Gaussian 09 GINC-KIMIK2072 CBGUSER 000231770 EM64L-G09RevD.01 21-Dec-2017 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 355.9678999999998 0 1 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,2,1,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrBrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s1s13s14;s2s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14093.inp" -scrdir="/scratch/" chk=000231770.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 000231770 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 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 6 6 9 10 7 11 12 8 8 19 20 13 21 14 22 15 23 16 24 17 25 17 26 18 27 18 28 1.9119 1.9104 1.2148 1.4994 1.4014 1.4028 1.471 1.4048 1.4068 1.4858 1.3407 1.101 1.0896 1.3979 1.0909 1.3979 1.0938 1.3977 1.09 1.3963 1.091 1.3972 1.0909 1.3964 1.0913 1.3962 1.0913 1.3975 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 7 7 11 3 3 4 5 5 8 6 6 7 4 4 13 4 4 14 5 5 15 5 5 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 2 2 15 4 4 4 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 9 10 10 11 12 12 4 8 8 8 19 19 7 20 20 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 17 26 26 18 27 27 18 28 28 13 14 14 15 16 16 121.4067 118.4919 120.085 121.2929 119.1163 119.5891 121.0468 122.387 116.5575 124.179 115.4706 120.3475 120.7944 116.4925 122.6831 120.1189 120.3464 119.5311 120.2124 119.5815 120.2045 120.366 120.0525 119.5794 120.3606 120.0503 119.5874 118.9884 120.1409 120.8707 118.8768 120.1165 121.0057 119.093 120.0508 120.8562 119.0868 120.0826 120.8305 119.0985 119.1925 121.7089 119.2662 119.2325 121.5012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 10 10 6 6 9 9 11 11 12 12 7 7 12 12 7 7 11 11 3 3 4 4 5 5 19 19 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 8 3 8 13 21 13 21 14 22 14 22 8 19 8 19 15 23 15 23 16 24 16 24 7 20 7 20 6 20 6 20 17 25 17 25 17 26 17 26 18 27 18 27 18 28 18 28 1 14 1 14 1 13 1 13 2 16 2 16 2 15 2 15 -142.9708 38.0793 35.554 -143.3959 179.1794 -0.1356 0.6779 -178.6372 -179.686 -0.148 -1.1411 178.3969 -38.6961 141.9146 141.7903 -37.5991 -179.6948 -0.2234 -0.1834 179.288 -179.8681 -0.3454 0.6098 -179.8675 15.753 -162.308 -165.3124 16.6266 -179.1109 -1.1728 0.2503 178.1883 0.1784 -179.7511 179.4991 -0.4304 0.7321 -179.618 -178.803 0.847 -0.2664 179.783 -179.7403 0.309 -0.5747 179.551 179.9004 0.0261 179.5374 -0.5916 -0.5336 179.3374 -179.9927 0.1364 0.3605 -179.5104 -179.7948 0.3027 0.1554 -179.7471 -179.7855 0.117 0.0878 179.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 8001 NPrTT= 40281 LenC2= 7045 LenP2D= 22970. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 7.84D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00404 0.00934 0.01719 0.01757 0.01913 0.01962 0.02056 0.02058 0.02067 0.02081 0.02094 0.02103 0.02116 0.02121 0.02125 0.02125 0.02129 0.02130 0.02131 0.02150 0.02194 0.02219 0.02858 0.04654 0.15167 0.15990 0.15999 0.16000 0.16000 0.16008 0.16012 0.16069 0.16156 0.16287 0.17711 0.18537 0.21542 0.22005 0.22031 0.22351 0.23002 0.23103 0.24023 0.24305 0.24800 0.25004 0.25023 0.25190 0.25791 0.29179 0.33334 0.33654 0.33916 0.34384 0.34641 0.34663 0.34680 0.34703 0.34729 0.34803 0.34881 0.35645 0.37387 0.41542 0.41742 0.41932 0.42557 0.45365 0.45582 0.45925 0.46054 0.46106 0.46200 0.46366 0.48500 0.57634 0.80957 RFO step: Lambda=-1.70569905D-07. 1 2 3 0.00174042 0.00000185 0.00000000 0.00000086 0.00000036 0.00000036 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 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 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 3.70329 3.70153 2.41293 2.84735 2.68558 2.68687 2.77020 2.69552 2.69298 2.80745 2.59079 2.07935 2.06775 2.66719 2.06703 2.65939 2.06888 2.65853 2.06917 2.66413 2.07159 2.66502 2.06627 2.66965 2.06632 2.67180 2.06655 2.66536 2.06623 2.16499 2.04999 2.06820 2.15384 2.07093 2.05841 2.08626 2.11076 2.08617 2.22772 2.03732 2.01814 2.09960 2.07579 2.10779 2.11128 2.11476 2.05713 2.11750 2.05720 2.10849 2.11604 2.09803 2.06911 2.12217 2.08119 2.07982 2.07669 2.10355 2.10294 2.07262 2.10666 2.10391 2.07922 2.10408 2.09988 2.07265 2.10528 2.10525 2.08026 2.08285 2.12008 2.08016 2.08514 2.11788 3.11273 -0.02974 -0.02593 3.11479 -3.13852 -0.00120 0.00011 3.13743 3.13969 -0.00112 0.00087 -3.13994 -0.00624 3.13610 3.13552 -0.00534 3.14119 -0.00147 -0.00056 3.13996 -3.14109 0.00046 0.00066 -3.14099 -0.01604 3.12322 3.12644 -0.01748 3.13992 0.00071 -0.00240 3.14157 -0.00114 3.13977 -3.13859 0.00231 -0.00078 3.14086 3.14001 -0.00154 0.00000 3.14122 -3.14054 0.00068 -0.00019 3.14157 3.14146 0.00002 -3.14044 0.00124 0.00184 -3.13967 3.14139 -0.00029 -0.00025 3.14126 -3.14120 0.00050 0.00076 -3.14072 3.14129 -0.00041 -0.00046 3.14103 -0.00003 -0.00005 0.00014 -0.00009 -0.00005 0.00000 -0.00005 -0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00013 0.00009 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00009 0.00000 -0.00001 0.00001 0.00006 -0.00007 0.00001 -0.00001 -0.00004 0.00005 