Gaussian 09 GINC-KIMIK2071 CBGUSER 000257897 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.0626999999998 0 1 AuxInfo=1/0/N:19,18,13,14,15,16,12,9,10,8,17,11,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s7;s5;s6;s3s10;s9s11;s8;s8;s13;s14;s1s15s16;s2;s3;s9;s10;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20230.inp" -scrdir="/scratch/" chk=000257897.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 000257897 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 5 5 5 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 17 6 18 11 19 7 6 7 9 10 8 13 14 12 20 11 21 12 22 15 23 16 24 17 25 17 26 27 28 29 30 31 32 1.9133 1.3848 1.4539 1.3688 1.4504 1.2141 1.4114 1.4882 1.404 1.3961 1.4989 1.4016 1.4037 1.3926 1.0936 1.4056 1.0886 1.4069 1.0842 1.3983 1.0932 1.3972 1.0943 1.3965 1.0908 1.3968 1.0909 1.0931 1.0962 1.0984 1.0936 1.0987 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 6 6 7 2 2 5 4 4 5 7 7 13 5 5 12 6 6 11 3 3 10 9 9 11 8 8 15 8 8 16 13 13 17 14 14 17 1 1 15 2 2 2 27 27 28 3 3 3 30 30 31 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 7 9 9 5 10 10 5 8 8 13 14 14 12 20 20 11 21 21 10 12 12 11 22 22 15 23 23 16 24 24 17 25 25 17 26 26 15 16 16 27 28 29 28 29 29 30 31 32 31 32 32 115.7806 118.2245 122.9822 118.2625 118.7552 122.3265 115.6493 121.6463 122.8282 120.8422 116.2985 121.3363 118.5991 120.0464 121.6656 119.1268 119.2075 118.2681 120.8032 120.9277 112.9398 125.47 121.5901 118.5605 120.019 121.4205 120.1267 120.1163 119.7554 120.2602 119.4188 120.3198 118.9483 120.0898 120.9617 118.8047 120.1745 121.0197 119.0948 119.0998 121.8053 108.7963 101.8812 111.3224 111.5922 111.6651 111.1684 110.306 101.596 110.3198 111.0003 112.1449 110.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 6 6 6 19 19 11 11 11 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 4 4 5 5 7 7 14 14 7 7 13 13 5 5 20 20 6 6 21 21 3 3 10 10 8 8 23 23 8 8 24 24 13 13 25 25 14 14 26 26 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 18 18 18 11 11 19 19 19 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 10 27 28 29 10 12 30 31 32 2 10 2 10 4 8 4 8 12 20 12 20 11 21 11 21 13 14 13 14 15 23 15 23 16 24 16 24 11 22 11 22 3 12 3 12 9 22 9 22 17 25 17 25 17 26 17 26 1 16 1 16 1 15 1 15 -76.2385 110.7158 -70.2437 171.7968 53.2254 -179.3879 0.5044 -62.4525 179.7718 61.9932 6.5142 179.148 -173.3993 -0.7655 63.2748 -118.7404 -116.8121 61.1727 0.0704 -179.981 -179.8469 0.1018 173.8716 -5.7608 0.7742 -178.8582 -154.5469 23.9019 27.4254 -154.1258 179.1323 -0.399 0.7058 -178.8255 -179.5523 0.0346 -1.083 178.5039 0.5769 -179.4847 -179.3717 0.5667 179.8013 -0.0958 -0.5668 179.5361 179.5492 -0.3882 -0.5672 179.4954 0.0811 -179.7556 179.6141 -0.2226 0.6588 -179.7068 -178.9244 0.7101 179.5602 -0.5099 -0.6046 179.3253 -179.9301 0.14 0.4386 -179.4912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 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 32 32 32 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= 9730 NPrTT= 49564 LenC2= 8709 LenP2D= 28338. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 4.47D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00458 0.01021 0.01110 0.01477 0.01744 0.01928 0.02015 0.02056 0.02060 0.02072 0.02078 0.02090 0.02101 0.02104 0.02111 0.02122 0.02124 0.02128 0.02132 0.02137 0.02160 0.02634 0.02768 0.04357 0.09917 0.10066 0.10611 0.10658 0.15596 0.15721 0.15857 0.15872 0.15995 0.16000 0.16001 0.16005 0.16014 0.16022 0.16026 0.16064 0.16585 0.17601 0.21752 0.22010 0.22825 0.23214 0.23866 0.24241 0.24412 0.24683 0.24941 0.25003 0.25064 0.26123 0.26509 0.27962 0.31873 0.33703 0.33835 0.33910 0.34067 0.34114 0.34340 0.34393 0.34431 0.34446 0.34473 0.34716 0.34725 0.34987 0.35538 0.37264 0.38307 0.38806 0.41452 0.41674 0.41964 0.42915 0.44937 0.45127 0.45377 0.45548 0.46050 0.46167 0.47200 0.47892 0.50365 0.55985 0.80246 RFO step: Lambda=-4.37421596D-08. 1 2 0.00084054 0.00000087 0.00000085 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.70690 2.65827 2.79706 2.64053 2.77307 2.40410 2.70875 2.82900 2.68309 2.65718 2.84549 2.68356 2.68435 2.66290 2.07013 2.67688 2.06659 2.68121 2.06586 2.66842 2.06839 2.66109 2.06893 2.66526 2.06655 2.66995 2.06644 2.09390 2.07942 2.08527 2.09166 2.07762 2.09167 2.02528 2.05632 2.12207 2.05482 2.10324 2.10672 2.06584 2.10522 2.11381 2.08526 2.08380 2.14041 2.06465 2.07668 2.13359 2.07521 2.07372 2.10066 2.09502 2.08711 2.01032 2.17586 2.09697 2.07473 2.08815 2.12030 2.10740 2.09400 2.08135 2.11159 2.06601 2.10555 2.07475 2.10490 2.10351 2.07256 2.10721 2.10342 2.08040 2.07958 2.12320 1.93143 1.83640 1.90881 1.91892 1.93661 1.92929 1.94132 1.83283 1.94068 1.91563 1.91606 1.91573 -1.72573 1.52674 -0.97453 -3.04646 1.16409 3.13445 0.00141 -1.07127 3.14086 1.07001 0.20404 -3.05094 -3.02118 0.00703 0.69438 -2.47431 -2.36130 0.75320 -0.02615 -3.12786 3.03276 -0.06895 3.04554 -0.06567 0.01473 -3.09648 -2.73015 0.35302 0.43810 -2.76192 3.08995 -0.01987 0.00717 -3.10265 -3.10400 0.02854 -0.01866 3.11389 0.02290 -3.11511 3.12464 -0.01337 3.13143 -0.01829 -0.04040 3.09306 3.13242 -0.01282 -0.00023 3.13772 0.00880 -3.12560 3.11885 -0.01556 0.01372 -3.13134 -3.11862 0.01950 3.13341 -0.01399 -0.01536 3.12043 3.13863 0.00283 0.00050 -3.13529 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00005 0.00002 0.00001 -0.00002 -0.00001 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0.00000 0.00000 -0.00017 0.00013 -0.00008 0.00002 0.00005 -0.00011 0.00012 0.00000 -0.00013 0.00010 0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00007 0.00005 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00011 0.00012 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00009 0.00003 0.00019 -0.00032 0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00003 -0.00010 -0.00014 -0.00233 -0.00236 -0.00202 -0.00009 0.00013 -0.00012 -0.00010 -0.00008 0.00018 0.00024 0.00007 0.00013 0.00048 0.00050 0.00059 0.00061 -0.00010 -0.00012 -0.00021 -0.00023 0.00001 0.00002 -0.00003 -0.00002 -0.00025 -0.00023 -0.00027 -0.00024 0.00013 0.00016 0.00010 0.00013 -0.00012 -0.00002 -0.00009 0.00000 -0.00003 -0.00004 -0.00001 -0.00002 0.00011 -0.00010 0.00010 -0.00011 -0.00011 -0.00009 0.00012 0.00014 -0.00003 -0.00003 -0.00006 -0.00005 0.00002 -0.00002 -0.00008 -0.00012 -0.00002 -0.00005 -0.00002 -0.00005 0.00002 0.00005 0.00007 0.00010 3.70682 2.65825 2.79694 2.64063 2.77305 2.40420 2.70879 2.82907 2.68303 2.65717 2.84527 2.68353 2.68444 2.66291 2.07013 2.67686 2.06659 2.68122 2.06584 2.66844 2.06839 2.66101 2.06894 2.66522 2.06655 2.67000 2.06645 2.09388 2.07944 2.08529 2.09166 2.07762 2.09167 2.02510 2.05645 2.12199 2.05484 2.10329 2.10661 2.06595 2.10522 2.11368 2.08536 2.08383 2.14038 2.06469 2.07667 2.13357 2.07519 2.07375 2.10064 2.09503 2.08711 2.01025 2.17591 2.09699 2.07473 2.08812 2.12033 2.10741 2.09401 2.08134 2.11158 2.06590 2.10566 2.07476 2.10488 2.10352 2.07258 2.10721 2.10339 2.08041 2.07957 2.12318 1.93145 1.83637 1.90891 1.91895 1.93680 1.92897 1.94135 1.83284 1.94070 1.91560 1.91606 1.91570 -1.72583 1.52660 -0.97685 -3.04882 1.16207 3.13436 0.00154 -1.07139 3.14076 1.06993 0.20422 -3.05071 -3.02110 0.00715 0.69486 -2.47382 -2.36070 0.75381 -0.02625 -3.12798 3.03255 -0.06918 3.04555 -0.06565 0.01470 -3.09650 -2.73040 0.35279 0.43783 -2.76217 3.09007 -0.01971 0.00727 -3.10252 -3.10412 0.02852 -0.01875 3.11389 0.02288 -3.11515 3.12463 -0.01339 3.13155 -0.01838 -0.04030 3.09295 3.13231 -0.01291 -0.00010 3.13786 0.00877 -3.12563 3.11879 -0.01561 0.01374 -3.13137 -3.11870 0.01938 3.13339 -0.01403 -0.01538 3.12037 3.13865 0.00289 0.00056 -3.13520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.005612 0.000841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.130729e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 5 5 5 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 17 6 18 11 19 7 6 7 9 10 8 13 14 12 20 11 21 12 22 15 23 16 24 17 25 17 26 27 28 29 30 31 32 1.9616 1.4067 1.4801 1.3973 1.4674 1.2722 1.4334 1.497 1.4198 1.4061 1.5058 1.4201 1.4205 1.4091 1.0955 1.4165 1.0936 1.4188 1.0932 1.4121 1.0945 1.4082 1.0948 1.4104 1.0936 1.4129 1.0935 1.108 1.1004 1.1035 1.1069 1.0994 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 11 6 6 7 2 2 5 4 4 5 7 7 13 5 5 12 6 6 11 3 3 10 9 9 11 8 8 15 8 8 16 13 13 17 14 14 17 1 1 15 2 2 2 27 27 28 3 3 3 30 30 31 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 7 9 9 5 10 10 5 8 8 13 14 14 12 20 20 11 21 21 10 12 12 11 22 22 15 23 23 16 24 24 17 25 25 17 26 26 15 16 16 27 28 29 28 29 29 30 31 32 31 32 32 116.0397 117.8185 121.5858 117.7323 120.5066 120.7062 118.3636 120.6204 121.1125 119.4767 119.3927 122.6365 118.2954 118.9851 122.2456 118.9005 118.8153 120.3592 120.0356 119.5825 115.1827 124.6678 120.1477 118.873 119.6422 121.4844 120.7451 119.9776 119.2526 120.9853 118.3737 120.6389 118.8747 120.6017 120.5224 118.7488 120.734 120.5168 119.1979 119.151 121.6503 110.6625 105.2177 109.367 109.9461 110.9595 110.5402 111.2292 105.0137 111.193 109.7574 109.7821 109.7633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 6 6 6 19 19 11 11 11 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 4 4 5 5 7 7 14 14 7 7 13 13 5 5 20 20 6 6 21 21 3 3 10 10 8 8 23 23 8 8 24 24 13 13 25 25 14 14 26 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 18 18 18 11 11 19 19 19 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 10 27 28 29 10 12 30 31 32 2 10 2 10 4 8 4 8 12 20 12 20 11 21 11 21 13 14 13 14 15 23 15 23 16 24 16 24 11 22 11 22 3 12 3 12 9 22 9 22 17 25 17 25 17 26 17 26 1 16 1 16 1 15 1 -98.8773 87.4757 -55.8362 -174.5492 66.6972 179.591 0.0806 -61.3793 179.958 61.307 11.6907 -174.8061 -173.1007 0.4026 39.785 -141.7678 -135.2923 43.1549 -1.4985 -179.2132 173.7643 -3.9504 174.4967 -3.7625 0.844 -177.4152 -156.426 20.2263 25.1011 -158.2466 177.0408 -1.1385 0.4106 -177.7687 -177.8462 1.6355 -1.0689 178.4128 1.3121 -178.4827 179.0287 -0.7661 179.418 -1.0477 -2.3149 177.2194 179.4746 -0.7345 -0.013 179.7779 0.5044 -179.0838 178.6967 -0.8915 0.7863 -179.4128 -178.6837 1.1172 179.5311 -0.8013 -0.8803 178.7872 179.83 0.1623 0.0286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.0626999999998 AuxInfo=1/0/N:19,18,13,14,15,16,12,9,10,8,17,11,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s7;s5;s6;s3s10;s9s11;s8;s8;s13;s14;s1s15s16;s2;s3;s9;s10;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.268137 0.000000 10.108434 4.663124 0.000000 6.872495 3.239585 6.399580 0.000000 7.000777 2.449517 4.166273 2.376474 0.000000 7.996795 1.384784 3.600364 3.138741 1.411438 0.000000 6.189461 2.966274 5.654395 1.214099 1.488157 2.548262 0.000000 4.690956 4.015020 6.453196 2.363612 2.537286 3.642439 1.498895 0.000000 7.092297 3.702351 3.699428 3.413348 1.403981 2.416603 2.489179 3.117899 0.000000 8.929492 2.353787 2.312876 4.463322 2.451303 1.396073 3.829368 4.817441 2.809181 0.000000 8.969472 3.639522 1.368838 5.064851 2.802606 2.404904 4.290102 5.115837 2.406708 1.405632 0.000000 8.121438 4.183021 2.467424 4.656647 2.442000 2.803982 3.785199 4.427320 1.392619 2.455020 1.406919 0.000000 4.171959 4.253831 6.212109 3.591248 2.951819 3.835417 2.529066 1.401569 3.316757 4.779685 4.986081 4.371840 0.000000 4.170216 5.201892 7.761519 2.838800 3.777225 4.932067 2.496280 1.403717 4.243131 6.151664 6.413801 5.603949 2.430017 0.000000 2.865204 5.567838 7.347023 4.762158 4.331459 5.211704 3.809065 2.426271 4.523733 6.085640 6.195969 5.504018 1.398261 2.806263 0.000000 2.865500 6.326866 8.699881 4.222327 4.932867 6.068118 3.787776 2.428881 5.241206 7.217423 7.396556 6.526913 2.809695 1.397245 2.440750 0.000000 1.913298 6.459338 8.497993 4.992275 5.132528 6.161596 4.276205 2.777680 5.335274 7.167855 7.282181 6.463498 2.407408 2.404991 1.396499 1.396777 0.000000 8.990292 1.453898 5.607190 3.014097 3.174413 2.404734 3.301260 4.560696 4.468476 3.366796 4.603789 5.068215 5.160664 5.494331 6.470257 6.742737 7.141650 0.000000 10.538351 5.999172 1.450448 7.344681 5.091282 4.821064 6.545048 7.209479 4.264262 3.659399 2.419803 2.874257 6.916365 8.442787 7.924607 