Gaussian 09 GINC-KIMIK2132 CBGUSER 000040500 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 392.2993999999999 0 1 AuxInfo=1/0/N:19,18,13,17,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s7s13;s12;s17s18;s13;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24464.inp" -scrdir="/scratch/" chk=000040500.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000040500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 13 13 14 15 17 18 18 19 10 11 12 14 15 16 17 9 10 11 12 13 15 14 18 17 20 16 16 19 19 21 22 1.7438 1.744 1.7297 1.7435 1.7434 1.7439 1.7212 1.4508 1.3982 1.3983 1.3949 1.3949 1.3948 1.3948 1.395 1.3949 1.0887 1.395 1.395 1.3948 1.3949 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 8 12 1 1 8 2 2 8 3 3 9 9 9 17 4 4 11 5 5 10 6 6 14 7 7 13 12 12 19 17 17 18 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 18 18 18 19 19 19 10 11 11 12 13 13 8 15 15 8 14 14 9 18 18 17 20 20 11 16 16 10 16 16 14 15 15 13 19 19 19 21 21 18 22 22 120.244 120.2405 119.5155 121.8063 118.2006 119.9931 119.345 120.4112 120.2438 119.3305 120.4206 120.2488 121.9944 118.0072 119.9984 120.0042 120.2887 119.7071 119.92 120.0833 119.9966 119.9192 120.0753 120.0055 120.0024 120.0079 119.9897 120.0422 119.9532 120.0046 120.005 120.9528 119.0422 119.9947 120.8032 119.2021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 2 2 8 8 3 3 9 9 9 9 20 20 4 4 11 11 5 5 10 10 7 7 13 13 12 12 21 21 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 17 17 17 17 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 12 13 12 13 1 15 1 15 2 14 2 14 3 18 3 18 17 20 17 20 5 16 5 16 4 16 4 16 19 21 19 21 7 19 7 19 6 15 6 15 6 14 6 14 18 22 18 22 17 22 17 22 -90.0065 90.002 90.0123 -89.9792 -0.053 -179.9767 179.9284 0.0047 0.0377 179.9814 -179.9437 0.0001 -0.0119 -179.9913 179.9794 0.0 179.9916 -0.0031 0.0 -179.9947 0.1108 -179.9308 -179.9662 -0.0078 -0.0501 179.9415 -179.9932 -0.0016 -179.9802 0.0193 0.0 179.9996 -179.993 0.0 0.0018 179.9948 -0.0733 179.9901 179.9351 -0.0015 0.028 179.9646 -179.9303 0.0063 179.993 0.0008 0.0 -179.9922 0.0 179.9923 -179.9996 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 132 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 22 22 22 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= 11026 NPrTT= 51761 LenC2= 8740 LenP2D= 26030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.77D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01417 0.01892 0.01921 0.02118 0.02133 0.02140 0.02147 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.14729 0.16000 0.16028 0.16243 0.22400 0.23927 0.24941 0.24998 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25009 0.25045 0.25266 0.27814 0.31088 0.31093 0.31131 0.31253 0.32054 0.33021 0.34986 0.35156 0.35182 0.38351 0.42375 0.42571 0.42595 0.42605 0.46024 0.46042 0.46416 0.46464 0.46478 0.46486 0.46589 0.50473 RFO step: Lambda=-7.31390354D-06. 1 2 3 0.00126204 0.00000130 0.00000000 0.00000079 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 3.40924 3.40924 3.43292 3.39796 3.39797 3.39633 3.43352 2.83323 2.67705 2.67704 2.67490 2.67816 2.67155 2.67154 2.66130 2.65761 2.06693 2.67431 2.67430 2.66223 2.66749 2.06653 2.06636 2.11404 2.11405 2.05506 2.13006 2.08817 2.06495 2.07123 2.08899 2.12295 2.07124 2.08898 2.12295 2.08954 2.06863 2.12502 2.08989 2.08947 2.10382 2.10241 2.09477 2.08600 2.10242 2.09477 2.08600 2.09490 2.09488 2.09341 2.07724 2.08067 2.12527 2.08802 2.09654 2.09862 2.07322 2.10784 2.10213 -1.57599 1.56559 1.57622 -1.56539 0.01329 -3.13404 -3.13857 -0.00271 -0.01332 3.13407 3.13854 0.00274 -0.00002 -3.14159 3.14158 0.00001 -3.14158 0.00000 0.00000 3.14159 -0.00456 3.13728 -3.14036 0.00149 0.00457 -3.13728 3.14030 -0.00154 -3.14159 0.00000 -0.00002 3.14157 -3.14159 -0.00001 0.00001 3.14159 0.00047 3.14156 -3.14087 0.00022 -0.00044 -3.14153 3.14090 -0.00019 3.14159 -0.00001 0.00001 -3.14159 0.00001 -3.14158 -3.14158 0.00002 -0.00028 -0.00028 0.00021 -0.00067 -0.00068 -0.00056 