Gaussian 09 GINC-KIMIK2032 CBGUSER 000272189 EM64L-G09RevD.01 14-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 304.0739999999998 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4s5;s4;s4;s7;s8s9;s2s3s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3199.inp" -scrdir="/scratch/" chk=000272189.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 79 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 5 11 30 11 5 6 7 8 6 11 20 21 9 12 10 13 10 14 15 16 22 17 23 18 24 19 25 18 26 19 27 28 29 1.9206 1.3667 0.9995 1.2103 1.5472 1.5138 1.506 1.503 1.5169 1.4976 1.0916 1.0951 1.4302 1.3837 1.4317 1.3834 1.4716 1.3856 1.3849 1.4088 1.0917 1.4101 1.0883 1.4079 1.0873 1.4083 1.0872 1.3933 1.0896 1.3925 1.0893 1.0895 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 5 5 6 6 7 1 1 1 4 6 4 4 5 5 20 4 4 9 4 4 10 7 7 10 8 8 9 2 2 3 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 2 4 4 4 4 4 5 5 5 5 5 6 6 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 30 7 8 7 8 8 4 6 11 11 11 20 21 20 21 21 9 12 12 10 13 13 10 14 14 9 15 15 3 5 5 16 22 22 17 23 23 18 24 24 19 25 25 18 26 26 19 27 27 16 28 28 17 29 29 112.1743 120.5486 122.047 122.82 123.2743 104.3155 120.4614 119.1576 111.2852 119.3061 118.5727 119.8535 119.8604 119.6971 118.6556 110.0754 109.3391 130.1639 120.4924 109.3166 130.3157 120.3543 108.402 120.7546 130.8185 108.4544 120.8548 130.663 120.4832 111.533 127.9789 118.4889 121.6297 119.8814 118.4939 121.8588 119.6459 118.3927 121.1297 120.4772 118.3793 121.159 120.4614 120.9968 119.0443 119.9589 121.0642 119.0251 119.9107 120.8588 119.2284 119.9122 120.8108 119.2279 119.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 30 30 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 1 1 11 11 1 1 4 4 6 6 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 7 7 14 14 7 7 10 10 8 8 9 9 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 12 12 26 26 13 13 27 27 2 2 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 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 3 5 1 11 1 11 20 21 20 21 9 12 9 12 9 12 10 13 10 13 10 13 20 21 20 21 2 3 2 3 2 3 10 14 10 14 16 22 16 22 9 15 9 15 17 23 17 23 8 15 8 15 18 24 18 24 19 25 19 25 18 26 18 26 19 27 19 27 16 28 16 28 17 29 17 29 14 28 14 28 15 29 15 29 0.6025 179.8597 -139.6259 4.7721 -4.5378 139.8602 141.5289 -0.272 0.7093 -141.0917 137.9186 -42.8718 -150.9073 28.3023 -3.9397 175.2698 -137.0382 44.3183 150.87 -27.7735 4.0954 -174.5481 -0.0967 139.5425 -141.099 -1.4598 50.2006 -130.6115 -97.2155 81.9724 -165.9408 13.2472 2.3898 -179.2403 -176.9092 1.4607 179.636 -0.3604 -1.2296 178.7741 -2.8038 178.918 175.9976 -2.2806 -179.2959 1.1336 2.1876 -177.383 0.2548 178.3061 -177.8942 0.1572 -0.6224 179.5844 177.3338 -2.4595 0.7514 -179.4574 -177.0953 2.6959 0.2212 -179.7945 -179.7823 0.2019 -0.6683 179.3048 178.9121 -1.1148 -0.3904 179.895 179.4043 -0.3104 0.7813 -179.6206 -179.0114 0.5867 0.6046 -179.6826 -179.3794 0.3333 -0.8432 179.5616 179.1839 -0.4113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 47082 LenC2= 8521 LenP2D= 28752. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 1.62D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.01065 0.01430 0.01548 0.01640 0.01716 0.01840 0.02030 0.02042 0.02082 0.02083 0.02089 0.02090 0.02131 0.02139 0.02141 0.02176 0.02180 0.02189 0.02203 0.02382 0.02786 0.03205 0.03526 0.04071 0.04362 0.05196 0.08054 0.11226 0.13694 0.15915 0.15998 0.15998 0.15999 0.16000 0.16000 0.16009 0.16069 0.16319 0.17426 0.19066 0.20878 0.21989 0.22016 0.22335 0.22748 0.22822 0.23529 0.24667 0.24710 0.25156 0.25911 0.26847 0.27279 0.29454 0.31169 0.33167 0.33974 0.34235 0.34610 0.34845 0.34864 0.34877 0.34888 0.35033 0.35096 0.35135 0.35237 0.35469 0.37269 0.39141 0.41489 0.41770 0.43353 0.43788 0.45294 0.45792 0.46944 0.47024 0.47630 0.48122 0.49592 0.52988 0.93312 RFO step: Lambda=-5.99154864D-07. 1 2 3 0.00166300 0.00000233 0.00000000 0.00000171 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D77 D78 D79 D80 D81 D82 D83 D84 3.76286 2.62094 1.88098 2.37089 3.02220 2.90828 2.85988 2.85136 2.85819 2.84433 2.06605 2.06905 2.70250 2.66145 2.70137 2.65784 2.78516 2.66298 2.66341 2.67976 2.06737 2.67889 2.06729 2.67370 2.07022 2.67353 2.07014 2.67568 2.07017 2.67619 2.07006 2.07045 2.07043 1.90585 2.10285 2.11942 2.16938 2.14973 1.82495 2.10728 2.07838 1.95190 2.06630 2.06638 2.03302 2.06650 2.04952 2.03144 2.00955 1.89925 2.28361 2.09985 1.90198 2.28034 2.10034 1.89706 2.10674 2.27794 1.89728 2.10567 2.27883 2.13912 1.97237 2.17128 2.07253 2.12153 2.08908 2.07512 2.11829 2.08977 2.07469 2.10824 2.10015 2.07454 2.10868 2.09988 2.11017 2.08457 2.08843 2.10724 2.08756 2.08839 2.10184 2.09231 2.08892 2.10298 2.09233 2.08780 0.01889 3.13087 -2.42045 0.10014 -0.07181 2.44878 2.51187 -0.00131 -0.00208 -2.51526 2.37824 -0.79751 -2.69321 0.41424 -0.08431 3.02313 -2.37179 0.80534 2.69923 -0.40683 0.08267 -3.02339 -0.05138 2.43324 -2.52402 -0.03939 0.80359 -2.36826 -1.76904 1.34230 -2.96148 0.14985 0.05602 -3.13733 -3.05565 0.03419 -3.13244 -0.00162 -0.02829 3.10253 -0.05176 3.14107 3.05860 -0.03175 3.12915 -0.01000 0.02649 -3.11266 -0.00281 3.08075 -3.08586 -0.00230 -0.01311 -3.13973 3.06398 -0.06264 0.01186 3.14016 -3.06583 0.06247 0.00235 3.13838 -3.12868 0.00735 -0.00224 3.14109 3.13695 -0.00290 -0.01293 -3.13839 3.11377 -0.01169 0.01246 3.14098 -3.11591 0.01260 0.01855 -3.13914 -3.11747 0.00802 -0.01750 3.13714 3.12236 -0.00619 0.00003 0.00033 0.00010 0.00013 0.00015 0.00000 0.00006 0.00003 -0.00003 0.00010 0.00001 0.00005 -0.00012 0.00004 -0.00012 0.00004 -0.00004 0.00006 0.00006 -0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00001 -0.00004 0.00002 0.00006 0.00001 0.00006 0.00001 0.00000 