Gaussian 09 GINC-KIMIK2077 CBGUSER 000299809 EM64L-G09RevD.01 19-Apr-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 239.98719999999986 0 1 AuxInfo=1/0/N:11,9,8,6,10,7,13,12,1,4,5,3,2/CRV:7.3,8.3,11.1,12.1/rA:22BrOO1OO1CCCCCCC3C3HHHHHHHHH/rB:;;;;;s2;s6;s6s7;s1s7;s8s10;s2s3s6;s4s5s8;s6;s7;s8;s9;s9;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22079.inp" -scrdir="/scratch/" chk=000299809.chk nprocshared=4 mem=3GB #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 000299809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 10 7 12 12 13 22 13 8 9 12 14 9 10 15 11 13 16 17 18 11 19 20 21 1.9721 1.4711 1.3987 1.1949 1.3718 0.9973 1.2082 1.5464 1.5402 1.5422 1.1075 1.5436 1.5391 1.1043 1.547 1.5161 1.1264 1.107 1.1035 1.5336 1.1178 1.1155 1.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 8 8 8 9 9 12 2 2 2 9 9 10 6 6 6 11 11 13 6 6 6 7 7 17 1 1 1 7 7 11 8 8 8 10 10 20 2 2 3 4 4 5 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 22 9 12 14 12 14 14 9 10 15 10 15 15 11 13 16 13 16 16 7 17 18 17 18 18 7 11 19 11 19 19 10 20 21 20 21 21 3 6 6 5 8 8 108.7924 113.2019 110.3913 107.1068 111.9396 100.8665 113.8946 111.9358 103.1949 109.044 104.3568 108.1154 116.4474 114.7723 111.3207 110.0582 108.7068 109.7853 108.4438 108.4577 99.3215 113.6784 112.2043 113.5023 112.1601 106.1318 109.7073 109.462 105.4156 112.1866 109.4636 110.3827 112.9662 108.0405 110.6363 109.9329 110.0343 104.8995 120.4074 108.0119 131.5807 120.2341 109.1978 130.5659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 22 22 9 9 9 12 12 12 14 14 14 8 8 8 12 12 12 14 14 14 8 8 9 9 14 14 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 6 6 6 13 13 13 16 16 16 6 6 11 11 16 16 1 1 1 7 7 7 19 19 19 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 12 12 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 10 15 3 6 5 8 11 13 16 11 13 16 11 13 16 7 17 18 7 17 18 7 17 18 2 3 2 3 2 3 6 17 18 6 17 18 6 17 18 1 11 19 1 11 19 1 11 19 10 20 21 10 20 21 10 20 21 4 5 4 5 4 5 8 20 21 8 20 21 8 20 21 27.2924 -87.4655 149.4473 179.5248 -0.4316 0.0996 -179.4182 58.2101 -63.7504 177.598 -50.7458 -172.7063 68.6422 -173.7941 64.2454 -54.4061 -72.3214 48.5592 169.0025 40.6895 161.57 -77.9867 160.7617 -78.3578 42.0855 89.0736 -90.8762 -26.4126 153.6376 -147.8757 32.1745 -42.2004 -163.2092 76.5087 73.2241 -47.7847 -168.0667 -155.846 83.1451 -37.1369 -72.4285 49.4614 172.3538 176.0407 -62.0694 60.823 44.1996 166.0895 -71.0181 -40.93 80.9025 -164.791 81.1885 -156.979 -42.6725 -160.4744 -38.6419 75.6646 -117.0787 63.4697 120.0541 -59.3975 1.7256 -177.726 165.5312 44.7697 -70.2774 43.5014 -77.2601 167.6928 -78.8706 160.3679 45.3207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 4560 NPrTT= 23076 LenC2= 4398 LenP2D= 15775. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 1.89D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00469 0.00818 0.01200 0.01446 0.02123 0.02246 0.02674 0.03554 0.03891 0.04053 0.04390 0.04538 0.04723 0.04768 0.05038 0.05146 0.05595 0.05896 0.06181 0.06357 0.07072 0.07750 0.07954 0.08122 0.08490 0.09300 0.09857 0.12474 0.14177 0.14515 0.15337 0.15775 0.18255 0.19156 0.20560 0.23066 0.25163 0.25619 0.25998 0.26295 0.26528 0.28192 0.28428 0.29605 0.30336 0.31162 0.31864 0.32061 0.32350 0.32717 0.32905 0.33134 0.33243 0.33315 0.38839 0.47587 0.48363 0.90196 1.03539 RFO step: Lambda=-3.24186554D-08. 1 2 0.00019222 0.00000003 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.84990 2.84921 2.68619 2.33882 2.64115 1.88255 2.36681 2.97698 2.92383 2.91997 2.07752 2.93226 2.90639 2.07556 2.95035 2.87479 2.08726 2.08210 2.08476 2.91568 2.08149 2.08627 2.08310 1.88300 1.91677 1.92742 1.87133 1.93151 1.77100 2.01664 1.93518 1.79289 1.92809 1.85465 1.89092 2.01653 1.97152 1.93477 1.89748 1.88455 1.95607 1.90811 1.88075 1.73184 1.99459 1.93864 1.96727 1.92515 1.90177 1.93462 1.90637 1.80364 1.95266 1.91084 1.95043 1.96576 1.88861 1.92619 1.89516 1.91134 1.87414 2.14047 1.88360 2.25894 2.13386 1.94033 2.20869 0.48907 -1.52473 2.61409 3.10973 -0.01300 0.00072 3.11739 1.01049 -1.14709 3.10020 -0.90472 -3.06229 1.18499 -3.01730 1.10831 -0.92760 -1.24873 0.84854 3.00880 0.73135 2.82861 -1.29431 2.82576 -1.36016 0.80010 1.55466 -1.56637 -0.46710 2.69505 -2.61825 0.54390 -0.75213 -2.86938 1.28381 1.28834 -0.82891 -2.95890 -2.76310 1.40284 -0.72716 -1.29320 0.83931 3.01136 3.03860 -1.11207 1.05998 0.78145 2.91396 -1.19717 -0.72651 1.36862 -2.86857 1.39707 -2.79100 -0.74500 -2.80205 -0.70693 1.33907 -1.41304 1.70232 2.72534 -0.44249 0.62529 -2.54254 2.93797 0.84663 -1.19484 0.78938 -1.30196 2.93975 -1.36043 2.83141 0.78994 0.00001 -0.00002 0.00005 -0.00008 0.00003 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00009 -0.00001 0.00005 0.00001 0.00004 0.00002 0.00001 -0.00005 0.00002 -0.00006 0.00002 0.00004 -0.00003 0.00000 0.00008 -0.00007 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00008 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00007 -0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00003 -0.00004 0.00001 0.00005 0.00003 -0.00004 0.00000 0.00004 -0.00005 0.00005 0.00000 0.00009 0.00009 0.00008 0.00012 -0.00010 -0.00009 -0.00017 0.00005 0.00006 0.00004 0.00001 0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00005 0.00003 0.00000 -0.00002 0.00006 -0.00002 -0.00004 