Gaussian 09 GINC-KIMIK2063 CBGUSER 000280681 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.42269999999996 0 1 AuxInfo=1/0/N:8,11,10,7,9,1,2,6,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:13BrClO1O1NN2C3C3C3C3C3HH/rB:;;;s3s4;;s5;s7;s1s6s7;s2s8;s6s10;s8;s11;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9676.inp" -scrdir="/scratch/" chk=000280681.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 000280681 1 2 3 4 5 6 7 8 9 10 11 12 13 79 35 16 16 14 14 12 12 12 12 12 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 6 7 7 8 8 10 11 9 10 5 5 7 9 11 8 9 10 12 11 13 1.8511 1.705 1.2211 1.2115 1.4811 1.3476 1.3572 1.4077 1.4054 1.3953 1.1002 1.4124 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 9 5 5 8 7 7 10 1 1 6 2 2 8 6 6 10 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 7 7 11 8 9 9 10 12 12 6 7 7 8 11 11 10 13 13 125.3476 115.5825 119.0699 118.5352 118.9931 123.0386 117.9683 118.4059 120.0206 121.5736 107.7635 128.4974 123.7391 120.1174 119.6308 120.2518 121.0997 117.0787 121.8216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 11 11 9 9 5 5 9 9 5 5 8 8 7 7 12 12 2 2 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 9 8 9 1 7 10 13 10 12 10 12 1 6 1 6 2 11 2 11 6 13 6 13 0.0929 -179.9046 -179.9285 0.0739 179.9934 -0.0003 -0.0023 179.9985 179.9983 -0.0023 -0.0041 179.9954 0.0087 -179.9989 -179.9888 0.0035 -179.9987 0.0017 0.0018 -179.9978 -179.998 0.0012 0.0016 -179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 13 13 13 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= 2701 NPrTT= 13587 LenC2= 2526 LenP2D= 9064. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.59D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00619 0.01568 0.01992 0.02010 0.02044 0.02064 0.02085 0.02123 0.02263 0.09453 0.14382 0.16029 0.16108 0.22049 0.23738 0.24416 0.24691 0.25000 0.25975 0.26954 0.30675 0.32054 0.33658 0.33733 0.40466 0.41951 0.44324 0.45540 0.53009 0.54889 0.57691 0.78084 0.97517 RFO step: Lambda=-7.17311905D-06. 1 2 3 0.00167096 0.00000143 0.00000000 0.00000129 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.67685 3.41156 2.44251 2.42308 2.83671 2.55103 2.56411 2.67588 2.69283 2.64911 2.06538 2.66966 2.06784 2.17103 2.03468 2.07748 2.11009 2.01317 2.19646 2.07356 2.07371 2.06997 2.13950 1.98603 2.18606 2.11109 2.10213 2.09513 2.08592 2.11199 2.04644 2.12475 0.00331 -3.13826 -3.13769 0.00393 3.14123 0.00002 -0.00018 3.14146 3.14139 -0.00022 -0.00022 3.14135 0.00059 -3.14143 -3.14098 0.00018 -3.14152 0.00007 0.00009 -3.14150 -3.14147 0.00009 0.00013 -3.14151 0.00041 0.00009 0.00012 -0.00026 -0.00035 0.00029 -0.00038 -0.00014 0.00126 0.00008 -0.00017 0.00019 -0.00012 -0.00068 0.00035 0.00033 -0.00006 -0.00023 0.00063 -0.00040 0.00031 -0.00008 -0.00023 -0.00052 0.00053 0.00000 -0.00003 0.00012 -0.00009 0.00025 -0.00030 0.00005 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00045 -0.00019 -0.00020 0.00090 0.00033 -0.00018 -0.00031 -0.00002 0.00011 0.00003 0.00019 0.00003 0.00020 -0.00024 0.00005 -0.00027 -0.00059 0.00040 0.00019 0.00015 -0.00006 -0.00009 -0.00033 0.00042 -0.00009 0.00023 0.00019 -0.00042 0.00045 -0.00030 -0.00015 -0.00008 -0.00008 -0.00010 -0.00010 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00146 0.00150 0.00073 0.00039 -0.00291 -0.00034 -0.00032 0.00046 0.00269 -0.00012 -0.00056 -0.00010 -0.00042 -0.00313 0.00215 0.00098 0.00034 0.00058 0.00116 -0.00174 0.00081 -0.00009 -0.00072 -0.00119 0.00067 0.00051 -0.00053 0.00014 0.00039 -0.00031 -0.00071 0.00102 0.00186 0.00188 0.00109 0.00111 -0.00018 0.00003 -0.00008 -0.00006 -0.00007 -0.00006 -0.00008 -0.00007 0.00027 0.00004 0.00028 0.00005 0.00003 0.00004 0.00002 