0.00000 -0.00006 -0.00001 0.00006 0.00001 0.00002 -0.00004 0.00006 0.00003 -0.00003 -0.00004 0.00000 0.00008 -0.00008 0.00011 -0.00008 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00007 0.00000 -0.00007 0.00001 0.00003 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00004 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00020 0.00002 0.00037 0.00137 -0.00013 0.00015 0.00010 -0.00001 -0.00003 0.00003 0.00006 -0.00012 0.00012 -0.00019 0.00009 -0.00011 0.00010 0.00010 -0.00003 -0.00003 -0.00004 0.00005 -0.00006 0.00007 -0.00005 0.00007 0.00015 0.00003 0.00015 0.00003 0.00003 0.00003 -0.00055 0.00017 -0.00049 0.00066 -0.00014 -0.00007 -0.00024 0.00009 0.00062 -0.00020 -0.00047 0.00002 -0.00022 -0.00016 -0.00036 0.00022 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0.00003 0.00000 0.00006 -0.00006 -0.00001 -0.00025 0.00046 0.00016 -0.00011 0.00035 -0.00036 0.00006 0.00005 0.00005 0.00017 0.00001 0.00008 -0.00011 0.00001 -0.00010 0.00002 0.00003 0.00004 0.00005 0.00005 -0.00002 0.00007 -0.00003 0.00006 -0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00010 0.00008 -0.00017 -0.00013 0.00025 -0.00003 0.00001 0.00021 0.00009 -0.00028 0.00007 0.00057 -0.00027 0.00132 -0.00040 -0.00083 -0.00003 -0.00002 0.00006 0.00000 -0.00002 0.00002 0.00004 -0.00006 0.00001 -0.00001 -0.00002 0.00003 -0.00024 -0.00004 0.00027 0.00001 0.00008 -0.00009 0.00000 0.00008 -0.00009 0.00004 0.00002 -0.00007 0.00003 0.00004 -0.00007 -0.00004 -0.00011 0.00015 -0.00002 -0.00014 0.00016 -0.00001 -0.00007 0.00008 -0.00003 -0.00009 0.00011 0.00008 0.00001 -0.00004 -0.00032 -0.00023 -0.00052 -0.00159 -0.00047 -0.00174 -0.00062 -0.00069 -0.00049 -0.00068 -0.00048 -0.00045 -0.00026 0.00045 0.00035 0.00042 0.00032 0.00034 0.00025 0.00044 0.00026 -0.00018 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0.00000 -0.00006 -0.00021 0.00031 -0.00009 0.00000 0.00009 -0.00009 0.00001 0.00016 -0.00017 0.00006 0.00006 -0.00012 0.00005 0.00007 -0.00013 0.00001 -0.00026 0.00025 -0.00003 -0.00025 0.00028 -0.00009 -0.00011 0.00020 -0.00007 -0.00014 0.00021 -0.00029 0.00014 0.00069 0.00094 -0.00009 0.00016 -0.00140 -0.00036 -0.00244 -0.00141 -0.00197 -0.00238 -0.00195 -0.00236 -0.00104 -0.00146 0.00143 0.00160 0.00201 0.00217 0.00095 0.00111 0.00120 0.00065 -0.00003 -0.00058 -0.00494 -0.00450 -0.00490 -0.00445 -0.00391 -0.00346 0.00077 -0.00010 0.00113 0.00026 0.00018 0.00051 -0.00027 0.00006 -0.00052 -0.00012 -0.00067 -0.00026 0.00001 -0.00024 0.00019 -0.00006 -0.00016 -0.00061 0.00081 0.00036 -0.00009 0.00030 -0.00116 -0.00077 0.00011 -0.00012 0.00061 0.00038 0.00012 0.00016 -0.00021 -0.00017 0.00002 -0.00009 0.00027 0.00016 -0.00006 0.00003 -0.00045 -0.00036 0.00010 -0.00002 0.00033 0.00021 0.00005 -0.00004 0.00001 -0.00008 -0.00017 -0.00005 -0.00006 0.00007 3.76280 2.62160 1.88115 2.37114 3.02393 2.90779 2.86009 2.85151 2.85823 2.84447 2.06608 2.06919 2.70227 2.66158 2.70109 2.65796 2.78508 2.66313 2.66356 2.67978 2.06733 2.67892 2.06731 2.67369 2.07026 2.67353 2.07019 2.67581 2.07021 2.67633 2.07009 2.07046 2.07044 1.90540 2.10310 2.11875 2.16991 2.14983 1.82485 2.10705 2.07869 1.95260 2.06582 2.06598 2.03361 2.06601 2.05068 2.03068 2.00894 1.89914 2.28369 2.09985 1.90195 2.28033 2.10038 1.89716 2.10675 2.27779 1.89732 2.10566 2.27877 2.13891 1.97268 2.17120 2.07253 2.12163 2.08898 2.07513 2.11845 2.08960 2.07475 2.10831 2.10003 2.07459 2.10876 2.09976 2.11018 2.08431 2.08868 2.10721 2.08731 2.08867 2.10175 2.09220 2.08912 2.10291 2.09219 2.08800 0.01860 3.13101 -2.41976 0.10108 -0.07190 2.44894 2.51047 -0.00167 -0.00452 -2.51667 2.37627 -0.79989 -2.69515 0.41188 -0.08536 3.02167 -2.37035 0.80693 2.70124 -0.40466 0.08362 -3.02228 -0.05018 2.43389 -2.52405 -0.03998 0.79865 -2.37276 -1.77393 1.33785 -2.96539 0.14639 0.05679 -3.13742 -3.05452 0.03445 -3.13226 -0.00110 -0.02857 3.10259 -0.05228 3.14095 3.05793 -0.03202 3.12916 -0.01024 0.02668 -3.11272 -0.00296 3.08014 -3.08504 -0.00194 -0.01320 -3.13943 3.06282 -0.06341 0.01197 3.14004 -3.06522 0.06285 0.00247 3.13854 -3.12889 0.00718 -0.00222 3.14100 3.13722 -0.00274 -0.01299 -3.13836 3.11332 -0.01206 0.01256 3.14095 -3.11558 0.01281 0.01860 -3.13919 -3.11747 0.00793 -0.01767 3.13709 3.12230 -0.00613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000043 0.008287 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.407267e-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 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 5 11 30 11 5 6 7 8 6 11 20 21 9 12 10 13 10 14 15 16 22 17 23 18 24 19 25 18 26 19 27 28 29 1.9912 1.3869 0.9954 1.2546 1.5993 1.539 1.5134 1.5089 1.5125 1.5052 1.0933 1.0949 1.4301 1.4084 1.4295 1.4065 1.4738 1.4092 1.4094 1.4181 1.094 1.4176 1.094 1.4149 1.0955 1.4148 1.0955 1.4159 1.0955 1.4162 1.0954 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 5 5 6 6 7 1 1 1 4 6 4 4 5 5 20 4 4 9 4 4 10 7 7 10 8 8 9 2 2 3 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 2 4 4 4 4 4 5 5 5 5 5 6 6 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 30 7 8 7 8 8 4 6 11 11 11 20 21 20 21 21 9 12 12 10 13 13 10 14 14 9 15 15 3 5 5 16 22 22 17 23 23 18 24 24 19 25 25 18 26 26 19 27 27 16 28 28 17 29 29 109.1973 120.4842 121.4338 124.2964 123.1703 104.562 120.738 119.0823 111.8356 118.3903 118.3946 116.4833 118.4018 117.4287 116.3927 115.1386 108.8187 130.841 120.3126 108.9752 130.654 120.3408 108.6938 120.7076 130.5164 108.7061 120.6459 130.5673 122.5624 113.0087 124.4053 118.7471 121.5549 119.6952 118.8957 121.3693 119.7349 118.8711 120.7935 120.3299 118.8624 120.8186 120.3145 120.9036 119.4373 119.6583 120.7358 119.6083 119.6558 120.4268 119.8803 119.6865 120.4921 119.8817 119.622 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 