Gaussian 09 GINC-KIMIK2069 CBGUSER 000182451 EM64L-G09RevD.01 17-Oct-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 431.70099999999985 0 1 AuxInfo=1/0/N:10,8,6,7,9,12,11,13,1,2,3,4,5/E:(11,12)/CRV:6.3,7.3,8.3,13.1/rA:23BrBrBrBrO1CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s5s9;s2s11;s3s4s12;s7;s7;s6;s6;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17565.inp" -scrdir="/scratch/" chk=000182451.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 000182451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 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 3 3 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 (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 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 9 12 13 13 11 7 8 16 17 9 14 15 10 18 19 11 20 21 22 23 12 13 1.9725 1.8857 1.8795 1.8963 1.1998 1.5355 1.5352 1.1069 1.1091 1.5258 1.1127 1.1101 1.5266 1.1078 1.1086 1.5249 1.1164 1.0957 1.0964 1.0964 1.5165 1.3311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 16 6 6 6 9 9 14 6 6 6 10 10 18 1 1 1 7 7 11 8 8 8 21 21 22 5 5 9 2 2 11 3 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 16 17 16 17 17 9 14 15 14 15 15 10 18 19 18 19 19 7 11 20 11 20 20 21 22 23 22 23 23 9 12 12 11 13 13 4 12 12 111.0441 110.358 109.8719 109.7083 109.4797 106.2618 111.4693 109.7883 109.7653 109.9153 110.0105 105.7327 111.5153 110.0656 109.8451 109.7298 109.6492 105.8798 110.3243 105.8606 105.552 112.3908 110.8575 111.5148 111.8078 111.0881 111.6576 107.3236 107.4972 107.2246 124.7599 121.1612 114.0763 112.7238 123.4107 123.8354 113.9643 125.1124 120.9232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 14 14 14 15 15 15 6 6 6 18 18 18 19 19 19 1 1 7 7 20 20 5 5 9 9 2 2 11 11 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 9 14 15 9 14 15 9 14 15 10 18 19 10 18 19 10 18 19 1 11 20 1 11 20 1 11 20 21 22 23 21 22 23 21 22 23 5 12 5 12 5 12 2 13 2 13 3 4 3 4 177.2029 -60.7578 55.0589 55.3211 177.3604 -66.823 -61.5326 60.5068 176.3234 179.7615 -58.2118 57.9893 -57.9785 64.0482 -179.7508 58.267 -179.7063 -63.5052 -170.9436 71.1647 -54.3866 67.0905 -50.8012 -176.3525 -48.9411 -166.8329 67.6159 60.3884 -179.7409 -60.097 -61.8318 58.0389 177.6828 -177.726 -57.8554 61.7886 -96.4924 82.924 24.0099 -156.5737 149.2023 -31.3813 75.8606 -102.2006 -103.579 78.3598 0.8446 -179.0087 178.7022 -1.1511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 4465 NPrTT= 20746 LenC2= 4313 LenP2D= 14565. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 154 RedAO= T EigKep= 2.09D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00301 0.00372 0.00415 0.00474 0.00748 0.01912 0.02712 0.03216 0.03536 0.03586 0.03652 0.04120 0.04371 0.04793 0.04829 0.04939 0.05513 0.05553 0.06024 0.08117 0.08247 0.08313 0.11361 0.12055 0.12197 0.12210 0.13559 0.15897 0.16001 0.16030 0.17017 0.17525 0.19039 0.20417 0.21150 0.21914 0.22198 0.22514 0.24266 0.24843 0.25077 0.25179 0.25742 0.28280 0.29000 0.29548 0.29885 0.30437 0.31179 0.31923 0.32418 0.32596 0.32752 0.32838 0.33035 0.33210 0.34089 0.34111 0.34199 0.45736 0.63273 0.85301 RFO step: Lambda=-3.06718806D-07. 1 2 0.00087504 0.00000045 0.00000044 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.90851 3.67818 3.65360 3.69906 2.37115 2.93418 2.92222 2.09714 2.09191 2.88591 2.08792 2.08975 2.91705 2.09555 2.09447 2.90249 2.07886 2.09100 2.08853 2.09016 2.88199 2.57373 1.94814 1.91821 1.91698 1.90455 1.90596 1.86819 1.95631 1.91185 1.91024 1.90620 1.89657 1.88111 1.96340 1.90823 1.90379 1.91383 1.91314 1.85846 1.92310 1.79975 1.77788 2.00058 1.97860 1.96095 1.93936 1.94284 1.93707 1.88057 1.88009 1.88122 2.12344 2.09949 2.05850 1.97130 2.11637 2.19267 1.98218 2.18510 2.11446 3.11693 -1.04749 1.01142 1.00128 3.12005 -1.10422 -1.04967 1.06910 3.12801 3.13863 -1.01388 1.01196 -1.02099 1.10969 3.13552 1.01566 -3.13685 -1.11102 -3.02101 1.24189 -1.04146 1.14016 -0.88013 3.11971 -0.90760 -2.92789 1.07195 1.04787 -3.13919 -1.04378 -1.07963 1.01650 3.11190 -3.11396 -1.01783 1.07757 -1.75493 1.32314 0.33550 -2.86961 2.62739 -0.57772 0.98103 -2.07999 -2.09794 1.12422 0.05833 -3.02166 3.11312 0.03313 -0.00002 -0.00003 -0.00007 -0.00009 -0.00015 -0.00006 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00007 -0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00021 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00008 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 -0.00017 0.00003 0.00002 -0.00005 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 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 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00014 0.00014 -0.00009 -0.00005 -0.00006 -0.00005 0.00002 0.00006 -0.00013 0.00003 0.00001 -0.00005 0.00002 0.00001 0.00004 