Gaussian 09 GINC-KIMIK2027 CBGUSER 000261073 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 388.0131999999999 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30BrBrSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6634.inp" -scrdir="/scratch/" chk=000261073.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 000261073 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 79 79 32 32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 4 4 4 4 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 13 14 5 6 9 15 7 8 10 16 11 19 12 20 12 13 17 14 18 21 22 23 24 25 26 27 28 29 30 1.9592 1.9593 1.4651 1.4434 1.7286 1.721 1.4651 1.4434 1.7286 1.721 1.4772 1.0283 1.4772 1.0283 1.5702 1.5304 1.1391 1.5304 1.1391 1.1028 1.1036 1.1036 1.1027 1.0995 1.1211 1.1026 1.1026 1.0995 1.1211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 7 7 7 8 8 10 3 3 11 4 4 12 9 9 9 12 12 13 10 10 10 11 11 14 1 1 1 11 11 21 2 2 2 12 12 23 3 3 3 25 25 26 4 4 4 28 28 29 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 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 6 9 15 9 15 15 8 10 16 10 16 16 11 19 19 12 20 20 12 13 17 13 17 17 11 14 18 14 18 18 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.5734 106.2357 109.7745 105.3994 112.3097 104.4137 117.5732 106.2357 109.7751 105.4005 112.3105 104.4111 118.3776 117.667 114.483 118.3777 117.6687 114.4882 112.401 107.7332 106.9314 114.8182 107.502 107.0496 112.402 107.7407 106.9286 114.8178 107.4968 107.0489 107.0598 108.1969 107.173 112.0116 113.9936 108.1525 107.0645 107.174 108.1955 113.9925 112.0106 108.1504 114.0765 112.7092 114.2004 104.8778 105.5313 104.4936 114.2005 114.0774 112.7076 105.5306 104.4893 104.8834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 15 15 5 5 5 6 6 6 9 9 9 7 7 8 8 16 16 7 7 7 8 8 8 10 10 10 3 3 3 19 19 19 4 4 4 20 20 20 9 9 9 13 13 13 17 17 17 9 9 9 12 12 12 17 17 17 10 10 10 11 11 11 18 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 19 11 19 11 19 25 26 27 25 26 27 25 26 27 12 20 12 20 12 20 28 29 30 28 29 30 28 29 30 12 13 17 12 13 17 11 14 18 11 14 18 10 14 18 10 14 18 10 14 18 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 -49.3806 95.2111 -174.8503 -30.2585 66.6382 -148.77 -85.2299 34.2328 153.2799 47.5521 167.0148 -73.9382 161.244 -79.2933 39.7538 -49.3886 95.2164 -174.8587 -30.2536 66.6296 -148.7653 153.2354 -85.2744 34.1951 -73.9817 47.5085 166.978 39.7104 161.2006 -79.3299 71.7466 -160.7753 -45.9963 -73.931 53.5471 168.3262 71.751 -160.765 -45.9844 -73.9384 53.5457 168.3263 -145.7147 90.6612 -28.3165 90.6719 -32.9522 -151.9299 -28.3105 -151.9346 89.0877 31.0883 149.5386 -87.2479 157.1524 -84.3973 38.8162 -83.6124 34.8379 158.0514 31.1244 -87.2156 149.5753 157.1956 38.8556 -84.3534 -83.5765 158.0835 34.8745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 8515 NPrTT= 40249 LenC2= 7981 LenP2D= 25184. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 3.22D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00364 0.00409 0.00709 0.00837 0.01206 0.01313 0.01416 0.01688 0.02531 0.03807 0.04296 0.04577 0.04913 0.05269 0.05322 0.05505 0.05554 0.05818 0.06167 0.06893 0.07070 0.07121 0.07236 0.07626 0.08675 0.08996 0.09076 0.09869 0.11924 0.12030 0.12680 0.13205 0.13739 0.15610 0.15646 0.15871 0.15999 0.16000 0.16000 0.16006 0.16019 0.16030 0.16190 0.16308 0.17151 0.17490 0.18708 0.19029 0.20819 0.21789 0.22229 0.22476 0.22818 0.26497 0.26855 0.27804 0.28334 0.29259 0.29623 0.29949 0.31048 0.31298 0.31531 0.31603 0.33285 0.33374 0.33378 0.33398 0.33402 0.33480 0.33600 0.33734 0.33743 0.33866 0.35046 0.42940 0.43129 0.47230 0.53708 0.89824 0.93072 0.98968 1.51414 RFO step: Lambda=-9.39190344D-07. 1 2 3 0.00159660 0.00000151 0.00000000 0.00000122 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.81786 3.81735 3.10157 3.06040 3.50265 3.58706 3.10178 3.06031 3.50191 3.58803 2.79085 1.95549 2.79026 1.95536 3.02667 2.89918 2.09055 2.89940 2.09046 2.08328 2.08150 2.08163 2.08331 2.07740 2.08164 2.07396 2.07400 2.07738 2.08161 2.07799 1.95607 1.87587 1.81481 1.95621 1.75661 2.07821 1.95494 1.87618 1.81570 1.95614 1.75626 2.05198 1.85949 2.05016 2.05117 1.86046 2.05121 1.99189 1.91156 1.86675 1.96592 1.82984 1.89099 1.99094 1.91102 1.86691 1.96674 1.83006 1.89135 1.95708 1.82650 1.83102 1.93712 1.98033 1.92311 1.95602 1.83158 1.82698 1.97983 1.93789 1.92289 1.82795 1.84855 1.84827 1.96148 1.97167 1.98958 1.84813 1.82815 1.84861 1.97164 1.98930 1.96169 -0.72477 1.61839 -2.99152 -0.64837 1.26414 -2.67589 -1.28097 0.79556 2.91424 1.03393 3.11046 -1.05405 2.95331 -1.25335 0.86533 -0.72700 1.61792 -2.99394 -0.64902 1.26164 -2.67663 2.91334 -1.28187 0.79502 -1.05445 1.03353 3.11042 0.86574 2.95371 -1.25259 1.17525 -2.88573 -0.84003 -1.08145 1.14076 -3.09673 1.17762 -2.88344 -0.83751 -1.08086 1.14126 -3.09599 -2.65616 1.43396 -0.61956 1.43313 -0.75993 -2.81345 -0.61940 -2.81246 1.41720 1.18939 -3.05793 -0.88131 -2.85708 -0.82122 1.35540 -0.84102 1.19485 -2.91172 1.18052 -0.88981 -3.06637 -2.86701 1.34585 -0.83071 -0.84999 -2.92031 1.18631 0.00004 0.00005 -0.00008 0.00001 0.00010 -0.00001 -0.00009 0.00000 0.00018 -0.00002 -0.00012 0.00002 -0.00006 0.00003 0.00013 -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 0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00017 -0.00008 -0.00005 0.00027 -0.00010 -0.00011 0.00016 -0.00024 0.00007 0.00007 -0.00008 0.00004 0.00017 -0.00023 0.00006 0.00003 -0.00006 0.00003 -0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00005 0.00004 0.00000 0.00003 0.00002 -0.00003 -0.00021 -0.00007 -0.00009 -0.00007 0.00008 0.00006 -0.00010 0.00005 0.00003 -0.00005 -0.00003 -0.00001 0.00001 0.00004 0.00006 -0.00002 0.00000 0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00006 0.00004 -0.00002 0.00002 0.00000 -0.00012 -0.00008 -0.00005 -0.00009 0.00052 -0.00015 -0.00006 -0.00009 