Gaussian 09 GINC-KIMIK2071 CBGUSER 000256437 EM64L-G09RevD.01 24-Feb-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 343.9604999999998 0 1 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24645.inp" -scrdir="/scratch/" chk=000256437.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 000256437 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 79 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 17 10 16 14 24 25 15 26 27 6 7 18 19 8 10 9 11 9 12 13 14 15 20 16 21 17 22 16 17 23 1.89 1.8964 1.383 1.009 1.0095 1.4135 1.0088 1.009 1.5076 1.5123 1.1088 1.1085 1.4336 1.3782 1.4308 1.38 1.464 1.3882 1.3884 1.4244 1.4211 1.0844 1.3982 1.0907 1.4003 1.0887 1.413 1.4096 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 14 14 24 15 15 26 6 6 6 7 7 18 5 5 8 5 5 9 6 6 9 7 7 8 1 1 6 7 7 15 8 8 16 9 9 17 3 3 10 4 4 11 2 2 12 13 13 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 24 25 25 26 27 27 7 18 19 18 19 19 8 10 10 9 11 11 9 12 12 8 13 13 6 14 14 15 20 20 16 21 21 17 22 22 10 16 16 11 17 17 12 14 14 15 23 23 120.5372 120.5706 114.546 116.8358 116.8059 112.5187 102.9092 111.7635 111.763 112.18 112.3082 106.0773 110.4184 129.128 120.4535 110.1358 128.399 121.465 108.05 120.5989 131.3509 108.4864 120.1714 131.3422 122.6063 117.5302 119.8612 117.8234 121.384 120.7847 118.3724 120.9665 120.661 119.1948 120.7728 120.0323 120.4088 121.1565 118.3728 119.1386 119.7901 120.9701 121.1849 116.4724 122.3405 120.372 119.4313 120.1902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 24 24 25 25 26 26 27 27 7 7 18 18 19 19 6 6 18 18 19 19 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 1 1 6 6 7 7 20 20 8 8 21 21 9 9 22 22 3 3 10 10 4 4 11 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 10 16 10 16 11 17 11 17 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 1 14 1 14 8 13 8 13 15 20 15 20 7 13 7 13 16 21 16 21 17 22 17 22 3 16 3 16 4 17 4 17 2 14 2 14 15 23 15 23 2 12 2 12 13 23 13 23 -13.8802 169.0294 -169.2002 13.7093 -23.4629 160.1598 -160.8979 22.7248 0.0185 179.9418 -120.5479 59.3754 120.7369 -59.3398 -0.074 179.7455 120.2062 -59.9743 -120.4183 59.4012 0.0415 -179.8486 -179.8895 0.2205 0.4433 179.8712 -179.6401 -0.2122 0.1024 -179.8673 -179.7318 0.2985 179.7458 0.7557 -0.4529 -179.4429 -0.0887 179.8764 179.7853 -0.2496 -0.1934 179.8445 179.9459 -0.0162 -0.2697 179.8329 179.7686 -0.1288 2.4691 179.6394 -176.9874 0.1829 -175.732 0.6013 3.2644 179.5977 179.6165 0.1706 -0.4213 -179.8672 0.4197 179.4952 -179.6821 -0.6066 -2.4864 176.9841 -179.6345 -0.1641 175.7153 -3.3532 -0.5943 -179.6628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 7260 NPrTT= 36403 LenC2= 6694 LenP2D= 22589. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 192 RedAO= T EigKep= 1.89D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00604 0.00910 0.01346 0.01514 0.01518 0.01587 0.01704 0.01719 0.01777 0.01830 0.01865 0.01917 0.01956 0.01979 0.02020 0.02023 0.02103 0.02106 0.02166 0.02171 0.02178 0.02183 0.04876 0.07095 0.08532 0.09309 0.14839 0.16000 0.16000 0.16000 0.16001 0.16006 0.16027 0.16095 0.18265 0.18620 0.22449 0.22855 0.23612 0.23751 0.24002 0.24737 0.25000 0.25000 0.25011 0.25056 0.25810 0.26567 0.30330 0.30728 0.32726 0.32753 0.34750 0.34996 0.35303 0.35478 0.35617 0.36231 0.38849 0.40622 0.41060 0.42371 0.43258 0.44166 0.44514 0.45489 0.46050 0.46139 0.46165 0.46442 0.46930 0.47935 0.48373 0.49073 0.51121 RFO step: Lambda=-1.66009901D-06. 1 2 3 0.00114234 0.00000323 0.00000000 0.00005442 0.00005434 0.00005434 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.73037 3.73076 2.61629 1.92130 1.92145 2.64058 1.91869 1.91871 2.87519 2.88345 2.09319 2.09312 2.70457 2.63539 2.69960 2.64601 2.77930 2.66647 2.66891 2.70887 2.70017 2.07354 2.65578 2.06615 2.66286 2.07127 2.70440 2.69977 2.07306 2.09667 2.09432 2.09204 2.11008 2.10869 2.06430 1.79480 1.94634 1.94665 1.96131 1.96144 1.85588 1.92059 2.27188 2.09072 1.91909 2.24605 2.11804 1.89410 2.09388 2.29521 1.89620 2.08656 2.30043 2.07944 2.06570 2.13805 2.08109 2.11060 2.09150 2.07029 2.11856 2.09433 2.08668 2.11077 2.08574 2.13252 2.13651 2.01416 2.10180 2.09919 2.08220 2.06367 2.06024 2.15927 2.11180 2.09185 2.07954 0.01000 -3.13264 3.13264 -0.01000 -0.00806 3.13409 -3.13288 0.00927 -0.00008 3.14144 -2.10547 1.03606 2.10561 -1.03605 0.00017 3.14151 2.09525 -1.04660 -2.09534 1.04599 -0.00004 -3.14111 -3.14157 0.00055 0.00089 -3.14108 -3.14078 0.00044 -0.00020 3.14122 -3.14156 -0.00013 3.14154 0.00014 -0.00033 3.14145 0.00015 -3.14125 3.14114 -0.00026 -0.00045 3.14072 -3.14138 -0.00021 0.00027 -3.14133 -3.14154 0.00004 -0.00276 3.13981 3.13920 -0.00141 -3.14039 0.00065 0.00102 -3.14112 3.14063 -0.00064 -0.00055 3.14137 0.00007 3.14156 -3.14152 -0.00003 0.00284 -3.13908 -3.13973 0.00153 3.14051 -0.00098 -0.00053 3.14116 -0.00002 -0.00010 0.00005 -0.00005 0.00001 0.00020 0.00007 0.00007 0.00005 0.00004 -0.00001 0.00001 -0.00010 0.00017 0.00001 0.00006 0.00003 0.00002 0.00003 0.00027 0.00007 0.00004 0.00012 0.00001 0.00009 0.00002 -0.00031 -0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00005 -0.00002 0.00008 -0.00006 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00013 0.00030 -0.00017 0.00006 0.00000 -0.00006 0.00004 0.00001 -0.00005 0.00000 0.00003 -0.00002 0.00027 -0.00040 0.00013 -0.00002 0.00006 -0.00004 0.00008 -0.00004 -0.00004 0.00001 -0.00003 0.00002 -0.00007 -0.00007 0.00007 0.00007 0.00004 0.00004 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00062 -0.00059 0.00026 0.00012 0.00015 0.00091 0.00026 0.00025 -0.00019 -0.00007 0.00007 0.00006 0.00023 -0.00003 0.00017 -0.00013 0.00008 -0.00032 -0.00019 0.00091 0.00027 -0.00016 0.00018 0.00004 0.00019 0.00002 0.00006 -0.00012 -0.00010 0.00013 0.00029 -0.00137 0.00005 0.00005 -0.00073 0.00018 0.00005 0.00007 -0.00002 -0.00003 -0.00023 -0.00009 -0.00020 0.00030 -0.00005 0.00000 0.00005 0.00002 0.00004 -0.00007 -0.00006 0.00001 0.00005 0.00038 0.00039 -0.00077 -0.00011 0.00000 0.00011 0.00036 -0.00035 -0.00001 0.00004 -0.00015 0.00011 -0.00001 -0.00069 0.00069 -0.00011 0.00002 0.00009 0.00059 0.00003 -0.00062 -0.00007 0.00001 0.00006 -0.00016 -0.00055 0.00054 0.00015 0.00223 