Gaussian 09 GINC-KIMIK2028 CBGUSER 000219322 EM64L-G09RevD.01 28-Nov-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 241.44869999999992 0 1 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19BrClO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s8s9;s3s4;s1s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14211.inp" -scrdir="/scratch/" chk=000219322.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 12 12 12 10 11 5 11 15 6 7 8 13 9 14 10 16 10 17 12 18 19 1.9386 1.7241 1.2139 1.4347 1.4024 1.0265 1.4129 1.4066 1.3937 1.0884 1.3949 1.0971 1.3978 1.0907 1.3969 1.0915 1.5152 1.1114 1.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 2 2 8 3 3 4 1 1 1 11 11 18 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 12 12 12 11 15 15 6 7 7 8 13 13 9 14 14 10 16 16 10 17 17 8 9 9 4 12 12 11 18 19 18 19 19 124.8919 114.6099 120.4707 116.8638 122.7511 120.3846 119.7662 120.8132 119.4204 119.6474 120.6113 119.7413 119.1033 120.4346 120.4621 119.3298 120.1669 120.5033 119.0315 119.1998 121.7688 124.2194 121.5211 114.2571 111.0504 108.7418 109.2101 109.7671 111.2043 106.7431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 6 6 16 16 7 7 17 17 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 10 16 10 16 10 17 10 17 2 9 2 9 2 8 2 8 1 18 19 1 18 19 -178.9428 1.3237 -0.8519 179.4147 2.2322 -178.32 -175.754 3.6938 -179.7464 0.0981 -0.0063 179.8383 179.715 -0.315 -0.0094 179.9606 -0.004 179.9705 -179.8507 0.1238 0.0349 -179.9736 -179.9353 0.0561 -179.9707 0.0306 0.0548 -179.9439 179.955 -0.0462 -0.0364 179.9623 -148.7482 -28.4733 89.4164 31.7874 152.0624 -90.0479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 4005 NPrTT= 19760 LenC2= 3703 LenP2D= 12779. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 5.90D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.01239 0.01455 0.01749 0.01800 0.01991 0.02058 0.02098 0.02117 0.02129 0.02143 0.02146 0.02150 0.03604 0.06594 0.06760 0.11603 0.15198 0.16000 0.16004 0.16006 0.16019 0.16168 0.16373 0.21666 0.21990 0.22862 0.23073 0.23618 0.24990 0.25068 0.26496 0.30324 0.32386 0.32759 0.32907 0.34391 0.34640 0.34729 0.35049 0.36271 0.40772 0.41439 0.43138 0.44079 0.44635 0.46086 0.46113 0.48159 0.48835 0.90365 RFO step: Lambda=-6.04533183D-08. 1 2 0.00066547 0.00000053 0.00000105 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.85507 3.44448 2.39975 2.69370 2.60017 1.94060 2.68397 2.68430 2.66189 2.07279 2.66700 2.06235 2.66230 2.06624 2.65978 2.06705 2.89766 2.07903 2.07905 2.23716 2.03160 2.01442 2.04650 2.14546 2.09122 2.10407 2.09839 2.08072 2.08726 2.09076 2.10516 2.07424 2.10405 2.10489 2.08931 2.09374 2.10014 2.07878 2.08415 2.12026 2.20059 2.02130 2.06129 2.04675 1.83890 1.83893 1.90830 1.90807 1.91933 -3.14013 0.00101 0.00077 -3.14129 -0.00050 3.14014 -3.14140 -0.00076 3.14063 -0.00080 -0.00052 3.14124 -3.14068 0.00069 0.00044 -3.14138 0.00008 -3.14152 3.14151 -0.00010 0.00008 3.14158 -3.14129 0.00021 -3.14091 0.00045 0.00069 -3.14113 3.14083 -0.00053 -0.00068 3.14115 -3.13830 -1.04766 1.05438 0.00414 2.09478 -2.08636 -0.00005 0.00005 -0.00001 -0.00003 0.00006 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00007 0.00004 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00013 0.00012 0.00008 -0.00008 0.00001 0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00002 