Gaussian 09 GINC-KIMIK2065 CBGUSER 000262300 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 395.98869999999977 0 1 AuxInfo=1/0/N:19,16,17,20,13,14,18,21,8,9,7,5,10,11,15,6,12,1,2,4,3/E:(2,3)(5,6)(9,10)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:31BrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s6s8;s2s6s9;s4s6;s7;s7;s3s12;s13;s14;s15;s16s17;s18;s3s20;s8;s9;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14435.inp" -scrdir="/scratch/" chk=000262300.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 000262300 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 16 12 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 78.9183361 78.9183361 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 12.0000000 12.0000000 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 0 0 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 R33 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 10 11 15 21 12 7 8 9 10 11 12 13 14 10 22 11 23 15 16 24 17 25 18 19 26 19 27 20 28 29 21 30 31 1.9063 1.9063 1.4078 1.3869 1.2044 1.4816 1.4041 1.4041 1.3988 1.3988 1.5121 1.4024 1.4024 1.3947 1.0929 1.3947 1.0929 1.4724 1.3976 1.089 1.3975 1.0895 1.3784 1.3988 1.0893 1.3988 1.0894 1.4351 1.0751 1.089 1.3759 1.0732 1.0694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 8 10 10 11 5 5 13 5 5 10 5 5 11 1 1 6 2 2 6 4 4 6 7 7 16 7 7 17 3 3 12 13 13 19 14 14 19 15 15 20 16 16 17 18 18 21 3 3 20 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 19 19 19 20 20 20 21 21 21 21 8 9 9 11 12 12 13 14 14 10 22 22 11 23 23 6 8 8 6 9 9 6 15 15 16 24 24 17 25 25 12 18 18 19 26 26 19 27 27 20 28 28 17 29 29 21 30 30 20 31 31 105.5575 119.8734 119.8736 120.253 118.4468 120.7696 120.7602 119.9601 119.8164 120.2235 119.227 119.8413 120.9314 119.2274 119.8414 120.9309 119.0067 119.5711 121.4207 119.0066 119.572 121.4199 121.9302 124.9541 113.1157 119.7089 120.0943 120.1968 119.7093 120.0652 120.2255 115.4959 110.0802 134.4239 120.1693 119.8405 119.9902 120.1689 119.8257 120.0054 106.7963 127.467 125.7367 120.0201 119.993 119.9869 106.5547 125.5887 127.8566 111.0113 113.2228 135.7659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 21 21 15 15 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 14 14 5 5 13 13 5 5 22 22 5 5 23 23 4 4 6 6 7 7 24 24 7 7 25 25 3 3 12 12 13 13 26 26 14 14 27 27 15 15 28 28 18 18 30 30 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 15 15 21 21 7 7 7 7 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 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 12 18 20 31 13 14 13 14 10 22 10 22 11 23 11 23 1 8 1 8 2 9 2 9 4 15 4 15 16 24 16 24 17 25 17 25 1 6 1 6 2 6 2 6 3 18 3 18 19 26 19 26 19 27 19 27 20 28 20 28 17 29 17 29 16 29 16 29 21 30 21 30 3 31 3 31 179.9958 0.0011 -0.0063 179.9963 -89.9985 90.0016 89.9874 -90.0125 -179.6012 0.1866 0.4129 -179.7992 179.6008 -0.1873 -0.4133 179.7986 178.8218 -0.7257 -2.9237 177.5289 -178.8174 0.7253 2.9279 -177.5294 -89.1779 90.8248 89.0361 -90.9612 179.9999 -0.0003 -0.0001 179.9996 -180.0 0.0001 0.0001 -179.9998 -179.3791 0.1658 0.8354 -179.6196 179.3751 -0.1651 -0.8392 179.6206 -0.1083 179.8846 179.8889 -0.1182 0.0001 180.0 -179.9997 0.0002 0.0001 -179.9999 180.0 0.0 0.0042 179.997 -179.9891 0.0038 0.0001 179.9999 -179.9998 0.0 -0.0001 -179.9999 179.9999 0.0 -0.0079 179.996 179.9991 0.003 0.0089 -179.9946 -179.9951 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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= 10440 NPrTT= 53091 LenC2= 9019 LenP2D= 29460. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 5.59D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00579 0.00618 0.01121 0.01438 0.01715 0.01728 0.01736 0.01876 0.01914 0.02060 0.02064 0.02068 0.02080 0.02088 0.02093 0.02104 0.02105 0.02106 0.02110 0.02114 0.02118 0.02125 0.02142 0.02151 0.02285 0.02822 0.04261 0.04921 0.12978 0.14525 0.15816 0.15987 0.15993 0.15994 0.15999 0.16000 0.16002 0.16040 0.17952 0.17988 0.19527 0.21739 0.21999 0.22411 0.22871 0.23225 0.23605 0.23700 0.24876 0.24950 0.24966 0.25026 0.25079 0.25215 0.25374 0.29766 0.30857 0.34396 0.34479 0.34618 0.34843 0.34885 0.34902 0.34923 0.34935 0.35553 0.36678 0.36844 0.37377 0.39153 0.41642 0.41826 0.42000 0.42059 0.42151 0.45225 0.45314 0.45384 0.45590 0.45839 0.45868 0.46030 0.46307 0.47486 0.48368 0.50677 0.84913 RFO step: Lambda=-2.04389195D-07. 1 2 0.00130638 0.00000083 0.00000090 0.00000077 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.70931 3.70975 2.67384 2.63274 2.38530 2.81788 2.68488 2.68497 2.67600 2.67579 2.88547 2.68740 2.68741 2.65658 2.06544 2.65640 2.06549 2.76537 2.66585 2.07117 2.66592 2.07104 2.64370 2.67240 2.07019 2.67256 2.07011 2.71568 2.05665 2.07002 2.62916 2.05560 2.05396 1.85881 2.10950 2.10896 2.06472 2.02701 2.12744 2.12712 2.10856 2.10850 2.06613 2.09628 2.09753 2.08874 2.09655 2.09669 2.08956 2.08457 2.05759 2.14098 2.08524 2.05711 2.14080 2.10885 2.17018 2.00415 2.10879 2.09025 2.08367 2.10847 2.08998 2.08415 2.06700 1.90271 2.31347 2.09866 2.08934 2.09514 2.09892 2.08896 2.09526 1.87391 2.19044 2.21883 2.08541 2.09894 2.09884 1.85897 2.22067 2.20354 1.93037 2.01868 2.33413 -3.14006 0.00159 -0.00082 3.14095 -0.56818 2.57311 2.57232 -0.56958 -3.14027 -0.03707 0.00239 3.10559 3.13589 -0.03580 -0.00678 3.10472 -3.13355 -0.00251 -0.05190 3.07914 -3.13432 -0.00206 0.06720 -3.08372 -1.53908 1.60434 1.53914 -1.60063 -3.14139 -0.03317 0.00050 3.10871 3.14115 -0.03725 -0.00074 3.10405 3.13351 0.00232 0.03012 -3.10108 3.13919 0.00678 0.02756 -3.10484 -0.00253 3.13898 3.13716 -0.00451 0.00012 3.13222 -3.10822 0.02388 0.00035 3.13086 -3.10455 0.02596 -0.00175 -3.14158 3.13992 0.00009 -0.00052 -3.14116 -3.13259 0.00996 0.00028 3.14093 -3.13019 0.01046 0.00122 -3.14036 3.14101 -0.00057 -0.00024 3.14114 3.14134 -0.00047 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00007 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00005 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00008 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00010 0.00012 0.00006 -0.00003 -0.00002 -0.00005 -0.00009 0.00014 -0.00009 -0.00011 0.00019 -0.00008 -0.00010 0.00018 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00008 -0.00012 0.00020 -0.00009 -0.00013 0.00022 0.00006 0.00000 -0.00006 -0.00005 0.00008 -0.00004 -0.00004 0.00007 -0.00004 -0.00001 -0.00006 0.00006 0.00012 -0.00006 -0.00006 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00001 -0.00012 -0.00054 0.00043 0.00026 -0.00013 -0.00012 -0.00006 -0.00004 0.00005 -0.00004 -0.00002 -0.00011 -0.00001 0.00000 0.00006 0.00007 0.00031 0.00005 0.00036 0.00010 0.00013 -0.00001 0.00008 -0.00006 -0.00003 -0.00007 0.00003 -0.00002 0.00005 0.00001 0.00003 0.00000 -0.00001 -0.00007 0.00000 -0.00005 -0.00030 -0.00004 -0.00020 0.00006 -0.00018 -0.00004 -0.00019 -0.00005 -0.00002 0.00051 0.00002 0.00055 -0.00005 -0.00020 -0.00001 -0.00016 -0.00002 -0.00019 0.00005 -0.00012 0.00044 0.00026 -0.00005 -0.00024 0.00004 0.00000 0.00019 0.00015 -0.00001 0.00003 0.00016 0.00020 -0.00017 -0.00013 0.00002 0.00006 -0.00017 0.00005 -0.00021 0.00000 0.00006 0.00002 0.00000 0.00001 -0.00006 -0.00025 -0.00005 -0.00007 0.00003 0.00002 0.00001 -0.00004 -0.00011 0.00002 0.00004 0.00005 0.00004 0.00002 0.00001 0.00002 0.00005 0.00004 -0.00009 0.00004 0.00002 0.00004 0.00002 0.00001 0.00000 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00008 0.00013 -0.00021 -0.00016 0.00017 -0.00002 0.00015 0.00012 -0.00028 0.00015 0.00029 -0.00044 0.00014 0.00026 -0.00039 -0.00005 0.00001 0.00004 0.00001 -0.00005 0.00005 -0.00010 0.00004 0.00005 0.00016 0.00031 -0.00047 0.00019 0.00032 -0.00050 -0.00016 0.00002 0.00014 0.00012 -0.00027 0.00015 0.00010 -0.00026 0.00016 -0.00001 0.00018 -0.00016 -0.00029 0.00015 0.00014 0.00003 -0.00012 0.00009 -0.00003 0.00002 0.00000 -0.00118 -0.00147 0.00032 0.00050 -0.00209 -0.00198 -0.00196 -0.00185 -0.00007 0.00019 -0.00020 0.00007 -0.00026 -0.00004 -0.00013 0.00008 -0.00017 -0.00025 -0.00040 -0.00048 0.00000 -0.00009 0.00022 0.00013 0.00230 0.00156 0.00206 0.00132 -0.00001 0.00006 -0.00012 -0.00005 -0.00004 0.00020 0.00007 0.00031 0.00032 0.00040 0.00004 0.00012 0.00019 0.00028 -0.00004 0.00006 -0.00128 -0.00091 -0.00052 -0.00014 0.00007 0.00028 -0.00001 0.00020 0.00003 0.00025 -0.00023 -0.00001 0.00203 0.00068 0.00168 0.00034 0.00003 0.00000 -0.00018 -0.00021 -0.00008 -0.00005 -0.00030 -0.00027 -0.00180 -0.00111 -0.00042 0.00026 0.00091 0.00068 0.00024 0.00001 0.00006 0.00001 0.00000 -0.00002 -0.00004 -0.00018 -0.00004 -0.00007 0.00003 0.00001 -0.00002 -0.00004 -0.00009 0.00003 0.00003 0.00005 0.00003 0.00000 0.00002 0.00002 0.00004 0.00003 -0.00007 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 0.00005 0.00004 -0.00009 -0.00011 0.00014 -0.00004 0.00010 0.00004 -0.00014 0.00006 0.00018 -0.00024 0.00006 0.00016 -0.00021 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00007 0.00004 0.00004 0.00008 0.00019 -0.00027 0.00010 0.00020 -0.00029 -0.00010 0.00002 0.00008 0.00007 -0.00019 0.00011 0.00006 -0.00018 0.00012 -0.00002 0.00012 -0.00010 -0.00017 0.00009 0.00009 0.00003 -0.00009 0.00006 -0.00001 0.00000 0.00001 -0.00130 -0.00201 0.00075 0.00076 -0.00223 -0.00210 -0.00202 -0.00189 -0.00001 0.00015 -0.00021 -0.00005 -0.00027 -0.00005 -0.00007 0.00015 0.00014 -0.00020 -0.00003 -0.00038 0.00013 -0.00010 0.00030 0.00007 0.00227 0.00149 0.00208 0.00130 0.00003 0.00007 -0.00009 -0.00005 -0.00005 0.00014 0.00007 0.00026 0.00002 0.00036 -0.00015 0.00018 0.00001 0.00024 -0.00022 0.00001 -0.00131 -0.00040 -0.00050 0.00041 0.00002 0.00008 -0.00003 0.00003 0.00001 0.00007 -0.00018 -0.00013 0.00247 0.00094 0.00163 0.00010 0.00007 0.00000 0.00001 -0.00006 -0.00009 -0.00002 -0.00014 -0.00007 -0.00197 -0.00124 -0.00041 0.00032 0.00075 0.00073 0.00003 0.00001 3.70937 3.70976 2.67384 2.63272 2.38526 2.81771 2.68484 2.68490 2.67603 2.67580 2.88546 2.68737 2.68732 2.65660 2.06546 2.65645 2.06552 2.76537 2.66586 2.07118 2.66597 2.07107 2.64363 2.67242 2.07021 2.67258 2.07012 2.71566 2.05665 2.06999 2.62911 2.05560 2.05395 1.85879 2.10955 2.10900 2.06463 2.02691 2.12758 2.12708 2.10866 2.10854 2.06599 2.09634 2.09771 2.08850 2.09661 2.09685 2.08934 2.08454 2.05758 2.14101 2.08523 2.05708 2.14084 2.10878 2.17022 2.00419 2.10887 2.09044 2.08341 2.10856 2.09018 2.08387 2.06690 1.90274 2.31355 2.09874 2.08916 2.09525 2.09897 2.08878 2.09538 1.87389 2.19057 2.21873 2.08523 2.09903 2.09893 1.85900 2.22059 2.20360 1.93036 2.01868 2.33414 -3.14137 -0.00041 -0.00007 -3.14147 -0.57040 2.57101 2.57030 -0.57147 -3.14028 -0.03692 0.00218 3.10555 3.13561 -0.03585 -0.00685 3.10487 -3.13341 -0.00271 -0.05194 3.07876 -3.13419 -0.00216 0.06751 -3.08365 -1.53681 1.60583 1.54122 -1.59933 -3.14136 -0.03310 0.00041 3.10866 3.14110 -0.03712 -0.00066 3.10431 3.13353 0.00268 0.02996 -3.10089 3.13919 0.00702 0.02734 -3.10483 -0.00384 3.13858 3.13667 -0.00410 0.00014 3.13230 -3.10824 0.02392 0.00037 3.13093 -3.10473 0.02583 0.00072 -3.14064 3.14155 0.00019 -0.00045 -3.14116 -3.13257 0.00990 0.00020 3.14091 -3.13033 0.01039 -0.00075 3.14159 3.14061 -0.00024 0.00051 -3.14132 3.14137 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000018 0.006096 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.518634e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 10 11 15 21 12 7 8 9 10 11 12 13 14 10 22 11 23 15 16 24 17 25 18 19 26 19 27 20 28 29 21 30 31 1.9629 1.9631 1.4149 1.3932 1.2622 1.4912 1.4208 1.4208 1.4161 1.416 1.5269 1.4221 1.4221 1.4058 1.093 1.4057 1.093 1.4634 1.4107 1.096 1.4107 1.0959 1.399 1.4142 1.0955 1.4143 1.0955 1.4371 1.0883 1.0954 1.3913 1.0878 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 7 7 8 10 10 11 5 5 13 5 5 10 5 5 11 1 1 6 2 2 6 4 4 6 7 7 16 7 7 17 3 3 12 13 13 19 14 14 19 15 15 20 16 16 17 18 18 21 3 3 20 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 19 19 19 20 20 20 21 21 21 21 8 9 9 11 12 12 13 14 14 10 22 22 11 23 23 6 8 8 6 9 9 6 15 15 16 24 24 17 25 25 12 18 18 19 26 26 19 27 27 20 28 28 17 29 29 21 30 30 20 31 31 106.5017 120.8654 120.8347 118.2999 116.1392 121.8935 121.8749 120.8113 120.8082 118.3805 120.108 120.1797 119.676 120.1234 120.1316 119.7227 119.4372 117.891 122.6692 119.4754 117.8634 122.659 120.8283 124.3423 114.8293 120.8246 119.7623 119.3858 120.8063 119.7472 119.4133 118.4303 109.0175 132.5522 120.2446 119.7106 120.0425 120.259 119.6886 120.0494 107.3673 125.5032 127.1293 119.4849 120.2604 120.2546 106.5113 127.2352 126.2536 110.6021 115.6619 133.736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 21 21 15 15 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 14 14 5 5 13 13 5 5 22 22 5 5 23 23 4 4 6 6 7 7 24 24 7 7 25 25 3 3 12 12 13 13 26 26 14 14 27 27 15 15 28 28 18 18 30 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 15 15 21 21 7 7 7 7 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 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 12 18 20 31 13 14 13 14 10 22 10 22 11 23 11 23 1 8 1 8 2 9 2 9 4 15 4 15 16 24 16 24 17 25 17 25 1 6 1 6 2 6 2 6 3 18 3 18 19 26 19 26 19 27 19 27 20 28 20 28 17 29 17 29 16 29 16 29 21 30 21 30 3 31 3 -179.9123 0.0913 -0.047 -180.037 -32.5542 147.4284 147.3829 -32.6344 -179.9242 -2.1238 0.1371 177.9374 179.673 -2.0513 -0.3882 177.8875 -179.5393 -0.1439 -2.9738 176.4216 -179.5834 -0.118 3.8505 -176.6841 -88.1828 91.9217 88.1861 -91.7093 -179.9884 -1.9008 0.0286 178.1162 179.9748 -2.1343 -0.0421 177.8487 179.5371 0.1328 1.7257 -177.6786 179.8621 0.3886 1.5793 -177.8942 -0.1451 179.8503 179.7461 -0.2585 0.007 179.4631 -178.0877 1.3684 0.0201 179.3851 -177.8777 1.4873 -0.1001 -179.9993 179.9041 0.005 -0.0297 -179.9753 -179.484 0.5704 0.0163 179.9619 -179.3465 0.5992 0.0698 180.0706 179.9668 -0.0324 -0.0136 -180.0261 179.9855 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 395.98869999999977 AuxInfo=1/0/N:19,16,17,20,13,14,18,21,8,9,7,5,10,11,15,6,12,1,2,4,3/E:(2,3)(5,6)(9,10)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:31BrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s6s8;s2s6s9;s4s6;s7;s7;s3s12;s13;s14;s15;s16s17;s18;s3s20;s8;s9;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.697817 0.000000 4.538276 4.536900 0.000000 3.590217 3.587966 2.782918 0.000000 4.176114 4.176113 6.483654 5.041873 0.000000 2.859487 2.859482 3.771292 2.379749 2.809682 0.000000 5.355686 5.355690 7.942985 6.494098 1.481639 4.291296 0.000000 2.864101 4.698706 5.925374 4.530374 1.404122 2.436377 2.497849 0.000000 4.698709 2.864104 5.924938 4.529605 1.404120 2.436380 2.497850 2.435103 0.000000 1.906270 4.162864 4.608560 3.265039 2.414340 1.398828 3.772162 1.394677 2.792540 0.000000 4.162880 1.906258 4.608010 3.263985 2.414346 1.398838 3.772168 2.792549 1.394679 2.403668 0.000000 3.119435 3.119209 2.436087 1.204401 4.321103 1.512051 5.802526 3.821105 3.821030 2.531231 2.531122 0.000000 6.081039 6.080913 8.545901 7.473422 2.497425 5.142180 1.402356 3.355687 3.355603 4.607005 4.606951 6.631001 0.000000 6.082611 6.082748 8.889224 7.092104 2.495689 5.130027 1.402441 3.353792 3.353878 4.600238 4.600302 6.596946 2.431756 0.000000 3.639756 3.641968 1.407830 2.377093 5.109456 2.490457 6.556523 4.598033 4.598799 3.346252 3.347295 1.472410 7.138090 7.546989 0.000000 7.317856 7.317758 9.943470 8.809470 3.778135 6.506313 2.421245 4.610058 4.609999 5.925736 5.925697 8.005118 1.397570 2.800937 8.535661 0.000000 7.319124 7.319242 10.238951 8.489518 3.776964 6.496709 2.421280 4.608653 4.608717 5.920461 5.920512 7.976993 2.800962 1.397521 8.879185 2.423016 0.000000 4.065455 4.072422 2.283562 3.696912 5.153075 3.057981 6.483752 4.715895 4.718493 3.692119 3.695400 2.628580 6.796735 7.648736 1.378444 8.173084 8.891680 0.000000 7.864768 7.864779 10.713542 9.259130 4.277188 7.086814 2.795549 5.123337 5.123340 6.483488 6.483494 8.597834 2.423773 2.423739 9.316958 1.398779 1.398796 9.123093 0.000000 5.120919 5.126299 2.277089 4.588582 6.579116 4.433825 7.885131 6.112505 6.114462 5.056069 5.058410 3.722435 8.115000 9.073799 2.258966 9.469944 10.300508 1.435107 10.478500 