0.00236 -0.00208 -0.00195 -0.00004 -0.00022 -0.00015 -0.00033 0.00007 -0.00012 0.00002 -0.00003 0.00017 0.00013 -0.00016 -0.00020 0.00005 0.00033 0.00021 0.00049 0.00027 0.00016 0.00007 -0.00003 0.00001 0.00002 0.00005 0.00006 -0.00004 -0.00015 -0.00009 -0.00020 -0.00004 -0.00005 -0.00036 -0.00037 -0.00048 -0.00030 -0.00013 0.00005 -0.00002 0.00002 -0.00001 0.00003 -0.00084 -0.00048 -0.00074 -0.00038 0.00021 0.00008 0.00032 0.00019 -0.00007 0.00004 -0.00025 -0.00014 0.00002 0.00021 -0.00002 0.00018 0.00085 0.00074 0.00049 0.00038 -0.00018 -0.00038 -0.00004 -0.00024 -0.00013 -0.00039 -0.00002 -0.00017 -0.00010 -0.00033 -0.00010 -0.00008 0.00028 0.00012 -0.00006 0.00000 -0.00041 0.00033 -0.00005 0.00018 0.00004 0.00014 0.00012 -0.00006 -0.00007 0.00021 0.00016 0.00003 0.00011 0.00001 -0.00063 -0.00012 0.00011 0.00000 -0.00021 0.00032 -0.00026 -0.00014 0.00048 -0.00011 0.00010 -0.00011 0.00008 -0.00003 0.00007 0.00008 -0.00019 0.00011 -0.00006 0.00032 -0.00026 0.00002 -0.00003 0.00001 0.00007 0.00010 -0.00017 -0.00055 0.00082 -0.00028 0.00025 0.00014 -0.00039 -0.00004 0.00027 -0.00023 -0.00002 0.00025 -0.00023 0.00051 -0.00079 0.00028 -0.00014 0.00022 -0.00008 -0.00013 0.00017 -0.00004 0.00001 -0.00017 0.00016 -0.00348 -0.00306 0.00315 0.00357 0.00269 0.00272 -0.00339 -0.00336 0.00008 0.00028 -0.00001 0.00020 -0.00008 0.00012 -0.00019 0.00010 -0.00009 0.00020 0.00003 0.00032 0.00006 -0.00049 -0.00012 -0.00067 -0.00065 -0.00034 -0.00043 -0.00012 0.00023 0.00039 -0.00004 0.00013 -0.00003 -0.00004 0.00029 0.00028 -0.00018 -0.00037 0.00046 0.00027 0.00057 0.00068 -0.00012 -0.00002 -0.00022 -0.00025 -0.00001 -0.00004 0.00164 0.00124 0.00134 0.00094 -0.00057 -0.00060 -0.00056 -0.00059 0.00062 0.00032 0.00051 0.00022 -0.00010 -0.00025 -0.00007 -0.00023 -0.00174 -0.00145 -0.00135 -0.00105 0.00048 0.00064 0.00051 0.00067 -0.00076 -0.00098 0.00024 -0.00005 0.00005 0.00058 0.00016 0.00016 0.00009 0.00005 0.00001 0.00006 -0.00018 0.00030 0.00013 0.00005 0.00011 -0.00018 -0.00007 0.00085 0.00020 0.00004 0.00034 0.00007 0.00030 0.00003 -0.00057 -0.00025 0.00001 0.00044 0.00040 -0.00074 0.00001 0.00013 -0.00003 0.00007 0.00014 -0.00004 0.00006 -0.00006 -0.00017 -0.00001 -0.00039 0.00041 -0.00011 0.00032 -0.00021 0.00004 0.00002 -0.00006 0.00001 0.00010 -0.00012 -0.00016 0.00121 -0.00105 0.00013 0.00014 -0.00028 0.00032 -0.00007 -0.00024 0.00002 0.00010 -0.00012 0.00050 -0.00147 0.00097 -0.00025 0.00024 0.00001 0.00046 0.00020 -0.00066 -0.00006 -0.00016 0.00022 -0.00365 -0.00361 0.00368 0.00372 0.00492 0.00508 -0.00546 -0.00530 0.00004 0.00006 -0.00015 -0.00013 -0.00001 0.00001 -0.00017 0.00008 0.00008 0.00033 -0.00013 0.00011 0.00010 -0.00017 0.00009 -0.00019 -0.00038 -0.00018 -0.00036 -0.00016 0.00024 0.00041 0.00001 0.00019 -0.00007 -0.00019 0.00020 0.00008 -0.00021 -0.00041 0.00010 -0.00010 0.00009 0.00038 -0.00025 0.00003 -0.00024 -0.00023 -0.00003 -0.00001 0.00080 0.00076 0.00060 0.00056 -0.00036 -0.00052 -0.00024 -0.00040 0.00055 0.00036 0.00026 0.00008 -0.00008 -0.00004 -0.00009 -0.00005 -0.00089 -0.00071 -0.00085 -0.00067 0.00031 0.00027 0.00046 0.00042 3.72961 3.72978 2.61654 1.92126 1.92150 2.64117 1.91885 1.91887 2.87528 2.88350 2.09320 2.09318 2.70438 2.63569 2.69972 2.64606 2.77941 2.66629 2.66884 2.70972 2.70036 2.07358 2.65611 2.06622 2.66316 2.07130 2.70383 2.69952 2.07307 2.09711 2.09472 2.09129 2.11009 2.10882 2.06427 1.79487 1.94649 1.94661 1.96138 1.96137 1.85572 1.92057 2.27149 2.09112 1.91898 2.24637 2.11784 1.89414 2.09390 2.29515 1.89621 2.08666 2.30031 2.07928 2.06691 2.13700 2.08123 2.11074 2.09122 2.07061 2.11849 2.09409 2.08670 2.11087 2.08561 2.13302 2.13504 2.01513 2.10155 2.09943 2.08221 2.06413 2.06044 2.15862 2.11174 2.09168 2.07976 0.00636 -3.13624 3.13632 -0.00628 -0.00314 3.13917 -3.13834 0.00396 -0.00004 3.14150 -2.10562 1.03592 2.10560 -1.03604 0.00000 3.14158 2.09533 -1.04627 -2.09548 1.04611 0.00007 -3.14128 -3.14148 0.00036 0.00050 -3.14126 -3.14114 0.00028 0.00004 -3.14155 -3.14154 0.00005 3.14147 -0.00005 -0.00013 3.14153 -0.00006 3.14152 3.14124 -0.00036 -0.00036 3.14110 3.14155 -0.00018 0.00002 -3.14157 -3.14157 0.00003 -0.00196 3.14057 3.13980 -0.00085 -3.14075 0.00013 0.00078 -3.14152 3.14117 -0.00028 -0.00029 3.14145 -0.00002 3.14152 3.14157 -0.00008 0.00194 -3.13979 -3.14059 0.00086 3.14082 -0.00071 -0.00006 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000398 0.000072 0.006184 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.522637e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 17 10 16 14 24 25 15 26 27 6 7 18 19 8 10 9 11 9 12 13 14 15 20 16 21 17 22 16 17 23 1.974 1.9742 1.3845 1.0167 1.0168 1.3973 1.0153 1.0153 1.5215 1.5259 1.1077 1.1076 1.4312 1.3946 1.4286 1.4002 1.4707 1.411 1.4123 1.4335 1.4289 1.0973 1.4054 1.0934 1.4091 1.0961 1.4311 1.4287 1.097 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 14 14 24 15 15 26 6 6 6 7 7 18 5 5 8 5 5 9 6 6 9 7 7 8 1 1 6 7 7 15 8 8 16 9 9 17 3 3 10 4 4 11 2 2 12 13 13 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 24 25 25 26 27 27 7 18 19 18 19 19 8 10 10 9 11 11 9 12 12 8 13 13 6 14 14 15 20 20 16 21 21 17 22 22 10 16 16 11 17 17 12 14 14 15 23 23 120.1306 119.9957 119.8648 120.8986 120.819 118.2756 102.8345 111.5172 111.535 112.3749 112.382 106.3342 110.0416 130.1692 119.7893 109.956 128.689 121.355 108.5238 119.9706 131.5056 108.6442 119.5509 131.8049 119.1432 118.3557 122.5011 119.2377 120.9283 119.834 118.6189 121.3848 119.9964 119.558 120.9381 119.5039 122.1842 122.413 115.4028 120.424 120.2746 119.3013 118.2395 118.0431 123.7173 120.997 119.854 119.1489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 24 24 25 25 26 26 27 27 7 7 18 18 19 19 6 6 18 18 19 19 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 1 1 6 6 7 7 20 20 8 8 21 21 9 9 22 22 3 3 10 10 4 4 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 10 16 10 16 11 17 11 17 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 1 14 1 14 8 13 8 13 15 20 15 20 7 13 7 13 16 21 16 21 17 22 17 22 3 16 3 16 4 17 4 17 2 14 2 14 15 23 15 23 2 12 2 12 13 23 13 0.5732 -179.4868 179.4868 -0.5731 -0.4617 179.5703 -179.5009 0.531 -0.0044 179.9915 -120.6343 59.3616 120.6427 -59.3613 0.0097 179.995 120.0489 -59.9658 -120.0543 59.931 -0.0021 -179.9723 -179.9986 0.0313 0.0508 -179.9705 -179.9536 0.0251 -0.0114 -180.0211 -179.998 -0.0076 179.9973 0.0079 -0.0189 179.9917 0.0084 180.0197 179.9739 -0.0148 -0.0258 179.9502 180.012 -0.0121 0.0152 -179.9852 -179.997 0.0026 -0.1582 179.8978 179.8629 -0.081 -179.931 0.0374 0.0585 -179.9731 179.9447 -0.0365 -0.0316 179.9873 0.0037 179.998 180.0042 -0.0015 0.1626 -179.8562 -179.8936 0.0876 179.9382 -0.0561 -0.0302 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.9604999999998 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641313 0.000000 3.037263 3.018638 0.000000 8.414349 9.641243 9.674489 0.000000 3.374535 6.170650 5.039095 5.043143 0.000000 2.877221 4.677400 3.687502 6.037411 1.507577 0.000000 4.829439 6.505847 6.036686 3.687811 1.512288 2.361883 0.000000 4.213244 4.162765 4.196035 5.641862 2.415790 1.433607 2.349210 0.000000 5.200726 5.478643 5.635275 4.201953 2.413269 2.345027 1.430779 1.464004 0.000000 1.889967 4.162091 2.436333 7.405122 2.606598 1.378154 3.720150 2.440757 3.652708 0.000000 5.972297 7.823519 7.404114 2.444056 2.604569 3.719006 1.379957 3.663542 2.452062 5.052569 0.000000 4.727795 2.880573 3.723336 6.767950 3.729490 2.451221 3.713721 1.388224 2.599214 2.838763 4.980659 0.000000 6.580109 6.072863 6.763327 3.724518 3.726042 3.710600 2.443680 2.599288 1.388404 4.969672 2.848981 3.298280 0.000000 2.844172 2.825253 1.383017 8.325864 3.875109 2.425455 4.726028 2.813954 4.255378 1.424355 6.103600 2.462819 5.387322 0.000000 7.216836 8.239826 8.297009 1.413465 3.854724 4.699009 2.398815 4.232474 2.790326 6.075751 1.421067 5.362903 2.438066 6.939144 0.000000 4.164018 1.896442 2.435448 8.015075 4.274345 2.782421 4.686704 2.393130 3.813832 2.436831 6.037398 1.398248 4.671391 1.412996 6.603788 0.000000 7.471910 7.472319 8.019449 2.442289 4.286950 4.695483 2.790600 3.823919 2.405274 6.040487 2.463362 4.676531 1.400341 6.637552 1.409638 6.029818 0.000000 3.331944 6.719164 5.345846 5.332945 1.108804 2.177572 2.186900 3.181619 3.181131 2.976044 2.980873 4.425119 4.423653 4.298882 4.288156 4.848996 4.867166 0.000000 3.324873 6.714802 5.323791 5.364193 1.108531 2.177357 2.188276 3.182634 3.183546 2.975702 2.979517 4.424705 4.427327 4.297487 4.290732 4.848329 4.869229 1.771743 0.000000 6.092449 8.649378 7.914711 2.682202 2.895701 4.262698 2.153799 4.501310 3.442410 5.493696 1.084416 5.866843 3.933336 6.688153 2.184680 6.808084 3.446556 3.017602 3.020374 0.000000 5.818274 3.015097 4.601450 6.832287 4.577208 3.447204 4.253101 2.162131 2.921227 3.929417 5.371891 1.090661 3.143618 3.448372 5.473593 2.167954 4.536400 5.292784 5.292113 6.354649 0.000000 7.108459 5.647784 6.826024 4.600494 4.571233 4.248386 3.437802 2.917054 2.158588 5.356419 3.937635 3.139902 1.088656 5.494738 3.424098 4.532308 2.161505 5.286889 5.291560 5.021980 2.632689 0.000000 8.528126 8.089143 8.914459 2.674325 5.371731 5.718649 3.876611 4.735274 3.387523 7.040180 3.445863 5.412899 2.152950 7.536723 2.169431 6.801661 1.086082 5.935917 5.941217 4.343090 5.083566 2.478902 0.000000 2.562992 4.003564 1.008963 10.053834 5.195010 4.019790 6.371755 4.797938 6.176729 2.652971 7.700771 4.540395 7.396368 2.085367 8.715403 3.343677 8.581567 5.350718 5.382999 8.088427 5.485964 7.567970 9.529006 0.000000 4.022871 2.546523 1.009493 10.381909 5.920926 4.504205 6.808440 4.788388 6.251493 3.348563 8.186881 4.052220 7.267071 2.086138 8.986304 2.660681 8.583770 6.238509 6.265069 8.763813 4.762171 7.190387 9.415008 1.698039 0.000000 8.476078 10.236014 10.012145 1.008757 5.163614 6.332152 3.981689 6.140472 4.760494 7.664240 2.618935 7.357212 4.499020 8.701700 2.074325 8.532316 3.313484 5.384847 5.314697 2.449360 7.530315 5.443286 3.637352 10.310855 10.782441 0.000000 9.254900 10.060586 10.334682 1.009011 5.883018 6.764256 4.461158 6.211629 4.749223 8.141207 3.319658 7.224926 4.011171 8.968748 2.074207 8.533547 2.621864 6.253666 6.198154 3.648585 7.151054 4.721961 2.443153 10.778583 10.995315 1.677897 0.000000 0.3584507 0.1742964 0.1173721 -9.94486 -9.91732 -9.90972 -9.90858 -9.90739 -9.90671 -9.89841 -9.89718 -9.89564 -9.89513 -0.86588 -0.84340 -0.81103 -0.78532 -0.77833 -0.74576 -0.71676 -0.68768 -0.67036 -0.64013 -0.62280 -0.57915 -0.54786 -0.53815 -0.52273 -0.48978 -0.47730 -0.46310 -0.45846 -0.43617 -0.41637 -0.40545 -0.39679 -0.39558 -0.38427 -0.37365 -0.36543 -0.36376 -0.34518 -0.33591 -0.32708 -0.30688 -0.30352 -0.29477 -0.29406 -0.27012 -0.26759 -0.25998 -0.25512 -0.22177 -0.21130 -0.19494 -0.15610 -0.04773 -0.04318 -0.03923 -0.02571 -0.01718 0.01627 0.02223 0.04212 0.04315 0.05058 0.05708 0.05906 0.06193 0.08855 0.09227 0.10153 0.10517 0.11050 0.13321 0.14226 0.14429 0.15669 0.16520 0.17041 0.19076 0.19898 0.20104 0.21545 0.22203 0.22798 0.23621 0.24534 0.25737 0.26426 0.26733 0.28261 0.29684 0.30152 0.30733 0.31002 0.32082 0.33168 0.33895 0.34210 0.34863 0.35347 0.36000 0.37554 0.37948 0.38090 0.38812 0.39945 0.40143 0.40454 0.41136 0.41272 0.41913 0.42046 0.42668 0.43189 0.43828 0.44792 0.45654 0.45969 0.46247 0.46949 0.47060 0.47526 0.49351 0.51660 0.52147 0.53403 0.54445 0.55546 0.56542 0.57802 0.58467 0.59070 0.62238 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0.02906 0.01821 -0.01640 -0.02396 0.00709 0.01606 0.00170 -0.00592 0.00837 0.01002 -0.01971 -0.02867 0.00220 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21146 0.79931 1.32735 0.99684 1.35779 0.48396 0.20740 0.54512 0.02567 0.01206 0.02528 1.21154 0.79408 1.15923 1.15981 1.36052 0.34948 0.34008 0.55292 0.01668 0.01701 0.02399 1.15905 0.83129 0.81638 0.76545 0.95128 1.00343 1.20499 0.17800 0.21545 0.55453 1.15916 0.83121 0.82492 0.78105 0.94565 0.97839 1.20260 0.19257 0.17160 0.56327 1.17418 0.81410 0.72043 0.69433 0.86247 0.91676 0.93382 0.19911 0.15289 0.25660 1.17433 0.81370 0.75238 0.37660 0.91533 0.91002 0.78262 -0.18489 -0.14984 0.17754 1.17436 0.81371 0.75492 0.40354 0.92995 0.90239 0.76492 -0.11620 -0.17501 0.20573 1.17428 0.81372 0.75168 0.42772 0.91675 0.90765 0.81018 -0.03736 -0.23776 0.22431 1.17427 0.81374 0.74970 0.42936 0.90510 0.92161 0.81378 -0.06076 -0.13104 