Gaussian 09 GINC-KIMIK2031 CBGUSER 000173319 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 367.9785999999998 0 1 AuxInfo=1/0/N:19,16,8,10,9,11,12,14,13,15,7,5,6,17,18,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31BrBrOCC3C3CC3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s5;s6;s8;s9;s10;s11;s7;s1s12s14;s2s13s15;s16;s7;s7;s8;s9;s10;s11;s3;s12;s13;s14;s15;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22380.inp" -scrdir="/scratch/" chk=000173319.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000173319 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 79 79 16 12 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 78.9183361 78.9183361 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 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 3 3 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 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 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 19 17 18 4 26 5 6 7 8 10 9 11 16 20 21 12 22 13 23 14 24 15 25 17 27 18 28 17 29 18 30 19 31 1.89 1.8899 1.4556 0.9729 1.4916 1.5537 1.5771 1.3947 1.3949 1.3648 1.3649 1.4774 1.0975 1.0986 1.3949 1.0869 1.3949 1.0845 1.3949 1.0842 1.3948 1.0836 1.395 1.087 1.395 1.0869 1.3949 1.0872 1.3949 1.0871 1.2007 1.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 5 6 4 4 8 4 4 9 4 4 4 16 16 20 5 5 12 6 6 13 5 5 14 6 6 15 8 8 17 9 9 18 10 10 17 11 11 18 1 1 12 2 2 13 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 26 5 6 7 6 7 7 8 10 10 9 11 11 16 20 21 20 21 21 12 22 22 13 23 23 14 24 24 15 25 25 17 27 27 18 28 28 17 29 29 18 30 30 12 14 14 13 15 15 108.0063 107.8602 108.7337 103.4954 111.7908 115.74 108.7196 119.9928 120.006 120.0012 117.7388 117.7447 124.5164 114.4477 110.679 109.4266 107.2612 107.3844 107.3562 120.0027 121.1513 118.8449 117.7437 122.8929 119.3632 120.0024 123.0925 116.9051 117.7483 124.4505 117.8012 119.9976 119.0855 120.9168 119.9967 119.0743 120.929 119.9948 119.1221 120.8831 119.9977 119.1124 120.8899 119.9871 120.0116 120.0013 119.9871 120.0157 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 A52 A53 7 16 7 16 16 19 16 19 19 31 19 31 2 2 2 2 -1 -1 -2 -2 180.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9295 180.1406 179.9718 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 26 26 26 3 3 6 6 7 7 3 3 5 5 7 7 3 3 3 5 5 5 6 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 25 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 6 7 8 10 8 10 8 10 9 11 9 11 9 11 16 20 21 16 20 21 16 20 21 12 22 12 22 14 24 14 24 13 23 13 23 15 25 15 25 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 13 46.8448 168.2516 -76.2869 59.4813 -120.4599 -60.0052 120.0537 174.7931 -5.148 -178.9651 1.0875 -59.9948 120.0578 69.004 -110.9434 -62.2349 176.4331 58.3196 179.9995 58.6675 -59.446 53.2366 -68.0954 173.7911 -179.9335 -0.3043 0.0077 179.6368 179.9395 -0.0351 -0.0017 -179.9763 -179.9427 -0.1337 0.0007 179.8097 179.9427 0.0087 -0.0007 -179.9347 -0.0139 179.9057 -179.6515 0.2681 -0.0063 179.9463 -179.8223 0.1303 0.0018 -179.9866 179.978 -0.0105 0.0063 -179.9665 179.9448 -0.028 179.948 0.014 0.0299 -179.9041 179.9456 0.012 -0.0061 -179.9397 -179.9419 -0.008 0.0463 179.9802 -179.9456 -0.012 0.0267 179.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 9316 NPrTT= 46765 LenC2= 8705 LenP2D= 28840. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 5.91D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00288 0.00470 0.00557 0.01624 0.01663 0.02131 0.02146 0.02156 0.02156 0.02156 0.02156 0.02156 0.02158 0.02158 0.02160 0.02168 0.02178 0.02249 0.02339 0.02420 0.02543 0.03096 0.03325 0.05161 0.05766 0.06121 0.06767 0.07616 0.08053 0.08423 0.14133 0.15743 0.15980 0.16000 0.16000 0.16012 0.16014 0.16043 0.16057 0.16164 0.16337 0.17303 0.18097 0.18755 0.19723 0.21924 0.22011 0.22038 0.22889 0.23029 0.23958 0.24425 0.24983 0.25001 0.25328 0.25569 0.28113 0.28296 0.33767 0.33875 0.34309 0.34909 0.35140 0.35157 0.35168 0.35173 0.35366 0.35457 0.35584 0.36037 0.37955 0.38129 0.42231 0.42587 0.42963 0.43496 0.45693 0.46323 0.46463 0.46555 0.46772 0.47910 0.51497 0.52113 0.52882 1.06376 RFO step: Lambda=-7.69262942D-08. 1 2 0.00103852 0.00000081 0.00000068 0.00000012 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 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 D67 D68 D69 D70 D71 D72 3.70963 3.71668 2.79646 1.87339 2.91515 2.90676 2.97050 2.68402 2.67587 2.67583 2.67328 2.77709 2.09226 2.09684 2.66327 2.06858 2.66874 2.07130 2.67428 2.06844 2.67027 2.06428 2.66765 2.06686 2.66382 2.06666 2.65931 2.06683 2.66223 2.06688 2.32797 2.03072 1.89522 1.89788 1.84223 1.90641 1.94674 1.94617 1.92103 2.05206 2.16478 2.06634 2.09960 2.10401 2.07872 1.98959 1.89949 1.89721 1.89832 1.90770 1.86774 2.11749 2.07570 2.09000 2.11076 2.09960 2.07267 2.11334 2.11441 2.05544 2.10622 2.07877 2.09816 2.07542 2.10330 2.10447 2.07350 2.10336 2.10629 2.07835 2.10082 2.10402 2.07822 2.10057 2.10438 2.08354 2.08420 2.11544 2.08083 2.08342 2.11892 3.16791 3.12684 3.17076 3.13763 1.05942 -3.13298 -1.06804 0.80836 -2.33944 -1.21614 1.91924 2.91145 -0.23635 -2.80253 0.38408 -0.74426 2.44235 1.42553 -1.67105 -0.94182 -3.06399 1.19075 -3.03990 1.12112 -0.90733 1.07317 -1.04900 -3.07745 3.13731 -0.00684 0.00157 3.14060 -3.13813 0.00406 -0.00279 3.13940 -3.09437 0.06614 0.00286 -3.11982 3.10198 -0.04884 0.00487 3.13724 0.00000 -3.13983 -3.13901 0.00434 -0.00617 -3.13838 3.11679 -0.01541 0.00242 -3.14016 -3.13975 0.00085 -0.00906 3.13741 -3.14133 0.00515 -3.14151 -0.00041 -0.00168 3.13942 -3.13495 0.00186 -0.00276 3.13404 3.14032 -0.00078 -0.00028 -3.14139 -3.14071 0.00568 -0.00401 -3.14081 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00004 0.00002 -0.00002 -0.00004 -0.00005 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00008 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00004 0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00003 0.00003 -0.00006 -0.00004 -0.00006 0.00003 -0.00002 -0.00006 0.00001 0.00002 -0.00005 0.00001 0.00000 -0.00004 0.00001 -0.00005 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00005 -0.00004 0.00009 -0.00015 -0.00007 0.00022 -0.00005 0.00005 -0.00006 0.00002 -0.00013 0.00009 0.00004 -0.00014 0.00007 0.00012 -0.00007 0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00042 0.00000 0.00008 -0.00238 -0.00244 -0.00253 0.00063 0.00072 0.00059 0.00068 0.00055 0.00065 -0.00075 -0.00072 -0.00079 -0.00076 -0.00060 -0.00057 -0.00052 -0.00038 -0.00052 -0.00051 -0.00037 -0.00051 -0.00053 -0.00039 -0.00053 0.00009 0.00021 0.00001 0.00012 -0.00008 -0.00015 0.00002 -0.00006 -0.00006 -0.00015 -0.00009 -0.00017 0.00006 0.00004 0.00009 0.00007 -0.00001 -0.00004 -0.00012 -0.00015 0.00000 -0.00006 0.00009 0.00003 -0.00003 -0.00007 0.00004 0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00004 0.00000 0.00007 0.00002 0.00015 0.00007 0.00022 0.00014 -0.00002 0.00003 0.00001 0.00006 -0.00015 -0.00007 -0.00012 -0.00004 0.00001 -0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00009 -0.00004 -0.00005 -0.00007 -0.00005 0.00001 0.00001 -0.00003 0.00005 -0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00008 0.00017 0.00025 -0.00001 0.00008 -0.00033 -0.00014 0.00008 -0.00020 0.00012 -0.00004 -0.00008 0.00011 0.00008 0.00000 -0.00010 -0.00007 0.00005 0.00003 -0.00008 0.00002 0.00005 -0.00006 -0.00003 0.00008 -0.00006 -0.00004 0.00010 -0.00007 0.00009 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00005 -0.00003 0.00000 0.00003 0.00010 -0.00017 -0.00003 0.00016 -0.00080 -0.00048 -0.00050 -0.00124 -0.00161 -0.00170 -0.00207 -0.00134 -0.00171 0.00082 0.00093 0.00122 0.00132 0.00075 0.00086 0.00057 0.00060 0.00062 0.00057 0.00060 0.00062 0.00080 0.00083 0.00084 -0.00024 -0.00021 0.00012 0.00015 0.00019 0.00042 -0.00019 0.00005 0.00026 0.00041 0.00014 0.00030 -0.00028 -0.00042 -0.00017 -0.00031 0.00001 -0.00002 -0.00002 -0.00005 0.00002 -0.00003 -0.00014 -0.00019 0.00013 0.00016 -0.00010 -0.00006 0.00003 0.00012 0.00017 0.00026 -0.00011 -0.00007 -0.00008 -0.00004 -0.00017 -0.00016 -0.00012 -0.00011 0.00004 0.00000 0.00000 -0.00003 0.00014 0.00014 0.00005 0.00005 -0.00002 -0.00003 0.00000 -0.00006 0.00000 -0.00008 0.00005 -0.00010 -0.00002 -0.00009 -0.00011 0.00002 0.00003 -0.00008 0.00007 -0.00003 -0.00002 -0.00001 -0.00006 -0.00002 -0.00001 -0.00001 -0.00009 -0.00004 0.00000 -0.00004 0.00002 -0.00003 -0.00006 -0.00004 -0.00008 -0.00005 0.00003 0.00012 0.00034 -0.00015 0.00001 -0.00011 -0.00019 0.00012 -0.00026 0.00013 -0.00017 0.00001 0.00015 -0.00007 0.00007 0.00003 -0.00014 0.00006 0.00006 -0.00008 0.00006 0.00003 -0.00008 -0.00001 0.00010 -0.00008 -0.00006 0.00014 -0.00009 0.00010 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00007 -0.00007 0.00000 -0.00005 0.00005 0.00002 -0.00007 0.00005 -0.00004 0.00001 0.00003 0.00003 0.00025 -0.00003 0.00023 -0.00318 -0.00292 -0.00303 -0.00061 -0.00089 -0.00111 -0.00139 -0.00079 -0.00107 0.00007 0.00021 0.00043 0.00057 0.00016 0.00029 0.00005 0.00022 0.00009 0.00006 0.00023 0.00011 0.00026 0.00043 0.00031 -0.00014 0.00000 0.00012 0.00026 0.00011 0.00027 -0.00017 -0.00001 0.00020 0.00027 0.00006 0.00013 -0.00023 -0.00038 -0.00008 -0.00024 0.00000 -0.00005 -0.00014 -0.00020 0.00002 -0.00009 -0.00005 -0.00016 0.00010 0.00010 -0.00006 -0.00005 0.00002 0.00008 0.00017 0.00023 -0.00006 -0.00008 -0.00001 -0.00002 -0.00001 -0.00009 0.00010 0.00003 0.00002 0.00003 0.00001 0.00003 -0.00001 0.00007 -0.00007 0.00001 3.70961 3.71665 2.79646 1.87333 2.91515 2.90667 2.97055 2.68392 2.67585 2.67574 2.67317 2.77711 2.09228 2.09676 2.66333 2.06855 2.66872 2.07129 2.67422 2.06842 2.67026 2.06427 2.66755 2.06682 2.66382 2.06663 2.65933 2.06680 2.66217 2.06684 2.32789 2.03067 1.89524 1.89801 1.84257 1.90625 1.94676 1.94606 1.92084 2.05218 2.16452 2.06647 2.09943 2.10402 2.07887 1.98952 1.89956 1.89723 1.89818 1.90775 1.86780 2.11740 2.07575 2.09003 2.11067 2.09959 2.07277 2.11326 2.11435 2.05557 2.10613 2.07887 2.09814 2.07540 2.10327 2.10451 2.07348 2.10337 2.10630 2.07834 2.10089 2.10395 2.07822 2.10053 2.10443 2.08356 2.08413 2.11549 2.08079 2.08343 2.11895 3.16794 3.12709 3.17073 3.13786 1.05624 -3.13590 -1.07107 0.80776 -2.34032 -1.21725 1.91786 2.91066 -0.23741 -2.80246 0.38429 -0.74383 2.44291 1.42568 -1.67076 -0.94177 -3.06377 1.19085 -3.03983 1.12135 -0.90722 1.07343 -1.04857 -3.07713 3.13717 -0.00684 0.00169 3.14087 -3.13802 0.00433 -0.00296 3.13939 -3.09417 0.06641 0.00292 -3.11969 3.10175 -0.04922 0.00479 3.13700 0.00000 -3.13988 -3.13916 0.00415 -0.00615 -3.13847 3.11675 -0.01557 0.00251 -3.14006 -3.13981 0.00080 -0.00904 3.13749 -3.14115 0.00538 -3.14158 -0.00048 -0.00170 3.13940 -3.13496 0.00177 -0.00265 3.13407 3.14034 -0.00076 -0.00027 -3.14136 -3.14072 0.00575 -0.00408 -3.14080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000016 0.003411 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.676632e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 19 17 18 4 26 5 6 7 8 10 9 11 16 20 21 12 22 13 23 14 24 15 25 17 27 18 28 17 29 18 30 19 31 1.9631 1.9668 1.4798 0.9914 1.5426 1.5382 1.5719 1.4203 1.416 1.416 