9.289154 9.039158 6.925686 0.000000 6.560297 4.598087 4.605343 3.563007 2.159094 3.408393 2.675086 2.951771 1.093564 3.902732 3.398705 2.149782 3.258778 3.810653 4.269566 4.702319 4.874398 5.252931 4.932946 0.000000 9.761318 2.574393 2.519944 5.235225 3.438398 2.165767 4.711757 5.714976 3.897718 1.088589 2.175706 3.442071 5.623958 7.054468 6.901038 8.114271 8.027038 3.503660 3.969719 4.991251 0.000000 8.421804 5.266936 2.772931 5.514272 3.419452 3.888130 4.639776 5.121200 2.150727 3.441061 2.178376 1.084201 5.002373 6.187947 5.976508 6.999195 6.887409 6.129771 2.594166 2.468730 4.343840 0.000000 5.025510 3.713263 5.335220 3.902150 2.628422 3.219295 2.750034 2.167235 2.982457 3.966801 4.188820 3.780169 1.093157 3.421399 2.160400 3.902815 3.400094 4.849776 6.100281 3.234677 4.751190 4.476315 0.000000 5.031931 5.439899 8.175287 2.556865 4.086560 5.229026 2.683369 2.162650 4.613247 6.501691 6.809950 6.005537 3.417339 1.094333 3.900411 2.166488 3.403081 5.448266 8.876441 4.166555 7.393697 6.600318 4.319257 0.000000 2.980502 6.063698 7.473988 5.710553 4.978143 5.703231 4.688793 3.415244 5.071535 6.402971 6.451819 5.846210 2.162056 3.897070 1.090840 3.429498 2.169694 7.115517 7.990388 4.896891 7.145639 6.249388 2.487701 4.991167 0.000000 2.981943 7.265852 9.714335 4.898918 5.887391 7.047350 4.657591 3.418215 6.175657 8.228537 8.400656 7.483241 3.900555 2.162065 3.429881 1.090866 2.170575 7.551291 10.271590 5.554482 9.131425 7.910786 4.993663 2.498029 4.331788 0.000000 9.971239 2.081512 5.357393 3.776242 3.686943 2.748373 4.082651 5.445943 4.803100 3.321997 4.533188 5.169458 6.036533 6.404579 7.387546 7.694016 8.101494 1.093059 6.681508 5.659621 3.267049 6.190866 5.639490 6.305771 8.005091 8.501949 0.000000 9.152020 1.992954 6.453428 3.611549 4.029679 3.249716 3.950926 5.010405 5.385333 4.185400 5.500284 6.016741 5.538248 5.857055 6.744326 7.012971 7.381135 1.096248 7.819393 6.142434 4.165042 7.093185 5.259569 5.827228 7.351046 7.784921 1.810650 0.000000 8.536578 2.117007 6.009309 2.086569 2.928065 2.665341 2.682408 4.013870 4.208083 3.832347 4.868382 5.038350 4.875137 4.766023 6.167498 6.083142 6.662269 1.098418 7.212556 4.811771 4.220427 6.051481 4.779118 4.563738 6.944637 6.811305 1.813231 1.810507 0.000000 9.906217 6.271652 2.097802 7.474714 5.153579 5.058581 6.546738 6.989014 4.201561 4.030587 2.738537 2.866603 6.530700 8.202988 7.395532 8.909621 8.531153 7.333062 1.093622 4.740821 4.461168 2.402039 5.718736 8.742651 7.358236 9.895982 7.238830 8.191592 7.575377 0.000000 11.503987 6.641327 1.987832 8.272403 6.027583 5.581828 7.503894 8.202944 5.306441 4.296544 3.253472 3.928153 7.865803 9.468820 8.866081 10.317770 10.027855 7.554496 1.098656 6.018376 4.350122 3.691867 6.990219 9.906814 8.869026 11.316159 7.212249 8.399092 7.950238 1.806719 0.000000 10.759705 6.298471 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21337 0.78970 1.08534 1.22732 1.35720 0.28705 0.41793 0.53342 0.01440 0.01798 0.02236 1.13225 0.85947 0.93711 0.90116 1.34780 0.96357 1.14625 0.47351 0.14237 0.38548 1.13228 0.85938 0.94420 0.88989 1.09706 1.12823 1.22737 0.28183 0.28650 0.40503 1.13244 0.85921 0.97090 0.85989 1.35010 1.08410 0.97224 0.42746 0.20612 0.32907 1.17422 0.81382 0.74477 0.43663 0.88918 0.88484 0.88256 -0.01792 0.02146 0.01406 1.17442 0.81380 0.77026 0.33726 0.91475 0.81011 0.82200 0.00893 0.07823 0.05615 1.17451 0.81367 0.78958 0.35908 0.94630 0.86424 0.70421 0.09177 0.06317 0.18687 1.17433 0.81384 0.75530 0.43289 0.90424 0.87193 0.84789 -0.07445 -0.05090 0.00156 1.17436 0.81393 0.75148 0.55059 0.91008 0.85359 0.85922 0.11138 0.10889 0.19533 1.17428 0.81399 0.74636 0.56610 0.90398 0.86922 0.88206 0.18302 0.16063 0.21943 1.17445 0.81396 0.78086 0.29234 0.78432 0.87425 0.88935 0.00022 -0.00325 0.02628 1.17425 0.81412 0.74303 0.52430 0.89976 0.89551 0.87110 0.07849 0.21384 0.18712 1.17438 0.81393 0.75722 0.55252 0.93217 0.84789 0.83854 0.14370 0.09438 0.17210 1.17438 0.81398 0.75577 0.55120 0.89983 0.87700 0.84085 0.04523 0.19210 0.22161 1.17436 0.81405 0.75475 0.51078 0.89322 0.88685 0.85212 -0.07143 0.19128 0.18253 1.17436 0.81404 0.75420 0.52092 0.93720 0.85525 0.83918 0.14192 0.01734 0.12542 1.17449 0.81396 0.75125 0.66364 0.82763 0.84775 0.87503 0.00954 0.10089 0.16841 1.17434 0.81422 0.74886 0.69773 0.98003 0.69958 0.96838 0.19499 0.06839 0.19604 1.17433 0.81428 0.75183 0.68273 0.94307 0.79896 0.90967 0.20215 0.10266 0.15959 0.51633 0.23360 0.50848 0.20666 0.51864 0.23073 0.51282 0.21732 0.51083 0.21231 0.51345 0.23069 0.51357 0.22989 0.51960 0.26729 0.51624 0.25686 0.50856 0.21322 0.51682 0.25817 0.51345 0.23878 0.51660 0.25746 -2.1882 -2.6768 1.5781 3.8005 -112.4289 -113.8124 -120.3961 9.7130 -2.0916 -2.8191 3.1169 1.7334 -4.8503 9.7130 -2.0916 -2.8191 -194.5809 57.0009 22.9166 -89.2466 -3.6967 42.3262 -36.0488 12.0269 -9.3376 20.6349 -7452.2793 -2019.4251 -595.7208 757.4128 -51.2300 479.3841 10.8473 -65.5766 67.3946 -1494.5621 -1369.2205 -443.0923 5.1757 -50.9285 167.5309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.0626999999998 AuxInfo=1/0/N:19,18,13,14,15,16,12,9,10,8,17,11,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s7;s5;s6;s3s10;s9s11;s8;s8;s13;s14;s1s15s16;s2;s3;s9;s10;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.804022 0.000000 10.638877 4.788203 0.000000 6.960298 2.943502 6.439568 0.000000 7.183534 2.468342 4.246054 2.414093 0.000000 8.424783 1.406694 3.680692 3.012218 1.433409 0.000000 6.284834 2.947443 5.739087 1.272197 1.497043 2.558067 0.000000 4.780771 4.242701 6.663224 2.402307 2.592523 3.827550 1.505770 0.000000 7.150551 3.737631 3.749042 3.583751 1.419830 2.442273 2.532799 3.101432 0.000000 9.434277 2.415638 2.375609 4.361891 2.466792 1.406121 3.843291 5.008341 2.810718 0.000000 9.398948 3.718096 1.397309 5.091763 2.852251 2.448915 4.345766 5.281324 2.435085 1.416543 0.000000 8.324595 4.242235 2.494192 4.783315 2.477216 2.839927 3.838583 4.489430 1.409144 2.457337 1.418838 0.000000 4.241861 4.796960 6.566480 3.671620 3.056897 4.237232 2.567173 1.420078 