0.22325 1.17430 0.81386 0.71858 0.86743 0.94258 0.77038 0.89481 0.29726 -0.07454 0.31650 1.17423 0.81402 0.73864 0.57704 0.92723 0.92187 0.82118 0.17711 0.21650 0.26321 1.17429 0.81397 0.74694 0.52951 0.90461 0.95611 0.78967 0.14419 0.16603 0.22200 1.17432 0.81400 0.74920 0.53511 0.92519 0.94592 0.76761 0.05556 0.16533 0.24347 1.17433 0.81399 0.76366 0.24690 0.84813 0.92259 0.82127 -0.03981 -0.54798 0.14566 1.17443 0.81406 0.76907 0.31453 0.82857 0.94930 0.78395 -0.06562 -0.20184 0.18667 1.17434 0.81397 0.72896 0.74729 0.87170 0.82735 0.89276 0.18366 -0.02738 0.30470 1.17429 0.81412 0.74419 0.52961 0.92693 0.90789 0.81461 0.16324 0.09057 0.26852 0.50443 0.23703 0.50463 0.23752 0.52059 0.23306 0.51453 0.22863 0.52008 0.23978 0.51948 0.25277 0.49502 0.19752 0.49382 0.19915 0.50569 0.20646 0.50540 0.20725 -2.1572 -1.0501 -0.4642 2.4437 -87.1472 -109.9375 -124.4452 -1.8878 8.9357 0.0607 20.0295 -2.7609 -17.2686 -1.8878 8.9357 0.0607 -230.8522 12.3055 0.8502 -85.3196 -16.3637 -22.1891 -55.9973 0.5361 0.4153 -3.8929 -4915.8593 -2074.6177 -158.1417 -113.0977 315.1548 -71.9875 2.4643 44.5502 2.0591 -1297.9277 -1200.1272 -402.6192 5.1630 14.9097 -15.1723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.9604999999998 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.857676 0.000000 3.159470 3.153985 0.000000 8.464994 9.731064 9.787907 0.000000 3.384261 6.276743 5.110332 5.087056 0.000000 2.919419 4.773376 3.747068 6.091188 1.521483 0.000000 4.859599 6.590672 6.116671 3.720707 1.525855 2.382131 0.000000 4.266685 4.237959 4.260507 5.685865 2.419860 1.431195 2.355261 0.000000 5.245074 5.542851 5.708044 4.238860 2.420113 2.355602 1.428566 1.470742 0.000000 1.974026 4.251022 2.466948 7.477892 2.645215 1.394589 3.759983 2.444667 3.674243 0.000000 6.012314 7.919307 7.505229 2.452826 2.638155 3.760383 1.400209 3.688801 2.466383 5.115842 0.000000 4.802956 2.915182 3.766603 6.832418 3.754177 2.461101 3.742145 1.411037 2.627670 2.828959 5.026850 0.000000 6.650854 6.129933 6.858167 3.742107 3.753861 3.745163 2.454712 2.631921 1.412325 5.012621 2.853893 3.347281 0.000000 2.939310 2.932960 1.384484 8.436393 3.939965 2.479522 4.801828 2.876042 4.325732 1.433475 6.199883 2.501201 5.479563 0.000000 7.283157 8.346246 8.423174 1.397337 3.906052 4.763869 2.440630 4.290494 2.841582 6.157727 1.428866 5.441565 2.469862 7.062453 0.000000 4.253262 1.974236 2.467576 8.086922 4.305470 2.799153 4.723450 2.421937 3.848269 2.421358 6.093103 1.405376 4.727399 1.431105 6.689585 0.000000 7.538196 7.538817 8.123920 2.450812 4.323046 4.739931 2.812068 3.863511 2.437988 6.096806 2.465931 4.734031 1.409124 6.739439 1.428658 6.094322 0.000000 3.320323 6.824089 5.398526 5.393676 1.107666 2.185886 2.200435 3.182675 3.187351 3.011981 3.015133 4.444485 4.450884 4.353426 4.337913 4.873814 4.902777 0.000000 3.319721 6.823557 5.399939 5.394088 1.107630 2.186082 2.200496 3.182877 3.187427 3.012242 3.015031 4.444493 4.450796 4.353957 4.337930 4.873856 4.902666 1.773095 0.000000 6.117866 8.761527 8.018640 2.694263 2.928637 4.307075 2.178050 4.531507 3.464292 5.563515 1.097269 5.919528 3.951156 6.786575 2.192176 6.869063 3.461199 3.054660 3.054453 0.000000 5.896177 2.992911 4.636320 6.906918 4.608884 3.462370 4.288930 2.189372 2.959864 3.922153 5.424543 1.093358 3.202270 3.480040 5.561618 2.169545 4.604356 5.319443 5.319207 6.415205 0.000000 7.199688 5.692100 6.927130 4.618614 4.607887 4.290467 3.456787 2.960343 2.188089 5.402695 3.949900 3.196971 1.096071 5.592528 3.457401 4.596724 2.169857 5.323119 5.322978 5.047145 2.700454 0.000000 8.608833 8.155253 9.030884 2.679023 5.418980 5.774897 3.909036 4.788657 3.432913 7.106961 3.456299 5.483688 2.174416 7.650572 2.184326 6.879387 1.097018 5.984079 5.983915 4.363165 5.165812 2.495008 0.000000 2.657306 4.162797 1.016710 10.156626 5.249689 4.067328 6.439248 4.854349 6.240669 2.679277 7.788990 4.586092 7.485794 2.088939 8.829284 3.382816 8.678439 5.414272 5.413350 8.176256 5.528372 7.667806 9.639446 0.000000 4.168504 2.650782 1.016789 10.490733 5.995792 4.563576 6.885419 4.846340 6.316782 3.382323 8.284674 4.080810 7.350074 2.087630 9.106577 2.680022 8.677577 6.323622 6.322764 8.868727 4.775535 7.276208 9.519117 1.759861 0.000000 8.548047 10.387067 10.170498 1.015326 5.240603 6.427031 4.055821 6.231092 4.845058 7.779622 2.666844 7.472185 4.570832 8.855926 2.107263 8.652884 3.375702 5.424319 5.422676 2.475293 7.657818 5.517690 3.691854 10.448176 10.936308 0.000000 9.361611 10.181941 10.498249 1.015338 5.977452 6.867170 4.542646 6.302847 4.832499 8.261598 3.376749 7.332926 4.064567 9.127457 2.106470 8.650576 2.662496 6.321890 6.320155 3.706778 7.265471 4.766834 2.456004 10.929596 11.146613 1.743129 0.000000 0.3373757 0.1714859 0.1137764 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= 187 187 188 188 188 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7260 NPrTT= 36403 LenC2= 6666 LenP2D= 22437. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 192 RedAO= T EigKep= 1.86D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 188 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -636.577285282669 -636.643891583800 -0.066606301131 -636.805922448872 -0.162030865072 -636.809945616418 -0.004023167546 -636.845291362067 -0.035345745649 -636.846114260511 -0.000822898445 -636.846146905639 -0.000032645128 -636.846168660115 -0.000021754475 -636.846169660724 -0.000001000609 -636.846169812743 -0.000000152019 -636.846169826970 -0.000000014227 -636.846169827761 -0.000000000791 -636.846169827817 -0.000000000056 -636.846169827832 -0.000000000015 -636.846169827822 0.000000000009 -636.846169828 15 6.166431470506e+02 -3.544343202585e+03 1.253978350463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378588. IVT= 131500 IEndB= 131500 NGot= 402653184 MDV= 230869029 LenX= 230869029 LenY= 230831724 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.48717996e-01 -4.13125907e-01 -1.82615965e-01 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 35 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003084745 -0.028802447 0.000079500 0.014406500 0.024401746 -0.000175819 0.007759047 -0.001259722 0.005102794 0.007330763 