Gaussian 09 GINC-KIMIK2067 CBGUSER 000286111 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 563.4989000000002 0 1 AuxInfo=1/0/N:10,11,12,13,7,8,9,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3/rA:17BrBrBrBrBrBrCCCCCC3C3HHHH/rB:;;;;;s1;s2;s3s4s7s8;s7;s8s10;s5s7;s6s8s12;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22056.inp" -scrdir="/scratch/" chk=000286111.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 000286111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 79 79 79 79 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 12 7 8 9 9 12 13 9 10 12 9 11 13 11 14 15 16 17 13 1.9232 1.9232 1.9362 1.9413 1.854 1.854 1.5776 1.5568 1.5366 1.5776 1.5568 1.5366 1.5528 1.1051 1.1037 1.1037 1.1051 1.3523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 9 9 10 2 2 2 9 9 11 3 3 3 4 4 7 7 7 7 11 11 14 8 8 8 10 10 16 5 5 7 6 6 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 9 10 12 10 12 12 9 11 13 11 13 13 4 7 8 7 8 8 11 14 15 14 15 15 10 16 17 16 17 17 7 13 13 8 12 12 116.4701 114.4212 116.727 101.7851 99.2756 106.04 116.4701 114.4213 116.727 101.7851 99.2756 106.04 107.965 114.7492 114.7492 113.3695 113.3695 92.203 103.3824 111.8353 111.1938 111.897 112.4777 106.1985 103.3824 111.1938 111.8354 112.4777 111.897 106.1984 123.2199 129.3219 107.4435 123.2199 129.322 107.4435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 10 10 10 12 12 12 1 1 1 9 9 9 12 12 12 1 1 9 9 10 10 2 2 2 11 11 11 13 13 13 2 2 2 9 9 9 13 13 13 2 2 9 9 11 11 7 7 7 14 14 14 15 15 15 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 3 4 8 3 4 8 3 4 8 11 14 15 11 14 15 11 14 15 5 13 5 13 5 13 3 4 7 3 4 7 3 4 7 10 16 17 10 16 17 10 16 17 6 12 6 12 6 12 8 16 17 8 16 17 8 16 17 6 8 6 8 -62.6198 62.0733 178.756 62.5284 -172.7785 -56.0958 171.1957 -64.1112 52.5714 162.7659 42.2151 -76.3198 36.2671 -84.2838 157.1813 -67.107 172.3422 53.8073 20.0183 -161.2595 146.0263 -35.2514 -108.768 69.9543 62.6198 -62.0733 -178.7559 -62.5284 172.7785 56.0959 -171.1957 64.1112 -52.5714 -162.7659 76.3198 -42.215 -36.2671 -157.1814 84.2838 67.1069 -53.8073 -172.3421 -20.0184 161.2594 -146.0264 35.2514 108.768 -69.9542 0.0 120.04 -120.509 120.5089 -119.451 -0.0001 -120.04 0.0 119.451 0.0 178.6182 -178.6182 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 3240 NPrTT= 14391 LenC2= 3239 LenP2D= 11682. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 1.28D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00403 0.01050 0.01415 0.01722 0.02408 0.03585 0.03587 0.04786 0.04885 0.05249 0.05699 0.05946 0.06683 0.06707 0.07377 0.07824 0.07913 0.08071 0.09052 0.10033 0.10404 0.11617 0.12328 0.13527 0.15313 0.16857 0.17163 0.17913 0.19192 0.20693 0.20732 0.22400 0.22859 0.24660 0.24832 0.25324 0.26531 0.27270 0.27587 0.29010 0.33084 0.33120 0.33251 0.33280 0.49012 RFO step: Lambda=-9.94740772D-07. 1 2 0.00067579 0.00000030 0.00000208 0.00000206 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.74040 3.74040 3.79747 3.78221 3.60832 3.60832 2.98769 2.97334 2.91271 2.98769 2.97334 2.91271 2.97416 2.08026 2.08085 2.08085 2.08026 2.58084 2.03533 1.98590 2.03833 1.77854 1.73676 1.85416 2.03533 1.98590 2.03833 1.77854 1.73676 1.85416 1.87696 1.98678 1.98678 1.99797 1.99797 1.61200 1.79760 1.92225 1.91651 1.94492 1.97631 1.90397 1.79760 1.91651 1.92225 1.97631 1.94492 1.90397 2.17463 2.23035 1.87241 2.17463 2.23035 1.87241 -1.11058 1.05839 3.12342 1.06263 -3.05159 -0.98656 2.96446 -1.14976 0.91527 2.84032 0.76419 -1.33288 0.63444 -1.44169 2.74443 -1.17587 3.03119 0.93411 0.43088 -2.81850 2.63699 -0.61239 -1.80554 1.22826 1.11058 -1.05839 -3.12342 -1.06263 3.05159 0.98656 -2.96446 1.14976 -0.91527 -2.84032 1.33288 -0.76419 -0.63444 -2.74443 1.44169 1.17587 -0.93411 -3.03119 -0.43089 2.81850 -2.63699 0.61239 1.80554 -1.22826 0.00000 2.06866 -2.06028 2.06028 -2.15425 0.00000 -2.06865 0.00000 2.15425 0.00000 3.02929 -3.02929 0.00000 -0.00006 -0.00006 0.00011 -0.00007 -0.00015 -0.00015 -0.00012 0.00003 0.00022 -0.00012 0.00003 0.00022 -0.00003 0.00003 0.00000 0.00000 0.00003 0.00008 0.00004 -0.00005 0.00003 -0.00007 -0.00002 0.00006 0.00004 -0.00005 0.00003 -0.00007 -0.00002 0.00006 0.00016 -0.00011 -0.00011 -0.00004 -0.00004 0.00011 0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00008 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 -0.00003 0.00007 0.00007 -0.00012 -0.00002 -0.00002 -0.00008 0.00002 0.00002 -0.00006 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00004 -0.00003 -0.00003 0.00003 -0.00007 -0.00007 0.00012 0.00002 0.00002 0.00008 -0.00002 -0.00002 0.00006 0.00003 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00005 0.00000 -0.00002 0.00000 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00012 -0.00012 -0.00053 0.00047 0.00004 0.00004 0.00037 -0.00030 0.00037 0.00037 -0.00030 0.00037 -0.00022 0.00008 0.00007 0.00007 0.00008 -0.00010 -0.00008 0.00005 0.00015 -0.00027 0.00013 -0.00003 -0.00008 0.00005 0.00015 -0.00027 0.00013 -0.00003 0.00042 -0.00008 -0.00008 -0.00015 -0.00015 -0.00007 0.00013 0.00016 0.00014 0.00011 0.00008 -0.00057 0.00013 0.00014 0.00016 0.00008 0.00011 -0.00057 -0.00009 0.00007 0.00005 -0.00009 0.00007 0.00005 -0.00015 0.00024 0.00000 -0.00033 0.00006 -0.00018 -0.00039 0.00000 -0.00024 -0.00012 -0.00040 0.00011 0.00014 -0.00014 0.00037 0.00010 -0.00018 0.00033 -0.00049 0.00001 -0.00041 0.00009 -0.00065 -0.00015 0.00015 -0.00024 0.00000 0.00033 -0.00006 0.00018 0.00039 0.00000 0.00024 0.00012 -0.00011 0.00040 -0.00014 -0.00037 0.00014 -0.00010 -0.00033 0.00018 0.00049 -0.00001 0.00041 -0.00009 0.00065 0.00015 0.00000 0.00029 -0.00032 0.00032 0.00061 0.00000 -0.00029 0.00000 -0.00061 0.00000 0.00051 -0.00051 0.00000 -0.00026 -0.00026 0.00129 -0.00101 -0.00078 -0.00078 -0.00072 0.00042 0.00038 -0.00072 0.00042 0.00038 -0.00006 0.00001 -0.00007 -0.00007 0.00001 0.00030 0.00000 -0.00059 0.00055 -0.00009 -0.00021 0.00036 0.00000 -0.00059 0.00055 -0.00009 -0.00022 0.00036 0.00080 -0.00063 -0.00063 -0.00007 -0.00007 0.00044 -0.00004 0.00039 0.00007 -0.00011 -0.00033 0.00005 -0.00004 0.00007 0.00039 -0.00033 -0.00011 0.00005 0.00038 -0.00024 -0.00012 0.00038 -0.00024 -0.00012 0.00017 0.00069 0.00083 -0.00065 -0.00014 0.00000 -0.00036 0.00016 0.00030 -0.00059 -0.00062 -0.00097 -0.00018 -0.00020 -0.00055 -0.00002 -0.00004 -0.00039 -0.00023 -0.00013 -0.00008 0.00003 -0.00016 -0.00006 -0.00017 -0.00069 -0.00083 0.00065 0.00013 0.00000 0.00036 -0.00016 -0.00030 0.00059 0.00097 0.00062 0.00018 0.00055 0.00020 0.00002 0.00039 0.00004 0.00023 0.00013 0.00008 -0.00003 0.00016 0.00006 0.00000 -0.00010 -0.00038 0.00038 0.00027 0.00000 0.00010 0.00000 -0.00027 0.00000 0.00016 -0.00016 0.00000 -0.00037 -0.00037 0.00076 -0.00054 -0.00075 -0.00075 -0.00035 0.00012 0.00075 -0.00035 0.00012 0.00075 -0.00028 0.00008 0.00000 0.00000 0.00008 0.00020 -0.00008 -0.00054 0.00070 -0.00036 -0.00009 0.00033 -0.00008 -0.00054 0.00070 -0.00036 -0.00009 0.00033 0.00123 -0.00071 -0.00071 -0.00022 -0.00022 0.00037 0.00008 0.00055 0.00022 0.00000 -0.00025 -0.00052 0.00008 0.00022 0.00055 -0.00025 0.00000 -0.00052 0.00029 -0.00016 -0.00007 0.00029 -0.00016 -0.00007 0.00002 0.00093 0.00083 -0.00098 -0.00007 -0.00018 -0.00075 0.00016 0.00005 -0.00071 -0.00102 -0.00086 -0.00004 -0.00035 -0.00018 0.00008 -0.00023 -0.00006 -0.00073 -0.00012 -0.00049 0.00012 -0.00082 -0.00021 -0.00002 -0.00093 -0.00083 0.00098 0.00007 0.00018 0.00075 -0.00016 -0.00005 0.00071 0.00086 0.00102 0.00004 0.00018 0.00035 -0.00008 0.00006 0.00023 0.00072 0.00012 0.00049 -0.00012 0.00082 0.00021 0.00000 0.00018 -0.00070 0.00070 0.00088 0.00000 -0.00019 0.00000 -0.00088 0.00000 0.00067 -0.00067 0.00000 3.74003 3.74003 3.79823 3.78167 3.60757 3.60757 2.98734 2.97346 2.91345 2.98734 2.97346 2.91345 2.97388 2.08034 2.08085 2.08085 2.08034 2.58104 2.03525 1.98536 2.03903 1.77818 1.73668 1.85450 2.03525 1.98536 2.03903 1.77818 1.73668 1.85450 1.87819 