Gaussian 09 GINC-KIMIK2070 CBGUSER 000099367 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.0921999999998 0 1 AuxInfo=1/0/N:11,12,13,9,10,15,16,14,8,7,6,1,5,3,4,2/E:(1,2,3)(4,5)(14,15)/CRV:14.1,15.1/rA:40BrSO1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s6s7;s6;s6;s7;s7;s7;s2;s14;s1s15;s8;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5875.inp" -scrdir="/scratch/" chk=000099367.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099367 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 79 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 14 6 19 8 9 10 8 11 12 13 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 36 16 37 38 39 40 1.9467 1.4498 1.4503 1.6987 1.7783 1.4917 1.0296 1.5519 1.5272 1.5404 1.5613 1.5346 1.5396 1.5484 1.1007 1.0996 1.0944 1.0968 1.0936 1.0964 1.0949 1.0966 1.0962 1.0955 1.0929 1.0956 1.0959 1.0958 1.0947 1.091 1.0989 1.5206 1.0949 1.0948 1.5182 1.0971 1.0973 1.0936 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 4 4 5 2 2 6 5 5 5 8 8 9 8 8 8 11 11 12 6 6 6 7 7 17 6 6 6 20 20 21 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 2 2 2 15 15 35 14 14 14 16 16 37 1 1 1 15 15 39 2 2 2 2 2 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 5 14 5 14 14 6 19 19 8 9 10 9 10 10 11 12 13 12 13 13 7 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 15 39 40 39 40 40 120.7694 110.1658 107.9186 107.974 107.3696 100.7696 118.6724 114.0812 111.9619 109.4502 108.2436 106.6578 114.7938 108.558 108.8334 113.2324 112.009 107.1409 109.5028 107.7392 106.9025 122.0185 106.6245 108.374 106.8955 107.0711 104.5814 113.3843 109.5303 113.7857 103.709 108.4571 107.3358 111.3253 113.2758 110.4764 107.5403 107.5356 106.3954 111.1597 110.7687 112.3409 107.4985 106.934 107.9165 110.5159 111.3613 111.62 107.6994 107.7797 107.6933 112.1142 114.0285 109.3507 110.5789 105.3273 104.8074 111.3831 107.2618 107.4288 110.6082 110.7947 109.2369 110.9934 109.929 109.6415 109.9129 110.0873 106.162 109.7927 106.4867 106.7032 112.0078 112.0222 109.5435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 3 4 4 14 14 3 3 3 4 4 4 5 5 5 2 2 2 19 19 19 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 8 11 11 11 13 13 13 8 8 8 11 11 11 12 12 12 2 2 2 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 19 6 19 6 19 15 35 36 15 35 36 15 35 36 8 9 10 8 9 10 7 17 18 7 17 18 7 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 17 18 6 17 18 6 17 18 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 16 37 38 16 37 38 16 37 38 1 39 40 1 39 40 1 39 40 89.0011 -46.3396 -44.7952 179.8641 -157.2024 67.4569 -64.5109 56.6534 173.9867 67.1328 -171.7029 -54.3696 -179.9983 -58.834 58.4993 -174.213 60.0069 -56.9565 -37.9959 -163.776 79.2607 -65.4043 57.5813 169.669 56.5229 179.5086 -68.4037 178.5405 -58.4738 53.6139 -85.9212 158.7797 38.6571 151.4989 36.1998 -83.9228 29.6308 -85.6684 154.2091 -54.5147 66.8261 -173.9235 63.3308 -175.3284 -56.078 -171.0859 -49.7452 69.5052 -82.3599 154.7805 43.1566 153.211 30.3514 -81.2725 36.285 -86.5746 161.8014 -177.241 -57.794 62.9741 -51.4605 67.9865 -171.2454 64.4607 -176.0923 -55.3241 61.906 -57.7579 -178.1589 -64.5728 175.7633 55.3623 178.9753 59.3113 -61.0896 59.7021 -66.9222 176.1325 -178.1528 55.2229 -61.7224 -60.5362 172.8395 55.8941 179.1987 57.3841 -58.9611 60.0091 -61.8056 -178.1508 -61.2784 176.907 60.5618 178.2381 60.1536 -63.3985 -59.9379 -178.0224 58.4255 56.6586 -61.4259 175.0219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 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 40 40 40 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= 10878 NPrTT= 52073 LenC2= 10014 LenP2D= 31433. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 2.76D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00238 0.00243 0.00250 0.00304 0.00328 0.00388 0.00432 0.00521 0.00574 0.00740 0.01028 0.01908 0.03021 0.03944 0.04012 0.04283 0.04416 0.04540 0.04776 0.05033 0.05112 0.05317 0.05350 0.05395 0.05418 0.05484 0.05490 0.05501 0.05565 0.05588 0.05612 0.05718 0.05738 0.05977 0.06609 0.06900 0.07779 0.08020 0.08369 0.09018 0.09635 0.10262 0.11466 0.11613 0.11803 0.12568 0.13613 0.14237 0.14527 0.14647 0.15526 0.15698 0.15949 0.15959 0.15984 0.15999 0.16000 0.16002 0.16006 0.16008 0.16013 0.16026 0.16055 0.16062 0.16126 0.16210 0.16291 0.16742 0.17200 0.18471 0.21657 0.22026 0.22273 0.24250 0.24662 0.26404 0.26822 0.27667 0.28200 0.28720 0.29028 0.29666 0.30332 0.30486 0.30551 0.33389 0.33717 0.33768 0.33893 0.33904 0.33973 0.34010 0.34092 0.34108 0.34111 0.34147 0.34162 0.34183 0.34204 0.34245 0.34278 0.34305 0.34335 0.34362 0.34414 0.34472 0.34503 0.34966 0.39044 0.42620 0.44163 0.57926 0.90752 RFO step: Lambda=-4.81446809D-09. 1 2 0.00055395 0.00000020 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.83427 3.08332 3.09129 3.57276 3.64878 2.85847 1.97057 2.97551 2.91832 2.94494 2.96261 2.93892 2.94588 2.93028 2.10164 2.09776 2.08789 2.08456 2.08456 2.09166 2.08534 2.08877 2.09097 2.09193 2.08216 2.09185 2.09090 2.08974 2.08874 2.08445 2.09255 2.90053 2.08146 2.08197 2.90176 2.08781 2.08738 2.08109 2.08089 2.10287 1.83110 1.87900 2.00727 1.86319 1.74399 2.07817 1.75824 1.93478 1.82569 1.90268 1.94943 1.99942 1.87242 1.91358 1.95495 1.84639 1.97991 1.87316 1.91509 1.88892 2.16550 1.85511 1.83567 1.87593 1.86951 1.83837 1.92243 1.92097 1.94325 1.88328 1.90369 1.88889 1.93517 1.92936 1.92515 1.89848 1.88248 1.89194 1.91759 1.93840 1.96507 1.87851 1.87620 1.88493 1.94222 1.94099 1.92865 1.88508 1.88168 1.88293 1.94265 1.95354 1.91639 1.86966 1.88687 1.89254 1.89656 1.80078 1.80890 1.99944 1.99367 1.94278 1.90550 1.91691 1.91913 1.91938 1.92119 1.88169 1.92815 1.82928 1.82968 1.96985 1.96838 1.92821 2.43764 0.31997 0.08643 -2.03124 -1.90081 2.26471 -1.13387 0.99512 3.02259 1.14693 -3.00726 -0.97979 -3.04087 -0.91187 1.11559 -3.07188 1.06521 -1.05209 -1.04555 3.09154 0.97423 -1.25823 0.92581 2.86989 0.82381 3.00784 -1.33127 2.95223 -1.14692 0.79716 -1.24757 2.96119 0.86661 2.99726 0.92284 -1.17174 0.89144 -1.18299 3.00562 -1.06809 1.03882 3.13099 0.92293 3.02984 -1.16117 3.10411 -1.07216 1.02001 -1.31346 2.79476 0.82655 2.93429 0.75933 -1.20888 0.86638 -1.30859 3.00639 -2.99560 -0.91926 1.19706 -0.97638 1.09997 -3.06690 1.07232 -3.13451 -1.01820 0.99177 -1.11075 3.08173 -1.09823 3.08244 0.99173 3.11924 1.01672 -1.07400 0.96099 -1.13074 3.04965 -3.12106 1.07040 -1.03240 -1.08223 3.10923 1.00643 3.12420 1.01839 -1.04956 1.12115 -0.98467 -3.05262 -1.14920 3.02817 0.96022 3.13789 1.09633 -1.10416 -1.04100 -3.08256 1.00014 1.02973 -1.01183 3.07087 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00033 0.00031 0.00031 0.00035 0.00033 0.00033 0.00036 0.00034 0.00035 0.00015 0.00016 0.00014 0.00015 0.00017 0.00015 0.00016 0.00018 0.00016 -0.00002 -0.00005 0.00008 -0.00016 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00008 0.00002 -0.00005 0.00000 0.00000 0.00003 0.00010 0.00004 0.00004 0.00000 0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00006 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00004 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 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0.00036 0.00035 0.00033 0.00035 0.00034 3.83425 3.08327 3.09137 3.57259 3.64877 2.85845 1.97056 2.97552 2.91833 2.94495 2.96260 2.93891 2.94587 2.93027 2.10164 2.09777 2.08790 2.08456 2.08456 2.09165 2.08534 2.08876 2.09097 2.09193 2.08216 2.09185 2.09090 2.08974 2.08875 2.08445 2.09255 2.90052 2.08146 2.08198 2.90176 2.08780 2.08739 2.08109 2.08089 2.10284 1.83118 1.87902 2.00722 1.86319 1.74399 2.07820 1.75834 1.93482 1.82573 1.90268 1.94946 1.99942 1.87240 1.91354 1.95498 1.84639 1.97985 1.87317 1.91511 1.88892 2.16550 1.85508 1.83568 1.87591 1.86955 1.83839 1.92241 1.92097 1.94324 1.88328 1.90371 1.88889 1.93518 1.92935 1.92513 1.89849 1.88249 1.89195 1.91759 1.93839 1.96509 1.87851 1.87620 1.88492 1.94220 1.94100 1.92865 1.88508 1.88169 1.88293 1.94264 1.95351 1.91642 1.86968 1.88686 1.89254 1.89657 1.80078 1.80891 1.99946 1.99364 1.94279 1.90551 1.91692 1.91911 1.91941 1.92118 1.88168 1.92814 1.82927 1.82968 1.96984 1.96841 1.92821 2.43778 0.31997 0.08660 -2.03122 -1.90062 2.26475 -1.13431 0.99471 3.02218 1.14647 -3.00770 -0.98023 -3.04139 -0.91237 1.11510 -3.07190 1.06518 -1.05211 -1.04538 3.09169 0.97441 -1.25823 0.92574 2.86982 0.82382 3.00779 -1.33131 2.95218 -1.14703 0.79705 -1.24751 2.96126 0.86668 2.99728 0.92286 -1.17172 0.89151 -1.18290 3.00570 -1.06803 1.03889 3.13105 0.92304 3.02996 -1.16107 3.10418 -1.07209 1.02007 -1.31338 2.79490 0.82667 2.93435 0.75945 -1.20878 0.86646 -1.30844 3.00651 -2.99568 -0.91934 1.19697 -0.97643 1.09991 -3.06697 1.07229 -3.13455 -1.01825 0.99179 -1.11073 3.08174 -1.09824 3.08242 0.99170 3.11919 1.01667 -1.07405 0.96103 -1.13070 3.04969 -3.12101 1.07044 -1.03236 -1.08216 3.10930 1.00650 3.12502 1.01916 -1.04877 1.12196 -0.98390 -3.05183 -1.14838 3.02895 0.96101 3.13819 1.09665 -1.10385 -1.04066 -3.08220 1.00049 1.03006 -1.01148 3.07121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000003 0.003078 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.423023e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 14 6 19 8 9 10 8 11 12 13 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 36 16 37 38 39 40 2.029 1.6316 1.6358 1.8906 1.9309 1.5126 1.0428 1.5746 1.5443 1.5584 1.5677 1.5552 1.5589 1.5506 1.1121 1.1101 1.1049 1.1031 1.1031 1.1069 1.1035 1.1053 1.1065 1.107 1.1018 1.107 1.1065 1.1058 1.1053 1.103 1.1073 1.5349 1.1015 1.1017 1.5355 1.1048 1.1046 1.1013 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 4 4 5 2 2 6 5 5 5 8 8 9 8 8 8 11 11 12 6 6 6 7 7 17 6 6 6 20 20 21 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 2 2 2 15 15 35 14 14 14 16 16 37 1 1 1 15 15 39 2 2 2 2 2 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 5 14 5 14 14 6 19 19 8 9 10 9 10 10 11 12 13 12 13 13 7 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 15 39 40 39 40 40 120.4858 104.9144 107.6585 115.0084 106.7531 99.9234 119.0705 100.7398 110.855 104.6046 109.0154 111.6942 114.5582 107.2819 109.6399 112.0104 105.7904 113.4405 107.3241 109.7266 108.2269 124.074 106.2901 105.1763 107.4826 107.115 105.331 110.1473 110.0632 111.3398 107.9039 109.0736 108.2254 110.8769 110.5444 110.303 108.7749 107.8581 108.4002 109.87 111.0622 112.5904 107.6308 107.4981 107.9986 111.2808 111.2105 110.5037 108.007 107.8124 107.8838 111.3057 111.9294 109.8012 107.1234 108.1098 108.4344 108.665 103.1773 103.6424 114.5594 114.2291 111.3132 109.177 109.8306 109.9579 109.9726 110.0764 107.8128 110.4751 104.8098 104.8332 112.8643 112.7799 110.4785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3 3 4 4 14 14 3 3 3 4 4 4 5 5 5 2 2 2 19 19 19 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 8 11 11 11 13 13 13 8 8 8 11 11 11 12 12 12 2 2 2 35 35 35 36 36 36 14 14 14 37 37 37 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 19 6 19 6 19 15 35 36 15 35 36 15 35 36 8 9 10 8 9 10 7 17 18 7 17 18 7 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 17 18 6 17 18 6 17 18 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 16 37 38 16 37 38 16 37 38 1 39 40 1 39 40 1 39 139.6666 18.333 4.9521 -116.3815 -108.9083 129.7581 -64.9662 57.0164 173.1814 65.7143 -172.3031 -56.1381 -174.2289 -52.2462 63.9188 -176.0057 61.0323 -60.2806 -59.9056 177.1324 55.8195 -72.091 53.0448 164.4324 47.2006 172.3364 -76.276 169.1503 -65.7139 45.6736 -71.4807 169.6634 49.6531 171.7304 52.8746 -67.1358 51.0755 -67.7803 172.2093 -61.1972 59.5198 179.3926 52.8801 173.5972 -66.5301 177.8525 -61.4304 58.4423 -75.2558 160.1278 47.358 168.1227 43.5062 -69.2635 49.6398 -74.9766 172.2536 -171.6355 -52.6695 68.5865 -55.9424 63.0236 -175.7204 61.4395 -179.5944 -58.3385 56.8245 -63.641 176.5699 -62.9237 176.6108 56.8217 178.7191 58.2535 -61.5356 55.0604 -64.7869 174.7318 -178.8235 61.3291 -59.1521 -62.0072 178.1455 57.6642 179.0036 58.3493 -60.1355 64.2371 -56.4172 -174.902 -65.8442 173.5015 55.0167 179.7878 62.8151 -63.2636 -59.6448 -176.6175 57.3038 58.9992 -57.9735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0921999999998 AuxInfo=1/0/N:11,12,13,9,10,15,16,14,8,7,6,1,5,3,4,2/E:(1,2,3)(4,5)(14,15)/CRV:14.1,15.1/rA:40BrSO1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s6s7;s6;s6;s7;s7;s7;s2;s14;s1s15;s8;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.559119 0.000000 5.770268 1.449766 0.000000 5.775175 1.450273 2.521186 0.000000 6.888150 1.698671 2.585587 2.551313 0.000000 8.190602 2.746342 3.463453 3.040436 1.491743 0.000000 9.616245 4.876119 5.764040 5.258239 3.233347 2.723079 0.000000 9.338187 4.083414 4.718273 4.528586 2.485018 1.551869 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.21232 0.77107 0.96953 1.34666 1.34968 0.18919 0.53601 0.52977 0.02601 0.02184 0.02385 0.74091 1.22757 0.97482 1.00682 1.15698 0.37898 1.79828 1.79993 1.80059 0.20910 0.20857 0.20730 0.72470 0.74361 0.75758 0.49529 0.43086 0.19997 1.13252 0.85907 0.95343 1.02282 1.20888 1.13646 1.06830 0.44070 0.38021 0.35429 1.13252 0.85906 0.95471 1.03195 1.22752 1.22586 0.96282 0.45987 0.45316 0.25837 1.15934 0.83084 0.81459 0.88955 0.88497 1.14381 1.03890 0.15982 0.43458 0.32391 1.17445 0.81395 0.73895 0.45698 0.78311 0.85627 0.89186 -0.02099 -0.06450 0.01193 1.17438 0.81403 0.72843 0.45622 0.85972 0.84624 0.85994 -0.03106 0.01782 -0.06185 1.17431 0.81404 0.72275 0.66793 0.87246 0.88609 0.90124 0.16837 0.11691 0.18621 1.17419 0.81422 0.72469 0.69811 0.93869 0.94364 0.85480 0.19812 0.27247 0.11572 1.17423 0.81418 0.72489 0.70222 0.93600 