0.00004 0.00008 -0.00016 0.00006 -0.00018 0.00009 -0.00015 -0.00004 -0.00004 -0.00010 -0.00003 -0.00003 -0.00009 -0.00002 -0.00002 -0.00008 0.00002 0.00000 0.00006 0.00004 0.00002 0.00007 0.00003 0.00001 0.00007 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00035 0.00026 0.00037 0.00028 0.00036 0.00027 -0.00002 0.00003 -0.00004 -0.00001 0.00004 -0.00003 -0.00004 0.00000 -0.00007 0.00004 -0.00009 0.00011 -0.00009 0.00009 0.00000 -0.00006 -0.00008 0.00007 -0.00004 0.00000 0.00003 0.00000 -0.00001 0.00009 -0.00005 0.00000 0.00003 -0.00001 -0.00009 -0.00002 -0.00002 0.00001 0.00005 0.00001 -0.00008 0.00013 0.00004 0.00003 -0.00012 0.00001 0.00000 0.00007 0.00005 -0.00007 -0.00006 0.00002 0.00000 -0.00002 0.00006 -0.00003 -0.00006 0.00006 -0.00002 -0.00001 0.00006 0.00002 0.00000 -0.00005 -0.00006 0.00001 -0.00005 0.00004 0.00010 -0.00005 0.00001 -0.00002 -0.00004 0.00005 0.00002 -0.00002 -0.00003 -0.00006 0.00009 -0.00001 -0.00006 0.00007 -0.00001 0.00004 -0.00006 -0.00012 0.00002 0.00009 0.00023 0.00004 0.00009 0.00000 -0.00003 0.00002 -0.00007 -0.00015 -0.00009 -0.00019 -0.00013 -0.00012 -0.00014 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 0.00011 -0.00002 0.00014 0.00010 0.00025 0.00002 0.00003 0.00008 0.00007 0.00008 0.00013 -0.00001 0.00000 0.00005 0.00001 0.00001 0.00005 0.00001 0.00001 0.00005 0.00013 0.00013 0.00017 0.00003 0.00008 0.00003 -0.00002 0.00003 -0.00003 -0.00001 0.00005 -0.00001 0.00011 0.00025 0.00015 0.00029 0.00020 0.00034 -0.00010 -0.00011 -0.00013 -0.00006 -0.00007 -0.00009 -0.00018 -0.00019 -0.00021 0.00013 -0.00010 0.00016 -0.00008 0.00013 0.00002 -0.00005 -0.00013 0.00009 -0.00010 0.00002 0.00007 -0.00002 0.00000 0.00017 -0.00012 0.00002 0.00001 -0.00001 -0.00013 -0.00001 -0.00001 -0.00001 0.00004 -0.00008 -0.00007 0.00015 0.00004 0.00005 -0.00015 0.00000 -0.00002 0.00009 0.00004 -0.00007 -0.00006 0.00003 -0.00002 -0.00001 0.00005 -0.00004 -0.00006 0.00007 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00007 -0.00002 -0.00007 0.00008 0.00009 -0.00002 -0.00001 -0.00006 -0.00008 0.00006 0.00007 0.00002 -0.00007 -0.00006 0.00013 -0.00006 -0.00001 0.00007 0.00008 0.00013 0.00002 0.00000 -0.00008 0.00001 0.00005 0.00009 0.00015 0.00004 -0.00002 0.00005 -0.00007 -0.00013 -0.00007 -0.00018 -0.00016 -0.00017 -0.00011 0.00001 0.00000 0.00005 -0.00004 -0.00005 0.00001 0.00004 -0.00004 0.00004 -0.00004 0.00019 0.00010 -0.00002 -0.00001 -0.00002 0.00004 0.00005 0.00004 -0.00003 -0.00002 -0.00003 0.00004 0.00001 0.00011 0.00005 0.00003 0.00012 0.00017 0.00014 0.00024 0.00001 0.00005 -0.00001 -0.00003 0.00000 -0.00006 0.00000 0.00003 -0.00002 0.00046 0.00051 0.00052 0.00057 0.00057 0.00061 -0.00012 -0.00009 -0.00018 -0.00007 -0.00003 -0.00012 -0.00022 -0.00019 -0.00028 3.85002 2.84911 2.68635 2.33874 2.64128 1.88257 2.36676 2.97685 2.92392 2.91987 2.07754 2.93233 2.90637 2.07555 2.95052 2.87467 2.08728 2.08211 2.08475 2.91555 2.08149 2.08626 2.08309 1.88304 1.91670 1.92735 1.87148 1.93156 1.77105 2.01649 1.93518 1.79287 1.92818 1.85469 1.89085 2.01648 1.97154 1.93475 1.89748 1.88460 1.95603 1.90805 1.88083 1.73180 1.99460 1.93866 1.96728 1.92512 1.90179 1.93455 1.90635 1.80357 1.95274 1.91093 1.95042 1.96575 1.88855 1.92612 1.89523 1.91140 1.87415 2.14040 1.88354 2.25907 2.13380 1.94032 2.20876 0.48915 -1.52460 2.61411 3.10973 -0.01308 0.00073 3.11744 1.01058 -1.14693 3.10023 -0.90473 -3.06225 1.18492 -3.01743 1.10824 -0.92778 -1.24889 0.84837 3.00869 0.73135 2.82861 -1.29426 2.82572 -1.36021 0.80011 1.55470 -1.56642 -0.46706 2.69500 -2.61807 0.54400 -0.75215 -2.86939 1.28378 1.28838 -0.82886 -2.95887 -2.76313 1.40282 -0.72719 -1.29316 0.83932 3.01147 3.03866 -1.11204 1.06010 0.78162 2.91410 -1.19694 -0.72649 1.36867 -2.86858 1.39703 -2.79099 -0.74505 -2.80206 -0.70690 1.33904 -1.41257 1.70283 2.72586 -0.44192 0.62586 -2.54192 2.93785 0.84655 -1.19502 0.78931 -1.30199 2.93962 -1.36066 2.83122 0.78966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000012 0.001011 0.000192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.834540e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 10 7 12 12 13 22 13 8 9 12 14 9 10 15 11 13 16 17 18 11 19 20 21 2.0373 1.5077 1.4215 1.2376 1.3976 0.9962 1.2525 1.5753 1.5472 1.5452 1.0994 1.5517 1.538 1.0983 1.5613 1.5213 1.1045 1.1018 1.1032 1.5429 1.1015 1.104 1.1023 -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 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 7 13 8 8 8 9 9 12 2 2 2 9 9 10 6 6 6 11 11 13 6 6 6 7 7 17 1 1 1 7 7 11 8 8 8 10 10 20 2 2 3 4 4 5 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 22 9 12 14 12 14 14 9 10 15 10 15 15 11 13 16 13 16 16 7 17 18 17 18 18 7 11 19 11 19 19 10 20 21 20 21 21 3 6 6 5 8 8 107.888 109.8231 110.4332 107.2195 110.6676 101.4707 115.5447 110.8776 102.7249 110.4713 106.2635 108.3416 115.5389 112.9595 110.8541 108.7177 107.9766 112.0743 109.3266 107.7592 99.2269 114.2818 111.0758 112.7162 110.3029 108.9632 110.8458 109.2268 103.3408 111.8792 109.4832 111.7517 112.6298 108.2093 110.3627 108.5848 109.5115 107.3803 122.6396 107.9221 129.4277 122.261 111.1728 126.5486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 22 22 9 9 9 12 12 12 14 14 14 8 8 8 12 12 12 14 14 14 8 8 9 9 14 14 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 6 6 6 13 13 13 