Gaussian 09 GINC-KIMIK2153 CBGUSER 000000728 EM64L-G09RevD.01 13-Apr-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 249.32919999999996 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1981.inp" -scrdir="/scratch/" chk=000000728.chk nprocshared=12 mem=21GB #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 000000728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 6 7 8 9 10 7 8 12 9 13 10 14 11 15 11 16 1.8043 1.7946 1.7997 1.7937 1.7315 1.5426 1.5431 1.0962 1.541 1.0967 1.5059 1.0961 1.5054 1.096 1.3422 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 7 7 11 5 5 8 9 9 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 7 11 15 11 15 15 8 11 11 10 16 16 111.5324 108.8084 105.2328 110.6572 110.2798 110.1907 111.1994 110.9004 104.608 112.1971 108.0947 109.5144 109.628 108.185 105.7256 112.6037 109.7133 110.7388 110.0987 108.7726 105.8892 113.1816 110.7966 107.8087 116.1238 119.9803 123.8133 123.1676 117.1788 119.6305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 6 6 14 14 4 4 7 7 15 15 5 5 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 5 11 5 11 5 11 10 16 10 16 10 16 9 16 9 16 -60.9584 63.8983 -175.2461 177.7653 -57.3779 63.4777 55.5876 -179.5557 -58.7001 160.8257 -78.6844 45.1388 -76.3011 44.1888 168.012 45.9288 166.4187 -69.7581 -72.7604 165.2697 44.0363 162.2181 40.2482 -80.9852 42.1851 -79.7848 158.9817 -77.8966 105.4162 160.7877 -15.8995 37.5346 -139.1526 -133.7751 47.9818 -11.066 170.6908 111.8379 -66.4052 -177.9007 0.3013 -1.3347 176.8673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 4656 NPrTT= 21151 LenC2= 4065 LenP2D= 12663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.73D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00450 0.00795 0.01260 0.01435 0.01805 0.03102 0.03294 0.03568 0.04495 0.04915 0.05816 0.05922 0.06991 0.08095 0.09181 0.10057 0.10261 0.11747 0.13556 0.15746 0.16068 0.16902 0.17954 0.18410 0.21017 0.21847 0.24523 0.25545 0.26105 0.26582 0.27596 0.27794 0.28120 0.29877 0.31446 0.32783 0.34094 0.34113 0.34129 0.34555 0.35321 0.55491 RFO step: Lambda=-2.18984929D-06. 1 2 3 0.00171229 0.00000203 0.00000000 0.00000248 0.00000186 0.00000186 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.59224 3.54209 3.64542 3.60474 3.43099 2.89483 2.90803 2.07570 2.89475 2.08493 2.82619 2.07650 2.85017 2.08146 2.56358 2.06763 1.93780 1.86614 1.82364 1.93721 1.94938 1.94496 1.92759 1.93813 1.83028 1.95419 1.88380 1.92514 1.86320 1.91619 1.79540 1.96132 1.94648 1.97063 1.90312 1.88045 1.80504 1.96356 1.95034 1.95257 2.00900 2.10023 2.17345 2.13144 2.03947 2.11191 -1.12782 1.04174 -3.11936 3.08218 -1.03145 1.09063 0.90006 3.06961 -1.09149 2.80503 -1.37649 0.85655 -1.36230 0.73937 2.97241 0.82230 2.92398 -1.12617 -1.26907 2.92903 0.71545 2.85045 0.76536 -1.44821 0.75231 -1.33278 2.73683 -1.33138 1.84446 2.88102 -0.22632 0.66081 -2.44654 -2.34009 0.83039 -0.24187 2.92862 1.97051 -1.14218 -3.13635 -0.02484 -0.03069 3.08082 0.00000 -0.00037 0.00034 -0.00003 -0.00053 0.00007 -0.00011 0.00006 0.00008 0.00007 0.00015 0.00004 -0.00013 0.00007 0.00025 0.00007 0.00003 -0.00003 0.00001 0.00004 -0.00004 0.00000 0.00006 -0.00002 0.00004 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00012 -0.00002 -0.00005 -0.00005 0.00006 0.00002 0.00001 -0.00001 -0.00003 0.00010 0.00015 -0.00025 0.00014 -0.00009 -0.00005 0.00004 0.00004 -0.00003 0.00004 0.00004 -0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00004 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00006 -0.00002 0.00005 0.00000 0.00004 0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00005 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00053 -0.00197 0.00033 -0.00120 -0.00230 0.00000 -0.00058 0.00004 0.00041 -0.00012 0.00030 -0.00006 -0.00027 0.00006 0.00017 -0.00008 -0.00029 0.00004 0.00015 0.00040 -0.00048 0.00017 0.00083 -0.00011 0.00020 0.00012 -0.00062 -0.00044 0.00003 -0.00071 -0.00054 0.00088 0.00004 0.00013 -0.00059 0.00018 -0.00010 0.00101 0.00023 -0.00085 0.00072 -0.00003 -0.00073 0.00008 0.00019 -0.00030 0.00171 0.00227 0.00138 0.00159 0.00215 0.00127 0.00141 0.00197 0.00108 0.00029 -0.00005 0.00090 0.00019 -0.00015 0.00080 0.00000 -0.00034 0.00061 -0.00065 -0.00111 -0.00098 -0.00174 -0.00220 -0.00208 -0.00074 -0.00120 -0.00107 -0.00197 -0.00063 -0.00209 -0.00075 -0.00301 -0.00167 0.00109 0.00228 0.00109 0.00228 0.00154 0.00273 0.00168 0.00045 0.00028 -0.00095 0.00038 -0.00084 0.00175 0.00066 -0.00093 0.00029 -0.00045 0.00013 0.00015 0.00029 -0.00010 0.00012 -0.00046 0.00013 0.00032 0.00023 0.00051 -0.00014 -0.00020 0.00008 0.00004 -0.00030 0.00014 0.00000 0.00086 -0.00002 -0.00030 -0.00064 -0.00018 0.00002 -0.00066 0.00035 0.00037 -0.00001 0.00007 0.00035 0.00016 0.00007 -0.00044 -0.00017 0.00016 0.00078 -0.00086 0.00074 -0.00059 -0.00012 0.00056 0.00064 -0.00037 0.00035 0.00042 -0.00058 0.00065 0.00073 -0.00028 0.00006 0.00018 0.00076 0.00065 0.00077 0.00134 0.00053 0.00065 0.00123 -0.00059 -0.00112 -0.00059 -0.00074 -0.00127 -0.00074 0.00008 -0.00045 0.00008 0.00183 -0.00090 0.00181 -0.00092 0.00102 -0.00170 0.00061 -0.00050 0.00098 -0.00013 0.00031 -0.00080 -0.00283 -0.00168 0.00001 0.00117 -0.00016 -0.00281 0.00208 -0.00054 -0.00323 0.00029 -0.00103 0.00017 0.00056 0.00017 0.00020 0.00006 -0.00073 0.00019 0.00050 0.00015 0.00022 -0.00010 -0.00005 0.00048 -0.00044 -0.00012 0.00097 -0.00012 0.00106 0.00009 -0.00092 -0.00107 -0.00015 -0.00068 -0.00121 0.00123 0.00041 0.00012 -0.00052 0.00053 0.00006 0.00108 -0.00020 -0.00101 0.00088 0.00075 -0.00159 0.00081 -0.00040 -0.00041 0.00227 0.00290 0.00101 0.00194 0.00258 0.00068 0.00207 0.00270 0.00081 0.00035 0.00014 0.00165 0.00084 0.00062 0.00214 0.00053 0.00032 0.00183 -0.00124 -0.00223 -0.00157 -0.00248 -0.00348 -0.00282 -0.00065 -0.00165 -0.00099 -0.00015 -0.00153 -0.00028 -0.00166 -0.00199 -0.00337 0.00170 0.00178 0.00207 0.00215 0.00185 