0.00007 0.00005 -0.00013 0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00004 0.00006 -0.00011 -0.00013 0.00010 -0.00015 -0.00001 0.00005 0.00016 -0.00029 -0.00035 0.00033 0.00027 -0.00017 -0.00038 -0.00079 -0.00099 -0.00005 -0.00004 0.00001 0.00002 0.00005 0.00009 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00129 0.00132 0.00154 0.00147 0.00150 0.00172 -0.00029 0.00004 -0.00008 -0.00004 0.00017 0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00006 -0.00004 -0.00006 -0.00004 0.00011 0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00006 0.00004 0.00005 -0.00005 -0.00001 -0.00006 0.00003 0.00003 -0.00010 0.00000 0.00010 -0.00009 -0.00003 0.00013 -0.00014 0.00016 -0.00002 -0.00019 0.00016 0.00028 -0.00023 0.00003 -0.00003 -0.00004 0.00034 -0.00029 0.00009 -0.00009 -0.00014 0.00016 0.00010 0.00040 0.00021 0.00003 -0.00015 -0.00039 -0.00047 -0.00001 -0.00008 -0.00010 -0.00009 0.00008 0.00009 0.00004 -0.00012 0.00012 -0.00004 0.00019 0.00014 0.00018 0.00013 -0.00016 -0.00011 0.00000 0.00005 0.00037 0.00026 0.00011 0.00042 0.00032 0.00016 -0.00042 0.00016 0.00000 -0.00012 0.00017 0.00004 -0.00001 0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00006 -0.00003 -0.00009 -0.00003 0.00014 -0.00002 0.00004 0.00012 0.00002 -0.00014 0.00006 0.00001 -0.00006 0.00005 -0.00006 0.00001 0.00005 -0.00003 -0.00002 -0.00008 0.00003 0.00005 -0.00009 -0.00002 0.00011 -0.00010 -0.00004 0.00014 -0.00010 0.00022 -0.00013 -0.00032 0.00026 0.00013 -0.00024 0.00008 0.00013 -0.00033 -0.00001 0.00005 0.00036 -0.00026 -0.00052 -0.00063 -0.00089 0.00035 0.00017 0.00005 -0.00013 -0.00034 -0.00038 -0.00002 -0.00006 -0.00011 -0.00008 0.00007 0.00010 0.00004 -0.00010 0.00009 -0.00006 0.00018 0.00014 0.00015 0.00011 -0.00015 -0.00011 0.00000 0.00004 0.00166 0.00158 0.00164 0.00189 0.00182 0.00188 3.85465 3.44464 2.39974 2.69359 2.60034 1.94063 2.68396 2.68435 2.66187 2.07278 2.66700 2.06236 2.66224 2.06621 2.65969 2.06703 2.89780 2.07900 2.07908 2.23728 2.03162 2.01428 2.04656 2.14547 2.09116 2.10412 2.09833 2.08074 2.08732 2.09073 2.10514 2.07417 2.10407 2.10495 2.08922 2.09372 2.10024 2.07868 2.08411 2.12039 2.20049 2.02153 2.06116 2.04643 1.83915 1.83906 1.90806 1.90815 1.91946 -3.14045 0.00099 0.00081 -3.14093 -0.00076 3.13962 3.14116 -0.00165 3.14098 -0.00063 -0.00047 3.14111 -3.14102 0.00031 0.00042 -3.14143 -0.00003 3.14158 3.14158 0.00001 0.00012 3.14148 -3.14121 0.00015 -3.14073 0.00059 0.00085 -3.14103 3.14068 -0.00064 -0.00068 3.14119 -3.13664 -1.04608 1.05603 0.00604 2.09660 -2.08448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000018 0.003385 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.600349e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 12 12 12 10 11 5 11 15 6 7 8 13 9 14 10 16 10 17 12 18 19 2.04 1.8227 1.2699 1.4254 1.376 1.0269 1.4203 1.4205 1.4086 1.0969 1.4113 1.0913 1.4088 1.0934 1.4075 1.0938 1.5334 1.1002 1.1002 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 2 2 8 3 3 4 1 1 1 11 11 18 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 12 12 12 11 15 15 6 7 7 8 13 13 9 14 14 10 16 16 10 17 17 8 9 9 4 12 12 11 18 19 18 19 19 128.1801 116.4023 115.4177 117.256 122.9258 119.8182 120.5544 120.2289 119.2167 119.5913 119.792 120.6167 118.8455 120.553 120.6016 119.7088 119.9624 120.3289 119.1052 119.413 