0.000000 5.317002 5.318096 1.386888 4.134744 7.213500 4.708758 8.613715 6.676685 6.677080 5.448529 5.449010 3.595577 9.023090 9.689945 2.225486 10.407596 10.988686 2.253449 11.313071 1.375948 0.000000 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0.81412 0.75656 0.51072 0.93127 0.75887 0.92940 0.05395 0.23217 0.06060 1.17433 0.81405 0.75474 0.55068 0.94945 0.78145 0.90802 0.11733 0.21732 0.06323 1.17439 0.81414 0.75586 0.52413 0.94534 0.76181 0.91240 0.13735 0.23073 -0.01654 1.17434 0.81420 0.75586 0.47985 0.88292 0.81118 0.95174 -0.02340 0.25882 0.17005 1.17447 0.81410 0.78140 0.45179 0.96194 0.81898 0.76799 0.13128 0.21167 0.04911 0.51109 0.21592 0.51109 0.21591 0.51802 0.23241 0.51716 0.22830 0.51870 0.24702 0.51847 0.24606 0.51464 0.21178 0.51862 0.24537 0.51528 0.21691 0.51737 0.20675 -2.4557 -0.9213 -4.7421 5.4191 -116.7124 -141.5221 -137.0920 -3.1906 -16.5182 0.8933 15.0631 -9.7466 -5.3165 -3.1906 -16.5182 0.8933 -66.8762 -2.3539 -73.5898 -11.5117 -16.3194 -85.0672 -45.1638 -12.4764 -6.5408 -6.7218 -7434.6190 -1747.4996 -1069.1173 -71.9935 -372.8447 -1.3283 44.3559 -143.5444 90.6797 -1881.3419 -1554.0351 -501.6575 65.3450 -4.3188 -28.6175 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 0 395.98869999999977 AuxInfo=1/0/N:19,16,17,20,13,14,18,21,8,9,7,5,10,11,15,6,12,1,2,4,3/E:(2,3)(5,6)(9,10)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:31BrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s6s8;s2s6s9;s4s6;s7;s7;s3s12;s13;s14;s15;s16s17;s18;s3s20;s8;s9;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.850064 0.000000 4.682230 4.665587 0.000000 3.694438 3.703454 2.856242 0.000000 4.243418 4.243453 6.620863 5.138600 0.000000 2.930932 2.931606 3.825645 2.429028 2.883127 0.000000 5.422421 5.421681 8.091271 6.597403 1.491160 4.374285 0.000000 2.900145 4.762784 6.033138 4.598073 1.420775 2.476023 2.532972 0.000000 4.762245 2.899879 6.028296 4.599076 1.420825 2.475726 2.532630 2.439548 0.000000 1.962882 4.232806 4.699542 3.327995 2.449228 1.416079 3.819455 1.405800 2.799781 0.000000 4.232195 1.963116 4.695005 3.327676 2.449381 1.415969 3.819272 2.800101 1.405709 2.403535 0.000000 3.215094 3.216350 2.472863 1.262245 4.408702 1.526926 5.899637 3.877336 3.877042 2.573246 2.572919 0.000000 5.663842 6.640074 8.807521 7.522164 2.533448 5.247818 1.422113 3.026810 3.765655 4.407052 4.936979 6.748482 0.000000 6.638948 5.660560 8.984261 7.308255 2.533410 5.245827 1.422114 3.766030 3.026534 4.935846 4.405316 6.730617 2.442829 0.000000 3.760901 3.749140 1.414935 2.412216 5.233686 2.519827 6.693633 4.690562 4.687473 3.415583 3.413525 1.463371 7.406098 7.615043 0.000000 7.000650 7.811172 10.207193 8.884273 3.830353 6.627768 2.463428 4.412593 4.948584 5.804954 6.216736 8.138278 1.410705 2.821222 8.801861 0.000000 7.810721 6.997349 10.360058 8.703893 3.830222 6.626148 2.463240 4.948998 4.412088 6.215968 5.803385 8.123443 2.820851 1.410745 8.978347 2.443111 0.000000 4.175000 4.159315 2.291127 3.747055 5.269111 3.071248 6.616864 4.801463 4.798168 3.746614 3.746251 2.620604 7.170333 7.617148 1.398988 8.527394 8.906336 0.000000 7.973854 7.972228 10.918918 9.415602 4.342881 7.226005 2.851721 5.216379 5.215789 6.587874 6.587394 8.751148 2.449425 2.449712 9.512583 1.414172 1.414259 9.316650 0.000000 5.243063 5.218683 2.289268 4.657181 6.694398 4.457197 8.016374 6.200907 6.194840 5.119117 5.115578 3.733509 8.511864 9.016152 2.285295 9.848701 10.287618 1.437074 10.669293 0.000000 5.462073 5.437853 1.393184 4.213060 7.350802 4.757697 8.764273 6.786106 6.779526 5.537381 5.532080 3.628402 9.366276 9.714407 2.250079 10.743558 11.048342 2.266570 11.521945 1.391291 0.000000 2.971056 5.855276 6.793000 5.393932 2.185068 3.454876 2.755989 1.092983 3.436567 2.166178 3.892462 4.737765 2.765616 4.063817 5.498969 4.057886 5.033222 5.557788 5.037439 6.897714 7.503865 0.000000 5.854863 2.971271 6.773650 5.411427 2.184621 3.455025 2.754555 3.436258 1.093011 3.892264 2.166621 4.739202 4.062337 2.764148 5.479766 5.031497 4.056031 5.521870 5.035367 6.854635 7.470388 4.351468 0.000000 5.032532 6.821732 8.391643 7.324953 2.749996 5.058610 2.184284 2.756947 4.057151 4.047184 5.012150 6.483940 1.096016 3.439656 7.015931 2.169953 3.916496 6.698111 3.437521 7.984237 8.872621 2.277898 4.562886 0.000000 6.817655 5.028317 8.726772 6.918515 2.749705 5.054689 2.184067 4.056556 2.757720 5.009122 4.044603 6.449848 3.439434 1.095947 7.412692 3.916715 2.170230 7.544328 3.437841 8.937199 9.531140 4.562779 2.279097 4.351739 0.000000 7.427503 8.745347 10.838514 9.647343 4.705034 7.384480 3.451903 5.077723 5.889707 6.447239 7.095992 8.864343 2.173037 3.916685 9.445962 1.095498 3.437807 9.088010 2.179728 10.355565 11.302434 4.551588 6.035554 2.491563 5.012210 0.000000 8.743543 7.423010 11.095233 9.348048 4.704749 7.381779 3.451581 5.889837 5.077308 7.094366 6.444972 8.839836 3.916259 2.172801 9.738892 3.437791 1.095456 9.717259 2.179844 11.093664 11.817027 6.036855 4.550114 5.011949 2.491658 4.346302 0.000000 4.107045 4.095315 3.339971 4.269981 4.558602 2.913135 5.803448 4.193577 4.192048 3.392878 3.395645 3.026755 6.275649 6.840835 2.215872 7.598319 8.071348 1.088332 8.410087 2.266666 3.323301 4.932322 4.890838 5.799142 6.866703 8.133634 8.912502 0.000000 9.001910 9.000180 12.008152 10.502892 5.438289 8.321412 3.947128 6.286625 6.286055 7.667510 