Gaussian 09 GINC-KIMIK2033 CBGUSER 000260853 EM64L-G09RevD.01 16-Feb-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 332.1089999999998 0 1 AuxInfo=1/0/N:16,10,11,17,18,14,15,8,9,13,19,12,1,7,6,4,5,3,2/E:(2,3)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:36BrSOO1O1NN2CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s6;s3s8;s6;s6;s2;s3s7;s12;s12;s13;s14;s15;s1s17s18;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9107.inp" -scrdir="/scratch/" chk=000260853.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 000260853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 79 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 3 3 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 4 5 7 12 9 13 8 10 11 13 9 20 21 22 23 24 25 26 27 28 29 14 15 16 17 30 18 31 32 33 34 19 35 19 36 1.9131 1.4455 1.457 1.7021 1.7322 1.4765 1.36 1.4977 1.4925 1.493 1.2959 1.5336 1.1108 1.1121 1.1023 1.1013 1.0995 1.1027 1.1023 1.1017 1.1025 1.0998 1.3982 1.3973 1.4897 1.3987 1.0978 1.3998 1.0958 1.1108 1.1007 1.1022 1.397 1.0909 1.3962 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 9 8 8 10 2 6 6 6 9 9 20 3 3 3 8 8 22 6 6 6 24 24 25 6 6 6 27 27 28 2 2 14 3 3 7 12 12 17 12 12 18 13 13 13 32 32 33 14 14 19 15 15 19 1 1 17 2 2 2 2 2 2 3 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 5 7 12 7 12 12 13 10 11 11 13 9 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 7 16 16 17 30 30 18 31 31 32 33 34 33 34 34 19 35 35 19 36 36 17 18 18 118.6716 108.1649 109.968 107.2664 109.25 102.2152 118.638 110.9112 110.9591 110.4578 128.2955 106.4994 114.2492 110.8792 110.2564 109.1597 105.7641 101.9551 108.4145 108.5213 113.4392 114.0016 109.9881 115.0726 108.8259 109.0207 108.2087 108.5909 106.8116 109.3361 108.6906 115.0268 106.9484 108.2813 108.26 119.566 119.9745 120.4593 120.335 109.1274 130.5372 120.0934 120.1715 119.7337 120.0455 120.422 119.5314 111.2293 112.5293 111.3756 107.7256 106.6983 106.9869 118.7667 120.1757 121.0575 118.7971 120.1308 121.0721 119.0652 119.0972 121.8376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 12 4 4 5 5 7 7 13 13 13 9 9 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 2 2 6 6 6 20 20 20 21 21 21 2 2 15 15 2 2 14 14 3 3 3 7 7 7 12 12 30 30 12 12 31 31 14 14 35 35 15 15 36 36 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 12 12 12 12 12 12 9 9 9 13 13 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 13 13 13 14 15 14 15 14 15 8 22 23 7 16 9 20 21 9 20 21 24 25 26 24 25 26 27 28 29 27 28 29 3 16 3 22 23 3 22 23 3 22 23 17 30 17 30 18 31 18 31 32 33 34 32 33 34 19 35 19 35 19 36 19 36 1 18 1 18 1 17 1 17 93.8252 -35.2814 -150.1498 -140.9969 38.8321 -9.1154 170.7136 104.2926 -75.8784 177.7062 -62.3578 57.0807 1.0405 -179.1678 -147.0486 90.9825 -28.4063 89.788 -32.1809 -151.5697 -60.8198 177.5799 61.4282 62.6321 -58.9682 -175.12 -57.5609 -173.9744 64.4925 179.015 62.6015 -58.9316 179.8884 0.1473 179.1252 62.783 -64.1497 -56.4102 -172.7525 60.3149 59.3619 -56.9803 176.0871 179.9535 0.3835 0.1254 -179.4446 179.986 -0.3878 -0.1865 179.4396 -143.8314 -22.8507 97.2827 35.9321 156.9128 -82.9538 0.0641 -179.8883 179.6359 -0.3164 0.0562 -179.9922 -179.5733 0.3783 179.8688 -0.1974 -0.1793 179.7545 -179.9289 0.1374 0.12 -179.8138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11476 NPrTT= 56714 LenC2= 9910 LenP2D= 30496. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 7.74D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00243 0.00278 0.00441 0.00472 0.00507 0.00639 0.01038 0.01803 0.02008 0.02104 0.02111 0.02113 0.02118 0.02120 0.02127 0.02136 0.02142 0.02379 0.02495 0.03968 0.04669 0.05466 0.05567 0.05761 0.06819 0.06882 0.07264 0.07333 0.07425 0.07545 0.08872 0.11216 0.11312 0.12021 0.12522 0.13179 0.13411 0.15562 0.15803 0.15980 0.15983 0.16000 0.16001 0.16015 0.16029 0.16063 0.16078 0.16143 0.16211 0.16333 0.16385 0.17694 0.18160 0.18986 0.19371 0.20481 0.22008 0.23045 0.23307 0.24403 0.24853 0.24964 0.25026 0.25716 0.25940 0.26272 0.27186 0.29277 0.32408 0.32512 0.32600 0.32816 0.33194 0.33349 0.33397 0.33427 0.33441 0.33472 0.33521 0.33532 0.33547 0.33689 0.33792 0.33938 0.34143 0.34302 0.34706 0.34712 0.34945 0.36822 0.41867 0.42260 0.44410 0.45971 0.46120 0.46372 0.47530 0.51122 0.57705 0.74270 0.91053 RFO step: Lambda=-1.70493093D-07. 