1.4146 1.4696 1.1072 1.1096 1.4093 1.0946 1.4122 1.0961 1.4152 1.0946 1.413 1.0924 1.4117 1.0937 1.4096 1.0936 1.4072 1.0937 1.4088 1.0937 1.2319 1.0746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 4 3 3 3 5 5 6 4 4 8 4 4 9 4 4 4 16 16 20 5 5 12 6 6 13 5 5 14 6 6 15 8 8 17 9 9 18 10 10 17 11 11 18 1 1 12 2 2 13 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 26 5 6 7 6 7 7 8 10 10 9 11 11 16 20 21 20 21 21 12 22 22 13 23 23 14 24 24 15 25 25 17 27 27 18 28 28 17 29 29 18 30 30 12 14 14 13 15 15 108.5879 108.7408 105.5521 109.2291 111.5402 111.5074 110.0668 117.5741 124.0325 118.3924 120.2981 120.5507 119.1018 113.9951 108.8326 108.702 108.7656 109.3031 107.0135 121.3232 118.9286 119.7481 120.9374 120.2984 118.7555 121.0854 121.1467 117.7679 120.6775 119.1045 120.2158 118.9126 120.51 120.5774 118.8026 120.5136 120.6816 119.0804 120.3681 120.5515 119.0733 120.3541 120.572 119.3783 119.4159 121.2058 119.2229 119.3714 121.4051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 A51 A52 7 16 7 16 19 16 19 31 19 2 2 2 -1 -1 -2 181.5079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1546 181.6713 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 26 26 26 3 3 6 6 7 7 3 3 5 5 7 7 3 3 3 5 5 5 6 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 25 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 6 7 8 10 8 10 8 10 9 11 9 11 9 11 16 20 21 16 20 21 16 20 21 12 22 12 22 14 24 14 24 13 23 13 23 15 25 15 25 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 60.7005 -179.5066 -61.1945 46.3159 -134.0398 -69.6798 109.9646 166.8138 -13.5418 -160.5729 22.0062 -42.6431 139.9361 81.6767 -95.7441 -53.9621 -175.5537 68.2252 -174.1732 64.2352 -51.9859 61.488 -60.1035 -176.3246 179.7547 -0.3917 0.0897 179.9433 -179.8015 0.2328 -0.1598 179.8744 -177.2943 3.7895 0.1637 -178.7525 177.7303 -2.7982 0.2789 179.7504 0.0003 -179.8987 -179.8521 0.2488 -0.3535 -179.8156 178.579 -0.8831 0.1386 -179.918 -179.8946 0.0489 -0.5191 179.7606 -179.9848 0.2949 -179.9954 -0.0234 -0.0965 179.8755 -179.6192 0.1063 -0.158 179.5675 179.9271 -0.0449 -0.0162 -179.9882 -179.9496 0.3253 -0.2299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.9785999999998 AuxInfo=1/0/N:19,16,8,10,9,11,12,14,13,15,7,5,6,17,18,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31BrBrOCC3C3CC3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s5;s6;s8;s9;s10;s11;s7;s1s12s14;s2s13s15;s16;s7;s7;s8;s9;s10;s11;s3;s12;s13;s14;s15;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.225002 0.000000 6.760103 6.780471 0.000000 6.171321 6.171245 1.455637 0.000000 4.679764 6.866992 2.382310 1.491558 0.000000 6.901527 4.617592 2.446509 1.553654 2.521722 0.000000 7.001964 6.841286 2.382810 1.577149 2.599114 2.544416 0.000000 4.161463 6.889759 2.936540 2.499975 1.394728 3.073445 3.892767 0.000000 6.889877 4.161407 3.707517 2.500071 3.037400 1.364792 3.108157 3.614549 0.000000 4.161606 7.830030 3.467281 2.500330 1.394948 3.596690 2.884356 2.415944 3.761228 0.000000 7.830037 4.161498 2.662142 2.500228 3.546258 1.364886 3.499215 3.761159 2.415914 4.784812 0.000000 2.855433 7.870003 4.232935 3.781872 2.415936 4.371603 5.011736 1.394916 4.671888 2.789743 5.102494 0.000000 7.870079 2.855383 4.806571 3.781948 4.338905 2.362407 4.372868 4.671854 1.394927 5.102561 2.789725 5.660201 0.000000 2.855674 8.705037 4.617085 3.782163 2.416139 4.754091 4.275912 2.789855 4.786260 1.394936 5.897824 2.416098 6.020598 0.000000 8.705039 2.855665 4.055063 3.782018 4.709159 2.362467 4.658940 4.786165 2.789820 5.897793 1.394837 6.020528 2.416118 6.937150 0.000000 8.448012 6.626818 2.903593 2.568792 3.908039 2.970891 1.477381 5.064624 3.605380 4.356349 3.488457 6.303560 4.569241 5.749987 4.477523 0.000000 1.889983 8.722969 4.925969 4.281340 2.789782 5.068351 5.165470 2.416098 5.171786 2.415974 6.029450 1.394987 6.264782 1.394864 6.989611 6.590941 0.000000 8.723058 1.889882 4.944902 4.281364 5.030059 2.727710 5.014512 5.171766 2.416140 6.029534 2.415951 6.264794 1.395038 6.989706 1.394895 4.939997 7.092333 0.000000 9.630651 6.692738 3.728022 3.628071 5.041623 3.736492 2.678047 6.116452 4.350789 5.554846 3.916410 7.405700 5.052061 6.949093 4.683135 1.200668 7.764245 5.198602 0.000000 6.899747 6.803338 3.356954 2.216837 2.872232 2.856608 1.097493 4.219255 2.910505 2.790973 4.024964 5.186173 4.155323 4.108945 4.999636 2.085517 5.141634 5.052766 3.180401 0.000000 6.890557 7.915120 2.597137 2.201543 2.858836 3.496985 1.098573 4.156619 4.128326 2.854408 4.375908 5.134017 5.436255 4.150713 5.626545 2.087910 5.131618 6.071347 3.183822 1.769374 0.000000 4.997508 6.391234 2.826408 2.726689 2.166786 2.943680 4.279292 1.086889 3.686099 3.408538 3.233411 2.142427 4.536982 3.876573 4.177485 5.215028 3.393150 4.745068 6.136098 4.748683 4.654210 0.000000 6.385305 5.001197 4.121271 2.716879 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5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.21254 0.79241 1.01852 1.29037 1.36623 0.22681 0.46734 0.53050 0.01167 0.02090 0.02431 1.21193 0.79147 1.13232 1.17615 1.36872 0.33289 0.37660 0.52705 0.01547 0.01595 0.02823 1.13230 0.85945 0.94102 0.92195 1.15517 1.22972 1.07416 0.35521 0.42828 0.34476 1.17443 0.81364 0.73762 0.59506 0.91739 0.87179 0.73548 0.07052 0.07588 0.02231 1.17430 0.81380 0.75258 0.39401 0.89185 0.86354 0.87611 -0.11281 -0.04340 -0.03926 1.17431 0.81382 0.75472 0.37635 0.86286 0.83988 0.93018 -0.05137 0.03956 -0.18907 1.17424 0.81409 0.72751 0.66990 0.87857 0.88901 0.92754 0.14696 0.17852 0.19405 1.17434 0.81394 0.75403 0.53495 0.91203 0.84604 