7.667018 9.846503 3.442596 3.442787 10.600117 2.181988 2.182005 10.375442 1.095407 11.713332 12.592461 6.043894 6.041863 4.341332 4.341589 2.514653 2.514739 9.449201 0.000000 6.010540 5.983146 3.336544 5.733373 7.310270 5.335400 8.538569 6.861088 6.854243 5.900283 5.896635 4.764285 8.926549 9.558737 3.340663 10.210106 10.767139 2.267204 11.068658 1.087779 2.215603 7.502741 7.450880 8.354780 9.545790 10.647496 11.588825 2.752211 12.078847 0.000000 6.337778 6.311373 2.105677 4.936490 8.421271 5.774335 9.843348 7.835008 7.827500 6.556428 6.549986 4.542612 10.446997 10.781331 3.254590 11.826225 12.122552 3.344768 12.607345 2.282095 1.086911 8.532353 8.498587 9.939590 10.570978 12.375930 12.879277 4.384887 13.678725 2.787495 0.000000 0.2797399 0.1304423 0.0998961 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 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 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= 10440 NPrTT= 53091 LenC2= 8980 LenP2D= 29175. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 5.16D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -829.616086896816 -829.582750445544 0.033336451271 -829.797961835666 -0.215211390122 -829.844434432267 -0.046472596601 -829.900928237558 -0.056493805291 -829.906425958714 -0.005497721155 -829.907592129686 -0.001166170972 -829.907696026331 -0.000103896645 -829.907701225720 -0.000005199388 -829.907701820719 -0.000000595000 -829.907701975547 -0.000000154828 -829.907701985545 -0.000000009998 -829.907701986760 -0.000000001215 -829.907701986939 -0.000000000179 -829.907701986958 -0.000000000018 -829.907701986946 0.000000000012 -829.907701987 16 8.091669424084e+02 -4.738489767428e+03 1.691219373997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777326. IVT= 182868 IEndB= 182868 NGot= 402653184 MDV= 37200411 LenX= 37200411 LenY= 37146146 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.66143221e-01 -3.62486098e-01 -1.86567920e+00 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 8 6 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 0.007843349 -0.018175153 0.005402474 0.007804557 0.018911429 -0.001728155 -0.001691525 -0.000272540 -0.001307164 0.028113910 0.015026237 0.077404700 -0.003392991 -0.000158559 -0.000533576 0.005699429 0.000005192 0.000401912 0.007521459 0.000329751 0.001465681 -0.005456200 -0.008230543 0.000519802 -0.005534973 0.007782269 -0.002601197 -0.003394069 0.005004171 -0.001597760 -0.003464685 -0.005230445 0.000347136 -0.021325088 -0.014407919 -0.074292753 0.002729699 -0.001067605 -0.005510305 0.000676932 0.001280889 0.006658202 -0.002138299 0.004252549 0.021356306 -0.004054190 -0.001954826 -0.010098811 -0.007534161 0.001538848 0.007976853 0.004450143 -0.001538702 -0.007854327 -0.010869646 -0.000415946 -0.002041543 -0.006539853 -0.000480877 -0.002484261 0.005523470 0.001137043 0.005876712 0.000062688 -0.000389678 0.000002045 0.000100966 0.000379802 -0.000148313 0.003411189 -0.000543407 -0.002873614 0.001974496 0.000670150 0.003440199 -0.001573773 -0.000777057 -0.004054222 -0.002873755 0.000601273 0.003115335 -0.009144213 -0.000474201 -0.002276325 -0.004472644 -0.000163602 -0.000842862 0.004200823 -0.001883483 -0.009708527 0.013346954 -0.000755059 -0.004013643 0.077404700 0.013132852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.924813995951 -829.925060790679 -0.000246794728 -829.925060668905 0.000000121774 -829.925061688539 -0.000001019634 -829.925061908728 -0.000000220189 -829.925061967578 -0.000000058851 -829.925061969689 -0.000000002111 -829.925061970068 -0.000000000378 -829.925061970068 0.000000000000 -829.925061970101 -0.000000000033 -829.925061970 10 8.081717699006e+02 -4.699080732423e+03 1.672053270464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777326. IVT= 182868 IEndB= 182868 NGot= 402653184 MDV= 37200411 LenX= 37200411 LenY= 37146146 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21544 0.79150 1.28290 1.01429 1.36162 0.45042 0.24298 0.54269 0.02093 0.01682 0.02050 1.21544 0.79145 1.28149 1.02760 1.34975 0.44989 0.25398 0.53275 0.02091 0.01765 0.01981 1.13242 0.85921 0.96404 0.88914 1.03596 1.20492 1.17071 0.19906 0.43850 0.29274 1.13259 0.85906 0.98341 0.87695 1.32167 0.95144 1.07504 0.39933 0.33050 0.21751 1.17438 0.81383 0.75776 0.45047 0.90849 0.91477 0.76991 -0.09461 -0.30044 0.22023 1.17431 0.81383 0.75102 0.41201 0.90803 0.88942 0.81637 0.00095 -0.35740 0.16369 1.17436 0.81387 0.75358 0.45109 0.89402 0.87319 0.83479 -0.11997 -0.02253 0.01999 1.17434 0.81392 0.74952 0.55934 0.90053 0.94252 0.78480 0.07019 0.15194 0.21657 1.17434 0.81392 0.74942 0.56011 0.90010 0.94390 0.78395 0.06351 0.15639 0.21840 1.17451 0.81381 0.73754 0.76668 0.90561 0.79618 0.82301 0.09743 -0.02281 0.27668 1.17451 0.81381 0.73754 0.76698 0.90509 0.80135 0.81827 0.09074 -0.01678 0.27571 1.17453 0.81376 0.78234 0.37918 0.91008 0.71216 0.87358 0.10716 0.20013 0.05993 1.17438 0.81401 0.75159 0.56130 0.92450 0.86099 0.82660 0.09174 0.19817 0.18045 1.17438 0.81401 0.75178 0.56191 0.91879 0.85982 0.83325 0.05813 0.19588 0.21423 1.17443 0.81392 0.77096 0.35847 0.72708 0.87439 0.94104 -0.05085 0.23330 -0.12439 1.17442 0.81412 0.75508 0.53008 0.91283 0.86519 0.82611 0.01183 0.14684 0.19968 1.17442 0.81412 0.75515 0.53060 0.91866 0.86567 0.81960 0.04533 0.15159 0.16095 1.17437 0.81406 0.75567 0.56216 0.94700 0.76757 