0.002143911 -0.005928505 -0.000946036 -0.006398852 0.000133590 -0.008892950 0.002069547 0.000497085 0.010981644 0.003584389 -0.000981789 -0.008574492 -0.014784543 -0.000044836 0.009669241 -0.013190125 0.000245301 0.001757877 0.021848618 0.000245740 -0.005807482 0.005838544 0.000371189 0.003600327 0.012687480 0.000337135 -0.002927191 0.010297155 -0.000687178 0.010795013 -0.006625029 -0.003468368 -0.017043982 -0.008137860 0.004455611 -0.009971915 -0.009542123 0.000508963 0.001416228 0.003626809 0.000247393 0.000177536 0.000088402 -0.000336962 0.000148956 0.000023964 0.000205431 -0.003710525 -0.007254903 0.000239978 0.000492191 0.002479131 0.000017234 0.000860012 0.004984587 -0.000121540 -0.005819859 0.004256771 0.000278657 -0.001842497 -0.010066633 -0.001496217 0.002341458 0.009533998 -0.001697663 -0.002633538 -0.012058306 0.000814619 -0.006651069 0.010255491 0.001158655 0.028802447 0.007774815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -636.857924770960 -636.858225242204 -0.000300471244 -636.858221279128 0.000003963076 -636.858230440008 -0.000009160880 -636.858231588678 -0.000001148670 -636.858231796975 -0.000000208296 -636.858231802717 -0.000000005742 -636.858231802758 -0.000000000041 -636.858231802817 -0.000000000059 -636.858231802828 -0.000000000012 -636.858231803 10 6.159447446504e+02 -3.521076115670e+03 1.242788073604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378588. IVT= 131500 IEndB= 131500 NGot= 402653184 MDV= 230869029 LenX= 230869029 LenY= 230831724 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.014415 -14.009081 -9.972221 -9.959226 -9.958378 -9.950816 -9.921626 -9.914146 -9.911836 -9.911139 -9.909576 -9.902408 -9.899920 -9.898671 -9.898296 -0.859214 -0.841042 -0.806696 -0.770666 -0.767330 -0.737835 -0.712574 -0.683725 -0.666503 -0.639775 -0.621935 -0.577562 -0.546221 -0.537738 -0.522377 -0.490883 -0.478074 -0.464504 -0.460670 -0.438590 -0.418463 -0.402471 -0.393195 -0.388296 -0.380010 -0.370465 -0.360965 -0.359424 -0.345685 -0.335595 -0.325773 -0.305849 -0.298957 -0.293348 -0.289303 -0.267487 -0.265846 -0.259556 -0.254387 -0.219261 -0.212362 -0.194892 -0.155315 -0.065450 -0.049171 -0.040855 -0.032244 -0.027788 0.015455 0.022353 0.042760 0.044835 0.049160 0.054250 0.055855 0.058651 0.085425 0.090359 0.097392 0.100035 0.105817 0.132286 0.138974 0.140292 0.151665 0.162289 0.166060 0.183299 0.194517 0.195672 0.215335 0.220828 0.226488 0.231346 0.232233 0.253292 0.260704 0.268040 0.275986 0.289352 0.301317 0.305612 0.308125 0.316840 0.331069 0.335562 0.338722 0.341361 0.347224 0.359387 0.371559 0.372620 0.378097 0.384471 0.396384 0.398018 0.403023 0.405020 0.412565 0.414038 0.418466 0.421065 0.431390 0.434679 0.443740 0.451069 0.453852 0.459696 0.461542 0.466697 0.476153 0.495804 0.512809 0.518603 0.526267 0.544275 0.549262 0.560279 0.567170 0.574522 0.579979 0.611948 0.617306 0.639761 0.660006 0.678469 0.701506 0.731076 0.746987 0.761614 0.769084 0.793345 0.836028 0.862007 0.878596 0.895687 0.913636 0.942933 0.966267 0.971557 0.978506 0.990243 1.023518 1.036877 1.041046 1.068257 1.097582 1.104515 1.136514 1.166688 1.179280 1.185515 1.221186 1.254602 1.323812 1.351395 1.415748 1.443914 1.461907 1.483506 7.726184 8.487171 22.264522 22.444999 22.537742 22.569923 22.599894 22.621094 22.652029 22.684135 22.723201 22.738616 22.751023 22.802392 22.836200 31.493473 31.505328 22.046171 22.047101 15.956519 15.955474 15.956660 15.957898 15.952553 15.953639 15.952443 15.955495 15.953124 15.954693 15.952372 15.955212 15.953781 1.742354 1.838667 1.521744 1.235164 0.903945 1.065067 1.362731 1.569887 1.558545 1.757502 1.536434 1.525112 1.399843 1.446637 1.560713 1.304679 1.374669 1.481333 1.219671 1.537271 1.449911 0.892229 1.300869 1.194508 1.343147 1.271695 1.311228 1.000278 1.594821 1.044831 1.440013 1.395283 1.055509 1.426829 0.870408 1.086269 0.790233 0.786793 1.046081 1.141319 1.122724 1.435750 1.526542 1.481114 1.418369 1.565451 1.376975 1.461310 1.682500 0.537613 0.395570 0.216291 0.293042 0.448517 1.251571 0.283681 1.631417 1.133416 1.240654 1.145529 1.135300 1.054580 1.857653 1.115419 1.532413 1.215247 1.340541 1.576692 1.258954 1.335260 0.969405 1.268288 1.660325 1.765335 1.193451 1.439929 1.508602 1.201339 1.578024 1.439115 1.330333 1.567694 1.158606 1.287420 1.395857 1.559287 1.523665 1.483693 1.669550 1.391980 1.723654 1.848647 1.539300 1.873768 2.024320 1.512858 2.152165 2.423142 2.115934 1.341751 1.790649 2.049578 2.273292 1.196728 2.057726 1.649136 2.421395 1.511931 2.248485 1.794870 1.084408 1.436833 2.054949 2.303913 1.847629 1.574339 1.795443 2.279300 1.764747 2.686819 1.601715 2.831661 2.608023 2.371057 3.264090 2.646820 2.120794 2.177868 2.770385 2.388585 2.116025 2.565951 2.635274 2.478751 2.389495 2.582598 2.970583 3.114799 2.957110 2.881315 2.972612 2.902665 2.852447 2.772495 3.005570 2.930905 3.046452 2.596394 2.638697 2.658229 2.887155 2.810240 2.988080 2.901358 2.913733 2.947740 3.249280 3.149470 3.450908 3.092052 3.467237 3.630826 57.403752 57.406854 57.409981 57.402768 57.401507 57.410326 57.404560 57.393209 57.388686 57.390585 57.402236 57.383341 57.381999 80.071073 80.070746 6.159447446504D+02 PT1486.400S 2018-02-24T06:15:33.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br Br N N C C C C C C C C C C C C C H H H H H H H H H H 0.007748 0.014663 -0.679851 -0.650406 -0.724694 0.432211 0.341700 0.248812 0.160988 -0.721151 -0.631021 -0.447305 -0.375700 0.851260 0.446891 -0.517353 -0.433964 0.258545 0.257853 0.246346 0.256839 0.240140 0.227745 0.307458 0.307037 0.287853 0.287355 0.00000 -9.95082 -9.92163 -9.91415 -9.91184 -9.91114 -9.90958 -9.90241 -9.89992 -9.89867 -9.89830 -0.85921 -0.84104 -0.80670 -0.77067 -0.76733 -0.73783 -0.71257 -0.68373 -0.66650 -0.63977 -0.62193 -0.57756 -0.54622 -0.53774 -0.52238 -0.49088 -0.47807 -0.46450 -0.46067 -0.43859 -0.41846 -0.40247 -0.39319 -0.38830 -0.38001 -0.37047 -0.36096 -0.35942 -0.34569 -0.33559 -0.32577 -0.30585 -0.29896 -0.29335 -0.28930 -0.26749 -0.26585 -0.25956 -0.25439 -0.21926 -0.21236 -0.19489 -0.15531 -0.06545 -0.04917 -0.04085 -0.03224 -0.02779 0.01545 0.02235 0.04276 0.04484 0.04916 0.05425 0.05585 0.05865 