0.00002 0.00005 0.00003 0.00004 0.00002 0.00159 0.00105 0.00054 0.00019 -0.00201 -0.00001 -0.00050 0.00015 0.00266 -0.00001 -0.00053 0.00009 -0.00038 -0.00293 0.00191 0.00103 0.00006 -0.00001 0.00157 -0.00156 0.00096 -0.00014 -0.00082 -0.00152 0.00109 0.00042 -0.00030 0.00033 -0.00004 0.00015 -0.00101 0.00087 0.00178 0.00180 0.00099 0.00101 -0.00017 0.00003 -0.00007 -0.00005 -0.00006 -0.00005 -0.00008 -0.00006 0.00026 0.00003 0.00027 0.00005 0.00003 0.00004 0.00002 0.00002 0.00004 0.00002 0.00004 0.00002 3.67844 3.41260 2.44305 2.42327 2.83470 2.55102 2.56361 2.67603 2.69549 2.64910 2.06484 2.66975 2.06746 2.16809 2.03659 2.07851 2.11015 2.01316 2.19803 2.07200 2.07467 2.06983 2.13868 1.98451 2.18716 2.11152 2.10183 2.09547 2.08589 2.11214 2.04543 2.12561 0.00510 -3.13646 -3.13669 0.00493 3.14106 0.00005 -0.00025 3.14140 3.14133 -0.00027 -0.00030 3.14129 0.00085 -3.14140 -3.14071 0.00023 -3.14149 0.00011 0.00011 -3.14148 -3.14142 0.00011 0.00017 -3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001260 0.000284 0.007774 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.074008e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 6 7 7 8 8 10 11 9 10 5 5 7 9 11 8 9 10 12 11 13 1.9457 1.8053 1.2925 1.2822 1.5011 1.3499 1.3569 1.416 1.425 1.4018 1.093 1.4127 1.0943 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0013|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 3 4 9 5 5 8 7 7 10 1 1 6 2 2 8 6 6 10 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 7 7 11 8 9 9 10 12 12 6 7 7 8 11 11 10 13 13 124.3906 116.5786 119.0307 120.8992 115.3459 125.8479 118.8063 118.815 118.6008 122.5842 113.7911 125.2522 120.9568 120.4432 120.0423 119.5145 121.0083 117.2525 121.7392 -DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 3 3 4 4 11 11 9 9 5 5 9 9 5 5 8 8 7 7 12 12 2 2 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 7 7 7 7 9 9 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 9 8 9 1 7 10 13 10 12 10 12 1 6 1 6 2 11 2 11 6 13 6 0.1899 -179.8089 -179.7763 0.225 179.979 0.0012 -0.0101 179.9922 179.9884 -0.0126 -0.0128 179.9863 0.0339 -179.9909 -179.9648 0.0104 -179.9957 0.0043 0.0053 -179.9947 -179.9927 0.0049 0.0073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.42269999999996 AuxInfo=1/0/N:8,11,10,7,9,1,2,6,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:13BrClO1O1NN2C3C3C3C3C3HH/rB:;;;s3s4;;s5;s7;s1s6s7;s2s8;s6s10;s8;s11;/rC:;;;;;;;;;;;;; 0.000000 6.261952 0.000000 4.590439 5.202666 0.000000 2.928625 6.259339 2.161074 0.000000 3.371491 5.178398 1.221061 1.211460 0.000000 2.600908 3.966315 4.718348 4.185619 3.788092 0.000000 2.939442 3.986168 2.290505 2.324821 1.481075 2.427940 0.000000 4.195441 2.690889 2.693819 3.580305 2.489282 2.816729 1.407746 0.000000 1.851094 4.434927 3.590844 2.838414 2.537375 1.347611 1.405367 2.410908 0.000000 4.564119 1.704951 4.087502 4.730647 3.760954 2.411897 2.407749 1.395257 2.730618 0.000000 3.910245 2.698720 4.912350 4.958402 4.257660 1.357177 2.776592 2.434636 2.324942 1.412446 0.000000 5.108873 2.877463 2.379948 3.902775 2.697957 3.916938 2.177630 1.100233 3.415154 2.182841 3.442778 0.000000 4.686889 2.887762 5.996115 6.030254 5.357186 2.100318 3.876207 3.441621 3.307376 2.200842 1.100068 4.369609 0.000000 1.1509245 0.4399371 0.3182769 -10.03013 -10.01210 -10.01149 -9.99441 -9.98131 -9.22989 -7.05543 -7.04168 -7.04090 -1.20037 -1.03008 -0.94270 -0.86835 -0.81789 -0.79689 -0.72560 -0.68685 -0.62266 -0.58322 -0.52987 -0.52193 -0.51719 -0.49593 -0.46356 -0.44617 -0.43031 -0.41814 -0.39658 -0.37133 -0.31679 -0.31561 -0.30406 -0.30014 -0.29433 -0.27675 -0.26099 -0.25327 -0.24208 -0.15040 -0.10781 -0.07952 -0.04747 -0.01282 0.03651 