0.00052 -0.00015 -0.00013 0.00000 -0.00010 -0.00001 0.00007 0.00017 -0.00005 0.00015 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00004 0.00012 0.00006 -0.00001 0.00012 0.00000 -0.00037 0.00013 0.00004 -0.00009 0.00015 0.00000 -0.00031 -0.00049 -0.00063 -0.00037 -0.00055 -0.00068 -0.00036 0.00028 -0.00026 -0.00023 0.00001 -0.00001 0.00021 0.00036 -0.00021 -0.00018 -0.00002 -0.00005 0.00010 0.00002 0.00003 -0.00035 0.00020 0.00007 0.00000 0.00002 -0.00028 -0.00001 0.00009 0.00014 0.00001 0.00003 -0.00002 0.00001 0.00009 0.00000 -0.00010 0.00002 0.00003 -0.00003 0.00003 -0.00007 0.00002 0.00116 -0.00048 0.00088 -0.00077 0.00098 -0.00067 0.00021 0.00031 0.00019 0.00036 0.00047 0.00035 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0.00012 -0.00007 0.00002 0.00003 -0.00032 0.00015 0.00002 0.00005 0.00007 0.00030 -0.00007 -0.00011 0.00032 -0.00003 -0.00038 0.00001 0.00014 -0.00009 0.00000 -0.00028 0.00024 -0.00003 0.00089 -0.00010 0.00082 -0.00006 0.00087 -0.00275 -0.00227 -0.00280 -0.00236 -0.00189 -0.00241 -0.00236 -0.00189 -0.00242 0.00017 0.00051 0.00010 0.00044 0.00016 0.00049 -0.00270 -0.00263 -0.00233 -0.00242 -0.00236 -0.00206 -0.00237 -0.00230 -0.00200 0.00036 0.00041 0.00050 -0.00048 -0.00043 -0.00034 0.00039 0.00033 0.00042 0.00008 0.00002 0.00011 -0.00050 -0.00018 0.00000 -0.00024 0.00008 0.00026 0.00002 0.00033 0.00052 0.00022 0.00059 0.00066 0.00034 0.00070 0.00078 -0.00024 0.00013 0.00020 0.00068 0.00106 0.00092 0.00066 0.00104 0.00090 0.00025 0.00063 0.00049 0.00030 0.00036 -0.00020 -0.00018 0.00081 -0.00016 -0.00024 -0.00018 0.00098 -0.00017 -0.00064 0.00005 -0.00058 0.00007 0.00044 0.00011 -0.00004 0.00013 -0.00005 -0.00002 -0.00005 -0.00007 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00002 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0.00141 0.00207 0.00174 0.00097 0.00164 0.00130 3.81817 3.81771 3.10137 3.06022 3.50346 3.58690 3.10154 3.06013 3.50289 3.58786 2.79021 1.95554 2.78968 1.95542 3.02711 2.89929 2.09052 2.89952 2.09041 2.08325 2.08146 2.08156 2.08327 2.07739 2.08165 2.07396 2.07401 2.07736 2.08164 2.07832 1.95578 1.87601 1.81499 1.95619 1.75613 2.07855 1.95463 1.87618 1.81592 1.95606 1.75598 2.05165 1.85896 2.05025 2.05071 1.85981 2.05100 1.99243 1.91085 1.86711 1.96608 1.82930 1.89120 1.99146 1.91042 1.86727 1.96682 1.82962 1.89144 1.95712 1.82675 1.83035 1.93744 1.98033 1.92314 1.95607 1.83098 1.82712 1.97994 1.93808 1.92297 1.82828 1.84846 1.84817 1.96189 1.97163 1.98910 1.84816 1.82833 1.84850 1.97166 1.98895 1.96196 -0.72364 1.61879 -2.99075 -0.64832 1.26506 -2.67569 -1.28350 0.79360 2.91163 1.03194 3.10904 -1.05611 2.95126 -1.25482 0.86321 -0.72626 1.61726 -2.99358 -0.65006 1.26211 -2.67755 2.91082 -1.28426 0.79295 -1.05658 1.03153 3.10874 0.86368 2.95178 -1.25419 1.17547 -2.88544 -0.83967 -1.08011 1.14215 -3.09526 1.17741 -2.88363 -0.83770 -1.07931 1.14284 -3.09442 -2.65759 1.43285 -0.62056 1.43207 -0.76067 -2.81408 -0.62046 -2.81320 1.41658 1.18997 -3.05681 -0.87990 -2.85622 -0.81982 1.35709 -0.84060 1.19580 -2.91047 1.18165 -0.88801 -3.06491 -2.86560 1.34792 -0.82898 -0.84902 -2.91867 1.18761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000061 0.008695 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.350499e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 4 4 4 4 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 13 14 5 6 9 15 7 8 10 16 11 19 12 20 12 13 17 14 18 21 22 23 24 25 26 27 28 29 30 2.0203 2.0201 1.6413 1.6195 1.8535 1.8982 1.6414 1.6194 1.8531 1.8987 1.4769 1.0348 1.4765 1.0347 1.6016 1.5342 1.1063 1.5343 1.1062 1.1024 1.1015 1.1016 1.1024 1.0993 1.1016 1.0975 1.0975 1.0993 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 7 7 7 8 8 10 3 3 11 4 4 12 9 9 9 12 12 13 10 10 10 11 11 14 1 1 1 11 11 21 2 2 2 12 12 23 3 3 3 25 25 26 4 4 4 28 28 29 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 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 6 9 15 9 15 15 8 10 16 10 16 16 11 19 19 12 20 20 12 13 17 13 17 17 11 14 18 14 18 18 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 119.0601 112.0747 107.4795 103.9812 112.0827 100.6462 119.0728 112.0096 107.497 104.032 112.0786 100.6264 117.5699 106.541 117.4657 117.5232 106.5967 117.5257 114.1266 109.5241 106.9569 112.6387 104.842 108.3459 114.0723 109.4934 106.9661 112.686 104.8546 108.3664 112.1324 104.6508 104.9095 110.9888 113.4644 110.1862 112.0716 104.9417 104.6784 113.4358 111.0332 110.1738 104.7338 105.914 105.8983 112.3848 112.9681 113.9943 105.8901 104.7453 105.9175 112.9664 113.9787 112.3967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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|-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 5 5 6 6 15 15 5 5 5 6 6 6 9 9 9 7 7 8 8 16 16 7 7 7 8 8 8 10 10 10 3 3 3 19 19 19 4 4 4 20 20 20 9 9 9 13 13 13 17 17 17 9 9 9 12 12 12 17 17 17 10 10 10 11 11 11 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 19 11 19 11 19 25 26 27 25 26 27 25 26 27 12 20 12 20 12 20 28 29 30 28 29 30 28 29 30 12 13 17 12 13 17 11 14 18 11 14 18 10 14 18 10 14 18 10 14 18 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 -41.5261 92.7267 -171.4017 -37.1489 72.43 -153.3173 -73.394 45.5822 166.9735 59.2401 178.2163 -60.3924 169.2121 -71.8117 49.5796 -41.654 92.6999 -171.54 -37.1861 72.2866 -153.3596 166.9221 -73.4456 45.5512 -60.4153 59.217 178.2139 49.603 169.2353 -71.7678 67.337 -165.34 -48.1301 -61.9623 65.3607 -177.4293 67.4727 -165.2089 -47.9857 -61.929 65.3894 -177.3874 -152.1868 82.16 -35.4982 82.1124 -43.5408 -161.199 -35.489 -161.1423 81.1995 68.147 -175.2066 -50.4955 -163.6987 -47.0523 77.6588 -48.1868 68.4596 -166.8293 67.6387 -50.9821 -175.69 -164.2676 77.1116 -47.5964 -48.7008 -167.3216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 0 388.0131999999999 