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00007 0.00002 0.00003 0.00004 0.00002 -0.00003 -0.00006 0.00000 0.00011 -0.00001 -0.00006 0.00001 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00009 -0.00012 0.00005 -0.00013 0.00014 0.00014 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00014 -0.00011 -0.00004 0.00000 0.00002 0.00003 0.00000 -0.00005 0.00029 0.00024 0.00033 0.00028 0.00023 0.00032 0.00029 0.00024 0.00033 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00068 -0.00037 -0.00059 -0.00063 -0.00033 -0.00054 -0.00061 -0.00031 -0.00052 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 0.00003 0.00041 -0.00023 0.00015 -0.00002 0.00036 0.00012 0.00030 -0.00025 -0.00007 0.00002 0.00047 -0.00018 0.00027 -0.00008 -0.00019 -0.00035 -0.00046 -0.00029 -0.00013 0.00008 0.00001 -0.00006 0.00026 -0.00008 0.00005 0.00003 -0.00002 0.00000 0.00038 -0.00010 -0.00002 0.00000 -0.00002 0.00001 -0.00030 0.00007 0.00006 0.00005 -0.00002 -0.00005 -0.00012 0.00028 0.00012 -0.00012 -0.00022 0.00000 -0.00006 0.00015 -0.00002 -0.00007 -0.00003 -0.00002 -0.00002 0.00000 -0.00020 -0.00026 0.00018 0.00052 -0.00036 -0.00005 0.00013 -0.00002 -0.00001 -0.00006 0.00000 0.00036 0.00035 -0.00069 0.00001 -0.00004 0.00002 0.00015 -0.00018 0.00002 -0.00007 -0.00009 -0.00016 -0.00013 -0.00015 -0.00023 -0.00006 -0.00007 -0.00015 0.00028 0.00033 0.00025 0.00039 0.00044 0.00036 0.00021 0.00026 0.00018 -0.00032 -0.00018 -0.00034 -0.00050 -0.00036 -0.00052 -0.00030 -0.00016 -0.00032 -0.00005 -0.00001 0.00007 -0.00010 -0.00006 0.00001 -0.00005 -0.00001 0.00006 -0.00050 -0.00017 -0.00053 -0.00020 0.00004 0.00037 -0.00052 -0.00036 -0.00084 -0.00069 0.00037 0.00061 0.00021 0.00044 -0.00011 -0.00005 -0.00021 -0.00055 -0.00033 -0.00019 0.00003 0.00003 0.00000 0.00014 -0.00005 0.00006 -0.00001 0.00000 0.00001 0.00042 -0.00011 0.00001 0.00002 0.00001 0.00002 -0.00030 -0.00001 0.00008 0.00007 0.00002 -0.00003 -0.00014 0.00021 0.00012 -0.00001 -0.00023 -0.00006 -0.00005 0.00010 0.00000 -0.00005 -0.00002 0.00000 -0.00003 -0.00009 -0.00032 -0.00021 0.00005 0.00066 -0.00022 -0.00003 0.00009 0.00000 0.00000 -0.00005 -0.00001 0.00035 0.00049 -0.00081 -0.00003 -0.00003 0.00003 0.00018 -0.00018 -0.00003 0.00022 0.00016 0.00016 0.00015 0.00009 0.00009 0.00023 0.00017 0.00018 0.00030 0.00034 0.00027 0.00041 0.00044 0.00038 0.00023 0.00027 0.00020 -0.00100 -0.00056 -0.00092 -0.00113 -0.00069 -0.00106 -0.00091 -0.00047 -0.00084 -0.00005 -0.00002 0.00003 -0.00011 -0.00008 -0.00003 -0.00006 -0.00002 0.00003 -0.00047 0.00024 -0.00076 -0.00005 0.00002 0.00073 -0.00040 -0.00007 -0.00110 -0.00076 0.00039 0.00107 0.00003 0.00071 3.90840 3.67814 3.65339 3.69851 2.37082 2.93399 2.92225 2.09717 2.09191 2.88605 2.08787 2.08980 2.91704 2.09555 2.09447 2.90291 2.07875 2.09101 2.08855 2.09017 2.88201 2.57343 1.94813 1.91830 1.91706 1.90456 1.90593 1.86805 1.95652 1.91196 1.91023 1.90597 1.89651 1.88107 1.96349 1.90823 1.90374 1.91381 1.91314 1.85843 1.92301 1.79943 1.77767 2.00062 1.97926 1.96073 1.93933 1.94293 1.93707 1.88057 1.88004 1.88121 2.12379 2.09998 2.05770 1.97127 2.11634 2.19270 1.98236 2.18492 2.11442 3.11715 -1.04733 1.01158 1.00144 3.12014 -1.10413 -1.04944 1.06927 3.12818 3.13893 -1.01354 1.01223 -1.02058 1.11013 3.13591 1.01588 -3.13659 -1.11081 -3.02201 1.24133 -1.04239 1.13903 -0.88082 3.11865 -0.90851 -2.92836 1.07111 1.04782 -3.13921 -1.04375 -1.07974 1.01642 3.11187 -3.11402 -1.01785 1.07760 -1.75540 1.32338 0.33474 -2.86967 2.62742 -0.57699 0.98063 -2.08006 -2.09904 1.12346 0.05872 -3.02059 3.11315 0.03384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000039 0.002998 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.551524e-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 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 9 12 13 13 11 7 8 16 17 9 14 15 10 18 19 11 20 21 22 23 12 13 2.0683 1.9464 1.9334 1.9575 1.2548 1.5527 1.5464 1.1098 1.107 1.5272 1.1049 1.1058 1.5436 1.1089 1.1083 1.5359 1.1001 1.1065 1.1052 1.1061 1.5251 1.362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 7 7 7 8 8 16 6 6 6 9 9 14 6 6 6 10 10 18 1 1 1 7 7 11 8 8 8 21 21 22 5 5 9 2 2 11 3 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 16 17 16 17 17 9 14 15 14 15 15 10 18 19 18 19 19 7 11 20 11 20 20 21 22 23 22 23 23 9 12 12 11 13 13 4 12 12 111.6203 109.9055 109.8351 109.1226 109.2033 107.0394 112.0882 109.5407 109.4489 109.217 108.6655 107.7799 112.4944 109.3335 109.0792 109.6543 109.615 106.482 110.1855 103.118 101.8651 114.6245 113.3655 112.3539 111.1174 111.3166 110.9861 107.749 107.721 107.786 121.6639 120.2919 117.9435 112.9472 121.2592 125.6307 113.5707 125.197 121.1494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 14 14 14 15 15 15 6 6 6 18 18 18 19 19 19 1 1 7 7 20 20 5 5 9 9 2 2 11 