1 2 3 0.00208023 0.00000250 0.00000000 0.00000211 0.00000001 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 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 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 3.70201 3.08534 3.08545 3.58477 3.54852 2.83251 2.60432 2.79800 2.79143 2.79264 2.50423 2.89687 2.11252 2.08767 2.08409 2.08613 2.11528 2.08776 2.08652 2.08544 2.08677 2.11586 2.65155 2.65130 2.85139 2.67082 2.06812 2.67082 2.06832 2.08721 2.07756 2.08741 2.66860 2.06579 2.66841 2.06572 2.09722 1.92210 1.88448 1.92114 1.88653 1.71193 2.04950 1.97381 1.97705 1.95465 1.98057 1.92205 1.96871 1.89838 1.91089 1.89276 1.86889 1.84506 1.90617 1.89095 1.94940 1.97676 1.89342 1.98223 1.90972 1.91718 1.88144 1.88798 1.88247 1.93021 1.91090 1.97160 1.87692 1.88456 1.88674 2.06289 2.06122 2.15848 2.05243 1.96577 2.26499 2.06147 2.10513 2.11635 2.06147 2.10395 2.11752 1.91808 1.91948 1.91772 1.91997 1.86890 1.91911 2.07676 2.10063 2.10579 2.07685 2.10051 2.10582 2.07632 2.07556 2.13126 1.18242 -1.16892 -3.13583 -2.72287 0.38307 -0.42904 2.67689 1.56542 -1.61183 3.13674 -1.04663 1.01266 -0.00527 3.13704 -2.65035 1.49231 -0.57837 1.38485 -0.75568 -2.82636 -1.13780 3.04238 0.97898 1.12166 -0.98135 -3.04474 -0.97026 -3.03540 1.14424 3.05516 0.99002 -1.11353 -3.13963 0.00110 -3.10172 1.11015 -1.03393 -0.92754 -2.99885 1.14025 1.10605 -0.96526 -3.10934 3.11407 -0.00433 0.01028 -3.10813 -3.11361 0.00429 -0.00978 3.10812 -2.11942 -0.00327 2.11159 1.02300 3.13916 -1.02917 -0.00010 -3.14022 3.11814 -0.02197 -0.00087 3.13901 -3.11858 0.02130 3.14098 -0.01033 -0.00209 3.12978 -3.14048 0.01083 0.00283 -3.12905 0.00000 -0.00004 -0.00007 0.00011 0.00014 -0.00001 -0.00006 -0.00004 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00005 0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00008 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00006 -0.00007 -0.00002 0.00008 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00031 -0.00015 0.00041 0.00030 -0.00008 0.00002 0.00009 -0.00002 0.00001 0.00008 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 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0.00027 0.00003 0.00001 0.00008 0.00006 0.00005 0.00007 0.00007 0.00008 0.00004 0.00002 0.00005 0.00004 -0.00008 -0.00006 -0.00009 -0.00008 0.00000 0.00004 0.00000 0.00044 0.00034 -0.00003 -0.00008 -0.00018 0.00003 -0.00001 -0.00006 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00000 -0.00005 -0.00007 -0.00005 -0.00013 0.00005 0.00000 0.00004 -0.00001 0.00002 0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00008 0.00012 0.00007 -0.00014 -0.00009 -0.00006 -0.00004 -0.00012 -0.00008 0.00000 -0.00017 0.00006 0.00004 -0.00012 0.00003 -0.00006 0.00004 -0.00025 -0.00001 0.00003 -0.00004 0.00014 0.00011 0.00006 -0.00006 0.00002 0.00003 0.00001 -0.00006 0.00001 -0.00011 0.00003 0.00000 0.00007 0.00000 -0.00010 -0.00007 0.00017 -0.00014 0.00005 0.00009 -0.00011 0.00006 0.00005 -0.00010 0.00008 0.00002 0.00000 0.00011 0.00013 -0.00016 -0.00018 0.00009 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00070 -0.00079 -0.00061 0.00047 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0.00002 -0.00002 0.00007 -0.00021 -0.00003 0.00010 -0.00012 0.00010 0.00014 0.00005 -0.00003 0.00006 -0.00001 -0.00002 -0.00006 0.00005 -0.00006 0.00000 -0.00001 0.00005 -0.00003 -0.00012 -0.00010 0.00022 -0.00012 0.00000 0.00012 -0.00012 0.00005 0.00007 -0.00013 0.00013 0.00000 -0.00003 0.00005 0.00009 -0.00013 -0.00011 0.00012 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00004 0.00001 0.00003 0.00002 -0.00012 0.00005 0.00173 0.00176 0.00186 0.00189 0.00178 0.00182 -0.00150 -0.00177 -0.00156 0.00035 0.00019 -0.00020 -0.00026 -0.00028 0.00008 0.00002 0.00000 -0.00029 -0.00029 -0.00025 -0.00057 -0.00057 -0.00053 0.00000 0.00002 0.00010 0.00028 0.00030 0.00038 -0.00028 -0.00008 -0.00082 -0.00059 -0.00077 -0.00078 -0.00055 -0.00073 -0.00070 -0.00047 -0.00065 0.00003 -0.00006 0.00001 -0.00009 -0.00003 -0.00011 0.00000 -0.00008 0.00430 0.00416 0.00440 0.00412 0.00397 0.00421 0.00002 0.00002 0.00012 0.00011 -0.00003 0.00000 0.00005 0.00008 0.00007 -0.00005 0.00008 -0.00005 -0.00007 0.00006 -0.00010 0.00002 3.70203 3.08507 3.08530 3.58562 3.54916 2.83239 2.60426 2.79790 2.79144 2.79264 2.50425 2.89689 2.11251 2.08768 2.08409 2.08612 2.11528 2.08778 2.08654 2.08545 2.08677 2.11583 2.65144 2.65126 2.85131 2.67088 2.06812 2.67086 2.06831 2.08722 2.07757 2.08739 2.66860 2.06578 2.66841 2.06571 2.09732 1.92210 1.88458 1.92117 1.88645 1.71174 2.04954 1.97371 1.97697 1.95457 1.98039 1.92207 1.96872 1.89828 1.91091 1.89274 1.86896 1.84485 1.90613 1.89105 1.94929 1.97686 1.89356 1.98227 1.90969 1.91724 1.88143 1.88795 1.88241 1.93026 1.91084 1.97160 1.87691 1.88461 1.88671 2.06277 2.06112 2.15870 2.05231 1.96577 2.26511 2.06134 2.10518 2.11642 2.06134 2.10408 2.11752 1.91805 1.91954 1.91781 1.91984 1.86879 1.91923 2.07676 2.10064 2.10579 2.07685 2.10055 2.10579 2.07628 2.07557 2.13129 1.18245 -1.16904 -3.13578 -2.72114 0.38483 -0.42718 2.67879 1.56720 -1.61001 3.13524 -1.04840 1.01110 -0.00493 3.13723 -2.65056 1.49205 -0.57866 1.38493 -0.75565 -2.82636 -1.13810 3.04208 0.97874 1.12109 -0.98192 -3.04527 -0.97026 -3.03538 1.14434 3.05544 0.99032 -1.11315 -3.13991 0.00101 -3.10254 1.10956 -1.03470 -0.92832 -2.99940 1.13952 1.10535 -0.96573 -3.10999 3.11411 -0.00439 0.01028 -3.10822 -3.11364 0.00419 -0.00978 3.10804 -2.11512 0.00089 2.11598 1.02712 -3.14005 -1.02496 -0.00008 -3.14020 3.11826 -0.02186 -0.00090 3.13901 -3.11853 0.02138 3.14106 -0.01038 -0.00202 3.12973 -3.14055 0.01088 0.00273 -3.12903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000024 