0.87742 0.12050 0.12532 0.21572 1.17428 0.81397 0.75127 0.51766 0.88463 0.85130 0.92643 0.17465 0.13054 0.16531 1.17432 0.81396 0.75078 0.55074 0.90289 0.86922 0.87237 0.04892 0.22676 0.20727 1.17431 0.81397 0.75270 0.54620 0.86263 0.84713 0.94411 0.07065 0.14525 0.24670 1.17435 0.81403 0.75492 0.51433 0.89705 0.87210 0.86434 -0.04246 0.19577 0.11977 1.17435 0.81402 0.75439 0.51528 0.86203 0.85318 0.91846 0.01323 0.14156 0.13653 1.17435 0.81400 0.75295 0.52111 0.91646 0.84686 0.87153 0.08441 0.04988 0.15471 1.17436 0.81401 0.75441 0.51299 0.88596 0.83951 0.90594 0.14504 0.06863 0.06077 1.17452 0.81377 0.75715 0.23470 0.92383 0.82914 0.80281 -0.05742 0.11754 0.12283 1.17444 0.81398 0.74641 0.67494 0.80211 0.86753 0.90271 -0.01730 0.14453 0.15945 1.17443 0.81399 0.74578 0.67044 0.81905 0.81642 0.93991 0.06550 0.11801 0.10892 1.17448 0.81399 0.73632 0.56171 0.95463 0.83011 0.80285 0.17830 0.22458 0.24892 0.51287 0.26289 0.51185 0.25428 0.51566 0.20937 0.51977 0.22651 0.52230 0.21650 0.51310 0.18243 0.49487 0.15569 0.51601 0.23019 0.51715 0.23433 0.51671 0.23162 0.51743 0.23228 0.50446 0.21854 1.8164 1.8080 -0.3370 2.5849 -137.8398 -130.2346 -122.1417 0.9483 -2.4603 -2.7762 -7.7677 -0.1626 7.9304 0.9483 -2.4603 -2.7762 -60.0958 141.1796 19.6268 2.2638 80.6768 17.0540 -5.9136 34.6980 11.7995 -8.9971 -8027.6313 -2700.2467 -650.8642 -263.3714 -96.1825 -186.2790 -19.5066 -7.4974 -36.5914 -1684.0746 -1389.7044 -546.0771 -43.4135 25.0368 -11.7344 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 0 367.9785999999998 AuxInfo=1/0/N:19,16,8,10,9,11,12,14,13,15,7,5,6,17,18,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31BrBrOCC3C3CC3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s5;s6;s8;s9;s10;s11;s7;s1s12s14;s2s13s15;s16;s7;s7;s8;s9;s10;s11;s3;s12;s13;s14;s15;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.462645 0.000000 6.915977 6.885829 0.000000 6.334053 6.323604 1.479823 0.000000 4.793356 7.058799 2.456921 1.542629 0.000000 7.022305 4.786209 2.403434 1.538189 2.547182 0.000000 7.119009 6.982548 2.488580 1.571919 2.574620 2.548765 0.000000 4.243617 7.230542 2.875802 2.534848 1.420322 3.166294 3.875252 0.000000 6.814836 4.246160 3.719341 2.562948 2.986499 1.415988 3.308603 3.575933 0.000000 4.247596 7.904087 3.677837 2.613393 1.416010 3.602763 2.941987 2.436201 3.670274 0.000000 8.208232 4.249762 2.709218 2.565019 3.767181 1.414637 3.441687 4.132723 2.440225 4.946492 0.000000 2.926647 8.190283 4.224437 3.851205 2.466738 4.462597 5.030975 1.409340 4.596572 2.826621 5.476658 0.000000 7.838230 2.926149 4.841778 3.867807 4.357199 2.460800 4.548187 4.749067 1.412236 5.032277 2.830158 5.686355 0.000000 2.923610 8.799052 4.813465 3.906684 2.465172 4.788131 4.350444 2.822310 4.674156 1.415169 6.122734 2.455938 5.930187 0.000000 9.079698 2.927608 4.108934 3.867854 4.926376 2.457162 4.648570 5.179159 2.824357 6.031870 1.413046 6.418308 2.457922 7.133551 0.000000 8.558168 6.891142 2.933718 2.551347 3.895758 3.051818 1.469572 5.056899 3.971766 4.409527 3.379687 6.323319 4.931606 5.818307 4.468906 0.000000 1.963052 8.915488 5.015749 4.371275 2.830304 5.120392 5.204240 2.429561 5.051670 2.432883 6.327557 1.411658 6.204536 1.407245 7.284292 6.626229 0.000000 8.901232 1.966781 4.976178 4.356896 5.145768 2.819434 5.082711 5.421101 2.428932 6.049284 2.432294 6.494394 1.409632 7.035168 1.408792 5.122306 7.216060 0.000000 9.777781 7.085114 3.763663 3.654780 5.078962 3.900895 2.700962 6.163396 4.831739 5.641427 3.833670 7.473452 5.564072 7.049903 4.721909 1.231907 7.839651 5.500457 0.000000 7.048558 6.803042 3.436631 2.195536 2.841636 2.777342 1.107175 4.224397 3.042755 2.824738 3.855044 5.237964 4.228934 4.185550 4.853080 2.105309 5.204569 4.987357 3.224091 0.000000 6.877001 8.069309 2.792857 2.195605 2.742793 3.500327 1.109600 4.026059 4.258051 2.821368 4.398946 5.025157 5.567471 4.117983 5.678527 2.113981 5.044838 6.151029 3.232797 1.782125 0.000000 5.098078 6.841910 2.598845 2.695178 2.172483 3.048293 4.213669 1.094645 3.681178 3.425983 3.664731 2.171508 4.684336 3.916947 4.664807 5.157786 3.423765 5.086056 6.138131 4.714671 4.491064 0.000000 6.054877 5.090314 4.126845 2.772387 2.700724 2.184592 3.355703 3.406994 1.096083 2.988626 3.438314 4.191260 2.164519 3.858668 3.920199 4.317844 4.367962 3.417581 5.318870 2.856091 4.139163 3.823088 0.000000 5.078158 8.085488 4.049854 2.865946 2.192376 3.850406 2.584938 3.441249 3.870618 1.094572 5.192312 3.920755 5.208608 2.155023 6.260843 4.007673 3.411773 6.249250 5.212621 2.208376 2.387585 4.347767 3.160000 0.000000 8.590738 5.105523 2.316068 2.753388 4.068491 2.167432 3.559233 4.378753 3.427070 5.322535 1.092371 5.768420 3.922497 6.523251 2.177981 3.271314 6.693183 3.426397 3.563206 4.234299 4.367169 3.790281 4.338221 5.575752 0.000000 6.760940 7.864683 0.991357 2.026802 2.631397 3.277186 2.663512 3.071430 4.509875 3.637551 3.687947 4.258119 5.722296 4.688159 5.093254 3.194099 4.926386 5.941985 4.036703 3.680940 2.552446 2.971107 4.751085 3.981667 3.230478 0.000000 3.030254 8.551673 4.879991 4.713722 3.457282 5.184947 6.003994 2.178909 5.326370 3.920355 6.034824 1.093736 6.270642 3.446282 6.880284 7.226839 2.181716 6.972289 8.333445 6.265220 6.019933 2.507782 5.018486 5.014447 6.283354 4.932381 0.000000 7.963665 3.028948 5.827466 4.743165 5.013158 3.452100 5.330672 5.380553 2.181473 5.473236 3.923782 6.124965 1.093632 6.210220 3.448445 5.798620 6.494937 2.180909 6.447220 4.834197 6.309817 5.432128 2.494929 5.613090 5.016118 6.666254 6.686430 0.000000 3.026432 9.563249 5.764580 4.793117 