0.00053 -0.00089 0.00004 0.00004 -0.00037 0.00016 -0.00034 -0.00033 -0.00018 -0.00022 -0.00011 0.00000 0.00000 -0.00035 0.00013 -0.00010 -0.00010 0.00005 0.00005 -0.00010 0.00019 -0.00003 -0.00017 0.00001 -0.00008 0.00007 0.00001 -0.00008 0.00006 -0.00002 -0.00034 0.00036 -0.00020 0.00018 0.00003 -0.00011 0.00012 -0.00001 -0.00011 0.00013 -0.00001 0.00000 0.00000 0.00000 -0.00016 -0.00021 0.00037 -0.00019 0.00015 0.00004 -0.00017 0.00009 0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00102 0.00101 0.00196 0.00038 0.00038 0.00049 0.00233 -0.00056 -0.00029 -0.00029 -0.00039 0.00021 -0.00041 -0.00040 -0.00045 -0.00047 -0.00022 -0.00029 -0.00029 -0.00051 0.00030 -0.00016 -0.00022 0.00025 0.00025 -0.00051 0.00014 0.00028 -0.00042 -0.00038 0.00000 0.00038 -0.00038 0.00000 0.00038 -0.00057 -0.00049 0.00107 -0.00078 0.00041 0.00036 0.00020 -0.00007 -0.00013 0.00021 -0.00007 -0.00013 0.00000 0.00000 0.00000 -0.00068 -0.00067 0.00135 -0.00055 -0.00001 0.00056 -0.00066 0.00008 0.00058 -0.00018 -0.00018 0.00017 0.00017 0.00015 0.00032 -0.00019 -0.00002 -0.00015 -0.00030 0.00019 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00017 -0.00008 -0.00001 -0.00009 -0.00019 0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00009 0.00007 0.00001 0.00002 0.00008 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00131 -0.00131 -0.00008 -0.00232 -0.00232 -0.00198 0.00073 -0.00195 0.00037 0.00037 -0.00053 0.00032 -0.00046 -0.00045 -0.00009 -0.00018 -0.00015 0.00026 0.00028 -0.00042 0.00017 -0.00018 -0.00014 0.00012 0.00011 -0.00021 0.00075 -0.00023 -0.00052 0.00029 -0.00042 0.00012 0.00027 -0.00039 0.00012 0.00012 -0.00115 0.00103 -0.00048 0.00067 -0.00020 -0.00059 0.00059 0.00000 -0.00061 0.00062 0.00000 0.00000 0.00003 -0.00003 -0.00036 -0.00058 0.00094 -0.00055 0.00077 -0.00021 -0.00043 0.00039 0.00004 0.00056 0.00057 -0.00060 -0.00059 -0.00072 -0.00157 0.00040 -0.00045 0.00076 0.00152 -0.00037 0.00040 0.00003 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00019 -0.00062 0.00105 0.00023 -0.00022 0.00064 -0.00099 -0.00013 -0.00001 0.00000 0.00003 0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00076 -0.00087 -0.00009 0.00001 -0.00076 0.00082 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00029 -0.00029 0.00187 -0.00194 -0.00194 -0.00150 0.00306 -0.00251 0.00008 0.00008 -0.00092 0.00053 -0.00087 -0.00085 -0.00054 -0.00064 -0.00037 -0.00003 -0.00002 -0.00093 0.00047 -0.00034 -0.00036 0.00037 0.00036 -0.00072 0.00089 0.00005 -0.00094 -0.00009 -0.00042 0.00051 -0.00011 -0.00040 0.00050 -0.00046 -0.00165 0.00210 -0.00125 0.00109 0.00017 -0.00039 0.00052 -0.00013 -0.00041 0.00054 -0.00013 0.00000 0.00003 -0.00003 -0.00104 -0.00124 0.00229 -0.00111 0.00076 0.00035 -0.00109 0.00047 0.00062 0.00038 0.00039 -0.00043 -0.00042 -0.00057 -0.00125 0.00021 -0.00046 0.00061 0.00122 -0.00017 0.00043 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00029 -0.00045 0.00097 0.00023 -0.00032 0.00045 -0.00093 -0.00016 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00067 -0.00080 -0.00009 0.00003 -0.00068 0.00077 0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.40895 3.40895 3.43479 3.39602 3.39602 3.39483 3.43658 2.83072 2.67713 2.67713 2.67398 2.67868 2.67068 2.67068 2.66076 2.65696 2.06656 2.67428 2.67428 2.66130 2.66796 2.06619 2.06600 2.11440 2.11440 2.05434 2.13096 2.08822 2.06401 2.07114 2.08858 2.12345 2.07113 2.08858 2.12345 2.08908 2.06698 2.12712 2.08864 2.09056 2.10399 2.10202 2.09530 2.08587 2.10201 2.09531 2.08587 2.09490 2.09490 2.09338 2.07620 2.07943 2.12756 2.08692 2.09730 2.09897 2.07213 2.10831 2.10275 -1.57561 1.56598 1.57579 -1.56580 0.01272 -3.13529 -3.13836 -0.00318 -0.01271 3.13529 3.13836 0.00317 0.00000 3.14158 3.14159 -0.00001 -3.14159 0.00000 0.00001 -3.14159 -0.00428 3.13683 -3.13939 0.00171 0.00425 -3.13683 3.13938 -0.00171 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00043 -3.14095 3.14152 0.00013 -0.00041 3.14097 -3.14152 -0.00013 3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000890 0.000188 0.005598 0.001262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.131927e-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 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 13 13 14 15 17 18 18 19 10 11 12 14 15 16 17 9 10 11 12 13 15 14 18 17 20 16 16 19 19 21 22 1.8041 1.8041 1.8166 1.7981 1.7981 1.7973 1.8169 1.4993 1.4166 1.4166 1.4155 1.4172 1.4137 1.4137 1.4083 1.4063 1.0938 1.4152 1.4152 1.4088 1.4116 1.0936 1.0935 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 9 9 10 8 8 12 1 1 8 2 2 8 3 3 9 9 9 17 4 4 11 5 5 10 6 6 14 7 7 13 12 12 19 17 17 18 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 18 18 18 19 19 19 10 11 11 12 13 13 8 15 15 8 14 14 9 18 18 17 20 20 11 16 16 10 16 16 14 15 15 13 19 19 19 21 21 18 22 22 121.1253 121.1259 117.7461 122.0436 119.6435 118.3129 118.6728 119.6905 121.6359 118.6734 119.6896 121.6362 119.7217 118.5238 121.7546 119.742 119.7178 120.5402 120.4593 120.0218 119.5189 120.4597 120.0213 119.519 120.0287 120.0277 119.9437 119.0173 119.2137 121.769 119.6349 120.1229 120.2422 118.7866 120.7703 120.4431 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 2 2 8 8 3 3 9 9 9 9 20 20 4 4 11 11 5 5 10 10 7 7 13 13 12 12 21 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 17 17 17 17 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 12 13 12 13 1 15 1 15 2 14 2 14 3 18 3 18 17 20 17 20 5 16 5 16 4 16 4 16 19 21 19 21 7 19 7 19 6 15 6 15 6 14 6 14 18 22 18 22 17 22 17 -90.2975 89.7019 90.3107 -89.69 0.7615 -179.5673 -179.8267 -0.1555 -0.7633 179.5689 179.8249 0.1571 -0.0013 180.0 179.9994 0.0007 -179.9993 0.0002 0.0001 -180.0004 -0.2615 179.753 -179.9294 0.0851 0.2617 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0.51967 0.95614 0.77164 0.90403 0.15842 0.22117 -0.07129 0.51304 0.21113 0.51406 0.22265 0.51441 0.22310 -1.5523 -0.0006 -0.2447 1.5715 -150.4151 -158.8645 -155.2773 0.0010 5.7790 0.0013 4.4372 -4.0122 -0.4250 0.0010 5.7790 0.0013 -156.7292 -0.0261 -9.1664 -34.3600 -0.0113 -35.2783 -38.7841 -0.0069 -2.6565 0.0030 -6915.7469 -2474.1830 -1436.1288 0.0960 223.6435 0.0719 -0.0073 94.8075 0.0206 -1627.8314 -1434.8172 -678.2886 0.0264 27.0899 0.0311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2993999999999 AuxInfo=1/0/N:19,18,13,17,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s7s13;s12;s17s18;s13;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.543796 0.000000 4.118997 4.119371 0.000000 6.420323 3.218859 5.947735 0.000000 3.218898 6.420325 5.947527 5.566471 0.000000 5.565917 5.565921 6.673506 3.214245 3.214200 0.000000 5.854505 5.854300 6.419790 8.502028 8.502174 9.553448 0.000000 2.777429 2.777436 3.126707 4.124362 4.124372 4.651421 5.300474 0.000000 3.071929 3.071956 2.802410 5.327726 5.327733 6.150676 4.110195 1.499283 0.000000 1.804092 4.086609 3.722297 4.616245 2.794489 4.102438 6.052684 1.416632 2.539777 0.000000 4.086601 1.804093 3.722487 2.794478 4.616246 4.102447 6.052580 1.416629 2.539781 2.425340 0.000000 3.662418 3.662643 1.816621 6.104451 6.104353 7.010848 4.603299 2.550185 1.415497 3.438177 3.438280 0.000000 3.649367 3.649220 4.112476 6.058724 6.058823 6.955619 2.785328 2.521554 1.417220 3.401749 3.401663 2.432087 0.000000 4.622207 2.789240 4.684009 1.798125 4.107762 2.789003 7.304969 2.471108 3.845634 2.818125 1.413718 4.722858 4.676435 0.000000 2.789256 4.622207 4.683879 4.107763 1.798127 2.788983 7.305048 2.471112 3.845634 1.413723 2.818123 4.722794 4.676493 2.450468 0.000000 4.106134 4.106129 5.096619 2.789686 2.789676 1.797259 7.856784 2.854162 4.353421 2.443941 2.443941 5.248185 5.197490 1.415183 1.415177 0.000000 4.582306 4.582220 4.602852 7.310347 7.310416 8.344787 1.816943 3.811900 2.442100 4.669457 4.669406 2.786364 1.406344 6.006425 6.006462 6.573721 0.000000 4.606999 4.607189 2.779706 7.358050 7.357969 8.399797 4.101430 3.848092 2.466814 4.710397 4.710474 1.408301 2.829273 6.054225 