0.08542 0.09036 0.09739 0.10004 0.10582 0.13229 0.13897 0.14029 0.15167 0.16229 0.16606 0.18330 0.19452 0.19567 0.21533 0.22083 0.22649 0.23135 0.23223 0.25329 0.26070 0.26804 0.27599 0.28935 0.30132 0.30561 0.30813 0.31684 0.33107 0.33556 0.33872 0.34136 0.34722 0.35939 0.37156 0.37262 0.37810 0.38447 0.39638 0.39802 0.40302 0.40502 0.41256 0.41404 0.41847 0.42106 0.43139 0.43468 0.44374 0.45107 0.45385 0.45970 0.46154 0.46670 0.47615 0.49580 0.51281 0.51860 0.52627 0.54427 0.54926 0.56028 0.56717 0.57452 0.57998 0.61195 0.61731 0.63976 0.66001 0.67847 0.70151 0.73108 0.74699 0.76161 0.76908 0.79335 0.83603 0.86201 0.87860 0.89569 0.91364 0.94293 0.96627 0.97156 0.97851 0.99024 1.02352 1.03688 1.04105 1.06826 1.09758 1.10451 1.13651 1.16669 1.17928 1.18551 1.22119 1.25460 1.32381 1.35140 1.41575 1.44391 1.46191 1.48351 7.72618 8.48717 22.26452 22.44500 22.53774 22.56992 22.59989 22.62109 22.65203 22.68413 22.72320 22.73862 22.75102 22.80239 22.83620 31.49347 31.50533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01441 -14.00908 -9.97222 -9.95923 -9.95838 -9.95082 -9.92163 -9.91415 -9.91184 -9.91114 -9.90958 -9.90241 -9.89992 -9.89867 -9.89830 -0.85921 -0.84104 -0.80670 -0.77067 -0.76733 -0.73783 -0.71257 -0.68373 -0.66650 -0.63977 -0.62193 -0.57756 -0.54622 -0.53774 -0.52238 -0.49088 -0.47807 -0.46450 -0.46067 -0.43859 -0.41846 -0.40247 -0.39319 -0.38830 -0.38001 -0.37047 -0.36096 -0.35942 -0.34569 -0.33559 -0.32577 -0.30585 -0.29896 -0.29335 -0.28930 -0.26749 -0.26585 -0.25956 -0.25439 -0.21926 -0.21236 -0.19489 -0.15531 -0.06545 -0.04917 -0.04085 -0.03224 -0.02779 0.01545 0.02235 0.04276 0.04484 0.04916 0.05425 0.05585 0.05865 0.08542 0.09036 0.09739 0.10004 0.10582 0.13229 0.13897 0.14029 0.15167 0.16229 0.16606 0.18330 0.19452 0.19567 0.21533 0.22083 0.22649 0.23135 0.23223 0.25329 0.26070 0.26804 0.27599 0.28935 0.30132 0.30561 0.30813 0.31684 0.33107 0.33556 0.33872 0.34136 0.34722 0.35939 0.37156 0.37262 0.37810 0.38447 0.39638 0.39802 0.40302 0.40502 0.41256 0.41404 0.41847 0.42106 0.43139 0.43468 0.44374 0.45107 0.45385 0.45970 0.46154 0.46670 0.47615 0.49580 0.51281 0.51860 0.52627 0.54427 0.54926 0.56028 0.56717 0.57452 0.57998 0.61195 0.61731 0.63976 0.66001 0.67847 0.70151 0.73108 0.74699 0.76161 0.76908 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3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21352 0.78976 1.33294 0.97253 1.35670 0.51200 0.21823 0.55994 0.02731 0.01198 0.02655 1.21357 0.78661 1.17781 1.12173 1.36053 0.38640 0.33863 0.56396 0.01804 0.01709 0.02507 1.15901 0.83137 0.81138 0.76226 0.94623 0.99924 1.21463 0.18338 0.23278 0.55289 1.15902 0.83142 0.80959 0.75770 0.94821 0.97861 1.22923 0.19664 0.22311 0.57396 1.17421 0.81410 0.72079 0.69669 0.85137 0.91374 0.93614 0.19457 0.15458 0.25323 1.17435 0.81373 0.75216 0.39592 0.90748 0.90790 0.78082 -0.17550 -0.12633 0.18650 1.17438 0.81374 0.75294 0.43056 0.92100 0.89940 0.76356 -0.11612 -0.17235 0.20637 1.17431 0.81375 0.75079 0.44934 0.91012 0.90229 0.80718 -0.04123 -0.24587 0.22812 1.17429 0.81378 0.74761 0.44942 0.89695 0.91647 0.81496 -0.06528 -0.14556 0.22749 1.17440 0.81386 0.72122 0.86184 0.92885 0.73177 0.89347 0.27706 -0.03448 0.30629 1.17426 0.81406 0.73625 0.59009 0.91589 0.91208 0.82503 0.20778 0.20721 0.27274 1.17432 0.81399 0.74778 0.53845 0.89526 0.95201 0.78591 0.13549 0.16734 0.22684 1.17436 0.81404 0.74881 0.54748 0.91616 0.93799 0.76375 0.05449 0.16328 0.24680 1.17435 0.81404 0.76283 0.27517 0.85017 0.91012 0.81981 -0.04412 -0.53867 0.15639 1.17444 0.81410 0.76846 0.30540 0.82816 0.94578 0.77941 -0.07023 -0.27894 0.18441 1.17444 0.81396 0.73162 0.75011 0.85517 0.79787 0.88725 0.20862 -0.03305 0.29842 1.17432 0.81415 0.74303 0.54606 0.92027 0.89697 0.81450 0.17918 0.09106 0.27508 0.50468 0.23502 0.50470 0.23505 0.51563 0.25095 0.51255 0.23061 0.51663 0.24924 0.51521 0.26837 0.48815 0.19121 0.48745 0.19176 0.49594 0.19791 0.49574 0.19834 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br Br N N C C C C C C C C C C C C C H H H H H H H H H H -0.021457 -0.009438 -0.693173 -0.707497 -0.709422 0.382961 0.326516 0.251184 0.169874 -0.674293 -0.655394 -0.437399 -0.367154 0.819913 0.548988 -0.484417 -0.454619 0.260293 0.260249 0.233415 0.256845 0.234127 0.216422 0.320632 0.320785 0.306146 0.305913 0.00000 -1.17962130e+00 -4.01733878e-01 -1.91053914e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9983 -1.0211 -0.0486 3.1678 -81.8688 -111.1148 -125.2021 -1.4981 0.0225 0.0186 24.1931 -5.0529 -19.1402 -1.4981 0.0225 0.0186 -271.5636 12.6109 -0.1147 -91.0440 -19.9772 -1.5863 -57.3775 0.1657 -0.0621 0.0397 -4729.7281 -2191.3003 -158.1417 -120.6121 2.6754 -76.8383 0.2953 0.7762 0.2941 -1335.6862 -1224.2420 -424.7610 0.5834 0.1560 -19.3569 0 -636.8582318 9.181E-9 1.089E-4 17.9870056,-3.7567133,-14.2302923,-1.1138351,0.0167421,0.0138035 C01 [X(C13H10Br2N2)] -1.1796213 -0.4017339 -0.0191054 @ -0.000117940 -0.000016225 0.000019128 -0.000044341 -0.000100023 0.000020314 0.000086197 0.000178022 -0.000262567 -0.000137957 -0.000042472 -0.000142865 0.000015308 -0.000048351 0.000032241 -0.000133834 0.000244318 0.000000177 0.000046981 -0.000074977 -0.000017253 0.000014658 -0.000108981 -0.000012919 -0.000059295 -0.000021906 0.000003800 0.000167424 -0.000359846 0.000006036 0.000045312 0.000072437 0.000018371 -0.000133121 -0.000057261 -0.000023242 0.000115947 0.000047639 0.000007718 -0.000299418 0.000272966 0.000049353 0.000093967 0.000121690 0.000001299 0.000475044 -0.000085390 0.000015562 -0.000073480 -0.000096821 0.000001332 -0.000002851 -0.000004054 -0.000010264 0.000003799 -0.000004192 -0.000008891 -0.000043350 -0.000025887 0.000009946 0.000023580 0.000018057 0.000003212 -0.000015636 0.000022830 -0.000000805 0.000007218 0.000035371 0.000011783 0.000004286 0.000044869 0.000086238 0.000017775 -0.000004505 0.000086821 -0.000015818 -0.000062952 0.000048324 -0.000040456 0.000055643 0.000057151 343.9604999999998 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000256437 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10Br2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.9604999999998 0 1 