1.98607 1.98607 1.99775 1.99775 1.61237 1.79769 1.92280 1.91673 1.94492 1.97605 1.90345 1.79769 1.91673 1.92280 1.97605 1.94492 1.90345 2.17493 2.23019 1.87235 2.17493 2.23019 1.87235 -1.11056 1.05932 3.12424 1.06164 -3.05166 -0.98674 2.96371 -1.14959 0.91533 2.83961 0.76317 -1.33374 0.63440 -1.44204 2.74424 -1.17579 3.03096 0.93405 0.43016 -2.81862 2.63651 -0.61227 -1.80636 1.22805 1.11055 -1.05932 -3.12424 -1.06164 3.05166 0.98674 -2.96371 1.14959 -0.91533 -2.83961 1.33374 -0.76317 -0.63440 -2.74424 1.44204 1.17579 -0.93405 -3.03096 -0.43016 2.81862 -2.63651 0.61227 1.80635 -1.22805 0.00000 2.06884 -2.06098 2.06098 -2.15337 0.00000 -2.06884 0.00000 2.15337 0.00000 3.02996 -3.02996 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000060 0.003164 0.000676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.313456e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 12 7 8 9 9 12 13 9 10 12 9 11 13 11 14 15 16 17 13 1.9793 1.9793 2.0095 2.0015 1.9094 1.9094 1.581 1.5734 1.5413 1.581 1.5734 1.5413 1.5739 1.1008 1.1011 1.1011 1.1008 1.3657 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 1 1 1 9 9 10 2 2 2 9 9 11 3 3 3 4 4 7 7 7 7 11 11 14 8 8 8 10 10 16 5 5 7 6 6 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 9 10 12 10 12 12 9 11 13 11 13 13 4 7 8 7 8 8 11 14 15 14 15 15 10 16 17 16 17 17 7 13 13 8 12 12 116.616 113.7838 116.7875 101.9031 99.5093 106.2358 116.616 113.7837 116.7875 101.9031 99.5093 106.2358 107.542 113.8343 113.8343 114.4752 114.4752 92.3605 102.995 110.1368 109.8081 111.4355 113.2341 109.0897 102.995 109.8081 110.1367 113.2341 111.4355 109.0896 124.5972 127.7899 107.2814 124.5972 127.7899 107.2814 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 1 1 10 10 10 12 12 12 1 1 1 9 9 9 12 12 12 1 1 9 9 10 10 2 2 2 11 11 11 13 13 13 2 2 2 9 9 9 13 13 13 2 2 9 9 11 11 7 7 7 14 14 14 15 15 15 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 3 4 8 3 4 8 3 4 8 11 14 15 11 14 15 11 14 15 5 13 5 13 5 13 3 4 7 3 4 7 3 4 7 10 16 17 10 16 17 10 16 17 6 12 6 12 6 12 8 16 17 8 16 17 8 16 17 6 8 6 -63.6315 60.6412 178.9586 60.884 -174.8432 -56.5259 169.8511 -65.8762 52.4412 162.7384 43.785 -76.3684 36.3509 -82.6025 157.2441 -67.3724 173.6742 53.5208 24.6879 -161.4882 151.0885 -35.0875 -103.4497 70.3743 63.6314 -60.6413 -178.9586 -60.8841 174.8432 56.5259 -169.8512 65.8761 -52.4412 -162.7383 76.3684 -43.7849 -36.3508 -157.2441 82.6026 67.3725 -53.5208 -173.6741 -24.6879 161.4883 -151.0886 35.0876 103.4496 -70.3743 0.0 118.5252 -118.0453 118.0454 -123.4294 0.0 -118.5252 0.0 123.4295 0.0001 173.5657 -173.5657 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563.4989000000002 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0.48099 0.50060 0.12544 0.02347 0.02529 0.00768 1.21407 0.81188 1.12088 1.20267 1.34436 0.28147 0.34809 0.49350 0.01443 0.00963 0.02081 1.21407 0.81188 1.12078 1.20278 1.34436 0.28140 0.34817 0.49349 0.01443 0.00963 0.02081 1.17454 0.81376 0.71361 0.75518 0.85056 0.77709 0.88470 0.10184 0.08287 0.11540 1.17454 0.81376 0.71361 0.75518 0.85057 0.77709 0.88470 0.10185 0.08286 0.11540 1.17481 0.81361 0.71924 0.86982 0.77748 0.87121 0.78008 0.20337 0.18808 0.18822 1.17430 0.81413 0.72456 0.62339 0.95319 0.86212 0.84026 0.25372 0.07459 0.07665 1.17430 0.81413 0.72456 0.62339 0.95318 0.86213 0.84025 0.25371 0.07460 0.07664 1.17443 0.81391 0.73330 0.65205 0.81952 0.88949 0.85259 -0.03421 -0.08269 0.24891 1.17443 0.81391 0.73330 0.65205 0.81950 0.88950 0.85259 -0.03424 -0.08265 0.24890 0.50885 0.19743 0.51174 0.22595 0.51173 0.22595 0.50885 0.19742 0.5430 0.0000 2.6594 2.7143 -129.5543 -130.9781 -126.7510 0.0003 -2.6273 -0.0005 -0.4598 -1.8836 2.3435 0.0003 -2.6273 -0.0005 4.4997 0.0026 90.5903 8.2961 -0.0016 31.0086 -1.3328 -0.0009 24.2480 0.0011 -2326.4656 -2382.1626 -931.2208 0.0019 -39.2261 0.0066 -0.0267 -9.5961 -0.0337 -776.3420 -580.9447 -588.2028 -0.0103 -7.7501 0.0006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563.4989000000002 