121.4818 126.0844 115.8122 118.1034 117.2704 105.3609 105.3631 109.3377 109.3242 109.9696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 6 6 16 16 7 7 17 17 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 10 16 10 16 10 17 10 17 2 9 2 9 2 8 2 8 1 18 19 1 18 -179.9159 0.0576 0.0439 -179.9825 -0.0289 179.9167 180.0109 -0.0435 179.9447 -0.0459 -0.0298 179.9797 -179.9478 0.0395 0.0251 -179.9876 0.0046 180.0039 179.9952 -0.0055 0.0044 179.9994 -179.9828 0.0122 -179.9609 0.0256 0.0397 -179.9737 179.9563 -0.0302 -0.0387 179.9747 -179.8114 -60.0267 60.4117 0.2374 120.0221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.44869999999992 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5.144633 6.677967 5.014297 2.513443 5.515262 4.345934 0.000000 2.561466 9.035176 2.684084 3.208260 4.509793 5.572420 5.088274 6.869604 6.481400 7.238580 2.163069 1.100173 5.582156 4.683611 3.331628 7.730044 7.115921 0.000000 2.561506 9.030483 2.686457 3.205243 4.506503 5.567429 5.086585 6.864407 6.478881 7.234393 2.162902 1.100184 5.576406 4.683984 3.327277 7.724119 7.114291 1.802093 0.000000 1.7426328 0.1877747 0.1696959 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4005 NPrTT= 19760 LenC2= 3687 LenP2D= 12651. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 6.62D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -911.581277753397 -911.402613261987 0.178664491409 -911.663788424669 -0.261175162682 -911.757288381996 -0.093499957327 -911.805894881194 -0.048606499198 -911.810777558656 -0.004882677462 -911.811909295179 -0.001131736523 -911.812031281625 -0.000121986446 -911.812038003210 -0.000006721585 -911.812038852400 -0.000000849190 -911.812038933878 -0.000000081478 -911.812038951665 -0.000000017787 -911.812038954148 -0.000000002483 -911.812038954335 -0.000000000187 -911.812038954351 -0.000000000016 -911.812038954 15 9.001135185220e+02 -3.527493104236e+03 1.022322678878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583527. IVT= 81651 IEndB= 81651 NGot= 939524096 MDV= 886433490 LenX= 886433490 LenY= 886412600 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.70096353e-01 -8.70390198e-01 -3.66375479e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.015478827 -0.026027021 0.013585022 0.046514358 0.005942004 0.004597800 0.006455709 0.072842252 -0.004919265 0.013361714 0.010640683 -0.004921912 -0.017535295 -0.007858761 -0.002684804 -0.003926865 0.000297707 -0.000513831 -0.007897830 0.014858678 -0.000752163 0.002807862 -0.007400200 0.000386856 0.002255883 0.003777498 0.000440813 -0.022487885 -0.001974754 -0.002260432 0.002111069 -0.074139533 0.005191902 -0.013323630 0.021272462 -0.013108424 -0.002837929 -0.004867113 -0.000165938 0.002625175 -0.005243583 0.000099019 -0.004381272 0.005067401 0.002223289 0.001725041 -0.001381597 0.000215904 0.001021991 0.001318294 0.000085061 0.006808952 -0.004504164 0.000213411 0.002181779 -0.002620253 0.002287693 0.074139533 0.017177945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -911.829516240467 -911.829582987110 -0.000066746643 -911.829583234582 -0.000000247472 -911.829583293735 -0.000000059153 -911.829583360012 -0.000000066278 -911.829583363170 -0.000000003158 -911.829583363336 -0.000000000165 -911.829583363424 -0.000000000088 -911.829583363419 0.000000000005 -911.829583363 9 8.995089024213e+02 -3.499065773527e+03 1.008342785473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583527. IVT= 81651 IEndB= 81651 NGot= 939524096 MDV= 886433490 LenX= 886433490 LenY= 886412600 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= 10296 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 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 -100.708123 -18.768667 -14.069277 -10.038353 -9.981153 -9.977950 -9.975141 -9.935471 -9.934549 -9.930989 -9.924772 -9.187131 -7.012911 -6.999151 -6.998813 -0.981626 -0.892081 -0.817429 -0.780439 -0.764946 -0.704667 -0.696574 -0.662463 -0.598752 -0.579321 -0.539296 -0.515399 -0.461059 -0.449977 -0.445868 -0.428706 -0.413056 -0.400309 -0.388420 -0.385545 -0.367270 -0.353769 -0.351193 -0.335159 -0.312761 -0.281525 -0.274091 -0.273379 -0.265181 -0.251132 -0.234300 -0.213649 -0.082209 -0.075774 -0.061817 -0.024144 -0.020239 0.016739 0.034060 0.036891 0.064490 0.083758 0.094538 0.109357 0.128887 0.135997 0.143448 0.148963 0.161936 0.163102 0.179244 0.208434 0.219218 0.249118 0.254698 0.263231 0.271914 0.282154 0.289564 0.290926 0.314165 0.316193 0.325314 0.333464 0.349503 0.356440 0.363731 0.372489 0.388048 0.391888 0.405374 0.408223 0.420433 0.424794 0.440852 0.447988 0.472081 0.476200 0.490988 0.505733 0.513441 0.566544 0.590681 0.602116 0.615950 0.625247 0.653714 0.676171 0.683351 0.723596 0.753006 0.765993 0.791440 0.815314 0.846979 0.878972 0.908548 0.932411 0.950297 0.964422 1.001862 1.019681 1.055154 1.077566 1.095009 1.166344 1.182756 1.260956 1.328370 1.381860 1.441203 1.658011 5.869866 5.901269 5.904368 6.736604 8.801622 22.256591 22.376025 22.503840 22.549948 22.554090 22.602505 22.672512 22.750354 31.473222 41.516568 217.702750 137.016895 29.117405 22.044262 15.957967 15.956727 15.957128 15.956623 15.954683 15.955046 15.954789 15.954522 21.398097 20.479064 20.497565 20.497593 2.447568 2.118474 1.888185 1.226693 1.876733 1.623007 1.788872 1.615462 1.591334 1.659749 1.604396 1.290215 1.538518 1.028290 1.734063 1.448789 1.415276 1.223105 1.179470 1.651348 1.618138 1.286393 1.894652 1.384027 1.725714 0.858267 2.369037 1.587643 1.210037 1.144936 2.255838 1.771856 1.455417 1.854024 1.387513 1.936425 2.613352 0.561609 0.255605 0.586878 1.185205 1.802694 1.273585 1.668052 0.957659 1.342965 1.500575 1.418243 1.502706 1.300730 1.594019 1.032756 1.813125 1.237596 1.616215 1.187008 1.475160 1.593719 1.265482 1.440202 1.372949 1.345299 1.717500 1.798255 1.466044 1.747140 2.060266 1.876359 1.480050 1.866155 2.012461 2.403079 1.942944 1.419136 1.093405 1.894542 1.535849 2.912645 1.888993 2.050022 2.704139 2.092398 2.874945 2.417935 2.581680 2.373614 2.560982 2.375952 3.221069 2.733731 2.644350 2.849071 2.718522 2.808234 2.696432 2.751377 2.875839 3.062951 2.851290 2.963768 2.905563 3.075358 2.586321 3.350685 2.780126 2.851740 2.603552 2.750257 2.816630 3.571973 3.346861 5.030430 16.519158 16.511398 16.579506 3.180544 34.851893 57.406727 57.406945 57.407583 57.406362 57.382985 57.392901 57.395965 57.382484 80.072165 105.846001 561.918747 8.995089024213D+02 PT1045.800S 2017-11-28T03:57:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl O N C C C C C C C C H H H H H H H 0.035570 -0.012314 -0.209278 -0.474342 0.498995 -0.428762 -0.310563 -0.184295 -0.211163 -0.168014 0.302694 -0.827963 0.233535 0.310651 0.312855 0.254974 