0.87311 0.91682 0.21886 0.13903 0.21426 1.17423 0.81423 0.72596 0.70091 0.91184 0.92378 0.88699 0.21613 0.23460 0.16290 1.17425 0.81422 0.72675 0.70080 0.90914 0.91144 0.89551 0.20569 0.21722 0.18459 1.17426 0.81416 0.72621 0.69806 0.89198 0.90111 0.91701 0.12445 0.19221 0.25417 1.17418 0.81404 0.72677 0.70432 0.89161 0.86712 0.96835 0.08211 0.11273 0.24479 1.17421 0.81422 0.72312 0.60529 0.83208 0.89689 0.96592 0.03292 0.08130 0.16674 1.17436 0.81416 0.72386 0.81220 0.74475 0.91971 0.96578 0.08691 0.15952 0.31141 0.51774 0.28626 0.51543 0.26230 0.49136 0.19938 0.51124 0.22225 0.51624 0.26789 0.51421 0.26143 0.51367 0.26792 0.51321 0.23367 0.51439 0.27118 0.51483 0.27020 0.51601 0.27390 0.51821 0.23593 0.51552 0.26804 0.51590 0.27517 0.51411 0.26655 0.51916 0.29669 0.51774 0.24671 0.51696 0.27743 0.50894 0.24420 0.50603 0.22346 0.51023 0.22211 0.51001 0.22092 0.51388 0.20271 0.51398 0.20343 3.7758 -3.6044 -1.5253 5.4383 -130.6505 -122.5964 -120.8291 7.7394 1.1317 2.3318 -5.9585 2.0956 3.8629 7.7394 1.1317 2.3318 299.3587 12.1815 -12.7078 73.3264 21.0238 -6.4749 63.8457 -4.1236 4.9131 -7.4997 -8888.4241 -1455.6593 -610.9351 -329.2827 55.8227 -149.0970 17.9034 39.7892 12.9326 -1635.7189 -1491.8373 -360.2876 23.1818 15.2388 -32.0908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0921999999998 AuxInfo=1/0/N:11,12,13,9,10,15,16,14,8,7,6,1,5,3,4,2/E:(1,2,3)(4,5)(14,15)/CRV:14.1,15.1/rA:40BrSO1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s6s7;s6;s6;s7;s7;s7;s2;s14;s1s15;s8;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.745892 0.000000 5.982170 1.631621 0.000000 5.981821 1.635839 2.836605 0.000000 7.219409 1.890622 2.797237 2.977473 0.000000 8.218871 2.939664 4.084964 3.323221 1.512638 0.000000 9.638930 5.090709 5.966459 5.907608 3.270064 2.775455 0.000000 9.432844 4.251455 5.122520 4.869365 2.443044 1.574574 1.567744 0.000000 7.756446 3.337100 4.832993 3.321856 2.489013 1.544306 3.279973 2.624007 0.000000 8.920307 3.391003 4.328331 3.252845 2.541538 1.558393 4.024741 2.523051 2.535990 0.000000 10.011728 5.907803 7.044869 6.450732 4.276974 3.467060 1.555210 2.589214 3.304020 4.665590 0.000000 11.002066 6.322243 6.949262 7.216325 4.438913 4.005115 1.558891 2.493601 4.743147 4.967728 2.508522 0.000000 8.631739 4.692901 5.431372 5.814929 3.074737 3.275182 1.550636 2.606987 3.676951 4.737616 2.539904 2.519279 0.000000 4.334258 1.930854 2.881268 2.867937 2.925892 3.968229 5.430080 5.108022 3.789676 4.893765 6.003291 6.792678 4.614357 0.000000 2.941847 2.825075 3.335781 3.326784 4.303795 5.338044 6.964239 6.580505 5.086406 6.037521 7.498230 8.318614 6.118746 1.534896 0.000000 2.029009 4.220918 4.732132 4.733358 5.422161 6.413845 7.639093 7.528807 5.957004 7.304244 8.014087 9.006300 6.619083 2.502443 1.535543 0.000000 9.742395 4.357659 4.880177 5.147884 2.558689 2.167609 2.177672 1.112139 3.532299 2.750859 3.500676 2.545136 2.951377 5.423845 6.849713 7.884609 0.000000 10.286252 5.043606 5.975297 5.381003 3.370315 2.150988 2.171278 1.110089 2.948201 2.560155 2.696104 2.761315 3.528057 5.999503 7.435220 8.410262 1.766912 0.000000 7.760074 2.323064 2.596781 3.507998 1.042783 2.120981 3.569546 2.642858 3.408988 2.740832 4.819463 4.426081 3.406593 3.606214 4.861110 6.045846 2.295405 3.558910 0.000000 7.154923 3.004852 4.594968 2.528815 2.832683 2.186548 4.351642 3.566470 1.104865 2.704249 4.387763 5.807020 4.606054 3.500597 4.560764 5.514354 4.343360 3.858901 3.758228 0.000000 8.705820 4.393636 5.866630 4.189589 3.445192 2.184152 3.410757 2.824017 1.103100 2.839562 3.039891 4.755207 4.161579 4.862580 6.122307 6.931342 3.850130 2.741455 4.262687 1.785193 0.000000 7.327808 3.532798 5.011908 3.822165 2.672998 2.200350 3.083956 2.953638 1.103104 3.506664 2.985698 4.638661 3.117438 3.429200 4.795923 5.428400 3.879085 3.480968 3.665794 1.798365 1.787404 0.000000 9.470579 3.756328 4.293452 3.862586 2.820356 2.209776 4.259236 2.704184 3.507351 1.106856 5.160028 4.912022 4.971275 5.426300 6.552599 7.879850 2.473265 2.765048 2.589900 3.749136 3.831073 4.372043 0.000000 8.302831 2.964558 3.941551 2.397240 2.800689 2.203028 4.921319 3.498662 2.796519 1.103512 5.498827 5.978419 5.432046 4.573449 5.500211 6.847041 3.720825 3.625707 3.077493 2.508095 3.244016 3.774223 1.796971 0.000000 9.734169 4.393320 5.419054 4.036147 3.495614 2.201300 4.245318 2.810737 2.769173 1.105327 4.597044 5.102687 5.229355 5.761560 6.908874 8.114236 3.216831 2.395080 3.760257 2.996064 2.624957 3.818349 1.788083 1.791512 0.000000 10.481756 6.750069 7.827663 7.400578 5.127993 4.493189 2.193807 3.540189 4.297419 5.746241 1.106495 2.702112 2.790438 6.633403 8.115485 8.469111 4.316515 3.691991 5.634164 5.356752 4.061604 3.800561 6.191100 6.576980 5.697067 0.000000 10.835530 6.470890 7.632284 6.821858 4.835854 3.746941 2.209428 2.795237 3.611094 4.638502 1.107003 2.780319 3.513704 6.783367 8.260178 8.869418 3.699670 2.438544 5.320052 4.658797 3.041921 3.583182 5.118606 5.536787 4.319790 1.786556 0.000000 9.229017 5.484407 6.786426 5.889769 4.098354 3.301377 2.224685 2.941474 2.674047 4.567556 1.101833 3.497936 2.804619 5.387642 6.819482 7.264707 3.977753 3.132089 4.840648 3.671205 2.428764 2.179689 5.258712 5.227375 4.525026 1.780874 1.786972 0.000000 11.789972 6.867801 7.544490 7.577812 4.988301 4.270332 2.215422 2.708470 5.006009 4.957001 2.783638 1.106959 3.500295 7.517355 9.039396 9.807687 2.781248 2.517959 4.957478 6.059785 4.808695 5.090343 4.864074 6.033562 4.876381 3.079587 2.596751 3.822909 0.000000 11.004299 6.210783 6.580765 7.249980 4.358939 4.206290 2.214154 2.765887 5.212890 5.064744 3.491890 1.106458 2.758384 6.808950 8.294088 9.051765 2.356628 3.207997 4.098525 6.203959 5.392965 5.157492 4.793711 6.048765 5.364051 3.719929 3.814350 4.383284 1.790772 0.000000 11.403436 7.105085 7.742082 8.059067 5.260682 4.912165 2.204693 3.478305 5.456123 5.990749 2.720086 1.105842 2.774678 7.335120 8.856804 9.386323 3.611570 3.746027 5.310975 6.542255 5.436641 5.170294 5.994539 6.974421 6.106042 2.442299 3.096625 3.733950 1.788063 1.788470 0.000000 8.566150 4.463892 4.879272 5.781800 2.884000 3.461897 2.207193 2.840413 4.209447 4.788062 3.514882 2.788245 1.105316 4.561580 6.010350 6.612195 2.768758 3.870270 2.903067 5.033956 4.833668 3.791418 4.809813 5.449489 5.442258 3.801540 4.380840 3.835142 3.803717 2.568240 3.161980 0.000000 7.641973 4.050220 4.979968 5.117324 2.718086 3.048462 2.213309 2.924132 3.107102 4.598033 2.817889 3.503044 1.103045 3.685777 5.180736 5.617506 3.449746 3.865431 3.329736 3.905829 3.752611 2.344586 5.019741 5.107871 5.146184 3.181718 3.835207 2.633623 4.382859 3.794035 3.787469 1.776620 0.000000 9.132107 5.692786 6.391759 6.833226 4.159346 4.337888 2.189519 3.555034 4.575117 5.803078 2.769533 2.729803 1.107331 5.372112 