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00035 0.00012 -0.00018 -0.00012 0.00004 -0.00019 -0.00007 0.00010 -0.00016 -0.00008 0.00007 0.00008 -0.00003 0.00004 -0.00007 0.00001 -0.00009 0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00010 0.00002 0.00001 0.00001 -0.00034 0.00028 0.00005 0.00013 -0.00012 -0.00001 0.00005 0.00018 -0.00023 0.00015 -0.00022 0.00007 0.00032 -0.00030 -0.00002 -0.00003 -0.00011 0.00014 -0.00009 -0.00017 0.00026 -0.00006 -0.00005 0.00012 0.00001 -0.00014 0.00013 0.00009 -0.00010 0.00001 0.00013 -0.00015 0.00002 0.00019 -0.00002 -0.00017 0.00008 -0.00012 0.00004 0.00004 0.00011 -0.00015 -0.00001 0.00021 -0.00021 -0.00188 -0.00217 -0.00139 -0.00169 0.00060 0.00022 0.00011 -0.00027 -0.00041 -0.00035 0.00005 0.00010 -0.00010 0.00000 -0.00015 -0.00005 0.00003 0.00032 0.00008 0.00037 -0.00010 -0.00006 -0.00015 -0.00010 0.00019 -0.00055 0.00049 -0.00025 -0.00008 0.00068 -0.00017 0.00058 -0.00018 -0.00029 0.00019 0.00008 -0.00013 -0.00019 -0.00019 -0.00025 -0.00002 0.00011 -0.00030 -0.00018 0.00014 0.00026 0.00010 0.00022 -0.00006 0.00009 0.00005 0.00020 0.00021 0.00006 0.00027 0.00012 0.00019 0.00001 0.00007 -0.00012 -0.00025 -0.00007 -0.00037 -0.00019 0.00000 -0.00004 0.00010 -0.00011 0.00004 -0.00004 0.00002 0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 0.00001 0.00001 0.00002 -0.00013 0.00006 0.00007 -0.00003 0.00004 -0.00001 -0.00007 0.00004 0.00004 -0.00007 0.00007 0.00001 -0.00001 -0.00013 0.00014 -0.00002 -0.00014 0.00016 -0.00006 0.00016 -0.00010 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00004 -0.00064 -0.00047 -0.00030 -0.00014 0.00001 0.00023 -0.00032 -0.00011 0.00004 -0.00016 0.00035 0.00015 0.00018 -0.00023 0.00032 -0.00008 -0.00016 -0.00019 -0.00030 -0.00033 0.00025 0.00004 0.00039 0.00017 0.00015 0.00013 -0.00001 -0.00004 -0.00033 -0.00030 0.00007 0.00010 0.00011 0.00018 -0.00010 -0.00003 -0.00017 -0.00011 0.00004 0.00010 0.00009 0.00005 0.00012 0.00008 -0.00026 -0.00028 -0.00004 -0.00006 -0.00010 0.00009 -0.00017 0.00002 0.00013 -0.00006 0.00007 -0.00012 -0.00011 0.00005 -0.00007 0.00009 0.00019 0.00003 0.00022 0.00005 -0.00025 -0.00039 0.00022 -0.00028 -0.00008 -0.00001 -0.00017 -0.00003 0.00008 -0.00016 -0.00005 0.00005 0.00011 -0.00002 0.00007 -0.00006 0.00000 -0.00012 0.00002 -0.00009 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00013 0.00002 0.00002 0.00003 -0.00046 0.00034 0.00012 0.00010 -0.00008 -0.00002 -0.00003 0.00022 -0.00019 0.00007 -0.00015 0.00008 0.00030 -0.00043 0.00012 -0.00005 -0.00025 0.00031 -0.00015 -0.00001 0.00016 -0.00006 -0.00007 0.00013 0.00001 -0.00010 0.00009 0.00006 -0.00008 0.00002 0.00015 -0.00013 -0.00002 0.00020 -0.00002 -0.00018 0.00012 -0.00013 0.00002 0.00006 0.00007 -0.00013 0.00001 0.00024 -0.00024 -0.00252 -0.00264 -0.00170 -0.00183 0.00061 0.00044 -0.00021 -0.00038 -0.00037 -0.00051 0.00040 0.00026 0.00008 -0.00023 0.00017 -0.00014 -0.00012 0.00013 -0.00022 0.00004 0.00015 -0.00002 0.00024 0.00007 0.00035 -0.00042 0.00048 -0.00029 -0.00041 0.00037 -0.00010 0.00068 -0.00007 -0.00011 0.00009 0.00005 -0.00030 -0.00030 -0.00015 -0.00015 0.00007 0.00016 -0.00018 -0.00009 -0.00012 -0.00002 0.00006 0.00015 -0.00016 0.00018 -0.00012 0.00022 0.00034 0.00000 0.00034 0.00000 0.00008 0.00006 0.00000 -0.00003 -0.00006 -0.00004 -0.00015 -0.00013 3.70303 3.70114 2.41315 2.84707 2.68550 2.68687 2.77003 2.69550 2.69307 2.80729 2.59075 2.07940 2.06786 2.66717 2.06710 2.65933 2.06888 2.65841 2.06918 2.66404 2.07158 2.66503 2.06629 2.66968 2.06635 2.67194 2.06657 2.66538 2.06625 2.16453 2.05033 2.06832 2.15395 2.07085 2.05839 2.08623 2.11098 2.08598 2.22779 2.03717 2.01822 2.09990 2.07536 2.10791 2.11123 2.11451 2.05744 2.11735 2.05719 2.10864 2.11598 2.09796 2.06924 2.12218 2.08109 2.07991 2.07675 2.10347 2.10296 2.07277 2.10652 2.10389 2.07942 2.10407 2.09970 2.07276 2.10515 2.10527 2.08032 2.08292 2.11995 2.08017 2.08538 2.11764 3.11021 -0.03239 -0.02763 3.11296 -3.13790 -0.00075 -0.00010 3.13705 3.13932 -0.00164 0.00127 -3.13968 -0.00615 3.13587 3.13569 -0.00547 3.14107 -0.00134 -0.00078 3.14000 -3.14093 0.00043 0.00090 -3.14092 -0.01569 3.12280 3.12692 -0.01777 3.13951 0.00108 -0.00250 -3.14094 -0.00121 3.13965 -3.13850 0.00236 -0.00108 3.14056 3.13986 -0.00169 0.00007 3.14138 -3.14072 0.00059 -0.00030 3.14154 3.14151 0.00018 -3.14060 0.00142 0.00172 -3.13945 -3.14145 -0.00029 0.00009 3.14126 -3.14112 0.00056 0.00076 -3.14075 3.14123 -0.00044 -0.00061 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000028 0.007618 0.001740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.524127e-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 1 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 6 6 9 10 7 11 12 8 8 19 20 13 21 14 22 15 23 16 24 17 25 17 26 18 27 18 28 1.9597 1.9588 1.2769 1.5068 1.4211 1.4218 1.4659 1.4264 1.4251 1.4856 1.371 1.1003 1.0942 1.4114 1.0938 1.4073 1.0948 1.4068 1.095 1.4098 1.0962 1.4103 1.0934 1.4127 1.0934 1.4139 1.0936 1.4104 1.0934 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 