0.04682 0.04858 0.05321 0.07300 0.10576 0.12205 0.13308 0.15964 0.19349 0.20759 0.22125 0.23288 0.24855 0.27319 0.28256 0.29613 0.30252 0.31345 0.32986 0.34596 0.35333 0.36633 0.36858 0.38769 0.39587 0.42544 0.44104 0.44773 0.45547 0.50667 0.51875 0.52918 0.53083 0.56363 0.58101 0.59400 0.60123 0.64825 0.66409 0.66658 0.67508 0.68581 0.69597 0.71968 0.75495 0.81037 0.81727 0.86738 0.89218 0.94448 0.97709 1.00979 1.08733 1.18459 1.27232 1.32883 1.38722 1.56922 1.78270 5.83150 5.86302 5.86500 8.26951 8.86378 22.23886 22.44682 22.54412 22.58665 22.67602 31.31349 31.47457 41.45249 41.57328 217.74325 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 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 -100.74868 -18.82199 -18.81754 -14.24852 -14.05445 -10.03013 -10.01210 -10.01149 -9.99441 -9.98131 -9.22989 -7.05543 -7.04168 -7.04090 -1.20037 -1.03008 -0.94270 -0.86835 -0.81789 -0.79689 -0.72560 -0.68685 -0.62266 -0.58322 -0.52987 -0.52193 -0.51719 -0.49593 -0.46356 -0.44617 -0.43031 -0.41814 -0.39658 -0.37133 -0.31679 -0.31561 -0.30406 -0.30014 -0.29433 -0.27675 -0.26099 -0.25327 -0.24208 -0.15040 -0.10781 -0.07952 -0.04747 -0.01282 0.03651 0.04682 0.04858 0.05321 0.07300 0.10576 0.12205 0.13308 0.15964 0.19349 0.20759 0.22125 0.23288 0.24855 0.27319 0.28256 0.29613 0.30252 0.31345 0.32986 0.34596 0.35333 0.36633 0.36858 0.38769 0.39587 0.42544 0.44104 0.44773 0.45547 0.50667 0.51875 0.52918 0.53083 0.56363 0.58101 0.59400 0.60123 0.64825 0.66409 0.66658 0.67508 0.68581 0.69597 0.71968 0.75495 0.81037 0.81727 0.86738 0.89218 0.94448 0.97709 1.00979 1.08733 1.18459 1.27232 1.32883 1.38722 1.56922 1.78270 5.83150 5.86302 5.86500 8.26951 8.86378 22.23886 22.44682 22.54412 22.58665 22.67602 31.31349 31.47457 41.45249 41.57328 217.74325 -0.00002 0.00000 0.00001 -0.00010 -0.00014 0.00009 -0.00046 -0.00023 -0.00027 -0.00033 -0.00026 0.00003 0.00000 -0.00002 0.00289 -0.00708 0.08731 -0.08158 0.15635 0.43289 -0.23568 0.19439 -0.10728 0.11035 0.00005 -0.09497 -0.05017 -0.10383 0.02075 0.11819 -0.00001 -0.02574 0.10326 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10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 13 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|13 H 1S|2S 1.21667 0.79007 1.17456 1.15840 1.33161 0.29467 0.31299 0.50810 0.01931 0.01833 0.01370 0.74382 1.22403 0.97458 1.00959 1.09246 0.92883 1.78747 1.79901 1.80230 0.22779 0.22688 0.22733 0.73802 0.88421 0.91810 0.59089 0.83811 0.94477 1.13260 0.85892 0.98232 0.91307 1.37475 0.92594 1.04787 0.42760 0.16412 0.35373 1.13262 0.85887 0.98529 0.91781 1.03909 1.27147 1.03436 0.21590 0.35267 0.34281 1.15947 0.83052 0.90025 0.55496 1.00881 0.98739 0.99502 0.14309 0.07370 0.29130 1.15981 0.83021 0.89749 0.73554 0.92222 1.16474 0.83408 -0.14434 0.26388 0.27112 1.17432 0.81396 0.76425 0.33156 0.84032 0.89710 0.86027 -0.07648 -0.26295 0.20399 1.17438 0.81402 0.75954 0.52396 0.90140 0.97650 0.73974 -0.07058 0.17787 0.18458 1.17435 0.81406 0.74669 0.69846 0.86608 0.90240 0.81236 0.06177 0.11450 0.25622 1.17434 0.81396 0.75549 0.59840 0.85569 0.92502 0.83690 -0.10244 -0.04054 0.25926 1.17444 0.81406 0.77165 0.51162 0.92509 0.90913 0.74407 0.18769 0.11834 0.18641 0.49704 0.18450 0.50755 0.21001 3.3014 0.1098 -0.0006 3.3032 -81.9334 -83.5542 -76.7144 -3.3345 -0.0029 0.0068 -1.1994 -2.8202 4.0196 -3.3345 -0.0029 0.0068 4.0015 -41.0864 -0.0120 -1.9898 8.2817 0.0119 -12.6926 -15.9765 -0.0215 -0.0113 -2032.6814 -1153.7053 -82.2634 162.1643 -0.0380 113.0765 0.0362 0.0142 -0.0078 -491.7682 -347.0915 -200.6451 0.0157 0.0239 62.7847 0 0 0 0 0 0 0 0 0 0 0 0 0 235.42269999999996 