6.054175 6.624671 2.427442 0.000000 5.011750 5.011808 4.100353 7.900476 7.900468 9.001670 2.790087 4.350528 2.851331 5.225394 5.225408 2.437582 2.459417 6.610853 6.610845 7.204477 1.408791 1.411576 0.000000 3.819346 3.819063 4.979505 5.859667 5.859848 6.647925 2.916130 2.723971 2.177551 3.435907 3.435749 3.426923 1.093774 4.528683 4.528792 4.985549 2.176561 3.923028 3.448106 0.000000 5.339880 5.340128 2.898469 8.065231 8.065113 9.124952 4.967871 4.722712 3.452744 5.523288 5.523392 2.173700 3.922789 6.823141 6.823070 7.387870 3.423958 1.093561 2.177925 5.016556 0.000000 5.953517 5.953582 4.959681 8.932027 8.932014 10.094970 2.927240 5.443950 3.944787 6.294051 6.294069 3.432373 3.449019 7.687936 7.687926 8.297813 2.180956 2.179992 1.093469 4.349233 2.516396 0.000000 0.2888116 0.1341069 0.1169989 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= 234 234 234 235 235 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 11026 NPrTT= 51761 LenC2= 8636 LenP2D= 25679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.35D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 234 234 234 234 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3677.99904030527 -3678.03086868822 -0.031828382946 -3678.14683499755 -0.115966309333 -3678.17763102619 -0.030796028638 -3678.23897916399 -0.061348137806 -3678.24207835164 -0.003099187648 -3678.24265776427 -0.000579412632 -3678.24267293469 -0.000015170416 -3678.24267868631 -0.000005751622 -3678.24300000839 -0.000321322082 -3678.24300057918 -0.000000570783 -3678.24300011656 0.000000462613 -3678.24300076927 -0.000000652705 -3678.24300077943 -0.000000010158 -3678.24300077982 -0.000000000397 -3678.24300077990 -0.000000000080 -3678.24300077991 -0.000000000005 -3678.24300077981 0.000000000095 -3678.24300078 18 3.668381190796e+03 -1.350876916274e+04 3.765902196604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429027. IVT= 212634 IEndB= 212634 NGot= 4160749568 MDV= 3652417554 LenX= 3652417554 LenY= 3652353609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.10727385e-01 -2.27761789e-04 -9.62643348e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.013665404 -0.023276850 -0.001386620 -0.013589256 0.023184420 -0.001386686 0.023040808 -0.000013681 -0.032133165 0.013951901 0.023237592 0.001129479 0.013979264 -0.023276353 0.001153577 0.025742087 -0.000001763 0.002082367 -0.023851201 0.000018034 0.037218503 0.008635251 0.000112162 -0.001787236 -0.006452923 0.000000931 0.001147948 0.006234853 0.012612474 0.001077412 0.006106054 -0.012629929 0.001034885 -0.020356397 0.000015596 0.014801546 -0.004034823 -0.000000386 0.010839588 -0.002810756 -0.000846989 -0.000235625 -0.002754106 0.000889578 -0.000293277 -0.004956782 -0.000003838 -0.000512090 0.016192096 -0.000009344 -0.023318902 -0.007261606 -0.000010164 -0.004822355 -0.011377807 0.000001564 -0.003435630 0.002902607 -0.000001012 0.002691839 -0.000617621 0.000001488 -0.004914246 -0.005056243 -0.000003531 0.001048689 0.037218503 0.012016744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3678.26256517511 -3678.26264067933 -0.000075504220 -3678.26262743587 0.000013243457 -3678.26264892799 -0.000021492117 -3678.26264951430 -0.000000586309 -3678.26264966922 -0.000000154923 -3678.26264967678 -0.000000007557 -3678.26264967772 -0.000000000938 -3678.26264967784 -0.000000000124 -3678.26264967793 -0.000000000084 -3678.26264968 10 3.666964056474e+03 -1.339772977418e+04 3.711209985724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429027. IVT= 212634 IEndB= 212634 NGot= 4160749568 MDV= 3652417554 LenX= 3652417554 LenY= 3652353609 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V -100.740495 -100.739045 -100.739045 -100.737738 -100.737738 -100.724537 -100.721378 -10.020038 -10.016839 -10.016811 -10.015328 -10.015325 -9.994619 -9.991519 -9.982579 -9.968970 -9.950020 -9.949061 -9.948734 -9.219276 -9.217839 -9.217824 -9.216569 -9.216556 -9.203469 -9.200383 -7.045901 -7.044445 -7.044444 -7.042947 -7.042946 -7.031171 -7.030143 -7.029699 -7.029698 -7.029362 -7.028738 -7.028737 -7.028552 -7.028550 -7.027602 -7.027602 -7.026299 -7.015488 -7.015015 -7.012340 -7.011952 -0.890084 -0.851057 -0.845949 -0.832511 -0.812260 -0.804855 -0.796139 -0.775010 -0.768145 -0.739031 -0.697447 -0.687781 -0.676156 -0.613398 -0.583182 -0.580040 -0.556603 -0.509902 -0.497853 -0.479089 -0.466962 -0.449938 -0.437624 -0.430386 -0.423955 -0.421198 -0.410786 -0.399790 -0.396850 -0.379308 -0.365303 -0.361459 -0.360535 -0.347210 -0.335426 -0.317489 -0.316622 -0.315263 -0.311355 -0.302861 -0.291741 -0.290584 -0.288534 -0.287618 -0.285709 -0.278049 -0.261687 -0.251556 -0.244413 -0.235463 -0.105924 -0.093581 -0.089911 -0.081092 -0.071539 -0.051603 -0.039784 -0.030478 -0.029099 -0.006512 0.014114 0.041590 0.059865 0.102845 0.112418 0.130496 0.142088 0.166730 0.171218 0.175057 0.192264 0.206483 0.213245 0.224309 0.235072 0.251890 0.257333 0.266586 0.293718 0.295610 0.306552 0.308419 0.321504 0.322856 0.325898 0.336329 0.338915 0.345049 0.350696 0.352472 0.361284 0.369327 0.375571 0.376590 0.380785 0.391976 0.398412 0.401931 0.418073 0.434880 0.446980 0.455899 0.465361 0.473668 0.483425 0.488875 0.501601 0.509605 0.524588 0.540314 0.557119 0.578860 0.586964 0.587170 0.607451 0.623617 0.629720 0.632597 0.651177 0.652935 0.662939 0.671124 0.691076 0.692249 0.705149 0.705423 0.710775 0.722566 0.734642 0.746571 0.752225 0.773729 0.785396 0.803671 0.817059 0.822476 0.854694 0.887774 0.893531 0.897590 0.919201 0.921400 0.940287 0.961799 0.999939 1.013232 1.023538 1.033318 1.124471 1.126996 1.145701 1.165663 1.180010 1.210908 1.224416 1.274313 1.294676 1.414723 5.805373 5.815871 5.835865 5.841148 5.845329 5.858193 5.862287 5.864246 5.869195 5.873270 5.877745 5.882110 5.888138 5.888232 5.890607 5.895410 5.897698 5.898820 5.914273 5.953378 5.987841 8.620508 8.778925 8.786159 8.831154 8.861415 8.918561 8.944203 22.174304 22.375526 22.485206 22.500741 22.534303 22.569651 22.621724 22.628114 22.632785 22.648077 22.748430 22.760508 217.503531 217.683810 217.690234 217.740176 217.771634 217.840804 217.858805 137.016827 137.016813 137.016836 137.016789 137.016827 137.016849 137.016870 15.955437 15.954453 15.955996 15.954697 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22398 0.97517 1.00928 1.09759 0.92425 1.79811 1.78660 1.80229 0.22730 0.22838 0.22737 0.86891 0.72018 0.91700 0.82286 0.63161 0.94822 0.74385 1.22398 0.97517 1.00928 1.09759 0.92425 1.79811 1.78660 1.80229 0.22730 0.22838 0.22737 0.86889 0.72021 0.91699 0.82284 0.63164 0.94821 0.74384 1.22401 0.97487 1.00981 1.09091 0.93118 1.79746 1.80241 1.78745 0.22751 0.22755 0.22843 0.85818 0.91643 0.72959 0.84388 0.96291 0.66374 0.74386 1.22398 0.97515 1.00938 1.09908 0.91660 1.79840 1.78611 1.80245 0.22726 0.22847 0.22752 0.87289 0.71375 0.91757 0.82229 0.61925 0.95495 0.74386 1.22398 0.97515 1.00938 1.09908 0.91660 1.79840 1.78612 1.80245 0.22727 0.22847 0.22752 0.87287 0.71378 0.91756 0.82227 0.61929 0.95494 0.74386 1.22398 0.97515 1.00942 1.09961 0.91481 1.78018 1.80447 1.80228 0.22905 0.22664 0.22752 0.63679 0.95191 0.91553 0.51618 0.92169 0.95169 0.74384 1.22401 0.97471 1.01018 1.09030 0.92854 1.79693 1.80253 1.78797 0.22764 0.22778 0.22836 0.85072 0.91570 0.73624 0.84156 0.97562 0.67559 1.17431 0.81382 0.74939 0.37704 0.90787 0.88805 0.81339 -0.13150 -0.40293 0.22560 1.17432 0.81385 0.74827 0.41715 0.88648 0.81149 0.90820 -0.13334 0.24616 -0.27777 1.17442 0.81381 0.73386 0.74816 0.88507 0.81845 0.84751 0.02978 0.02640 0.24520 1.17442 0.81381 0.73386 0.74815 0.88506 0.81847 0.84750 0.02978 0.02641 0.24520 1.17447 0.81381 0.74131 0.73465 0.89871 0.83340 0.80522 0.06136 0.24788 -0.00589 1.17437 0.81395 0.75307 0.54056 0.90338 0.77375 0.94088 -0.01248 0.21128 0.19994 1.17438 0.81393 0.73280 0.67227 0.88820 0.81490 0.86086 -0.05299 -0.05799 0.23670 1.17438 0.81393 0.73280 0.67227 0.88819 0.81491 0.86086 -0.05299 -0.05800 0.23670 1.17440 0.81392 0.73201 