AuxInfo=1/0/N:10,11,12,13,7,8,9,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3/rA:17BrBrBrBrBrBrCCCCCC3C3HHHH/rB:;;;;;s1;s2;s3s4s7s8;s7;s8s10;s5s7;s6s8s12;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.011191 0.000000 3.791840 3.791837 0.000000 3.762838 3.762840 3.235520 0.000000 3.594318 5.932573 6.006700 4.591240 0.000000 5.932572 3.594319 6.006700 4.591241 3.705803 0.000000 1.979335 4.199064 3.017540 3.021162 3.060046 4.221205 0.000000 4.199064 1.979335 3.017539 3.021162 4.221205 3.060046 2.281474 0.000000 3.036665 3.036666 2.009537 2.001461 4.186389 4.186389 1.581015 1.581015 0.000000 2.984186 4.285569 3.221861 4.330568 3.905650 4.592004 1.573423 2.463000 2.449783 0.000000 4.285570 2.984184 3.221860 4.330568 4.592004 3.905649 2.463000 1.573422 2.449783 1.573856 0.000000 3.007224 4.153673 4.266280 3.235285 1.909439 2.950770 1.541338 2.343411 2.383382 2.491485 2.890837 0.000000 4.153673 3.007225 4.266280 3.235285 2.950770 1.909439 2.343411 1.541338 2.383383 2.890838 2.491484 1.365719 0.000000 3.035104 4.848629 2.920858 4.763200 4.806428 5.649410 2.209083 3.210363 2.870760 1.100825 2.226020 3.461052 3.902203 0.000000 3.317129 5.068180 4.312300 5.147460 3.595059 4.687893 2.205083 3.230353 3.404028 1.101138 2.248744 2.663241 3.229365 1.793652 0.000000 5.068181 3.317128 4.312300 5.147460 4.687894 3.595058 3.230354 2.205082 3.404028 2.248744 1.101138 3.229365 2.663241 3.004476 2.442630 0.000000 4.848631 3.035099 2.920857 4.763199 5.649410 4.806425 3.210363 2.209081 2.870760 2.226021 1.100825 3.902202 3.461051 2.378458 3.004477 1.793652 0.000000 0.1991021 0.1964053 0.1233658 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= 144 144 144 144 144 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3240 NPrTT= 14391 LenC2= 3237 LenP2D= 11640. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 1.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 144 144 144 144 144 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -348.820013054338 -348.835789888152 -0.015776833814 -348.937018100640 -0.101228212489 -348.953812437387 -0.016794336746 -348.968216107125 -0.014403669738 -348.968501874148 -0.000285767023 -348.968571019376 -0.000069145228 -348.968572281566 -0.000001262190 -348.968572412690 -0.000000131124 -348.968572434099 -0.000000021410 -348.968572435330 -0.000000001230 -348.968572435354 -0.000000000025 -348.968572435365 -0.000000000011 -348.968572435 13 2.946646501825e+02 -2.087321123661e+03 7.897331784398e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108780. IVT= 82520 IEndB= 82520 NGot= 402653184 MDV= 348068645 LenX= 348068645 LenY= 348047468 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.13627326e-01 -1.76069602e-05 1.04628549e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 35 35 6 6 6 6 6 6 6 1 1 1 1 -0.005665202 0.018350168 -0.003858023 -0.005661504 -0.018351443 -0.003859291 -0.022495611 -0.000002776 0.006983988 0.002673793 0.000001192 -0.024217875 0.020146991 0.012142179 -0.002398692 0.020149706 -0.012137641 -0.002399690 0.001182633 -0.011153257 0.003308716 0.001179991 0.011153361 0.003309767 0.013992324 0.000001580 0.009336228 -0.002288824 0.008388788 0.013118863 -0.002286361 -0.008390322 0.013118553 -0.011860828 0.000689174 0.001268502 -0.011860587 -0.000691967 0.001268494 -0.000097837 -0.001389323 -0.004255401 0.001494956 0.000352948 -0.003234236 0.001494668 -0.000352196 -0.003234493 -0.000098308 0.001389535 -0.004255412 0.024217875 0.009327617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -348.977676535050 -348.977769202538 -0.000092667489 -348.977752390850 0.000016811689 -348.977774968533 -0.000022577683 -348.977775213631 -0.000000245098 -348.977775276117 -0.000000062486 -348.977775278909 -0.000000002792 -348.977775279371 -0.000000000461 -348.977775279391 -0.000000000020 -348.977775279384 0.000000000008 -348.977775279 10 2.941884556114e+02 -2.067026795920e+03 