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25132.inp" -scrdir="/scratch/" chk=000256437-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 000256437 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 79 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000468 0.000119 0.008987 0.002480 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.906032e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.4850530522 192 438 192 58 58 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.9604999999998 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.857676 0.000000 3.159470 3.153985 0.000000 8.464994 9.731065 9.787907 0.000000 3.384261 6.276743 5.110332 5.087056 0.000000 2.919419 4.773376 3.747068 6.091188 1.521483 0.000000 4.859599 6.590672 6.116671 3.720707 1.525855 2.382131 0.000000 4.266685 4.237959 4.260507 5.685866 2.419861 1.431195 2.355261 0.000000 5.245075 5.542852 5.708044 4.238860 2.420113 2.355602 1.428565 1.470743 0.000000 1.974027 4.251022 2.466948 7.477892 2.645215 1.394589 3.759982 2.444667 3.674243 0.000000 6.012315 7.919308 7.505230 2.452826 2.638155 3.760383 1.400209 3.688802 2.466383 5.115842 0.000000 4.802957 2.915182 3.766603 6.832418 3.754177 2.461100 3.742144 1.411036 2.627670 2.828959 5.026850 0.000000 6.650854 6.129933 6.858167 3.742107 3.753860 3.745163 2.454711 2.631921 1.412325 5.012620 2.853893 3.347280 0.000000 2.939310 2.932960 1.384484 8.436393 3.939965 2.479522 4.801828 2.876041 4.325732 1.433475 6.199883 2.501201 5.479562 0.000000 7.283157 8.346246 8.423174 1.397338 3.906052 4.763869 2.440630 4.290494 2.841582 6.157727 1.428866 5.441565 2.469861 7.062452 0.000000 4.253262 1.974236 2.467576 8.086922 4.305470 2.799152 4.723449 2.421937 3.848269 2.421358 6.093104 1.405376 4.727398 1.431105 6.689585 0.000000 7.538196 7.538818 8.123921 2.450812 4.323046 4.739931 2.812068 3.863512 2.437988 6.096806 2.465931 4.734031 1.409124 6.739439 1.428657 6.094322 0.000000 3.320324 6.824090 5.398527 5.393677 1.107666 2.185887 2.200435 3.182676 3.187351 3.011982 3.015133 4.444486 4.450883 4.353427 4.337913 4.873814 4.902777 0.000000 3.319721 6.823558 5.399939 5.394088 1.107630 2.186082 2.200496 3.182878 3.187428 3.012242 3.015031 4.444493 4.450796 4.353958 4.337930 4.873856 4.902666 1.773095 0.000000 6.117867 8.761527 8.018640 2.694263 2.928638 4.307076 2.178050 4.531507 3.464291 5.563515 1.097269 5.919528 3.951156 6.786575 2.192175 6.869063 3.461199 3.054660 3.054454 0.000000 5.896177 2.992910 4.636319 6.906918 4.608884 3.462370 4.288930 2.189372 2.959864 3.922153 5.424543 1.093358 3.202270 3.480039 5.561617 2.169544 4.604357 5.319443 5.319207 6.415205 0.000000 7.199688 5.692100 6.927129 4.618614 4.607887 4.290466 3.456787 2.960342 2.188089 5.402694 3.949900 3.196971 1.096071 5.592527 3.457401 4.596724 2.169858 5.323119 5.322978 5.047145 2.700454 0.000000 8.608834 8.155253 9.030884 2.679023 5.418981 5.774897 3.909036 4.788657 3.432913 7.106962 3.456300 5.483688 2.174417 7.650572 2.184327 6.879387 1.097018 5.984079 5.983916 4.363165 5.165812 2.495008 0.000000 2.657306 4.162797 1.016709 10.156626 5.249689 4.067327 6.439247 4.854349 6.240668 2.679277 7.788990 4.586092 7.485793 2.088939 8.829284 3.382816 8.678439 5.414272 5.413350 8.176257 5.528371 7.667805 9.639446 0.000000 4.168504 2.650782 1.016789 10.490733 5.995792 4.563575 6.885419 4.846340 6.316782 3.382323 8.284674 4.080810 7.350073 2.087630 9.106577 2.680022 8.677577 6.323622 6.322764 8.868728 4.775535 7.276208 9.519117 1.759861 0.000000 8.548048 10.387068 10.170499 1.015326 5.240603 6.427032 4.055822 6.231092 4.845058 7.779623 2.666844 7.472185 4.570832 8.855926 2.107263 8.652884 3.375701 5.424320 5.422677 2.475293 7.657819 5.517691 3.691854 10.448176 10.936308 0.000000 9.361611 10.181942 10.498250 1.015338 5.977452 6.867170 4.542646 6.302848 4.832499 8.261598 3.376749 7.332927 4.064567 9.127457 2.106470 8.650577 2.662496 6.321890 6.320156 3.706778 7.265471 4.766835 2.456005 10.929596 11.146613 1.743128 0.000000 C13H10Br2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.9604999999998 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3373757 0.1714859 0.1137764 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= 7260 NPrTT= 36403 LenC2= 6666 LenP2D= 22437. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 192 RedAO= T EigKep= 1.86D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 188 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -636.607336859462 -636.453963168902 0.153373690559 -636.675360977641 -0.221397808739 -636.588174070819 0.087186906822 -636.836545049903 -0.248370979084 -636.850025598677 -0.013480548774 -636.857167348686 -0.007141750009 -636.858119597459 -0.000952248773 -636.858214210386 -0.000094612928 -636.858228723551 -0.000014513165 -636.858233923099 -0.000005199548 -636.858234243834 -0.000000320735 -636.858234306811 -0.000000062977 -636.858234319727 -0.000000012916 -636.858234320383 -0.000000000657 -636.858234320525 -0.000000000141 -636.858234320514 0.000000000011 -636.858234320518 -0.000000000005 -636.858234321 18 6.159446649926e+02 -3.521075629901e+03 1.242787677536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378900. IVT= 131812 IEndB= 131812 NGot= 402653184 MDV= 230868717 LenX= 230868717 LenY= 230831412 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652718 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255370. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 9.25D-15 1.19D-09 XBig12= 1.04D+03 2.03D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.25D-15 1.19D-09 XBig12= 1.60D+02 3.02D+00. 81 vectors produced by pass 2 Test12= 9.25D-15 1.19D-09 XBig12= 9.40D-01 1.11D-01. 81 vectors produced by pass 3 Test12= 9.25D-15 1.19D-09 XBig12= 1.21D-03 3.42D-03. 73 vectors produced by pass 4 Test12= 9.25D-15 1.19D-09 XBig12= 2.44D-07 4.96D-05. 14 vectors produced by pass 5 Test12= 9.25D-15 1.19D-09 XBig12= 1.20D-11 2.80D-07. 2 vectors produced by pass 6 Test12= 9.25D-15 1.19D-09 XBig12= 3.60D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.052 -5.391 222.297 -0.025 0.009 71.356 645.936 -11.073 445.559 -0.092 0.032 107.