3.454776 5.675672 4.972986 3.916030 5.444827 2.182640 7.048771 3.446780 6.659041 1.093720 8.031302 6.430643 2.177449 7.846869 7.650743 4.656386 4.640801 5.010667 4.521909 2.478179 7.476744 5.579185 4.349595 6.825012 0.000000 10.033224 3.029817 4.729166 4.744198 5.874339 3.448246 5.481059 6.045589 3.918102 7.039327 2.180599 7.297405 3.447946 8.150214 1.093748 5.089557 8.247101 2.179085 5.118675 5.778325 6.482261 5.406317 5.013909 7.271535 2.515512 5.693462 7.678998 4.350792 9.071579 0.000000 10.843013 7.404317 4.632030 4.666127 6.124240 4.771107 3.775517 7.158132 5.685941 6.715891 4.463892 8.492287 6.252150 8.124417 5.163051 2.306450 8.900902 6.006293 1.074610 4.251287 4.263880 7.052325 6.253257 6.273768 4.101490 4.907144 9.320459 7.128975 8.719164 5.364121 0.000000 0.3425914 0.0895665 0.0751161 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= 213 213 213 213 214 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9316 NPrTT= 46765 LenC2= 8678 LenP2D= 28581. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 6.84D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -717.540218277567 -717.623376478047 -0.083158200481 -717.826856518507 -0.203480040459 -717.834318557551 -0.007462039044 -717.843146004656 -0.008827447105 -717.843979991510 -0.000833986855 -717.844068238302 -0.000088246792 -717.844077168349 -0.000008930047 -717.844080648310 -0.000003479961 -717.844080696172 -0.000000047861 -717.844080733318 -0.000000037147 -717.844080736043 -0.000000002724 -717.844080736176 -0.000000000133 -717.844080736211 -0.000000000035 -717.844080736 14 6.975933076306e+02 -4.173966364062e+03 1.501083278161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904986. IVT= 161172 IEndB= 161172 NGot= 983040000 MDV= 708244063 LenX= 708244063 LenY= 708196966 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.14614947e-01 7.11323534e-01 -1.32572947e-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 35 35 8 6 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 0.023702867 -0.011221924 -0.002623620 -0.020206192 -0.018333711 -0.003409005 -0.017119929 -0.010261052 0.019660167 -0.028364688 0.015884544 -0.005060060 -0.005906098 0.010076926 -0.014616704 0.055513775 0.051539134 0.018217737 -0.005609979 -0.001797447 -0.006017834 0.001277175 -0.006831198 0.007601370 -0.009374902 -0.018099991 -0.022263254 0.008527016 -0.000102095 -0.005390993 -0.026422611 -0.011912728 0.020482860 -0.000048416 -0.009249089 0.010669842 -0.000357742 -0.008454833 -0.017927836 0.009834916 0.003781931 -0.009561862 -0.012287169 -0.004648127 0.011572675 0.060559902 -0.032351783 -0.003325155 -0.008626698 0.005760007 -0.000949635 0.008675658 0.008112234 0.002225630 -0.051594820 0.024662893 0.005620819 0.001618981 -0.002090596 -0.006514599 0.006915887 0.002320751 0.000785687 -0.005049625 -0.000273103 0.002432165 0.005647253 0.001421714 -0.003566662 -0.004413716 0.004518901 -0.002278815 0.006399105 0.006492767 0.001180570 0.012405991 0.008386480 0.004426232 0.002898209 -0.004003494 0.002310053 -0.002414511 -0.003911278 -0.003874012 0.004653202 0.000208871 -0.003036446 -0.004681063 -0.002356860 0.002640502 -0.006151778 0.002732158 0.000590183 0.060559902 0.015485800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -717.866583031763 -717.866624986308 -0.000041954546 -717.866624690236 0.000000296072 -717.866625206468 -0.000000516231 -717.866625273978 -0.000000067510 -717.866625298886 -0.000000024908 -717.866625299543 -0.000000000657 -717.866625299560 -0.000000000016 -717.866625299592 -0.000000000033 -717.866625300 9 6.964284397813e+02 -4.130512623196e+03 1.479992819637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904986. IVT= 161172 IEndB= 161172 NGot= 983040000 MDV= 708244063 LenX= 708244063 LenY= 708196966 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779959 -9.997259 -9.976487 -9.964457 -9.944192 -9.939548 -9.935599 -9.934854 -9.933674 -9.928556 -9.928370 -9.923329 -9.921256 -9.921132 -9.920914 -9.914614 -9.907323 -0.952905 -0.815679 -0.803067 -0.770430 -0.753626 -0.736638 -0.704492 -0.700208 -0.690412 -0.676672 -0.653184 -0.603653 -0.575299 -0.568327 -0.552483 -0.529496 -0.500973 -0.478881 -0.470620 -0.455459 -0.437573 -0.426797 -0.424736 -0.415564 -0.413870 -0.410305 -0.400492 -0.390396 -0.384730 -0.376097 -0.356869 -0.345496 -0.340530 -0.331855 -0.325766 -0.318213 -0.297618 -0.289901 -0.275302 -0.263377 -0.255395 -0.253707 -0.251368 -0.244655 -0.242503 -0.235413 -0.227105 -0.217529 -0.067985 -0.065392 -0.055644 -0.053239 -0.047909 -0.045865 -0.003443 0.006427 0.031527 0.038003 0.043757 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2.818349 3.390462 2.775709 3.054006 2.935540 2.939935 3.041579 5.085064 3.361546 3.368554 57.401001 57.403523 57.376138 57.400648 57.398007 57.408209 57.407709 57.402624 57.385085 57.399257 57.397246 57.394114 57.397483 57.401001 57.415838 57.387098 105.845884 6.964284397813D+02 PT4367.300S 2017-09-18T11:28:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br O C 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 0.038411 0.023226 -0.442029 -0.014125 0.429283 0.448762 -0.600374 -0.374292 -0.390049 -0.417228 -0.403643 -0.164199 -0.183022 -0.186258 -0.161609 0.281131 -0.268798 -0.272456 -0.525892 0.224240 0.233876 0.274966 0.253719 0.261192 0.304471 0.349436 0.253797 0.248514 0.251668 0.250290 0.276993 0.00000 -9.93955 -9.93560 -9.93485 -9.93367 -9.92856 -9.92837 -9.92333 -9.92126 -9.92113 -9.92091 -9.91461 -9.90732 -0.95290 -0.81568 -0.80307 -0.77043 -0.75363 -0.73664 -0.70449 -0.70021 -0.69041 -0.67667 -0.65318 