30 30 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 1 1 11 11 1 1 4 4 6 6 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 7 7 14 14 7 7 10 10 8 8 9 9 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 12 12 26 26 13 13 27 2 2 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 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 3 5 1 11 1 11 20 21 20 21 9 12 9 12 9 12 10 13 10 13 10 13 20 21 20 21 2 3 2 3 2 3 10 14 10 14 16 22 16 22 9 15 9 15 17 23 17 23 8 15 8 15 18 24 18 24 19 25 19 25 18 26 18 26 19 27 19 27 16 28 16 28 17 29 17 29 14 28 14 28 15 29 15 1.0825 179.3854 -138.6818 5.7376 -4.1146 140.3048 143.9197 -0.075 -0.1191 -144.1138 136.2629 -45.6937 -154.3093 23.7341 -4.8308 173.2126 -135.8935 46.1423 154.6546 -23.3096 4.7366 -173.2276 -2.9439 139.4147 -144.6157 -2.2571 46.0424 -135.6912 -101.3584 76.908 -169.6805 8.5859 3.2096 -179.7557 -175.0759 1.9588 -179.4757 -0.0926 -1.6211 177.762 -2.9655 179.9702 175.245 -1.8193 179.287 -0.5731 1.5178 -178.3424 -0.1607 176.514 -176.8066 -0.1319 -0.7509 -179.8932 175.5534 -3.589 0.6794 179.9179 -175.6592 3.5793 0.1344 179.816 -179.2604 0.4212 -0.1283 179.9713 179.7342 -0.1662 -0.7407 -179.8164 178.4057 -0.67 0.7139 179.9646 -178.5285 0.7222 1.0628 -179.8597 -178.6181 0.4593 -1.0026 179.7448 178.8978 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.0739999999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4s5;s4;s4;s7;s8s9;s2s3s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029367 0.000000 3.869948 2.238558 0.000000 3.015828 3.386182 3.371831 0.000000 1.920571 2.369265 2.436912 1.547188 0.000000 2.971265 3.755154 3.003182 1.513823 1.516905 0.000000 4.300440 3.638330 3.533975 1.505989 2.651486 2.651598 0.000000 3.342207 4.375865 4.811378 1.503045 2.668486 2.654718 2.376243 0.000000 5.033195 4.574275 4.892731 2.395807 3.730443 3.778941 1.430167 2.355647 0.000000 4.558941 4.956011 5.525602 2.394278 3.737000 3.780884 2.353632 1.431703 1.471552 0.000000 2.831909 1.366748 1.210310 2.627735 1.497620 2.591699 3.047626 3.917284 4.272148 4.689364 0.000000 5.147220 3.769313 3.148843 2.621208 3.312333 3.275568 1.383710 3.739272 2.443020 3.666030 3.119883 0.000000 3.305342 5.190759 5.724399 2.619831 3.348934 3.282718 3.739252 1.383390 3.666122 2.442401 4.770050 5.078573 0.000000 6.322302 5.413654 5.709147 3.711731 4.960191 5.017509 2.447837 3.715068 1.385594 2.598258 5.239062 2.840996 4.973280 0.000000 5.461822 6.116075 6.877050 3.709848 4.971415 5.021906 3.711940 2.449830 2.596053 1.384939 5.981669 4.972283 2.841479 3.279706 0.000000 6.420352 4.754524 4.312022 3.856264 4.656608 4.652045 2.399826 4.709782 2.781540 4.231373 4.353314 1.408834 6.088658 2.436347 5.347234 0.000000 4.471123 6.312234 7.046570 3.855073 4.689720 4.661714 4.708824 2.400668 4.230040 2.779989 6.051333 6.088694 1.410056 5.346953 2.435442 6.908541 0.000000 6.914927 5.475361 5.450204 4.273697 5.325892 5.361044 2.786459 4.701333 2.399455 3.825189 5.255813 2.438805 6.046871 1.407922 4.663945 1.393275 6.601619 0.000000 5.406663 6.703421 7.534511 4.272566 5.348440 5.369601 4.699885 2.788668 3.824072 2.399091 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0.04137 0.14211 0.12294 -0.23355 0.00704 0.06572 -0.14932 -0.14905 0.02505 -0.21780 0.11350 0.01014 0.01820 -0.28851 0.02643 -0.24975 0.06681 0.07006 -0.06007 0.46261 -0.07844 -0.46493 -0.00029 -0.02856 -0.03787 -0.06259 -0.03298 0.00804 0.05677 -0.13778 0.00000 0.19511 0.07348 -0.14853 0.08008 0.01963 -1.10407 -0.75066 -0.34055 0.24267 1.12471 -0.29791 0.70420 0.38110 -0.00325 -0.52207 -0.21979 -0.78477 -0.11164 -0.01818 0.28734 -0.47575 0.16715 -0.39461 -0.04774 0.30326 0.32383 0.39336 -0.12775 0.08154 -0.16751 0.03006 0.41113 0.14966 -0.23541 -0.05839 -0.11825 0.03463 -0.00283 -0.02334 -0.01247 0.35227 0.52418 -0.11354 -0.02420 0.01852 0.00004 0.03401 -0.05715 0.01894 -0.00598 -0.06754 0.00063 0.00941 -0.00956 -0.00487 0.01043 -0.00775 -0.00176 -0.00076 0.01684 -0.00341 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.21407 0.78589 1.34390 1.02389 1.29766 0.48174 0.25007 0.44510 0.02383 0.01607 0.03039 1.13231 0.85939 0.95188 0.88147 1.16133 1.24694 1.05679 0.36596 0.47638 0.24887 1.13245 0.85919 0.97311 0.84403 1.10758 1.04077 1.26120 0.24697 0.34614 0.39567 1.17423 0.81377 0.73255 0.52770 0.87353 0.87462 0.88667 0.10549 0.05146 0.07486 1.17432 0.81396 0.72392 0.66494 0.87949 0.81496 0.90017 0.16776 0.04764 0.08781 1.17419 0.81424 0.73437 0.58648 0.92885 0.92686 0.84035 0.20437 0.22208 0.07791 1.17432 0.81368 0.75151 0.46956 0.93116 0.88302 0.80222 -0.16411 -0.11873 0.15357 1.17432 0.81368 0.75358 0.43910 0.87952 0.93252 0.80261 -0.14881 -0.17767 0.15359 1.17432 0.81367 0.75512 0.42339 0.89895 0.93450 0.79154 -0.04951 -0.09699 0.18284 1.17432 0.81368 0.75551 0.42277 0.93154 0.90090 0.79188 -0.08632 -0.06009 0.18449 1.17455 0.81384 0.80959 0.16420 0.90209 0.76259 0.81139 0.12406 0.15356 0.06551 1.17431 0.81394 0.74895 0.57701 0.93930 0.92534 0.78337 0.17179 0.08974 0.24258 1.17433 0.81392 0.75203 0.56041 0.91910 0.93842 0.78296 0.12529 0.16462 0.23801 1.17432 0.81400 0.74972 0.54830 0.93028 0.92561 0.78562 0.19752 0.04856 0.23853 1.17432 0.81400 0.74960 0.54798 0.92226 0.93363 0.78618 0.05229 0.19751 0.23526 1.17437 0.81410 0.75421 0.52316 0.92490 0.92071 0.77671 0.11081 0.05438 0.22295 1.17438 0.81410 0.75528 0.51570 0.91584 0.92806 0.77847 0.05647 0.10709 0.21469 1.17439 0.81410 0.75537 0.51585 0.90583 0.93888 0.77475 -0.02145 0.16085 0.22094 1.17439 0.81410 0.75557 0.51632 0.93536 0.90875 0.77490 0.16258 -0.02298 0.22369 0.51013 0.20924 0.50718 0.21271 0.51483 0.19851 0.51804 0.21342 0.51986 0.22838 0.51988 0.22867 0.51864 0.24820 0.51877 0.25041 0.51886 0.24885 0.51884 0.24886 