0.007193 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.528812e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 3 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 4 5 7 12 9 13 8 10 11 13 9 20 21 22 23 24 25 26 27 28 29 14 15 16 17 30 18 31 32 33 34 19 35 19 36 1.959 1.6327 1.6328 1.897 1.8778 1.4989 1.3781 1.4806 1.4772 1.4778 1.3252 1.533 1.1179 1.1047 1.1029 1.1039 1.1194 1.1048 1.1041 1.1036 1.1043 1.1197 1.4031 1.403 1.5089 1.4133 1.0944 1.4133 1.0945 1.1045 1.0994 1.1046 1.4122 1.0932 1.4121 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 7 9 8 8 10 2 6 6 6 9 9 20 3 3 3 8 8 22 6 6 6 24 24 25 6 6 6 27 27 28 2 2 14 3 3 7 12 12 17 12 12 18 13 13 13 32 32 33 14 14 19 15 15 19 1 1 17 2 2 2 2 2 2 3 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 5 7 12 7 12 12 13 10 11 11 13 9 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 7 16 16 17 30 30 18 31 31 32 33 34 33 34 34 19 35 35 19 36 36 17 18 18 120.1621 110.1283 107.9728 110.0732 108.0901 98.0864 117.4279 113.0909 113.2769 111.9935 113.478 110.1253 112.7987 108.769 109.4859 108.4472 107.0796 105.7139 109.2154 108.3434 111.6924 113.26 108.4849 113.5733 109.4187 109.8465 107.7987 108.1731 107.8575 110.5929 109.4866 112.9643 107.5398 107.9776 108.1024 118.195 118.0991 123.6719 117.5958 112.6301 129.7741 118.1133 120.615 121.2581 118.1135 120.5474 121.3249 109.8977 109.9784 109.8774 110.0064 107.0799 109.9567 118.9897 120.3571 120.6532 118.9945 120.3506 120.6549 118.9645 118.9211 122.1121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 12 4 4 5 5 7 7 13 13 13 9 9 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 2 2 6 6 6 20 20 20 21 21 21 2 2 15 15 2 2 14 14 3 3 3 7 7 7 12 12 30 30 12 12 31 31 14 14 35 35 15 15 36 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 12 12 12 12 12 12 9 9 9 13 13 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 13 13 13 14 15 14 15 14 15 8 22 23 7 16 9 20 21 9 20 21 24 25 26 24 25 26 27 28 29 27 28 29 3 16 3 22 23 3 22 23 3 22 23 17 30 17 30 18 31 18 31 32 33 34 32 33 34 19 35 19 35 19 36 19 36 1 18 1 18 1 17 1 67.7479 -66.9743 -179.6697 -156.0089 21.9481 -24.5824 153.3746 89.692 -92.351 179.7218 -59.9674 58.0212 -0.3022 179.7392 -151.854 85.5028 -33.1384 79.3462 -43.297 -161.9382 -65.1913 174.3153 56.0915 64.2664 -56.227 -174.4508 -55.5915 -173.9154 65.5601 175.0478 56.7239 -63.8006 -179.8875 0.0628 -177.7157 63.6071 -59.2398 -53.1444 -171.8216 65.3315 63.3718 -55.3054 -178.1523 178.4233 -0.2481 0.5888 -178.0825 -178.3969 0.246 -0.5605 178.0823 -121.4341 -0.1871 120.9849 58.6137 -180.1393 -58.9673 -0.0059 -179.9211 178.6565 -1.2587 -0.0499 179.852 -178.6817 1.2202 179.9652 -0.5916 -0.1199 179.3233 -179.9363 0.6203 0.1621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.1089999999998 AuxInfo=1/0/N:16,10,11,17,18,14,15,8,9,13,19,12,1,7,6,4,5,3,2/E:(2,3)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:36BrSOO1O1NN2CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s6;s3s8;s6;s6;s2;s3s7;s12;s12;s13;s14;s15;s1s17s18;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.417363 0.000000 8.727806 3.940178 0.000000 7.046228 1.445491 4.609156 0.000000 7.030058 1.456966 4.369576 2.496616 0.000000 9.307270 6.738930 3.664157 7.272001 7.556398 0.000000 6.979295 1.702068 2.304166 2.553528 2.547920 5.107868 0.000000 9.431180 5.897472 2.338804 6.475306 6.544599 1.497705 4.199076 0.000000 8.162864 4.408248 1.476474 5.031009 5.159752 2.428934 2.727976 1.533604 0.000000 10.251070 8.032948 4.734412 8.668808 8.725364 1.492480 6.383711 2.462979 3.691540 0.000000 9.841942 7.202245 4.397642 7.455848 8.191236 1.492971 5.651314 2.464091 3.190357 2.452361 0.000000 4.685124 1.732249 4.876410 2.607740 2.605302 6.957264 2.673087 6.424588 4.903922 8.206451 7.474516 0.000000 8.145879 2.703771 1.359964 3.441519 3.047873 4.839874 1.295932 3.638279 2.440122 5.994203 5.477672 3.890300 0.000000 4.170916 2.710279 5.604386 3.793966 2.914113 7.672370 3.603619 7.142387 5.687646 8.777852 8.381122 1.398151 4.643840 0.000000 4.171994 2.715102 5.395077 3.049359 3.887877 6.835443 3.322163 6.565972 5.079698 8.141954 7.148118 1.397308 4.615405 2.426521 0.000000 9.228823 3.325176 2.322983 3.950474 3.076038 5.985846 2.531398 4.616820 3.720081 7.000691 6.632626 4.791296 1.489666 5.381443 5.727567 0.000000 2.865005 4.013521 6.665834 4.956128 4.308483 8.227802 4.771782 7.915247 6.516083 9.259496 8.939988 2.423247 5.850523 1.398658 2.807792 6.700115 0.000000 2.864815 4.017424 6.489721 4.409686 5.023262 7.447850 4.561860 7.395596 5.989096 8.654429 7.787851 2.422949 5.828041 2.806956 1.399830 6.983251 2.441135 0.000000 1.913062 4.504305 7.034861 5.181357 5.168148 8.107750 5.142046 8.012290 6.629843 9.186793 8.651022 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8.912729 6.467599 7.013460 10.841036 10.047777 9.771764 8.341632 9.268173 10.048087 2.533784 5.035222 7.431699 8.706754 7.944215 0.000000 3.017835 5.004334 7.660345 5.090843 6.186782 8.788762 5.614804 8.670829 7.305048 10.195051 8.442486 3.414086 6.849342 3.941133 2.180312 7.755395 3.458791 1.093131 2.182399 9.065260 9.420476 7.112221 6.506722 10.935597 10.382869 10.541815 7.406717 8.689354 9.157266 5.035027 2.534801 7.950666 8.739182 7.457601 4.357064 0.000000 0.2965565 0.1044595 0.0822680 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= 223 224 224 224 224 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 11476 NPrTT= 56714 LenC2= 9772 LenP2D= 29878. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 9.17D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1212.09390255892 -1212.05738067752 0.036521881401 -1212.48811259494 -0.430731917420 -1212.50470740226 -0.016594807325 -1212.68235658802 -0.177649185754 -1212.69525019131 -0.012893603291 -1212.69997289414 -0.004722702832 -1212.70043857008 -0.000465675938 -1212.70045090077 -0.000012330691 -1212.70045263879 -0.000001738020 -1212.70045343124 -0.000000792455 -1212.70045346065 -0.000000029408 -1212.70045346698 -0.000000006323 -1212.70045346834 -0.000000001367 -1212.70045346838 -0.000000000039 -1212.70045346838 0.000000000000 -1212.70045347 16 1.200672175971e+03 -5.945765379534e+03 1.979867456612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185311. IVT= 184285 IEndB= 184285 NGot= 939524096 MDV= 567745121 LenX= 567745121 LenY= 567690391 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.41312235e+00 1.20749317e+00 4.90895128e-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 35 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009464590 0.013104106 0.004111814 -0.049140924 0.084620137 0.042785792 -0.003493000 -0.000476013 -0.000915756 0.026959731 -0.038912746 -0.182177074 0.032487955 -0.127613924 0.123102484 -0.020562016 -0.006250102 -0.001394238 -0.037875071 0.044078183 -0.002471750 0.009685051 0.011877976 0.003445758 -0.007645135 -0.005338903 0.003023340 0.014390922 0.007493706 0.001776441 0.014589414 0.006925542 0.005862935 0.027882673 0.043719786 0.014914320 0.000805187 -0.013520406 0.004931922 -0.002530345 -0.011728169 0.011188871 -0.006093631 0.001362528 -0.013731475 0.008488621 -0.022957439 0.010276749 0.002816707 -0.002700043 0.006666144 -0.001977118 0.002810095 -0.008821627 0.001432081 0.001626850 0.001842351 -0.000851558 0.000928201 -0.003263478 0.003060477 0.004191851 -0.003126663 -0.001758539 0.003359452 -0.001626111 0.000552573 0.003098570 -0.000762844 -0.008578021 -0.005303717 -0.003258039 -0.000790252 0.001667072 -0.001032270 -0.000158022 -0.001193009 0.001420828 0.000786424 -0.001151365 -0.001324000 -0.000546907 0.001587803 -0.000354531 -0.009464533 -0.005115152 -0.000702201 -0.000813164 0.000512334 -0.002096725 0.000044199 -0.000957658 0.000546396 -0.001571073 0.003265375 -0.004690593 -0.001817044 0.004954381 -0.001333384 0.000892944 0.000372173 -0.003352608 0.000862969 0.000395798 0.001069482 0.000463833 0.001266726 -0.000530262 0.182177074 0.028748406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1212.78019459689 -1212.78026549896 -0.000070902071 -1212.78024994467 0.000015554293 -1212.78026617470 -0.000016230036 -1212.78026685531 -0.000000680608 -1212.78026689953 -0.000000044214 -1212.78026690365 -0.000000004129 -1212.78026690404 -0.000000000382 -1212.78026690405 -0.000000000013 -1212.78026690409 -0.000000000043 -1212.78026690 10 1.198992027805e+03 -5.850723113453e+03 1.933702307882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185311. IVT= 184285 IEndB= 184285 NGot= 939524096 MDV= 567745121 LenX= 567745121 LenY= 567690391 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.300600 -18.826776 -18.767133 -18.767037 -14.031801 -14.002184 -10.028549 -9.988156 -9.969070 -9.961407 -9.948698 -9.948591 -9.946556 -9.946524 -9.933706 -9.919585 -9.919360 -9.912950 -7.891698 -5.911330 -5.910121 -5.908852 -1.009909 -0.974000 -0.879380 -0.848239 -0.838365 -0.828353 -0.774474 -0.720474 -0.718092 -0.707994 -0.677110 -0.645645 -0.640709 -0.605221 -0.590807 -0.560777 -0.532826 -0.524788 -0.495558 -0.466075 -0.454412 -0.452254 -0.445153 -0.437080 -0.425235 -0.420789 -0.415495 -0.415254 -0.409458 -0.398369 -0.391614 -0.381569 -0.371151 -0.359814 -0.354231 -0.352262 -0.347271 -0.336750 -0.333694 -0.331112 -0.320867 -0.307353 -0.301618 -0.289383 -0.270022 -0.266218 -0.261393 -0.253316 -0.244883 -0.243003 -0.233588 -0.233156 -0.171975 -0.097615 -0.084569 -0.075323 -0.062971 -0.061747 -0.024052 -0.007551 0.027284 0.033204 0.036586 0.044348 0.050604 0.071279 0.074506 0.090214 0.096857 0.098245 0.105796 0.107699 0.123842 0.127952 0.129692 0.139041 0.142054 0.144067 0.147337 0.157528 0.160378 0.171491 0.174109 0.177916 0.184457 0.187460 0.189474 0.193469 0.206400 0.210516 0.222419 0.225874 0.238802 0.248696 0.252870 0.261302 0.270417 0.273992 0.276034 0.284087 0.297196 0.304832 0.309953 0.318382 0.319747 0.327615 0.331402 0.333674 0.339148 0.350372 0.354864 0.361646 0.366440 0.368466 0.371945 0.379720 0.382886 0.385963 0.387112 0.396618 0.405856 0.423640 0.432049 