16 16 16 6 6 11 11 16 16 1 1 1 7 7 7 19 19 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 7 7 7 12 12 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 9 10 15 3 6 5 8 11 13 16 11 13 16 11 13 16 7 17 18 7 17 18 7 17 18 2 3 2 3 2 3 6 17 18 6 17 18 6 17 18 1 11 19 1 11 19 1 11 19 10 20 21 10 20 21 10 20 21 4 5 4 5 4 5 8 20 21 8 20 21 8 20 28.0217 -87.3604 149.7762 178.1745 -0.745 0.0413 178.6131 57.897 -65.7231 177.6283 -51.8364 -175.4565 67.8949 -172.8787 63.5012 -53.1473 -71.5469 48.6175 172.3915 41.9031 162.0675 -74.1585 161.9041 -77.9314 45.8425 89.0755 -89.7465 -26.7631 154.4149 -150.0149 31.163 -43.094 -164.4033 73.5568 73.8165 -47.4928 -169.5327 -158.314 80.3767 -41.6632 -74.0949 48.0889 172.5382 174.0991 -63.7171 60.7323 44.7738 166.9576 -68.5931 -41.6257 78.4161 -164.3569 80.046 -159.9123 -42.6853 -160.5459 -40.5041 76.7229 -80.9611 97.5356 156.1505 -25.3528 35.8267 -145.6766 168.3334 48.5085 -68.4593 45.2279 -74.5969 168.4352 -77.9471 162.2281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.98719999999986 AuxInfo=1/0/N:11,9,8,6,10,7,13,12,1,4,5,3,2/CRV:7.3,8.3,11.1,12.1/rA:22BrOO1OO1CCCCCCC3C3HHHHHHHHH/rB:;;;;;s2;s6;s6s7;s1s7;s8s10;s2s3s6;s4s5s8;s6;s7;s8;s9;s9;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.320559 0.000000 5.163767 2.252933 0.000000 6.184483 5.453574 5.303761 0.000000 5.133555 4.790503 5.518782 2.238420 0.000000 4.652019 2.380849 2.500371 3.426277 3.127744 0.000000 2.881813 1.471090 3.465384 5.021279 3.812502 2.350604 0.000000 4.292235 3.129340 3.287573 2.355417 2.478049 1.546420 2.916328 0.000000 4.270608 2.362970 3.521785 4.239785 3.030108 1.540229 1.543641 2.534468 0.000000 1.972075 2.451612 4.154161 4.477151 3.314203 2.885633 1.539076 2.568401 2.495796 0.000000 2.873422 2.852041 3.695920 3.448215 3.095845 2.554246 2.550200 1.546980 2.994647 1.533649 0.000000 4.346932 1.398660 1.194867 4.677475 4.511877 1.542163 2.333666 2.484491 2.376163 3.094263 2.850906 0.000000 5.061988 4.376204 4.696818 1.371755 1.208199 2.509615 3.741658 1.516092 3.011593 3.237289 2.505889 3.836066 0.000000 5.759361 3.292958 2.802913 3.414525 3.476724 1.107527 3.357209 2.213112 2.231781 3.966916 3.526998 2.209294 2.821972 0.000000 2.982424 2.046728 4.220633 6.045874 4.613562 3.354214 1.104259 4.011782 2.262869 2.238840 3.528072 3.187064 4.725924 4.271425 0.000000 4.990107 3.708774 3.192608 2.335116 3.318268 2.185741 3.849636 1.126380 3.503589 3.498374 2.182760 2.782287 2.156060 2.511383 4.953077 0.000000 4.552003 3.354450 4.523706 3.914085 2.248688 2.228720 2.229601 2.748149 1.106985 2.691517 3.230726 3.378289 2.635273 2.749598 2.811317 3.810011 0.000000 5.075458 2.771817 3.771490 5.074774 3.887105 2.207868 2.210341 3.504680 1.103510 3.472100 4.057421 2.783323 3.937967 2.514321 2.534115 4.361696 1.766910 0.000000 2.512101 3.416032 5.105973 4.401965 2.798236 3.408005 2.182860 2.989030 2.734044 1.117848 2.189947 3.982503 3.113259 4.381131 2.658149 4.020836 2.465097 3.691867 0.000000 2.898024 2.702568 3.238509 4.164181 4.162349 2.956814 2.949128 2.169434 3.625163 2.182434 1.115537 2.685825 3.425303 3.896439 3.864995 2.356582 4.107255 4.579200 3.094022 0.000000 3.137513 3.929986 4.709351 3.355569 3.139049 3.505640 3.498994 2.198393 3.901159 2.178973 1.109190 3.935759 2.634948 4.376683 4.385833 2.633171 3.892317 4.997275 2.439678 1.763810 0.000000 6.850703 6.305171 6.255383 0.997349 2.376459 4.242668 5.725563 3.261492 4.859724 5.144680 4.254357 5.585461 1.988572 4.159846 6.690383 3.332011 4.341150 5.644057 4.878826 5.055298 4.030607 0.000000 0.8366904 0.4365150 0.3400442 -10.03761 -9.98731 -9.97621 -9.95942 -9.95363 -9.93819 -9.92887 -1.06280 -1.03986 -0.97485 -0.97389 -0.81381 -0.77194 -0.72632 -0.69767 -0.65388 -0.59537 -0.58391 -0.55198 -0.51905 -0.48912 -0.48360 -0.44945 -0.43521 -0.43066 -0.42542 -0.41327 -0.39668 -0.39339 -0.38551 -0.37543 -0.37098 -0.36127 -0.33830 -0.31932 -0.31603 -0.31170 -0.30373 -0.27025 -0.26305 -0.24961 -0.24657 -0.23703 -0.07355 -0.05167 -0.04598 0.01722 0.02776 0.03649 0.04472 0.06108 0.08476 0.08803 0.09358 0.10171 0.10687 0.12091 0.12131 0.12475 0.13385 0.16162 0.16386 0.16701 0.17512 0.18545 0.19987 0.20745 0.22655 0.24437 0.25660 0.26629 0.27590 0.28875 0.30402 0.31485 0.32264 0.32520 0.35184 0.36285 0.37594 0.37694 0.38934 0.39975 0.41118 0.41684 0.42971 0.43151 0.45676 0.45787 0.46953 0.47892 0.49733 0.50298 0.51266 0.52340 0.55589 0.58598 0.61590 0.61872 0.67506 0.69649 0.71506 0.74635 0.78196 0.79370 0.80765 0.84285 0.84890 0.88730 0.90215 0.92163 0.93442 0.96424 0.98626 0.99846 1.02512 1.03019 1.06874 1.09923 1.13719 1.14309 1.18539 1.22579 1.24174 1.29817 1.35089 1.42853 1.58461 1.68107 1.69191 1.77581 7.08660 22.34331 22.44960 22.49194 22.56214 22.57367 22.61637 22.63656 22.64510 41.43572 41.51465 41.52372 41.54900 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83025 -18.81034 -18.79330 -18.77449 -10.06175 -10.03761 -9.98731 -9.97621 -9.95942 -9.95363 -9.93819 -9.92887 -1.06280 -1.03986 -0.97485 -0.97389 -0.81381 -0.77194 -0.72632 -0.69767 -0.65388 -0.59537 -0.58391 -0.55198 -0.51905 -0.48912 -0.48360 -0.44945 -0.43521 -0.43066 -0.42542 -0.41327 -0.39668 -0.39339 -0.38551 -0.37543 -0.37098 -0.36127 -0.33830 -0.31932 -0.31603 -0.31170 -0.30373 -0.27025 -0.26305 -0.24961 -0.24657 -0.23703 -0.07355 -0.05167 -0.04598 0.01722 