0.256061 0.313541 0.307818 0.00000 -9.97795 -9.97514 -9.93547 -9.93455 -9.93099 -9.92477 -9.18713 -7.01291 -6.99915 -6.99881 -0.98163 -0.89208 -0.81743 -0.78044 -0.76495 -0.70467 -0.69657 -0.66246 -0.59875 -0.57932 -0.53930 -0.51540 -0.46106 -0.44998 -0.44587 -0.42871 -0.41306 -0.40031 -0.38842 -0.38555 -0.36727 -0.35377 -0.35119 -0.33516 -0.31276 -0.28152 -0.27409 -0.27338 -0.26518 -0.25113 -0.23430 -0.21365 -0.08221 -0.07577 -0.06182 -0.02414 -0.02024 0.01674 0.03406 0.03689 0.06449 0.08376 0.09454 0.10936 0.12889 0.13600 0.14345 0.14896 0.16194 0.16310 0.17924 0.20843 0.21922 0.24912 0.25470 0.26323 0.27191 0.28215 0.28956 0.29093 0.31416 0.31619 0.32531 0.33346 0.34950 0.35644 0.36373 0.37249 0.38805 0.39189 0.40537 0.40822 0.42043 0.42479 0.44085 0.44799 0.47208 0.47620 0.49099 0.50573 0.51344 0.56654 0.59068 0.60212 0.61595 0.62525 0.65371 0.67617 0.68335 0.72360 0.75301 0.76599 0.79144 0.81531 0.84698 0.87897 0.90855 0.93241 0.95030 0.96442 1.00186 1.01968 1.05515 1.07757 1.09501 1.16634 1.18276 1.26096 1.32837 1.38186 1.44120 1.65801 5.86987 5.90127 5.90437 6.73660 8.80162 22.25659 22.37603 22.50384 22.54995 22.55409 22.60251 22.67251 22.75035 31.47322 41.51657 217.70275 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 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 -100.70812 -18.76867 -14.06928 -10.03835 -9.98115 -9.97795 -9.97514 -9.93547 -9.93455 -9.93099 -9.92477 -9.18713 -7.01291 -6.99915 -6.99881 -0.98163 -0.89208 -0.81743 -0.78044 -0.76495 -0.70467 -0.69657 -0.66246 -0.59875 -0.57932 -0.53930 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1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21511 0.77037 1.34215 0.94773 1.36603 0.56113 0.19967 0.56319 0.01174 0.02162 0.02169 0.74383 1.22402 0.97459 1.01039 1.08809 0.92837 1.78209 1.80304 1.80240 0.22889 0.22726 0.22789 0.66066 0.92738 0.91291 0.56931 0.96379 0.97873 1.13255 0.85916 0.97597 0.86785 1.29288 1.02996 1.04595 0.43546 0.21675 0.38717 1.15913 0.83111 0.82562 0.73466 0.97120 1.01044 1.14393 0.13538 0.15375 0.46433 1.17438 0.81414 0.76573 0.30103 0.80446 0.95052 0.81872 -0.11012 -0.21404 0.19481 1.17434 0.81411 0.74895 0.55473 0.91458 0.92060 0.79055 0.11377 0.14073 0.25235 1.17436 0.81409 0.75344 0.54951 0.92681 0.92961 0.76649 0.05619 0.12628 0.23153 1.17438 0.81411 0.75450 0.51528 0.92075 0.92204 0.77372 0.03432 0.04893 0.22519 1.17439 0.81407 0.75383 0.53607 0.91324 0.93471 0.76648 -0.01450 0.09530 0.22456 1.17449 0.81401 0.74985 0.64543 0.75291 0.94829 0.83461 -0.04083 -0.00599 0.24693 1.17452 0.81421 0.79208 0.22529 0.88775 0.85231 0.74953 0.06198 0.03146 0.15119 1.17448 0.81403 0.73129 0.87166 0.91126 0.69893 0.98387 0.17709 0.11173 0.28128 0.51369 0.25264 0.50452 0.18468 0.48458 0.20433 0.51112 0.23115 0.51073 0.23181 0.50380 0.18305 0.50382 0.18308 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl O N C C C C C C C C H H H H H H H -0.020427 -0.053648 -0.243696 -0.429552 0.500363 -0.424705 -0.328323 -0.183221 -0.198157 -0.119711 0.259691 -0.755622 0.233676 0.310796 0.311090 0.257730 0.257459 0.313152 0.313105 0.00000 -5.33126000e-01 -7.64470149e-01 3.82389071e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3551 -1.9431 0.0972 2.3709 -91.9614 -84.4263 -88.6479 -0.9657 0.0431 -0.2857 -3.6162 3.9189 -0.3027 -0.9657 0.0431 -0.2857 -33.8608 61.9400 