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 9 14 15 9 14 15 9 14 15 10 18 19 10 18 19 10 18 19 1 11 20 1 11 20 1 11 20 21 22 23 21 22 23 21 22 23 5 12 5 12 5 12 2 13 2 13 3 4 3 178.5868 -60.0166 57.9501 57.3693 178.7659 -63.2674 -60.1417 61.2549 179.2215 179.8304 -58.0908 57.981 -58.4983 63.5805 179.6523 58.1928 -179.7284 -63.6566 -173.0912 71.1548 -59.6715 65.3264 -50.4276 178.746 -52.0016 -167.7556 61.418 60.0385 -179.8621 -59.8044 -61.8584 58.2409 178.2987 -178.4167 -58.3174 61.7404 -100.5502 75.8103 19.2228 -164.4167 150.5385 -33.1009 56.2092 -119.1747 -120.2034 64.4128 3.3422 -173.1282 178.3685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 431.70099999999985 AuxInfo=1/0/N:10,8,6,7,9,12,11,13,1,2,3,4,5/E:(11,12)/CRV:6.3,7.3,8.3,13.1/rA:23BrBrBrBrO1CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s5s9;s2s11;s3s4s12;s7;s7;s6;s6;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.741255 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0.12226 -0.04811 0.04803 0.00118 0.05869 0.02745 0.01813 0.03860 -0.00059 0.04235 0.03060 -0.08372 0.03285 0.00788 -0.00089 0.01242 0.02263 -0.00345 0.00309 0.00680 0.01403 0.00506 0.00584 -0.00800 -0.00385 -0.00692 -0.00703 -0.01180 0.02572 0.01243 -0.01020 -0.00955 0.01344 -0.01378 0.01415 -0.06493 0.02603 0.02378 -0.06925 -0.03455 0.02702 -0.02246 0.03108 0.00959 -0.03172 -0.15093 0.03516 0.01117 -0.00446 -0.04429 0.00763 -0.16001 -0.07857 0.18108 -0.14520 -0.03635 -0.53808 0.36238 0.42526 0.63848 0.78570 -0.29944 -0.38427 -0.18259 0.26255 0.41312 -0.21357 -0.01099 -0.04542 0.01786 -0.00427 0.00301 0.00492 0.01144 -0.01049 -0.00976 0.00971 -0.00440 0.00243 -0.00176 0.00063 0.00011 -0.00012 0.00001 0.00018 0.00033 0.00015 -0.00020 0.00013 0.00382 -0.00306 -0.00193 -0.00133 -0.00180 0.00083 -0.00213 0.00081 0.00630 0.00953 0.01372 -0.01277 -0.02647 -0.00517 -0.00448 -0.00163 -0.02675 -0.02138 -0.01449 0.04718 -0.01610 -0.02452 -0.00630 -0.07372 -0.00035 0.06877 -0.08777 -0.03529 0.07512 0.05455 -0.01118 0.09845 -0.05727 -0.05222 -0.00903 -0.00491 0.00142 -0.00071 0.00317 0.00303 -0.00305 -0.00039 -0.00573 0.00399 0.02579 -0.00092 0.15133 0.07884 -0.15204 0.10108 0.01597 -0.18831 -0.00980 0.05575 0.10447 -0.04102 -0.12111 -0.37940 0.08892 -0.60135 0.10288 -0.26492 0.01075 -0.50812 0.14766 1.61669 -0.86792 -0.20146 0.18072 0.86873 0.07021 0.29019 1.13425 -0.05019 -0.07709 0.23586 -0.28853 0.23514 -0.00825 -0.14434 -0.14891 -0.07690 0.23996 -0.16184 -0.01394 -0.33455 0.16121 0.23709 -0.05604 -0.12622 -0.08315 0.36217 -0.16938 0.47432 -0.07144 -0.14273 0.41156 0.30435 -0.23073 0.24188 -0.15471 0.17287 0.54678 -0.15223 -0.58243 0.15407 0.06857 0.03394 -0.48173 -0.14089 -0.21156 0.13238 0.04957 0.18954 0.48662 -0.43790 0.78703 0.83379 -0.62727 0.66326 -0.06431 1.04994 -0.68442 -0.36618 -1.16831 -1.45823 0.67754 0.13612 0.12679 0.06777 -0.27489 0.09216 -0.06257 0.14834 -0.04982 -0.05184 -0.03156 -0.01181 -0.03961 0.04542 0.06301 -0.10877 0.07532 -0.04626 -0.02006 -0.00695 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21511 0.77261 1.33044 0.97871 1.34291 0.50185 0.20664 0.50560 0.02533 0.01753 0.02943 1.21655 0.79767 1.11427 1.18944 1.34823 0.27860 0.35324 0.50109 0.01845 0.00521 0.01576 1.21691 0.78801 1.00775 1.30386 1.34113 0.18507 0.44581 0.50664 0.01181 0.00648 0.01214 1.21739 0.78704 1.09714 1.20417 1.36091 0.25097 0.37455 0.51761 0.02156 0.01447 0.01739 1.13249 0.85912 0.98213 0.84623 1.25481 1.00927 1.12820 0.36774 0.32106 0.18680 1.17428 0.81421 0.72513 0.61721 0.87632 0.86700 0.92209 0.07931 0.08314 0.19222 1.17428 0.81416 0.72396 0.62363 0.83104 0.89565 0.94143 0.01426 0.11866 0.17983 1.17428 0.81427 0.72408 0.60979 0.85999 0.88166 0.92088 0.08908 0.09448 0.19182 1.17449 0.81387 0.72284 0.81227 0.89971 0.75658 0.90844 0.11025 0.18472 0.25035 1.17422 0.81433 0.72565 0.68226 0.91883 0.87829 0.92366 0.21704 0.14433 0.22822 1.17458 0.81380 0.79107 0.33199 0.86982 0.72276 0.89437 -0.01433 0.16163 0.01553 1.17442 0.81388 0.74062 0.57628 0.83874 0.87721 0.85768 0.03926 -0.05335 0.20670 1.17449 0.81397 0.72703 0.84912 0.76458 0.88512 0.88989 0.08090 0.08792 0.28479 0.50596 0.24644 0.50923 0.25966 0.51494 0.28814 0.51364 0.25496 0.51440 0.28836 0.51351 0.28067 0.50448 0.16043 0.51502 0.27187 0.51469 0.26193 0.51431 0.26708 1.2840 1.1772 1.6780 2.4187 -107.3864 -116.1666 -119.6016 0.6553 0.5165 0.6658 6.9985 -1.7817 -5.2167 0.6553 0.5165 0.6658 166.4906 -1.1413 -41.4528 53.0031 -3.1691 -16.5231 64.6580 3.4611 -16.9844 -3.5725 -4309.0065 -2154.5555 -524.0980 18.8249 2.6590 68.7837 4.1474 13.7766 -4.4520 -1068.4760 -837.0025 -451.8894 23.9183 3.3841 15.8858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.70099999999985 