0.71700 0.78426 0.92038 0.85424 -0.03524 -0.08733 0.23433 1.17448 0.81399 0.74967 0.63884 0.89550 0.82809 0.81620 -0.01834 0.24845 -0.04620 1.17438 0.81407 0.75501 0.51636 0.89970 0.76850 0.94717 -0.03838 0.22548 0.12391 1.17439 0.81409 0.75499 0.53812 0.95430 0.76591 0.89258 0.15801 0.22364 -0.06232 0.50910 0.21462 0.50960 0.22575 0.50981 0.22468 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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H 0.047035 0.047033 -0.020176 0.061034 0.061032 0.069241 -0.038190 0.584961 0.405179 -0.322659 -0.322668 -0.304910 -0.298697 -0.083060 -0.083049 -0.107952 -0.100680 -0.186203 -0.213713 0.276275 0.264650 0.265517 0.00000 -6.22775145e-01 -6.71077456e-05 -1.19847242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5829 -0.0002 -0.3046 1.6120 -150.3473 -159.8941 -156.7966 0.0026 6.9526 0.0011 5.3320 -4.2147 -1.1173 0.0026 6.9526 0.0011 -166.3372 -0.0141 -9.6582 -35.7667 -0.0199 -41.7294 -40.4528 -0.0052 -2.8244 -0.0030 -7284.3958 -2575.4756 -1494.0037 0.0209 275.9933 -0.0455 0.0499 118.9670 0.0995 -1710.6970 -1518.1565 -708.1521 0.0350 35.0498 -0.0094 0 -3678.2626497 7.012E-9 3.824E-4 3.9642217,-3.1335555,-0.8306661,0.0019293,5.1691088,0.0007826 C01 [X(C12H3Cl7)] -0.6227751 -0.0000671 -0.1198472 @ 0.000163501 0.000227778 0.000017731 0.000161221 -0.000228630 0.000018254 0.000035150 -0.000000138 -0.000226828 -0.000394081 -0.000550730 -0.000043001 -0.000396605 0.000550068 -0.000044087 -0.000554494 0.000001715 -0.000054600 -0.000298274 -0.000000029 0.000433029 -0.001072009 -0.000001875 0.000039471 0.000981207 -0.000000990 -0.000694810 0.000259099 -0.000209518 0.000023936 0.000257056 0.000212229 0.000019368 -0.000313054 0.000002502 0.001061057 -0.000143706 -0.000000365 0.000516172 0.000109708 0.000585722 0.000012874 0.000103266 -0.000590849 0.000011111 0.000467757 0.000003504 0.000054076 0.000659840 0.000000317 -0.001161946 0.000284847 -0.000000226 -0.000594623 -0.000299682 -0.000000282 0.000560998 -0.000112173 0.000000082 -0.000062821 -0.000001049 -0.000000658 0.000115681 0.000102476 0.000000373 -0.000001043 392.2993999999999 AuxInfo=1/0/N:19,18,13,17,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s7s13;s12;s17s18;s13;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000040500 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H3Cl7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 392.2993999999999 0 1 AuxInfo=1/0/N:19,18,13,17,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s7s13;s12;s17s18;s13;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25052.inp" -scrdir="/scratch/" chk=000040500-Freq.chk nprocshared=8 mem=31GB #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 000040500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001145 0.000389 0.007713 0.002174 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.890338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2341.2931650022 252 552 252 97 97 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 22 22 22 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 0 392.2993999999999 AuxInfo=1/0/N:19,18,13,17,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s7s13;s12;s17s18;s13;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.543795 0.000000 4.118997 4.119371 0.000000 6.420323 3.218859 5.947734 0.000000 3.218898 6.420324 5.947527 5.566471 0.000000 5.565916 5.565920 6.673506 3.214245 3.214200 0.000000 5.854505 5.854301 6.419790 8.502029 8.502174 9.553448 0.000000 2.777428 2.777435 3.126706 4.124362 4.124372 4.651421 5.300474 0.000000 3.071929 3.071957 2.802409 5.327726 5.327732 6.150675 4.110195 1.499283 0.000000 1.804092 4.086608 3.722297 4.616245 2.794488 4.102438 6.052685 1.416632 2.539777 0.000000 4.086601 1.804092 3.722488 2.794478 4.616246 4.102446 6.052580 1.416629 2.539782 2.425340 0.000000 3.662418 3.662643 1.816621 6.104451 6.104353 7.010847 4.603300 2.550184 1.415497 3.438177 3.438280 0.000000 3.649367 3.649221 4.112477 6.058725 