6.824438 7.121357 3.889720 4.346463 4.472395 5.519534 4.949101 3.880518 6.036884 6.514959 6.221436 2.560644 3.792239 3.121846 3.763112 3.058153 2.521450 1.791314 1.793145 0.000000 4.736363 2.431268 2.986247 3.738217 2.908881 4.146132 5.103854 4.999340 4.186485 5.248348 5.824148 6.346905 4.046045 1.101461 2.230357 2.842463 5.205584 6.002115 3.436234 4.165809 5.254601 3.677619 5.642606 5.119413 6.156922 6.332964 6.706986 5.341725 7.183673 6.275009 6.801839 3.858523 3.201748 4.708784 0.000000 4.736530 2.438340 3.752580 2.969599 3.032203 3.694302 5.074168 4.845515 3.116191 4.728888 5.380225 6.547853 4.391178 1.101733 2.226587 2.850888 5.377470 5.639887 3.928344 2.824451 4.110371 2.624921 5.442814 4.466847 5.438475 6.010965 6.135156 4.626306 7.217607 6.742622 7.047702 4.603176 3.357658 5.107849 1.819114 0.000000 3.094318 2.969879 2.895579 3.657385 4.553524 5.759852 7.412259 6.953983 5.773050 6.344922 8.129216 8.656804 6.522525 2.174190 1.104824 2.176576 7.052905 7.852289 4.888961 5.285248 6.846127 5.563613 6.693750 5.789588 7.306511 8.754825 8.893608 7.554848 9.397660 8.492558 9.230853 6.228912 5.694346 7.252224 2.556758 3.121336 0.000000 3.089643 2.988820 3.682800 2.902897 4.637692 5.455240 7.390635 6.849230 5.067720 5.941021 7.819427 8.801242 6.734026 2.175646 1.104593 2.177729 7.182942 7.587854 5.247746 4.333186 6.031140 4.941954 6.540883 5.246149 6.733240 8.523148 8.476501 7.071848 9.423190 8.837358 9.406657 6.704715 5.776759 7.506127 3.125585 2.545592 1.785332 0.000000 2.544006 4.599545 5.413130 4.920873 5.625192 6.406807 7.533141 7.512688 5.699955 7.361806 7.693777 8.968674 6.585222 2.806497 2.210154 1.101263 8.013578 8.323853 6.388761 5.253175 6.574498 5.090244 8.060537 6.936484 8.058325 8.112284 8.529599 6.846365 9.735622 9.147594 9.297020 6.760534 5.519074 7.027262 3.250506 2.713015 3.113037 2.545054 0.000000 2.544285 4.587794 4.903469 5.405688 5.558726 6.675421 7.561709 7.614775 6.347877 7.697832 8.020249 8.832145 6.373878 2.808871 2.209033 1.101158 7.900250 8.573699 6.096437 6.075619 7.343608 5.709491 8.188450 7.362321 8.551804 8.367184 8.956719 7.358309 9.717191 8.816926 9.124684 6.289653 5.439891 6.760769 2.706077 3.271013 2.538160 3.112736 1.809377 0.000000 0.6404547 0.1136730 0.1052856 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= 211 211 211 211 211 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10878 NPrTT= 52073 LenC2= 9949 LenP2D= 31001. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 2.88D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 209 209 209 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1048.29831247384 -1048.37933290451 -0.081020430678 -1048.86799733352 -0.488664429004 -1048.92971820705 -0.061720873533 -1049.02523804556 -0.095519838506 -1049.02733845173 -0.002100406176 -1049.02757224272 -0.000233790982 -1049.02777328555 -0.000201042832 -1049.02778124081 -0.000007955265 -1049.02778147679 -0.000000235983 -1049.02778154988 -0.000000073082 -1049.02778155100 -0.000000001127 -1049.02778155122 -0.000000000220 -1049.02778155123 -0.000000000007 -1049.02778155 14 1.037772678264e+03 -5.230629872090e+03 1.756350833446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086539. IVT= 162501 IEndB= 162501 NGot= 402653184 MDV= 122746653 LenX= 122746653 LenY= 122699123 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.48551672e+00 -1.41809039e+00 -6.00112965e-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 29 30 31 32 33 34 35 36 37 38 39 40 35 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024483899 0.003043854 0.004403305 0.038283165 -0.114799028 -0.028629879 -0.059087195 0.118004198 -0.134105893 -0.009825937 0.057603345 0.168354161 0.040013160 -0.026601482 -0.012127280 -0.007787140 0.008792993 0.003690687 -0.027578844 -0.008863016 0.006832200 0.008900557 -0.005801754 -0.004713093 0.018428948 0.006570287 0.017838351 0.013105360 0.009727079 -0.003657340 0.003805749 0.003752633 0.001159679 0.002970179 0.009872761 -0.001754554 0.008459340 -0.020550728 0.003437543 -0.022379248 -0.045652444 -0.005295974 -0.001777406 0.009969276 0.001317847 0.015271759 -0.004457723 -0.002760692 -0.001581474 0.000090355 -0.008082649 0.001323684 0.007335111 0.002601916 -0.005834235 0.001670971 -0.000079922 -0.006741539 -0.000499090 -0.001993617 0.008521025 -0.001469911 0.000722285 -0.002552368 -0.003533296 0.000575976 -0.000176960 -0.000399577 -0.005988578 -0.005780934 -0.000337903 0.002811547 0.005916395 0.003678188 0.001618583 0.001651119 -0.006462952 -0.000188640 0.006842709 0.004376697 0.000675732 -0.003986483 0.003094544 0.004132939 0.007452802 0.003043667 -0.002469048 -0.003577899 -0.000168252 -0.006101198 0.000668987 -0.004935056 0.003582741 -0.004870082 0.001802100 -0.003309708 -0.004627071 0.006303070 0.000142541 0.005116269 -0.007904910 0.000883659 0.002360135 -0.002479656 -0.005856140 0.004802398 -0.001537147 0.002855308 -0.002238057 0.003319325 -0.004333807 -0.000709735 0.000989256 0.005533306 0.001620352 -0.004137996 0.003432052 0.000082415 -0.002447789 -0.005154344 0.168354161 0.027783971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.11805030119 -1049.11805736721 -0.000007066022 -1049.11805623158 0.000001135631 -1049.11805744268 -0.000001211098 -1049.11805747529 -0.000000032612 -1049.11805747662 -0.000000001331 -1049.11805747838 -0.000000001754 -1049.11805747845 -0.000000000072 -1049.11805747840 0.000000000051 -1049.11805748 9 1.035814813200e+03 -5.119026018021e+03 1.702022675800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086539. IVT= 162501 IEndB= 162501 NGot= 402653184 MDV= 122746653 LenX= 122746653 LenY= 122699123 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= 23653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.298404 -18.768818 -18.767207 -14.040600 -9.969864 -9.967909 -9.966446 -9.935382 -9.923981 -9.911444 -9.896162 -9.890688 -9.888507 -9.887276 -9.883832 -7.889635 -5.909513 -5.908179 -5.906423 -0.974595 -0.880752 -0.842764 -0.778625 -0.751884 -0.737484 -0.711207 -0.665336 -0.639348 -0.622498 -0.619032 -0.617461 -0.595892 -0.561626 -0.524946 -0.489812 -0.467592 -0.464596 -0.443002 -0.436454 -0.417780 -0.414103 -0.412599 -0.399557 -0.398694 -0.386465 -0.379236 -0.370484 -0.368083 -0.356289 -0.349771 -0.346863 -0.343419 -0.335802 -0.333357 -0.325856 -0.324104 -0.320047 -0.310379 -0.287915 -0.284761 -0.279273 -0.262305 -0.251404 -0.247583 -0.244809 -0.243774 -0.239987 -0.223307 -0.100859 -0.065792 -0.037156 -0.011730 0.003669 0.035847 0.038347 0.039844 0.045963 0.069969 0.073426 0.087587 0.096184 0.099748 0.103013 0.109588 0.112253 0.118258 0.120534 0.125741 0.127256 0.133206 0.140729 0.149905 0.151231 0.153512 0.157001 0.165002 0.171078 0.171256 0.173115 0.178044 0.183215 0.190641 0.199242 0.202725 0.211329 0.216891 0.225088 