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1674.900S 2018-02-24T06:22:41.000+01:00 -14.01442 -14.00907 -9.97223 -9.95923 -9.95839 -9.95081 -9.92163 -9.91415 -9.91185 -9.91114 -9.90957 -9.90241 -9.89993 -9.89867 -9.89829 -0.85922 -0.84104 -0.80670 -0.77067 -0.76734 -0.73784 -0.71258 -0.68373 -0.66651 -0.63978 -0.62194 -0.57757 -0.54623 -0.53774 -0.52238 -0.49089 -0.47808 -0.46450 -0.46068 -0.43859 -0.41847 -0.40248 -0.39320 -0.38830 -0.38001 -0.37047 -0.36097 -0.35943 -0.34569 -0.33559 -0.32578 -0.30586 -0.29896 -0.29335 -0.28931 -0.26749 -0.26586 -0.25956 -0.25439 -0.21926 -0.21237 -0.19490 -0.15532 -0.06545 -0.04918 -0.04086 -0.03225 -0.02779 0.01545 0.02236 0.04276 0.04486 0.04919 0.05425 0.05586 0.05866 0.08542 0.09037 0.09739 0.10004 0.10582 0.13228 0.13897 0.14029 0.15166 0.16229 0.16607 0.18331 0.19452 0.19569 0.21534 0.22083 0.22649 0.23135 0.23224 0.25333 0.26073 0.26806 0.27599 0.28939 0.30136 0.30559 0.30817 0.31684 0.33107 0.33558 0.33874 0.34138 0.34723 0.35938 0.37155 0.37266 0.37811 0.38451 0.39637 0.39802 0.40304 0.40503 0.41257 0.41406 0.41845 0.42107 0.43140 0.43468 0.44375 0.45110 0.45385 0.45972 0.46153 0.46671 0.47616 0.49581 0.51282 0.51861 0.52628 0.54427 0.54929 0.56025 0.56717 0.57452 0.57995 0.61193 0.61730 0.63975 0.66000 0.67845 0.70148 0.73104 0.74699 0.76161 0.76909 0.79333 0.83601 0.86199 0.87860 0.89569 0.91365 0.94294 0.96627 0.97155 0.97851 0.99026 1.02354 1.03690 1.04108 1.06826 1.09759 1.10451 1.13651 1.16669 1.17929 1.18552 1.22125 1.25457 1.32384 1.35142 1.41575 1.44393 1.46189 1.48351 7.72613 8.48711 22.26452 22.44500 22.53774 22.56992 22.59989 22.62109 22.65202 22.68414 22.72320 22.73861 22.75102 22.80239 22.83619 31.49348 31.50532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br Br N N C C C C C C C C C C C C C H H H H H H H H H H -0.021526 -0.009487 -0.693168 -0.707539 -0.709526 0.383116 0.326595 0.250888 0.169878 -0.674278 -0.655452 -0.437324 -0.367068 0.819779 0.549098 -0.484134 -0.454717 0.260291 0.260247 0.233390 0.256849 0.234123 0.216480 0.320644 0.320794 0.306133 0.305914 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br N N C C C C C C C C C C C C C -0.021526 -0.009487 -0.051730 -0.095492 -0.188988 0.383116 0.326595 0.250888 0.169878 -0.674278 -0.422063 -0.180476 -0.132945 0.819779 0.549098 -0.484134 -0.238238 0.00000 1.21385371e+00 2.81895473e-01 -1.95521872e-02 3.42052363e+02 -5.39118297e+00 2.22297394e+02 -2.49268498e-02 8.59953881e-03 7.13559199e+01 -3.4351 -0.0001 0.0003 0.0004 3.0743 3.2744 54.1415 75.6609 84.8900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.1346 75.6597 84.8899 93.6918 126.5540 150.2204 210.4025 216.3602 233.4432 270.6875 273.2133 277.2859 332.0818 348.1213 359.9080 369.2830 384.0835 428.1164 437.8014 438.9080 468.4496 494.9144 537.7971 553.3450 582.3474 598.2544 639.8952 668.6962 728.5788 732.1823 751.9863 762.8375 783.4087 814.5606 853.2403 875.0793 927.5830 935.8837 949.0955 969.8592 1004.6737 1032.8569 1061.5019 1117.0766 1135.2402 1158.1254 1171.6942 1210.3426 1238.2097 1274.0336 1319.9105 1337.1904 1362.4848 1382.5608 1425.9279 1452.0100 1461.7437 1469.3841 1497.8432 1553.1855 1592.5052 1606.0214 1634.2398 1637.9556 1645.0081 2984.7417 3027.8216 3114.9189 3117.8771 3141.9406 3162.6785 3540.9985 3568.6584 3685.0296 3709.3509 6.1688 4.1628 6.6718 9.6611 21.7116 4.8652 3.0482 18.8955 6.7200 3.1466 5.8256 4.3152 4.9266 1.2292 1.0559 3.7472 5.1422 2.5321 1.0568 1.2396 3.7370 4.9704 7.2316 3.1076 3.8999 6.0310 3.7308 7.2503 4.4309 5.7769 4.0795 6.2027 6.4704 1.4947 1.5536 1.5177 2.9750 1.4745 2.0993 2.8864 7.4072 1.5062 1.7572 2.4145 1.1366 1.4234 2.7242 1.5487 1.6677 1.6552 2.1599 5.9479 5.2955 4.5882 1.1591 5.7060 4.9341 4.6413 4.2782 7.1672 6.4980 1.9483 2.4412 1.6897 2.4554 1.0609 1.0991 1.0914 1.0871 1.0968 1.0925 1.0448 1.0448 1.1042 1.1040 0.0107 0.0140 0.0283 0.0500 0.2049 0.0647 0.0795 0.5211 0.2158 0.1358 0.2562 0.1955 0.3201 0.0878 0.0806 0.3011 0.4469 0.2734 0.1193 0.1407 0.4832 0.7173 1.2323 0.5606 0.7792 1.2718 0.9001 1.9101 1.3858 1.8247 1.3592 2.1266 2.3397 0.5843 0.6664 0.6847 1.5082 0.7609 1.1142 1.5997 4.4051 0.9467 1.1666 1.7752 0.8631 1.1249 2.2035 1.3367 1.5064 1.5829 2.2171 6.2662 5.7919 5.1673 1.3886 7.0879 6.2116 5.9042 5.6552 10.1870 9.7094 2.9608 3.8414 2.6710 3.9148 5.5685 5.9367 6.2391 6.2266 6.3794 6.4382 7.7184 7.8394 8.8348 8.9499 2.5524 0.0953 0.7058 0.9111 0.2383 0.0517 4.2262 0.7275 0.4771 19.0525 5.4172 2.0973 4.2216 277.6333 11.0211 0.4244 34.9809 21.4309 32.7554 222.7276 0.8269 1.3230 27.7747 0.2799 6.2177 8.0884 9.1220 31.6253 1.6781 18.2945 10.1381 7.1158 17.6703 49.7476 29.2290 9.2279 4.8259 3.0620 12.1119 25.3472 59.3243 10.1268 59.1985 1.8979 0.0786 4.0172 48.0552 1.8251 17.9998 14.3076 30.1613 86.5376 27.5156 12.3758 5.2439 9.8554 216.6742 135.9567 70.7176 51.1292 24.0969 78.3923 185.0692 1.9830 419.8944 10.9319 5.6821 18.3127 27.7499 25.1545 2.8703 122.6422 113.4471 47.9139 20.0323 35 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.35 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 -0.11 0.00 0.00 -0.23 0.00 0.00 -0.21 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 -0.19 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 -0.09 0.00 0.00 -0.02 -0.02 0.01 -0.15 0.02 -0.01 -0.15 0.00 0.00 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0.00 0.00 0.29 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 -0.17 0.09 0.10 -0.20 -0.09 -0.10 -0.20 0.00 0.00 -0.13 0.00 0.00 0.36 0.00 0.00 -0.19 0.00 0.00 -0.21 0.00 0.00 -0.27 0.00 0.00 -0.18 0.00 0.00 0.34 0.00 0.00 0.32 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 0.24 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.09 -0.09 0.28 -0.40 0.09 -0.28 -0.40 0.00 0.00 0.31 0.00 0.00 0.23 0.00 0.00 -0.12 0.00 0.00 -0.26 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.03 0.00 0.00 -0.26 -0.09 0.28 0.00 -0.20 -0.22 0.00 0.05 0.08 0.00 0.23 0.07 0.00 0.16 -0.09 0.00 0.08 -0.01 0.00 0.14 -0.13 0.00 0.05 -0.06 0.00 0.11 -0.12 0.00 0.07 0.07 0.00 0.15 -0.08 0.00 -0.03 -0.02 0.00 0.22 -0.07 0.00 0.03 0.03 0.00 0.23 -0.02 0.00 -0.06 -0.03 0.00 0.24 -0.03 0.00 0.19 -0.10 0.00 0.19 -0.10 0.00 0.08 -0.05 0.00 -0.04 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