6.058823 6.955619 2.785328 2.521554 1.417221 3.401750 3.401664 2.432087 0.000000 4.622207 2.789239 4.684009 1.798125 4.107762 2.789003 7.304969 2.471108 3.845633 2.818124 1.413717 4.722858 4.676435 0.000000 2.789255 4.622207 4.683879 4.107763 1.798126 2.788983 7.305048 2.471113 3.845634 1.413723 2.818124 4.722794 4.676493 2.450468 0.000000 4.106134 4.106128 5.096618 2.789685 2.789676 1.797258 7.856784 2.854163 4.353420 2.443940 2.443940 5.248185 5.197490 1.415183 1.415177 0.000000 4.582306 4.582220 4.602852 7.310347 7.310416 8.344787 1.816942 3.811900 2.442100 4.669458 4.669406 2.786365 1.406344 6.006425 6.006463 6.573721 0.000000 4.607000 4.607190 2.779707 7.358050 7.357969 8.399797 4.101430 3.848092 2.466814 4.710397 4.710475 1.408301 2.829273 6.054225 6.054175 6.624671 2.427442 0.000000 5.011751 5.011808 4.100353 7.900476 7.900468 9.001670 2.790087 4.350528 2.851332 5.225394 5.225408 2.437582 2.459417 6.610853 6.610846 7.204476 1.408792 1.411576 0.000000 3.819346 3.819063 4.979505 5.859668 5.859848 6.647925 2.916131 2.723971 2.177552 3.435907 3.435748 3.426923 1.093774 4.528683 4.528792 4.985549 2.176561 3.923029 3.448106 0.000000 5.339881 5.340128 2.898470 8.065231 8.065113 9.124952 4.967871 4.722712 3.452744 5.523289 5.523393 2.173700 3.922789 6.823141 6.823071 7.387870 3.423959 1.093562 2.177925 5.016557 0.000000 5.953517 5.953582 4.959681 8.932028 8.932014 10.094970 2.927240 5.443949 3.944787 6.294051 6.294069 3.432373 3.449018 7.687936 7.687926 8.297813 2.180956 2.179991 1.093469 4.349233 2.516396 0.000000 C12H3Cl7 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 0 392.2993999999999 AuxInfo=1/0/N:19,18,13,17,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s7s13;s12;s17s18;s13;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2888117 0.1341069 0.1169989 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= 11026 NPrTT= 51761 LenC2= 8636 LenP2D= 25679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.35D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 231 234 234 234 234 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3678.05708637514 -3678.08054907945 -0.023462704309 -3678.16067496867 -0.080125889222 -3678.04677186986 0.113903098814 -3678.24575764896 -0.198985779098 -3678.26065291023 -0.014895261275 -3678.26216232325 -0.001509413017 -3678.26227721106 -0.000114887813 -3678.26229380813 -0.000016597072 -3678.26263905859 -0.000345250457 -3678.26263925992 -0.000000201328 -3678.26263905657 0.000000203345 -3678.26263976556 -0.000000708989 -3678.26263979458 -0.000000029016 -3678.26263979501 -0.000000000430 -3678.26263979516 -0.000000000151 -3678.26263979515 0.000000000005 -3678.26263979512 0.000000000029 -3678.26263980 18 3.666964207000e+03 -1.339773034484e+04 3.711210333039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429427. IVT= 213034 IEndB= 213034 NGot= 4160749568 MDV= 3652417154 LenX= 3652417154 LenY= 3652353209 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516223546. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.18D-14 1.45D-09 XBig12= 4.98D+02 1.05D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.18D-14 1.45D-09 XBig12= 7.17D+01 1.62D+00. 66 vectors produced by pass 2 Test12= 2.18D-14 1.45D-09 XBig12= 7.63D-01 1.83D-01. 66 vectors produced by pass 3 Test12= 2.18D-14 1.45D-09 XBig12= 2.52D-03 6.84D-03. 66 vectors produced by pass 4 Test12= 2.18D-14 1.45D-09 XBig12= 1.51D-06 1.94D-04. 30 vectors produced by pass 5 Test12= 2.18D-14 1.45D-09 XBig12= 4.49D-10 1.92D-06. 3 vectors produced by pass 6 Test12= 2.18D-14 1.45D-09 XBig12= 1.30D-13 4.04D-08. 2 vectors produced by pass 7 Test12= 2.18D-14 1.45D-09 XBig12= 6.83D-16 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 365 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.070 0.002 184.056 -7.459 -0.002 145.003 464.755 0.004 357.720 -15.672 -0.007 274.