AuxInfo=1/0/N:10,8,6,7,9,12,11,13,1,2,3,4,5/E:(11,12)/CRV:6.3,7.3,8.3,13.1/rA:23BrBrBrBrO1CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s5s9;s2s11;s3s4s12;s7;s7;s6;s6;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.045961 0.000000 5.816106 3.488657 0.000000 5.096902 4.750193 3.255212 0.000000 3.617017 3.276353 5.224442 4.163664 0.000000 4.400321 6.107969 6.739268 4.035758 3.344588 0.000000 2.964770 5.348562 6.538408 4.382382 2.877855 1.552700 0.000000 5.512457 7.498809 8.271404 5.476520 4.499199 1.546375 2.563496 0.000000 2.068292 4.064828 5.155391 3.486587 2.440668 2.554682 1.527157 3.925399 0.000000 6.897005 8.465825 8.830399 5.821537 5.458287 2.569168 3.946378 1.543638 5.123549 0.000000 2.842341 2.903287 4.389743 3.292247 1.254760 3.207763 2.577983 4.610395 1.535934 5.619345 0.000000 3.455509 1.946411 2.937427 2.905967 2.414699 4.467905 3.959793 5.958591 2.623032 6.821461 1.525082 0.000000 4.358775 2.897351 1.933399 1.957459 3.504197 4.834386 4.632967 6.370005 3.316626 7.020738 2.569216 1.361959 0.000000 3.154285 5.340396 7.057225 5.175170 2.614540 2.186150 1.104879 2.804440 2.159565 4.239803 2.754444 4.258274 5.163938 0.000000 3.015743 6.112817 7.211147 5.021083 3.920925 2.185683 1.105847 2.786841 2.153157 4.229291 3.501711 4.767144 5.367333 1.786016 0.000000 4.671449 6.389912 6.458721 3.486208 4.018554 1.109758 2.194489 2.178806 2.787987 2.796998 3.586992 4.579254 4.646977 3.104175 2.545876 0.000000 4.769641 5.681004 6.320178 3.738912 2.779289 1.106992 2.191519 2.177801 2.807573 2.794747 2.887082 4.076800 4.444231 2.530983 3.101155 1.782404 0.000000 5.529624 8.053789 8.804915 5.994160 5.224027 2.180918 2.785672 1.108919 4.200266 2.182661 5.177217 6.515564 6.915090 3.131811 2.550010 2.530399 3.092417 0.000000 5.609448 7.501941 8.700302 6.140734 4.343486 2.177194 2.780585 1.108344 4.209878 2.181725 4.717373 6.170204 6.777209 2.564498 3.100869 3.091285 2.526603 1.776382 0.000000 2.534495 4.425237 4.749566 2.852499 3.300848 2.848030 2.207932 4.277086 1.100086 5.312046 2.203299 2.770773 3.011382 3.103309 2.544662 2.630964 3.192494 4.451141 4.799978 0.000000 7.112835 8.712273 8.659954 5.496571 5.931698 2.838035 4.277570 2.199531 5.285636 1.106510 5.884939 6.937093 6.935653 4.810720 4.460803 2.612084 3.161387 2.549447 3.109046 5.242585 0.000000 7.711281 9.448457 9.930645 6.923153 6.354413 3.532682 4.759392 2.201057 6.058233 1.105202 6.597868 7.859659 8.109961 4.925143 4.909914 3.812498 3.809871 2.528569 2.528162 6.294838 1.786461 0.000000 7.173270 8.200737 8.553181 5.657693 5.167011 2.833995 4.272209 2.197533 5.291760 1.106064 5.481164 6.611157 6.797324 4.457662 4.796680 3.161093 2.606567 3.108343 2.545601 5.542414 1.786839 1.786521 0.000000 0.2827520 0.1813715 0.1312997 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 20746 LenC2= 4287 LenP2D= 14414. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 154 RedAO= T EigKep= 2.10D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -438.716729950366 -438.356461895006 0.360268055360 -438.808570099419 -0.452108204413 -438.973936680366 -0.165366580947 -438.989646156116 -0.015709475750 -439.000473074850 -0.010826918734 -439.000627962726 -0.000154887876 -439.000747160182 -0.000119197456 -439.000752160225 -0.000005000043 -439.000752949501 -0.000000789276 -439.000752962229 -0.000000012728 -439.000752972395 -0.000000010165 -439.000752972992 -0.000000000598 -439.000752973067 -0.000000000075 -439.000752973062 0.000000000005 -439.000752973 15 4.020870647428e+02 -2.355941944308e+03 8.374601173188e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181532. IVT= 91592 IEndB= 91592 NGot= 402653184 MDV= 331333513 LenX= 331333513 LenY= 331309356 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.05147974e-01 4.63138599e-01 6.60183809e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.007573065 -0.020649306 0.007018892 -0.019077924 -0.012555075 -0.006114671 -0.022494979 0.009344817 0.004559367 0.017490542 0.013718273 0.002544218 0.027795417 -0.009568027 -0.074832706 0.000516904 0.000060315 -0.003559956 0.005041474 -0.008409053 -0.001018148 0.001236665 -0.002132724 -0.000665752 0.015899113 0.016496910 0.006480085 0.005873357 0.001870073 -0.001571476 -0.025638280 0.012025368 0.068440379 0.008290335 -0.013841081 -0.005257111 -0.003156437 0.009345339 0.004847977 -0.002730701 0.002697177 0.002488262 -0.002682446 0.002268838 0.000351548 0.000825664 0.000083444 0.001945632 0.001878411 -0.000665137 0.000401966 -0.000699241 -0.000292945 0.001277612 -0.001108075 0.000041195 -0.000350975 -0.000874659 -0.005709695 -0.007241863 -0.001791421 0.003136176 0.006097438 0.006207507 0.000318357 -0.000781309 -0.003228161 0.002416759 -0.005059408 0.074832706 0.015013160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -439.015271597241 -439.015312276940 -0.000040679699 -439.015306616235 0.000005660705 -439.015313233041 -0.000006616806 -439.015313335660 -0.000000102619 -439.015313371953 -0.000000036293 -439.015313374129 -0.000000002176 -439.015313374356 -0.000000000226 -439.015313374372 -0.000000000016 -439.015313374378 -0.000000000006 -439.015313374 10 4.014261132970e+02 -2.325164195169e+03 8.225387554930e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181532. IVT= 91592 IEndB= 91592 NGot= 402653184 MDV= 331333513 LenX= 331333513 LenY= 331309356 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= 11935 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 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 -18.800854 -10.041202 -10.037094 -10.004661 -9.986629 -9.917897 -9.906365 -9.900760 -9.887917 -0.998577 -0.840826 -0.789341 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0.690108 0.725418 0.757278 0.807175 0.837065 0.868649 0.879162 0.928041 0.947005 0.972548 0.988805 1.023891 1.027354 1.052568 1.078647 1.100603 1.137030 1.181975 1.197520 1.220253 1.292541 1.433399 1.651914 6.418693 7.046191 7.752171 8.366612 22.291849 22.480310 22.505843 22.562779 22.607437 22.628546 22.650039 22.667921 41.502247 29.116323 15.956610 15.959485 15.956389 15.957864 15.956920 15.957990 15.958763 15.957618 2.635049 0.958421 0.794232 0.903003 0.621125 1.141106 1.155750 1.247968 1.473478 1.482646 1.429328 1.222357 1.301260 1.084437 1.009341 1.303266 1.300298 1.175197 1.239200 1.347017 1.132510 0.972653 1.111541 1.372541 1.231951 1.051145 0.849392 0.872624 1.077218 1.160840 1.030198 0.728550 0.816094 0.891291 1.024395 0.799828 1.945855 1.041987 1.706553 1.481180 1.411809 1.522987 1.614860 1.481182 0.408387 0.244748 0.323571 0.369297 0.403023 0.334597 0.339624 0.365681 0.415837 0.375259 0.266439 0.648451 0.673930 0.860441 0.959972 1.209470 1.236773 1.224946 1.211695 1.343987 0.925740 1.109262 1.131890 1.266936 1.147669 1.363180 1.428887 1.255319 1.555305 1.377937 1.293087 1.233272 1.250490 1.407018 1.656886 1.568282 1.664135 1.467024 1.665809 1.518682 1.536356 1.432432 1.186654 1.461046 1.549368 1.292612 1.850072 1.497388 1.304652 1.242340 1.191242 1.915351 1.737628 2.053941 2.189244 1.753311 1.638272 1.941709 1.603326 2.137223 1.785298 1.595911 1.437691 1.865057 2.068849 2.167846 2.238665 2.052609 2.484826 2.578223 2.799220 3.003652 2.870596 3.017331 3.053613 3.048360 2.477732 3.087347 2.937796 2.582120 2.636915 2.576492 2.563240 2.658727 2.756703 2.721013 2.835590 5.114175 3.148487 3.247897 3.417206 3.592949 57.393604 57.407347 57.390681 57.397727 57.394278 57.388506 57.382765 57.371434 105.843845 4.014261132970D+02 PT1415.400S 2017-10-17T04:20:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Br Br Br O C C C C C C C C H H H H H H H H H H 0.073830 0.161504 0.174390 0.136784 -0.087858 -0.350909 -0.316893 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0.45201 0.45452 0.45953 0.46205 0.46681 0.48034 0.49385 0.50013 0.50149 0.52583 0.53193 0.54650 0.60158 0.64958 0.69011 0.72542 0.75728 0.80717 0.83706 0.86865 0.87916 0.92804 0.94701 0.97255 0.98881 1.02389 1.02735 1.05257 1.07865 1.10060 1.13703 1.18197 1.19752 1.22025 1.29254 1.43340 1.65191 6.41869 7.04619 7.75217 8.36661 22.29185 22.48031 22.50584 22.56278 22.60744 22.62855 22.65004 22.66792 41.50225 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 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 -18.80085 -10.04120 -10.03709 -10.00466 -9.98663 -9.91790 -9.90636 -9.90076 -9.88792 -0.99858 -0.84083 -0.78934 -0.78199 -0.77008 -0.73099 -0.70845 -0.68791 -0.64065 -0.59457 -0.55005 -0.52961 -0.49308 -0.47346 -0.45286 -0.42628 -0.42027 -0.40841 -0.39681 -0.38298 -0.37222 -0.36759 -0.36230 -0.34658 -0.33343 -0.31775 -0.30865 -0.30244 -0.30099 -0.29539 -0.28986 -0.28865 -0.28663 -0.26657 -0.26320 -0.25504 -0.24156 -0.24019 -0.14346 -0.11386 -0.09251 -0.08186 -0.03842 -0.01170 0.01336 0.01859 0.02498 0.03828 0.04448 0.04534 0.05090 0.05932 0.07240 0.07597 0.07662 0.08700 0.09145 0.09755 0.11781 0.13768 0.14499 0.15214 0.15832 0.15951 0.16811 0.17305 0.18266 0.18617 0.19414 0.20367 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0.00476 0.02265 -0.00298 -0.00133 -0.03031 0.01520 0.00386 -0.00090 -0.01584 0.00816 0.01446 -0.01579 -0.04910 0.05256 -0.03651 -0.00943 -0.03846 -0.05075 0.01783 -0.01104 -0.00226 -0.03425 -0.15209 0.03448 0.01719 0.00271 0.01181 0.10171 -0.18631 -0.08214 0.14009 0.17523 -0.07664 -0.65381 0.22649 0.39702 0.58424 0.79349 0.30881 0.40751 0.15015 -0.24963 0.37813 -0.21332 -0.00474 -0.03602 0.01816 -0.00792 0.01004 0.00491 0.01090 -0.01009 -0.00842 0.00923 -0.00308 0.00329 -0.00302 0.00088 0.00010 -0.00016 0.00004 0.00017 0.00031 0.00012 -0.00022 0.00013 0.00367 -0.00248 -0.00131 -0.00119 -0.00157 0.00011 -0.00211 0.00017 0.00618 0.00984 0.01462 -0.01190 -0.02753 -0.00411 -0.00454 