0.46780 0.14336 -0.8566 -0.9684 0.0449 1.2937 -110.1180 -109.3519 -118.1288 -3.5319 2.9276 -5.2021 2.4149 3.1810 -5.5959 -3.5319 2.9276 -5.2021 -59.8819 -104.6163 -22.3692 -20.7584 -35.5795 35.4056 18.9582 -19.3778 -6.7543 9.6010 -2930.6212 -2761.9242 -470.8972 -80.3195 69.2118 -93.0790 -104.5411 12.9494 -88.3359 -945.8131 -543.6242 -600.0326 -13.6110 -22.3844 8.2113 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 0 304.0739999999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4s5;s4;s4;s7;s8s9;s2s3s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.089134 0.000000 3.994548 2.317491 0.000000 3.126972 3.492816 3.352428 0.000000 1.991219 2.412682 2.444098 1.599281 0.000000 3.029908 3.794182 2.953387 1.538993 1.512489 0.000000 4.409028 3.753623 3.493277 1.513385 2.702537 2.698814 0.000000 3.431885 4.488494 4.806516 1.508873 2.711336 2.680714 2.390670 0.000000 5.113598 4.678344 4.853780 2.394122 3.766913 3.824529 1.430102 2.359470 0.000000 4.629584 5.062968 5.502910 2.392253 3.771205 3.816124 2.359770 1.429504 1.473843 0.000000 2.908600 1.386941 1.254619 2.666888 1.505157 2.591966 3.085557 3.956724 4.295994 4.716347 0.000000 5.294689 3.913874 3.116926 2.657366 3.393825 3.342465 1.408378 3.778310 2.462082 3.693105 3.193377 0.000000 3.397944 5.322048 5.755944 2.649531 3.406676 3.308764 3.776246 1.406470 3.691270 2.460258 4.834361 5.139557 0.000000 6.425125 5.537912 5.686804 3.734923 5.021288 5.089931 2.467640 3.739989 1.409190 2.618520 5.285201 2.860851 5.015838 0.000000 5.541703 6.251771 6.886293 3.732110 5.028688 5.075193 3.740650 2.466560 2.619260 1.409418 6.036208 5.017954 2.858655 3.305948 0.000000 6.568479 4.906248 4.296406 3.897481 4.742477 4.731331 2.432181 4.752988 2.812418 4.264943 4.431411 1.418068 6.152350 2.456773 5.393998 0.000000 4.558949 6.461980 7.088770 3.891596 4.756201 4.698636 4.753431 2.432009 4.266280 2.813785 6.126598 6.154576 1.417608 5.395107 2.457735 6.976254 0.000000 7.049141 5.623303 5.444912 4.315562 5.410507 5.451265 2.822694 4.741199 2.431671 3.854894 5.328982 2.465394 6.104826 1.414859 4.698283 1.415910 6.661131 0.000000 5.499385 6.858390 7.571044 4.310185 5.421270 5.425497 4.740977 2.821055 3.855228 2.431684 6.632128 6.106234 2.463180 4.698261 1.414773 6.659756 1.416181 6.071501 0.000000 3.082389 4.622740 3.908096 2.250438 2.237497 1.093305 3.576127 2.866235 4.495269 4.169100 3.500444 4.354843 3.019485 5.821090 5.247626 5.707805 4.381996 6.325810 5.325143 0.000000 3.922476 4.092480 2.599710 2.273824 2.226811 1.094896 2.926656 3.580349 4.221435 4.520636 2.736944 3.103178 4.331144 5.313152 5.838497 4.468898 5.687829 5.405656 6.322913 1.846931 0.000000 5.252337 3.740968 2.345811 2.978187 3.283969 3.158696 2.189292 4.342402 3.463799 4.545998 2.812116 1.094006 5.605184 3.954554 5.922779 2.178262 6.765496 3.450974 6.899765 4.209494 2.628236 0.000000 2.942734 5.363917 5.676492 2.966457 3.291836 3.115563 4.337417 2.185585 4.542347 3.460878 4.785974 5.602296 1.093963 5.919354 3.952447 6.761373 2.178240 6.896868 3.449692 2.540574 4.164335 5.876996 0.000000 7.126572 6.403298 6.737287 4.575827 5.902987 5.990370 3.464599 4.269489 2.183263 2.933734 6.255728 3.956259 5.388046 1.095513 3.133559 3.450030 5.486447 2.183438 4.538535 6.627322 6.298193 5.049841 6.386958 0.000000 6.516673 6.904088 7.569828 4.574606 5.908976 5.980736 4.271141 3.463805 2.935304 2.183699 6.771882 5.391046 3.954036 3.134485 1.095471 5.486076 3.450662 4.539218 2.183162 6.238122 6.655004 6.390752 5.047752 2.608026 0.000000 7.361760 5.419491 4.569061 4.816774 5.487069 5.453798 3.424627 5.790542 3.907785 5.358265 4.950751 2.176693 7.183327 3.445266 6.482062 1.095489 8.051490 2.177145 7.752739 6.459659 5.013564 2.498437 7.734204 4.349691 6.534920 0.000000 4.994642 7.243559 7.901665 4.810900 5.502193 5.417719 5.791200 3.424942 5.359716 3.909127 6.920906 7.185855 2.178082 6.483313 3.445923 8.051885 1.095428 7.754391 2.177312 4.924781 6.429477 7.738734 2.501419 6.535331 4.349845 9.120890 0.000000 8.107135 6.531310 6.372996 5.409780 6.486258 6.534431 3.918244 5.773663 3.427158 4.778389 6.320983 3.452800 7.111724 2.178713 5.442515 2.177568 7.565977 1.095634 6.847253 7.407896 6.441000 4.346954 7.943054 2.513930 5.093580 2.500615 8.654209 0.000000 6.451407 7.858779 8.655076 5.404476 6.497263 6.507779 5.773700 3.916589 4.779016 3.427229 7.698721 7.113396 3.450684 5.442918 2.178645 7.564860 2.177109 6.847579 1.095626 6.358266 7.404027 7.945957 4.346107 5.093426 2.513594 8.652841 2.499735 7.524779 0.000000 4.012308 0.995371 2.392456 4.305104 3.272506 4.531525 4.340347 5.389628 5.297580 5.862847 1.955061 4.199126 6.290092 5.983870 7.069019 5.035289 7.426951 5.855683 7.762538 5.418079 4.638414 3.901095 6.339755 6.872700 7.644319 5.363272 8.228271 6.670074 8.756109 0.000000 0.3891693 0.3062129 0.1902870 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 9180 NPrTT= 47082 LenC2= 8504 LenP2D= 28606. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 1.78D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -778.805093608411 -778.798069528587 0.007024079824 -778.980366686815 -0.182297158229 -778.444393404713 0.535973282103 -779.053717889590 -0.609324484877 -779.102599217033 -0.048881327444 -779.103608016883 -0.001008799850 -779.103632795258 -0.000024778375 -779.103641078723 -0.000008283465 -779.103643877797 -0.000002799075 -779.103643920905 -0.000000043108 -779.103643936448 -0.000000015543 -779.103643937676 -0.000000001227 -779.103643937881 -0.000000000206 -779.103643937952 -0.000000000071 -779.103643937937 0.000000000015 -779.103643938 16 7.672977076199e+02 -4.457539269530e+03 1.587215479111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 939524096 MDV= 679640588 LenX= 679640588 LenY= 679594778 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.37008470e-01 -3.80997729e-01 1.76688167e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 8 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 -0.005197753 0.021841069 0.010466325 -0.005229143 0.000234389 0.028761951 0.048633509 -0.018070895 -0.044428221 -0.014236554 -0.014264020 -0.000569943 0.009910552 -0.002947172 -0.013173553 0.009402929 0.006710237 -0.012594781 -0.012642741 0.006544409 0.003073026 0.006585760 -0.012834545 0.001220301 0.000303598 0.018134703 -0.002457137 0.018781095 0.000828560 -0.003475615 -0.032624073 0.012036233 0.027076359 0.013394525 -0.001628031 -0.003493966 -0.004208993 0.010584844 -0.002755693 -0.002117541 -0.009916173 0.002518692 -0.010517154 -0.001890918 0.002809885 0.012902862 -0.001110170 -0.003867294 -0.000441568 0.013629481 -0.003864573 -0.008393689 -0.010938487 0.004805714 -0.010300546 -0.009358663 0.005316643 -0.004709295 0.002736439 0.004593495 0.002589919 -0.003699005 0.004716133 0.001580796 -0.000385430 -0.001247703 0.001229590 0.002942230 -0.000912990 -0.004586829 -0.002646448 0.001412993 -0.002579515 -0.004686317 0.001352662 0.002939002 -0.002811718 -0.000552422 -0.003006589 0.003124650 -0.000399730 0.000428434 -0.004316387 0.000540162 -0.004333015 0.000507628 0.000797650 -0.003557571 0.001649506 -0.005668370 0.048633509 0.011474683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.114255733809 -779.114561604495 -0.000305870686 -779.114558939748 0.000002664747 -779.114564078933 -0.000005139185 -779.114564641179 -0.000000562245 -779.114564874782 -0.000000233604 -779.114564890366 -0.000000015584 -779.114564890704 -0.000000000337 -779.114564890908 -0.000000000204 -779.114564890927 -0.000000000019 -779.114564890918 0.000000000009 -779.114564891 11 7.664522137938e+02 -4.426531452510e+03 1.572222093245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 939524096 MDV= 679640588 LenX= 679640588 LenY= 679594778 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= 22791 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825560 -18.784431 -10.060146 -9.996011 -9.961269 -9.933633 -9.922829 -9.922579 -9.918955 -9.918762 -9.912856 -9.912477 -9.912232 -9.911927 -9.911903 -9.911348 -9.910752 -9.910044 -1.036092 -0.954080 -0.845778 -0.801663 -0.773640 -0.742556 -0.721326 -0.691931 -0.680618 -0.654215 -0.643417 -0.603094 -0.573894 -0.540830 -0.536315 -0.525813 -0.520787 -0.485029 -0.465294 -0.449980 -0.437636 -0.430378 -0.421582 -0.410205 -0.398304 -0.396928 -0.386048 -0.380250 -0.376577 -0.368972 -0.360303 -0.345570 -0.338948 -0.322329 -0.318499 -0.315375 -0.309338 -0.301984 -0.298344 -0.287070 -0.267855 -0.259490 -0.245697 -0.243310 -0.229977 -0.220243 -0.201558 -0.093659 -0.077624 -0.062654 -0.034719 -0.030192 -0.004892 0.016230 0.044666 0.054004 0.055845 0.062349 0.089261 0.095019 0.096491 0.105093 0.118853 0.124389 0.126563 0.127597 0.130599 0.142351 0.150194 0.152124 0.167525 0.170694 0.179497 0.188594 0.204756 0.211015 0.219442 0.224707 0.234240 0.239126 0.243409 0.251039 0.264954 0.270663 0.274429 0.279972 0.288059 0.298430 0.305450 0.311511 0.320993 0.323293 0.335068 0.343183 0.346419 0.351522 0.359401 0.363171 0.366181 0.369715 0.370464 0.377116 0.384578 0.389633 0.395798 0.400576 0.406156 0.413594 0.415131 0.420118 0.431584 0.434529 0.445734 0.450823 0.456340 0.459047 0.471256 0.475200 0.486916 0.488990 0.498285 0.519184 0.527702 0.536555 0.541526 0.562081 0.582146 0.588396 0.593336 0.599493 0.603369 0.612667 0.626614 0.643252 0.664291 0.690072 0.693275 0.696156 0.701898 0.758792 0.788629 0.811505 0.817211 0.822823 0.830106 0.841627 0.878399 0.910293 0.911475 0.941313 0.946032 0.956932 0.971245 0.975381 0.990060 0.996162 1.017488 1.023903 1.056296 1.112252 1.126459 1.153419 1.165616 1.192454 1.197573 1.207132 1.238743 1.245679 1.266650 1.273907 1.354423 1.370226 1.458478 1.478459 1.669549 1.722298 7.552557 22.258231 22.407299 22.445824 22.508302 22.561530 22.578899 22.591767 22.607222 22.620726 22.655559 22.682600 22.709649 22.733820 22.738085 22.791864 22.809708 41.466328 41.533460 29.115420 29.116689 15.956964 15.958236 15.956097 15.955132 15.952352 15.952354 15.952509 15.951307 15.953917 15.955568 15.955209 15.954747 15.955290 15.956020 15.955710 15.953986 2.506944 2.844554 1.422523 1.430438 1.493408 0.877209 1.414076 1.592880 1.627899 1.672528 1.716037 1.527590 1.538728 1.620237 1.514822 1.416936 1.481641 1.201733 1.178652 1.420029 1.627154 1.917727 1.360319 1.487584 1.282402 1.340660 1.438651 1.433969 1.325620 1.158854 1.400740 1.880918 1.306921 1.155354 1.289788 1.407626 1.211467 1.595318 1.482417 2.144159 1.267635 1.337975 0.987752 1.697935 1.163383 1.275687 1.241719 1.919283 1.522052 1.389103 1.476305 1.738380 1.507835 1.266142 0.609111 0.451946 0.614928 1.414742 1.485126 1.281237 1.339838 1.398414 1.444768 1.218749 1.293409 1.539832 1.539858 1.410265 1.173865 1.516040 1.802605 1.280358 1.639777 1.330506 1.521827 1.175832 1.377415 1.152525 1.442703 1.455634 1.388057 1.687164 1.510782 1.328179 1.468914 1.445082 1.488752 1.794198 1.730682 1.354413 1.941272 1.372728 1.334277 2.281028 1.707042 1.657457 1.901279 1.742905 2.143585 1.660314 2.058123 1.699916 1.740758 1.604080 1.800948 1.837488 1.631277 1.771923 2.081830 1.778528 1.635068 2.107796 1.791129 1.864086 1.737325 2.030338 2.486312 1.838950 1.527113 1.968298 1.901963 1.760930 1.782656 1.761471 1.781954 1.807876 2.105503 2.182939 1.809306 2.564412 2.945483 2.448224 2.855496 3.443885 1.949296 2.239002 2.482241 2.580008 2.707278 2.527265 2.828049 2.642113 2.363061 2.483053 2.305384 2.666583 2.609857 2.895592 2.887095 2.906599 2.829145 2.902707 2.880662 2.872153 2.854158 2.905653 2.880784 2.885482 2.939611 2.791779 2.667421 2.570093 