7.798748482804e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108780. IVT= 82520 IEndB= 82520 NGot= 402653184 MDV= 348068645 LenX= 348068645 LenY= 348047468 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= 10440 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 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 -10.049915 -10.023589 -10.023577 -9.998991 -9.998520 -9.944962 -9.944904 -0.896846 -0.807919 -0.796162 -0.774152 -0.770092 -0.753197 -0.748438 -0.709387 -0.668993 -0.647730 -0.570076 -0.530504 -0.496309 -0.478027 -0.471647 -0.446935 -0.410599 -0.405441 -0.387287 -0.375525 -0.366241 -0.365452 -0.355262 -0.335534 -0.331740 -0.295840 -0.289817 -0.282510 -0.280896 -0.275864 -0.270229 -0.265901 -0.265341 -0.258334 -0.255791 -0.254296 -0.232467 -0.119622 -0.085525 -0.080679 -0.070762 -0.050703 -0.049957 -0.047755 0.012231 0.015173 0.019753 0.030278 0.038597 0.041634 0.044020 0.045144 0.054370 0.066221 0.068311 0.068927 0.072119 0.074383 0.077319 0.079670 0.087546 0.094287 0.094901 0.104126 0.125634 0.129766 0.140695 0.144859 0.158758 0.168661 0.170581 0.218096 0.233720 0.265976 0.266855 0.287506 0.311002 0.316689 0.333566 0.341791 0.347715 0.356203 0.363669 0.365779 0.369554 0.376045 0.383246 0.393376 0.394679 0.397237 0.419320 0.424124 0.431276 0.432521 0.434303 0.445086 0.453439 0.466766 0.469353 0.473605 0.473742 0.479220 0.494726 0.501505 0.507689 0.520834 0.560632 0.564883 0.575485 0.621703 0.718674 0.733224 0.874407 0.926550 0.963619 0.987571 1.000128 1.024773 1.057388 1.098228 1.106573 1.157739 1.210008 1.386423 6.465609 7.038281 7.266523 8.520046 8.620297 9.051424 22.330054 22.479200 22.553843 22.564322 22.571826 22.633963 22.689487 15.961501 15.959198 15.960487 15.955649 15.956786 15.957864 15.956034 1.203735 0.816862 0.768709 0.731188 0.645857 0.622280 0.602047 1.269826 1.294585 1.365380 1.405133 1.301018 1.219350 0.970492 1.011171 0.945477 1.098541 1.083607 1.092670 1.089740 1.025506 1.127559 1.131055 1.117014 0.919418 0.737136 0.738997 0.774117 0.774053 0.748042 0.733315 0.858526 0.776605 0.758145 0.776273 0.775790 1.077491 1.319040 1.456393 1.491650 1.457864 1.473811 1.522767 1.494981 0.332523 0.348200 0.316888 0.416037 0.304350 0.410277 0.360045 0.355848 0.867574 0.376193 0.259025 1.268032 0.395503 0.411071 0.471364 0.619015 0.336788 0.410330 0.233330 1.344536 0.286972 1.154910 0.994885 1.148863 1.552967 1.423227 1.154734 1.525961 1.169325 1.207133 1.578653 1.143878 1.525224 1.541583 1.410210 1.381705 1.513388 1.584572 1.178491 1.724446 1.524388 1.396680 1.691629 1.455012 2.001698 1.882350 1.555493 1.986666 1.108995 1.227217 1.132248 1.613445 1.157298 1.264325 1.184707 1.082532 1.938501 1.312440 1.275518 1.439895 1.113176 1.529754 1.322661 2.470385 1.704153 1.659964 1.646861 2.347834 2.623190 2.630373 2.616562 3.076433 3.108213 2.805754 3.117884 2.702608 2.766533 3.272296 2.804390 2.915767 3.105364 3.283166 3.313049 3.605050 3.687547 3.764906 57.384721 57.397918 57.400222 57.405578 57.370943 57.364898 57.369884 2.941884556114D+02 PT691.800S 2018-03-28T03:37:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Br Br Br Br C C C C C C C H H H H 0.135519 0.135519 0.185775 0.208177 0.138208 0.138208 -0.269565 -0.269566 -0.585933 -0.396899 -0.396899 -0.067305 -0.067305 0.293721 0.262312 0.262311 0.293721 0.00000 -9.94496 -9.94490 -0.89685 -0.80792 -0.79616 -0.77415 -0.77009 -0.75320 -0.74844 -0.70939 -0.66899 -0.64773 -0.57008 -0.53050 -0.49631 -0.47803 -0.47165 -0.44693 -0.41060 -0.40544 -0.38729 -0.37553 -0.36624 -0.36545 -0.35526 -0.33553 -0.33174 -0.29584 -0.28982 -0.28251 -0.28090 -0.27586 -0.27023 -0.26590 -0.26534 -0.25833 -0.25579 -0.25430 -0.23247 -0.11962 -0.08553 -0.08068 -0.07076 -0.05070 -0.04996 -0.04776 0.01223 0.01517 0.01975 0.03028 0.03860 0.04163 0.04402 0.04514 0.05437 0.06622 0.06831 0.06893 0.07212 0.07438 0.07732 0.07967 0.08755 0.09429 0.09490 0.10413 0.12563 0.12977 0.14070 0.14486 0.15876 0.16866 0.17058 0.21810 0.23372 0.26598 