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30BrBrSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.511264 0.000000 4.201792 6.001481 0.000000 6.001862 4.202236 4.314480 0.000000 5.238317 5.232465 1.465126 3.531297 0.000000 4.673660 6.988887 1.443371 5.727411 2.487501 0.000000 5.233068 5.238788 3.531460 1.465127 3.169946 4.961808 0.000000 6.989587 4.674369 5.727444 1.443371 4.961633 7.151693 2.487498 0.000000 2.739097 5.179953 1.728645 4.342288 2.559499 2.529160 3.714976 5.664191 0.000000 5.180051 2.739788 4.342247 1.728634 3.714821 5.664099 2.559489 2.529169 3.752505 0.000000 2.817774 4.254706 2.756375 3.381027 3.058612 3.891887 2.964839 4.539439 1.477192 2.532858 0.000000 4.254385 2.817936 3.380959 2.756373 2.964707 4.539307 3.058670 3.891907 2.532837 1.477199 1.570150 0.000000 1.959217 4.663499 4.033545 4.520845 4.546713 4.935608 4.143018 5.418876 2.429261 3.397413 1.530384 2.612406 0.000000 4.662920 1.959268 4.520668 4.033636 4.142798 5.418553 4.546851 4.935758 3.397313 2.429420 2.612438 1.530430 2.961622 0.000000 4.376998 6.988701 1.720986 4.300670 2.610461 2.632688 3.061241 5.533011 2.726001 4.779706 3.305139 4.230314 4.435868 5.595831 0.000000 6.988566 4.376768 4.300436 1.720981 3.060887 5.532698 2.610466 2.632696 4.779534 2.725939 4.230205 3.304981 5.595767 4.435715 4.631938 0.000000 3.192121 4.866937 2.849124 2.863968 3.152580 4.156814 2.080144 3.949103 2.111789 2.561632 1.139077 2.199688 2.159119 3.507331 2.783537 3.968696 0.000000 4.866383 3.191879 2.863754 2.848989 2.079893 3.948843 3.152497 4.156694 2.561538 2.111757 2.199617 1.139076 3.507225 2.159149 3.968594 2.783243 2.721878 0.000000 2.783210 5.209502 2.386703 5.140288 3.143734 2.698423 4.671600 6.452132 1.028293 4.308646 2.120965 2.913688 2.644608 3.321843 3.625516 5.460211 3.009343 2.927008 0.000000 5.209928 2.784292 5.140349 2.386708 4.671500 6.452149 3.143776 2.698441 4.308760 1.028288 2.913833 2.121026 3.322143 2.644855 5.460519 3.625449 2.927182 3.009352 4.808706 0.000000 2.530616 4.879521 4.798868 4.451895 5.225167 5.830257 4.104128 5.089023 3.351748 3.407561 2.196177 3.092906 1.102760 3.490629 4.900063 5.787584 2.364596 4.115653 3.713564 3.053468 0.000000 2.516605 4.245628 4.642864 5.097828 5.031994 5.405366 4.969114 5.961303 2.959801 3.693958 2.221169 2.787215 1.103609 2.523437 5.328706 6.034812 3.096756 3.694874 2.814674 3.541095 1.786715 0.000000 4.245511 2.516675 5.098001 4.642796 4.969130 5.961430 5.032098 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-0.06881 -0.04611 -0.08287 -0.37838 0.01598 0.21122 -0.27538 -0.22233 -0.01691 -0.20237 -0.22535 0.05754 -0.56877 -0.35848 0.22596 0.02542 0.21172 -0.06620 -0.39307 0.44024 -0.29024 -0.14684 0.41016 -0.16741 -0.14708 0.15311 -0.31864 -0.67157 -0.00033 0.21064 -0.56486 -0.24975 -0.06165 -0.25393 -0.20997 0.18830 0.14385 0.02074 0.45128 0.28058 -0.72102 0.81884 -1.97692 2.76754 -1.63924 -0.22568 0.60792 -0.35919 0.29239 0.27538 -0.16284 -0.65697 -0.00070 0.14092 -0.00585 0.14247 -0.09140 0.24175 -0.03030 0.12232 -0.02217 -0.02260 0.00993 -0.18632 -0.19479 0.03604 0.02054 0.04043 0.00727 -0.00381 -0.02527 -0.01908 0.04556 0.01445 -0.00350 -0.01692 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 1.21369 0.76718 0.94528 1.37431 1.33128 0.17735 0.54093 0.50488 0.02292 0.02964 0.02736 1.21369 0.76718 0.94539 1.37342 1.33203 0.17761 0.54136 0.50426 0.02290 0.02950 0.02752 0.74090 1.22760 0.97430 1.00759 1.16705 0.33665 1.80072 1.79769 1.80043 0.20723 0.20915 0.20798 0.75926 0.71915 0.75610 0.19721 0.45621 0.38278 0.74090 1.22760 0.97430 1.00759 1.16707 0.33660 1.80073 1.79779 1.80033 0.20723 0.20911 0.20802 0.75931 0.72075 0.75446 0.19659 0.45716 0.38242 1.13247 0.85917 0.94399 1.02816 1.04034 1.21378 1.17176 0.32691 0.47404 0.42858 1.13254 0.85903 0.95957 1.01806 1.02075 1.21935 1.17240 0.30304 0.45636 0.40935 1.13247 0.85917 0.94398 1.02816 1.03951 1.21850 1.16788 0.32602 0.47797 0.42554 1.13254 0.85903 0.95957 1.01805 1.02078 1.22071 1.17101 0.30301 0.45778 0.40797 1.15931 0.83099 0.81479 0.83063 1.05531 0.88683 1.13030 0.30934 0.24899 0.42395 1.15931 0.83099 0.81476 0.83062 1.05580 0.88702 1.12965 0.31022 0.24865 0.42338 1.17438 0.81403 0.72590 0.57181 0.79584 0.90259 0.88270 0.00718 0.06167 0.05978 1.17438 0.81403 0.72587 0.57190 0.79666 0.90688 0.87757 0.00751 0.07192 0.04943 1.17437 0.81409 0.71642 0.86510 0.76700 0.92096 0.93559 0.16115 0.16294 0.28506 1.17437 0.81409 0.71641 0.86514 0.76669 0.92342 0.93340 0.16125 0.16772 0.28014 1.17400 0.81426 0.72356 0.81521 1.01316 0.94358 0.86381 0.22615 0.20210 0.10180 1.17400 0.81426 0.72357 0.81523 1.01335 0.93769 0.86952 0.22599 0.19710 0.10698 0.49274 0.17996 0.49273 0.17987 0.48103 0.15628 0.48104 0.15629 0.50844 0.18833 0.51304 0.22107 0.51303 0.22109 0.50844 0.18833 0.49617 0.19643 0.47814 0.17023 0.49410 0.20486 0.49410 0.20485 0.49617 0.19643 0.47814 0.17022 0.0042 0.9707 -0.0193 0.9709 -153.0549 -122.3591 -139.7542 -0.0771 -11.2145 -0.3072 -14.6655 16.0303 -1.3648 -0.0771 -11.2145 -0.3072 0.9335 -138.1155 3.9422 2.6015 -46.5689 2.2948 -1.9462 -33.0065 1.4716 57.5440 -4045.3628 -2403.7273 -1324.1842 6.6451 69.1243 10.8518 7.7126 269.3706 12.9863 -1040.5005 -900.1271 -662.8499 3.4394 106.8941 1.9810 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 0 388.0131999999999 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30BrBrSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.986995 0.000000 4.859094 5.611774 0.000000 5.603150 4.849550 4.561919 0.000000 5.910936 4.844317 1.641281 3.789115 0.000000 5.683986 6.458576 1.619492 6.160410 2.810466 0.000000 4.836081 5.904710 3.787996 1.641389 3.469867 5.391046 0.000000 6.447554 5.671171 6.160530 1.619447 5.391825 7.766418 2.810705 0.000000 3.358356 4.979943 1.853522 4.501793 2.901021 2.740214 3.919077 5.955875 0.000000 4.971560 3.349848 4.502892 1.853129 3.922181 5.956103 2.899670 2.740801 3.838090 0.000000 