0.90327 0.11301 0.22332 0.05932 1.17443 0.81415 0.75675 0.53374 0.93675 0.85095 0.81195 0.14722 0.07474 0.13412 1.17436 0.81422 0.75538 0.49149 0.87996 0.80147 0.94853 -0.02466 0.26197 0.16055 1.17450 0.81411 0.78074 0.46497 0.95649 0.81219 0.75973 0.12589 0.21805 0.04056 0.51190 0.22136 0.51193 0.22170 0.51653 0.24418 0.51622 0.24169 0.51555 0.25360 0.51547 0.25307 0.50882 0.22275 0.51529 0.25013 0.50887 0.22954 0.50885 0.22011 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 O C 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 0.039890 0.039284 -0.186716 -0.147507 0.385193 0.427774 0.327613 -0.363665 -0.364043 -0.368633 -0.367216 -0.012834 -0.383731 -0.382182 0.281656 -0.236180 -0.236084 -0.319752 -0.234791 -0.263272 -0.147239 0.266744 0.266371 0.239291 0.242089 0.230851 0.231454 0.268436 0.234574 0.261587 0.271038 0.00000 -1.02600495e+00 1.89671754e-01 -2.06803488e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6078 0.4821 -5.2564 5.8875 -112.8323 -137.4033 -143.4980 0.9073 -17.1093 5.1151 18.4122 -6.1587 -12.2535 0.9073 -17.1093 5.1151 -64.1426 32.4960 -74.9258 -38.3555 26.0740 -108.8249 -22.9768 12.4055 -8.3235 -20.1596 -7544.0810 -1998.8773 -950.2333 -8.1107 -366.1223 16.3870 -77.8701 -206.1146 -94.5147 -1862.8292 -1685.1210 -511.2807 74.7674 3.7675 42.9972 0 -829.925062 5.336E-9 3.264E-5 13.6890573,-4.5788765,-9.1101808,0.674531,-12.7203107,3.8029661 C01 [X(C17H10Br2O2)] -1.0260049 0.1896718 -2.0680349 @ 0.000005274 -0.000006165 0.000013192 -0.000000435 0.000002494 -0.000012863 0.000003012 0.000110202 0.000012288 -0.000019136 -0.000014926 -0.000028126 -0.000071928 0.000015850 -0.000025969 0.000048662 -0.000018142 0.000011385 0.000080111 0.000005342 0.000032486 -0.000023418 0.000048039 0.000022246 -0.000026835 -0.000053892 -0.000022789 -0.000030016 0.000000368 -0.000023339 -0.000000953 0.000010427 0.000012853 0.000023337 0.000018937 0.000032916 0.000006074 0.000033200 0.000027174 0.000039677 -0.000057769 -0.000033193 -0.000007094 -0.000111535 -0.000062572 0.000002859 0.000001372 0.000007965 -0.000008682 0.000002897 -0.000014748 -0.000001932 0.000113685 0.000048908 -0.000047351 -0.000004002 -0.000002838 0.000021413 -0.000086638 0.000016021 -0.000018488 -0.000014131 -0.000009213 0.000021749 -0.000020076 0.000015710 0.000017256 0.000020833 -0.000001605 -0.000022761 -0.000016778 -0.000018151 -0.000024833 0.000025715 0.000008364 0.000017344 -0.000015483 -0.000003396 0.000015166 0.000010560 0.000006360 0.000007747 0.000016838 -0.000010908 0.000009333 -0.000002903 0.000001117 -0.000010077 -0.000017382 -0.000000377 -0.000005075 0.000003062 0.000001102 395.98869999999977 AuxInfo=1/0/N:19,16,17,20,13,14,18,21,8,9,7,5,10,11,15,6,12,1,2,4,3/E:(2,3)(5,6)(9,10)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:31BrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s6s8;s2s6s9;s4s6;s7;s7;s3s12;s13;s14;s15;s16s17;s18;s3s20;s8;s9;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000262300 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H10Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.98869999999977 0 1 AuxInfo=1/0/N:19,16,17,20,13,14,18,21,8,9,7,5,10,11,15,6,12,1,2,4,3/E:(2,3)(5,6)(9,10)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:31BrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s6s8;s2s6s9;s4s6;s7;s7;s3s12;s13;s14;s15;s16s17;s18;s3s20;s8;s9;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27031.inp" -scrdir="/scratch/" chk=000262300-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 000262300 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 16 12 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 78.9183361 78.9183361 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 12.0000000 12.0000000 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 0 0 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| 0.000243 0.000058 0.071506 0.021996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.777817e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1388.9306064446 232 534 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 395.98869999999977 AuxInfo=1/0/N:19,16,17,20,13,14,18,21,8,9,7,5,10,11,15,6,12,1,2,4,3/E:(2,3)(5,6)(9,10)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:31BrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s6s8;s2s6s9;s4s6;s7;s7;s3s12;s13;s14;s15;s16s17;s18;s3s20;s8;s9;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.850063 0.000000 4.682230 4.665586 0.000000 3.694438 3.703454 2.856243 0.000000 4.243418 4.243453 6.620864 5.138601 0.000000 2.930931 2.931605 3.825645 2.429029 2.883128 0.000000 5.422420 5.421681 8.091271 6.597403 1.491159 4.374285 0.000000 2.900144 4.762784 6.033137 4.598073 1.420776 2.476024 2.532972 0.000000 4.762245 2.899879 6.028296 4.599077 1.420825 2.475726 2.532629 2.439548 0.000000 1.962882 4.232805 4.699542 3.327996 2.449228 1.416079 3.819455 1.405800 2.799781 0.000000 4.232194 1.963116 4.695005 3.327676 2.449382 1.415969 3.819271 2.800101 1.405708 2.403535 0.000000 3.215094 3.216350 2.472863 1.262245 4.408703 1.526926 5.899637 3.877336 3.877042 2.573246 2.572919 0.000000 5.663842 6.640074 8.807521 7.522164 2.533447 5.247818 1.422113 3.026810 3.765655 4.407052 4.936978 6.748482 0.000000 6.638947 5.660560 8.984261 7.308256 2.533409 5.245827 1.422114 3.766031 3.026534 4.935846 4.405316 6.730618 2.442829 