9 7 7 11 3 3 4 5 5 8 6 6 7 4 4 13 4 4 14 5 5 15 5 5 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 2 2 15 4 4 4 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 9 10 10 11 12 12 4 8 8 8 19 19 7 20 20 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 17 26 26 18 27 27 18 28 28 13 14 14 15 16 16 124.0451 117.4555 118.4992 123.4062 118.6556 117.9381 119.5337 120.9375 119.5288 127.639 116.7299 115.6311 120.2982 118.9341 120.7675 120.9677 121.167 117.8649 121.3238 117.8689 120.8073 121.2403 120.2082 118.5515 121.5916 119.2436 119.1649 118.9854 120.5248 120.4898 118.7522 120.7026 120.5452 119.1304 120.5552 120.3145 118.7539 120.6239 120.6222 119.1899 119.3384 121.4717 119.1845 119.4699 121.3457 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 6 6 10 10 6 6 9 9 11 11 12 12 7 7 12 12 7 7 11 11 3 3 4 4 5 5 19 19 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 3 8 3 8 13 21 13 21 14 22 14 22 8 19 8 19 15 23 15 23 16 24 16 24 7 20 7 20 6 20 6 20 17 25 17 25 17 26 17 26 18 27 18 27 18 28 18 28 1 14 1 14 1 13 1 13 2 16 2 16 2 15 2 178.3461 -1.7041 -1.4854 178.4644 -179.8238 -0.0686 0.0061 179.7613 179.891 -0.0643 0.0498 -179.9054 -0.3573 179.6851 179.652 -0.3057 179.9771 -0.0842 -0.0321 179.9067 -179.971 0.0261 0.0377 -179.9652 -0.9189 178.9474 179.132 -1.0017 179.9042 0.0404 -0.1377 -180.0015 -0.0651 179.8954 -179.8282 0.1324 -0.0447 179.9579 179.9092 -0.0882 -0.0002 179.9786 -179.9399 0.0388 -0.0107 179.9984 179.9922 0.0014 -179.9339 0.0709 0.1055 -179.8896 -180.0119 -0.0167 -0.0144 179.9808 -179.9774 0.0287 0.0438 -179.9501 179.9828 -0.0233 -0.0263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 355.9678999999998 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,2,1,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrBrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s1s13s14;s2s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.237203 0.000000 6.876466 8.995561 0.000000 4.690160 9.458048 2.366988 0.000000 9.339422 4.697233 4.306445 5.014420 0.000000 6.189150 8.475166 1.214774 1.499398 3.845566 0.000000 8.310843 6.168055 2.841387 3.767497 1.471029 2.458670 0.000000 7.003619 7.021546 2.370028 2.539309 2.485440 1.485849 1.340726 0.000000 4.171123 9.380232 3.557974 1.401408 5.262285 2.530241 4.250911 3.011582 0.000000 4.170698 10.679474 2.885805 1.402800 6.209178 2.494552 4.908335 3.733986 2.429554 0.000000 9.260766 4.171253 5.221008 5.373912 1.404776 4.504174 2.506795 3.052593 5.256637 6.674338 0.000000 10.609128 4.170463 5.091751 6.173094 1.406787 4.877070 2.481304 3.652911 6.575738 7.255114 2.429829 0.000000 2.864626 10.531435 4.737811 2.425686 6.599549 3.809546 5.637875 4.373872 1.397856 2.806089 6.476035 7.924314 0.000000 2.865244 11.705506 4.256485 2.428108 7.378623 3.786933 6.150537 4.900745 2.808866 1.397944 7.674658 8.497370 2.439894 0.000000 10.454406 2.864842 6.572419 6.736562 2.431513 5.884953 3.786096 4.418382 6.551947 8.024013 1.397736 2.806058 7.702601 8.991051 0.000000 11.666129 2.865426 6.468339 7.389300 2.431961 6.173843 3.768198 4.851612 7.652075 8.511601 2.806266 1.396314 8.956003 9.701666 2.437581 0.000000 1.911932 11.619742 4.997050 2.778249 7.525472 4.277257 6.434373 5.136755 2.408196 2.406129 7.569522 8.770652 1.397244 1.396361 8.830484 9.879689 0.000000 11.580769 1.910442 7.087172 7.614259 2.786792 6.580783 4.257643 5.141989 7.625105 8.833194 2.408522 2.408344 8.842740 9.905320 1.396240 1.397545 9.890282 0.000000 8.796431 6.704097 2.570014 4.135888 2.183850 2.677651 1.101017 2.121657 4.812987 5.138155 3.385057 2.733962 6.203647 6.461096 4.559530 4.098117 6.891805 4.824885 0.000000 6.648861 6.851188 3.284433 2.687937 2.771869 2.199889 2.136030 1.089641 2.783779 3.894754 2.889711 4.021212 4.017336 4.854730 4.171443 5.021261 4.883195 5.064753 3.108548 0.000000 5.020235 8.563310 3.846870 2.167629 4.649366 2.754743 3.832747 2.748794 1.090853 3.420120 4.450358 6.026959 2.155725 3.899658 5.704548 7.006728 3.397162 6.853707 4.497485 2.431453 0.000000 5.030614 10.930411 2.646648 2.163141 6.386637 2.683190 5.027139 4.016927 3.417421 1.093802 7.053926 7.270148 3.899703 2.165448 8.399635 8.579277 3.402607 9.063793 5.082706 4.363844 4.319673 0.000000 8.397345 5.020196 5.086169 4.813470 2.166855 4.199651 2.732779 2.839721 4.460429 6.164920 1.090036 3.419437 5.599526 7.037271 2.155461 3.896285 6.777608 3.396630 3.693224 2.464715 3.562535 6.693130 0.000000 10.868164 5.020357 4.845888 6.289419 2.169424 4.882690 2.690564 3.899839 6.902206 7.235444 3.420012 1.090980 8.272000 8.551996 3.897037 2.155051 8.989088 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0.74945 0.65595 0.80964 0.92113 0.82660 -0.01853 0.04095 0.25221 0.50823 0.22512 0.51699 0.21645 0.51718 0.22566 0.51149 0.21453 0.51730 0.22888 0.51603 0.22854 0.51374 0.23084 0.51330 0.22905 0.51355 0.23170 0.51342 0.23043 0.9002 1.2825 0.2111 1.5811 -131.7579 -121.4014 -125.4934 -4.5879 -2.3618 -6.3745 -5.5403 4.8162 0.7242 -4.5879 -2.3618 -6.3745 -23.9385 -73.3710 -23.4430 18.5466 -93.1611 14.7733 -10.2086 -36.1919 -6.7004 8.9127 -14744.8040 -1486.8599 -265.9149 36.6618 -71.2922 10.6872 -60.4251 -35.7760 -21.6341 -2532.7767 -2518.2574 -288.7811 -94.2700 -18.4527 20.8082 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 0 355.9678999999998 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,2,1,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrBrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s1s13s14;s2s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.899925 0.000000 6.963692 9.077657 0.000000 4.785804 9.745426 2.407786 0.000000 9.670071 4.793667 4.296557 5.130651 0.000000 6.290606 8.635798 1.276868 1.506753 3.881424 0.000000 8.536810 6.258631 2.835188 3.840501 1.465927 2.478279 0.000000 7.190510 7.208025 2.405824 2.585336 2.546217 1.485640 1.370988 0.000000 4.240055 9.714563 3.719086 1.421147 5.444096 2.586034 4.407408 3.036992 0.000000 4.237644 11.067479 2.795950 1.421833 6.363795 2.503481 4.981195 3.860285 2.443265 0.000000 9.697697 4.238353 5.280360 5.541368 1.426409 4.571495 2.546779 3.090304 5.486080 6.901813 0.000000 10.979716 4.238813 5.066194 6.325051 1.425066 4.949598 2.486630 3.791717 6.785408 7.451054 2.443398 0.000000 2.919760 10.980469 4.872445 2.464949 6.835596 3.871827 5.818530 4.448237 1.411417 2.826093 6.784670 8.189810 0.000000 2.923886 12.200370 4.203087 2.466277 7.591915 3.815696 6.265693 5.049318 2.831926 1.407288 7.979859 8.750937 2.462703 0.000000 10.980251 2.921747 6.630945 6.939111 2.468867 5.972694 3.829938 4.494641 6.810198 8.306495 1.406833 2.824260 8.060811 9.366782 0.000000 12.139132 2.923091 6.464755 7.588305 2.474522 6.273349 3.795215 5.011168 7.905959 8.775520 2.832521 1.409795 9.286745 10.040445 2.462335 0.000000 1.959694 12.143639 5.046449 2.826111 7.776207 4.331149 6.598572 5.266430 2.431064 2.426699 7.911120 9.057645 1.410268 1.412717 9.240897 10.250401 0.000000 12.123283 1.958764 7.121664 7.835123 2.834915 6.686900 4.299938 5.275647 7.899532 9.135118 2.432019 2.426924 9.213506 10.298221 1.413857 1.410448 10.315423 0.000000 8.897148 6.795816 2.432521 4.111908 2.193338 2.612696 1.100347 2.096546 4.967975 5.012694 3.502234 2.657756 6.351381 6.384365 4.662085 4.066413 6.937615 4.869685 0.000000 6.913923 7.074850 3.369044 2.780263 2.834555 2.230997 2.147489 1.094205 2.676689 4.189107 2.836554 4.233530 4.031969 5.168434 4.204024 5.260273 5.085651 5.229943 3.086413 0.000000 5.071441 8.830437 4.108922 2.196612 4.836742 2.847987 4.039303 2.721960 1.093823 3.447037 4.650881 6.237497 2.152137 3.925389 5.910186 7.238150 3.410900 7.082203 4.803984 2.006257 0.000000 5.104987 11.266240 2.410470 2.162289 6.483155 2.654109 5.032934 4.134409 3.425638 1.094804 7.223788 7.411486 3.920651 2.181102 8.626084 8.789028 3.428837 9.310808 4.823150 4.704323 4.343317 0.000000 8.829756 5.077876 5.197818 4.980021 2.192086 4.270398 2.798218 2.819461 4.691590 6.388910 1.094955 3.443705 5.911153 7.340046 2.156522 3.927338 7.118459 3.417921 3.880184 2.200327 3.760075 6.860349 0.000000 11.176620 5.089931 4.784335 6.417390 2.181492 4.948762 2.683927 4.054393 7.088805 7.391274 3.438727 1.096239 8.499144 8.752227 3.920496 2.166922 9.224678 3.419106 2.383680 4.726789 6.692153 7.191136 4.355294 0.000000 3.020247 11.147298 5.849752 3.456441 7.314810 4.762940 6.458090 5.100411 2.180682 3.919502 7.056051 8.713753 1.093425 3.451699 8.235017 9.706724 2.179273 9.479113 7.111743 4.482738 2.478148 5.014075 6.085554 9.133962 0.000000 3.027291 13.199979 4.846009 3.458140 8.531787 4.682222 7.159411 6.008633 3.925361 2.178864 8.998603 9.629638 3.451718 1.093448 10.394217 10.952869 2.182090 11.280898 7.163778 6.210800 5.018752 2.526290 8.396274 9.547041 4.352409 0.000000 11.182287 3.019755 7.444623 7.463168 3.460483 6.661027 4.720293 5.177523 7.135047 8.867320 2.176991 3.917804 8.281783 9.823055 1.093569 3.450240 9.546371 2.180759 5.633934 4.683014 6.146291 9.292966 2.486181 5.014032 8.312701 10.881966 0.000000 13.125523 3.029081 7.176434 8.502266 3.464841 7.128037 4.666376 5.952827 8.907103 9.627696 3.925915 2.180251 10.300068 10.931183 3.452723 1.093400 11.216410 2.180823 4.744158 6.289333 8.281187 9.553675 5.020701 2.501050 10.755952 11.805593 4.352384 0.000000 0.8847197 0.0498992 0.0472361 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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8001 NPrTT= 40281 LenC2= 6956 LenP2D= 22664. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 7.92D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -678.408110854550 -678.433648278455 -0.025537423905 -678.589756125730 -0.156107847276 -676.396928495964 2.192827629767 -678.415768714327 -2.018840218363 -678.659867724816 -0.244099010489 -678.671180875394 -0.011313150579 -678.673183335075 -0.002002459681 -678.673415156079 -0.000231821003 -678.673420667052 -0.000005510973 -678.673421884909 -0.000001217857 -678.673422171177 -0.000000286268 -678.673422182596 -0.000000011420 -678.673422184177 -0.000000001581 -678.673422184394 -0.000000000217 -678.673422184379 0.000000000015 -678.673422184 16 6.583814619804e+02 -3.636614712329e+03 1.265054896608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522810. IVT= 143442 IEndB= 143442 NGot= 402653184 MDV= 192312987 LenX= 192312987 LenY= 192271742 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.54178942e-01 5.04587693e-01 8.30669937e-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 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015694744 0.009403610 0.001463271 0.016953162 0.008128725 0.002196346 -0.002740266 -0.080044228 -0.013667573 0.009041462 -0.006865793 0.001128957 -0.012520842 -0.008455723 -0.002276912 0.000831758 0.068527636 0.012037031 0.025484592 -0.007281146 -0.004190890 -0.020996377 0.007188886 -0.000087053 0.005337129 0.005707955 -0.000506346 -0.003327429 -0.008421388 0.001961108 -0.003065490 0.006722826 0.000982731 0.002136792 -0.006081195 -0.002138185 0.001854237 0.010149721 -0.005473195 -0.005985814 -0.009095492 0.005161437 -0.003000431 0.011492551 -0.002008922 0.007504617 -0.008686688 0.003718735 -0.000012038 0.001260060 -0.000400819 0.000153853 -0.000580081 0.000379651 -0.004988605 -0.000815833 0.003261068 0.002906842 0.004690193 0.001127189 0.002291007 0.001471596 -0.001275788 0.000870415 -0.000579608 -0.000121391 -0.002365930 0.001548988 -0.001758180 -0.000591620 -0.002939612 0.000194402 -0.001219495 0.001795380 -0.000655884 -0.001798321 0.000300030 0.000796510 0.001196648 0.001532060 -0.000378888 0.001744887 -0.000073431 0.000531587 0.080044228 0.013207302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -678.687622796844 -678.689875790050 -0.002252993206 -678.689883665616 -0.000007875566 -678.689883708801 -0.000000043185 -678.689884741134 -0.000001032333 -678.689885382106 -0.000000640972 -678.689885384881 -0.000000002775 -678.689885385529 -0.000000000648 -678.689885385573 -0.000000000045 -678.689885385591 -0.000000000017 -678.689885386 10 6.575417107371e+02 -3.603764699419e+03 1.249137565002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522810. IVT= 143442 IEndB= 143442 NGot= 402653184 MDV= 192312987 LenX= 192312987 LenY= 192271742 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.02335 -0.00592 0.00683 0.04614 -0.04474 -0.08346 0.00714 0.00000 -0.00008 -0.00037 -0.00004 0.00009 0.00001 -0.00004 -0.00006 -0.00005 -0.00033 -0.00002 -0.00007 -0.00001 -0.00004 -0.00004 -0.00010 0.00014 0.03352 0.00005 0.00878 0.00032 -0.02168 -0.06248 -0.01477 0.02036 0.03332 -0.00867 -0.08573 -0.01522 0.01306 0.07837 0.07874 0.01750 -0.05672 -0.03245 -0.10318 0.05038 0.08893 -0.05558 -0.14166 -0.00953 -0.00507 -0.00292 -0.02912 -0.00073 0.05733 -0.00207 0.07889 0.04982 -0.11335 -0.03095 0.00031 0.00012 0.00534 -0.00068 -0.00015 0.00002 -0.00003 -0.00014 -0.00014 0.00471 0.00001 0.00001 -0.00006 -0.00017 -0.05254 0.00096 0.00008 0.00023 -0.00254 -0.00147 0.00009 0.00012 0.02236 0.00156 0.00027 0.00155 0.05166 -0.00072 -0.03407 0.02621 0.02048 -0.06311 -0.04765 0.05036 0.00993 -0.05436 0.00748 -0.00784 0.03417 -0.04174 -0.11049 0.05594 -0.00800 -0.00195 0.02002 -0.05499 -0.01316 -0.06292 0.05489 -0.02408 0.00687 -0.00703 -0.06281 -0.00055 0.01751 0.05168 -0.00337 0.07925 0.01201 0.00022 -0.01456 -0.01039 -0.00699 -0.01454 0.04259 0.04625 -0.01109 0.00165 0.09403 -0.02438 0.00849 0.00004 0.03879 -0.04774 -0.00298 -0.04784 0.01935 -0.03264 -0.00512 -0.06035 -0.00582 -0.00277 -0.08029 -0.00241 0.00028 0.03250 -0.03600 0.00560 0.02225 -0.01589 0.01378 -0.01101 -0.05333 -0.00966 0.01665 -0.03241 -0.08329 -0.00262 -0.02095 -0.06191 0.03988 -0.02738 0.00741 -0.02290 -0.00210 -0.02548 0.05709 -0.04017 0.11905 0.03379 0.15262 0.17621 -0.25767 0.08016 0.09260 -0.06269 -0.24363 -0.01188 -0.07047 -0.04148 -0.14482 0.15602 0.80466 -0.61328 -0.18487 -0.43862 -0.35650 0.47114 -0.32271 0.74677 0.17612 0.08461 -0.00232 0.06524 -0.04361 0.01517 -0.00839 -0.00633 0.00758 -0.00969 -0.00468 -0.00197 0.00003 -0.00020 -0.00407 0.00006 -0.00258 -0.01541 0.00565 0.00588 -0.00023 -0.00004 0.00018 0.00277 0.00011 -0.00127 -0.00096 0.00162 -0.00099 0.00006 0.00182 0.00006 0.00007 0.00031 0.00010 0.00015 -0.00003 0.00085 0.00016 -0.00166 -0.00593 0.00111 -0.00256 0.01179 -0.00023 0.00058 0.00403 0.00431 0.00374 0.00189 0.00571 0.01200 0.01328 0.00160 -0.01555 -0.01523 -0.04583 0.01813 0.05355 -0.04053 -0.13018 -0.01261 0.01038 -0.00290 -0.01901 -0.00067 0.03692 -0.00168 0.09115 0.06543 -0.10747 -0.02468 0.00027 0.00026 -0.02339 -0.00081 -0.00023 0.00000 -0.00002 -0.00039 -0.00044 0.01360 0.00013 0.00003 -0.00002 -0.00053 -0.14841 0.00521 0.00014 0.00113 -0.29161 0.02969 0.00017 0.00005 0.02898 0.00144 0.01948 0.01266 0.42252 -0.01251 -0.37525 -0.07942 -0.20783 -0.46468 -0.47004 0.52075 0.27950 -0.20125 0.17973 0.13563 0.34099 -0.18718 -0.57991 0.60933 -0.35783 -0.04002 0.37170 -0.37425 -0.11091 -0.60529 0.81597 -0.25686 0.06252 -0.05009 -0.37374 -0.00524 0.45487 1.12003 -0.05730 1.17317 0.76434 -0.06462 -0.31539 -0.27487 0.75828 -1.08644 0.10327 0.10281 -0.02819 -0.01093 1.51294 -0.58558 0.68226 -0.01878 0.28323 -0.95741 -0.04564 -0.62046 0.58267 -0.19996 -0.05607 -0.63737 -0.04999 -0.01449 -0.23739 0.02288 0.02909 0.58038 0.41452 -0.18484 0.73902 0.04324 1.07737 -1.48131 -1.35693 1.02496 -0.62692 -1.15544 -1.30433 0.46455 -0.50822 -1.30966 1.36193 -0.50613 -0.54148 0.37526 -0.00592 -0.06330 0.64009 0.38029 0.04971 0.37509 0.01011 -1.41321 0.55031 -0.59505 -0.44651 1.17861 0.97067 -0.68718 0.74267 -0.27873 0.25007 -0.46386 -2.15652 1.68553 0.41617 1.32889 1.24758 -1.48290 1.17689 -2.42835 -0.63940 -0.53168 0.03955 -0.57623 0.51045 -0.04606 0.04894 0.06539 -0.06535 0.11979 0.06593 0.03112 0.02305 0.00289 0.02002 0.00790 0.02139 0.05994 -0.03039 -0.06301 0.00239 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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 1.21476 0.78551 1.01202 1.29471 1.35140 0.23790 0.47157 0.55049 0.01200 0.02336 0.01943 1.21483 0.78574 0.99068 1.31542 1.35167 0.21984 0.48809 0.54925 0.01116 0.02392 0.01940 1.13254 0.85916 0.97470 0.86899 1.34098 1.04485 0.97722 0.46826 0.21972 0.35906 1.17438 0.81384 0.75399 0.47272 0.91025 0.91009 0.77940 -0.09950 -0.24599 0.22513 1.17436 0.81394 0.75731 0.42085 0.91581 0.91008 0.77885 -0.14021 -0.32099 0.19576 1.17459 0.81374 0.78678 0.37045 0.93397 0.85344 0.69240 0.04130 0.05387 0.18070 1.17444 0.81386 0.75968 0.57516 0.92356 0.95751 0.70700 -0.01814 0.17272 0.20602 1.17435 0.81390 0.74954 0.55314 0.91347 0.92725 0.78084 0.02547 0.10564 0.26119 1.17439 0.81397 0.75448 0.55870 0.93340 0.92279 0.75011 0.12145 0.06327 0.23628 1.17441 0.81399 0.75693 0.56144 0.90909 0.96391 0.72957 0.02166 0.19946 0.21173 1.17439 0.81399 0.75387 0.56045 0.93125 0.91951 0.75743 0.13473 0.08968 0.23033 1.17441 0.81400 0.75626 0.55912 0.91447 0.93733 0.75046 0.04943 0.18575 0.23868 1.17438 0.81404 0.75358 0.53026 0.89760 0.94598 0.77372 -0.08695 0.17388 0.22294 1.17439 0.81406 0.75469 0.53613 0.94873 0.90018 0.76720 0.10106 -0.02312 0.21953 1.17439 0.81404 0.75497 0.52973 0.90143 0.94238 0.77119 -0.08680 0.16761 0.22124 1.17438 0.81406 0.75435 0.53638 0.94321 0.90313 0.77032 0.08714 -0.00113 0.21308 1.17457 0.81397 0.75287 0.66504 0.79520 0.91442 0.80296 -0.00425 0.03490 0.26302 1.17455 0.81398 0.75118 0.66745 0.78597 0.91957 0.80999 -0.00822 0.04466 0.26039 0.50821 0.21867 0.51904 0.27472 0.51765 0.25804 0.50756 0.20453 0.51629 0.25082 0.51362 0.23869 0.51216 0.23422 0.51177 0.23176 0.51197 0.23412 0.51181 0.23169 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 Br Br O C C C C C C C C C C C C C C C H H H H H H H H H H 0.026861 0.030004 -0.245488 0.305701 0.494238 0.098761 -0.271795 -0.304797 -0.328842 -0.342186 -0.365623 -0.379909 -0.199426 -0.192848 -0.190175 -0.194924 -0.212695 -0.219520 0.273123 0.206232 0.224308 0.287904 0.232892 0.247699 0.253622 0.256472 0.253903 0.256506 0.00000 4.58003963e-01 6.88127466e-01 -1.12856635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1641 1.7490 -0.2869 2.1205 -129.9151 -118.6715 -129.1042 -3.6462 0.8132 -1.7307 -4.0182 7.2254 -3.2073 -3.6462 0.8132 -1.7307 -16.6479 -56.6685 16.4059 14.0651 -92.7771 15.3754 -4.1935 -29.3801 0.0006 -4.5363 -15997.6384 -1317.0605 -188.0878 84.1492 58.3479 22.5703 85.1189 53.3474 99.4948 -2673.1585 -2784.6432 -264.0367 -18.3356 23.3333 24.5304 0 -678.6898854 5.95E-9 4.323E-5 -2.9873991,5.3719412,-2.3845421,-2.7108236,0.6045696,-1.2867067 C01 [X(C15H10Br2O1)] 0.458004 0.6881275 -0.1128566 @ 0.000027527 -0.000017855 0.000005992 -0.000050630 -0.000003699 0.000000551 -0.000020938 -0.000141494 0.000034352 0.000002333 -0.000051897 -0.000050878 -0.000060291 0.000012550 0.000004495 0.000002975 0.000225956 -0.000026421 0.000021637 0.000053060 0.000000365 0.000018371 -0.000057396 0.000038812 0.000011218 0.000003852 0.000014296 -0.000031910 -0.000015279 0.000034648 0.000034739 0.000026540 -0.000022706 0.000057684 -0.000019131 -0.000000973 -0.000001014 -0.000046589 0.000007834 0.000055258 0.000020026 0.000000150 -0.000089747 -0.000039556 0.000002737 -0.000070934 0.000019606 0.000004938 -0.000063167 0.000025017 -0.000019467 0.000143577 0.000014683 -0.000003281 0.000015281 -0.000012950 -0.000005353 -0.000042211 0.000033241 -0.000019425 0.000045887 -0.000017564 -0.000001292 0.000006716 -0.000001552 -0.000000440 -0.000013599 -0.000003701 0.000004970 -0.000006563 0.000007615 0.000004241 0.000003525 -0.000000581 -0.000005425 -0.000002914 -0.000014739 -0.000002479 0.000005518 0.000006621 -0.000002152 0.000001672 -0.000004784 0.000001913 355.9678999999998 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,2,1,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrBrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s1s13s14;s2s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000231770 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.9678999999998 0 1 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,2,1,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrBrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s1s13s14;s2s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14784.inp" -scrdir="/scratch/" chk=000231770-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 