AuxInfo=1/0/N:8,11,10,7,9,1,2,6,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:13BrClO1O1NN2C3C3C3C3C3HH/rB:;;;s3s4;;s5;s7;s1s6s7;s2s8;s6s10;s8;s11;/rC:;;;;;;;;;;;;; 0.000000 6.519000 0.000000 4.738419 5.229738 0.000000 2.988737 6.422241 2.277491 0.000000 3.447253 5.248891 1.292522 1.282238 0.000000 2.779797 4.064876 4.791744 4.303682 3.824768 0.000000 3.002817 4.101001 2.379116 2.401170 1.501120 2.414945 0.000000 4.294416 2.790871 2.688451 3.635160 2.465425 2.802924 1.416014 0.000000 1.945705 4.583003 3.719105 2.958082 2.605643 1.349946 1.424986 2.445451 0.000000 4.717762 1.805318 4.090202 4.819297 3.762709 2.410788 2.425651 1.401848 2.778384 0.000000 4.085240 2.794394 4.951199 5.067650 4.279422 1.356870 2.780337 2.431515 2.354721 1.412725 0.000000 5.164829 2.973865 2.277297 3.891050 2.612166 3.895440 2.163644 1.092951 3.430940 2.193163 3.441031 0.000000 4.864278 2.960457 6.023767 6.136515 5.373496 2.097204 3.873867 3.435363 3.324193 2.195361 1.094252 4.369847 0.000000 1.1320218 0.4083439 0.3000940 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= 122 122 122 122 122 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 2701 NPrTT= 13587 LenC2= 2523 LenP2D= 8990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.67D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 122 122 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -924.102887523106 -924.065652720192 0.037234802914 -924.312869561207 -0.247216841015 -924.281446593448 0.031422967759 -924.321761984348 -0.040315390900 -924.344223714232 -0.022461729884 -924.345350623030 -0.001126908798 -924.345479317075 -0.000128694045 -924.345488467996 -0.000009150921 -924.345489426897 -0.000000958901 -924.345489553786 -0.000000126889 -924.345489558574 -0.000000004788 -924.345489559215 -0.000000000640 -924.345489559248 -0.000000000033 -924.345489559241 0.000000000007 -924.345489559 15 9.131874193357e+02 -3.425525730668e+03 9.619844546916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30100440. IVT= 65439 IEndB= 65439 NGot= 402653184 MDV= 373505995 LenX= 373505995 LenY= 373490425 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.29887181e+00 4.31897146e-02 -2.50786334e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 35 17 8 8 7 7 6 6 6 6 6 1 1 -0.042358706 0.021979307 0.000009859 0.044871476 -0.024353786 -0.000001185 0.009558230 -0.097784744 0.000114066 -0.086394334 0.051759071 -0.000140364 0.064552985 0.026576433 0.000045577 0.028122398 -0.007049954 0.000000715 0.009115408 0.007551364 -0.000020095 -0.006677476 -0.009198864 -0.000002712 0.011000846 0.004033405 -0.000007539 -0.025433405 0.019550852 0.000001515 -0.002226962 0.004855464 -0.000000078 -0.001402452 0.004786977 0.000001331 -0.002728008 -0.002705526 -0.000001091 0.097784744 0.028598900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.370185893483 -924.370261396277 -0.000075502795 -924.370205764693 0.000055631584 -924.370262403524 -0.000056638830 -924.370271506664 -0.000009103140 -924.370271654611 -0.000000147948 -924.370271699703 -0.000000045092 -924.370271703424 -0.000000003721 -924.370271703580 -0.000000000156 -924.370271703638 -0.000000000058 -924.370271703645 -0.000000000007 -924.370271704 11 9.123127839916e+02 -3.396311302881e+03 9.479966052670e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30100440. IVT= 65439 IEndB= 65439 NGot= 402653184 MDV= 373505995 LenX= 373505995 LenY= 373490425 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= 7626 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 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 -100.747990 -18.828856 -18.825225 -14.240497 -14.064396 -10.044906 -10.025065 -10.021845 -10.003742 -9.987037 -9.226790 -7.052974 -7.038684 -7.038137 -1.138964 -0.983686 -0.943100 -0.844146 -0.813726 -0.784662 -0.730302 -0.691367 -0.625330 -0.590084 -0.524859 -0.515590 -0.497539 -0.496793 -0.460671 -0.438519 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20.498328 2.503469 2.816114 1.822026 2.315949 1.838109 1.259638 2.000632 1.895927 1.671447 2.187000 1.878483 1.652710 1.679818 1.718746 2.540403 1.925559 1.202518 1.375971 1.471565 1.506323 1.423809 2.400060 1.652704 1.740210 2.340785 2.025935 2.035793 1.352127 1.930967 2.367773 1.763402 1.986116 1.615949 2.797649 3.007256 1.958020 0.379980 0.319482 0.624348 1.532533 1.980766 2.293753 1.474455 2.744634 2.025275 1.040635 1.286359 1.276161 1.674220 1.344688 1.767713 2.088196 1.393214 2.462842 2.438884 1.978396 1.882664 1.526755 2.016202 1.541395 2.634228 2.232028 1.022760 1.611089 2.064808 2.547713 3.064345 2.707559 2.520637 2.289289 2.361974 2.042997 2.960583 2.383996 2.499683 2.805210 2.644098 2.668470 2.328986 2.577729 2.285586 2.455908 2.859797 2.632120 2.875755 2.784162 2.931005 3.440596 3.022304 3.043127 3.932720 3.800413 4.860239 5.361015 16.516075 16.523450 16.564631 4.059861 34.330454 57.392699 57.407475 57.399623 57.384443 57.387599 80.066276 80.067853 105.851562 105.838523 561.935863 9.123127839916D+02 PT520.799S 2018-03-24T13:49:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Cl O O N N C C C C C H H 0.161592 0.041804 -0.180933 -0.150905 0.055500 0.065261 0.453653 -0.181404 -0.446896 -0.076087 -0.342487 0.318460 0.282441 0.00000 -10.04491 -10.02506 -10.02184 -10.00374 -9.98704 -9.22679 -7.05297 -7.03868 -7.03814 -1.13896 -0.98369 -0.94310 -0.84415 -0.81373 -0.78466 -0.73030 -0.69137 -0.62533 -0.59008 -0.52486 -0.51559 -0.49754 -0.49679 -0.46067 -0.43852 -0.42728 -0.42197 -0.39759 -0.36123 -0.31830 -0.31389 -0.30222 -0.29737 -0.29128 -0.27821 -0.26251 -0.26169 -0.24875 -0.16732 -0.11495 -0.09210 -0.07800 -0.05638 0.02856 0.02946 0.04479 0.04593 0.05518 0.10276 0.11376 0.12402 0.13877 0.15826 0.18273 0.21402 0.22839 0.24025 0.25920 0.28103 0.28193 0.29569 0.31004 0.32012 0.33267 0.34266 0.35611 0.36587 0.37550 0.38293 0.41396 0.44325 0.44804 0.44960 0.50676 0.50703 0.51519 0.52399 0.56156 0.57254 0.59361 0.60011 0.64556 0.65215 0.66071 0.66110 0.68927 0.69992 0.71288 0.76638 0.81470 0.82736 0.86784 0.89107 0.93492 0.96695 1.00167 1.08320 1.18549 1.26369 1.33930 1.37716 1.53552 1.71769 5.83293 5.86235 5.86508 7.87938 8.79090 22.22502 22.43752 22.53074 22.56989 22.65634 31.31313 31.45964 41.42519 41.52693 217.67878 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 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 -100.74799 -18.82886 -18.82522 -14.24050 -14.06440 -10.04491 -10.02506 -10.02184 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0.74819 0.01446 1.10458 -0.66036 1.62544 -0.01510 0.83271 -4.66915 0.07390 -1.41183 0.23412 0.25315 0.00001 -0.10897 -0.03205 -0.12112 -0.25843 -0.11681 -0.02194 0.14908 0.05105 0.08673 -0.07737 0.01232 0.01397 0.01477 -0.05639 -0.00002 -0.00003 -0.00002 0.00001 -0.00032 -0.00026 -0.00026 -0.00048 -0.00020 -0.00016 -0.00052 0.00007 0.00000 0.00004 0.00044 0.00008 0.02822 0.01268 -0.02967 -0.01707 -0.02826 0.08264 0.04027 0.05927 0.08584 0.01022 -0.00138 0.17811 -0.00066 -0.01104 -0.00044 0.14115 0.14184 -0.00004 0.00002 -0.01669 0.00007 -0.03898 0.00032 0.01520 -0.08124 -0.00035 0.01182 0.00004 0.00002 -0.00007 -0.00914 -0.04399 -0.03911 0.00035 0.01522 0.00005 -0.00433 -0.14236 -0.00061 -0.00517 0.00315 0.01485 -0.03329 0.02135 0.00008 -0.16882 -0.06406 -0.00023 0.00461 0.07498 0.00001 0.02022 -0.01288 -0.03989 0.00799 0.00010 0.04299 0.00024 -0.18479 -0.05580 -0.00014 0.00342 -0.00727 -0.05598 -0.00456 -0.06236 -0.03768 -0.14701 0.07606 -0.00019 -0.00029 0.05288 0.01023 -0.00468 -0.01732 0.02903 0.00000 -0.09238 -0.00909 0.20943 0.23837 -0.10304 -0.20177 0.12625 0.09834 0.59017 1.18751 0.05998 -0.36375 0.61133 -0.09617 0.04240 0.00000 0.00423 -0.01405 0.08157 0.03293 0.03084 0.00977 0.00597 0.00293 -0.00890 -0.00241 0.01680 0.00307 0.00117 0.00800 0.00016 0.00046 0.00025 0.00061 0.00197 0.00187 -0.00028 0.00312 0.00299 0.00004 0.00454 -0.00001 0.00000 -0.00109 -0.00619 -0.00040 -0.00328 -0.00813 0.00356 0.00154 -0.00391 -0.02061 0.01043 0.01451 0.01719 0.01480 -0.00046 0.06309 -0.01559 -0.02834 -0.00031 0.08572 0.13293 -0.00005 -0.00011 0.00686 0.00018 -0.07373 0.00050 0.00405 -0.12811 -0.00054 0.00939 0.00001 0.00005 -0.00005 0.02153 -0.13734 -0.16364 0.00141 0.08879 0.00025 0.05995 -1.00929 0.07440 -0.33732 -0.34101 0.12149 0.06561 -0.04616 0.00050 -1.86407 -0.34839 -0.03972 0.93822 1.60725 0.00137 -0.39462 0.18896 0.42072 -0.29225 0.00027 0.79904 0.00387 -0.80815 0.35144 -0.01747 0.76870 -0.08902 -0.70215 -0.28606 -1.05951 -1.34985 -2.69918 1.22664 -0.00279 -0.01562 1.03217 0.78643 -0.33016 0.11864 -1.22652 0.00050 0.24258 0.50907 -0.61111 -1.20601 0.55089 1.68326 -0.32875 -0.72337 -0.60016 -3.56973 0.44913 0.60391 -2.42146 0.45411 -0.30786 0.00004 0.11127 0.08647 -0.59181 -0.25436 -0.13751 -0.11058 -0.10768 -0.06303 0.02908 -0.02574 -0.11835 -0.03443 -0.02226 -0.06702 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 13 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 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1.04303 0.44294 0.18294 0.37027 1.13280 0.85875 0.99569 0.94076 0.98505 1.27072 1.02120 0.22504 0.37919 0.35657 1.15966 0.83047 0.89425 0.64808 0.97836 0.95969 0.96954 0.12958 0.07942 0.30912 1.15974 0.83033 0.89139 0.72940 0.92124 1.17036 0.84127 -0.16434 0.27150 0.27717 1.17440 0.81399 0.76542 0.36924 0.82718 0.88761 0.85183 -0.08442 -0.27626 0.21108 1.17439 0.81402 0.76246 0.52654 0.89669 0.98395 0.73214 -0.09145 0.17810 0.18746 1.17444 0.81414 0.74162 0.71645 0.85176 0.87395 0.79871 0.08004 0.12137 0.23998 1.17447 0.81395 0.74994 0.65015 0.82701 0.90447 0.82195 -0.09593 -0.04860 0.25431 1.17444 0.81408 0.77253 0.51188 0.92413 0.90995 0.74509 0.18317 0.11183 0.18615 0.49779 0.17597 0.50907 0.20419 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Cl O O N N C C C C C H H 0.139285 0.000192 -0.198680 -0.165763 0.041836 0.071944 0.459928 -0.164295 -0.412453 -0.051737 -0.333230 0.326240 0.286733 0.00000 1.27891238e+00 1.69978673e-01 9.29272536e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2507 0.4320 0.0000 3.2793 -82.5362 -84.0930 -77.3284 -3.3541 -0.0120 0.0125 -1.2170 -2.7738 3.9908 -3.3541 -0.0120 0.0125 3.3884 -40.8017 -0.0430 -1.8512 11.6192 0.0355 -11.7425 -15.7170 -0.0486 -0.0234 -2133.9232 -1217.4606 -83.3691 183.3878 -0.0705 141.6920 -0.0105 0.1053 -0.1094 -515.4009 -367.3075 -211.1597 -0.0043 0.0518 73.0226 0 -924.3702717 9.044E-9 3.776E-4 -0.9048053,-2.0622535,2.9670588,-2.4936889,-0.0089478,0.0093012 C01 [X(C5H2Br1Cl1N2O2)] 1.2789124 0.1699787 0.0000093 @ -0.000148688 0.000478272 0.000005175 0.000052449 -0.000083452 0.000000118 -0.000408457 -0.000166349 0.000023863 0.000035957 -0.000489481 0.000009774 0.000835449 0.000589727 -0.000048689 0.000591817 0.000351375 0.000000016 -0.000697091 -0.001438154 0.000010413 -0.000270242 0.000241910 -0.000002126 0.000249578 0.000433774 0.000001635 0.000286406 -0.000258865 -0.000001790 -0.000412716 0.000096780 0.000000639 0.000076502 0.000165974 0.000001639 -0.000190965 0.000078489 -0.000000667 235.42269999999996 AuxInfo=1/0/N:8,11,10,7,9,1,2,6,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:13BrClO1O1NN2C3C3C3C3C3HH/rB:;;;s3s4;;s5;s7;s1s6s7;s2s8;s6s10;s8;s11;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000280681 