0.000000 3.760900 3.749140 1.414935 2.412217 5.233686 2.519827 6.693633 4.690562 4.687473 3.415583 3.413525 1.463371 7.406098 7.615043 0.000000 7.000650 7.811172 10.207193 8.884273 3.830352 6.627768 2.463428 4.412593 4.948584 5.804954 6.216736 8.138278 1.410705 2.821222 8.801860 0.000000 7.810721 6.997350 10.360058 8.703894 3.830222 6.626149 2.463240 4.948999 4.412089 6.215969 5.803385 8.123443 2.820851 1.410745 8.978347 2.443112 0.000000 4.175000 4.159315 2.291127 3.747056 5.269111 3.071247 6.616864 4.801463 4.798168 3.746614 3.746251 2.620604 7.170333 7.617148 1.398988 8.527394 8.906336 0.000000 7.973854 7.972228 10.918919 9.415603 4.342881 7.226006 2.851722 5.216380 5.215789 6.587875 6.587394 8.751148 2.449425 2.449712 9.512583 1.414172 1.414259 9.316651 0.000000 5.243063 5.218683 2.289268 4.657182 6.694399 4.457197 8.016374 6.200907 6.194840 5.119117 5.115578 3.733509 8.511864 9.016152 2.285295 9.848701 10.287619 1.437074 10.669293 0.000000 5.462073 5.437853 1.393184 4.213060 7.350802 4.757697 8.764273 6.786106 6.779526 5.537381 5.532080 3.628402 9.366276 9.714407 2.250079 10.743558 11.048343 2.266570 11.521945 1.391291 0.000000 2.971056 5.855276 6.793000 5.393933 2.185068 3.454876 2.755988 1.092983 3.436566 2.166178 3.892462 4.737766 2.765615 4.063816 5.498969 4.057885 5.033222 5.557788 5.037439 6.897714 7.503866 0.000000 5.854862 2.971271 6.773650 5.411427 2.184621 3.455025 2.754554 3.436259 1.093011 3.892264 2.166621 4.739203 4.062337 2.764149 5.479766 5.031497 4.056032 5.521870 5.035368 6.854635 7.470388 4.351468 0.000000 5.032532 6.821731 8.391643 7.324953 2.749995 5.058610 2.184285 2.756947 4.057151 4.047184 5.012149 6.483940 1.096016 3.439656 7.015930 2.169953 3.916497 6.698111 3.437521 7.984236 8.872621 2.277898 4.562885 0.000000 6.817654 5.028317 8.726772 6.918515 2.749704 5.054689 2.184066 4.056557 2.757720 5.009122 4.044603 6.449848 3.439434 1.095947 7.412692 3.916715 2.170230 7.544328 3.437842 8.937199 9.531140 4.562779 2.279097 4.351739 0.000000 7.427503 8.745347 10.838514 9.647343 4.705034 7.384480 3.451903 5.077723 5.889707 6.447239 7.095992 8.864343 2.173037 3.916684 9.445962 1.095498 3.437807 9.088011 2.179727 10.355566 11.302434 4.551587 6.035554 2.491564 5.012210 0.000000 8.743543 7.423010 11.095233 9.348048 4.704749 7.381779 3.451581 5.889838 5.077309 7.094366 6.444972 8.839837 3.916259 2.172801 9.738892 3.437792 1.095456 9.717259 2.179845 11.093664 11.817027 6.036855 4.550114 5.011949 2.491659 4.346302 0.000000 4.107045 4.095314 3.339972 4.269982 4.558601 2.913134 5.803448 4.193577 4.192047 3.392877 3.395645 3.026755 6.275649 6.840834 2.215872 7.598319 8.071348 1.088332 8.410087 2.266667 3.323302 4.932322 4.890837 5.799141 6.866702 8.133634 8.912502 0.000000 9.001909 9.000180 12.008152 10.502892 5.438288 8.321412 3.947128 6.286625 6.286055 7.667510 7.667017 9.846502 3.442595 3.442787 10.600116 2.181988 2.182004 10.375442 1.095407 11.713332 12.592461 6.043893 6.041863 4.341331 4.341589 2.514652 2.514739 9.449201 0.000000 6.010540 5.983146 3.336544 5.733373 7.310270 5.335400 8.538569 6.861088 6.854243 5.900283 5.896635 4.764285 8.926549 9.558737 3.340662 10.210106 10.767140 2.267204 11.068658 1.087779 2.215604 7.502741 7.450880 8.354780 9.545790 10.647497 11.588825 2.752212 12.078847 0.000000 6.337778 6.311372 2.105677 4.936490 8.421271 5.774334 9.843348 7.835007 7.827500 6.556428 6.549986 4.542612 10.446996 10.781331 3.254590 11.826225 12.122552 3.344768 12.607345 2.282095 1.086911 8.532353 8.498586 9.939589 10.570978 12.375931 12.879277 4.384888 13.678725 2.787494 0.000000 C17H10Br2O2 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 0 395.98869999999977 AuxInfo=1/0/N:19,16,17,20,13,14,18,21,8,9,7,5,10,11,15,6,12,1,2,4,3/E:(2,3)(5,6)(9,10)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:31BrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s1s6s8;s2s6s9;s4s6;s7;s7;s3s12;s13;s14;s15;s16s17;s18;s3s20;s8;s9;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2797400 0.1304423 0.0998961 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= 10440 NPrTT= 53091 LenC2= 8980 LenP2D= 29175. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 5.16D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -829.649453356861 -829.329309585952 0.320143770909 -829.682742721696 -0.353433135744 -829.840146827756 -0.157404106060 -829.900774866119 -0.060628038363 -829.922859941229 -0.022085075110 -829.924785571287 -0.001925630058 -829.925039874748 -0.000254303461 -829.925063242008 -0.000023367260 -829.925066450420 -0.000003208412 -829.925066821353 -0.000000370933 -829.925066861709 -0.000000040356 -829.925066867795 -0.000000006086 -829.925066868210 -0.000000000415 -829.925066868357 -0.000000000147 -829.925066868347 0.000000000010 -829.925066868 16 8.081717340544e+02 -4.699080622161e+03 1.672053214794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777702. IVT= 183244 IEndB= 183244 NGot= 402653184 MDV= 37200035 LenX= 37200035 LenY= 37145770 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= 27028 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= 402652638 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603998. 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= 27028 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. 