0.00193 -0.00116 -0.00123 0.00029 0.00021 3.59208 3.53928 3.64750 3.60420 3.42777 2.89512 2.90700 2.07587 2.89531 2.08510 2.82639 2.07656 2.84944 2.08164 2.56408 2.06777 1.93802 1.86604 1.82358 1.93769 1.94893 1.94484 1.92856 1.93801 1.83134 1.95428 1.88288 1.92407 1.86305 1.91551 1.79420 1.96255 1.94689 1.97075 1.90260 1.88098 1.80511 1.96464 1.95014 1.95156 2.00988 2.10098 2.17186 2.13225 2.03907 2.11149 -1.12555 1.04464 -3.11836 3.08412 -1.02888 1.09131 0.90213 3.07232 -1.09068 2.80538 -1.37635 0.85820 -1.36146 0.74000 2.97455 0.82283 2.92429 -1.12434 -1.27031 2.92680 0.71388 2.84797 0.76189 -1.45103 0.75166 -1.33442 2.73584 -1.33153 1.84293 2.88074 -0.22798 0.65882 -2.44990 -2.33839 0.83217 -0.23980 2.93077 1.97236 -1.14026 -3.13751 -0.02607 -0.03040 3.08103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000533 0.000100 0.007611 0.001713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.192004e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 6 7 8 9 10 7 8 12 9 13 10 14 11 15 11 16 1.9009 1.8744 1.9291 1.9075 1.8156 1.5319 1.5389 1.0984 1.5318 1.1033 1.4956 1.0988 1.5082 1.1015 1.3566 1.0941 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 7 7 11 5 5 8 9 9 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 7 11 15 11 15 15 8 11 11 10 16 16 111.0275 106.9221 104.4866 110.9938 111.691 111.4379 110.4427 111.0466 104.8674 111.967 107.9337 110.3023 106.7533 109.7898 102.8691 112.3753 111.5249 112.9088 109.041 107.7418 103.4214 112.5035 111.746 111.8742 115.1072 120.3342 124.5296 122.1226 116.8529 121.0034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 6 6 14 14 4 4 7 7 15 15 5 5 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 5 11 5 11 5 11 10 16 10 16 10 16 9 16 9 -64.6191 59.6871 -178.7264 176.5959 -59.0979 62.4886 51.5697 175.876 -62.5376 160.7161 -78.8669 49.0767 -78.0539 42.363 170.3066 47.1146 167.5316 -64.5249 -72.7124 167.8209 40.9923 163.3187 43.8521 -82.9766 43.1042 -76.3624 156.8089 -76.2826 105.6799 165.0703 -12.9672 37.8614 -140.1762 -134.0775 47.5781 -13.8579 167.7977 112.9021 -65.4423 -179.6997 -1.423 -1.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.32919999999996 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.321684 0.000000 4.325389 4.872420 0.000000 4.980791 3.435245 5.024436 0.000000 4.660370 6.329913 3.497750 5.210505 0.000000 1.804260 2.757188 2.736043 4.119201 4.100763 0.000000 2.770891 1.794583 3.323242 2.737142 4.600194 1.542555 0.000000 2.726125 4.146951 1.799727 4.484997 2.749888 1.543100 2.537730 0.000000 3.242308 2.751064 4.038379 1.793738 4.098946 2.559351 1.541006 3.003912 0.000000 3.350721 4.601201 2.682970 3.836872 1.731484 2.536755 2.871641 1.505886 2.505657 0.000000 3.546194 4.111816 3.619675 2.687294 2.668718 2.883814 2.543061 2.513692 1.505364 1.342178 0.000000 2.344411 2.919668 2.808298 4.893137 4.917076 1.096180 2.180194 2.179542 3.507208 3.467406 3.927874 0.000000 3.724227 2.327245 