3.183304 5.198029 5.272324 4.397337 0.000000 4.238581 5.294131 7.976196 2.839026 3.845351 5.046185 2.512557 1.420496 4.337591 6.290552 6.587985 5.744696 2.447334 0.000000 2.921711 6.151710 7.790711 4.836111 4.459160 5.644265 3.857542 2.461869 4.436817 6.569544 6.551286 5.579946 1.412068 2.830464 0.000000 2.923048 6.550347 9.013950 4.233654 5.033300 6.276909 3.819612 2.461792 5.326095 7.467120 7.652587 6.694457 2.833911 1.408190 2.465100 0.000000 1.961608 6.895676 8.913048 5.040147 5.259251 6.506305 4.323431 2.819169 5.345890 7.566195 7.616841 6.604445 2.430346 2.427572 1.410392 1.412878 0.000000 9.721195 1.480140 5.505290 3.108892 3.401272 2.449014 3.625980 5.055597 4.652602 3.252282 4.550270 5.134549 5.889834 5.857706 7.233604 7.207484 7.789221 0.000000 10.944119 6.123181 1.467443 7.436059 5.160174 4.900522 6.621933 7.355643 4.299789 3.723388 2.453500 2.892148 7.119237 8.635241 8.206525 9.553966 9.344472 6.862218 0.000000 6.386242 4.630746 4.646588 3.835660 2.172406 3.436239 2.730406 2.813616 1.095463 3.906086 3.424319 2.161894 2.812610 3.878623 3.862939 4.694358 4.667262 5.498015 4.953405 0.000000 10.380551 2.638844 2.570556 5.082495 3.457307 2.170828 4.726009 5.944777 3.903591 1.093592 2.175330 3.444464 6.140602 7.206971 7.506121 8.404933 8.515172 3.269417 4.035052 4.999035 0.000000 8.527587 5.335232 2.793067 5.688737 3.457719 3.932949 4.698876 5.141693 2.169004 3.456884 2.197352 1.093206 4.905776 6.324743 5.918430 7.139410 6.944087 6.203322 2.596955 2.477876 4.359442 0.000000 5.090072 4.425778 5.730838 4.009462 2.743008 3.741459 2.797490 2.183562 2.740008 4.503386 4.509786 3.734602 1.094547 3.442109 2.168523 3.928184 3.420810 5.683292 6.286559 2.625667 5.415119 4.263218 0.000000 5.103107 5.312926 8.294224 2.508714 4.118092 5.200637 2.679382 2.166701 4.761880 6.496785 6.904267 6.155586 3.431418 1.094832 3.924947 2.180153 3.428499 5.597136 9.025400 4.399533 7.361726 6.792569 4.336663 0.000000 3.022592 6.779098 8.003476 5.798584 5.120951 6.220524 4.745686 3.454635 4.943454 6.996599 6.869188 5.905270 2.182208 3.923899 1.093572 3.453743 2.179854 7.975481 8.312374 4.392640 7.902252 6.131706 2.503711 5.018295 0.000000 3.023659 7.412890 10.015679 4.898511 5.986979 7.213178 4.692006 3.454943 6.303196 8.438275 8.647420 7.679632 3.927401 2.180067 3.453332 1.093515 2.181990 7.937121 10.548842 5.639450 9.365912 8.103840 5.021645 2.525057 4.353225 0.000000 10.585419 2.139159 5.041133 3.948015 3.843247 2.719199 4.364747 5.846095 4.885545 3.052406 4.300526 5.089588 6.627261 6.710276 8.012276 8.080421 8.634832 1.108042 6.410896 5.812272 2.848726 6.109892 6.322800 6.447907 8.715607 8.828457 0.000000 10.142025 2.063176 6.368317 3.713660 4.290324 3.330489 4.339056 5.655945 5.607652 4.108889 5.476258 6.117139 6.469736 6.368185 7.749128 7.665947 8.260250 1.100383 7.771668 6.434779 3.952217 7.200216 6.288431 6.078053 8.477440 8.347974 1.808445 0.000000 9.271226 2.119371 5.984975 2.376212 3.292318 2.776603 3.176748 4.607376 4.543460 3.783869 4.907217 5.229491 5.649689 5.212324 6.951936 6.598299 7.338933 1.103476 7.235895 5.230521 4.041771 6.255679 5.633234 4.798536 7.799526 7.239620 1.822130 1.811236 0.000000 10.379246 6.390738 2.134201 7.591890 5.215972 5.135048 6.636308 7.164350 4.226563 4.092466 2.778896 2.880094 6.724151 8.466556 7.689700 9.256113 8.892446 7.315435 1.106861 4.751102 4.521606 2.396805 5.838380 8.980936 7.668659 10.276431 7.006653 8.200978 7.677610 0.000000 12.000717 6.834246 2.048904 8.377281 6.135219 5.715257 7.615868 8.402014 5.363269 4.424027 3.325710 3.962875 8.158296 9.695961 9.246784 10.631078 10.410620 7.504390 1.099428 6.048661 4.494864 3.691030 7.289831 10.067668 9.315428 11.631389 6.944298 8.359285 7.966434 1.804609 0.000000 10.915806 6.425351 2.133757 7.366837 5.212852 5.133125 6.598640 7.328836 4.230583 4.095591 2.777838 2.879700 7.210977 8.510426 8.283622 9.436442 9.316650 7.028664 1.106866 4.748769 4.542527 2.388607 6.500499 8.834888 8.468169 10.377004 6.557937 8.016759 7.251112 1.810961 1.804678 0.000000 0.5671329 0.1083570 0.0943826 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9730 NPrTT= 49564 LenC2= 8626 LenP2D= 27931. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 4.46D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -817.086613169179 -817.126834259830 -0.040221090651 -817.280536004206 -0.153701744376 -816.437879084883 0.842656919323 -817.260978709556 -0.823099624673 -817.357893686502 -0.096914976946 -817.359081526459 -0.001187839957 -817.359428560764 -0.000347034305 -817.359497751674 -0.000069190909 -817.359500481869 -0.000002730196 -817.359500624020 -0.000000142150 -817.359500652528 -0.000000028509 -817.359500654127 -0.000000001598 -817.359500654303 -0.000000000176 -817.359500654349 -0.000000000046 -817.359500654315 0.000000000034 -817.359500654 16 8.055729904030e+02 -4.519993170617e+03 1.587842820522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086523. IVT= 162485 IEndB= 162485 NGot= 402653184 MDV= 122746669 LenX= 122746669 LenY= 122699139 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.60906264e-01 -1.05314029e+00 6.20889677e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014420242 -0.010100592 -0.002398803 0.008170433 -0.003463946 -0.009844491 -0.012866766 -0.003022895 -0.005562297 0.010196151 0.074396961 0.026108805 -0.000897029 -0.002372800 0.002004972 -0.007443783 -0.002627998 -0.005751623 -0.000849430 -0.064685628 -0.021911191 -0.008432258 0.006504871 0.004228602 0.009179477 -0.001895368 0.004956569 0.005176698 -0.000955798 0.005645318 0.000302097 0.006809201 -0.004939410 -0.006501989 -0.004712566 0.001741258 -0.007212228 -0.005366703 -0.004935504 0.004430074 0.006830691 0.005834329 -0.003559769 -0.007054627 -0.008462026 0.006317775 0.006955985 0.007667391 0.000814818 -0.001565522 -0.000803917 0.006444893 0.008303809 -0.006894788 -0.009445647 0.003945437 -0.009729602 0.001467181 -0.000888842 0.000646401 -0.000963657 -0.000012661 -0.001796677 -0.001581723 -0.004865522 0.003563705 -0.000811773 -0.000263706 -0.000035691 -0.000958976 0.000396308 0.000070267 0.001051469 -0.001540115 -0.001173027 0.002084436 -0.000671160 0.000677365 -0.007404018 0.006425776 0.002463095 -0.000559938 0.009170432 0.001514694 -0.000462056 0.002961858 0.001797836 0.003048223 -0.008228688 0.001975111 -0.002014926 -0.006492643 0.004711153 -0.001138000 -0.001913550 0.008632180 0.074396961 0.011887584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.375672705426 -817.375703218899 -0.000030513474 -817.375701233662 0.000001985238 -817.375703635398 -0.000002401737 -817.375703655672 -0.000000020273 -817.375703685481 -0.000000029809 -817.375703687538 -0.000000002058 -817.375703687627 -0.000000000088 -817.375703687641 -0.000000000015 -817.375703688 9 8.045594820332e+02 -4.470457975964e+03 1.563762190054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086523. IVT= 162485 IEndB= 162485 NGot= 402653184 MDV= 122746669 LenX= 122746669 LenY= 122699139 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808882 -18.772287 -18.753691 -9.993230 -9.983907 -9.977321 -9.974112 -9.963417 -9.932641 -9.931909 -9.931825 -9.931561 -9.931418 -9.927860 -9.926779 -9.923524 -9.920980 -9.913320 -0.985054 -0.954099 -0.943238 -0.811868 -0.790268 -0.760539 -0.715177 -0.700310 -0.692924 -0.688238 -0.653807 -0.623506 -0.587518 -0.572374 -0.566152 -0.543469 -0.515282 -0.491510 -0.473792 -0.453095 -0.438235 -0.436638 -0.426727 -0.426468 -0.410497 -0.400404 -0.399516 -0.396683 -0.391112 -0.387126 -0.369341 -0.365182 -0.356861 -0.350673 -0.348682 -0.337390 -0.327619 -0.322924 -0.302091 -0.295048 -0.283925 -0.277685 -0.262360 -0.250205 -0.232128 -0.228721 -0.214337 -0.212508 -0.202727 -0.104076 -0.062747 -0.054041 -0.051738 -0.047304 -0.003713 0.029665 0.040346 0.048685 0.053524 0.054630 0.077804 0.079302 0.089826 0.096830 0.102374 0.119642 0.133676 0.138523 0.141682 0.146418 0.153046 0.157044 0.158757 0.164267 0.168695 0.174149 0.181971 0.189208 0.191834 0.205745 0.209667 0.219441 0.228083 0.233994 0.246173 0.250463 0.256872 0.260979 0.278812 0.279781 0.285100 0.291069 0.293437 0.304936 0.311469 0.312781 0.319080 0.327569 0.334464 0.340371 0.344788 0.349894 0.361083 0.365219 0.374495 0.377777 0.379500 0.384906 0.389228 0.400113 0.402840 0.413565 0.415228 0.419089 0.426060 0.432520 0.437860 0.442021 0.451614 0.457346 0.468113 0.474303 0.487259 0.504725 0.517731 0.534223 0.544881 0.559459 0.562572 0.583085 0.599968 0.604222 0.616871 0.635588 0.651041 0.658778 0.675583 0.709180 0.722122 0.747418 0.759784 0.768151 0.786240 0.794815 0.846946 0.851668 0.865056 0.872377 0.888244 0.905095 0.920632 0.924538 0.932532 0.950303 0.962660 0.975137 0.992862 1.010555 1.022263 1.037274 1.043670 1.062177 1.071771 1.085727 1.095829 1.104664 1.146783 1.154390 1.183088 1.189246 1.202362 1.227027 1.256913 1.333502 1.351408 1.447307 1.456676 1.655730 1.735148 1.793558 7.476214 22.242708 22.381082 22.495876 22.500402 22.536891 22.538234 22.549229 22.568675 22.589149 22.645613 22.678750 22.683063 22.706072 22.758154 22.776663 41.535135 41.542966 41.579953 29.116336 29.117314 29.117007 15.955243 15.956844 15.957368 15.956090 15.958252 15.954654 15.958448 15.953160 15.954597 15.954635 15.954136 15.954286 15.952543 15.954316 15.952724 2.543244 2.490833 2.628763 1.375878 1.588021 0.969312 1.615674 1.633134 1.681186 1.553443 1.639924 1.630191 1.718831 1.484919 1.495869 1.616491 1.459128 1.374631 1.466112 1.379434 1.550022 1.465511 1.214068 1.341916 1.383922 1.256683 1.292751 1.274850 1.280224 1.482269 1.324100 1.182809 1.761983 1.299379 1.263873 1.340141 1.551635 1.465041 1.753988 1.912184 1.304371 1.499179 0.762001 1.149997 1.450462 1.356380 2.169162 1.928589 2.239280 1.816457 1.379082 1.444203 1.557108 1.579798 1.809426 1.960705 0.291584 0.461851 0.978412 1.201097 1.653919 1.214845 1.405069 1.211986 1.822540 1.395937 1.314888 1.392177 1.331903 1.417008 1.425650 1.192194 1.500039 1.393495 1.452509 1.232807 1.220615 1.623229 1.121166 1.822202 1.109527 1.142963 1.712285 1.410745 1.309714 1.688644 1.846896 1.417975 1.672241 1.423363 1.399899 1.879299 1.525866 1.639102 1.607950 1.546274 1.889327 1.797372 1.498366 1.537115 1.599799 1.597407 1.737942 1.529850 2.061872 1.847555 1.763548 1.749379 1.819302 1.839843 1.884983 2.181562 2.103031 1.915347 1.814642 1.813959 1.615917 1.747994 1.895407 1.284791 1.974456 1.924040 2.317121 1.782356 1.879721 2.208404 2.203218 1.980203 2.359047 2.118519 3.221458 3.250002 2.413110 2.128091 2.193547 2.103025 2.450309 2.454346 2.249932 2.337487 2.564058 2.528666 2.517901 2.399706 2.596550 2.643275 2.638400 2.608183 2.845275 2.822060 2.754302 2.655295 2.761298 2.955222 2.958403 2.857834 2.995071 2.895665 2.887198 2.576522 2.990050 2.725807 2.873960 2.934902 2.686841 2.851719 2.688766 2.744987 2.724964 2.632919 2.826680 2.719625 2.794156 2.750786 2.784775 2.919964 2.938022 5.180629 5.382111 5.427129 3.357166 57.406797 57.405146 57.403830 57.394849 57.395686 57.401688 57.407502 57.405096 57.403354 57.394637 57.394072 57.396561 57.398700 57.381311 57.384196 105.843384 105.843875 105.840215 8.045594820332D+02 PT4005.900S 2018-02-22T16:22:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.033936 -0.288969 -0.251765 -0.191536 0.156384 0.214091 0.006605 0.323375 -0.328862 -0.519058 0.367216 -0.401527 -0.326827 -0.371935 -0.188498 -0.179841 -0.232576 -0.542573 -0.539263 0.250066 0.284855 0.250637 0.269865 0.276861 0.255854 0.256535 0.213111 0.226893 0.278218 0.225007 0.247776 0.225946 0.00000 -9.97732 -9.97411 -9.96342 -9.93264 -9.93191 -9.93182 -9.93156 -9.93142 -9.92786 -9.92678 -9.92352 -9.92098 -9.91332 -0.98505 -0.95410 -0.94324 -0.81187 -0.79027 -0.76054 -0.71518 -0.70031 -0.69292 -0.68824 -0.65381 -0.62351 -0.58752 -0.57237 -0.56615 -0.54347 -0.51528 -0.49151 -0.47379 -0.45310 -0.43823 -0.43664 -0.42673 -0.42647 -0.41050 -0.40040 -0.39952 -0.39668 -0.39111 -0.38713 -0.36934 -0.36518 -0.35686 -0.35067 -0.34868 -0.33739 -0.32762 -0.32292 -0.30209 -0.29505 -0.28392 -0.27769 -0.26236 -0.25020 -0.23213 -0.22872 -0.21434 -0.21251 -0.20273 -0.10408 -0.06275 -0.05404 -0.05174 -0.04730 -0.00371 0.02967 0.04035 0.04869 0.05352 0.05463 0.07780 0.07930 0.08983 0.09683 0.10237 0.11964 0.13368 0.13852 0.14168 0.14642 0.15305 0.15704 0.15876 0.16427 0.16869 0.17415 0.18197 0.18921 0.19183 0.20575 0.20967 0.21944 0.22808 0.23399 0.24617 0.25046 0.25687 0.26098 0.27881 0.27978 0.28510 0.29107 0.29344 0.30494 0.31147 0.31278 0.31908 0.32757 0.33446 0.34037 0.34479 0.34989 0.36108 0.36522 0.37450 0.37778 0.37950 0.38491 0.38923 0.40011 0.40284 0.41356 0.41523 0.41909 0.42606 0.43252 0.43786 0.44202 0.45161 0.45735 0.46811 0.47430 0.48726 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6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21458 0.78466 1.06243 1.23612 1.35991 0.28311 0.43153 0.54947 0.01388 0.02005 0.02222 1.13230 0.85945 0.93913 0.91091 1.34189 0.93951 1.15315 0.46675 0.14472 0.40342 1.13234 0.85935 0.94647 0.90088 1.07050 1.10960 1.24828 0.27957 0.28371 0.42688 1.13254 0.85915 0.97368 0.88186 1.34210 1.05425 0.96634 0.44736 0.22046 0.35339 1.17430 0.81382 0.74584 0.47567 0.89082 0.88633 0.84736 -0.03119 -0.06320 0.06888 1.17447 0.81382 0.76892 0.36847 0.92514 0.79655 0.79572 0.02347 0.03684 0.08964 1.17459 0.81370 0.78602 0.39140 0.92700 0.85911 0.69017 0.06013 0.05556 0.19908 1.17437 0.81388 0.75309 0.46089 0.89892 0.88526 0.81968 -0.07831 -0.11162 0.08115 1.17440 0.81392 0.75213 0.57204 0.92318 0.86663 0.81584 0.11239 0.10841 0.20265 1.17430 0.81401 0.74549 0.57270 0.91992 0.87386 0.85104 0.16964 0.15832 0.22819 1.17449 0.81397 0.77943 0.31817 0.77515 0.89512 0.85145 -0.01697 -0.03963 0.08806 1.17429 0.81412 0.74307 0.54202 0.89867 0.89976 0.84676 0.05174 0.19913 0.22349 1.17441 0.81395 0.75584 0.56561 0.92489 0.87413 0.80504 0.14991 0.08067 0.19844 1.17441 0.81399 0.75630 0.56341 0.89324 0.91268 0.79676 0.04316 0.19192 0.21397 1.17438 0.81408 0.75469 0.52406 0.88628 0.91191 0.81899 -0.07045 0.18898 0.18742 1.17439 0.81407 0.75460 0.53413 0.93410 0.86863 0.81377 0.12854 -0.01626 0.17788 1.17457 0.81397 0.75207 0.67174 0.80359 0.86178 0.84654 0.02162 0.07453 0.19825 1.17439 0.81428 0.74901 0.69543 0.95819 0.71849 0.94434 0.17963 0.08527 0.20002 1.17435 0.81431 0.74890 0.68942 0.95256 0.76873 0.91384 0.21627 0.09328 0.16436 0.51482 0.22414 0.50717 0.21847 0.51477 0.23835 0.51301 0.21456 0.50918 0.21113 0.51195 0.23416 0.51185 0.23312 0.51357 0.27932 0.51407 0.25640 0.50717 0.22691 0.51149 0.26376 0.51248 0.23753 0.51145 0.26352 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.022054 -0.291225 -0.257579 -0.231130 0.191368 0.206956 0.043245 0.302685 -0.341596 -0.507462 0.360746 -0.393046 -0.342888 -0.359846 -0.190344 -0.183837 -0.218646 -0.519062 -0.536039 0.261038 0.274360 0.246876 0.272426 0.279685 0.253899 0.255029 0.207111 0.229539 0.265918 0.224742 0.249995 0.225027 0.00000 -1.24436625e+00 -1.17200337e+00 6.95068778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1629 -2.9789 1.7667 4.6903 -112.3311 -110.9694 -122.4068 9.1797 -2.2610 -0.4315 2.9047 4.2664 -7.1710 9.1797 -2.2610 -0.4315 -231.0801 68.4685 11.3755 -106.1654 4.5313 35.0136 -46.9328 18.1988 -7.5863 24.5648 -8218.8541 -2147.8561 -463.4930 994.5637 -221.4178 610.8377 109.6339 -228.9205 159.4027 -1613.6566 -1488.2952 -452.3661 32.0125 -93.7438 229.5236 0 -817.3757037 7.413E-9 1.879E-5 2.159542,3.1719355,-5.3314775,6.8248984,-1.6809871,-0.3208419 C01 [X(C15H13Br1O3)] -1.2443662 -1.1720034 0.6950688 @ -0.000009668 0.000011625 -0.000000150 -0.000002152 0.000015008 -0.000018434 -0.000014605 -0.000017673 -0.000000041 -0.000002846 0.000050007 0.000003515 0.000005832 -0.000038962 0.000012410 -0.000036677 0.000018159 -0.000005709 0.000048103 -0.000071626 -0.000005184 -0.000056396 0.000018016 -0.000001965 0.000000915 0.000014787 -0.000003159 0.000004642 -0.000002259 0.000003300 0.000026133 0.000020809 0.000016937 0.000001879 -0.000003199 0.000000720 -0.000009357 0.000017082 -0.000000737 0.000060817 -0.000006370 0.000006413 0.000018532 0.000006806 0.000006986 -0.000034002 0.000025058 0.000004514 0.000002760 -0.000025700 -0.000014243 -0.000035939 -0.000056345 0.000025266 -0.000003893 0.000001484 -0.000002435 0.000004720 0.000001466 -0.000001962 -0.000002231 -0.000003209 0.000000788 0.000007303 0.000005911 -0.000004237 0.000001246 0.000001539 -0.000001688 -0.000009847 0.000004495 -0.000002350 -0.000001136 0.000001746 -0.000002236 0.000003530 0.000002548 -0.000003051 0.000001074 -0.000001680 -0.000017194 0.000019596 0.000006824 0.000006369 0.000015220 0.000012004 -0.000006359 -0.000003173 -0.000002658 0.000001614 0.000000416 -0.000003951 0.000002871 -0.000000794 -0.000001742 -0.000000571 308.0626999999998 AuxInfo=1/0/N:19,18,13,14,15,16,12,9,10,8,17,11,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s7;s5;s6;s3s10;s9s11;s8;s8;s13;s14;s1s15s16;s2;s3;s9;s10;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000257897 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.0626999999998 0 1 AuxInfo=1/0/N:19,18,13,14,15,16,12,9,10,8,17,11,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s7;s5;s6;s3s10;s9s11;s8;s8;s13;s14;s1s15s16;s2;s3;s9;s10;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20982.inp" -scrdir="/scratch/" chk=000257897-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 000257897 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000037 0.020072 0.005709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.498419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.7605870925 217 503 217 67 67 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.0626999999998 AuxInfo=1/0/N:19,18,13,14,15,16,12,9,10,8,17,11,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s7;s5;s6;s3s10;s9s11;s8;s8;s13;s14;s1s15s16;s2;s3;s9;s10;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.804022 0.000000 10.638877 4.788204 0.000000 6.960298 2.943502 6.439568 0.000000 7.183534 2.468342 4.246054 2.414093 0.000000 8.424783 1.406695 3.680693 3.012218 1.433409 0.000000 6.284835 2.947443 5.739088 1.272196 1.497044 2.558067 0.000000 4.780771 4.242702 6.663225 2.402308 2.592523 3.827549 