2.581191 2.850066 2.794822 2.776424 2.886414 2.849220 3.167691 2.884369 2.880269 3.263363 2.920010 2.904384 4.932122 5.178904 3.389890 57.413154 57.405976 57.406830 57.411763 57.395100 57.406151 57.401636 57.376067 57.405554 57.413045 57.407662 57.407523 57.392853 57.395028 57.383616 57.381907 105.851493 105.840900 7.664522137938D+02 PT2823.100S 2018-03-14T22:53:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O 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 0.087384 -0.381337 -0.207110 -0.114883 -0.274962 -0.509694 0.303809 0.377563 0.172180 0.171318 0.218625 -0.466324 -0.469074 -0.412442 -0.413033 -0.276301 -0.260081 -0.239522 -0.242679 0.280631 0.280105 0.286667 0.268538 0.251760 0.251453 0.233163 0.230819 0.232287 0.232299 0.388841 0.00000 -9.93363 -9.92283 -9.92258 -9.91896 -9.91876 -9.91286 -9.91248 -9.91223 -9.91193 -9.91190 -9.91135 -9.91075 -9.91004 -1.03609 -0.95408 -0.84578 -0.80166 -0.77364 -0.74256 -0.72133 -0.69193 -0.68062 -0.65422 -0.64342 -0.60309 -0.57389 -0.54083 -0.53631 -0.52581 -0.52079 -0.48503 -0.46529 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0.75879 0.78863 0.81151 0.81721 0.82282 0.83011 0.84163 0.87840 0.91029 0.91148 0.94131 0.94603 0.95693 0.97125 0.97538 0.99006 0.99616 1.01749 1.02390 1.05630 1.11225 1.12646 1.15342 1.16562 1.19245 1.19757 1.20713 1.23874 1.24568 1.26665 1.27391 1.35442 1.37023 1.45848 1.47846 1.66955 1.72230 7.55256 22.25823 22.40730 22.44582 22.50830 22.56153 22.57890 22.59177 22.60722 22.62073 22.65556 22.68260 22.70965 22.73382 22.73808 22.79186 22.80971 41.46633 41.53346 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 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.21584 0.78058 1.34044 1.01818 1.29173 0.49679 0.26890 0.45750 0.02471 0.01534 0.03045 1.13237 0.85933 0.95699 0.89066 1.14796 1.24538 1.05174 0.35244 0.47214 0.26472 1.13254 0.85913 0.97607 0.86671 1.10567 1.04119 1.22535 0.28649 0.35692 0.39140 1.17431 0.81379 0.73050 0.56651 0.86113 0.86248 0.87569 0.10500 0.03991 0.09612 1.17445 0.81394 0.72645 0.68140 0.85979 0.78609 0.89464 0.15702 0.08085 0.07239 1.17423 0.81421 0.73673 0.59936 0.92723 0.91647 0.83992 0.21192 0.21833 0.07138 1.17434 0.81372 0.74937 0.49367 0.92326 0.87645 0.80296 -0.15404 -0.12683 0.14939 1.17434 0.81372 0.75198 0.46218 0.87428 0.92637 0.80211 -0.14586 -0.16946 0.15365 1.17434 0.81370 0.75327 0.44881 0.89635 0.92611 0.79005 -0.05278 -0.09572 0.18208 1.17434 0.81371 0.75381 0.44639 0.92393 0.89902 0.78946 -0.08816 -0.05873 0.18477 1.17464 0.81388 0.80912 0.20086 0.88156 0.75504 0.79858 0.12063 0.15077 0.05867 1.17435 0.81396 0.74982 0.58285 0.92913 0.91638 0.78049 0.17577 0.08158 0.24519 1.17436 0.81395 0.75171 0.56905 0.91307 0.92859 0.77943 0.11385 0.16140 0.24237 1.17435 0.81402 0.74950 0.55823 0.92361 0.91462 0.78279 0.18974 0.05057 0.24093 1.17435 0.81403 0.74952 0.55742 0.91217 0.92719 0.78184 0.05196 0.18840 0.23932 1.17441 0.81412 0.75420 0.53526 0.91368 0.91521 0.77429 0.10962 0.05317 0.22363 1.17441 0.81413 0.75512 0.52920 0.91158 0.91794 0.77399 0.05402 0.10683 0.21859 1.17442 0.81413 0.75537 0.52800 0.89606 0.93380 0.77142 -0.01212 0.15468 0.22090 1.17442 0.81413 0.75557 0.52805 0.93154 0.89911 0.77009 0.15632 -0.01624 0.22547 0.50929 0.20826 0.50600 0.20587 0.51266 0.20077 0.51551 0.22384 0.51621 0.23851 0.51618 0.23889 0.51575 0.25493 0.51570 0.25648 0.51581 0.25494 0.51576 0.25506 0.47176 0.13936 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O 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 0.059534 -0.373737 -0.241479 -0.125446 -0.247023 -0.509792 0.297712 0.356690 0.163777 0.161453 0.236251 -0.449527 -0.447786 -0.398370 -0.396200 -0.267606 -0.255819 -0.236655 -0.238454 0.282444 0.288132 0.286576 0.260654 0.245286 0.244933 0.229315 0.227818 0.229251 0.229189 0.388879 0.00000 -3.31980310e-01 -4.11168568e-01 -2.48939596e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8438 -1.0451 -0.0633 1.3447 -109.0179 -109.6773 -119.3165 -3.5321 2.9207 -5.6616 3.6527 2.9933 -6.6459 -3.5321 2.9207 -5.6616 -58.3468 -112.3168 -26.5790 -21.5159 -34.4542 34.6328 17.6759 -21.3741 -9.5982 10.3649 -2944.8183 -2854.2360 -497.5238 -80.2627 73.8543 -105.6629 -119.7730 1.6413 -100.9667 -972.1075 -560.4644 -621.4635 -20.1313 -28.0996 4.5518 0 -779.1145649 3.95E-9 8.02E-5 2.7156569,2.2254102,-4.9410671,-2.6260518,2.1714709,-4.209282 C01 [X(C16H11Br1O2)] -0.3319803 -0.4111686 -0.024894 @ 0.000013314 0.000015090 0.000036788 -0.000073894 0.000053623 0.000322510 0.000120885 -0.000031747 -0.000051608 -0.000052083 -0.000101581 -0.000087510 0.000071874 0.000150376 -0.000073846 -0.000170640 0.000167944 0.000239924 -0.000130872 -0.000120338 0.000066618 -0.000085616 -0.000155180 0.000065421 0.000085515 0.000164899 -0.000009674 0.000149180 0.000078503 -0.000051183 -0.000063309 -0.000055587 -0.000247240 0.000022966 -0.000009459 -0.000055963 -0.000015756 0.000024533 -0.000044971 0.000030957 -0.000050016 0.000002871 -0.000047707 0.000034527 0.000017020 0.000016168 0.000021657 -0.000018176 0.000011621 0.000017107 -0.000006992 -0.000063362 -0.000018214 0.000014284 -0.000010886 -0.000058053 0.000029604 0.000052245 -0.000045492 -0.000148601 0.000042056 -0.000034123 -0.000003621 0.000006973 -0.000028680 -0.000001508 -0.000015963 0.000016653 0.000013094 -0.000007665 -0.000020149 -0.000001297 -0.000019808 -0.000009029 0.000002548 0.000026095 0.000025610 -0.000014480 0.000029140 0.000027200 -0.000006704 -0.000022120 0.000002536 0.000004684 0.000002787 -0.000025683 0.000011678 0.000097907 -0.000036928 -0.000003670 304.0739999999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4s5;s4;s4;s7;s8s9;s2s3s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000272189 