2.961573 4.414516 2.854912 3.451818 3.315530 4.102085 3.142023 4.735650 1.476852 2.583540 0.000000 4.413257 2.960398 3.452822 2.853617 3.144289 4.735479 3.313435 4.102032 2.584586 1.476544 1.601644 0.000000 2.020326 4.981433 4.182735 4.464970 4.830881 5.186550 4.222112 5.417523 2.459521 3.332782 1.534179 2.609718 0.000000 4.982956 2.020056 4.466191 4.181193 4.223946 5.417188 4.828956 5.186428 3.335206 2.458903 2.610530 1.534296 2.975426 0.000000 4.632193 7.035725 1.898191 4.566837 2.858056 2.921860 3.221155 5.996503 2.887673 5.064518 3.472542 4.420748 4.621157 5.716982 0.000000 7.030008 4.622787 4.564888 1.898706 3.219723 5.994592 2.858888 2.922198 5.062019 2.887359 4.418446 3.469399 5.714420 4.616872 4.938604 0.000000 2.995486 5.127366 2.925758 2.866861 3.317754 4.374761 2.182229 4.130028 2.087566 2.607670 1.106273 2.167220 2.155449 3.485237 2.939487 4.066292 0.000000 5.128498 2.998698 2.867872 2.923237 2.184307 4.130538 3.314651 4.372995 2.609222 2.087387 2.167360 1.106226 3.484862 2.155783 4.067417 2.934606 2.576798 0.000000 3.863861 4.754866 2.366111 5.259112 3.329542 2.723444 4.865036 6.703648 1.034799 4.337530 2.159076 2.919553 2.812861 3.197298 3.743684 5.653164 3.014570 2.912017 0.000000 4.743293 3.853412 5.260309 2.366464 4.868130 6.703792 3.328651 2.725395 4.337567 1.034730 2.918808 2.159399 3.194934 2.813057 5.656133 3.744060 2.910344 3.014715 4.837905 0.000000 2.534505 4.929356 5.021685 4.244901 5.424371 6.162298 4.270545 4.898345 3.423642 3.017368 2.186469 2.766069 1.102422 3.045488 5.353855 5.687461 2.560127 3.808854 3.803542 2.555509 0.000000 2.537739 4.878315 4.533806 5.347941 5.252700 5.258313 5.207976 6.331978 2.692926 3.998458 2.216465 3.044988 1.101484 2.889979 5.268968 6.412553 3.094595 3.859503 2.625697 3.900527 1.807386 0.000000 4.869930 2.538014 5.345793 4.535396 5.209331 6.327189 5.251161 5.262961 3.994958 2.695261 3.040998 2.216274 2.882636 1.101552 6.412109 5.269452 3.856239 3.095328 3.896211 2.628609 2.625067 2.746447 0.000000 4.943739 2.534681 4.245445 5.020269 4.268540 4.896492 5.423817 6.162893 3.023369 3.423750 2.771724 2.187144 3.054233 1.102439 5.691199 5.345978 3.813642 2.557803 2.561038 3.806324 3.435406 2.640538 1.807319 0.000000 5.695955 7.722359 2.423435 5.191875 3.124537 3.084742 3.862188 6.605375 3.821642 5.886965 4.497850 5.286023 5.705066 6.582618 1.099313 5.262526 3.971075 4.767999 4.569950 6.554134 6.432994 6.319981 7.352413 6.537515 0.000000 4.495366 6.751289 2.441969 3.632482 2.916335 3.800405 2.170117 4.975425 3.114629 4.367950 3.202776 4.019114 4.375334 5.456746 1.101556 4.222178 2.393521 3.770705 4.092667 4.907613 4.912278 5.195179 6.068561 5.641239 1.828726 0.000000 4.036274 7.553473 2.439045 5.270768 3.745725 3.111911 3.872169 6.628006 2.897755 5.578666 3.598010 4.846252 4.438535 6.026475 1.097490 5.877393 3.143699 4.679084 3.707008 6.033925 5.257276 5.026008 6.618174 5.894182 1.831546 1.844217 0.000000 7.547082 4.024086 5.269392 2.439409 3.871779 6.626313 3.746283 3.112319 5.576722 2.897564 4.843997 3.594925 6.023469 4.433724 5.877779 1.097516 4.677845 3.139431 6.031489 3.707374 5.888305 6.619481 5.027393 5.248011 6.251890 5.199169 6.777390 0.000000 7.716463 5.685912 5.189110 2.424057 3.859122 6.602897 3.126021 3.085101 5.884130 3.821444 5.283949 4.494907 6.580687 5.701001 5.261733 1.099301 4.767118 3.966078 6.550819 4.570705 6.535670 7.352897 6.320836 6.425421 5.421297 4.488631 6.250927 1.831540 0.000000 6.747795 4.489805 3.630068 2.442473 2.168185 4.973171 2.917105 3.800716 4.364678 3.113941 4.016085 3.198867 5.453408 4.370175 4.221929 1.101539 3.769526 2.387867 4.903642 4.092378 5.636501 6.067068 5.193507 4.902721 4.489397 3.699703 5.198380 1.844062 1.828829 0.000000 0.2469427 0.1566887 0.1506939 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= 202 202 203 203 203 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8515 NPrTT= 40249 LenC2= 7899 LenP2D= 24632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 3.29D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1468.03120868972 -1468.01523639695 0.015972292764 -1468.62249298229 -0.607256585337 -1468.64543511445 -0.022942132157 -1468.84441378106 -0.198978666613 -1468.85277829977 -0.008364518715 -1468.85607468580 -0.003296386022 -1468.85648189569 -0.000407209896 -1468.85649331314 -0.000011417450 -1468.85649373246 -0.000000419321 -1468.85649388276 -0.000000150295 -1468.85649388498 -0.000000002226 -1468.85649388505 -0.000000000065 -1468.85649388506 -0.000000000015 -1468.85649388507 -0.000000000004 -1468.85649389 15 1.448886697577e+03 -6.616174179858e+03 2.117266762672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886339. IVT= 148390 IEndB= 148390 NGot= 939524096 MDV= 712072526 LenX= 712072526 LenY= 712029649 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.65809053e-03 3.81912831e-01 -7.59071874e-03 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 35 35 16 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018662715 0.017204699 0.021795452 0.018761052 0.015974614 -0.022456669 0.021851847 0.058659310 0.094191016 -0.021328355 0.054883624 -0.096492261 0.136576479 -0.057778945 -0.080068354 -0.166688907 -0.010649464 -0.088763225 -0.137129121 -0.053012778 0.082318741 0.166601039 -0.008624202 0.089137938 0.017559161 0.027765078 0.006576383 -0.017223779 0.027757392 -0.007724107 -0.006928179 -0.017266151 0.010154952 0.006738680 -0.017660107 -0.009373799 0.011371985 0.005845276 0.000526967 -0.011203508 0.005954093 -0.000759466 0.009480411 -0.037232042 0.087070653 -0.009898260 -0.040665287 -0.085499487 -0.002422352 0.011463687 -0.016570028 0.002540003 0.012162673 0.016015427 -0.007331268 -0.010112632 -0.002853300 0.007229504 -0.010016669 0.003233780 -0.001419014 -0.000381763 -0.000240412 -0.005895390 -0.001388144 0.002203191 0.005879063 -0.001528123 -0.002126914 0.001392273 -0.000397914 0.000259699 -0.002780992 0.000639165 -0.013046705 -0.004758906 0.006844141 -0.013081631 -0.003743628 0.006383405 -0.008782823 0.003828680 0.006660387 0.008534270 0.002796586 0.001144713 0.013010714 0.004807611 0.007371962 0.012810000 0.166688907 0.044730573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1469.02865273614 -1469.02868360417 -0.000030868038 -1469.02867626639 0.000007337782 -1469.02868455944 -0.000008293044 -1469.02868465742 -0.000000097989 -1469.02868475301 -0.000000095590 -1469.02868476897 -0.000000015955 -1469.02868476936 -0.000000000395 -1469.02868476943 -0.000000000065 -1469.02868476938 0.000000000045 -1469.02868477 10 1.446211954342e+03 -6.449982172732e+03 2.036225444299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886339. IVT= 148390 IEndB= 148390 NGot= 939524096 MDV= 712072526 LenX= 712072526 LenY= 712029649 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.326494 -88.326488 -18.786538 -18.786520 -18.785271 -18.785217 -14.060553 -14.060496 -9.991430 -9.991353 -9.988437 -9.988415 -9.961668 -9.961636 -7.917166 -7.917153 -5.936754 -5.936740 -5.935957 -5.935948 -5.934123 -5.934109 -0.999747 -0.998213 -0.901220 -0.899633 -0.883733 -0.859464 -0.778739 -0.773186 -0.737787 -0.734870 -0.710391 -0.675553 -0.627420 -0.613055 -0.607120 -0.572400 -0.506879 -0.498404 -0.490668 -0.479624 -0.461025 -0.445994 -0.445021 -0.440741 -0.439159 -0.428148 -0.427379 -0.411276 -0.408715 -0.402639 -0.392258 -0.388787 -0.377128 -0.366434 -0.344910 -0.290638 -0.289116 -0.273275 -0.271665 -0.265587 -0.263860 -0.263506 -0.261423 -0.258841 -0.258599 -0.257602 -0.257234 -0.252325 -0.231547 -0.109972 -0.107660 -0.087583 -0.068105 -0.061839 -0.061770 -0.029819 -0.028166 -0.015849 -0.006832 0.007239 0.013215 0.033170 0.033701 0.040365 0.051247 0.059033 0.063792 0.083149 0.086285 0.100616 0.101029 0.110219 0.119526 0.123360 0.126451 0.133782 0.141156 0.146559 0.152620 0.161927 0.163898 0.173309 0.193596 0.199255 0.221760 0.235654 0.238907 0.256597 0.258011 0.263513 0.271559 0.288361 0.290426 0.304337 0.341341 0.354613 0.371253 0.372262 0.390279 0.392735 0.412608 0.423236 0.428595 0.442738 0.443791 0.453509 0.456799 0.461990 0.466551 0.473012 0.488111 0.511060 0.532934 0.542495 0.549939 0.558616 0.603080 0.605289 0.637897 0.646136 0.656157 0.688951 0.690307 0.693254 0.695773 0.722196 0.768157 0.771289 0.787435 0.823908 0.824997 0.831035 0.836200 0.853175 0.883605 0.897609 0.898759 0.936067 0.948409 0.980446 1.002964 1.026219 1.053246 1.054155 1.065751 1.079209 1.106269 1.129030 1.133337 1.183580 1.195485 1.218792 1.247381 1.300905 1.321811 1.364385 1.374106 1.479864 1.556309 1.566931 5.017218 5.039554 5.044862 5.049203 5.062373 5.076577 6.051793 7.149214 7.259217 7.276882 22.419333 22.511189 22.514764 22.548842 22.578396 22.629242 31.394645 31.446827 41.392911 41.402275 41.424975 41.425522 191.474714 191.478352 121.098494 121.098495 29.118825 29.118835 29.119255 29.119256 22.047215 22.047393 15.958801 15.957613 15.957327 15.958527 15.953097 15.953107 18.407663 18.407674 17.471019 17.471026 17.475242 17.475253 17.477319 17.477335 2.536711 2.567217 2.814224 2.858602 1.822631 1.995206 1.203635 0.883085 1.653997 1.855807 1.368973 1.287718 1.487072 2.276218 2.197345 1.438579 1.684136 1.700501 1.379129 1.446241 1.800186 1.576029 1.726438 1.818925 1.129178 1.163717 1.430823 1.728465 1.289333 1.530516 1.390172 1.981639 1.276954 1.006800 1.120727 1.728594 2.080677 2.126564 2.090413 1.856371 1.634701 1.769196 1.416761 1.412624 1.994695 0.847118 1.823137 1.796852 1.932571 3.224295 3.264353 1.298982 1.435236 2.864682 2.885377 2.583287 2.506096 2.701164 2.547843 0.780179 1.118659 0.808752 0.490408 0.373598 0.456246 1.068300 0.930122 0.878917 1.127969 1.208934 1.266381 1.343238 1.375916 1.117774 1.465820 1.460342 1.118831 1.385263 1.031021 1.373415 1.477231 1.460843 1.767445 1.679963 1.582677 1.472030 1.483156 1.528834 1.461592 1.496662 1.509031 1.341019 1.800511 1.647350 1.802897 2.378974 2.115892 1.436562 2.241127 1.300156 2.172782 2.129653 1.856746 2.242156 1.632145 1.400151 1.830941 1.621897 1.697823 2.592707 1.387873 2.340106 2.627701 2.381429 2.187898 2.186901 2.440670 2.063215 2.426789 2.498773 2.424038 2.631627 2.601082 2.664993 2.650385 2.687818 2.526927 2.730938 2.668467 2.964084 2.978911 2.750253 2.911085 2.922005 2.945937 3.019588 2.899885 2.971726 2.834303 3.016115 2.714872 2.916094 2.907850 2.689196 2.823446 2.728317 2.874932 2.685842 2.970191 3.331721 3.392710 3.219096 3.021020 3.325852 3.527098 3.349746 4.727549 4.338107 4.585181 4.649628 13.826887 13.828373 13.842444 13.855639 13.872120 13.849184 3.104239 7.970814 29.633057 24.996071 57.405111 57.395342 57.395204 57.398855 57.392052 57.378095 80.073978 80.072041 105.856611 105.855421 105.853989 105.854256 495.257355 495.261560 1.446211954342D+03 PT5187.100S Fri Mar 9 02:10:33 2018 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 Br Br S S O O O O N N C C C C C C H H H H H H H H H H H H H H 0.065182 0.065131 1.251972 1.252034 -0.619190 -0.550449 -0.619193 -0.550447 -0.690440 -0.690402 0.004124 0.003835 -0.802684 -0.802627 -0.877636 -0.877691 0.327305 0.327403 0.362691 0.362680 0.303233 0.265895 0.265885 0.303227 0.307408 0.351624 0.301041 0.301051 0.307398 0.351640 0.00000 -18.78522 -14.06055 -14.06050 -9.99143 -9.99135 -9.98844 -9.98842 -9.96167 -9.96164 -7.91717 -7.91715 -5.93675 -5.93674 -5.93596 -5.93595 -5.93412 -5.93411 -0.99975 -0.99821 -0.90122 -0.89963 -0.88373 -0.85946 -0.77874 -0.77319 -0.73779 -0.73487 -0.71039 -0.67555 -0.62742 -0.61306 -0.60712 -0.57240 -0.50688 -0.49840 -0.49067 -0.47962 -0.46103 -0.44599 -0.44502 -0.44074 -0.43916 -0.42815 -0.42738 -0.41128 -0.40871 -0.40264 -0.39226 -0.38879 -0.37713 -0.36643 -0.34491 -0.29064 -0.28912 -0.27328 -0.27167 -0.26559 -0.26386 -0.26351 -0.26142 -0.25884 -0.25860 -0.25760 -0.25723 -0.25233 -0.23155 -0.10997 -0.10766 -0.08758 -0.06810 -0.06184 -0.06177 -0.02982 -0.02817 -0.01585 -0.00683 0.00724 0.01321 0.03317 0.03370 0.04037 0.05125 0.05903 0.06379 0.08315 0.08628 0.10062 0.10103 0.11022 0.11953 0.12336 0.12645 0.13378 0.14116 0.14656 0.15262 0.16193 0.16390 0.17331 0.19360 0.19925 0.22176 0.23565 0.23891 0.25660 0.25801 0.26351 0.27156 0.28836 0.29043 0.30434 0.34134 0.35461 0.37125 0.37226 0.39028 0.39273 0.41261 0.42324 0.42860 0.44274 0.44379 0.45351 0.45680 0.46199 0.46655 0.47301 0.48811 0.51106 0.53293 0.54250 0.54994 0.55862 0.60308 0.60529 0.63790 0.64614 0.65616 0.68895 0.69031 0.69325 0.69577 0.72220 0.76816 0.77129 0.78744 0.82391 0.82500 0.83103 0.83620 0.85317 0.88360 0.89761 0.89876 0.93607 0.94841 0.98045 1.00296 1.02622 1.05325 1.05416 1.06575 1.07921 1.10627 1.12903 1.13334 1.18358 1.19548 1.21879 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6PZ 10 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 1.21470 0.76936 1.20375 1.36386 1.07884 0.40570 0.55331 0.30548 0.02627 0.02742 0.02378 1.21469 0.76934 1.19995 1.36023 1.08620 0.40261 0.55009 0.31158 0.02621 0.02732 0.02400 0.74106 1.22735 0.97773 1.00572 1.15661 0.53560 1.79681 1.79579 1.79761 0.20800 0.21033 0.20907 0.70822 0.67387 0.70686 0.27897 0.48230 0.44392 0.74106 1.22735 0.97773 1.00572 1.15655 0.53573 1.79680 1.79593 1.79747 0.20799 0.21031 0.20910 0.70825 0.67567 0.70497 0.27761 0.48536 0.44218 1.13281 0.85900 0.96973 1.02319 0.94333 1.15950 1.17161 0.35715 0.48330 0.47927 1.13289 0.85886 0.98252 1.01984 0.90334 1.21757 1.13592 0.33051 0.50334 0.44318 1.13281 0.85900 0.96973 1.02318 0.94072 1.16882 1.16486 0.35574 0.48830 0.47568 1.13289 0.85886 0.98254 1.01983 0.90284 1.21753 1.13644 0.33015 0.50395 0.44281 1.15962 0.83069 0.84247 0.86874 1.05692 0.84069 1.06590 0.30638 0.22119 0.35369 1.15962 0.83069 0.84230 0.86839 1.05735 0.84525 1.06151 0.30679 0.22053 0.35382 1.17439 0.81401 0.72956 0.58617 0.78623 0.91701 0.87839 -0.00244 0.10139 0.07245 1.17439 0.81401 0.72955 0.58624 0.78708 0.92193 0.87263 -0.00121 0.11458 0.05970 1.17444 0.81411 0.72162 0.85052 0.87536 0.91251 0.80302 0.24129 0.15397 0.17762 1.17444 0.81411 0.72160 0.85024 0.87358 0.91280 0.80458 0.24071 0.15793 0.17414 1.17431 0.81417 0.73732 0.82467 1.00076 0.91103 0.77826 0.21642 0.18671 0.10425 1.17431 0.81417 0.73730 0.82480 1.00120 0.90070 0.78794 0.21630 0.18281 0.10847 0.50306 0.17577 0.50317 0.17583 0.48756 0.19344 0.48751 0.19317 0.50891 0.21757 0.50981 0.21055 0.50986 0.21066 0.50884 0.21735 0.50057 0.21040 0.49143 0.17232 0.49914 0.20823 0.49914 0.20814 0.50057 0.21042 0.49144 0.17229 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 Br Br S S O O O O N N C C C C C C H H H H H H H H H H H H H H 0.027530 0.027780 1.044207 1.044240 -0.578895 -0.527973 -0.578840 -0.527835 -0.546292 -0.546252 -0.057154 -0.058897 -0.724458 -0.724127 -0.747901 -0.747991 0.321172 0.321001 0.319001 0.319311 0.273527 0.279641 0.279486 0.273811 0.289032 0.336243 0.292632 0.292724 0.289003 0.336272 0.00000 -3.37253229e-04 6.61279946e-01 -1.79720362e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0009 1.6808 -0.0457 1.6814 -149.8869 -119.2733 -150.9121 -0.1245 -12.2763 -0.6308 -9.8628 20.7508 -10.8880 -0.1245 -12.2763 -0.6308 0.3349 -106.4351 3.4411 2.2458 -45.4802 2.0621 -1.9497 -31.0870 0.7243 53.8193 -3723.8508 -2232.7709 -2401.0455 4.1196 11.1605 7.1815 -9.6494 182.5667 1.8986 -890.8442 -1015.2981 -859.6447 -2.1740 106.1891 -0.9118 0 -1469.0286848 5.48E-9 7.717E-5 -7.3327629,15.4277145,-8.0949516,-0.0925823,-9.1271321,-0.4690171 C01 [X(C6H14Br2N2O4S2)] -0.0003373 0.6612799 -0.017972 @ -0.000036466 0.000008240 0.000024146 0.000032598 -0.000001383 -0.000041078 -0.000012329 -0.000139363 -0.000087725 0.000021678 -0.000185061 0.000111312 -0.000045184 0.000069605 0.000062266 -0.000016949 -0.000021388 0.000014353 0.000060436 0.000058252 -0.000057782 0.000012533 -0.000019368 -0.000011682 0.000104560 0.000267418 0.000237917 -0.000064293 0.000264928 -0.000259245 -0.000168482 -0.000123433 -0.000106128 0.000121190 -0.000145430 0.000103474 0.000009708 -0.000027757 -0.000071425 -0.000013557 -0.000019324 0.000074507 -0.000015138 -0.000060967 -0.000011979 0.000040416 -0.000046009 0.000017617 0.000055086 0.000005363 -0.000025657 -0.000044050 0.000012078 0.000011495 -0.000011719 -0.000016914 -0.000029004 -0.000013418 0.000008920 0.000029239 0.000001296 0.000014593 -0.000022290 -0.000034524 -0.000007775 0.000045401 0.000029277 -0.000018273 -0.000059631 -0.000001731 -0.000001625 0.000013298 -0.000041899 0.000018060 0.000018836 0.000008242 0.000023826 0.000007911 0.000051172 0.000036549 0.000040686 -0.000043000 0.000027575 -0.000035071 0.000035178 0.000017905 0.000000746 -0.000020630 0.000000758 0.000005493 388.0131999999999 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30BrBrSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000261073 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C6H14Br2N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.0131999999999 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30BrBrSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7535.inp" -scrdir="/scratch/" chk=000261073-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 000261073 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 79 79 32 32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000336 0.000089 0.072663 0.021258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.823290e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.5161926520 206 454 206 71 71 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 30 30 30 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 0 388.0131999999999 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30BrBrSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.986994 0.000000 4.859093 5.611773 0.000000 5.603150 4.849549 4.561918 0.000000 