0.26685 0.28751 0.31100 0.31669 0.33357 0.34179 0.34771 0.35620 0.36367 0.36578 0.36955 0.37605 0.38325 0.39338 0.39468 0.39724 0.41932 0.42412 0.43128 0.43252 0.43430 0.44509 0.45344 0.46677 0.46935 0.47360 0.47374 0.47922 0.49473 0.50150 0.50769 0.52083 0.56063 0.56488 0.57548 0.62170 0.71867 0.73322 0.87441 0.92655 0.96362 0.98757 1.00013 1.02477 1.05739 1.09823 1.10657 1.15774 1.21001 1.38642 6.46561 7.03828 7.26652 8.52005 8.62030 9.05142 22.33005 22.47920 22.55384 22.56432 22.57183 22.63396 22.68949 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 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 -10.04991 -10.02359 -10.02358 -9.99899 -9.99852 -9.94496 -9.94490 -0.89685 -0.80792 -0.79616 -0.77415 -0.77009 -0.75320 -0.74844 -0.70939 -0.66899 -0.64773 -0.57008 -0.53050 -0.49631 -0.47803 -0.47165 -0.44693 -0.41060 -0.40544 -0.38729 -0.37553 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0.08856 -0.22386 -0.06450 -0.40316 -0.07839 0.06412 -0.11242 -0.12224 0.06094 -0.09986 0.00947 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21585 0.78398 1.34458 0.94634 1.35331 0.48817 0.18670 0.49907 0.02335 0.01102 0.02812 1.21585 0.78398 1.34463 0.94631 1.35330 0.48820 0.18667 0.49906 0.02336 0.01102 0.02812 1.21785 0.76548 0.90899 1.37482 1.35330 0.16423 0.51427 0.49253 0.00861 0.02205 0.02553 1.21814 0.76740 1.37735 1.38039 0.87484 0.49863 0.51281 0.13683 0.02254 0.02413 0.00673 1.21608 0.80366 1.08777 1.21129 1.35364 0.27517 0.36812 0.51193 0.01356 0.00931 0.02064 1.21608 0.80366 1.08767 1.21140 1.35364 0.27509 0.36820 0.51193 0.01356 0.00931 0.02064 1.17461 0.81376 0.71615 0.77000 0.84116 0.76033 0.87806 0.08697 0.11415 0.10247 1.17461 0.81376 0.71615 0.77000 0.84116 0.76032 0.87806 0.08697 0.11415 0.10248 1.17493 0.81360 0.72438 0.88134 0.75157 0.86274 0.75581 0.21541 0.15334 0.19038 1.17434 0.81413 0.72625 0.63336 0.95749 0.85540 0.82992 0.25831 0.07713 0.07589 1.17434 0.81413 0.72625 0.63336 0.95749 0.85541 0.82991 0.25830 0.07714 0.07588 1.17451 0.81392 0.73551 0.66598 0.80352 0.87614 0.84241 -0.03120 -0.07481 0.24821 1.17451 0.81392 0.73551 0.66598 0.80351 0.87616 0.84241 -0.03121 -0.07479 0.24821 0.50968 0.19401 0.51213 0.22297 0.51213 0.22297 0.50968 0.19401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Br Br Br Br C C C C C C C H H H H 0.119515 0.119515 0.152333 0.180204 0.128829 0.128829 -0.257671 -0.257671 -0.523518 -0.402198 -0.402198 -0.054200 -0.054200 0.296310 0.264905 0.264905 0.296310 0.00000 2.57907119e-01 -1.46381926e-05 1.11056953e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6555 0.0000 2.8228 2.8979 -129.7654 -131.7647 -127.0497 0.0003 -2.3337 -0.0005 -0.2388 -2.2381 2.4769 0.0003 -2.3337 -0.0005 10.1584 0.0027 83.3579 8.2907 -0.0011 31.3922 -2.0150 -0.0007 23.7871 0.0012 -2456.4120 -2450.7770 -949.7546 -0.0010 -60.5636 0.0032 -0.0279 -25.1664 -0.0362 -809.5647 -611.3105 -605.7939 -0.0121 -10.4775 -0.0005 0 -348.9777753 3.241E-9 1.036E-4 -0.1775666,-1.6639484,1.8415149,0.0002293,-1.7350732,-0.0003449 C01 [X(C7H4Br6)] 0.2579071 -0.0000146 1.1105695 @ -0.000042985 -0.000061248 0.000063114 -0.000043105 0.000061237 0.000063178 -0.000069571 0.000000033 0.000193748 0.000077420 -0.000000013 0.000078514 -0.000096972 -0.000119104 0.000000298 -0.000097054 0.000118955 0.000000350 -0.000159449 0.000093570 -0.000123658 -0.000159478 -0.000093599 -0.000123595 0.000209858 0.000000026 -0.000092903 -0.000080643 -0.000047717 -0.000095411 -0.000080665 0.000047738 -0.000095398 0.000304526 0.000136658 -0.000037496 0.000304502 -0.000136633 -0.000037518 -0.000006352 0.000014442 0.000069357 -0.000026799 -0.000000764 0.000034003 -0.000026841 0.000000784 0.000034030 -0.000006391 -0.000014365 0.000069388 563.4989000000002 AuxInfo=1/0/N:10,11,12,13,7,8,9,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3/rA:17BrBrBrBrBrBrCCCCCC3C3HHHH/rB:;;;;;s1;s2;s3s4s7s8;s7;s8s10;s5s7;s6s8s12;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000286111 