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H2BrClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.42269999999996 0 1 AuxInfo=1/0/N:8,11,10,7,9,1,2,6,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:13BrClO1O1NN2C3C3C3C3C3HH/rB:;;;s3s4;;s5;s7;s1s6s7;s2s8;s6s10;s8;s11;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10125.inp" -scrdir="/scratch/" chk=000280681-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 000280681 1 2 3 4 5 6 7 8 9 10 11 12 13 79 35 16 16 14 14 12 12 12 12 12 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 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 (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| 0.001470 0.000373 0.008065 0.002156 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.742393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 611.6316516718 123 279 123 43 43 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 235.42269999999996 AuxInfo=1/0/N:8,11,10,7,9,1,2,6,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:13BrClO1O1NN2C3C3C3C3C3HH/rB:;;;s3s4;;s5;s7;s1s6s7;s2s8;s6s10;s8;s11;/rC:;;;;;;;;;;;;; 0.000000 6.518999 0.000000 4.738419 5.229737 0.000000 2.988737 6.422241 2.277492 0.000000 3.447253 5.248890 1.292522 1.282239 0.000000 2.779796 4.064875 4.791744 4.303682 3.824768 0.000000 3.002817 4.101000 2.379116 2.401171 1.501120 2.414944 0.000000 4.294417 2.790870 2.688451 3.635160 2.465425 2.802925 1.416014 0.000000 1.945704 4.583002 3.719105 2.958082 2.605643 1.349946 1.424986 2.445452 0.000000 4.717762 1.805317 4.090201 4.819298 3.762709 2.410789 2.425651 1.401848 2.778385 0.000000 4.085240 2.794393 4.951199 5.067650 4.279422 1.356871 2.780336 2.431514 2.354722 1.412725 0.000000 5.164829 2.973865 2.277297 3.891050 2.612166 3.895440 2.163644 1.092950 3.430940 2.193163 3.441031 0.000000 4.864277 2.960457 6.023766 6.136516 5.373495 2.097204 3.873866 3.435363 3.324193 2.195361 1.094252 4.369846 0.000000 C5H2BrClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 235.42269999999996 AuxInfo=1/0/N:8,11,10,7,9,1,2,6,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:13BrClO1O1NN2C3C3C3C3C3HH/rB:;;;s3s4;;s5;s7;s1s6s7;s2s8;s6s10;s8;s11;/rC:;;;;;;;;;;;;; 1.1320219 0.4083439 0.3000941 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= 2701 NPrTT= 13587 LenC2= 2523 LenP2D= 8990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.67D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 122 122 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -924.104128530215 -923.976922873140 0.127205657076 -924.309003065421 -0.332080192281 -924.188518738810 0.120484326611 -924.305746959667 -0.117228220857 -924.368039558447 -0.062292598780 -924.369280795401 -0.001241236954 -924.370243024267 -0.000962228866 -924.370275277998 -0.000032253730 -924.370277203435 -0.000001925438 -924.370277453685 -0.000000250249 -924.370277468334 -0.000000014649 -924.370277470974 -0.000000002640 -924.370277471086 -0.000000000112 -924.370277471100 -0.000000000014 -924.370277471114 -0.000000000014 -924.370277471 16 9.123129907531e+02 -3.396312128913e+03 9.479972090175e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30100636. IVT= 65635 IEndB= 65635 NGot= 402653184 MDV= 373505799 LenX= 373505799 LenY= 373490229 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652927 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30079990. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 40 vectors produced by pass 0 Test12= 8.19D-15 2.38D-09 XBig12= 4.96D+02 1.19D+01. AX will form 40 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 8.19D-15 2.38D-09 XBig12= 7.65D+02 8.95D+00. 