0.439039 0.446972 0.455348 0.466622 0.486191 0.497311 0.509303 0.522221 0.546367 0.552172 0.580833 0.585556 0.588415 0.598200 0.627235 0.636014 0.658654 0.696482 0.700523 0.704686 0.713568 0.722430 0.727664 0.766546 0.784881 0.788379 0.813805 0.816132 0.832936 0.836766 0.855337 0.863859 0.892367 0.901452 0.919882 0.928430 0.947187 0.953396 0.969863 0.982507 0.988859 1.012679 1.017010 1.032746 1.050253 1.064744 1.088015 1.102065 1.118245 1.126095 1.135675 1.151483 1.162851 1.190187 1.198762 1.238509 1.262154 1.305289 1.328458 1.357402 1.377737 1.413324 1.462048 1.565082 1.697464 5.069813 5.102926 5.205428 7.241204 7.548908 22.251484 22.373618 22.479151 22.485988 22.533948 22.539363 22.582036 22.595445 22.609893 22.624846 22.653978 22.741181 31.480622 31.504107 41.414656 41.447007 41.491971 191.630866 121.098146 29.115936 29.119059 29.119086 22.046021 22.050528 15.957824 15.957601 15.953186 15.958271 15.954388 15.955075 15.954717 15.955426 15.957609 15.957770 15.958015 15.954495 18.407200 17.470018 17.475186 17.476173 2.490242 2.580158 2.852931 1.788494 2.169180 1.432362 1.005052 1.657827 1.633657 1.576704 1.503194 1.420045 2.382827 1.617428 1.493006 1.651698 1.462536 1.678740 1.492758 2.025784 1.164028 1.356330 1.419862 1.487312 1.348814 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2.529565 2.122723 1.978321 2.238364 2.504549 2.558700 2.469566 2.394907 2.315265 2.216007 2.636495 2.774844 2.762917 2.510890 2.566267 2.734352 2.577127 2.855183 2.909858 2.890176 2.860870 3.025515 2.975148 3.076216 2.945256 2.960052 2.755733 3.126783 2.723685 3.066283 2.799251 2.714442 2.617132 2.632172 2.734334 2.592631 2.656291 2.679120 2.570526 2.950011 2.636430 2.759463 2.619904 2.753565 2.713314 3.864837 3.406073 4.812222 2.999512 3.770731 4.717527 5.175994 13.840562 13.875103 13.816930 17.334847 15.789099 57.401421 57.406109 57.401750 57.399614 57.407442 57.391527 57.396495 57.393841 57.388116 57.387220 57.395010 57.383213 80.069941 80.072589 105.856878 105.853055 105.845701 495.401197 1.198992027805D+03 PT6095.600S 2018-02-16T23:29:28.000+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 29 30 31 32 33 34 35 36 Br S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.049941 1.045805 -0.229461 -0.525170 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.21507 0.78544 1.18943 1.09043 1.37717 0.40255 0.31488 0.53601 0.01391 0.01102 0.02571 0.74107 1.22731 0.97848 1.00432 1.14916 0.60714 1.79701 1.79655 1.79639 0.21018 0.20935 0.20789 0.68824 0.69126 0.70504 0.55349 0.47807 0.27490 1.13241 0.85927 0.95561 0.89009 1.10369 1.04651 1.26349 0.30409 0.23799 0.45577 1.13287 0.85891 0.97903 1.01615 1.21065 1.16318 0.88541 0.49315 0.46476 0.32698 1.13287 0.85891 0.97903 1.01653 1.21487 1.12216 0.92187 0.49521 0.44249 0.34631 1.15937 0.83100 0.83042 0.71934 1.07282 0.92811 1.01320 0.26626 0.11060 0.16465 1.16019 0.82985 0.90496 0.89542 0.82533 1.00199 0.95937 0.11015 0.29960 0.36007 1.17432 0.81417 0.73173 0.63779 0.88021 0.79972 0.95629 0.09459 0.05438 0.22324 1.17446 0.81408 0.75432 0.61681 0.93640 0.64853 0.98531 0.06832 0.04332 0.22622 1.17431 0.81435 0.73495 0.68379 0.82480 0.93518 0.91160 0.12015 0.22262 0.19161 1.17430 0.81435 0.73438 0.68870 0.93870 0.91824 0.81759 0.21040 0.20269 0.11299 1.17444 0.81392 0.75239 0.55212 0.82156 0.80604 0.94812 0.12560 0.03752 -0.03213 1.17459 0.81413 0.80185 0.22942 0.80306 0.92519 0.73885 -0.03573 0.05886 0.17364 1.17440 0.81406 0.75830 0.53516 0.81239 0.85564 0.94239 0.14276 0.08299 0.11524 1.17440 0.81406 0.75810 0.53667 0.80991 0.85043 0.95034 0.13207 0.06510 0.14692 1.17414 0.81432 0.72424 0.72064 0.96637 0.83454 0.95484 0.21865 0.11385 0.21928 1.17440 0.81410 0.75756 0.51861 0.82187 0.85334 0.93614 0.11995 0.05734 0.10652 1.17440 0.81410 0.75748 0.51841 0.82480 0.85753 0.92916 0.13130 0.07574 0.07643 1.17456 0.81401 0.75295 0.65656 0.78839 0.78024 0.94718 0.15759 0.09384 0.04129 0.50985 0.28937 0.51442 0.26048 0.51039 0.23968 0.51339 0.25226 0.50922 0.29879 0.51280 0.26212 0.51372 0.25695 0.51525 0.26273 0.51282 0.25828 0.50825 0.29853 0.50582 0.20526 0.50557 0.20418 0.49823 0.22408 0.50548 0.24279 0.49836 0.22502 0.51048 0.22653 0.51056 0.22658 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.038392 0.884159 -0.248916 -0.531093 -0.530240 -0.095775 -0.346951 -0.366444 -0.267765 -0.613365 -0.612337 0.000422 0.316146 -0.233334 -0.237996 -0.740882 -0.159823 -0.159359 -0.206618 0.200775 0.225105 0.249934 0.234354 0.191997 0.225075 0.229327 0.222024 0.228897 0.193217 0.288928 0.290242 0.277696 0.251732 0.276618 0.262992 0.262865 0.00000 -1.50115645e+00 1.35697120e+00 -1.20457819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8156 3.4491 -0.3062 5.1525 -118.4953 -140.5214 -127.0217 5.7223 1.1064 -2.1977 10.1841 -11.8419 1.6578 5.7223 1.1064 -2.1977 -229.0575 -22.9203 0.9131 -104.6298 24.7286 -2.0570 -33.2510 8.3625 -9.7316 1.9468 -9314.3286 -3563.3917 -645.1204 -392.4141 -204.6334 -145.3877 -40.0206 -157.4128 -38.6330 -2129.0770 -1603.3757 -755.6718 -26.3424 -40.1039 -32.6341 0 -1212.7802669 5.28E-9 4.392E-5 7.5716511,-8.8041682,1.2325171,4.254426,0.822605,-1.6339236 C01 [X(C12H17Br1N2O3S1)] -1.5011565 1.3569712 -0.1204578 @ -0.000002213 -0.000001391 -0.000000106 0.000025422 -0.000227894 0.000008319 0.000033259 -0.000001816 0.000053553 -0.000001603 0.000013445 0.000032975 0.000002664 0.000054778 -0.000045650 0.000025119 -0.000021469 0.000008499 -0.000154020 0.000043189 -0.000008245 -0.000019765 0.000023544 -0.000009235 0.000056891 0.000023442 -0.000043656 -0.000035159 -0.000022178 -0.000022920 -0.000020633 -0.000029283 -0.000034826 0.000158651 0.000207927 0.000037046 0.000019617 -0.000040198 -0.000039640 -0.000050788 -0.000083050 -0.000004623 -0.000065823 -0.000059984 -0.000014579 -0.000009127 0.000103279 -0.000004926 0.000016155 0.000021495 -0.000009508 0.000013046 0.000013398 0.000011745 0.000002446 0.000015496 -0.000008914 0.000004963 -0.000000994 0.000003465 0.000003722 0.000002618 0.000011864 -0.000020879 -0.000004625 0.000010273 -0.000000233 -0.000008244 0.000005074 0.000008611 0.000005559 0.000010114 0.000003216 0.000004796 0.000008419 -0.000005579 0.000001653 0.000012369 0.000010542 0.000000547 -0.000002877 -0.000001986 0.000001869 0.000005984 0.000013615 0.000008639 0.000022258 0.000002122 0.000005133 0.000000815 0.000004647 0.000003796 -0.000000188 -0.000009117 -0.000021020 -0.000004602 -0.000009447 -0.000018210 0.000000723 0.000001057 -0.000013141 0.000012914 0.000000153 -0.000000648 -0.000004127 0.000000454 -0.000000455 0.000002211 332.1089999999998 AuxInfo=1/0/N:16,10,11,17,18,14,15,8,9,13,19,12,1,7,6,4,5,3,2/E:(2,3)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:36BrSOO1O1NN2CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s6;s3s8;s6;s6;s2;s3s7;s12;s12;s13;s14;s15;s1s17s18;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000260853 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H17BrN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.1089999999998 0 1 AuxInfo=1/0/N:16,10,11,17,18,14,15,8,9,13,19,12,1,7,6,4,5,3,2/E:(2,3)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:36BrSOO1O1NN2CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s6;s3s8;s6;s6;s2;s3s7;s12;s12;s13;s14;s15;s1s17s18;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10077.inp" -scrdir="/scratch/" chk=000260853-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 000260853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 79 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000360 0.000065 0.062832 0.022370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.079865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1505.2485366832 233 531 233 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.1089999999998 AuxInfo=1/0/N:16,10,11,17,18,14,15,8,9,13,19,12,1,7,6,4,5,3,2/E:(2,3)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:36BrSOO1O1NN2CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s6;s3s8;s6;s6;s2;s3s7;s12;s12;s13;s14;s15;s1s17s18;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.595350 0.000000 9.202570 4.020457 0.000000 7.256545 1.632691 4.643961 0.000000 7.260322 1.632752 4.638778 2.830264 0.000000 9.837776 6.967244 3.744035 7.725418 7.748215 0.000000 7.144439 1.896978 2.312445 2.897556 2.896639 5.085193 0.000000 9.947034 6.075580 2.416873 6.769963 6.771110 1.480637 4.186351 0.000000 8.632925 4.583867 1.498899 5.365768 5.363247 2.470661 2.686995 1.532958 0.000000 11.061646 8.283969 4.848123 9.098128 8.920252 1.477161 6.397740 2.467759 3.749926 0.000000 9.717507 7.306046 4.412832 7.840665 8.337906 1.477802 5.499905 2.470939 3.148174 2.449681 0.000000 4.717945 1.877794 5.156043 2.843206 2.845353 7.277934 2.850750 6.732917 5.205495 8.633177 7.466347 0.000000 8.469501 2.712499 1.378150 3.367050 3.359042 4.910096 1.325183 3.712261 2.459483 6.104521 5.457074 4.084626 0.000000 4.240400 2.825713 5.780748 4.088959 3.120264 7.603473 3.593626 7.173213 5.691483 8.850428 7.951175 1.403138 4.810773 0.000000 4.239928 2.824234 5.816979 3.103914 4.080519 7.634217 3.622200 7.217435 5.737093 9.058041 7.549549 1.403009 4.839353 2.473898 0.000000 9.493656 3.101035 2.403400 3.357366 3.340765 6.146367 2.567362 4.800161 3.799152 7.221336 6.720794 4.857383 1.508892 5.628919 5.648095 0.000000 2.917426 4.142156 6.929866 5.221841 4.505806 8.254706 4.792690 8.044684 6.618345 9.479561 8.485830 2.415628 6.069086 1.413336 2.848125 6.986819 0.000000 2.916715 4.141122 6.960385 4.493142 5.216224 8.283509 4.814348 8.084537 6.657971 9.674003 8.111634 2.415521 6.091947 2.848068 1.413336 7.002360 2.471458 0.000000 1.959021 4.636388 7.427064 5.361431 5.364634 8.555323 5.274524 8.443071 7.030939 9.854224 8.542444 2.758924 6.593397 2.434401 2.434374 7.556390 1.412161 1.412060 0.000000 10.613980 6.404603 2.590927 6.849501 7.190997 2.173647 4.576330 1.117898 2.177830 2.984058 2.665995 7.222874 3.910904 7.832388 7.603171 4.786195 8.755928 8.552125 9.063367 0.000000 10.527512 