0.00264 -0.03364 0.01421 -0.00011 0.05103 -0.01973 0.01428 0.02556 -0.06956 -0.03289 0.06531 -0.09338 -0.01892 0.04094 -0.07539 -0.04133 0.12481 -0.01764 0.00103 -0.00203 -0.00218 0.00017 -0.00404 0.00273 0.00317 -0.00128 0.00313 0.00477 0.00774 0.00442 0.06237 0.05688 0.07674 -0.09628 0.03276 0.07958 -0.14018 0.04358 -0.12462 -0.03129 -0.07629 -0.40925 -0.37650 0.06155 0.53579 0.01741 -0.28599 0.00431 -0.51059 0.06603 -1.33110 1.27929 -0.01218 -0.00494 -0.67301 0.22697 -0.28979 1.06415 0.03354 0.09220 0.05201 0.46937 0.21481 -0.12808 -0.03059 -0.10801 0.01363 0.18243 0.11051 -0.16850 -0.24676 0.09284 0.30281 -0.23464 0.15511 -0.25857 0.14886 -0.12952 0.41144 -0.24818 0.07286 -0.02197 0.53005 -0.18419 0.15447 -0.21308 0.13848 -0.49552 0.05460 -0.39963 -0.48426 0.00086 0.04733 -0.41378 -0.20177 -0.13810 0.01742 0.09546 0.21768 0.56353 -0.39817 0.88102 0.65406 -0.58305 -0.69758 0.08371 1.17892 -0.61444 -0.28563 -1.05660 -1.42823 -0.71137 -0.14409 0.07695 -0.01396 -0.25596 0.09928 -0.07779 0.10705 -0.04008 -0.00030 -0.04018 -0.01160 -0.03777 0.04597 0.05701 -0.10678 0.04713 -0.07222 -0.01207 -0.00738 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21707 0.76918 1.31108 0.99322 1.33154 0.50328 0.24715 0.51684 0.02677 0.01776 0.02904 1.21823 0.79230 1.15895 1.21921 1.25941 0.33181 0.39779 0.43837 0.01930 0.00798 0.01343 1.21904 0.78336 0.94477 1.33366 1.35748 0.16092 0.47948 0.51850 0.00837 0.00859 0.01077 1.21914 0.78432 1.14927 1.18388 1.31081 0.32392 0.38238 0.48460 0.02137 0.01010 0.01475 1.13259 0.85905 0.98410 0.87584 1.25995 0.98077 1.10912 0.38391 0.33380 0.21854 1.17430 0.81423 0.72505 0.62755 0.86902 0.86058 0.92400 0.06936 0.09178 0.19071 1.17428 0.81418 0.72562 0.62797 0.82500 0.89623 0.94635 0.01094 0.12084 0.17282 1.17430 0.81428 0.72425 0.61383 0.85188 0.87936 0.92008 0.08147 0.10436 0.18926 1.17458 0.81385 0.73069 0.80154 0.89045 0.72631 0.90657 0.11273 0.21893 0.22546 1.17426 0.81436 0.72453 0.68915 0.91048 0.87313 0.91755 0.21374 0.15147 0.22605 1.17467 0.81383 0.79201 0.35773 0.86642 0.69929 0.87778 -0.03196 0.15984 0.00329 1.17453 0.81391 0.74317 0.61328 0.83225 0.85619 0.83117 0.04633 0.01402 0.13446 1.17465 0.81398 0.73052 0.87255 0.74159 0.85872 0.86036 0.12461 0.11660 0.23322 0.50790 0.24470 0.51030 0.26181 0.51374 0.29491 0.51357 0.25682 0.51390 0.29021 0.51345 0.28046 0.50939 0.15941 0.51072 0.27980 0.51087 0.26818 0.51040 0.27385 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 Br Br Br Br O C C C C C C C C H H H H H H H H H H 0.037066 0.143217 0.175053 0.115464 -0.137671 -0.346593 -0.314230 -0.353070 -0.601120 -0.694708 0.287095 -0.059313 -0.526793 0.247399 0.227888 0.191346 0.229612 0.195892 0.206091 0.331204 0.209477 0.220947 0.215745 0.00000 5.03108548e-01 6.02206703e-01 6.72483643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2788 1.5307 1.7093 2.6268 -106.2429 -117.0125 -119.3920 -0.2067 1.6999 1.5488 7.9729 -2.7967 -5.1762 -0.2067 1.6999 1.5488 198.5011 5.8788 -48.1115 68.1384 1.7609 -22.5586 76.3701 5.0168 -18.7705 -4.7853 -4755.8821 -1953.3811 -739.2771 14.9582 -1.3877 86.8901 -52.7888 4.1581 -62.6912 -1135.1386 -947.9626 -441.9957 10.0248 5.0567 34.2279 0 -439.0153134 5.686E-9 6.143E-5 5.9276556,-2.0792871,-3.8483685,-0.1536941,1.2638355,1.1514686 C01 [X(C8H10Br4O1)] 0.5031085 0.6022067 0.6724836 @ -0.000007745 0.000032588 0.000010774 0.000021174 0.000026788 0.000008474 0.000062087 -0.000029474 -0.000024939 -0.000039851 -0.000056872 -0.000058481 -0.000046155 0.000033543 0.000146756 -0.000053119 -0.000068946 -0.000000170 0.000090668 0.000028350 -0.000074072 0.000014540 -0.000003816 0.000005540 0.000051311 0.000046092 0.000163263 0.000029420 -0.000005178 -0.000012779 0.000016210 -0.000043461 -0.000312619 -0.000052671 0.000126545 0.000162363 0.000046898 -0.000077020 -0.000025618 -0.000034832 0.000000688 0.000028912 -0.000000199 0.000005073 0.000025488 -0.000003434 0.000019638 -0.000001377 0.000002170 0.000001545 0.000006576 -0.000003495 0.000005123 -0.000000255 -0.000005691 -0.000003735 -0.000000653 -0.000075984 -0.000027014 -0.000030121 -0.000006602 -0.000000505 -0.000006004 0.000001156 -0.000004373 -0.000004773 -0.000005857 -0.000005579 -0.000006285 431.70099999999985 AuxInfo=1/0/N:10,8,6,7,9,12,11,13,1,2,3,4,5/E:(11,12)/CRV:6.3,7.3,8.3,13.1/rA:23BrBrBrBrO1CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s5s9;s2s11;s3s4s12;s7;s7;s6;s6;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000182451 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10Br4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 431.70099999999985 0 1 AuxInfo=1/0/N:10,8,6,7,9,12,11,13,1,2,3,4,5/E:(11,12)/CRV:6.3,7.3,8.3,13.1/rA:23BrBrBrBrO1CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s5s9;s2s11;s3s4s12;s7;s7;s6;s6;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18128.inp" -scrdir="/scratch/" chk=000182451-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 