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H11BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.0739999999998 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4s5;s4;s4;s7;s8s9;s2s3s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3803.inp" -scrdir="/scratch/" chk=000272189-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 000272189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 79 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000319 0.000089 0.015011 0.005494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.039903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.7426165257 213 495 213 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.0739999999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4s5;s4;s4;s7;s8s9;s2s3s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.089134 0.000000 3.994548 2.317490 0.000000 3.126972 3.492816 3.352429 0.000000 1.991218 2.412682 2.444099 1.599281 0.000000 3.029907 3.794182 2.953387 1.538993 1.512489 0.000000 4.409027 3.753622 3.493277 1.513385 2.702537 2.698814 0.000000 3.431885 4.488493 4.806516 1.508873 2.711335 2.680713 2.390670 0.000000 5.113598 4.678343 4.853780 2.394123 3.766913 3.824529 1.430101 2.359471 0.000000 4.629584 5.062968 5.502910 2.392253 3.771205 3.816124 2.359769 1.429505 1.473843 0.000000 2.908600 1.386941 1.254619 2.666888 1.505157 2.591966 3.085556 3.956724 4.295993 4.716347 0.000000 5.294688 3.913873 3.116926 2.657366 3.393824 3.342464 1.408378 3.778309 2.462081 3.693105 3.193376 0.000000 3.397944 5.322048 5.755944 2.649531 3.406676 3.308763 3.776246 1.406470 3.691271 2.460259 4.834361 5.139557 0.000000 6.425125 5.537911 5.686804 3.734923 5.021288 5.089930 2.467640 3.739989 1.409190 2.618519 5.285200 2.860851 5.015839 0.000000 5.541703 6.251770 6.886294 3.732110 5.028688 5.075193 3.740650 2.466561 2.619261 1.409418 6.036208 5.017954 2.858655 3.305948 0.000000 6.568479 4.906247 4.296405 3.897481 4.742477 4.731331 2.432181 4.752988 2.812418 4.264943 4.431410 1.418069 6.152350 2.456773 5.393999 0.000000 4.558949 6.461979 7.088771 3.891595 4.756200 4.698636 4.753431 2.432009 4.266280 2.813785 6.126598 6.154575 1.417608 5.395106 2.457734 6.976254 0.000000 7.049140 5.623302 5.444912 4.315562 5.410507 5.451265 2.822694 4.741199 2.431670 3.854893 5.328982 2.465394 6.104826 1.414859 4.698284 1.415909 6.661130 0.000000 5.499385 6.858390 7.571044 4.310185 5.421270 5.425497 4.740977 2.821056 3.855229 2.431684 6.632128 6.106234 2.463181 4.698261 1.414773 6.659756 1.416181 6.071501 0.000000 3.082389 4.622740 3.908096 2.250437 2.237497 1.093305 3.576127 2.866234 4.495269 4.169100 3.500444 4.354842 3.019485 5.821089 5.247626 5.707804 4.381997 6.325809 5.325143 0.000000 3.922476 4.092480 2.599711 2.273825 2.226812 1.094897 2.926656 3.580349 4.221434 4.520636 2.736944 3.103177 4.331144 5.313152 5.838497 4.468898 5.687829 5.405656 6.322912 1.846931 0.000000 5.252337 3.740967 2.345811 2.978188 3.283969 3.158696 2.189292 4.342402 3.463799 4.545998 2.812116 1.094006 5.605184 3.954554 5.922779 2.178262 6.765496 3.450973 6.899765 4.209494 2.628236 0.000000 2.942734 5.363917 5.676492 2.966456 3.291836 3.115563 4.337417 2.185585 4.542348 3.460879 4.785974 5.602295 1.093963 5.919354 3.952447 6.761373 2.178241 6.896868 3.449693 2.540574 4.164334 5.876997 0.000000 7.126572 6.403297 6.737287 4.575827 5.902987 5.990370 3.464599 4.269489 2.183263 2.933734 6.255727 3.956258 5.388046 1.095514 3.133560 3.450030 5.486447 2.183438 4.538535 6.627322 6.298193 5.049840 6.386959 0.000000 6.516672 6.904087 7.569828 4.574605 5.908976 5.980735 4.271140 3.463805 2.935304 2.183698 6.771882 5.391045 3.954036 3.134485 1.095471 5.486076 3.450661 4.539218 2.183162 6.238122 6.655003 6.390752 5.047752 2.608026 0.000000 7.361760 5.419490 4.569061 4.816775 5.487069 5.453799 3.424627 5.790543 3.907785 5.358265 4.950751 2.176694 7.183327 3.445267 6.482063 1.095489 8.051490 2.177145 7.752740 6.459659 5.013564 2.498437 7.734205 4.349691 6.534920 0.000000 4.994643 7.243559 7.901666 4.810900 5.502193 5.417719 5.791200 3.424942 5.359717 3.909128 6.920906 7.185855 2.178082 6.483313 3.445923 8.051885 1.095429 7.754390 2.177312 4.924781 6.429477 7.738734 2.501419 6.535331 4.349844 9.120891 0.000000 8.107134 6.531310 6.372996 5.409780 6.486258 6.534430 3.918244 5.773663 3.427157 4.778388 6.320982 3.452800 7.111724 2.178713 5.442515 2.177568 7.565976 1.095634 6.847253 7.407895 6.440999 4.346954 7.943054 2.513929 5.093580 2.500614 8.654209 0.000000 6.451407 7.858779 8.655076 5.404476 6.497263 6.507779 5.773701 3.916590 4.779017 3.427230 7.698721 7.113396 3.450684 5.442918 2.178645 7.564861 2.177109 6.847580 1.095626 6.358267 7.404027 7.945958 4.346107 5.093427 2.513594 8.652842 2.499734 7.524780 0.000000 4.012308 0.995372 2.392456 4.305105 3.272506 4.531525 4.340347 5.389629 5.297580 5.862847 1.955061 4.199127 6.290093 5.983870 7.069020 5.035290 7.426951 5.855683 7.762538 5.418079 4.638415 3.901096 6.339756 6.872700 7.644319 5.363272 8.228272 6.670074 8.756109 0.000000 C16H11BrO2 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 0 304.0739999999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4s5;s4;s4;s7;s8s9;s2s3s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3891693 0.3062130 0.1902870 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= 9180 NPrTT= 47082 LenC2= 8504 LenP2D= 28606. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 1.78D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -778.825338163676 -778.732384232209 0.092953931467 -778.942757262932 -0.210373030722 -779.037746694910 -0.094989431979 -779.108496061515 -0.070749366605 -779.113669595799 -0.005173534283 -779.114367431906 -0.000697836108 -779.114548880363 -0.000181448457 -779.114563679706 -0.000014799343 -779.114565063311 -0.000001383605 -779.114565124628 -0.000000061317 -779.114565147492 -0.000000022864 -779.114565150016 -0.000000002524 -779.114565150341 -0.000000000325 -779.114565150352 -0.000000000011 -779.114565150380 -0.000000000028 -779.114565150 16 7.664521967071e+02 -4.426531500134e+03 1.572222121750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=264783922. IVT= 157621 IEndB= 157621 NGot= 939524096 MDV= 679640240 LenX= 679640240 LenY= 679594430 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523579 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=264635454. 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 6.29D+02 1.19D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 1.19D+02 2.55D+00. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 7.72D-01 1.35D-01. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 4.56D-04 1.35D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 1.12D-07 2.28D-05. 15 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 1.95D-11 3.93D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 5.54D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.131 -19.587 254.000 -18.236 -10.099 113.715 420.676 -49.215 516.108 -58.340 -49.256 218.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2521.400S 2018-03-14T23:04:05.000+01:00 -18.82556 -18.78444 -10.06015 -9.99600 -9.96126 -9.93363 -9.92282 -9.92258 -9.91895 -9.91875 -9.91286 -9.91249 -9.91223 -9.91193 -9.91190 -9.91135 -9.91075 -9.91004 -1.03609 -0.95408 -0.84578 -0.80166 -0.77364 -0.74256 -0.72132 -0.69193 -0.68061 -0.65421 -0.64342 -0.60309 -0.57389 -0.54083 -0.53631 -0.52581 -0.52079 -0.48503 -0.46530 -0.44998 -0.43764 -0.43038 -0.42158 -0.41021 -0.39830 -0.39693 -0.38605 -0.38025 -0.37657 -0.36897 -0.36030 -0.34557 -0.33895 -0.32233 -0.31850 -0.31537 -0.30934 -0.30198 -0.29834 -0.28707 -0.26786 -0.25949 -0.24570 -0.24331 -0.22998 -0.22024 -0.20156 -0.09366 -0.07763 -0.06265 -0.03472 -0.03019 -0.00489 0.01624 0.04476 0.05402 0.05586 0.06238 0.08926 0.09503 0.09651 0.10511 0.11886 0.12439 0.12657 0.12762 0.13062 0.14235 0.15019 0.15211 0.16753 0.17069 0.17951 0.18860 0.20476 0.21102 0.21941 0.22471 0.23420 0.23914 0.24343 0.25104 0.26496 0.27068 0.27442 0.27997 0.28807 0.29845 0.30548 0.31148 0.32099 0.32331 0.33506 0.34317 0.34641 0.35154 0.35939 0.36317 0.36619 0.36972 0.37047 0.37713 0.38458 0.38964 0.39578 0.40057 0.40618 0.41359 0.41515 0.42010 0.43158 0.43452 0.44574 0.45084 0.45633 0.45907 0.47130 0.47525 0.48703 0.48901 0.49827 0.51920 0.52770 0.53660 0.54154 0.56212 0.58212 0.58840 0.59334 0.59950 0.60337 0.61268 0.62664 0.64325 0.66432 0.69005 0.69328 0.69616 0.70189 0.75879 0.78863 0.81144 0.81722 0.82283 0.83009 0.84163 0.87841 0.91027 0.91148 0.94130 0.94605 0.95696 0.97124 0.97542 0.99008 0.99617 1.01748 1.02392 1.05630 1.11224 1.12649 1.15341 1.16562 1.19248 1.19760 1.20713 1.23874 1.24570 1.26664 1.27392 1.35443 1.37025 1.45847 1.47845 1.66954 1.72228 7.55254 22.25823 22.40730 22.44583 22.50830 22.56153 22.57890 22.59177 22.60723 22.62073 22.65556 22.68260 22.70965 22.73382 22.73809 22.79187 22.80971 41.46632 41.53345 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O 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 0.059492 -0.373722 -0.241354 -0.125663 -0.246871 -0.509881 0.298010 0.356714 0.163797 0.161457 0.235998 -0.449588 -0.447763 -0.398400 -0.396200 -0.267637 -0.255880 -0.236657 -0.238426 0.282424 0.288165 0.286594 0.260652 0.245284 0.244943 0.229321 0.227843 0.229255 0.229184 0.388911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O C C C C C C C C C C C C C C C C 0.059492 0.015189 -0.241354 -0.125663 -0.246871 0.060708 0.298010 0.356714 0.163797 0.161457 0.235998 -0.162994 -0.187111 -0.153116 -0.151257 -0.038316 -0.028037 -0.007403 -0.009243 0.00000 5.09241530e-01 1.40653855e-01 -2.86697299e-02 2.21130812e+02 -1.95866945e+01 2.54000252e+02 -1.82363323e+01 -1.00993963e+01 1.13715404e+02 -9.7947 0.0002 0.0005 0.0006 1.8983 6.2884 47.5177 49.7321 55.9385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.4659 49.7187 55.9353 94.6483 115.3904 153.8786 164.9519 179.1939 200.2604 210.2765 285.8064 311.7403 340.9084 391.2331 415.4976 433.4084 452.9282 468.6392 478.5593 512.1812 555.5705 570.2574 592.2381 604.3859 617.7704 619.8945 665.5135 702.0200 749.6665 751.2267 755.8433 767.0974 793.7651 796.4465 814.8368 825.1552 880.6892 888.6504 948.8822 957.3993 982.6540 987.0528 990.4118 996.3390 1011.4020 1027.8558 1045.8436 1052.2326 1080.3864 1087.7471 1113.8963 1119.0334 1164.7302 1174.1535 1182.1448 1221.3749 1245.2185 1300.1942 1308.0320 1312.6245 1350.6304 1380.6422 1405.5188 1438.8759 1440.5288 1446.7001 1469.7300 1486.7962 1589.6421 1591.8242 1617.5252 1619.5737 1621.0749 3096.5601 3126.5781 3127.7936 3138.0861 3139.9749 3151.4126 3154.5918 3166.1845 3167.4113 3202.4873 3523.5344 9.5295 8.8503 5.8619 6.8991 5.0572 7.3010 5.9579 6.0044 5.9045 5.2332 4.2653 9.2481 2.9519 4.3721 5.7906 3.4550 4.5889 3.0742 3.8608 5.2901 2.7799 3.3949 4.3870 3.3246 3.2661 2.7079 4.8547 5.6427 1.6425 1.9961 3.1625 7.7595 2.1018 2.9056 3.1225 2.1414 1.4136 1.4787 1.4224 1.4043 6.3268 1.3583 1.3278 6.8339 2.3350 2.2370 2.1673 2.0179 2.2961 1.3792 1.7865 1.6507 1.7443 1.1086 1.3096 2.3053 2.0133 2.2350 1.7477 2.1252 3.8236 8.4877 3.6573 1.2139 2.2034 2.6538 2.6732 3.9743 6.7661 6.5203 7.7669 7.6332 7.6279 1.0568 1.0856 1.0855 1.0899 1.0904 1.0945 1.0948 1.0999 1.0994 1.1154 1.0641 0.0126 0.0129 0.0108 0.0364 0.0397 0.1019 0.0955 0.1136 0.1395 0.1363 0.2053 0.5295 0.2021 0.3943 0.5890 0.3824 0.5547 0.3978 0.5210 0.8176 0.5055 0.6505 0.9066 0.7155 0.7344 0.6131 1.2668 1.6385 0.5439 0.6637 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