27.2356 35.3039 37.7872 6.2336 -2.7245 28.5850 14.9580 -3.5176 -5025.0190 -828.1249 -144.5660 -484.6505 -162.6356 -327.6095 -3.3952 -167.4841 1.8314 -990.6911 -841.1464 -183.9953 -7.6082 -69.7646 -128.3383 0 -911.8295834 6.939E-9 3.453E-5 -2.6885669,2.913626,-0.2250591,-0.7179675,0.0320402,-0.2124007 C01 [X(C8H7Br1Cl1N1O1)] -0.533126 -0.7644701 0.0382389 @ 0.000028582 0.000058240 -0.000003560 0.000048025 -0.000010208 0.000000333 0.000019380 -0.000007521 0.000012417 0.000094780 0.000008402 0.000013144 -0.000043301 -0.000045769 -0.000025516 0.000006896 0.000013731 -0.000013389 0.000029428 -0.000007679 0.000012450 0.000051039 -0.000006319 0.000010058 0.000062391 0.000006781 0.000019826 -0.000150502 -0.000016007 -0.000014264 -0.000044499 0.000041315 0.000007357 -0.000076254 -0.000056654 -0.000018392 -0.000008307 0.000005999 -0.000002091 0.000000013 0.000001427 -0.000006176 -0.000017615 -0.000008835 0.000009771 -0.000012757 0.000001115 -0.000000889 -0.000006323 -0.000013443 -0.000000161 0.000019101 0.000021003 0.000005297 -0.000000079 0.000014424 -0.000006214 241.44869999999992 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19BrClO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s8s9;s3s4;s1s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000219322 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7BrClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.44869999999992 0 1 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19BrClO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s8s9;s3s4;s1s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7282.inp" -scrdir="/scratch/" chk=000219322-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000149 0.000047 0.010450 0.003530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.074523e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 679.3845633448 143 323 143 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.44869999999992 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19BrClO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s8s9;s3s4;s1s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 9.058842 0.000000 4.226973 7.036828 0.000000 3.173410 6.056962 2.358836 0.000000 4.533261 4.633071 3.006483 1.425447 0.000000 5.040788 4.103575 4.403038 2.429710 1.420295 0.000000 5.661545 4.114467 2.923271 2.500163 1.420472 2.457920 0.000000 6.448821 2.793800 5.404729 3.732410 2.456723 1.408609 2.842765 0.000000 6.942999 2.797009 4.282336 3.773494 2.447340 2.823641 1.411317 2.457011 0.000000 7.262102 1.822739 5.335984 4.234416 2.810332 2.425655 2.437574 1.408827 1.407494 0.000000 3.062589 7.029207 1.269891 1.375950 2.519899 3.749555 3.050081 4.965280 4.457090 5.229534 0.000000 2.040016 8.478760 2.378991 2.496444 3.872072 4.897828 4.573525 6.227860 5.974104 6.662101 1.533377 0.000000 4.572266 4.960736 4.913527 2.644694 2.188381 1.096870 3.453869 2.166942 3.920500 3.418449 4.018454 4.878625 0.000000 5.709335 4.976848 2.207983 2.748851 2.179279 3.445716 1.091349 3.934093 2.179845 3.431242 2.767533 4.275906 4.354905 0.000000 2.515917 6.543191 3.224082 1.026919 2.094826 2.555630 3.392012 3.961549 4.542017 4.751027 2.039792 2.574372 2.319950 3.760129 0.000000 7.045719 2.925504 6.441399 4.607136 3.450044 2.178434 3.936154 1.093407 3.446500 2.179148 5.907896 7.072891 2.499872 5.027491 