000182451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 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 3 3 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 (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| 0.000217 0.000063 0.063820 0.015972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.850151e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.1839815685 154 332 154 47 47 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 23 23 23 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 0 431.70099999999985 AuxInfo=1/0/N:10,8,6,7,9,12,11,13,1,2,3,4,5/E:(11,12)/CRV:6.3,7.3,8.3,13.1/rA:23BrBrBrBrO1CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s5s9;s2s11;s3s4s12;s7;s7;s6;s6;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.045961 0.000000 5.816105 3.488656 0.000000 5.096903 4.750193 3.255212 0.000000 3.617018 3.276353 5.224443 4.163665 0.000000 4.400322 6.107969 6.739268 4.035757 3.344588 0.000000 2.964770 5.348562 6.538408 4.382382 2.877854 1.552700 0.000000 5.512458 7.498809 8.271404 5.476520 4.499200 1.546375 2.563496 0.000000 2.068292 4.064828 5.155390 3.486588 2.440668 2.554682 1.527157 3.925399 0.000000 6.897006 8.465825 8.830399 5.821537 5.458288 2.569169 3.946379 1.543638 5.123550 0.000000 2.842340 2.903287 4.389743 3.292247 1.254761 3.207763 2.577982 4.610396 1.535934 5.619345 0.000000 3.455509 1.946411 2.937427 2.905967 2.414699 4.467905 3.959792 5.958591 2.623032 6.821461 1.525083 0.000000 4.358775 2.897351 1.933399 1.957459 3.504198 4.834386 4.632967 6.370005 3.316626 7.020738 2.569217 1.361959 0.000000 3.154285 5.340395 7.057225 5.175170 2.614540 2.186150 1.104879 2.804441 2.159565 4.239804 2.754443 4.258274 5.163938 0.000000 3.015744 6.112817 7.211147 5.021083 3.920925 2.185683 1.105847 2.786841 2.153157 4.229291 3.501710 4.767144 5.367333 1.786016 0.000000 4.671449 6.389912 6.458721 3.486208 4.018554 1.109758 2.194489 2.178806 2.787987 2.796998 3.586992 4.579254 4.646977 3.104175 2.545876 0.000000 4.769642 5.681004 6.320178 3.738912 2.779289 1.106992 2.191519 2.177801 2.807573 2.794747 2.887082 4.076800 4.444232 2.530983 3.101155 1.782404 0.000000 5.529624 8.053789 8.804914 5.994160 5.224027 2.180918 2.785673 1.108919 4.200266 2.182661 5.177216 6.515563 6.915090 3.131811 2.550009 2.530399 3.092417 0.000000 5.609449 7.501941 8.700302 6.140734 4.343486 2.177195 2.780585 1.108345 4.209879 2.181726 4.717373 6.170204 6.777210 2.564499 3.100869 3.091285 2.526603 1.776382 0.000000 2.534495 4.425237 4.749565 2.852500 3.300849 2.848031 2.207932 4.277087 1.100086 5.312047 2.203299 2.770773 3.011382 3.103309 2.544662 2.630964 3.192495 4.451141 4.799979 0.000000 7.112835 8.712273 8.659953 5.496570 5.931698 2.838034 4.277570 2.199530 5.285636 1.106510 5.884939 6.937092 6.935653 4.810720 4.460802 2.612083 3.161386 2.549447 3.109045 5.242586 0.000000 7.711282 9.448457 9.930645 6.923154 6.354413 3.532682 4.759393 2.201057 6.058234 1.105202 6.597868 7.859660 8.109962 4.925144 4.909914 3.812499 3.809871 2.528571 2.528162 6.294839 1.786461 0.000000 7.173270 8.200737 8.553181 5.657692 5.167011 2.833996 4.272209 2.197534 5.291761 1.106064 5.481164 6.611157 6.797325 4.457663 4.796680 3.161093 2.606567 3.108344 2.545601 5.542415 1.786838 1.786521 0.000000 C8H10Br4O 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 0 431.70099999999985 AuxInfo=1/0/N:10,8,6,7,9,12,11,13,1,2,3,4,5/E:(11,12)/CRV:6.3,7.3,8.3,13.1/rA:23BrBrBrBrO1CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s5s9;s2s11;s3s4s12;s7;s7;s6;s6;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.2827519 0.1813715 0.1312997 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= 4465 NPrTT= 20746 LenC2= 4287 LenP2D= 14414. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 154 RedAO= T EigKep= 2.10D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -438.740014270228 -438.111060788343 0.628953481885 -438.697787124680 -0.586726336338 -438.911871403750 -0.214084279070 -438.990436984325 -0.078565580575 -439.012265851014 -0.021828866690 -439.015153451292 -0.002887600278 -439.015312844032 -0.000159392740 -439.015323914181 -0.000011070149 -439.015327560568 -0.000003646388 -439.015327866140 -0.000000305572 -439.015327891696 -0.000000025555 -439.015327896055 -0.000000004359 -439.015327896616 -0.000000000561 -439.015327896677 -0.000000000062 -439.015327896677 0.000000000001 -439.015327897 16 4.014262165870e+02 -2.325164281368e+03 8.225387553161e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096979. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.98D-15 1.39D-09 XBig12= 3.52D+02 8.03D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.98D-15 1.39D-09 XBig12= 9.20D+01 2.29D+00. 