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77996 -9.99726 -9.97649 -9.96446 -9.94419 -9.93955 -9.93560 -9.93485 -9.93367 -9.92856 -9.92837 -9.92333 -9.92126 -9.92113 -9.92091 -9.91461 -9.90732 -0.95290 -0.81568 -0.80307 -0.77043 -0.75363 -0.73664 -0.70449 -0.70021 -0.69041 -0.67667 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0.02625 -0.09872 0.35835 0.25001 -0.03476 -0.09429 -0.11740 0.42326 -0.33794 0.81683 -3.11707 -0.00384 -1.05535 0.67249 0.69533 0.50533 0.03247 -0.01186 -0.00540 -0.04926 0.00832 -0.12063 -0.03187 -0.02663 -0.00293 0.01167 0.04414 0.10439 -0.05662 -0.00918 -0.01551 -0.01459 -0.07939 -0.12822 -0.03129 0.00182 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.21442 0.78390 1.00928 1.28594 1.36330 0.24377 0.48317 0.53938 0.01175 0.02094 0.02583 1.21393 0.78285 1.13073 1.17334 1.35576 0.34905 0.39156 0.53889 0.01680 0.01722 0.02676 1.13236 0.85940 0.94492 0.93088 1.21041 1.19458 1.02971 0.41421 0.39924 0.33128 1.17448 0.81368 0.73460 0.61673 0.90098 0.87747 0.72378 0.07219 0.07352 0.00905 1.17439 0.81384 0.74850 0.44879 0.86997 0.83729 0.87991 -0.08583 0.00744 -0.07181 1.17438 0.81390 0.75188 0.42337 0.87009 0.84078 0.87975 -0.07430 -0.01107 -0.07273 1.17424 0.81412 0.72564 0.67824 0.88700 0.88358 0.92402 0.13774 0.16072 0.20150 1.17439 0.81398 0.75413 0.55516 0.89751 0.81830 0.89403 0.09601 0.12752 0.21218 1.17437 0.81398 0.75178 0.55283 0.89893 0.84296 0.87526 0.16882 0.11967 0.18587 1.17437 0.81400 0.74930 0.57343 0.88888 0.84541 0.88490 0.06221 0.22636 0.19043 1.17439 0.81399 0.75532 0.56078 0.86364 0.85359 0.89307 0.05021 0.16702 0.23225 1.17439 0.81406 0.75471 0.53528 0.88851 0.85101 0.87600 -0.00867 0.19872 0.10103 1.17438 0.81407 0.75453 0.52579 0.86715 0.86466 0.88496 -0.02479 0.16418 0.15898 1.17438 0.81405 0.75306 0.53700 0.89952 0.82800 0.88919 0.07034 0.08418 0.14497 1.17439 0.81406 0.75421 0.52865 0.90657 0.83973 0.86956 0.15710 0.04695 0.08604 1.17454 0.81385 0.75797 0.26693 0.90327 0.83167 0.79930 -0.05337 0.10945 0.12969 1.17455 0.81399 0.74918 0.67722 0.77025 0.84175 0.90772 0.02909 0.15612 0.10744 1.17455 0.81399 0.74937 0.67522 0.81125 0.80422 0.90337 0.06182 0.11840 0.11210 1.17452 0.81405 0.73947 0.57645 0.92604 0.83305 0.79629 0.18441 0.22363 0.25261 0.50686 0.25336 0.50674 0.25351 0.51080 0.21098 0.51500 0.23427 0.51772 0.23397 0.50968 0.20236 0.48635 0.16665 0.51186 0.23427 0.51251 0.23793 0.51230 0.23544 0.51253 0.23779 0.49902 0.22323 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 Br Br O C 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 0.018316 0.003095 -0.446978 0.003523 0.377526 0.403965 -0.586811 -0.343202 -0.384471 -0.409291 -0.364254 -0.185042 -0.183912 -0.194681 -0.177252 0.266719 -0.227301 -0.224283 -0.520525 0.239775 0.239749 0.278222 0.250726 0.248311 0.287953 0.347000 0.253867 0.249563 0.252262 0.249682 0.277749 0.00000 5.82229177e-01 1.03374775e+00 -1.03553550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4799 2.6275 -0.2632 3.0271 -140.6137 -129.5980 -123.4840 -1.8428 -3.5031 -0.9237 -9.3818 1.6339 7.7479 -1.8428 -3.5031 -0.9237 -74.2351 153.8319 30.9499 -4.1968 88.1926 31.6622 1.2161 40.7020 18.1455 -12.2160 -8449.5227 -2830.7169 -689.9410 -314.2175 -87.5540 -249.5984 -95.3340 30.6436 -137.1001 -1779.0396 -1449.5048 -565.7841 -71.4464 30.3841 -31.6456 0 -717.8666253 6.241E-9 2.546E-5 -6.975149,1.2147804,5.7603687,-1.3700538,-2.6044862,-0.6867487 C01 [X(C16H12Br2O1)] 0.5822292 1.0337477 -0.1035535 @ 0.000003419 0.000017678 -0.000012689 0.000012858 -0.000007668 0.000004103 0.000018914 0.000066870 -0.000001353 -0.000030402 -0.000085827 0.000037066 0.000077226 0.000000592 -0.000016071 -0.000046595 -0.000048216 -0.000033842 0.000010071 0.000029520 -0.000003079 -0.000037019 0.000022797 0.000009242 0.000025936 0.000029587 0.000010167 -0.000040087 0.000012479 -0.000009689 0.000031109 0.000037922 -0.000012596 0.000045070 -0.000007631 -0.000024172 -0.000004295 -0.000013965 0.000003322 0.000003970 0.000012638 -0.000009159 -0.000001715 -0.000026890 -0.000009420 -0.000078272 0.000034535 0.000008617 -0.000035090 0.000015234 0.000016240 0.000016189 0.000017876 0.000018363 0.000048160 -0.000040874 0.000009599 -0.000013640 -0.000004842 -0.000006456 -0.000026006 -0.000012488 0.000002380 0.000008929 0.000003157 -0.000013116 0.000009482 0.000002981 0.000015814 -0.000012418 0.000001539 0.000004653 0.000005443 -0.000027039 0.000014931 -0.000011345 -0.000040549 0.000001267 0.000002991 0.000018113 -0.000015937 0.000000824 0.000006629 0.000010858 -0.000006208 0.000004354 0.000005967 0.000018194 -0.000004024 -0.000001925 0.000004307 -0.000014486 -0.000003084 367.9785999999998 AuxInfo=1/0/N:19,16,8,10,9,11,12,14,13,15,7,5,6,17,18,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31BrBrOCC3C3CC3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s5;s6;s8;s9;s10;s11;s7;s1s12s14;s2s13s15;s16;s7;s7;s8;s9;s10;s11;s3;s12;s13;s14;s15;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000173319 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H12Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.9785999999998 0 1 AuxInfo=1/0/N:19,16,8,10,9,11,12,14,13,15,7,5,6,17,18,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31BrBrOCC3C3CC3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s5;s6;s8;s9;s10;s11;s7;s1s12s14;s2s13s15;s16;s7;s7;s8;s9;s10;s11;s3;s12;s13;s14;s15;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7342.inp" -scrdir="/scratch/" chk=000173319-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000173319 