0.02776 0.03649 0.04472 0.06108 0.08476 0.08803 0.09358 0.10171 0.10687 0.12091 0.12131 0.12475 0.13385 0.16162 0.16386 0.16701 0.17512 0.18545 0.19987 0.20745 0.22655 0.24437 0.25660 0.26629 0.27590 0.28875 0.30402 0.31485 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-0.00032 -0.00024 0.00302 0.00042 -0.00002 0.00049 0.00054 0.00332 0.00004 0.00092 -0.00358 0.00308 -0.02306 -0.01539 -0.00061 -0.00902 -0.00175 0.01013 0.01346 0.00349 -0.02505 0.01535 0.01762 0.00819 -0.01379 0.01159 0.01759 -0.04682 -0.05014 -0.10771 0.04542 -0.00082 0.03467 -0.03989 0.03836 -0.08693 -0.02216 0.11614 -0.02598 -0.04457 -0.03622 -0.01317 0.00831 -0.05801 0.02408 -0.00362 -0.08168 0.05994 0.22465 -0.13645 0.40738 -0.01503 -0.02573 0.08513 -0.24596 -0.18265 0.32674 0.41200 -0.15238 -1.08039 0.40262 0.57133 -0.60505 -1.04961 -0.15111 0.72196 -0.55726 -0.42921 -0.79773 -0.06814 -0.08715 -0.87452 -0.31295 0.19172 -0.90386 -0.06525 -0.57107 -0.24140 -0.54574 0.29411 0.11688 0.16383 -0.70492 1.39914 0.52063 -0.29119 0.61204 0.29097 0.28262 -0.24285 -0.58506 0.83615 0.25878 0.12206 -0.40006 -1.07880 -0.18586 -0.03794 0.53847 -1.00349 -0.13865 0.21327 -0.29991 -1.42632 -0.58988 -0.24200 1.23738 -0.24066 0.35556 0.92588 0.32608 0.50976 -0.13198 0.85588 -1.73268 -0.16826 1.04078 0.73906 -0.31136 0.71215 0.73686 -1.85833 -1.66612 1.55681 0.13111 2.53029 1.09920 -0.69891 -0.67757 0.18080 0.37056 -0.82639 -0.03551 0.31727 -0.11276 0.04919 -0.09729 0.07393 0.04750 0.08101 -0.02075 -0.08125 -0.00378 0.06955 -0.05696 0.01667 0.00033 -0.00003 -0.00007 -0.00001 0.00035 0.00007 0.00006 0.00002 0.00005 -0.00003 -0.00003 0.00001 0.07283 -0.00324 0.08765 -0.04920 -0.02005 0.01960 0.04427 -0.00552 0.12146 -0.04816 0.13558 0.11215 0.00453 0.03496 -0.04456 0.04360 -0.03301 0.00737 0.04525 0.03724 -0.00024 0.02590 0.02225 0.02608 -0.07059 0.09772 0.06614 -0.04108 -0.02605 -0.02391 0.00820 0.00097 -0.00364 0.00934 -0.00350 -0.01459 -0.00544 -0.02680 0.01055 0.18135 0.00661 -0.08528 -0.02602 -0.01154 -0.01958 -0.00060 0.02176 0.03170 -0.03756 0.01055 0.01013 -0.01423 0.04519 -0.01800 -0.03525 -0.03687 0.02796 0.00828 0.02314 0.01520 0.01750 -0.09799 0.01145 -0.02363 0.01084 -0.00005 -0.02309 -0.01609 0.03477 0.01627 -0.02217 0.01761 0.00842 0.01640 -0.01852 0.01558 0.04466 -0.01272 0.01707 0.01299 -0.04616 -0.09447 0.01206 0.00036 0.17183 -0.09598 -0.07707 -0.11537 0.06539 -0.07520 0.04217 -0.29605 0.04643 -0.08972 0.16970 0.32052 -0.38561 0.21341 0.16609 0.50692 -0.19245 -0.27360 -0.03171 0.06286 -0.21187 -0.34222 0.27965 -0.29532 0.27764 0.13704 0.16564 0.23857 -0.16885 0.75564 0.11792 0.00566 -0.05436 0.01964 0.04339 -0.17568 -0.38816 0.19569 0.26746 0.24039 -0.00807 -0.01134 -0.00685 0.00291 0.00050 -0.00721 -0.00104 0.00067 0.00250 -0.02255 0.00342 0.01356 -0.00723 0.00035 0.00014 -0.00011 -0.00012 -0.00075 0.00032 -0.00006 0.00018 0.00144 0.00007 0.00028 0.00022 0.01041 -0.00007 -0.00288 0.00615 -0.01065 0.00719 0.01564 -0.00221 0.04825 -0.02088 0.06494 0.06068 0.00160 0.02716 -0.02740 0.02233 -0.01055 -0.00581 0.04277 0.02931 -0.00725 0.01809 0.01944 0.02041 -0.04415 0.06653 0.05824 -0.04611 -0.03158 -0.03273 0.01220 0.00236 0.01932 0.01496 0.00306 -0.03025 -0.01297 -0.09446 0.03174 1.18013 0.01841 -0.61170 -0.19076 -0.10468 -0.19007 -0.06390 0.31609 0.27736 -0.31586 0.19683 -0.00477 -0.43827 0.40020 -0.05603 -0.22203 -0.13465 0.02622 0.15697 0.05683 0.33976 0.08789 -0.66577 0.07776 -0.18318 -0.05653 0.04949 -0.22331 -0.03696 0.06756 0.03499 -0.42688 0.25452 -0.09597 -0.10441 0.01421 -0.13028 -0.04001 0.03520 0.16395 -0.23110 -0.10899 -0.00889 0.04981 -0.45433 0.04276 -0.13562 -0.17114 -0.16829 -0.00905 -0.11813 -0.06169 0.24151 -0.15703 0.02912 0.05476 -0.74694 0.99730 -0.83400 -0.46269 -1.22341 0.34381 0.46961 -0.47169 -0.23101 0.55597 0.23228 -0.06549 0.12080 0.33718 -0.37255 -0.05013 -0.09150 -0.22071 0.23602 -0.03484 0.47778 -0.19485 -0.00173 0.24556 -0.20008 0.40462 -0.03917 -0.13164 -0.31604 -0.03656 -0.00786 0.03348 -0.00982 -0.00232 0.04665 0.03876 -0.02199 0.03979 0.00068 -0.00212 0.01063 0.01387 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21323 0.76890 1.15278 1.20552 1.30255 0.34902 0.39418 0.48792 0.02489 0.02557 0.02854 1.13243 0.85920 0.95811 0.88662 1.17797 1.06046 1.17841 0.33769 0.22856 0.35486 1.13246 0.85918 0.97913 0.82219 1.26929 1.09885 1.04055 0.39421 0.26759 0.28128 1.13232 0.85940 0.95329 0.87498 0.99507 1.24147 1.22671 0.19495 0.47952 0.44704 1.13244 0.85921 0.97360 0.82675 1.30323 1.04535 1.06701 0.43787 0.31112 0.25048 1.17427 0.81410 0.72365 0.61348 0.86878 0.91273 0.86151 0.13217 0.21736 0.02267 1.17447 0.81400 0.74733 0.56115 0.88484 0.82242 0.83687 0.16130 -0.00576 0.05097 1.17427 0.81406 0.72236 0.61905 0.85707 0.88088 0.90455 0.03368 0.05060 0.12936 1.17423 0.81418 0.71987 0.66501 0.90406 0.89080 0.89116 0.17013 0.18033 0.11096 1.17447 0.81402 0.72107 0.76728 0.82872 0.84565 0.88554 0.15829 0.16598 0.17757 1.17427 0.81416 0.72088 0.66736 0.89734 0.88109 0.89139 0.15146 0.11488 0.15993 1.17456 0.81382 0.79990 0.24734 0.86716 0.80657 0.79894 0.15092 0.06713 0.11221 1.17460 0.81380 0.81109 0.22799 0.87742 0.76878 0.81585 0.09912 0.14710 0.11553 0.51020 0.19833 0.51269 0.19872 0.50103 0.19910 0.50424 0.20899 0.51172 0.22973 0.50387 0.16959 0.50475 0.19934 0.50959 0.23874 0.46940 