69 vectors produced by pass 2 Test12= 6.98D-15 1.39D-09 XBig12= 1.09D+00 1.93D-01. 69 vectors produced by pass 3 Test12= 6.98D-15 1.39D-09 XBig12= 1.45D-03 4.10D-03. 46 vectors produced by pass 4 Test12= 6.98D-15 1.39D-09 XBig12= 3.82D-07 8.59D-05. 6 vectors produced by pass 5 Test12= 6.98D-15 1.39D-09 XBig12= 4.51D-11 6.06D-07. 3 vectors produced by pass 6 Test12= 6.98D-15 1.39D-09 XBig12= 6.97D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 331 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.437 -13.456 179.204 3.965 7.745 113.015 298.509 -28.328 333.979 18.589 33.168 220.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1045.200S 2017-10-17T04:24:39.000+02:00 -18.80085 -10.04120 -10.03709 -10.00466 -9.98663 -9.91790 -9.90637 -9.90077 -9.88792 -0.99858 -0.84082 -0.78934 -0.78199 -0.77008 -0.73099 -0.70845 -0.68791 -0.64065 -0.59457 -0.55005 -0.52961 -0.49308 -0.47346 -0.45286 -0.42628 -0.42027 -0.40841 -0.39681 -0.38298 -0.37222 -0.36759 -0.36230 -0.34658 -0.33343 -0.31775 -0.30865 -0.30244 -0.30099 -0.29539 -0.28986 -0.28865 -0.28663 -0.26656 -0.26319 -0.25504 -0.24155 -0.24019 -0.14346 -0.11386 -0.09251 -0.08186 -0.03842 -0.01170 0.01336 0.01862 0.02494 0.03829 0.04446 0.04532 0.05088 0.05931 0.07241 0.07599 0.07661 0.08700 0.09144 0.09754 0.11780 0.13768 0.14499 0.15214 0.15832 0.15951 0.16812 0.17305 0.18266 0.18618 0.19414 0.20367 0.21949 0.22928 0.24458 0.25283 0.26443 0.27100 0.28999 0.29818 0.30784 0.31498 0.32132 0.34165 0.34523 0.36029 0.36832 0.37711 0.37986 0.38367 0.39306 0.39809 0.40991 0.41453 0.42263 0.43593 0.44064 0.45202 0.45452 0.45954 0.46205 0.46682 0.48034 0.49384 0.50013 0.50149 0.52582 0.53192 0.54648 0.60157 0.64959 0.69011 0.72541 0.75727 0.80715 0.83706 0.86864 0.87915 0.92803 0.94699 0.97254 0.98880 1.02389 1.02735 1.05257 1.07865 1.10060 1.13703 1.18198 1.19752 1.22026 1.29254 1.43340 1.65192 6.41870 7.04617 7.75221 8.36663 22.29185 22.48031 22.50584 22.56278 22.60743 22.62855 22.65003 22.66791 41.50225 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 Br Br Br Br O C C C C C C C C H H H H H H H H H H 0.037065 0.143256 0.175042 0.115431 -0.137698 -0.346678 -0.314210 -0.353059 -0.601208 -0.694704 0.287258 -0.059329 -0.526789 0.247393 0.227892 0.191374 0.229613 0.195896 0.206093 0.331193 0.209484 0.220941 0.215746 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br Br O C C C C C C C C 0.037065 0.143256 0.175042 0.115431 -0.137698 0.074309 0.161075 0.048929 -0.270015 -0.048533 0.287258 -0.059329 -0.526789 0.00000 4.37023364e-01 -7.51626072e-01 -5.58461618e-01 1.91437028e+02 -1.34563325e+01 1.79204211e+02 3.96471038e+00 7.74458123e+00 1.13015154e+02 -6.4917 -0.0004 0.0003 0.0004 3.8268 6.6242 19.2762 30.4552 40.0723 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2454 30.4290 40.0466 55.3887 61.9768 72.2985 99.2754 105.9384 127.9465 142.8329 163.6514 178.9380 199.9656 214.5181 228.3220 233.4748 272.3654 321.4258 380.2007 428.1453 492.0351 566.8509 624.8991 651.2378 719.7615 734.3381 759.1267 804.6234 844.6818 894.9527 942.9626 1004.7129 1047.3682 1067.3509 1087.1155 1107.5316 1123.3808 1165.3748 1215.2576 1266.0275 1275.5355 1295.2691 1322.8243 1345.2856 1350.3789 1391.2497 1453.5868 1466.5493 1475.4603 1478.2001 1486.8348 1550.9020 1594.7118 2966.4829 2974.6695 2974.9010 3010.0614 3014.6256 3039.4039 3070.1887 3075.4001 3077.0420 3098.8961 9.6730 10.8295 14.2095 4.4908 1.7447 9.8034 7.9406 8.5648 10.8406 2.8337 9.6010 9.0417 5.1139 11.9577 2.0318 2.1262 4.1544 5.9824 4.5948 4.1747 8.2398 6.0860 6.4503 5.9877 5.7146 1.2274 2.6803 2.1236 2.8747 1.8299 1.3404 4.2829 2.5346 2.7577 2.1936 1.8344 1.4644 1.9313 1.4791 1.2914 1.2480 1.0685 1.3396 1.4126 1.5119 1.2132 1.0884 1.0705 1.0646 1.0437 1.0818 11.6243 10.7922 1.0593 1.0540 1.0438 1.0685 1.0888 1.1015 1.1009 1.0997 1.1005 1.0899 0.0021 0.0059 0.0134 0.0081 0.0039 0.0302 0.0461 0.0566 0.1046 0.0341 0.1515 0.1706 0.1205 0.3242 0.0624 0.0683 0.1816 0.3642 0.3913 0.4509 1.1753 1.1522 1.4841 1.4962 1.7443 0.3900 0.9100 0.8100 1.2084 0.8635 0.7022 2.5473 1.6382 1.8511 1.5274 1.3257 1.0888 1.5453 1.2870 1.2196 1.1963 1.0561 1.3812 1.5063 1.6244 1.3836 1.3549 1.3565 1.3655 1.3437 1.4090 16.4735 16.1706 5.4924 5.4949 5.4427 5.7037 5.8299 5.9954 6.1140 6.1280 6.1390 6.1666 0.0617 0.3144 0.8099 0.3315 0.0550 0.3636 0.5784 2.3000 0.4654 0.6520 1.7992 0.3494 1.8614 0.8952 0.4910 0.0488 1.8862 6.4031 10.8328 18.1763 24.7513 6.7526 30.7648 46.1062 101.3570 10.3811 8.3883 5.4134 6.2913 2.2385 5.4025 6.0979 53.7668 6.5383 65.0154 16.4844 42.6024 38.1160 13.9065 9.9070 7.6352 1.9627 5.0666 20.3797 2.0889 11.9167 9.4305 1.9319 3.7474 13.2607 17.6255 126.4565 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