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H4Br6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 563.4989000000002 0 1 AuxInfo=1/0/N:10,11,12,13,7,8,9,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3/rA:17BrBrBrBrBrBrCCCCCC3C3HHHH/rB:;;;;;s1;s2;s3s4s7s8;s7;s8s10;s5s7;s6s8s12;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22430.inp" -scrdir="/scratch/" chk=000286111-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 000286111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 79 79 79 79 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 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 (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| 0.000298 0.000097 0.003789 0.001171 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.293538e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.9857364967 144 298 144 44 44 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563.4989000000002 AuxInfo=1/0/N:10,11,12,13,7,8,9,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3/rA:17BrBrBrBrBrBrCCCCCC3C3HHHH/rB:;;;;;s1;s2;s3s4s7s8;s7;s8s10;s5s7;s6s8s12;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.011191 0.000000 3.791840 3.791837 0.000000 3.762838 3.762839 3.235520 0.000000 3.594317 5.932572 6.006700 4.591240 0.000000 5.932571 3.594319 6.006699 4.591241 3.705802 0.000000 1.979334 4.199065 3.017539 3.021162 3.060046 4.221205 0.000000 4.199064 1.979335 3.017539 3.021162 4.221205 3.060046 2.281474 0.000000 3.036665 3.036666 2.009537 2.001461 4.186388 4.186389 1.581014 1.581015 0.000000 2.984185 4.285569 3.221861 4.330568 3.905650 4.592003 1.573423 2.463000 2.449783 0.000000 4.285570 2.984184 3.221860 4.330568 4.592004 3.905649 2.463001 1.573422 2.449783 1.573856 0.000000 3.007223 4.153673 4.266280 3.235285 1.909439 2.950770 1.541338 2.343411 2.383382 2.491484 2.890837 0.000000 4.153672 3.007225 4.266280 3.235285 2.950769 1.909439 2.343412 1.541339 2.383383 2.890838 2.491485 1.365719 0.000000 3.035104 4.848628 2.920858 4.763200 4.806427 5.649409 2.209083 3.210363 2.870760 1.100825 2.226020 3.461052 3.902203 0.000000 3.317129 5.068180 4.312300 5.147459 3.595059 4.687893 2.205083 3.230353 3.404027 1.101137 2.248744 2.663241 3.229365 1.793652 0.000000 5.068181 3.317128 4.312300 5.147460 4.687894 3.595058 3.230354 2.205082 3.404028 2.248744 1.101137 3.229365 2.663241 3.004476 2.442629 0.000000 4.848631 3.035099 2.920857 4.763199 5.649410 4.806425 3.210364 2.209081 2.870760 2.226021 1.100825 3.902202 3.461052 2.378458 3.004477 1.793651 0.000000 C7H4Br6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563.4989000000002 AuxInfo=1/0/N:10,11,12,13,7,8,9,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3/rA:17BrBrBrBrBrBrCCCCCC3C3HHHH/rB:;;;;;s1;s2;s3s4s7s8;s7;s8s10;s5s7;s6s8s12;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.1991021 0.1964053 0.1233659 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= 3240 NPrTT= 14391 LenC2= 3237 LenP2D= 11640. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 1.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 144 144 144 144 144 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -348.842920192594 -348.862020925689 -0.019100733096 -348.939709782893 -0.077688857203 -348.957613033287 -0.017903250394 -348.977184422298 -0.019571389011 -348.977654533366 -0.000470111068 -348.977757584402 -0.000103051036 -348.977759432527 -0.000001848125 -348.977759802803 -0.000000370275 -348.977759833723 -0.000000030920 -348.977759836857 -0.000000003134 -348.977759836939 -0.000000000082 -348.977759836942 -0.000000000003 -348.977759837 13 2.941886479582e+02 -2.067026918442e+03 7.798747741501e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109004. IVT= 82744 IEndB= 82744 NGot= 402653184 MDV= 348068421 LenX= 348068421 LenY= 348047244 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652866 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56031635. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.15D-15 1.85D-09 XBig12= 3.41D+02 1.02D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.15D-15 1.85D-09 XBig12= 1.12D+02 3.83D+00. 51 vectors produced by pass 2 Test12= 8.15D-15 1.85D-09 XBig12= 1.53D+00 3.09D-01. 51 vectors produced by pass 3 Test12= 8.15D-15 1.85D-09 XBig12= 2.26D-03 7.55D-03. 49 vectors produced by pass 4 Test12= 8.15D-15 1.85D-09 XBig12= 4.69D-07 6.99D-05. 10 vectors produced by pass 5 Test12= 8.15D-15 1.85D-09 XBig12= 5.35D-11 1.14D-06. 3 vectors produced by pass 6 Test12= 8.15D-15 1.85D-09 XBig12= 2.11D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 266 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.152 0.000 198.452 10.560 0.000 128.034 311.199 -0.001 358.754 30.489 0.001 220.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT858.400S 2018-03-28T03:41:25.000+02:00 -10.04991 -10.02359 -10.02358 -9.99898 -9.99851 -9.94496 -9.94490 -0.89684 -0.80792 -0.79616 -0.77415 -0.77009 -0.75320 -0.74844 -0.70939 -0.66899 -0.64773 -0.57008 -0.53050 -0.49631 -0.47803 -0.47165 -0.44693 -0.41060 -0.40544 -0.38729 -0.37553 -0.36624 -0.36545 -0.35527 -0.33554 -0.33174 -0.29585 -0.28982 -0.28251 -0.28090 -0.27587 -0.27023 -0.26590 -0.26534 -0.25833 -0.25579 -0.25430 -0.23247 -0.11962 -0.08552 -0.08068 -0.07076 -0.05070 -0.04996 -0.04776 0.01223 0.01518 0.01974 0.03025 0.03860 0.04163 0.04402 0.04515 0.05438 0.06622 0.06831 0.06894 0.07213 0.07439 0.07732 0.07966 0.08757 0.09430 0.09490 0.10412 0.12563 0.12977 0.14068 0.14486 0.15876 0.16867 0.17059 0.21810 0.23374 0.26598 0.26686 0.28754 0.31101 0.31669 0.33358 0.34179 0.34772 0.35621 0.36368 0.36579 0.36956 0.37605 0.38326 0.39338 0.39469 0.39726 0.41934 0.42413 0.43127 0.43253 0.43432 0.44509 0.45349 0.46680 0.46937 0.47359 0.47375 0.47923 0.49468 0.50150 0.50765 0.52084 0.56063 0.56487 0.57551 0.62171 0.71864 0.73328 0.87440 0.92653 0.96363 0.98758 1.00012 1.02477 1.05738 1.09823 1.10659 1.15775 1.21001 1.38642 6.46561 7.03827 7.26654 8.52003 8.62031 9.05141 22.33006 22.47920 22.55384 22.56432 22.57183 22.63396 22.68949 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Br Br Br Br C C C C C C C H H H H 0.119500 0.119500 0.152316 0.180194 0.128822 0.128823 -0.257606 -0.257606 -0.523590 -0.402167 -0.402168 -0.054195 -0.054196 0.296298 0.264888 0.264888 0.296298 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br Br Br Br C C C C C C C 0.119500 0.119500 0.152316 0.180194 0.128822 0.128823 -0.257606 -0.257606 -0.523590 0.159019 0.159018 -0.054195 -0.054196 0.00000 3.13396657e-01 6.10870631e-06 -1.09617836e+00 1.85152335e+02 -3.27205877e-04 1.98451813e+02 1.05603691e+01 2.08796360e-04 1.28034053e+02 -0.0003 -0.0001 -0.0001 1.6818 4.1681 5.0459 48.3115 52.3283 79.8596 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 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 48.3113 52.3280 79.8587 95.1565 97.1516 105.2365 111.4875 112.4045 162.0243 196.4299 207.0361 213.0601 218.3249 280.3457 308.9722 312.2449 452.5745 456.8504 527.7620 530.6064 597.2408 708.6871 754.4453 771.3825 818.1377 840.7866 938.9355 947.2908 975.0763 992.2673 1010.2376 1051.3651 1055.8704 1115.9058 1182.4388 1208.7842 1253.9107 1276.2681 1458.2967 1471.3664 1558.6994 3044.7571 3052.6188 3111.0496 3126.9821 63.8968 44.1135 69.3119 51.8244 65.3943 71.9929 22.5788 46.0554 44.1226 10.4983 39.9115 10.7160 72.2384 1.8646 7.1933 4.5499 9.4035 10.1078 7.8924 4.4789 7.3028 7.1899 4.7784 5.5901 10.4116 1.4634 3.5854 5.8221 5.0735 9.3485 3.9089 3.7987 3.7633 3.9917 1.4322 1.2112 1.3629 1.3727 1.0754 1.0865 11.8658 1.0584 1.0614 1.1069 1.1066 0.0879 0.0712 0.2604 0.2765 0.3637 0.4698 0.1653 0.3428 0.6825 0.2387 1.0080 0.2866 2.0287 0.0863 0.4046 0.2614 1.1348 1.2430 1.2952 0.7430 1.5348 2.1275 1.6025 1.9598 4.1060 0.6095 1.8624 3.0782 2.8421 5.4231 2.3504 2.4739 2.4720 2.9287 1.1798 1.0427 1.2625 1.3174 1.3474 1.3859 16.9852 5.7809 5.8275 6.3121 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