0.14993 4.5122 -0.5202 2.0757 4.9939 -85.7721 -94.3246 -83.8970 3.9748 -6.9462 6.1496 2.2258 -6.3267 4.1009 3.9748 -6.9462 6.1496 133.8144 77.2688 10.1235 36.1775 18.9474 7.9736 9.0974 25.7224 15.0332 1.6403 -1376.5535 -1365.2407 -441.6558 -141.9904 -60.8519 -139.9966 0.5006 -58.0361 -28.3551 -520.8701 -372.9790 -298.2736 23.5131 -32.3449 -41.9662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.98719999999986 AuxInfo=1/0/N:11,9,8,6,10,7,13,12,1,4,5,3,2/CRV:7.3,8.3,11.1,12.1/rA:22BrOO1OO1CCCCCCC3C3HHHHHHHHH/rB:;;;;;s2;s6;s6s7;s1s7;s8s10;s2s3s6;s4s5s8;s6;s7;s8;s9;s9;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454246 0.000000 5.374426 2.334546 0.000000 6.504657 5.360405 5.096697 0.000000 4.993986 4.935803 5.676039 2.321808 0.000000 4.754398 2.399989 2.519622 3.118138 3.364509 0.000000 2.957355 1.507738 3.556339 4.910633 3.942010 2.360411 0.000000 4.373589 3.166259 3.315395 2.409055 2.480366 1.575349 2.932146 0.000000 4.352278 2.389908 3.576576 3.917599 3.345229 1.547224 1.551686 2.564665 0.000000 2.037277 2.502144 4.251445 4.614356 3.233156 2.904530 1.537998 2.582995 2.505022 0.000000 2.932800 2.883473 3.757563 3.750709 2.935826 2.582708 2.552373 1.561258 3.019642 1.542910 0.000000 4.493885 1.421471 1.237649 4.484400 4.678580 1.545180 2.368640 2.512074 2.394236 3.144532 2.889031 0.000000 5.160195 4.424935 4.704505 1.397636 1.252463 2.516768 3.773643 1.521274 3.039660 3.279640 2.556750 3.853469 0.000000 5.852692 3.305866 2.775470 2.883855 3.783792 1.099377 3.372121 2.216504 2.251557 3.976998 3.537117 2.192482 2.796715 0.000000 3.026153 2.099324 4.342887 5.893289 4.727240 3.360816 1.098337 4.016362 2.254680 2.211257 3.514654 3.236947 4.737569 4.290202 0.000000 5.070031 3.719587 3.182904 2.483071 3.263123 2.185350 3.843389 1.104531 3.504811 3.502358 2.190649 2.783773 2.135252 2.484988 4.941431 0.000000 4.602981 3.377578 4.570290 3.608777 2.636323 2.238286 2.223086 2.780584 1.101801 2.686324 3.255979 3.394233 2.680212 2.774625 2.772032 3.816416 0.000000 5.133561 2.740341 3.777509 4.649057 4.299318 2.199680 2.193799 3.531444 1.103208 3.467184 4.067114 2.751328 3.978123 2.543167 2.513778 4.355235 1.794721 0.000000 2.529691 3.449663 5.180604 4.554109 2.712546 3.418409 2.169964 3.003239 2.735282 1.101479 2.203050 4.014918 3.171056 4.387041 2.604066 4.022625 2.460804 3.693469 0.000000 2.951409 2.676320 3.281909 4.481953 4.005451 2.955228 2.903302 2.175684 3.607288 2.164527 1.104009 2.689360 3.464755 3.881484 3.813879 2.384321 4.093864 4.531536 3.079648 0.000000 3.158934 3.955155 4.759843 3.873200 2.816311 3.527533 3.491920 2.202353 3.918239 2.175274 1.102329 3.966666 2.691925 4.380817 4.356547 2.645268 3.913490 5.006385 2.451287 1.777926 0.000000 7.106009 6.189077 6.058709 0.996204 2.407094 3.954709 5.575122 3.281718 4.515382 5.223133 4.490772 5.393439 1.972343 3.694006 6.485955 3.445351 3.994111 5.202863 4.970725 5.318442 4.473559 0.000000 0.8489866 0.4186135 0.3228045 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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4560 NPrTT= 23076 LenC2= 4395 LenP2D= 15733. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 1.85D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 148 148 148 148 148 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -623.523833866274 -623.445600253248 0.078233613026 -623.695041237915 -0.249440984667 -623.722332036854 -0.027290798939 -623.786873928138 -0.064541891284 -623.789161752665 -0.002287824527 -623.789350092730 -0.000188340065 -623.789408434914 -0.000058342184 -623.789415026921 -0.000006592007 -623.789415467461 -0.000000440539 -623.789415487587 -0.000000020127 -623.789415488853 -0.000000001266 -623.789415489118 -0.000000000265 -623.789415489130 -0.000000000012 -623.789415489125 0.000000000005 -623.789415489 15 6.127415326908e+02 -3.110430618492e+03 1.045924111153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 402653184 MDV= 340120300 LenX= 340120300 LenY= 340097658 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.77522859e+00 -2.04679711e-01 8.16649112e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011305976 -0.013686701 -0.006888857 -0.014101523 -0.003483855 -0.001891426 -0.013193913 0.056170958 -0.044831430 0.020716860 0.013678881 -0.019621598 -0.001493507 -0.042659202 0.057771210 -0.001087089 0.007989425 0.007747897 0.000685481 -0.005249011 0.008356823 0.007182880 0.007287194 -0.011733312 0.005946688 -0.003075801 0.013735855 0.011719388 -0.004084732 0.015559765 -0.005256575 -0.003216270 -0.015451538 0.016710115 -0.033395278 0.033696489 -0.001310053 0.033266617 -0.045346309 -0.003008653 -0.003148854 -0.003528069 0.006848538 -0.003762588 -0.000285884 -0.000922738 -0.008433550 0.012143149 -0.003186385 0.000034926 -0.003808387 -0.004129025 0.001717234 -0.002933411 -0.006789175 0.005147398 -0.004015953 0.001566970 -0.001340243 0.006773810 -0.001528436 0.001594381 0.002470024 -0.004063873 -0.001350930 0.002081153 0.057771210 0.017268434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.803362108684 -623.803378890320 -0.000016781636 -623.803378504944 0.000000385376 -623.803379015211 -0.000000510267 -623.803379035143 -0.000000019933 -623.803379043403 -0.000000008259 -623.803379043487 -0.000000000084 -623.803379043487 0.000000000000 -623.803379043495 -0.000000000009 -623.803379043 