0.227979 0.239722 0.243487 0.248907 0.262301 0.269661 0.275881 0.277029 0.287095 0.291485 0.295379 0.296352 0.315231 0.331534 0.333871 0.341525 0.353448 0.360222 0.365232 0.380036 0.385464 0.389386 0.396464 0.401275 0.412425 0.413658 0.430251 0.441828 0.455568 0.459409 0.469382 0.473906 0.487253 0.497361 0.501289 0.519656 0.526627 0.550981 0.566225 0.588432 0.606935 0.628509 0.644676 0.674249 0.694634 0.727041 0.749301 0.756626 0.776059 0.792470 0.833500 0.847222 0.857414 0.894555 0.910964 0.924833 0.947685 0.950185 0.957363 0.975543 0.987450 1.000408 1.006665 1.026678 1.037098 1.053304 1.060160 1.076382 1.087328 1.094771 1.109883 1.117158 1.131452 1.142628 1.163374 1.174141 1.182707 1.197904 1.207894 1.240576 1.245766 1.253951 1.280328 1.305316 1.326576 1.367063 1.403749 1.417445 1.469259 1.564905 5.083758 5.112194 5.178543 6.419116 7.350863 22.456525 22.473279 22.552195 22.561036 22.620977 22.626662 22.639336 22.641958 22.651231 22.674042 22.690952 31.458702 41.418976 41.435974 191.562296 121.098183 29.119102 29.119315 22.047402 15.958918 15.961720 15.955005 15.957085 15.961514 15.957034 15.955479 15.955571 15.956408 15.956422 15.956465 18.406881 17.469263 17.474501 17.476939 2.557347 2.846858 1.837016 1.175282 1.402248 1.136860 1.514085 1.641523 1.311773 1.380791 1.334800 1.357147 2.074221 1.497249 1.566685 1.321405 1.005239 1.538443 1.565132 1.556412 1.104961 1.168339 1.111877 1.049476 1.212333 2.090934 1.066642 1.285694 1.132679 1.105350 1.061809 1.092078 1.195578 1.071392 1.104700 1.133828 1.113813 1.106189 1.250953 1.302086 1.306321 1.382880 1.946310 1.149740 0.818824 2.165050 1.718692 2.336042 1.959115 2.941057 1.860864 2.879889 2.394176 2.633433 0.528643 1.030507 0.378595 0.607437 1.204386 1.091834 1.027376 1.092996 1.239356 1.167413 1.237534 1.078619 1.189142 1.072471 1.088156 1.150802 1.176688 1.154733 1.063937 1.118493 1.034329 1.131721 1.220066 1.115438 1.382674 1.257156 1.033741 1.014731 1.213847 1.280063 1.220579 1.296204 1.636585 1.437555 1.528887 1.482692 1.557413 1.764180 1.296885 1.196125 1.452315 1.343002 1.277740 1.323729 1.473633 1.485861 1.460724 1.279602 1.737762 1.729649 1.870024 1.797541 2.004700 1.591856 1.450442 1.863971 2.385917 2.031359 2.057788 2.459106 2.302423 1.715601 1.813033 1.248942 1.908387 1.569100 1.787882 2.061871 1.924714 2.240685 2.236561 2.110681 2.391430 2.303987 2.001084 2.436845 2.433062 2.189900 2.426384 2.551946 2.707766 2.428726 2.829880 2.512277 2.700811 2.955306 2.820499 2.984955 2.965984 3.008852 2.984798 2.928409 3.142365 3.069652 3.087085 2.977123 2.903852 2.730461 2.782453 2.781754 2.578104 2.797757 2.707119 2.657067 2.716212 2.781085 2.650888 2.700552 2.672537 2.756464 2.769977 2.818709 2.743201 2.912780 2.771503 2.913343 2.944270 2.737161 2.806558 3.116420 4.345342 3.631389 3.384939 4.522458 13.863300 13.864855 13.783742 3.646014 29.178526 57.406319 57.417525 57.396901 57.408500 57.384340 57.382563 57.396174 57.398864 57.395642 57.389336 57.379234 80.071797 105.856209 105.854567 495.323157 1.035814813200D+03 PT7979.600S 2017-06-28T10:36:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.024071 1.138142 -0.556682 -0.565837 -0.680326 0.358002 0.336142 -0.510316 -0.734651 -0.713588 -0.751573 -0.739621 -0.693618 -0.586020 -0.292702 -0.712662 0.195999 0.222267 0.309259 0.266509 0.215878 0.224356 0.218413 0.253124 0.214425 0.214969 0.210083 0.245851 0.216435 0.208931 0.219340 0.184149 0.235551 0.205607 0.246859 0.270512 0.267660 0.269073 0.283404 0.282586 0.00000 -9.96791 -9.96645 -9.93538 -9.92398 -9.91144 -9.89616 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0.53756 -0.52086 -1.04467 -0.23992 0.03199 -0.54258 0.13882 -0.32100 -0.35349 0.43087 -0.78745 -0.29561 -0.35894 -0.18621 0.13022 -0.11076 -0.00508 -0.24153 -0.27000 -0.12692 -0.30144 0.08344 0.05475 0.17305 0.03691 -0.47348 -0.05575 -0.18474 0.09530 0.05363 0.04605 0.10730 0.04671 -0.24893 -0.15774 0.20066 0.16626 -0.28116 -0.21787 0.10264 -0.32639 0.11322 -0.80602 -1.18353 0.45056 0.08553 -0.72976 -0.18508 -0.52300 -0.14159 -0.10251 0.04600 0.17698 -0.44820 1.20900 -1.75682 0.26216 -0.14434 -0.22723 -0.06284 -0.45022 -0.68786 -0.96121 0.19838 -0.17453 0.36710 0.00011 0.02409 0.07191 0.37797 0.19754 0.22372 0.27846 0.08350 -0.09615 -0.30185 0.17256 0.05259 0.03870 0.02285 -0.13590 -0.01419 -0.15248 0.02345 -0.10721 -0.00435 -0.12453 -0.02751 0.02696 -0.02767 0.00136 -0.00217 0.00255 0.00252 0.00105 -0.01252 0.03235 -0.00017 0.00123 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.21427 0.76928 0.93029 1.35459 1.36413 0.18412 0.55779 0.55970 0.02419 0.02380 0.02579 0.74109 1.22730 0.97851 1.00483 1.15194 0.57795 1.79635 1.79675 1.79659 0.21038 0.20935 0.20821 0.67813 0.69397 0.70395 0.51761 0.43178 0.28650 1.13287 0.85891 0.97871 1.01937 1.17667 1.23567 0.84567 0.48750 0.51060 0.30768 1.13286 0.85893 0.97662 1.02376 1.19813 0.99455 1.06771 0.49224 0.37765 0.42575 1.15986 0.83036 0.85967 0.93370 0.81455 1.12374 0.95420 0.20015 0.48870 0.20162 1.17451 0.81394 0.73653 0.50045 0.79387 0.87050 0.84058 -0.00816 -0.01926 0.01503 1.17442 0.81404 0.72689 0.48208 0.85428 0.84124 0.85094 -0.03334 0.02259 -0.03563 1.17437 0.81404 0.72418 0.66727 0.85041 0.87769 0.90442 0.13051 0.08881 0.20400 1.17422 0.81426 0.72160 0.71957 0.92990 0.92895 0.86156 0.24846 0.21683 0.13834 1.17425 0.81423 0.72272 0.71700 0.94127 0.85250 0.91508 0.24731 0.12250 0.20974 1.17427 0.81425 0.72440 0.70850 0.91501 0.91546 0.86976 0.23049 0.22630 0.14528 1.17429 0.81423 0.72525 0.70866 0.88061 0.91443 0.89852 0.17076 0.22989 0.20411 1.17427 0.81424 0.72540 0.70394 0.89564 0.88858 0.91447 0.15701 0.17393 0.23756 1.17442 0.81402 0.73204 0.74928 0.88042 0.81465 0.92233 0.09279 0.15802 0.22116 1.17425 0.81425 0.72487 0.61751 0.82602 0.90109 0.95006 0.03200 0.09299 0.14067 1.17447 0.81417 0.72690 0.81399 0.69970 0.92122 0.95881 0.11925 0.17976 0.27115 0.51317 0.29116 0.51109 0.28073 0.49098 0.19995 0.50684 0.23627 0.51031 0.26426 0.51249 0.27698 0.51027 0.28161 0.50441 0.22056 0.51004 0.27583 0.51093 0.27798 0.51143 0.28158 0.51586 0.25266 0.51130 0.27696 0.51154 0.27689 0.51093 0.27402 0.51132 0.28241 0.51276 0.27183 0.51116 0.28817 0.50423 0.21996 0.50633 0.22448 0.50571 0.22850 0.50610 0.22963 0.51038 0.20929 0.51020 0.20771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.007961 0.988848 -0.553639 -0.548194 -0.566565 0.282009 0.302497 -0.435698 -0.753691 -0.716610 -0.723714 -0.720750 -0.685054 -0.559134 -0.273720 -0.679411 0.195667 0.208180 0.309069 0.256886 0.225434 0.210525 0.208122 0.275033 0.214125 0.211089 0.206989 0.231479 0.211741 0.211569 0.215049 0.206267 0.215409 0.200676 0.275806 0.269185 0.265784 0.264275 0.280337 0.282091 0.00000 1.97786748e+00 -1.25076012e+00 7.16260316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0272 -3.1791 1.8206 6.2205 -133.5192 -124.9009 -124.0560 8.5216 -4.4552 1.9776 -6.0272 2.5911 3.4361 8.5216 -4.4552 1.9776 326.6217 -4.2202 44.7602 85.1834 19.3220 4.1241 84.9478 -0.2720 11.5812 -9.2099 -9063.0714 -1577.1857 -882.9878 -271.5252 334.6776 -83.7532 125.1784 154.0253 148.7539 -1682.0247 -1585.9333 -406.6094 81.2230 77.9079 -7.5942 0 -1049.1180575 4.067E-9 6.919E-6 -4.4810681,1.9264311,2.5546369,6.3356101,-3.312338,1.4702724 C01 [X(C11H24Br1N1O2S1)] 1.9778675 -1.2507601 0.7162603 @ 0.000003606 0.000001962 0.000002564 -0.000005345 -0.000027169 -0.000043522 0.000005465 -0.000002871 0.000023958 -0.000001141 0.000028088 0.000020041 0.000009256 0.000008835 0.000008811 -0.000013466 -0.000011843 -0.000011410 0.000003887 0.000000118 0.000004427 0.000006746 -0.000004586 -0.000001911 0.000001963 -0.000003374 0.000000840 0.000007116 0.000006677 -0.000001416 -0.000002023 -0.000001018 -0.000006056 -0.000001209 -0.000001199 -0.000002971 -0.000002599 0.000003611 0.000000697 -0.000000757 0.000003038 0.000000361 0.000002547 0.000000810 0.000000793 -0.000001770 0.000002178 0.000003690 -0.000004189 -0.000000891 -0.000000378 0.000000834 0.000001308 -0.000001592 -0.000003081 -0.000003429 0.000002290 -0.000000473 0.000002225 -0.000001429 0.000000791 0.000000790 0.000000414 0.000002127 0.000001366 -0.000000938 -0.000000837 -0.000001131 -0.000000334 -0.000000412 -0.000000712 0.000000241 0.000000132 -0.000002426 -0.000001343 0.000000218 -0.000000148 -0.000000432 0.000000280 -0.000000586 -0.000001371 -0.000000082 0.000000743 0.000001821 -0.000002106 -0.000001836 -0.000001402 -0.000000572 -0.000001870 -0.000001566 -0.000001269 -0.000001777 -0.000001372 0.000000442 -0.000000915 -0.000002115 0.000000630 0.000001239 0.000000880 -0.000002258 -0.000000861 -0.000000951 -0.000001143 0.000003317 -0.000002809 -0.000000237 -0.000004717 0.000001619 -0.000001463 0.000000329 0.000003719 0.000001667 0.000003804 0.000001308 -0.000001026 0.000002555 0.000003024 -0.000000250 0.000000367 0.000003823 290.0921999999998 AuxInfo=1/0/N:11,12,13,9,10,15,16,14,8,7,6,1,5,3,4,2/E:(1,2,3)(4,5)(14,15)/CRV:14.1,15.1/rA:40BrSO1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s6s7;s6;s6;s7;s7;s7;s2;s14;s1s15;s8;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000099367 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C11H24BrNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.0921999999998 0 1 AuxInfo=1/0/N:11,12,13,9,10,15,16,14,8,7,6,1,5,3,4,2/E:(1,2,3)(4,5)(14,15)/CRV:14.1,15.1/rA:40BrSO1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s6s7;s6;s6;s7;s7;s7;s2;s14;s1s15;s8;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7023.inp" -scrdir="/scratch/" chk=000099367-Freq.chk nprocshared=4 mem=3GB #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 000099367 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 79 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000250 0.000078 0.082810 0.024723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.589483e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1332.0704629944 217 487 217 68 68 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0921999999998 AuxInfo=1/0/N:11,12,13,9,10,15,16,14,8,7,6,1,5,3,4,2/E:(1,2,3)(4,5)(14,15)/CRV:14.1,15.1/rA:40BrSO1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s6s7;s6;s6;s7;s7;s7;s2;s14;s1s15;s8;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.745892 0.000000 5.982169 1.631622 0.000000 5.981820 1.635839 2.836606 0.000000 7.219409 1.890622 2.797237 2.977474 0.000000 8.218871 2.939664 4.084964 3.323222 1.512639 0.000000 9.638930 5.090710 5.966460 5.907609 3.270065 2.775456 0.000000 9.432843 4.251454 5.122520 4.869365 2.443043 1.574574 1.567744 0.000000 7.756446 3.337099 4.832993 3.321856 2.489013 1.544307 3.279974 2.624007 0.000000 8.920307 3.391003 4.328332 3.252846 2.541538 1.558392 4.024741 2.523051 2.535990 0.000000 10.011728 5.907803 7.044869 6.450732 4.276974 3.467061 1.555210 2.589214 3.304020 4.665590 0.000000 11.002065 6.322243 6.949262 7.216325 4.438912 4.005115 1.558890 2.493601 4.743147 4.967727 2.508521 0.000000 8.631739 4.692900 5.431372 5.814929 3.074737 3.275182 1.550637 2.606986 3.676951 4.737615 2.539904 2.519279 0.000000 4.334258 1.930854 2.881268 2.867937 2.925892 3.968229 5.430080 5.108021 3.789676 4.893764 6.003290 6.792677 4.614356 0.000000 2.941846 2.825076 3.335781 3.326784 4.303795 5.338044 6.964240 6.580505 5.086406 6.037522 7.498230 8.318614 6.118746 1.534897 0.000000 2.029008 4.220918 4.732131 4.733358 5.422161 6.413845 7.639094 7.528806 5.957004 7.304243 8.014087 9.006300 6.619083 2.502444 1.535543 0.000000 9.742394 4.357658 4.880177 5.147884 2.558688 2.167609 2.177672 1.112139 3.532299 2.750859 3.500676 2.545136 2.951377 5.423844 6.849713 7.884609 0.000000 10.286251 5.043606 5.975298 5.381004 3.370315 2.150988 2.171278 1.110089 2.948201 2.560154 2.696104 2.761315 3.528057 5.999503 7.435220 8.410261 1.766912 0.000000 7.760074 2.323064 2.596781 3.507999 1.042783 2.120981 3.569547 2.642858 3.408988 2.740833 4.819463 4.426080 3.406593 3.606214 4.861110 6.045846 2.295405 3.558910 0.000000 7.154923 3.004851 4.594968 2.528815 2.832683 2.186548 4.351642 3.566470 1.104865 2.704248 4.387764 5.807020 4.606054 3.500597 4.560765 5.514354 4.343359 3.858901 3.758228 0.000000 8.705819 4.393635 5.866630 4.189589 3.445192 2.184152 3.410757 2.824017 1.103099 2.839561 3.039891 4.755206 4.161579 4.862579 6.122307 6.931341 3.850130 2.741454 4.262687 1.785192 0.000000 7.327808 3.532798 5.011909 3.822166 2.672999 2.200351 3.083956 2.953637 1.103104 3.506664 2.985698 4.638661 3.117438 3.429200 4.795924 5.428401 3.879085 3.480967 3.665795 1.798366 1.787403 0.000000 9.470579 3.756327 4.293452 3.862586 2.820356 2.209776 4.259237 2.704185 3.507351 1.106857 5.160029 4.912023 4.971275 5.426299 6.552599 7.879849 2.473265 2.765049 2.589900 3.749136 3.831073 4.372044 0.000000 8.302831 2.964557 3.941551 2.397241 2.800688 2.203027 4.921319 3.498662 2.796518 1.103511 5.498827 5.978419 5.432045 4.573449 5.500212 6.847040 3.720823 3.625706 3.077493 2.508094 3.244016 3.774223 1.796970 0.000000 9.734169 4.393320 5.419055 4.036148 3.495615 2.201300 4.245319 2.810738 2.769173 1.105327 4.597045 5.102687 5.229355 5.761560 6.908875 8.114236 3.216831 2.395080 3.760258 2.996063 2.624957 3.818350 1.788083 1.791512 0.000000 10.481756 6.750069 7.827663 7.400579 5.127993 4.493189 2.193806 3.540189 4.297420 5.746241 1.106495 2.702112 2.790439 6.633403 8.115486 8.469111 4.316515 3.691991 5.634164 5.356752 4.061603 3.800561 6.191100 6.576980 5.697067 0.000000 10.835530 6.470890 7.632284 6.821858 4.835854 3.746941 2.209428 2.795237 3.611095 4.638502 1.107003 2.780319 3.513704 6.783366 8.260179 8.869418 3.699669 2.438543 5.320051 