4.653799 0.000000 7.835708 2.926649 4.721373 4.668739 3.440264 3.917452 2.174923 3.445238 1.093837 2.175402 5.144633 6.677967 5.014297 2.513443 5.515262 4.345934 0.000000 2.561466 9.035176 2.684083 3.208259 4.509792 5.572420 5.088273 6.869603 6.481399 7.238579 2.163068 1.100173 5.582156 4.683610 3.331627 7.730044 7.115920 0.000000 2.561506 9.030484 2.686458 3.205244 4.506504 5.567429 5.086586 6.864407 6.478881 7.234393 2.162903 1.100185 5.576407 4.683984 3.327277 7.724120 7.114291 1.802093 0.000000 C8H7BrClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.44869999999992 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19BrClO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s8s9;s3s4;s1s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.7426334 0.1877748 0.1696959 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= 4005 NPrTT= 19760 LenC2= 3687 LenP2D= 12651. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 6.62D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -911.604512762275 -911.220199318009 0.384313444265 -911.625248060252 -0.405048742243 -911.818543078154 -0.193295017902 -911.827825267887 -0.009282189733 -911.828775367307 -0.000950099420 -911.829384422945 -0.000609055638 -911.829544633927 -0.000160210982 -911.829586101230 -0.000041467303 -911.829590646981 -0.000004545751 -911.829591281260 -0.000000634279 -911.829591286671 -0.000000005411 -911.829591297868 -0.000000011197 -911.829591298223 -0.000000000355 -911.829591298277 -0.000000000054 -911.829591298267 0.000000000009 -911.829591298 16 8.995087896690e+02 -3.499065747969e+03 1.008342803657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54583759. IVT= 81883 IEndB= 81883 NGot= 939524096 MDV= 886433258 LenX= 886433258 LenY= 886412368 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523759 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54507807. 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.52D-15 1.67D-09 XBig12= 3.86D+02 1.39D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.52D-15 1.67D-09 XBig12= 1.19D+02 2.82D+00. 57 vectors produced by pass 2 Test12= 7.52D-15 1.67D-09 XBig12= 7.69D-01 1.78D-01. 57 vectors produced by pass 3 Test12= 7.52D-15 1.67D-09 XBig12= 1.07D-03 6.75D-03. 49 vectors produced by pass 4 Test12= 7.52D-15 1.67D-09 XBig12= 1.67D-07 5.68D-05. 10 vectors produced by pass 5 Test12= 7.52D-15 1.67D-09 XBig12= 1.99D-11 7.30D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.67D-09 XBig12= 2.28D-15 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 289 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.254 2.286 128.122 -0.008 -0.001 47.660 327.416 -0.466 296.698 -0.031 -0.034 68.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT659.800S 2017-11-28T04:00:41.000+01:00 -100.70813 -18.76867 -14.06927 -10.03836 -9.98115 -9.97795 -9.97514 -9.93547 -9.93455 -9.93099 -9.92477 -9.18713 -7.01291 -6.99915 -6.99882 -0.98163 -0.89208 -0.81743 -0.78044 -0.76495 -0.70467 -0.69657 -0.66246 -0.59875 -0.57932 -0.53929 -0.51540 -0.46106 -0.44998 -0.44587 -0.42871 -0.41306 -0.40031 -0.38842 -0.38555 -0.36727 -0.35377 -0.35119 -0.33516 -0.31276 -0.28152 -0.27410 -0.27338 -0.26518 -0.25113 -0.23430 -0.21365 -0.08221 -0.07577 -0.06182 -0.02414 -0.02024 0.01677 0.03403 0.03689 0.06449 0.08376 0.09455 0.10935 0.12889 0.13600 0.14343 0.14896 