5077 839.7759 856.0241 862.6262 870.4157 875.6342 929.8858 977.4417 979.6618 989.2428 994.6055 999.6302 1027.9538 1069.1249 1076.9388 1110.4931 1117.9045 1150.3086 1159.7620 1173.8268 1177.4090 1192.4636 1203.1212 1210.6358 1226.7720 1232.3923 1277.9305 1299.7711 1330.5024 1381.6204 1413.2929 1417.1822 1426.4016 1443.1042 1483.5015 1590.6886 1612.6110 3010.0459 3028.8701 3034.1306 3086.0273 3110.1767 3114.7006 3118.4816 3121.3990 3127.1984 3128.4359 3139.0584 3149.7900 3165.4582 6.6444 5.7074 6.4982 7.3414 7.5657 7.7138 6.7797 8.1104 8.6913 5.6593 5.7345 3.9942 2.7710 2.1380 2.7170 2.8261 3.8761 5.1065 4.4373 5.1875 3.2573 6.6207 6.0881 4.2283 4.1176 1.8348 2.1944 2.9810 4.2414 1.6888 1.2732 1.9152 1.9559 3.1434 1.4598 1.9959 1.7574 4.4990 3.6930 1.3607 2.2331 1.5493 1.5794 1.0984 1.0624 1.1244 1.1607 1.0582 1.7924 1.1337 1.2408 1.7533 1.4365 1.7563 1.4580 1.4238 1.2687 8.0701 1.0787 1.0820 1.1558 2.0051 2.2890 6.0156 5.9996 1.0588 1.0636 1.0613 1.1036 1.0876 1.0878 1.0921 1.1002 1.0992 1.0865 1.0918 1.0963 1.1016 0.0022 0.0039 0.0050 0.0152 0.0297 0.0634 0.0744 0.1376 0.1689 0.1457 0.2097 0.1657 0.1396 0.1336 0.1858 0.2726 0.4640 0.7263 0.6606 0.9525 0.6211 1.3729 1.3561 1.0040 1.0812 0.5373 0.7553 1.0359 1.6134 0.7017 0.5497 0.8397 0.8731 1.4200 0.7437 1.1235 0.9938 2.5940 2.1524 0.8011 1.3903 1.0434 1.0793 0.7980 0.7823 0.8766 0.9198 0.8590 1.4640 0.9498 1.0582 1.5140 1.2738 1.5717 1.4029 1.4172 1.3233 9.0762 1.2694 1.2803 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