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1382.800S Sun May 7 03:50:55 2017 -100.74049 -100.73905 -100.73905 -100.73774 -100.73774 -100.72453 -100.72137 -10.02004 -10.01684 -10.01681 -10.01533 -10.01533 -9.99462 -9.99152 -9.98258 -9.96897 -9.95002 -9.94906 -9.94873 -9.21927 -9.21784 -9.21783 -9.21657 -9.21656 -9.20346 -9.20038 -7.04590 -7.04445 -7.04444 -7.04295 -7.04295 -7.03117 -7.03014 -7.02970 -7.02970 -7.02935 -7.02874 -7.02874 -7.02855 -7.02855 -7.02760 -7.02760 -7.02629 -7.01548 -7.01500 -7.01233 -7.01194 -0.89008 -0.85106 -0.84595 -0.83251 -0.81226 -0.80486 -0.79614 -0.77501 -0.76814 -0.73903 -0.69745 -0.68778 -0.67615 -0.61340 -0.58318 -0.58004 -0.55660 -0.50990 -0.49785 -0.47909 -0.46696 -0.44994 -0.43762 -0.43039 -0.42395 -0.42120 -0.41078 -0.39979 -0.39685 -0.37931 -0.36530 -0.36146 -0.36053 -0.34721 -0.33542 -0.31749 -0.31662 -0.31526 -0.31136 -0.30286 -0.29174 -0.29058 -0.28853 -0.28761 -0.28571 -0.27805 -0.26169 -0.25156 -0.24441 -0.23546 -0.10592 -0.09358 -0.08991 -0.08109 -0.07154 -0.05160 -0.03978 -0.03048 -0.02910 -0.00651 0.01411 0.04159 0.05987 0.10285 0.11242 0.13050 0.14209 0.16674 0.17123 0.17507 0.19227 0.20650 0.21325 0.22431 0.23505 0.25188 0.25734 0.26660 0.29373 0.29562 0.30657 0.30842 0.32150 0.32287 0.32590 0.33632 0.33892 0.34505 0.35071 0.35249 0.36130 0.36934 0.37558 0.37660 0.38080 0.39198 0.39841 0.40193 0.41807 0.43487 0.44698 0.45591 0.46537 0.47367 0.48341 0.48887 0.50162 0.50960 0.52460 0.54032 0.55715 0.57887 0.58697 0.58717 0.60745 0.62363 0.62973 0.63260 0.65117 0.65293 0.66294 0.67113 0.69108 0.69225 0.70515 0.70544 0.71079 0.72257 0.73466 0.74660 0.75223 0.77373 0.78539 0.80368 0.81707 0.82248 0.85469 0.88777 0.89354 0.89761 0.91919 0.92140 0.94029 0.96180 0.99993 1.01323 1.02354 1.03333 1.12449 1.12701 1.14570 1.16566 1.17999 1.21090 1.22445 1.27433 1.29468 1.41473 5.80537 5.81587 5.83588 5.84114 5.84533 5.85819 5.86229 5.86424 5.86921 5.87326 5.87774 5.88212 5.88813 5.88823 5.89061 5.89541 5.89770 5.89882 5.91428 5.95338 5.98784 8.62051 8.77893 8.78616 8.83116 8.86142 8.91856 8.94421 22.17430 22.37553 22.48521 22.50074 22.53430 22.56965 22.62172 22.62812 22.63279 22.64808 22.74843 22.76051 217.50353 217.68382 217.69023 217.74018 217.77164 217.84080 217.85881 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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H 0.047033 0.047031 -0.020186 0.061040 0.061039 0.069232 -0.038170 0.585123 0.405205 -0.322685 -0.322696 -0.304958 -0.298745 -0.083075 -0.083066 -0.107964 -0.100716 -0.186160 -0.213732 0.276277 0.264651 0.265521 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 18 19 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.047033 0.047031 -0.020186 0.061040 0.061039 0.069232 -0.038170 0.585123 0.405205 -0.322685 -0.322696 -0.304958 -0.022468 -0.083075 -0.083066 -0.107964 -0.100716 0.078491 0.051789 0.00000 6.17411424e-01 -3.67299497e-05 1.44913879e-01 2.67070450e+02 1.81908515e-03 1.84055872e+02 -7.45915407e+00 -2.16782459e-03 1.45003498e+02 -0.0031 -0.0025 -0.0006 4.9848 5.5298 5.9724 14.6361 33.3785 51.5216 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 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 14.2648 33.3772 51.5132 65.4321 74.6748 89.8043 95.2124 133.5752 185.5464 203.2620 203.8480 207.9761 212.5175 217.6515 267.5256 305.4075 311.6096 312.2787 321.1124 326.4598 331.5574 357.1780 430.3175 444.5213 516.3661 522.9208 574.6920 599.3215 614.6184 643.0691 647.1789 668.0463 735.3395 744.1693 781.1146 817.5858 817.7131 861.2078 888.9858 952.4561 1003.2662 1045.2265 1082.0656 1128.4421 1145.0284 1237.3481 1253.9662 1310.9065 1328.8680 1343.2205 1358.7401 1397.1346 1456.2668 1515.9492 1551.3932 1562.4800 1598.4506 3164.2169 3167.8886 3182.9037 22.7079 23.4515 10.6335 33.8135 29.4439 9.1821 27.1823 27.0415 14.0404 21.1657 33.2385 22.2772 8.1859 19.4585 11.1614 14.6823 27.4889 8.4097 9.4255 12.2765 25.2391 31.4326 7.1013 3.3736 11.2160 5.7299 11.1547 12.0790 10.1969 10.4816 7.7470 8.0142 4.7815 10.1721 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