9 6.121499290889e+02 -3.090960154420e+03 1.036519395482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 402653184 MDV= 340120300 LenX= 340120300 LenY= 340097658 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= 11175 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.839861 -18.819006 -18.797410 -18.779833 -10.067137 -10.044305 -9.993717 -9.979270 -9.964442 -9.960126 -9.940692 -9.935880 -1.046725 -1.021768 -0.966601 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1.072240 1.100460 1.128666 1.157375 1.185962 1.227499 1.243515 1.288142 1.342049 1.417704 1.579933 1.670892 1.697906 1.762335 6.882516 22.331988 22.438645 22.478716 22.561802 22.573187 22.608933 22.623475 22.639327 41.432236 41.500353 41.521036 41.538905 29.115799 29.115582 29.116818 29.116667 15.956668 15.955802 15.958790 15.959014 15.956846 15.956653 15.955805 15.956635 2.509490 2.440102 2.851202 2.705124 1.473555 1.064176 1.562883 1.130770 1.685377 1.431704 1.780236 1.570587 1.620041 1.099083 1.420190 1.724273 1.923689 1.535671 1.660631 1.500623 1.518482 1.529488 1.498966 1.563802 1.753274 1.950543 1.446346 2.076213 1.454840 1.521417 2.241061 2.286366 2.385462 0.827593 0.851668 2.358957 2.296929 1.523172 2.222893 1.638711 1.621823 0.746799 0.449544 0.753605 1.069185 1.274657 1.480843 1.297796 2.148067 1.897056 1.437350 1.473769 1.389067 1.372454 1.665807 1.498825 1.363315 1.453208 1.622478 1.915236 2.078290 1.427970 1.663278 2.088530 1.579251 1.645057 1.623817 1.616769 1.493635 1.845754 1.764381 1.837964 2.175812 1.525257 1.819081 1.950742 2.843883 1.915892 2.119331 1.994316 2.491602 1.560437 1.637621 1.647962 2.018488 2.354201 2.423425 2.286489 1.858033 2.328022 2.123837 2.159174 2.140639 2.579140 2.373005 2.558781 2.766373 2.723237 2.591727 2.603937 2.802397 2.767875 2.777588 2.790312 2.907467 2.910780 3.081977 2.856997 2.937147 3.133002 3.185494 2.860116 2.798091 2.824468 2.779910 2.891393 2.968315 2.889309 2.913501 2.991820 4.861793 5.102226 5.257561 5.322795 3.231516 57.407067 57.406311 57.406458 57.411716 57.406486 57.385435 57.368314 57.385244 105.853576 105.846783 105.841647 105.839334 6.121499290889D+02 PT1958.400S 2018-04-19T14:22:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O O O O C C C C C C C C H H H H H H H H H 0.046898 -0.174302 -0.144724 -0.404761 -0.207079 -0.340713 -0.047580 -0.185888 -0.520737 -0.538588 -0.472750 0.161452 0.148726 0.291470 0.288591 0.299864 0.286765 0.258555 0.326541 0.295913 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1.04506 1.07224 1.10046 1.12867 1.15738 1.18596 1.22750 1.24352 1.28814 1.34205 1.41770 1.57993 1.67089 1.69791 1.76234 6.88252 22.33199 22.43864 22.47872 22.56180 22.57319 22.60893 22.62347 22.63933 41.43224 41.50035 41.52104 41.53891 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83986 -18.81901 -18.79741 -18.77983 -10.06714 -10.04431 -9.99372 -9.97927 -9.96444 -9.96013 -9.94069 -9.93588 -1.04672 -1.02177 -0.96660 -0.95933 -0.81039 -0.76373 -0.72828 -0.69825 -0.65371 -0.59703 -0.58311 -0.54651 -0.52044 -0.49316 -0.48215 -0.45290 -0.43900 -0.42912 -0.41924 -0.41046 -0.39325 -0.39075 -0.38709 -0.37727 -0.37023 -0.36431 -0.34038 -0.32229 -0.31811 -0.31183 -0.30371 -0.27261 -0.26490 -0.24948 -0.24630 -0.23949 -0.08954 -0.06542 -0.06029 0.01047 0.02155 0.03436 0.04337 0.05644 0.07782 0.08438 0.09059 0.09675 0.10418 0.11227 0.11930 0.12243 0.12719 0.15347 0.15698 0.16155 0.17168 0.18279 0.20180 0.20729 0.21948 0.22273 0.23696 0.25518 0.27089 0.28128 0.29956 0.31434 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0.17448 -0.07651 -0.07503 -0.12658 0.06579 -0.41700 0.24488 -0.25962 0.00346 -0.06850 0.39322 -0.48913 0.06969 -0.18893 0.22098 -0.52595 0.25012 0.00668 0.36679 0.13123 -0.18833 0.41836 0.46617 -0.20115 -0.03234 -0.15568 -0.10429 0.03061 0.19955 0.00203 -0.45502 -0.03827 -0.37646 0.22631 -0.01286 -0.01153 -0.00524 0.00364 0.00381 0.00643 0.00123 0.00034 -0.00077 -0.02671 -0.00169 0.01367 -0.00536 0.00034 0.00011 -0.00002 -0.00008 -0.00067 0.00017 -0.00014 0.00025 0.00161 -0.00010 0.00022 0.00057 0.00867 -0.00093 0.00271 0.00290 -0.01191 0.00725 0.01440 -0.00350 0.04678 0.00083 0.06726 0.06421 0.00750 0.01965 -0.03041 0.02224 -0.04006 -0.00083 0.00587 -0.02662 -0.01994 0.01977 -0.03015 -0.03687 -0.04046 0.06010 -0.06117 -0.02325 0.01672 -0.01397 0.01560 0.00476 0.02016 0.00937 0.00045 -0.01866 0.00060 -0.07623 -0.04726 1.07893 0.57190 -0.42657 -0.08891 0.12925 0.34763 0.28799 -0.22341 0.09079 -0.25998 -0.44763 -0.03692 0.14958 0.49637 0.12078 0.13002 0.19990 -0.30365 -0.07500 -0.02669 0.31134 -0.22355 -0.17842 -0.40433 0.14142 0.01080 -0.01487 0.01943 -0.16189 0.14720 0.39582 -0.50880 -0.24400 0.00357 0.17424 -0.10765 -0.11468 -0.04548 -0.10645 -0.10445 0.17607 -0.07085 -0.42129 0.07836 -0.29791 -0.10823 0.18399 -0.04701 0.20975 -0.42269 0.11894 -0.16087 0.11724 0.13403 0.10184 0.07472 0.98776 -0.62830 0.85744 0.02610 0.27265 -0.95188 1.02243 -0.41858 0.28292 -0.62149 0.16213 -0.05371 -0.28838 0.09308 -0.45958 0.19064 0.05194 0.30522 -0.21010 0.08648 -0.51484 0.27341 0.06969 0.22797 0.17090 0.33277 0.04880 0.22839 -0.32200 -0.10914 -0.00589 0.03101 -0.00210 0.01727 -0.04749 0.04107 0.05086 0.02153 -0.00091 -0.00223 0.00149 0.01371 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21441 0.76686 1.14470 1.19102 1.31433 