93 vectors produced by pass 0 Test12= 1.19D-14 1.04D-09 XBig12= 7.05D+02 1.34D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.19D-14 1.04D-09 XBig12= 2.21D+02 2.15D+00. 93 vectors produced by pass 2 Test12= 1.19D-14 1.04D-09 XBig12= 8.85D-01 1.98D-01. 93 vectors produced by pass 3 Test12= 1.19D-14 1.04D-09 XBig12= 1.07D-03 3.90D-03. 87 vectors produced by pass 4 Test12= 1.19D-14 1.04D-09 XBig12= 3.13D-07 5.78D-05. 23 vectors produced by pass 5 Test12= 1.19D-14 1.04D-09 XBig12= 3.32D-11 9.98D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.04D-09 XBig12= 8.60D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 485 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.918 2.088 215.983 2.955 -13.859 146.911 563.963 5.664 424.831 25.853 -43.472 327.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2490.300S Wed Mar 7 18:11:40 2018 -18.85016 -18.76730 -10.01181 -9.98507 -9.98502 -9.98261 -9.97987 -9.95300 -9.94967 -9.93921 -9.93673 -9.93568 -9.93567 -9.93406 -9.92256 -9.92218 -9.92194 -9.92171 -9.92144 -1.04203 -0.96149 -0.83259 -0.79614 -0.77881 -0.76008 -0.75477 -0.72848 -0.71296 -0.69288 -0.68175 -0.68164 -0.61697 -0.57951 -0.57519 -0.56518 -0.55041 -0.53814 -0.51464 -0.50137 -0.48385 -0.46036 -0.44790 -0.43407 -0.41827 -0.41274 -0.41039 -0.40386 -0.40296 -0.39857 -0.39048 -0.38708 -0.37702 -0.36757 -0.35861 -0.35068 -0.34090 -0.33636 -0.33314 -0.32134 -0.31378 -0.30763 -0.28680 -0.27384 -0.26747 -0.26090 -0.25214 -0.24225 -0.23447 -0.22944 -0.22707 -0.21472 -0.11089 -0.08756 -0.07354 -0.06892 -0.05259 -0.04188 -0.03052 -0.02547 0.02175 0.03417 0.03914 0.04559 0.04678 0.05773 0.06052 0.06276 0.07651 0.08600 0.09505 0.10233 0.10468 0.11765 0.12247 0.12577 0.13096 0.13436 0.13579 0.15069 0.16777 0.16922 0.17897 0.18807 0.19910 0.20052 0.20445 0.21470 0.22726 0.22985 0.24983 0.25289 0.25480 0.26894 0.26974 0.27999 0.28119 0.28666 0.29499 0.29725 0.30848 0.31002 0.31579 0.32452 0.33221 0.33762 0.33864 0.34463 0.35093 0.35209 0.35479 0.35833 0.36058 0.36725 0.36994 0.37237 0.37731 0.38271 0.38919 0.38980 0.39777 0.40827 0.41337 0.41773 0.42106 0.42551 0.43530 0.43804 0.44082 0.45555 0.45879 0.47043 0.47671 0.48264 0.48709 0.49823 0.50107 0.50595 0.51134 0.53530 0.55277 0.55714 0.56794 0.57478 0.59591 0.60707 0.61416 0.61773 0.62974 0.63497 0.64340 0.64937 0.65839 0.72280 0.73804 0.74205 0.75209 0.78912 0.80830 0.81318 0.82106 0.82431 0.85854 0.86896 0.88342 0.91388 0.91756 0.92135 0.94535 0.95167 0.97853 0.99577 1.00977 1.02951 1.05120 1.06039 1.08030 1.08296 1.11423 1.11956 1.15446 1.16351 1.19170 1.22939 1.25027 1.27783 1.30380 1.36577 1.38877 1.47170 1.68570 1.72852 7.74825 8.19608 22.23827 22.37902 22.41565 22.45578 22.52328 22.53261 22.53997 22.55121 22.59906 22.61822 22.64390 22.66401 22.68329 22.68905 22.69615 22.75905 22.79458 41.48777 41.54242 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 O C 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 0.039860 0.039300 -0.186718 -0.147513 0.385075 0.427727 0.327675 -0.363583 -0.363913 -0.368553 -0.367287 -0.012791 -0.383830 -0.382197 0.281644 -0.236162 -0.236105 -0.319749 -0.234794 -0.263284 -0.147236 0.266726 0.266338 0.239314 0.242094 0.230844 0.231474 0.268449 0.234567 0.261594 0.271031 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 20 21 Br Br O O C C C C C C C C C C C C C C C C C 0.039860 0.039300 -0.186718 -0.147513 0.385075 0.427727 0.327675 -0.096856 -0.097575 -0.368553 -0.367287 -0.012791 -0.144516 -0.140103 0.281644 -0.005318 -0.004630 -0.051300 -0.000227 -0.001691 0.123795 0.00000 1.09106972e+00 -8.02730297e-02 2.04169852e+00 3.40918026e+02 2.08776998e+00 2.15982936e+02 2.95459257e+00 -1.38585795e+01 1.46910608e+02 -0.8510 -0.0004 0.0002 0.0003 3.1132 5.2011 22.2194 24.8466 47.9644 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 22.2058 24.8378 47.9583 58.3318 68.2828 76.8021 90.0411 114.7045 117.1354 174.2211 187.3823 193.9020 217.0724 223.3074 226.5136 273.4402 366.3368 392.6786 404.9022 438.2617 443.8576 504.9090 511.0916 542.9449 586.3292 604.9488 614.0953 624.2911 645.1817 701.4399 710.5460 730.8545 734.6615 764.8542 770.4941 789.1545 838.6190 851.2645 864.8854 868.7025 880.9557 890.0447 899.0348 908.4042 925.8289 976.1329 989.4403 997.8602 1013.3435 1022.3000 1042.2917 1053.1945 1060.2056 1088.6167 1139.2211 1175.9979 1179.4308 1196.8623 1199.4018 1212.1084 1277.3059 1288.5288 1310.6315 1337.1609 1363.5314 1369.3419 1388.9712 1434.4011 1435.3890 1450.3855 1493.9751 1519.5705 1534.2737 1581.3091 1587.1283 1591.5749 1612.8585 3126.9958 3130.4723 3142.6831 3152.3261 3167.9468 3168.1961 3171.6185 3224.0253 3238.0543 3266.1428 8.4402 8.0863 3.9405 5.0931 8.2577 8.7755 6.4394 12.6050 18.6461 5.8092 4.6391 6.9797 12.2175 10.2549 6.7617 6.8043 8.4941 7.4239 2.8629 6.0614 5.8337 5.1642 4.6971 6.1847 2.9350 5.7017 5.8814 5.1990 4.4127 1.8595 7.2893 5.7441 5.3180 1.2877 1.8218 8.1289 1.3661 1.2636 5.8874 6.5504 1.5624 1.3800 1.3960 4.7089 1.4545 1.4549 5.0218 1.3209 3.3253 2.0592 2.7236 2.4059 2.4056 1.6120 1.7048 1.0541 2.6534 1.8809 1.2059 1.5204 2.5511 7.4768 1.6871 2.2056 5.2545 2.6552 5.3113 3.1528 2.3612 5.1374 2.6769 7.9241 6.4802 9.6597 6.0597 8.0141 6.0159 1.0848 1.0875 1.0919 1.0965 1.0924 1.1003 1.0931 1.0922 1.0986 1.1088 0.0025 0.0029 0.0053 0.0102 0.0227 0.0305 0.0308 0.0977 0.1507 0.1039 0.0960 0.1546 0.3392 0.3013 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