39 vectors produced by pass 2 Test12= 8.19D-15 2.38D-09 XBig12= 3.84D+00 4.03D-01. 39 vectors produced by pass 3 Test12= 8.19D-15 2.38D-09 XBig12= 1.26D-02 1.51D-02. 39 vectors produced by pass 4 Test12= 8.19D-15 2.38D-09 XBig12= 5.18D-06 3.92D-04. 15 vectors produced by pass 5 Test12= 8.19D-15 2.38D-09 XBig12= 1.36D-09 4.40D-06. 2 vectors produced by pass 6 Test12= 8.19D-15 2.38D-09 XBig12= 1.98D-13 5.99D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 213 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.022 1.188 107.055 -0.032 -0.020 34.888 388.842 32.133 244.276 -0.297 -0.162 49.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT328.900S 2018-03-24T13:51:27.000+01:00 -100.74797 -18.82885 -18.82522 -14.24049 -14.06439 -10.04490 -10.02506 -10.02184 -10.00373 -9.98703 -9.22677 -7.05295 -7.03866 -7.03812 -1.13896 -0.98368 -0.94309 -0.84414 -0.81372 -0.78466 -0.73030 -0.69136 -0.62533 -0.59008 -0.52485 -0.51559 -0.49754 -0.49679 -0.46067 -0.43852 -0.42727 -0.42196 -0.39759 -0.36122 -0.31829 -0.31389 -0.30221 -0.29736 -0.29128 -0.27820 -0.26251 -0.26168 -0.24875 -0.16732 -0.11494 -0.09210 -0.07799 -0.05637 0.02856 0.02947 0.04481 0.04596 0.05516 0.10276 0.11377 0.12402 0.13877 0.15827 0.18274 0.21406 0.22839 0.24025 0.25920 0.28106 0.28197 0.29571 0.31004 0.32015 0.33265 0.34267 0.35608 0.36590 0.37547 0.38293 0.41398 0.44325 0.44803 0.44950 0.50677 0.50704 0.51519 0.52400 0.56156 0.57258 0.59362 0.60012 0.64557 0.65209 0.66072 0.66111 0.68933 0.69989 0.71288 0.76642 0.81469 0.82737 0.86784 0.89108 0.93495 0.96695 1.00168 1.08319 1.18552 1.26373 1.33930 1.37715 1.53551 1.71772 5.83294 5.86234 5.86510 7.87953 8.79094 22.22503 22.43753 22.53075 22.56990 22.65635 31.31314 31.45965 41.42520 41.52693 217.67880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Cl O O N N C C C C C H H 0.139346 0.000256 -0.198692 -0.165784 0.041858 0.071906 0.459948 -0.164211 -0.412551 -0.051773 -0.333220 0.326189 0.286728 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl O O N N C C C C C 0.139346 0.000256 -0.198692 -0.165784 0.041858 0.071906 0.459948 0.161978 -0.412551 -0.051773 -0.046492 0.00000 1.04811918e+00 -7.52268192e-01 -7.72885794e-05 1.70021916e+02 1.18804677e+00 1.07055131e+02 -3.20385826e-02 -2.03501531e-02 3.48884247e+01 -36.7607 -8.5834 -5.0014 -0.0021 -0.0013 0.0014 1.6096 60.6295 146.4635 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 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 -36.7158 60.6186 146.4618 166.0815 173.5613 247.2853 297.2647 323.9046 369.1422 440.1187 447.6547 502.5841 546.5251 626.4029 682.7052 719.2424 742.5628 832.7327 913.3350 946.7934 998.8239 1086.4763 1098.2168 1181.2392 1202.4753 1317.2094 1338.0736 1375.5457 1411.9022 1514.3796 1556.1766 3166.4318 3185.4043 16.3659 10.0412 6.8582 19.4826 20.4567 29.9870 8.0843 12.4767 9.0343 5.0806 11.4592 4.2229 8.6820 9.1882 8.6941 12.7064 5.9458 11.5729 1.5061 1.3791 7.7411 7.1137 1.7327 14.7491 2.3928 4.4562 3.3565 4.0246 3.4694 8.9604 7.8174 1.0939 1.0928 0.0130 0.0217 0.0867 0.3166 0.3631 1.0804 0.4209 0.7712 0.7253 0.5798 1.3530 0.6285 1.5279 2.1242 2.3875 3.8728 1.9316 4.7283 0.7402 0.7284 4.5502 4.9475 1.2312 12.1253 2.0385 4.5554 3.5408 4.4867 4.0749 12.1073 11.1540 6.4618 6.5333 0.0029 0.0704 3.5403 1.1919 0.0727 1.7551 1.0454 1.8893 1.6268 1.2988 15.9605 16.6918 36.6158 2.0781 0.0632 34.3635 8.3761 15.1130 18.5057 11.1470 70.4816 33.2108 31.8883 200.2601 78.2799 7.7420 49.1091 8.9285 292.2265 31.6053 6.3104 3.4052 15.4370 35 17 8 8 7 7 6 6 6 6 6 1 1 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.62 0.00 0.00 -0.76 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 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