4.658796 3.041921 3.583182 5.118606 5.536786 4.319790 1.786556 0.000000 9.229017 5.484407 6.786426 5.889769 4.098354 3.301377 2.224685 2.941473 2.674047 4.567556 1.101832 3.497936 2.804620 5.387642 6.819482 7.264707 3.977753 3.132089 4.840648 3.671205 2.428763 2.179688 5.258712 5.227375 4.525025 1.780874 1.786972 0.000000 11.789971 6.867800 7.544490 7.577813 4.988301 4.270332 2.215422 2.708470 5.006009 4.957000 2.783637 1.106959 3.500295 7.517354 9.039396 9.807687 2.781248 2.517959 4.957477 6.059785 4.808695 5.090343 4.864074 6.033561 4.876381 3.079586 2.596750 3.822908 0.000000 11.004298 6.210783 6.580765 7.249980 4.358938 4.206291 2.214153 2.765887 5.212890 5.064744 3.491890 1.106459 2.758384 6.808949 8.294088 9.051764 2.356629 3.207998 4.098524 6.203959 5.392965 5.157492 4.793712 6.048764 5.364052 3.719929 3.814350 4.383284 1.790772 0.000000 11.403435 7.105085 7.742082 8.059067 5.260682 4.912165 2.204693 3.478305 5.456123 5.990750 2.720086 1.105843 2.774678 7.335119 8.856804 9.386322 3.611570 3.746028 5.310975 6.542255 5.436641 5.170294 5.994539 6.974420 6.106043 2.442299 3.096626 3.733950 1.788063 1.788470 0.000000 8.566149 4.463892 4.879272 5.781801 2.884000 3.461898 2.207193 2.840412 4.209448 4.788062 3.514882 2.788245 1.105316 4.561579 6.010350 6.612195 2.768759 3.870270 2.903066 5.033956 4.833668 3.791418 4.809813 5.449488 5.442259 3.801541 4.380841 3.835143 3.803717 2.568240 3.161980 0.000000 7.641973 4.050220 4.979969 5.117324 2.718086 3.048463 2.213309 2.924131 3.107102 4.598033 2.817889 3.503044 1.103044 3.685776 5.180737 5.617506 3.449745 3.865431 3.329736 3.905829 3.752610 2.344586 5.019742 5.107870 5.146184 3.181718 3.835207 2.633623 4.382859 3.794035 3.787469 1.776620 0.000000 9.132107 5.692786 6.391759 6.833226 4.159346 4.337888 2.189519 3.555033 4.575117 5.803078 2.769532 2.729803 1.107331 5.372111 6.824438 7.121357 3.889720 4.346462 4.472395 5.519534 4.949100 3.880517 6.036884 6.514958 6.221436 2.560644 3.792240 3.121846 3.763112 3.058152 2.521450 1.791314 1.793145 0.000000 4.736363 2.431269 2.986247 3.738218 2.908881 4.146132 5.103855 4.999340 4.186484 5.248349 5.824148 6.346905 4.046044 1.101460 2.230357 2.842463 5.205584 6.002115 3.436235 4.165809 5.254600 3.677619 5.642607 5.119413 6.156922 6.332965 6.706986 5.341725 7.183673 6.275010 6.801839 3.858523 3.201749 4.708784 0.000000 4.736530 2.438340 3.752580 2.969599 3.032204 3.694302 5.074169 4.845515 3.116191 4.728889 5.380225 6.547853 4.391179 1.101733 2.226587 2.850887 5.377470 5.639887 3.928345 2.824452 4.110370 2.624922 5.442815 4.466847 5.438476 6.010965 6.135156 4.626306 7.217607 6.742623 7.047702 4.603177 3.357659 5.107849 1.819114 0.000000 3.094318 2.969880 2.895579 3.657385 4.553524 5.759852 7.412260 6.953982 5.773050 6.344922 8.129216 8.656804 6.522525 2.174191 1.104824 2.176576 7.052904 7.852289 4.888961 5.285249 6.846127 5.563614 6.693750 5.789588 7.306511 8.754826 8.893608 7.554848 9.397660 8.492558 9.230853 6.228912 5.694346 7.252224 2.556758 3.121336 0.000000 3.089643 2.988820 3.682801 2.902897 4.637692 5.455241 7.390635 6.849229 5.067720 5.941021 7.819427 8.801242 6.734026 2.175646 1.104594 2.177728 7.182942 7.587854 5.247747 4.333186 6.031139 4.941955 6.540883 5.246149 6.733240 8.523148 8.476501 7.071848 9.423190 8.837358 9.406657 6.704715 5.776759 7.506127 3.125585 2.545591 1.785332 0.000000 2.544005 4.599545 5.413130 4.920872 5.625192 6.406808 7.533142 7.512687 5.699955 7.361806 7.693777 8.968674 6.585222 2.806498 2.210153 1.101263 8.013578 8.323852 6.388761 5.253176 6.574498 5.090245 8.060537 6.936484 8.058325 8.112285 8.529599 6.846365 9.735622 9.147594 9.297020 6.760534 5.519074 7.027262 3.250505 2.713014 3.113037 2.545053 0.000000 2.544285 4.587795 4.903469 5.405688 5.558726 6.675421 7.561709 7.614775 6.347876 7.697832 8.020249 8.832144 6.373877 2.808871 2.209033 1.101157 7.900250 8.573699 6.096437 6.075619 7.343607 5.709491 8.188450 7.362321 8.551804 8.367184 8.956719 7.358309 9.717191 8.816926 9.124683 6.289653 5.439891 6.760769 2.706077 3.271013 2.538161 3.112736 1.809377 0.000000 C11H24BrNO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0921999999998 AuxInfo=1/0/N:11,12,13,9,10,15,16,14,8,7,6,1,5,3,4,2/E:(1,2,3)(4,5)(14,15)/CRV:14.1,15.1/rA:40BrSO1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s6s7;s6;s6;s7;s7;s7;s2;s14;s1s15;s8;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6404547 0.1136731 0.1052856 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= 10878 NPrTT= 52073 LenC2= 9949 LenP2D= 31001. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 2.88D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 209 209 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1048.36605799676 -1048.08730344041 0.278754556343 -1048.18477970817 -0.097476267752 -1048.20939500105 -0.024615292886 -1049.08789256850 -0.878497567448 -1049.02599575006 0.061896818436 -1049.00131142971 0.024684320353 -1049.11284726155 -0.111535831840 -1049.11798798466 -0.005140723105 -1049.11807806905 -0.000090084395 -1049.11809603386 -0.000017964807 -1049.11810023028 -0.000004196426 -1049.11810041045 -0.000000180169 -1049.11810047315 -0.000000062694 -1049.11810047543 -0.000000002283 -1049.11810047560 -0.000000000172 -1049.11810047560 0.000000000005 -1049.11810048 17 1.035814468133e+03 -5.119025605335e+03 1.702022573732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285086903. IVT= 162865 IEndB= 162865 NGot= 402653184 MDV= 122746289 LenX= 122746289 LenY= 122698759 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652563 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284935878. 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.45D+02 8.80D+00. AX will form 123 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.97D+02 2.94D+00. 120 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.29D-01 1.65D-01. 120 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 4.70D-05 1.09D-03. 54 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 4.10D-09 7.41D-06. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 4.94D-13 6.40D-08. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.80D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 544 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.869 -4.862 156.040 1.893 0.203 144.737 375.260 -26.981 280.414 1.550 7.630 310.