0.35914 0.40256 0.51215 0.02547 0.02572 0.02998 1.13250 0.85914 0.96164 0.90173 1.16461 1.04975 1.17109 0.33837 0.24807 0.36129 1.13255 0.85910 0.98259 0.84636 1.28181 1.06276 1.02611 0.41653 0.27451 0.29610 1.13237 0.85935 0.95533 0.89000 1.01703 1.18984 1.23710 0.22934 0.42239 0.47281 1.13254 0.85914 0.97714 0.85296 1.27999 1.06168 1.03282 0.43973 0.25851 0.33086 1.17431 0.81407 0.72596 0.61510 0.86969 0.90749 0.85099 0.13313 0.19967 0.02136 1.17450 0.81398 0.74770 0.57155 0.87469 0.81384 0.84118 0.14094 -0.01550 0.06612 1.17430 0.81404 0.72375 0.62379 0.84414 0.88298 0.90405 0.04109 0.05054 0.13212 1.17426 0.81419 0.72243 0.65989 0.89386 0.89283 0.89032 0.16807 0.19427 0.10819 1.17452 0.81401 0.72452 0.76817 0.80969 0.83679 0.88967 0.17602 0.15430 0.17764 1.17427 0.81417 0.72150 0.67162 0.89814 0.88516 0.88665 0.14564 0.11854 0.14189 1.17466 0.81384 0.80028 0.27076 0.85216 0.79372 0.78245 0.15203 0.06975 0.11352 1.17470 0.81382 0.81008 0.25744 0.85941 0.79916 0.75890 0.11288 0.09036 0.17250 0.51190 0.18342 0.51440 0.19872 0.50870 0.19122 0.51019 0.22289 0.51117 0.22486 0.50850 0.15423 0.50909 0.20140 0.51029 0.23540 0.47071 0.14378 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 Br O O O O C C C C C C C C H H H H H H H H H 0.013643 -0.188187 -0.178416 -0.405568 -0.225356 -0.311771 -0.029012 -0.190807 -0.518306 -0.525332 -0.457589 0.176816 0.150759 0.304678 0.286884 0.300076 0.266918 0.263969 0.337265 0.289510 0.254313 0.385513 0.00000 1.77600500e+00 -8.88416767e-03 1.04603586e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5142 -0.0226 2.6588 5.2390 -87.0121 -98.7266 -80.8283 5.7009 -4.8233 6.0862 1.8436 -9.8710 8.0273 5.7009 -4.8233 6.0862 131.8793 83.3129 12.3535 30.0626 30.8645 15.2016 18.4465 25.2428 15.3918 1.2944 -1441.4538 -1500.7359 -395.7452 -135.1278 -16.5272 -163.7235 17.7483 -53.8381 -19.2004 -568.7416 -347.0500 -312.0338 26.5780 -32.5816 -55.0420 0 -623.803379 5.063E-9 3.01E-5 1.3706787,-7.3388132,5.9681344,4.238511,-3.5860047,4.5249494 C01 [X(C8H9Br1O4)] 1.776005 -0.0088842 1.0460359 @ -0.000014697 -0.000006218 0.000006271 -0.000011930 -0.000038701 0.000034887 0.000007706 -0.000067500 0.000047129 0.000022623 0.000021450 -0.000012183 0.000000408 0.000023543 -0.000018510 -0.000017455 -0.000017266 -0.000061502 -0.000042318 -0.000009328 -0.000030753 0.000058913 0.000032624 0.000032266 0.000016612 0.000005799 0.000021695 0.000040936 0.000040674 0.000000694 -0.000053875 -0.000052397 0.000022047 0.000038258 0.000112637 -0.000061558 -0.000062263 -0.000041775 0.000022278 0.000001888 0.000002534 0.000007126 0.000005237 0.000008837 0.000007935 -0.000009413 -0.000005066 -0.000009829 0.000007250 0.000000450 0.000001663 0.000005649 0.000000453 -0.000000915 -0.000001974 -0.000004284 -0.000005587 0.000004693 -0.000000931 0.000001687 0.000001727 0.000000846 0.000000757 0.000002028 -0.000006381 -0.000005598 239.98719999999986 AuxInfo=1/0/N:11,9,8,6,10,7,13,12,1,4,5,3,2/CRV:7.3,8.3,11.1,12.1/rA:22BrOO1OO1CCCCCCC3C3HHHHHHHHH/rB:;;;;;s2;s6;s6s7;s1s7;s8s10;s2s3s6;s4s5s8;s6;s7;s8;s9;s9;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000299809 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.98719999999986 0 1 AuxInfo=1/0/N:11,9,8,6,10,7,13,12,1,4,5,3,2/CRV:7.3,8.3,11.1,12.1/rA:22BrOO1OO1CCCCCCC3C3HHHHHHHHH/rB:;;;;;s2;s6;s6s7;s1s7;s8s10;s2s3s6;s4s5s8;s6;s7;s8;s9;s9;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22736.inp" -scrdir="/scratch/" chk=000299809-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000377 0.000104 0.024017 0.006174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.989348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.4874251677 149 343 149 48 48 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 22 22 22 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 0 239.98719999999986 AuxInfo=1/0/N:11,9,8,6,10,7,13,12,1,4,5,3,2/CRV:7.3,8.3,11.1,12.1/rA:22BrOO1OO1CCCCCCC3C3HHHHHHHHH/rB:;;;;;s2;s6;s6s7;s1s7;s8s10;s2s3s6;s4s5s8;s6;s7;s8;s9;s9;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454246 0.000000 5.374426 2.334546 0.000000 6.504657 5.360404 5.096696 0.000000 4.993986 4.935803 5.676039 2.321809 0.000000 4.754398 2.399988 2.519622 3.118138 3.364509 0.000000 2.957354 1.507738 3.556339 4.910633 3.942010 2.360411 0.000000 4.373589 3.166258 3.315396 2.409055 2.480366 1.575349 2.932145 0.000000 4.352277 2.389908 3.576576 3.917599 3.345229 1.547224 1.551686 2.564665 0.000000 2.037277 2.502144 4.251446 4.614356 3.233156 2.904530 1.537998 2.582994 2.505022 0.000000 2.932800 2.883473 3.757563 3.750709 2.935826 2.582708 2.552373 1.561258 3.019642 1.542910 0.000000 4.493885 1.421471 1.237649 4.484400 4.678581 1.545181 2.368640 2.512074 2.394236 3.144533 2.889032 0.000000 5.160195 4.424934 4.704505 1.397637 1.252463 2.516768 3.773643 1.521274 3.039660 3.279639 2.556750 3.853470 0.000000 5.852693 3.305867 2.775471 2.883854 3.783792 1.099377 3.372122 2.216505 2.251557 3.976998 3.537118 2.192483 2.796715 0.000000 3.026153 2.099325 4.342887 5.893289 4.727240 3.360816 1.098337 4.016361 2.254680 2.211257 3.514653 3.236947 4.737569 4.290202 0.000000 5.070031 3.719587 3.182904 2.483071 3.263123 2.185351 3.843389 1.104532 3.504812 3.502358 2.190649 2.783774 2.135253 2.484989 4.941431 0.000000 4.602981 3.377578 4.570290 3.608777 2.636323 2.238286 