000231770 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 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000200 0.000051 0.045919 0.014901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.416720e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1018.3955230279 202 462 202 61 61 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 28 28 28 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 0 355.9678999999998 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,2,1,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrBrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s1s13s14;s2s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.899925 0.000000 6.963691 9.077657 0.000000 4.785804 9.745426 2.407786 0.000000 9.670071 4.793667 4.296557 5.130651 0.000000 6.290605 8.635798 1.276868 1.506752 3.881424 0.000000 8.536809 6.258631 2.835187 3.840501 1.465927 2.478279 0.000000 7.190509 7.208025 2.405825 2.585336 2.546217 1.485641 1.370988 0.000000 4.240055 9.714563 3.719086 1.421147 5.444097 2.586034 4.407408 3.036992 0.000000 4.237644 11.067479 2.795950 1.421833 6.363795 2.503480 4.981194 3.860285 2.443265 0.000000 9.697697 4.238352 5.280360 5.541368 1.426409 4.571495 2.546780 3.090304 5.486081 6.901814 0.000000 10.979716 4.238813 5.066194 6.325051 1.425065 4.949598 2.486630 3.791718 6.785409 7.451054 2.443398 0.000000 2.919760 10.980469 4.872444 2.464949 6.835596 3.871827 5.818529 4.448237 1.411417 2.826093 6.784671 8.189810 0.000000 2.923885 12.200370 4.203087 2.466278 7.591915 3.815695 6.265692 5.049318 2.831926 1.407288 7.979859 8.750937 2.462702 0.000000 10.980251 2.921747 6.630945 6.939112 2.468868 5.972695 3.829939 4.494641 6.810198 8.306495 1.406833 2.824261 8.060812 9.366782 0.000000 12.139132 2.923091 6.464755 7.588305 2.474522 6.273349 3.795216 5.011169 7.905959 8.775520 2.832521 1.409795 9.286745 10.040445 2.462335 0.000000 1.959693 12.143640 5.046449 2.826112 7.776208 4.331150 6.598572 5.266430 2.431064 2.426700 7.911120 9.057646 1.410268 1.412717 9.240897 10.250402 0.000000 12.123282 1.958764 7.121664 7.835123 2.834915 6.686900 4.299938 5.275647 7.899532 9.135118 2.432018 2.426924 9.213506 10.298221 1.413857 1.410448 10.315423 0.000000 8.897147 6.795816 2.432520 4.111908 2.193338 2.612696 1.100347 2.096546 4.967975 5.012694 3.502234 2.657757 6.351380 6.384365 4.662085 4.066414 6.937615 4.869685 0.000000 6.913923 7.074850 3.369045 2.780263 2.834555 2.230998 2.147489 1.094205 2.676689 4.189108 2.836554 4.233530 4.031970 5.168435 4.204024 5.260273 5.085652 5.229942 3.086413 0.000000 5.071440 8.830438 4.108922 2.196612 4.836743 2.847987 4.039304 2.721960 1.093823 3.447037 4.650882 6.237497 2.152137 3.925389 5.910187 7.238151 3.410900 7.082203 4.803984 2.006257 0.000000 5.104987 11.266240 2.410470 2.162289 6.483155 2.654109 5.032933 4.134409 3.425637 1.094803 7.223788 7.411486 3.920651 2.181102 8.626084 8.789029 3.428837 9.310808 4.823150 4.704323 4.343316 0.000000 8.829756 5.077875 5.197818 4.980022 2.192087 4.270398 2.798218 2.819462 4.691590 6.388911 1.094955 3.443706 5.911153 7.340046 2.156522 3.927338 7.118460 3.417920 3.880184 2.200327 3.760075 6.860349 0.000000 11.176619 5.089931 4.784334 6.417390 2.181491 4.948762 2.683926 4.054393 7.088804 7.391274 3.438727 1.096238 8.499143 8.752227 3.920496 2.166923 9.224678 3.419106 2.383680 4.726788 6.692153 7.191136 4.355294 0.000000 3.020247 11.147297 5.849752 3.456441 7.314810 4.762940 6.458090 5.100410 2.180681 3.919502 7.056051 8.713752 1.093425 3.451698 8.235017 9.706725 2.179273 9.479113 7.111742 4.482738 2.478148 5.014074 6.085554 9.133961 0.000000 3.027291 13.199979 4.846010 3.458140 8.531787 4.682222 7.159411 6.008633 3.925361 2.178865 8.998604 9.629638 3.451718 1.093448 10.394217 10.952870 2.182090 11.280898 7.163778 6.210801 5.018752 2.526290 8.396274 9.547041 4.352408 0.000000 11.182287 3.019755 7.444623 7.463168 3.460484 6.661028 4.720294 5.177524 7.135048 8.867320 2.176991 3.917805 8.281783 9.823055 1.093569 3.450241 9.546372 2.180760 5.633935 4.683014 6.146292 9.292967 2.486181 5.014032 8.312701 10.881967 0.000000 13.125523 3.029082 7.176434 8.502265 3.464840 7.128037 4.666376 5.952827 8.907103 9.627695 3.925914 2.180251 10.300068 10.931183 3.452723 1.093400 11.216410 2.180822 4.744157 6.289333 8.281187 9.553674 5.020701 2.501050 10.755952 11.805593 4.352385 0.000000 C15H10Br2O 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 0 355.9678999999998 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,2,1,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrBrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s1s13s14;s2s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8847195 0.0498992 0.0472361 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= 8001 NPrTT= 40281 LenC2= 6956 LenP2D= 22664. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 7.92D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -678.434639125409 -677.746085361743 0.688553763666 -678.355404052550 -0.609318690807 -678.568530916311 -0.213126863761 -678.665178036855 -0.096647120545 -678.684788357971 -0.019610321116 -678.688893988777 -0.004105630806 -678.689769283841 -0.000875295063 -678.689862939360 -0.000093655519 -678.689867534993 -0.000004595633 -678.689868485176 -0.000000950184 -678.689869002036 -0.000000516860 -678.689869128134 -0.000000126098 -678.689869139184 -0.000000011051 -678.689869140726 -0.000000001542 -678.689869140854 -0.000000000128 -678.689869140876 -0.000000000023 -678.689869141 17 6.575418009592e+02 -3.603764644549e+03 1.249137451421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523138. IVT= 143770 IEndB= 143770 NGot= 402653184 MDV= 192312659 LenX= 192312659 LenY= 192271414 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652698 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388045. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.15D-09 XBig12= 1.41D+03 2.92D+01. AX will form 87 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.89D-15 1.15D-09 XBig12= 1.95D+02 3.23D+00. 84 vectors produced by pass 2 Test12= 9.89D-15 1.15D-09 XBig12= 1.39D+00 2.03D-01. 84 vectors produced by pass 3 Test12= 9.89D-15 1.15D-09 XBig12= 1.64D-03 4.71D-03. 71 vectors produced by pass 4 Test12= 9.89D-15 1.15D-09 XBig12= 2.45D-07 8.35D-05. 18 vectors produced by pass 5 Test12= 9.89D-15 1.15D-09 XBig12= 2.31D-11 5.05D-07. 2 vectors produced by pass 6 Test12= 9.89D-15 1.15D-09 XBig12= 4.44D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 478.943 2.879 191.833 -0.818 0.097 68.733 789.590 11.949 434.451 -2.375 0.188 99.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1597.800S 2017-12-21T01:36:56.000+01:00 -18.75320 -9.99491 -9.98315 -9.98086 -9.94610 -9.94056 -9.93922 -9.93884 -9.93856 -9.93747 -9.93700 -9.93695 -9.93690 -9.93466 -9.92840 -9.92488 -0.94687 -0.82081 -0.81549 -0.77429 -0.76439 -0.73698 -0.70979 -0.70567 -0.69929 -0.67863 -0.60911 -0.58393 -0.57787 -0.56731 -0.54018 -0.50694 -0.48540 -0.46857 -0.44523 -0.43643 -0.43338 -0.42540 -0.41440 -0.40619 -0.40188 -0.38583 -0.37914 -0.37803 -0.36877 -0.35148 -0.34731 -0.34161 -0.33319 -0.33054 -0.32057 -0.31131 -0.28612 -0.26814 -0.26546 -0.26432 -0.25848 -0.25393 -0.23283 -0.22133 -0.21129 -0.12754 -0.07931 -0.06749 -0.06285 -0.05920 -0.05652 -0.03002 0.01679 0.03536 0.03788 0.04581 0.04947 0.05066 0.05271 0.06367 0.08229 0.08404 0.09740 0.09928 0.10924 0.13588 0.14151 0.14561 0.14991 0.15483 0.15890 0.15960 0.17234 0.18407 0.19522 0.20899 0.21919 0.23681 0.24262 0.25214 0.25967 0.26290 0.26521 0.27781 0.28434 0.29313 0.29482 0.29987 0.31067 0.31309 0.31842 0.32393 0.32654 0.33344 0.33411 0.34087 0.34494 0.35746 0.36403 0.37014 0.37124 0.37353 0.37706 0.37955 0.38383 0.39077 0.39540 0.39885 0.40706 0.40780 0.41105 0.41376 0.42447 0.44574 0.44662 0.45131 0.45912 0.46930 0.47397 0.48017 0.48477 0.49977 0.50135 0.51658 0.52959 0.54728 0.56465 0.58135 0.59376 0.60495 0.63088 0.64267 0.66143 0.67011 0.68754 0.72342 0.73642 0.73966 0.75010 0.77040 0.82977 0.83025 0.87599 0.89256 0.90744 0.92164 0.92985 0.93238 0.95496 0.96190 0.98027 1.01807 1.02055 1.03317 1.03758 1.09765 1.12886 1.14629 1.19432 1.20603 1.22663 1.28359 1.31403 1.36948 1.41650 1.43361 1.50099 1.66708 7.44271 7.63116 22.23489 22.36272 22.45873 22.48176 22.53813 22.54147 22.54437 22.57831 22.62281 22.67308 22.68027 22.68605 22.73749 22.75800 22.76931 41.54569 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 Br Br O C C C C C C C C C C C C C C C H H H H H H H H H H 0.026848 0.029982 -0.245465 0.305805 0.494285 0.098715 -0.271853 -0.304718 -0.328918 -0.342235 -0.365629 -0.379924 -0.199443 -0.192873 -0.190256 -0.194910 -0.212704 -0.219538 0.273145 0.206220 0.224320 0.287942 0.232895 0.247728 0.253635 0.256500 0.253927 0.256519 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 Br Br O C C C C C C C C C C C C C C C 0.026848 0.029982 -0.245465 0.305805 0.494285 0.098715 0.001292 -0.098498 -0.104598 -0.054292 -0.132733 -0.132196 0.054192 0.063627 0.063671 0.061608 -0.212704 -0.219538 0.00000 -4.50498371e-01 -7.02156568e-01 4.65025563e-04 4.78943196e+02 2.87879602e+00 1.91832509e+02 -8.17575271e-01 9.65814975e-02 6.87330988e+01 -5.9336 -0.9486 -0.0007 -0.0004 0.0002 2.5781 8.9279 22.0285 30.1383 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 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 8.5516 22.0138 30.1288 49.7605 74.5874 118.3603 126.6174 142.1776 165.6923 201.8894 247.4872 258.7858 273.1428 325.7933 335.6820 366.1945 404.0119 407.9623 467.0108 471.1831 502.5684 519.2162 607.3445 621.6534 625.2459 665.4778 689.7719 714.8802 742.9424 784.9822 824.5600 827.6232 833.9653 857.7559 877.9971 890.7637 958.5004 961.6139 973.1092 991.7011 994.5354 1001.7492 1017.5464 1026.8300 1060.0247 1063.1475 1109.4166 1115.1158 1185.2682 1192.1355 1217.5751 1223.1955 1286.7461 1298.3447 1312.4548 1331.2470 1367.4719 1374.6235 1393.7891 1401.4898 1469.4757 1475.0430 1514.5844 1564.4455 1574.2686 1589.1220 1593.7023 1635.8552 3098.5241 3137.6410 3143.5063 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