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 79 79 16 12 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 78.9183361 78.9183361 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 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 3 3 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 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| 0.000291 0.000077 0.039732 0.014631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.235100e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.2247814618 216 494 216 65 65 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 31 31 31 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 0 367.9785999999998 AuxInfo=1/0/N:19,16,8,10,9,11,12,14,13,15,7,5,6,17,18,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31BrBrOCC3C3CC3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s5;s6;s8;s9;s10;s11;s7;s1s12s14;s2s13s15;s16;s7;s7;s8;s9;s10;s11;s3;s12;s13;s14;s15;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.462645 0.000000 6.915976 6.885828 0.000000 6.334052 6.323604 1.479822 0.000000 4.793356 7.058798 2.456920 1.542629 0.000000 7.022304 4.786209 2.403433 1.538189 2.547182 0.000000 7.119009 6.982548 2.488580 1.571920 2.574620 2.548765 0.000000 4.243617 7.230542 2.875802 2.534848 1.420322 3.166294 3.875253 0.000000 6.814836 4.246159 3.719341 2.562949 2.986500 1.415989 3.308603 3.575933 0.000000 4.247596 7.904086 3.677837 2.613393 1.416010 3.602763 2.941988 2.436201 3.670274 0.000000 8.208232 4.249762 2.709217 2.565019 3.767180 1.414637 3.441687 4.132723 2.440225 4.946491 0.000000 2.926647 8.190282 4.224437 3.851204 2.466738 4.462597 5.030975 1.409340 4.596572 2.826621 5.476657 0.000000 7.838230 2.926148 4.841777 3.867808 4.357199 2.460801 4.548188 4.749067 1.412236 5.032277 2.830158 5.686355 0.000000 2.923609 8.799052 4.813465 3.906684 2.465172 4.788131 4.350445 2.822311 4.674156 1.415169 6.122734 2.455938 5.930187 0.000000 9.079698 2.927608 4.108934 3.867854 4.926375 2.457162 4.648570 5.179159 2.824357 6.031870 1.413046 6.418309 2.457923 7.133552 0.000000 8.558168 6.891141 2.933717 2.551347 3.895758 3.051818 1.469572 5.056900 3.971765 4.409527 3.379686 6.323319 4.931606 5.818308 4.468905 0.000000 1.963052 8.915487 5.015749 4.371274 2.830304 5.120392 5.204241 2.429561 5.051670 2.432882 6.327557 1.411658 6.204536 1.407245 7.284292 6.626229 0.000000 8.901231 1.966781 4.976178 4.356896 5.145767 2.819434 5.082711 5.421100 2.428932 6.049283 2.432295 6.494393 1.409631 7.035167 1.408792 5.122306 7.216060 0.000000 9.777780 7.085114 3.763662 3.654780 5.078962 3.900894 2.700962 6.163396 4.831739 5.641427 3.833669 7.473452 5.564072 7.049903 4.721908 1.231907 7.839651 5.500457 0.000000 7.048558 6.803041 3.436630 2.195536 2.841636 2.777341 1.107175 4.224397 3.042755 2.824739 3.855043 5.237964 4.228934 4.185550 4.853079 2.105309 5.204569 4.987357 3.224091 0.000000 6.877000 8.069308 2.792857 2.195605 2.742792 3.500326 1.109599 4.026060 4.258050 2.821368 4.398946 5.025157 5.567471 4.117983 5.678527 2.113982 5.044838 6.151029 3.232797 1.782125 0.000000 5.098078 6.841910 2.598845 2.695177 2.172483 3.048293 4.213669 1.094644 3.681179 3.425983 3.664731 2.171508 4.684337 3.916947 4.664808 5.157785 3.423765 5.086056 6.138130 4.714671 4.491064 0.000000 6.054876 5.090313 4.126845 2.772387 2.700724 2.184592 3.355703 3.406994 1.096083 2.988625 3.438314 4.191260 2.164519 3.858668 3.920199 4.317843 4.367962 3.417581 5.318869 2.856090 4.139163 3.823088 0.000000 5.078158 8.085488 4.049855 2.865947 2.192377 3.850407 2.584939 3.441250 3.870619 1.094573 5.192312 3.920756 5.208609 2.155024 6.260844 4.007674 3.411773 6.249251 5.212621 2.208377 2.387585 4.347767 3.160000 0.000000 8.590737 5.105523 2.316068 2.753388 4.068491 2.167432 3.559233 4.378752 3.427070 5.322534 1.092371 5.768419 3.922497 6.523251 2.177982 3.271313 6.693182 3.426397 3.563206 4.234299 4.367169 3.790281 4.338221 5.575753 0.000000 6.760939 7.864683 0.991358 2.026802 2.631397 3.277186 2.663512 3.071430 4.509875 3.637550 3.687947 4.258119 5.722297 4.688159 5.093254 3.194099 4.926386 5.941985 4.036703 3.680940 2.552446 2.971106 4.751085 3.981668 3.230478 0.000000 3.030254 8.551673 4.879991 4.713721 3.457282 5.184947 6.003993 2.178908 5.326371 3.920354 6.034824 1.093735 6.270642 3.446281 6.880284 7.226838 2.181716 6.972288 8.333444 6.265219 6.019933 2.507782 5.018486 5.014447 6.283353 4.932380 0.000000 7.963665 3.028948 5.827465 4.743165 5.013158 3.452101 5.330672 5.380553 2.181473 5.473235 3.923783 6.124964 1.093632 6.210220 3.448446 5.798620 6.494937 2.180909 6.447220 4.834197 6.309817 5.432128 2.494929 5.613091 5.016119 6.666254 6.686429 0.000000 3.026431 9.563249 5.764580 4.793117 3.454777 5.675673 4.972987 3.916031 5.444828 2.182640 7.048771 3.446780 6.659041 1.093720 8.031302 6.430643 2.177449 7.846869 7.650743 4.656386 4.640801 5.010667 4.521909 2.478179 7.476744 5.579185 4.349595 6.825013 0.000000 10.033223 3.029817 4.729166 4.744197 5.874338 3.448246 5.481059 6.045588 3.918102 7.039326 2.180599 7.297404 3.447946 8.150214 1.093747 5.089556 8.247100 2.179085 5.118674 5.778324 6.482261 5.406316 5.013909 7.271535 2.515512 5.693461 7.678997 4.350792 9.071579 0.000000 10.843013 7.404316 4.632029 4.666127 6.124239 4.771107 3.775517 7.158132 5.685941 6.715891 4.463891 8.492287 6.252150 8.124418 5.163051 2.306450 8.900902 6.006294 1.074610 4.251287 4.263880 7.052324 6.253257 6.273768 4.101490 4.907144 9.320459 7.128975 8.719164 5.364120 0.000000 C16H12Br2O 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 0 367.9785999999998 AuxInfo=1/0/N:19,16,8,10,9,11,12,14,13,15,7,5,6,17,18,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31BrBrOCC3C3CC3C3C3C3C3C3C3C3C2C3C3C2HHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s5;s6;s8;s9;s10;s11;s7;s1s12s14;s2s13s15;s16;s7;s7;s8;s9;s10;s11;s3;s12;s13;s14;s15;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3425914 0.0895665 0.0751161 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= 9316 NPrTT= 46765 LenC2= 8678 LenP2D= 28581. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 6.84D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -717.596230512389 -717.663039696112 -0.066809183723 -717.848014154669 -0.184974458556 -717.854460292112 -0.006446137444 -717.864219077336 -0.009758785224 -717.866336345574 -0.002117268238 -717.866539066681 -0.000202721107 -717.866553369349 -0.000014302668 -717.866556807088 -0.000003437739 -717.866556870544 -0.000000063456 -717.866556918917 -0.000000048373 -717.866556922444 -0.000000003527 -717.866556922604 -0.000000000159 -717.866556922672 -0.000000000068 -717.866556922658 0.000000000013 -717.866556923 15 6.964287979763e+02 -4.130513217791e+03 1.479993081430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905338. IVT= 161524 IEndB= 161524 NGot= 939524096 MDV= 664727807 LenX= 664727807 LenY= 664680710 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523566 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753294. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 4.72D+02 7.97D+00. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.25D+02 2.56D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 1.16D+00 1.36D-01. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 1.09D-03 5.12D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 2.28D-07 5.81D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 2.75D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 3.29D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.84D-15 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.403 -18.061 188.708 -17.413 4.161 139.205 466.186 -44.268 324.019 -58.597 20.428 287.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2672.100S 2017-09-23T21:09:40.000+02:00 -18.77996 -9.99725 -9.97649 -9.96445 -9.94418 -9.93954 -9.93560 -9.93486 -9.93367 -9.92855 -9.92837 -9.92331 -9.92124 -9.92112 -9.92093 -9.91461 -9.90734 -0.95290 -0.81567 -0.80305 -0.77043 -0.75362 -0.73663 -0.70449 -0.70021 -0.69041 -0.67667 -0.65319 -0.60365 -0.57530 -0.56833 -0.55248 -0.52949 -0.50096 -0.47888 -0.47060 -0.45546 -0.43757 -0.42680 -0.42473 -0.41556 -0.41387 -0.41030 -0.40050 -0.39040 -0.38473 -0.37610 -0.35687 -0.34549 -0.34053 -0.33186 -0.32576 -0.31821 -0.29762 -0.28990 -0.27530 -0.26338 -0.25540 -0.25370 -0.25137 -0.24466 -0.24251 -0.23541 -0.22711 -0.21753 -0.06799 -0.06539 -0.05564 -0.05324 -0.04791 -0.04586 -0.00345 0.00642 0.03152 0.03799 0.04376 0.04655 0.05123 0.05368 0.05829 0.06742 0.07451 0.08244 0.09101 0.09662 0.10185 0.10796 0.13235 0.13939 0.14215 0.15113 0.15332 0.15873 0.15925 0.16932 0.17530 0.18605 0.18937 0.19317 0.19727 0.21521 0.23022 0.24086 0.24616 0.25179 0.26205 0.27003 0.27612 0.28241 0.28523 0.29561 0.30296 0.31328 0.32146 0.32480 0.33242 0.33662 0.34343 0.34663 0.34894 0.35266 0.36072 0.36540 0.37618 0.38370 0.38516 0.39325 0.39380 0.40000 0.40953 0.41217 0.41548 0.41772 0.42015 0.42366 0.43263 0.44492 0.44927 0.45068 0.45656 0.46199 0.46563 0.47418 0.49140 0.50981 0.51833 0.53150 0.53910 0.55012 0.57123 0.58782 0.59218 0.60102 0.60425 0.61298 0.62513 0.64868 0.65696 0.67986 0.71558 0.72355 0.73856 0.75661 0.76625 0.78574 0.79890 0.83972 0.85178 0.88385 0.89964 0.91173 0.92650 0.93347 0.94903 0.95194 0.96250 0.98512 0.98570 1.00754 1.02167 1.03692 1.05744 1.09269 1.11695 1.14596 1.15726 1.19262 1.22932 1.27591 1.28262 1.32029 1.33081 1.40736 1.42757 1.45918 1.49435 1.75099 7.45467 7.51620 22.26068 22.35354 22.43203 22.51786 22.54234 22.54933 22.56382 22.62010 22.63115 22.65857 22.68056 22.69960 22.70045 22.75599 22.76656 22.77689 41.53761 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 Br Br O C 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 0.018335 0.003085 -0.446915 0.003269 0.377484 0.404069 -0.586515 -0.343106 -0.384286 -0.409316 -0.364455 -0.184964 -0.184064 -0.194735 -0.177253 0.266555 -0.227361 -0.224232 -0.520414 0.239695 0.239692 0.278233 0.250692 0.248312 0.288122 0.346993 0.253849 0.249594 0.252253 0.249663 0.277718 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 Br O C C C C C C C C C C C C C C C C 0.018335 0.003085 -0.099921 0.003269 0.377484 0.404069 -0.107127 -0.064873 -0.133594 -0.161003 -0.076333 0.068885 0.065531 0.057518 0.072410 0.266555 -0.227361 -0.224232 -0.242695 0.00000 6.80060054e-01 9.43007047e-01 -2.58544431e-01 2.87403236e+02 -1.80609460e+01 1.88708037e+02 -1.74126796e+01 4.16092079e+00 1.39204987e+02 -7.3656 -3.0288 -0.0006 -0.0003 0.0002 2.9511 22.5675 26.0002 41.7111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5568 25.9788 41.7072 44.6387 85.1948 89.4311 111.8677 144.3239 162.2775 196.7730 201.3716 237.4189 250.7533 287.8561 306.3406 326.9484 338.6580 350.2506 380.6937 392.2869 400.2951 405.1245 406.5171 464.0915 512.8340 543.0550 609.9166 623.0856 624.5350 638.3190 651.3032 673.6029 716.1606 723.1963 733.6091 820.4650 829.6276 836.3860 839.9833 850.2774 905.1075 951.4750 960.1122 969.5978 978.6989 982.0149 991.5184 996.9974 1008.4397 1039.0918 1061.1473 1063.7875 1113.0137 1121.5668 1150.5029 1187.3956 1188.7193 1193.8439 1200.9980 1291.2492 1295.5183 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