2.223087 2.780583 1.101801 2.686323 3.255979 3.394234 2.680211 2.774625 2.772033 3.816416 0.000000 5.133562 2.740341 3.777510 4.649057 4.299318 2.199680 2.193800 3.531444 1.103209 3.467185 4.067115 2.751328 3.978123 2.543167 2.513779 4.355235 1.794722 0.000000 2.529691 3.449663 5.180605 4.554110 2.712546 3.418410 2.169964 3.003239 2.735282 1.101479 2.203051 4.014919 3.171056 4.387042 2.604066 4.022625 2.460804 3.693470 0.000000 2.951409 2.676320 3.281910 4.481952 4.005451 2.955229 2.903303 2.175684 3.607288 2.164527 1.104009 2.689361 3.464755 3.881485 3.813879 2.384321 4.093865 4.531536 3.079648 0.000000 3.158934 3.955154 4.759843 3.873200 2.816311 3.527533 3.491920 2.202352 3.918239 2.175274 1.102329 3.966667 2.691925 4.380817 4.356547 2.645268 3.913490 5.006385 2.451288 1.777925 0.000000 7.106009 6.189077 6.058709 0.996205 2.407094 3.954709 5.575122 3.281718 4.515382 5.223133 4.490772 5.393440 1.972343 3.694006 6.485955 3.445352 3.994111 5.202863 4.970726 5.318442 4.473560 0.000000 C8H9BrO4 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 0 239.98719999999986 AuxInfo=1/0/N:11,9,8,6,10,7,13,12,1,4,5,3,2/CRV:7.3,8.3,11.1,12.1/rA:22BrOO1OO1CCCCCCC3C3HHHHHHHHH/rB:;;;;;s2;s6;s6s7;s1s7;s8s10;s2s3s6;s4s5s8;s6;s7;s8;s9;s9;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8489866 0.4186135 0.3228045 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= 4560 NPrTT= 23076 LenC2= 4395 LenP2D= 15733. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 1.85D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 148 148 148 148 148 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -623.532363914827 -623.380654097907 0.151709816920 -623.684503271669 -0.303849173762 -623.734771578715 -0.050268307046 -623.797940561974 -0.063168983259 -623.802824870598 -0.004884308623 -623.803203227397 -0.000378356800 -623.803308931009 -0.000105703612 -623.803327881293 -0.000018950285 -623.803328478228 -0.000000596935 -623.803328520492 -0.000000042264 -623.803328525173 -0.000000004681 -623.803328525792 -0.000000000619 -623.803328525838 -0.000000000046 -623.803328525844 -0.000000000006 -623.803328526 15 6.121502651419e+02 -3.090960440698e+03 1.036519421862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220554. IVT= 87229 IEndB= 87229 NGot= 402653184 MDV= 340120056 LenX= 340120056 LenY= 340097414 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652811 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=64140071. 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.03D-15 1.45D-09 XBig12= 1.75D+02 5.40D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.03D-15 1.45D-09 XBig12= 7.04D+01 1.82D+00. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 2.66D-01 7.60D-02. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 1.90D-04 1.23D-03. 49 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 2.38D-08 1.18D-05. 6 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 2.63D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 7.33D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.012 3.773 100.066 -0.313 -6.355 83.546 230.275 19.550 177.474 -10.732 -32.237 149.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT999.300S 2018-04-19T14:27:52.000+02:00 -18.83987 -18.81900 -18.79741 -18.77983 -10.06714 -10.04430 -9.99372 -9.97927 -9.96444 -9.96012 -9.94069 -9.93587 -1.04673 -1.02177 -0.96660 -0.95933 -0.81039 -0.76373 -0.72828 -0.69824 -0.65371 -0.59703 -0.58311 -0.54651 -0.52044 -0.49316 -0.48215 -0.45290 -0.43900 -0.42912 -0.41924 -0.41046 -0.39325 -0.39075 -0.38709 -0.37727 -0.37023 -0.36431 -0.34038 -0.32229 -0.31810 -0.31182 -0.30371 -0.27261 -0.26490 -0.24947 -0.24629 -0.23948 -0.08955 -0.06541 -0.06029 0.01047 0.02156 0.03437 0.04337 0.05644 0.07782 0.08438 0.09061 0.09676 0.10419 0.11227 0.11930 0.12245 0.12718 0.15347 0.15697 0.16155 0.17169 0.18279 0.20181 0.20729 0.21947 0.22274 0.23695 0.25519 0.27089 0.28129 0.29955 0.31434 0.31897 0.33054 0.33947 0.35885 0.36614 0.37519 0.38693 0.38989 0.39657 0.41296 0.41980 0.42508 0.44325 0.45480 0.45781 0.47399 0.48021 0.49466 0.50772 0.51839 0.52011 0.57669 0.59956 0.62132 0.68441 0.68919 0.70518 0.75168 0.76028 0.76484 0.80856 0.82321 0.84814 0.86496 0.89332 0.90769 0.92306 0.96062 0.97243 1.00075 1.02258 1.04507 1.07225 1.10046 1.12867 1.15738 1.18597 1.22749 1.24354 1.28817 1.34206 1.41771 1.57991 1.67091 1.69790 1.76234 6.88254 22.33199 22.43865 22.47872 22.56181 22.57319 22.60894 22.62348 22.63933 41.43223 41.50036 41.52104 41.53891 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 Br O O O O C C C C C C C C H H H H H H H H H 0.013598 -0.188222 -0.178441 -0.405521 -0.225343 -0.311985 -0.029214 -0.190271 -0.518127 -0.525019 -0.457628 0.176932 0.150486 0.304659 0.286902 0.299966 0.266876 0.263959 0.337157 0.289432 0.254281 0.385524 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O O O C C C C C C C C 0.013598 -0.188222 -0.178441 -0.019997 -0.225343 -0.007326 0.257687 0.109695 0.012708 -0.187862 0.086085 0.176932 0.150486 0.00000 1.44254835e+00 -1.15881459e+00 9.08086388e-01 1.36011649e+02 3.77344993e+00 1.00066409e+02 -3.13032069e-01 -6.35466777e+00 8.35461674e+01 -19.1890 -7.5047 0.0008 0.0009 0.0009 8.5024 34.8502 66.3383 95.4693 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 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