1.505770 0.000000 7.150551 3.737632 3.749041 3.583751 1.419830 2.442273 2.532799 3.101432 0.000000 9.434276 2.415638 2.375610 4.361891 2.466792 1.406121 3.843291 5.008341 2.810718 0.000000 9.398948 3.718096 1.397310 5.091763 2.852250 2.448915 4.345765 5.281324 2.435085 1.416543 0.000000 8.324595 4.242235 2.494193 4.783314 2.477216 2.839927 3.838583 4.489430 1.409144 2.457337 1.418838 0.000000 4.241861 4.796960 6.566479 3.671620 3.056897 4.237231 2.567173 1.420078 3.183304 5.198028 5.272324 4.397336 0.000000 4.238581 5.294132 7.976197 2.839026 3.845352 5.046185 2.512558 1.420497 4.337592 6.290552 6.587985 5.744696 2.447335 0.000000 2.921711 6.151710 7.790711 4.836111 4.459160 5.644265 3.857542 2.461868 4.436817 6.569543 6.551286 5.579946 1.412068 2.830464 0.000000 2.923048 6.550347 9.013950 4.233653 5.033300 6.276908 3.819612 2.461792 5.326095 7.467120 7.652587 6.694456 2.833911 1.408189 2.465100 0.000000 1.961608 6.895677 8.913049 5.040148 5.259251 6.506305 4.323432 2.819169 5.345890 7.566195 7.616841 6.604445 2.430346 2.427573 1.410392 1.412879 0.000000 9.721195 1.480140 5.505291 3.108891 3.401273 2.449014 3.625980 5.055597 4.652603 3.252282 4.550271 5.134549 5.889834 5.857706 7.233604 7.207483 7.789221 0.000000 10.944119 6.123181 1.467442 7.436059 5.160173 4.900522 6.621933 7.355643 4.299789 3.723387 2.453499 2.892148 7.119237 8.635241 8.206525 9.553966 9.344473 6.862218 0.000000 6.386242 4.630746 4.646588 3.835659 2.172405 3.436239 2.730406 2.813616 1.095463 3.906086 3.424319 2.161893 2.812611 3.878624 3.862939 4.694358 4.667263 5.498015 4.953404 0.000000 10.380552 2.638844 2.570557 5.082495 3.457307 2.170829 4.726009 5.944777 3.903591 1.093592 2.175331 3.444465 6.140602 7.206971 7.506121 8.404933 8.515172 3.269418 4.035052 4.999035 0.000000 8.527587 5.335232 2.793068 5.688736 3.457718 3.932949 4.698876 5.141693 2.169004 3.456884 2.197352 1.093206 4.905776 6.324744 5.918430 7.139409 6.944087 6.203323 2.596956 2.477876 4.359443 0.000000 5.090072 4.425779 5.730838 4.009462 2.743009 3.741458 2.797491 2.183562 2.740008 4.503386 4.509786 3.734602 1.094547 3.442110 2.168523 3.928184 3.420810 5.683292 6.286559 2.625668 5.415120 4.263218 0.000000 5.103108 5.312926 8.294224 2.508714 4.118092 5.200637 2.679382 2.166702 4.761881 6.496785 6.904267 6.155585 3.431418 1.094832 3.924947 2.180153 3.428500 5.597135 9.025400 4.399533 7.361726 6.792569 4.336663 0.000000 3.022592 6.779098 8.003476 5.798584 5.120952 6.220524 4.745686 3.454635 4.943454 6.996599 6.869188 5.905270 2.182208 3.923900 1.093573 3.453744 2.179854 7.975481 8.312374 4.392641 7.902252 6.131706 2.503711 5.018295 0.000000 3.023658 7.412891 10.015679 4.898512 5.986980 7.213178 4.692006 3.454943 6.303197 8.438275 8.647420 7.679631 3.927402 2.180067 3.453331 1.093515 2.181990 7.937121 10.548842 5.639451 9.365912 8.103840 5.021645 2.525058 4.353225 0.000000 10.585420 2.139159 5.041133 3.948015 3.843247 2.719199 4.364747 5.846095 4.885545 3.052406 4.300526 5.089587 6.627261 6.710277 8.012276 8.080421 8.634832 1.108043 6.410895 5.812272 2.848725 6.109892 6.322800 6.447907 8.715607 8.828457 0.000000 10.142025 2.063177 6.368318 3.713660 4.290325 3.330490 4.339056 5.655945 5.607652 4.108889 5.476259 6.117139 6.469736 6.368185 7.749128 7.665947 8.260250 1.100383 7.771668 6.434779 3.952218 7.200217 6.288431 6.078053 8.477440 8.347974 1.808446 0.000000 9.271227 2.119371 5.984976 2.376213 3.292318 2.776604 3.176749 4.607377 4.543461 3.783869 4.907217 5.229491 5.649689 5.212325 6.951936 6.598299 7.338934 1.103475 7.235895 5.230521 4.041771 6.255680 5.633235 4.798536 7.799527 7.239621 1.822129 1.811236 0.000000 10.379245 6.390738 2.134201 7.591889 5.215971 5.135048 6.636308 7.164349 4.226562 4.092465 2.778896 2.880094 6.724150 8.466556 7.689700 9.256112 8.892445 7.315435 1.106861 4.751101 4.521606 2.396805 5.838380 8.980936 7.668658 10.276430 7.006652 8.200979 7.677610 0.000000 12.000717 6.834246 2.048903 8.377281 6.135218 5.715257 7.615868 8.402014 5.363268 4.424027 3.325710 3.962875 8.158295 9.695962 9.246784 10.631078 10.410620 7.504391 1.099429 6.048661 4.494864 3.691030 7.289831 10.067668 9.315427 11.631389 6.944298 8.359286 7.966434 1.804609 0.000000 10.915806 6.425351 2.133756 7.366836 5.212851 5.133125 6.598640 7.328836 4.230583 4.095591 2.777838 2.879700 7.210977 8.510427 8.283622 9.436443 9.316650 7.028664 1.106865 4.748769 4.542526 2.388607 6.500500 8.834888 8.468169 10.377005 6.557937 8.016760 7.251112 1.810961 1.804678 0.000000 C15H13BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.0626999999998 AuxInfo=1/0/N:19,18,13,14,15,16,12,9,10,8,17,11,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s7;s5;s6;s3s10;s9s11;s8;s8;s13;s14;s1s15s16;s2;s3;s9;s10;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5671329 0.1083570 0.0943826 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= 9730 NPrTT= 49564 LenC2= 8626 LenP2D= 27931. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 4.46D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -817.110540618845 -816.510416448401 0.600124170444 -817.046800870080 -0.536384421679 -817.243968081322 -0.197167211242 -817.364592275184 -0.120624193862 -817.371790656575 -0.007198381390 -817.375222448931 -0.003431792356 -817.375615554852 -0.000393105921 -817.375658911121 -0.000043356269 -817.375663453799 -0.000004542678 -817.375663835867 -0.000000382068 -817.375663929420 -0.000000093553 -817.375663950035 -0.000000020614 -817.375663951516 -0.000000001481 -817.375663951605 -0.000000000090 -817.375663951668 -0.000000000062 -817.375663951637 0.000000000030 -817.375663952 17 8.045596942534e+02 -4.470458407927e+03 1.563762462629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285086879. IVT= 162841 IEndB= 162841 NGot= 402653184 MDV= 122746313 LenX= 122746313 LenY= 122698783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652643 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284933774. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 98 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 6.64D+02 1.11D+01. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.99D+02 2.18D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 9.06D-01 1.83D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 8.67D-04 4.11D-03. 78 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 1.26D-07 6.83D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 1.45D-11 4.03D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 2.85D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 481 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.627 6.951 197.356 9.572 9.020 106.936 512.663 9.127 409.400 31.592 36.905 198.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2229.600S 2018-02-22T16:32:16.000+01:00 -18.80887 -18.77229 -18.75369 -9.99323 -9.98390 -9.97732 -9.97411 -9.96341 -9.93264 -9.93191 -9.93183 -9.93156 -9.93142 -9.92785 -9.92678 -9.92352 -9.92097 -9.91331 -0.98505 -0.95410 -0.94323 -0.81187 -0.79026 -0.76054 -0.71517 -0.70031 -0.69292 -0.68824 -0.65380 -0.62350 -0.58752 -0.57238 -0.56615 -0.54347 -0.51528 -0.49150 -0.47379 -0.45309 -0.43823 -0.43664 -0.42672 -0.42647 -0.41050 -0.40040 -0.39951 -0.39668 -0.39111 -0.38712 -0.36934 -0.36518 -0.35686 -0.35067 -0.34868 -0.33739 -0.32762 -0.32292 -0.30209 -0.29504 -0.28392 -0.27768 -0.26236 -0.25020 -0.23213 -0.22872 -0.21434 -0.21251 -0.20273 -0.10408 -0.06275 -0.05404 -0.05174 -0.04730 -0.00372 0.02967 0.04033 0.04864 0.05349 0.05461 0.07781 0.07930 0.08984 0.09683 0.10237 0.11965 0.13368 0.13853 0.14169 0.14642 0.15305 0.15705 0.15876 0.16427 0.16870 0.17415 0.18198 0.18922 0.19184 0.20576 0.20968 0.21946 0.22809 0.23401 0.24620 0.25047 0.25688 0.26100 0.27882 0.27978 0.28510 0.29107 0.29344 0.30500 0.31149 0.31280 0.31910 0.32758 0.33447 0.34036 0.34481 0.34989 0.36108 0.36523 0.37450 0.37779 0.37951 0.38495 0.38926 0.40011 0.40285 0.41355 0.41523 0.41912 0.42609 0.43256 0.43785 0.44203 0.45166 0.45734 0.46811 0.47433 0.48726 0.50470 0.51772 0.53423 0.54486 0.55944 0.56260 0.58307 0.59998 0.60422 0.61688 0.63558 0.65110 0.65883 0.67561 0.70920 0.72209 0.74743 0.75979 0.76814 0.78625 0.79481 0.84695 0.85166 0.86505 0.87237 0.88825 0.90507 0.92063 0.92453 0.93253 0.95030 0.96266 0.97514 0.99287 1.01055 1.02223 1.03728 1.04371 1.06217 1.07174 1.08572 1.09583 1.10466 1.14678 1.15437 1.18308 1.18923 1.20238 1.22703 1.25691 1.33351 1.35140 1.44733 1.45670 1.65573 1.73515 1.79354 7.47622 22.24271 22.38108 22.49588 22.50040 22.53689 22.53824 22.54922 22.56869 22.58915 22.64561 22.67875 22.68306 22.70608 22.75815 22.77667 41.53514 41.54297 41.57995 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.022038 -0.291193 -0.257586 -0.231144 0.191640 0.206738 0.043114 0.302757 -0.341550 -0.507327 0.360653 -0.393074 -0.342946 -0.359829 -0.190366 -0.183861 -0.218609 -0.519002 -0.536042 0.261016 0.274310 0.246884 0.272430 0.279702 0.253905 0.255051 0.207105 0.229527 0.265893 0.224743 0.249989 0.225031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O C C C C C C C C C C C C C C C 0.022038 -0.291193 -0.257586 -0.231144 0.191640 0.206738 0.043114 0.302757 -0.080534 -0.233017 0.360653 -0.146190 -0.070516 -0.080127 0.063540 0.071190 -0.218609 0.183523 0.163722 0.00000 -8.85824421e-01 -1.51080126e+00 5.81337984e-01 3.11627451e+02 6.95105057e+00 1.97355593e+02 9.57171498e+00 9.01992118e+00 1.06935739e+02 -5.4245 -0.8466 -0.0005 0.0003 0.0007 4.1693 27.6351 38.5381 51.7998 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5056 38.4839 51.7909 73.4354 84.7007 101.4784 121.0922 156.7193 158.6959 163.7178 176.6434 213.5136 224.3383 245.4008 264.0510 292.6307 300.7357 325.7897 342.9452 407.2408 424.0959 460.3402 474.8873 506.8695 529.1635 545.5491 603.9953 621.6828 647.0335 674.5622 698.9043 706.5511 738.2247 773.0473 813.0472 840.2732 846.9981 856.8369 881.2851 909.5121 950.7943 966.0732 975.9646 987.6169 996.8764 1003.0422 1057.7242 1102.1287 1110.2973 1110.7688 1112.8188 1140.8739 1152.8863 1154.7747 1178.7089 1186.9629 1233.0305 1267.3204 1282.2490 1294.0349 1364.8334 1365.3414 1390.2902 1403.8834 1430.3348 1441.0465 1453.3784 1465.1375 1467.9265 1471.8502 1482.4452 1482.7406 1531.6090 1558.7847 1576.6896 1590.3745 1610.5592 2965.9047 2966.3152 3056.7935 3075.4726 3125.9833 3130.8656 3138.8924 3151.7795 3153.9484 3170.9924 3172.4975 3174.1138 3176.2271 6.5435 6.0600 4.1023 6.6717 3.4052 3.2209 4.3654 6.2420 1.4231 3.9725 3.1036 1.5718 3.9332 3.5580 4.5482 4.3703 6.9607 5.2198 5.5013 3.0349 4.8839 4.5586 3.9225 4.9912 5.0296 5.5573 5.5509 7.0748 3.8586 4.2304 6.6566 6.2117 3.7263 2.6120 1.6097 1.3240 3.2196 2.1640 1.6879 6.0184 1.3984 7.3422 1.3337 1.4047 4.4863 3.1794 2.7231 1.9342 1.3701 1.2637 1.5624 1.5310 1.7365 1.5796 1.4532 1.2202 2.6571 2.2624 2.6870 1.2827 5.3390 5.3588 3.9479 2.5645 1.2812 1.3605 1.0820 2.2905 1.0517 1.0822 1.5224 1.5256 9.1936 7.5638 7.6462 6.5776 6.6224 1.0328 1.0334 1.1043 1.0995 1.1034 1.0998 1.0888 1.0885 1.0886 1.0940 1.0961 1.0928 1.0973 0.0029 0.0053 0.0065 0.0212 0.0144 0.0195 0.0377 0.0903 0.0211 0.0627 0.0571 0.0422 0.1166 0.1262 0.1868 0.2205 0.3709 0.3264 0.3812 0.2966 0.5175 0.5692 0.5212 0.7555 0.8298 0.9745 1.1931 1.6110 0.9518 1.1342 1.9158 1.8270 1.1965 0.9197 0.6269 0.5508 1.3609 0.9360 0.7724 2.9333 0.7448 4.0373 0.7485 0.8073 2.6268 1.8847 1.7949 1.3843 0.9952 0.9186 1.1400 1.1741 1.3599 1.2410 1.1896 1.0129 2.3802 2.1409 2.6030 1.2655 5.8597 5.8857 4.4960 2.9779 1.5444 1.6646 1.3466 2.8970 1.3352 1.3812 1.9712 1.9761 12.7067 10.8284 11.1992 9.8020 10.1209 5.3527 5.3576 6.0793 6.1274 6.3528 6.3515 6.3207 6.3708 6.3802 6.4812 6.4998 6.4871 6.5225 0.5587 0.3776 0.0831 1.8291 8.0491 6.5714 1.9142 3.1187 0.2909 6.3880 1.2225 1.4821 0.9719 2.0366 0.4939 6.9800 1.1708 4.3684 18.1052 1.5052 10.9828 12.4184 11.1477 17.6412 2.8869 24.1893 17.5228 2.7141 6.1672 15.8657 4.2808 14.0413 6.0215 40.8789 28.2903 7.7140 14.9278 31.9616 23.5225 137.0867 1.4548 15.3540 0.4637 8.1032 51.8982 65.6904 49.4690 104.0401 7.8249 1.1195 69.4358 24.3448 15.8871 61.8632 33.0137 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