6.419199 2.657421 7.236484 6.861915 2.113140 4.583609 1.104750 2.154577 2.528727 3.390246 7.195662 3.961468 7.506389 7.849842 4.873281 8.440333 8.747304 8.995055 1.787625 0.000000 8.078780 4.457560 2.133329 5.531995 5.047663 2.778311 2.652895 2.194546 1.102852 3.931885 3.656307 4.863445 2.745751 5.090137 5.556239 4.139479 5.964745 6.367159 6.525912 3.106601 2.484094 0.000000 8.048720 4.416108 2.122938 5.012484 5.489578 2.767912 2.611433 2.214771 1.103934 4.213597 2.907582 4.822517 2.718948 5.470971 5.102296 4.119863 6.290491 5.973371 6.491621 2.594441 3.102723 1.790801 0.000000 11.991881 8.882469 5.195484 9.558688 9.547622 2.181167 6.986285 2.830652 4.300068 1.119359 2.801991 9.378379 6.530132 9.704002 9.763203 7.506871 10.397227 10.452952 10.734093 2.937518 2.865037 4.695332 4.743000 0.000000 11.068917 8.947430 5.763258 9.797806 9.628947 2.118427 7.088836 3.412696 4.523497 1.104797 2.669431 9.094512 6.951070 9.236657 9.443820 8.156415 9.718359 9.915813 10.029787 3.954180 3.568469 4.582923 4.836119 1.797102 0.000000 11.238427 8.277492 4.848265 9.224465 8.715963 2.123338 6.427936 2.696944 3.888453 1.104137 3.402244 8.694117 6.080292 8.787155 9.277953 7.124858 9.466394 9.923700 9.992408 3.381201 2.305635 3.867115 4.580694 1.800840 1.785448 0.000000 8.848455 6.505221 4.074603 6.956952 7.666844 2.132834 4.793041 2.708663 2.831019 3.408044 1.103566 6.580521 4.911462 7.163920 6.553623 6.227729 7.681317 7.116643 7.640068 2.886334 3.764798 3.382561 2.229830 3.825847 3.663689 4.235897 0.000000 9.739518 8.059120 5.405315 8.656076 9.094995 2.119449 6.298133 3.414768 4.043292 2.674326 1.104269 8.006212 6.395083 8.385491 8.024923 7.720508 8.759628 8.416019 8.757460 3.724857 4.214186 4.348281 3.767842 3.124966 2.416223 3.661457 1.780950 0.000000 10.642275 7.887729 4.750029 8.250045 8.953356 2.174554 6.091886 2.828648 3.731954 2.789667 1.119664 8.209922 5.868485 8.811426 8.240908 6.978933 9.411513 8.880692 9.424691 2.575248 3.709215 4.442893 3.507161 2.679284 3.106922 3.812926 1.798400 1.800389 0.000000 5.108347 2.935628 5.647522 4.409492 2.675297 7.626889 3.634656 7.107390 5.671568 8.777304 8.169366 2.174988 4.687469 1.094402 3.456481 5.395229 2.190991 3.941977 3.437604 7.820669 7.280341 4.969279 5.663681 9.639053 9.217926 8.580229 7.486343 8.643337 9.035669 0.000000 5.108435 2.931970 5.711523 2.644350 4.392336 7.680148 3.683123 7.184900 5.750976 9.141240 7.469884 2.174244 4.737766 3.456121 1.094511 5.429110 3.942123 2.191784 3.438087 7.412009 7.890161 5.779396 5.022396 9.742950 9.579143 9.443633 6.429425 8.019442 8.034303 4.344634 0.000000 9.451318 3.005882 3.147589 3.517114 2.689758 6.816494 2.912265 5.503140 4.451130 7.836039 7.517962 4.794949 2.151999 5.374705 5.780985 1.104505 6.779375 7.105514 7.508530 5.636040 5.432727 4.548154 4.863302 8.200101 8.754919 7.611593 7.043253 8.472292 7.866992 4.966629 5.710870 0.000000 10.491247 4.190401 2.426584 4.374748 4.356852 6.038947 3.416898 4.596112 3.925367 6.964369 6.679362 5.908597 2.149182 6.645926 6.669838 1.099397 7.992602 8.012609 8.570739 4.426431 4.540864 4.406026 4.397485 7.109924 7.973095 6.838883 6.333002 7.727190 6.802938 6.367851 6.410434 1.805404 0.000000 9.461443 3.009465 3.144640 2.711121 3.503100 6.799322 2.913909 5.498500 4.451158 7.961532 7.174510 4.802456 2.151817 5.776806 5.395893 1.104608 7.104670 6.798919 7.518090 5.356395 5.724508 4.889289 4.528759 8.204696 8.871445 7.976511 6.565780 8.180246 7.367042 5.697607 4.997564 1.776726 1.804940 0.000000 3.018984 5.005923 7.611164 6.196682 5.109003 8.740358 5.581890 8.604823 7.240924 9.867271 9.067282 3.414282 6.813328 2.180413 3.941231 7.730612 1.093168 3.458802 2.182505 9.401628 8.912729 6.467600 7.013461 10.841036 10.047777 9.771764 8.341632 9.268174 10.048088 2.533785 5.035222 7.431699 8.706754 7.944215 0.000000 3.017836 5.004335 7.660345 5.090842 6.186783 8.788762 5.614804 8.670830 7.305049 10.195052 8.442486 3.414086 6.849342 3.941133 2.180312 7.755396 3.458792 1.093131 2.182400 9.065261 9.420476 7.112221 6.506723 10.935598 10.382870 10.541815 7.406718 8.689354 9.157267 5.035028 2.534802 7.950667 8.739183 7.457601 4.357064 0.000000 C12H17BrN2O3S 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 0 332.1089999999998 AuxInfo=1/0/N:16,10,11,17,18,14,15,8,9,13,19,12,1,7,6,4,5,3,2/E:(2,3)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:36BrSOO1O1NN2CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s6;s3s8;s6;s6;s2;s3s7;s12;s12;s13;s14;s15;s1s17s18;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2965565 0.1044595 0.0822680 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= 11476 NPrTT= 56714 LenC2= 9772 LenP2D= 29878. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 9.17D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1212.13714227460 -1212.22332989628 -0.086187621683 -1212.01815011311 0.205179783172 -1211.64341219620 0.374737916905 -1211.04791568424 0.595496511958 -1212.76623060236 -1.718314918113 -1212.74996522890 0.016265373458 -1212.77568235956 -0.025717130663 -1212.77968424667 -0.004001887110 -1212.78022663880 -0.000542392129 -1212.78027384578 -0.000047206981 -1212.78027593869 -0.000002092911 -1212.78027695538 -0.000001016683 -1212.78027714169 -0.000000186312 -1212.78027724060 -0.000000098914 -1212.78027725283 -0.000000012230 -1212.78027725335 -0.000000000514 -1212.78027725341 -0.000000000061 -1212.78027725346 -0.000000000046 -1212.78027725 19 1.198992077362e+03 -5.850723186648e+03 1.933702295349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=378185695. IVT= 184669 IEndB= 184669 NGot= 939524096 MDV= 567744737 LenX= 567744737 LenY= 567690007 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523499 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=378011909. 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 109 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 4.01D+02 8.51D+00. AX will form 109 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.57D+02 4.55D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.01D+00 2.13D-01. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 6.93D-04 4.36D-03. 77 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.92D-07 6.50D-05. 12 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.46D-11 9.35D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 4.00D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 525 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.373 -34.811 197.407 1.957 -0.141 158.449 397.054 -63.220 348.524 1.730 -0.552 369.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2543.500S 2018-02-16T23:40:13.000+01:00 -88.30060 -18.82677 -18.76714 -18.76703 -14.03180 -14.00219 -10.02855 -9.98815 -9.96906 -9.96142 -9.94869 -9.94859 -9.94655 -9.94652 -9.93371 -9.91959 -9.91935 -9.91295 -7.89170 -5.91133 -5.91012 -5.90885 -1.00991 -0.97400 -0.87938 -0.84824 -0.83837 -0.82835 -0.77447 -0.72048 -0.71809 -0.70799 -0.67711 -0.64565 -0.64071 -0.60522 -0.59081 -0.56078 -0.53283 -0.52479 -0.49556 -0.46608 -0.45442 -0.45225 -0.44515 -0.43708 -0.42523 -0.42079 -0.41549 -0.41525 -0.40946 -0.39837 -0.39162 -0.38157 -0.37115 -0.35982 -0.35423 -0.35226 -0.34727 -0.33675 -0.33370 -0.33111 -0.32087 -0.30736 -0.30161 -0.28939 -0.27002 -0.26622 -0.26139 -0.25331 -0.24488 -0.24300 -0.23359 -0.23316 -0.17198 -0.09761 -0.08457 -0.07532 -0.06297 -0.06175 -0.02405 -0.00755 0.02727 0.03320 0.03658 0.04432 0.05058 0.07128 0.07450 0.09021 0.09685 0.09824 0.10579 0.10770 0.12385 0.12796 0.12969 0.13903 0.14205 0.14407 0.14734 0.15753 0.16037 0.17147 0.17410 0.17790 0.18447 0.18747 0.18948 0.19347 0.20639 0.21052 0.22240 0.22587 0.23878 0.24869 0.25289 0.26130 0.27045 0.27400 0.27604 0.28406 0.29720 0.30486 0.30992 0.31839 0.31974 0.32764 0.33141 0.33370 0.33915 0.35038 0.35485 0.36163 0.36648 0.36847 0.37195 0.37970 0.38287 0.38596 0.38713 0.39660 0.40586 0.42366 0.43202 0.43902 0.44699 0.45535 0.46661 0.48619 0.49733 0.50931 0.52223 0.54634 0.55220 0.58083 0.58555 0.58844 0.59817 0.62722 0.63600 0.65864 0.69649 0.70053 0.70468 0.71355 0.72241 0.72767 0.76654 0.78488 0.78837 0.81382 0.81614 0.83295 0.83677 0.85534 0.86386 0.89237 0.90145 0.91989 0.92844 0.94719 0.95341 0.96986 0.98249 0.98886 1.01267 1.01701 1.03274 1.05025 1.06474 1.08800 1.10206 1.11824 1.12608 1.13567 1.15148 1.16285 1.19019 1.19874 1.23850 1.26215 1.30532 1.32845 1.35740 1.37774 1.41335 1.46203 1.56508 1.69747 5.06983 5.10293 5.20542 7.24122 7.54892 22.25148 22.37362 22.47915 22.48598 22.53395 22.53935 22.58204 22.59545 22.60989 22.62484 22.65398 22.74118 31.48062 31.50410 41.41466 41.44701 41.49197 191.63087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.038403 0.884149 -0.248926 -0.531093 -0.530245 -0.095702 -0.346901 -0.366599 -0.267786 -0.613287 -0.612410 0.000494 0.316074 -0.233339 -0.238010 -0.740807 -0.159829 -0.159400 -0.206621 0.200826 0.225141 0.249935 0.234326 0.191977 0.225038 0.229322 0.222039 0.228913 0.193231 0.288934 0.290235 0.277705 0.251747 0.276618 0.262985 0.262863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S O O O N N C C C C C C C C C C C C 0.038403 0.884149 -0.248926 -0.531093 -0.530245 -0.095702 -0.346901 0.059368 0.216475 0.033051 0.031773 0.000494 0.316074 0.055595 0.052225 0.065262 0.103156 0.103463 -0.206621 0.00000 -1.19126819e+00 -1.63746998e+00 9.78890779e-02 2.59373497e+02 -3.48112077e+01 1.97406868e+02 1.95723268e+00 -1.40929917e-01 1.58448797e+02 -3.1845 -0.0006 0.0009 0.0010 2.7157 4.2583 17.4775 18.2824 27.6818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4748 18.2253 27.6388 34.6643 45.6490 60.0523 72.5361 84.5591 102.0069 112.9440 130.3682 157.1799 173.0026 191.8172 198.5240 219.2629 223.9873 232.3357 256.7169 281.9418 300.0484 322.1056 338.5213 359.6069 388.3422 400.1656 407.6226 411.2334 454.5502 477.7447 514.4998 531.5232 557.9040 610.8244 654.8930 688.8872 708.9243 794.9945 801.0101 810.7039 834.9744 837.4404 876.6713 929.4271 938.8173 963.8353 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