5.910936 4.844317 1.641280 3.789115 0.000000 5.683986 6.458575 1.619493 6.160409 2.810465 0.000000 4.836081 5.904709 3.787995 1.641389 3.469867 5.391046 0.000000 6.447554 5.671171 6.160529 1.619447 5.391825 7.766418 2.810704 0.000000 3.358357 4.979942 1.853522 4.501792 2.901020 2.740214 3.919077 5.955874 0.000000 4.971560 3.349848 4.502891 1.853130 3.922181 5.956102 2.899670 2.740801 3.838089 0.000000 2.961573 4.414515 2.854911 3.451818 3.315529 4.102085 3.142023 4.735650 1.476852 2.583539 0.000000 4.413257 2.960398 3.452821 2.853617 3.144289 4.735479 3.313435 4.102032 2.584586 1.476544 1.601644 0.000000 2.020326 4.981433 4.182735 4.464969 4.830880 5.186549 4.222112 5.417522 2.459521 3.332782 1.534180 2.609717 0.000000 4.982957 2.020055 4.466190 4.181192 4.223945 5.417187 4.828956 5.186427 3.335205 2.458903 2.610530 1.534296 2.975426 0.000000 4.632192 7.035724 1.898191 4.566836 2.858055 2.921861 3.221155 5.996502 2.887673 5.064517 3.472542 4.420747 4.621157 5.716982 0.000000 7.030008 4.622786 4.564887 1.898706 3.219724 5.994592 2.858888 2.922198 5.062018 2.887359 4.418446 3.469399 5.714420 4.616871 4.938604 0.000000 2.995486 5.127366 2.925758 2.866861 3.317753 4.374760 2.182230 4.130028 2.087565 2.607670 1.106272 2.167219 2.155448 3.485237 2.939487 4.066293 0.000000 5.128499 2.998697 2.867872 2.923237 2.184307 4.130537 3.314652 4.372995 2.609222 2.087387 2.167361 1.106226 3.484863 2.155783 4.067417 2.934605 2.576798 0.000000 3.863860 4.754866 2.366111 5.259112 3.329542 2.723444 4.865036 6.703647 1.034799 4.337529 2.159075 2.919553 2.812860 3.197298 3.743684 5.653164 3.014569 2.912017 0.000000 4.743293 3.853411 5.260308 2.366465 4.868129 6.703792 3.328652 2.725395 4.337567 1.034730 2.918808 2.159399 3.194934 2.813057 5.656133 3.744060 2.910344 3.014716 4.837904 0.000000 2.534505 4.929356 5.021685 4.244901 5.424371 6.162298 4.270546 4.898345 3.423643 3.017368 2.186470 2.766069 1.102422 3.045489 5.353855 5.687461 2.560127 3.808855 3.803542 2.555509 0.000000 2.537739 4.878315 4.533805 5.347940 5.252699 5.258313 5.207976 6.331977 2.692927 3.998457 2.216465 3.044987 1.101484 2.889979 5.268968 6.412553 3.094594 3.859503 2.625697 3.900527 1.807386 0.000000 4.869930 2.538014 5.345792 4.535396 5.209330 6.327189 5.251162 5.262961 3.994958 2.695261 3.040998 2.216274 2.882637 1.101553 6.412110 5.269452 3.856239 3.095329 3.896211 2.628609 2.625067 2.746448 0.000000 4.943739 2.534681 4.245445 5.020270 4.268540 4.896492 5.423817 6.162893 3.023368 3.423750 2.771725 2.187145 3.054234 1.102439 5.691199 5.345978 3.813642 2.557804 2.561039 3.806324 3.435406 2.640538 1.807319 0.000000 5.695955 7.722359 2.423436 5.191875 3.124537 3.084742 3.862189 6.605375 3.821642 5.886965 4.497850 5.286023 5.705066 6.582619 1.099314 5.262527 3.971075 4.767999 4.569951 6.554135 6.432995 6.319981 7.352414 6.537515 0.000000 4.495366 6.751289 2.441969 3.632482 2.916335 3.800405 2.170118 4.975425 3.114629 4.367950 3.202776 4.019114 4.375334 5.456747 1.101555 4.222179 2.393522 3.770705 4.092667 4.907614 4.912279 5.195180 6.068562 5.641239 1.828726 0.000000 4.036274 7.553472 2.439045 5.270768 3.745724 3.111911 3.872170 6.628006 2.897755 5.578666 3.598010 4.846252 4.438535 6.026475 1.097490 5.877393 3.143699 4.679085 3.707007 6.033926 5.257277 5.026008 6.618174 5.894183 1.831546 1.844217 0.000000 7.547083 4.024087 5.269391 2.439409 3.871779 6.626313 3.746283 3.112319 5.576721 2.897565 4.843997 3.594926 6.023469 4.433724 5.877778 1.097515 4.677845 3.139430 6.031489 3.707375 5.888305 6.619481 5.027393 5.248011 6.251890 5.199169 6.777390 0.000000 7.716463 5.685912 5.189110 2.424057 3.859123 6.602897 3.126020 3.085101 5.884130 3.821445 5.283949 4.494908 6.580687 5.701001 5.261733 1.099302 4.767119 3.966078 6.550819 4.570706 6.535671 7.352897 6.320836 6.425422 5.421298 4.488631 6.250927 1.831539 0.000000 6.747795 4.489805 3.630067 2.442473 2.168185 4.973170 2.917105 3.800716 4.364678 3.113942 4.016085 3.198867 5.453408 4.370175 4.221929 1.101539 3.769527 2.387866 4.903642 4.092378 5.636502 6.067068 5.193507 4.902721 4.489397 3.699703 5.198380 1.844062 1.828830 0.000000 C6H14Br2N2O4S2 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 0 388.0131999999999 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30BrBrSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2469427 0.1566887 0.1506940 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= 8515 NPrTT= 40249 LenC2= 7899 LenP2D= 24632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 3.29D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 203 203 203 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1468.10353836850 -1467.43759189888 0.665946469622 -1468.09360051124 -0.656008612361 -1466.29738279252 1.796217718718 -1468.79607932090 -2.498696528385 -1468.67971656448 0.116362756424 -1468.74916362666 -0.069447062182 -1469.02559971469 -0.276436088027 -1469.02802481819 -0.002425103499 -1469.02862451537 -0.000599697181 -1469.02864092381 -0.000016408437 -1469.02864221883 -0.000001295021 -1469.02864277511 -0.000000556287 -1469.02864289385 -0.000000118733 -1469.02864290310 -0.000000009256 -1469.02864290903 -0.000000005928 -1469.02864290956 -0.000000000533 -1469.02864290960 -0.000000000039 -1469.02864290964 -0.000000000038 -1469.02864291 19 1.446211921729e+03 -6.449982367714e+03 2.036225610424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886675. IVT= 148726 IEndB= 148726 NGot= 939524096 MDV= 712072190 LenX= 712072190 LenY= 712029313 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523586 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747069. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 3.82D+02 6.06D+00. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 3.06D+02 2.93D+00. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 1.11D+00 1.42D-01. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 6.29D-04 2.23D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 7.37D-08 2.27D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 8.80D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 1.59D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 445 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.989 0.008 157.684 -2.780 -0.057 158.672 421.349 0.155 291.096 -22.179 -0.706 334.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2239.400S Fri Mar 9 02:20:03 2018 -88.32650 -88.32649 -18.78654 -18.78651 -18.78525 -18.78520 -14.06056 -14.06050 -9.99142 -9.99135 -9.98844 -9.98842 -9.96167 -9.96164 -7.91717 -7.91715 -5.93675 -5.93674 -5.93596 -5.93595 -5.93412 -5.93411 -0.99974 -0.99821 -0.90122 -0.89963 -0.88373 -0.85946 -0.77874 -0.77319 -0.73779 -0.73487 -0.71039 -0.67555 -0.62742 -0.61306 -0.60712 -0.57240 -0.50688 -0.49840 -0.49067 -0.47962 -0.46103 -0.44599 -0.44502 -0.44074 -0.43916 -0.42815 -0.42738 -0.41128 -0.40872 -0.40264 -0.39226 -0.38879 -0.37713 -0.36644 -0.34491 -0.29064 -0.28911 -0.27327 -0.27165 -0.26558 -0.26386 -0.26350 -0.26142 -0.25884 -0.25859 -0.25761 -0.25723 -0.25233 -0.23154 -0.10997 -0.10766 -0.08759 -0.06811 -0.06184 -0.06178 -0.02982 -0.02816 -0.01584 -0.00682 0.00725 0.01323 0.03320 0.03376 0.04040 0.05125 0.05903 0.06380 0.08316 0.08629 0.10062 0.10104 0.11023 0.11953 0.12337 0.12645 0.13377 0.14116 0.14656 0.15264 0.16192 0.16392 0.17331 0.19361 0.19925 0.22178 0.23565 0.23891 0.25658 0.25798 0.26349 0.27156 0.28833 0.29043 0.30434 0.34132 0.35461 0.37128 0.37225 0.39027 0.39272 0.41259 0.42323 0.42856 0.44278 0.44383 0.45346 0.45676 0.46200 0.46659 0.47303 0.48815 0.51104 0.53289 0.54249 0.54991 0.55861 0.60308 0.60529 0.63789 0.64614 0.65616 0.68895 0.69028 0.69324 0.69575 0.72220 0.76818 0.77129 0.78743 0.82391 0.82500 0.83103 0.83621 0.85319 0.88360 0.89762 0.89876 0.93607 0.94841 0.98045 1.00296 1.02623 1.05326 1.05415 1.06574 1.07920 1.10628 1.12903 1.13333 1.18358 1.19549 1.21880 1.24740 1.30090 1.32181 1.36439 1.37413 1.47987 1.55632 1.56694 5.01721 5.03955 5.04487 5.04921 5.06237 5.07657 6.05177 7.14918 7.25921 7.27687 22.41933 22.51118 22.51476 22.54884 22.57840 22.62925 31.39464 31.44682 41.39292 41.40229 41.42499 41.42553 191.47471 191.47835 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 Br Br S S O O O O N N C C C C C C H H H H H H H H H H H H H H 0.027526 0.027779 1.044042 1.044200 -0.578813 -0.527961 -0.578805 -0.527815 -0.546286 -0.546338 -0.057204 -0.058717 -0.724483 -0.724155 -0.747801 -0.747965 0.321188 0.320949 0.319010 0.319323 0.273545 0.279647 0.279485 0.273827 0.289036 0.336193 0.292630 0.292722 0.289012 0.336228 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 Br S S O O O O N N C C C C C C 0.027526 0.027779 1.044042 1.044200 -0.578813 -0.527961 -0.578805 -0.527815 -0.227276 -0.227015 0.263984 0.262233 -0.171290 -0.170844 0.170058 0.169997 0.00000 -5.50871194e-04 -6.61062773e-01 -1.65423370e-02 2.10988628e+02 7.68572203e-03 1.57683630e+02 -2.77973297e+00 -5.67075843e-02 1.58672005e+02 -10.8075 -9.2449 -6.5451 -0.0005 0.0007 0.0011 30.4630 31.4579 45.8197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3982 31.4377 45.8117 49.0162 76.0909 79.7776 89.0174 106.7681 117.8872 139.2908 150.6479 152.7512 167.0972 183.6552 207.6665 217.5914 234.4573 252.8048 257.1295 264.2694 273.3447 276.9853 328.9152 341.4692 343.8533 391.3402 396.3532 415.2757 452.8905 481.1041 504.6758 559.3214 563.1266 621.4371 686.1397 740.1960 746.8979 796.9906 806.4556 830.7739 841.5640 888.0490 905.4855 906.6317 1001.1322 1002.9633 1009.5005 1011.1893 1043.7248 1052.2521 1071.0154 1080.2000 1166.7627 1173.4809 1217.6528 1227.0372 1266.6483 1285.1683 1297.3704 1323.9210 1324.7622 1347.8888 1404.3314 1410.7909 1412.2480 1421.4875 1437.0847 1440.8769 1441.1562 1446.9179 3002.9180 3003.8179 3009.1934 3011.0673 3033.9967 3041.2071 3117.6521 3121.6970 3152.8767 3153.5963 3189.0480 3189.2191 3408.0448 3409.5582 9.7862 11.2089 8.0173 12.5651 6.2274 8.9413 4.7490 5.2016 4.0262 12.8448 7.1346 3.3373 3.0307 3.8454 1.2003 1.3158 3.7468 4.5437 3.3485 6.1302 7.4450 3.5870 4.9137 6.2283 5.1665 5.6077 3.9560 2.0763 3.6155 3.4135 3.6281 5.3680 5.7816 6.0142 3.4631 2.5753 2.4931 12.4324 10.4366 2.0258 1.8270 3.3477 4.6274 4.0263 1.3163 1.2794 2.0687 1.8346 1.5374 1.5649 3.2090 3.2941 1.5168 1.4430 1.1734 1.1911 1.1148 1.1818 1.2134 1.1341 1.1331 1.3577 1.1049 1.0511 1.0474 1.1727 1.1015 1.0945 1.0610 1.0690 1.0782 1.0750 1.0361 1.0358 1.0567 1.0572 1.1095 1.1097 1.1060 1.1061 1.1079 1.1079 1.0759 1.0758 0.0053 0.0065 0.0099 0.0178 0.0212 0.0335 0.0222 0.0349 0.0330 0.1468 0.0954 0.0459 0.0499 0.0764 0.0305 0.0367 0.1213 0.1711 0.1304 0.2522 0.3277 0.1621 0.3132 0.4279 0.3599 0.5060 0.3662 0.2110 0.4369 0.4655 0.5444 0.9894 1.0802 1.3684 0.9606 0.8313 0.8194 4.6528 3.9992 0.8238 0.7624 1.5555 2.2354 1.9499 0.7773 0.7583 1.2421 1.1053 0.9868 1.0209 2.1688 2.2646 1.2166 1.1708 1.0250 1.0566 1.0538 1.1500 1.2033 1.1712 1.1717 1.4533 1.2839 1.2326 1.2308 1.3961 1.3403 1.3388 1.2984 1.3186 5.7284 5.7150 5.5277 5.5332 5.7312 5.7611 6.3537 6.3716 6.4778 6.4815 6.6387 6.6395 7.3624 7.3688 0.7161 0.4695 0.5114 1.3897 3.8372 16.8624 0.0718 5.3990 6.2225 0.0851 14.4583 0.7841 3.1223 0.6581 3.5988 3.4390 3.2179 1.3185 0.0049 8.6211 1.3946 15.4744 5.3645 19.0599 54.5071 106.3043 22.5545 6.8658 14.7632 135.3139 1.2938 8.0095 24.1398 3.6473 125.5807 72.5320 81.4151 9.6175 134.0735 7.0004 7.1741 0.3717 120.7259 5.5903 8.4990 32.7494 21.0200 27.9865 189.5509 1.6718 2.6305 3.3734 35.7720 28.3373 1.8680 44.0391 11.5907 34.7094 0.3370 9.8645 12.1342 19.0913 5.7135 4.8112 3.0516 4.4008 0.7894 11.4907 3.1428 36.1685 10.4170 9.7613 1.9844 52.9917 31.1449 9.5249 0.5467 9.3597 0.2588 35.2469 2.4613 0.2435 15.7315 16.5872 35 35 16 16 8 8 8 8 7 7 6 6 6 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