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2914.600S 2017-06-28T10:48:40.000+02:00 -88.29840 -18.76881 -18.76721 -14.04060 -9.96986 -9.96793 -9.96644 -9.93538 -9.92398 -9.91147 -9.89619 -9.89070 -9.88852 -9.88727 -9.88383 -7.88963 -5.90951 -5.90818 -5.90642 -0.97459 -0.88075 -0.84277 -0.77862 -0.75189 -0.73748 -0.71122 -0.66533 -0.63935 -0.62251 -0.61903 -0.61746 -0.59589 -0.56163 -0.52495 -0.48981 -0.46759 -0.46460 -0.44300 -0.43646 -0.41780 -0.41411 -0.41260 -0.39956 -0.39870 -0.38646 -0.37923 -0.37048 -0.36808 -0.35629 -0.34977 -0.34686 -0.34342 -0.33580 -0.33336 -0.32586 -0.32410 -0.32004 -0.31038 -0.28791 -0.28476 -0.27927 -0.26231 -0.25140 -0.24758 -0.24481 -0.24377 -0.23998 -0.22331 -0.10086 -0.06579 -0.03716 -0.01173 0.00369 0.03584 0.03835 0.03984 0.04597 0.06996 0.07342 0.08758 0.09618 0.09974 0.10301 0.10958 0.11225 0.11826 0.12053 0.12574 0.12725 0.13321 0.14073 0.14991 0.15123 0.15354 0.15701 0.16501 0.17107 0.17125 0.17311 0.17805 0.18321 0.19064 0.19923 0.20272 0.21133 0.21688 0.22508 0.22798 0.23972 0.24349 0.24891 0.26229 0.26968 0.27588 0.27703 0.28710 0.29148 0.29538 0.29636 0.31523 0.33152 0.33387 0.34150 0.35345 0.36020 0.36522 0.38004 0.38546 0.38939 0.39645 0.40128 0.41243 0.41365 0.43026 0.44181 0.45555 0.45940 0.46935 0.47383 0.48724 0.49738 0.50119 0.51962 0.52659 0.55095 0.56619 0.58841 0.60693 0.62849 0.64468 0.67428 0.69462 0.72705 0.74930 0.75664 0.77605 0.79242 0.83348 0.84720 0.85740 0.89456 0.91096 0.92483 0.94765 0.95018 0.95736 0.97555 0.98746 1.00041 1.00667 1.02668 1.03710 1.05331 1.06016 1.07638 1.08731 1.09478 1.10989 1.11715 1.13145 1.14263 1.16337 1.17414 1.18271 1.19789 1.20789 1.24056 1.24576 1.25396 1.28034 1.30531 1.32661 1.36707 1.40373 1.41743 1.46925 1.56489 5.08376 5.11219 5.17855 6.41912 7.35087 22.45652 22.47326 22.55219 22.56102 22.62098 22.62666 22.63932 22.64195 22.65123 22.67403 22.69095 31.45871 41.41898 41.43598 191.56230 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.007978 0.988814 -0.553606 -0.548207 -0.566360 0.280953 0.302084 -0.434862 -0.753717 -0.716449 -0.723522 -0.720707 -0.685047 -0.559026 -0.273703 -0.679345 0.195610 0.208082 0.309074 0.256937 0.225517 0.210619 0.208108 0.275043 0.214108 0.211081 0.206957 0.231453 0.211741 0.211569 0.215061 0.206285 0.215424 0.200663 0.275771 0.269151 0.265776 0.264252 0.280320 0.282073 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 Br S O O N C C C C C C C C C C C -0.007978 0.988814 -0.553606 -0.548207 -0.257286 0.280953 0.302084 -0.031169 -0.060643 -0.019189 -0.074031 -0.082336 -0.062675 -0.014104 0.256325 -0.116952 0.00000 1.80801082e+00 -1.59655543e+00 4.14159540e-01 2.48868518e+02 -4.86162257e+00 1.56039977e+02 1.89314161e+00 2.03177193e-01 1.44737003e+02 -14.4096 -1.3867 -0.0016 -0.0015 -0.0009 4.6733 15.6561 24.2149 27.9053 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7367 23.9323 27.7996 49.9807 59.3670 73.0268 88.2590 101.2097 138.1531 153.0480 165.3221 196.0899 203.9968 208.7979 215.9613 233.6694 248.9177 256.9623 263.4784 280.8489 288.0465 305.1372 327.2059 334.3338 351.4741 362.9186 400.2003 404.4032 418.7353 424.8779 485.5013 492.0637 555.3903 585.7613 656.5518 727.5976 760.5873 765.4731 804.9558 811.1595 825.5017 845.7449 864.8912 907.3367 914.2213 924.4286 929.7441 939.9984 947.4622 980.5280 1004.8301 1011.2062 1025.9745 1027.2050 1033.1371 1053.0652 1085.7631 1125.4347 1142.3755 1205.5977 1208.5489 1211.0567 1228.2540 1240.3547 1253.4946 1253.6468 1292.1800 1302.6123 1323.8415 1337.3848 1359.0256 1371.1475 1377.7566 1380.3006 1399.5841 1404.3135 1410.9882 1445.1769 1451.0862 1455.0472 1457.4548 1459.9908 1468.2994 1476.5976 1479.4383 1482.1153 1483.1720 1487.4285 1497.1913 1505.6356 2944.4883 2965.5073 2973.1303 2974.3151 2978.4473 2991.5671 3005.2169 3019.8970 3046.9604 3051.4773 3058.3137 3063.2280 3063.7559 3069.3128 3071.3876 3082.1505 3086.2325 3087.6466 3093.5465 3099.7445 3101.7019 3132.1142 3142.2673 3314.8520 4.2564 4.0016 3.6028 2.5427 3.1100 6.1077 4.3257 2.7965 4.9980 1.8530 3.8826 2.1047 5.0094 2.4527 2.2993 1.2934 1.2182 2.0719 1.4077 1.9440 3.4717 3.0503 1.7328 1.5806 3.1527 2.7801 2.4096 2.3168 2.6905 2.3029 2.7057 3.7504 6.1368 3.3704 4.8443 3.8161 3.4935 1.1108 12.9997 1.3790 1.8800 1.8542 2.1680 3.1386 1.8356 1.7745 1.5847 1.2452 1.7679 1.7007 1.4176 1.3333 4.1685 1.4432 1.4352 3.4326 1.1004 1.5275 2.2348 1.7020 1.7035 1.9625 2.2852 1.3870 1.8501 1.6514 1.0988 1.3785 1.4391 1.3258 1.3357 1.2111 1.2017 1.2144 1.2100 1.2122 1.1070 1.0732 1.0933 1.0559 1.0470 1.0490 1.0527 1.0547 1.0568 1.0578 1.0858 1.0595 1.0563 1.0523 1.0604 1.0349 1.0368 1.0361 1.0382 1.0358 1.0983 1.0598 1.0561 1.0553 1.0995 1.0992 1.0995 1.0992 1.0985 1.1049 1.1004 1.0980 1.1001 1.0986 1.0959 1.1115 1.1103 1.0737 0.0005 0.0014 0.0016 0.0037 0.0065 0.0192 0.0199 0.0169 0.0562 0.0256 0.0625 0.0477 0.1228 0.0630 0.0632 0.0416 0.0445 0.0806 0.0576 0.0903 0.1697 0.1673 0.1093 0.1041 0.2295 0.2157 0.2274 0.2232 0.2779 0.2449 0.3758 0.5350 1.1153 0.6814 1.2303 1.1903 1.1907 0.3835 4.9628 0.5346 0.7548 0.7814 0.9555 1.5224 0.9039 0.8935 0.8071 0.6483 0.9350 0.9634 0.8433 0.8033 2.5853 0.8972 0.9025 2.2428 0.7643 1.1399 1.7183 1.4575 1.4659 1.6958 2.0312 1.2573 1.7127 1.5292 1.0809 1.3781 1.4860 1.3971 1.4535 1.3415 1.3440 1.3632 1.3965 1.4085 1.2986 1.3206 1.3563 1.3172 1.3103 1.3174 1.3372 1.3549 1.3628 1.3690 1.4073 1.3811 1.3951 1.4055 5.4168 5.3620 5.3998 5.4006 5.4265 5.4618 5.8442 5.6944 5.7766 5.7898 6.0592 6.0771 6.0808 6.1008 6.1055 6.1843 6.1755 6.1674 6.2028 6.2193 6.2120 6.4246 6.4589 6.9513 0.6080 1.9236 1.7670 0.3310 1.8431 0.8016 0.5845 0.4193 0.5772 1.0792 3.5879 1.5386 9.2472 1.6945 0.3681 1.0263 1.5219 3.5551 0.3780 0.2836 25.2173 21.8040 3.6774 4.8088 7.4491 6.8108 7.5056 2.6849 6.4441 12.0816 16.2542 57.5868 4.4294 10.4676 41.8222 4.8190 3.4742 9.9089 68.7731 6.2207 84.9389 12.1538 2.9715 24.7691 15.5226 8.6267 1.3854 0.3096 3.0293 15.4950 21.1195 1.8273 2.4896 2.0620 0.8440 14.1423 3.2011 5.2101 11.1782 5.2599 4.1615 30.7604 50.8349 10.3541 35.5652 14.6543 0.4437 6.5531 10.4000 36.3991 6.5758 14.9142 28.4821 32.5981 13.1466 14.1750 5.3061 1.4910 3.8214 0.5116 4.6258 0.8568 4.6203 5.2820 17.4966 17.9928 10.9813 35.0524 7.8523 21.9114 28.6625 36.7635 39.6100 39.7076 21.6197 14.0973 19.8871 1.0262 4.3871 20.7054 3.9783 43.6800 13.7151 28.7446 109.6139 0.4537 26.8686 27.9252 13.7353 21.6228 49.0662 4.6452 5.7100 12.0050 35 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 0.10 0.00 -0.01 -0.09 0.08 0.05 -0.09 -0.07 -0.07 -0.06 0.02 0.00 -0.03 -0.04 -0.02 0.03 0.02 0.02 0.03 -0.01 0.01 0.08 -0.10 -0.07 -0.01 -0.07 -0.03 0.10 -0.05 -0.03 0.02 0.07 0.07 0.10 0.07 0.03 -0.06 0.00 -0.03 -0.22 0.01 0.00 -0.06 0.00 -0.02 -0.16 0.04 0.05 0.10 -0.04 0.00 0.13 0.06 0.03 0.00 -0.12 -0.10 -0.03 -0.13 -0.09 0.02 -0.08 -0.07 -0.07 -0.03 0.01 0.13 -0.09 -0.05 0.07 -0.11 -0.05 0.14 -0.02 -0.02 0.00 -0.09 -0.04 0.09 -0.09 -0.08 -0.03 0.04 0.06 0.17 0.12 0.10 0.11 0.09 0.07 0.07 0.12 0.06 -0.06 0.04 0.00 -0.11 0.09 0.04 -0.08 -0.08 0.07 -0.32 0.06 -0.16 -0.30 -0.06 0.12 0.02 0.09 -0.10 0.05 0.08 -0.16 -0.25 -0.10 0.10 -0.27 -0.06 0.06 -0.01 -0.02 -0.07 0.04 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