0.16193 0.16307 0.17920 0.20842 0.21922 0.24906 0.25471 0.26320 0.27189 0.28213 0.28950 0.29093 0.31413 0.31622 0.32532 0.33346 0.34951 0.35645 0.36373 0.37246 0.38808 0.39187 0.40536 0.40823 0.42041 0.42482 0.44081 0.44799 0.47211 0.47618 0.49099 0.50572 0.51346 0.56654 0.59064 0.60211 0.61595 0.62524 0.65373 0.67617 0.68333 0.72357 0.75301 0.76601 0.79143 0.81529 0.84699 0.87897 0.90854 0.93241 0.95030 0.96443 1.00185 1.01964 1.05513 1.07754 1.09503 1.16633 1.18273 1.26096 1.32836 1.38187 1.44122 1.65801 5.86984 5.90126 5.90437 6.73661 8.80162 22.25659 22.37602 22.50384 22.54994 22.55409 22.60250 22.67251 22.75035 31.47323 41.51656 217.70275 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl O N C C C C C C C C H H H H H H H -0.020389 -0.053612 -0.243600 -0.429392 0.500145 -0.424827 -0.327995 -0.183141 -0.198158 -0.119768 0.259380 -0.755656 0.233717 0.310776 0.311064 0.257705 0.257469 0.313165 0.313116 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Cl O N C C C C C C C C -0.020389 -0.053612 -0.243600 -0.118328 0.500145 -0.191110 -0.017219 0.074565 0.059310 -0.119768 0.259380 -0.129375 0.00000 6.86850932e-01 -6.31273035e-01 2.73926984e-03 2.03254123e+02 2.28625282e+00 1.28122044e+02 -7.73801084e-03 -1.19626338e-03 4.76598102e+01 -5.8757 -0.0023 -0.0021 -0.0019 1.7194 5.5184 32.2299 61.4096 71.9764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0451 61.4005 71.9762 73.7785 143.0912 157.8664 253.1152 294.7232 335.1561 369.6652 377.3910 411.9447 500.5432 518.3135 564.7048 620.2389 641.3381 688.4982 706.2182 721.4221 820.4886 840.1160 847.1276 868.7033 941.0402 942.9339 981.5682 995.1966 1074.9152 1117.8273 1142.8087 1187.0065 1205.5036 1232.7591 1263.2769 1299.1536 1373.9680 1402.5113 1413.6633 1480.4059 1525.2279 1597.8194 1602.5210 1607.7256 3067.8540 3127.7572 3150.0692 3166.4682 3174.0771 3194.9972 3455.0100 5.0392 4.7437 16.0169 4.0293 13.0065 5.5025 9.0804 12.5343 5.2312 5.9907 9.8681 2.9949 2.7719 6.5169 2.9739 6.8196 5.9268 6.6636 3.0609 1.2174 1.3678 5.5963 1.4270 1.7151 6.6117 1.3641 1.3218 4.1998 2.6440 1.3265 1.1284 1.1161 3.1686 1.2808 1.9714 1.3657 5.6992 3.6153 1.1316 2.4407 2.3178 5.3817 5.8704 6.5586 1.0565 1.0905 1.1088 1.0912 1.0954 1.0957 1.0767 0.0030 0.0105 0.0489 0.0129 0.1569 0.0808 0.3428 0.6415 0.3462 0.4823 0.8281 0.2994 0.4092 1.0315 0.5587 1.5457 1.4363 1.8611 0.8995 0.3733 0.5425 2.3272 0.6033 0.7626 3.4497 0.7146 0.7503 2.4507 1.8000 0.9766 0.8683 0.9266 2.7130 1.1468 1.8537 1.3581 6.3390 4.1899 1.3324 3.1515 3.1768 8.0952 8.8822 9.9881 5.8583 6.2856 6.4828 6.4460 6.5021 6.5897 7.5726 3.5989 0.1139 0.3565 13.1974 5.1886 0.0007 1.3956 2.2275 0.0755 3.3665 34.9285 0.0069 30.6122 4.2259 4.2197 15.0501 80.6906 31.6019 9.1717 31.2669 39.9481 4.9523 68.5795 20.6953 0.4995 2.0771 3.0045 29.2196 41.2803 21.0349 0.0357 1.1872 4.8592 36.8424 5.7137 6.9739 64.2264 34.0860 15.8517 109.5511 503.0797 88.7869 179.7402 14.3028 2.0801 11.0345 0.0016 2.2546 1.8651 5.3182 91.5476 35 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 -0.28 0.00 0.00 0.07 0.00 0.00 -0.22 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 -0.45 0.00 0.00 0.17 0.00 0.00 -0.25 0.00 0.00 -0.33 0.00 0.00 0.31 -0.06 -0.16 -0.29 0.06 0.16 -0.29 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 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