2.912492 2.773974 4.795363 2.152473 1.096717 2.778540 2.169468 3.163270 2.953956 2.480321 0.000000 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0.10988 -0.56252 0.17936 0.51191 1.40371 -0.33708 0.58097 0.85581 -0.07008 -0.13341 0.24927 0.87132 -0.34211 -1.42735 -2.55829 -0.78606 0.02542 0.71996 -1.80563 0.60797 -0.41723 -0.45519 -0.13424 -0.29419 -0.58702 0.74248 0.49078 0.51852 1.14490 0.82621 0.27369 0.29865 0.38804 -1.78505 0.57417 0.54838 -0.89573 0.34977 -1.51709 0.19991 1.37592 -1.07550 -1.71081 -1.88985 0.33593 -3.40239 0.02300 0.03878 0.00552 -0.10192 0.01614 -0.04354 0.12538 -0.13102 0.02560 0.05765 0.07057 0.00000 0.07117 -0.22852 -0.04976 0.04151 -0.11895 -0.31665 -0.07884 -0.12732 -0.14061 0.05006 -0.11327 0.03619 0.08829 0.03847 0.01337 -0.02542 -0.06507 -0.01204 -0.02685 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22403 0.97415 1.01153 1.08509 0.92720 1.80270 1.80141 1.78401 0.22717 0.22744 0.22880 0.92456 0.90608 0.68591 0.94110 0.92743 0.54190 0.74383 1.22403 0.97423 1.01114 1.08695 0.92396 1.78374 1.80114 1.80330 0.22881 0.22727 0.22718 0.68280 0.90520 0.93192 0.53940 0.90775 0.94002 0.74383 1.22402 0.97427 1.01134 1.08519 0.92907 1.80177 1.80329 1.78310 0.22728 0.22722 0.22898 0.91205 0.93104 0.67319 0.93151 0.95511 0.52240 0.74383 1.22403 0.97414 1.01145 1.08590 0.92589 1.79945 1.79027 1.79856 0.22746 0.22828 0.22760 0.88292 0.76556 0.87122 0.87107 0.68887 0.84610 0.74383 1.22403 0.97451 1.01000 1.09040 0.93032 1.78453 1.80228 1.80171 0.22816 0.22689 0.22735 0.69887 0.92262 0.91089 0.54518 0.91670 0.92949 1.17444 0.81394 0.72140 0.74272 0.87257 0.93348 0.76993 0.06970 0.23285 0.11113 1.17439 0.81399 0.71861 0.73397 0.75818 0.86831 0.96463 0.04861 0.05342 0.29286 1.17440 0.81389 0.71893 0.80872 0.90849 0.92621 0.76365 0.17963 0.14152 0.06150 1.17435 0.81400 0.72095 0.77125 0.89158 0.79702 0.92149 0.10746 0.04233 0.19125 1.17440 0.81403 0.75005 0.56195 0.82307 0.90620 0.84786 -0.09037 0.00498 0.19898 1.17438 0.81406 0.75010 0.49607 0.87793 0.93256 0.79995 -0.09494 0.13334 0.17345 0.50860 0.13716 0.50663 0.15062 0.50680 0.13968 0.50672 0.16717 0.51009 0.21868 -0.9120 0.4577 0.5432 1.1560 -106.4126 -98.6304 -99.7740 -0.3835 -1.3209 -3.5157 -4.8069 2.9752 1.8317 -0.3835 -1.3209 -3.5157 -22.0713 -5.1837 9.9053 -12.9547 0.5707 9.2730 1.0205 -8.1175 4.4590 -3.8160 -2167.9086 -1223.6125 -678.8995 5.5153 -11.9669 8.5168 -40.3500 -4.1815 -22.5418 -568.9835 -479.8349 -321.7888 -4.6246 -14.2981 0.5510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.32919999999996 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.433738 0.000000 4.480440 4.934501 0.000000 5.076188 3.525703 5.194564 0.000000 4.766487 6.476880 3.619849 5.354644 0.000000 1.900930 2.804595 2.792994 4.197039 4.169092 0.000000 2.837240 1.874394 3.369462 2.809247 4.652123 1.531879 0.000000 2.772102 4.205076 1.929073 4.588727 2.799537 1.538862 2.530587 0.000000 3.223238 2.814637 4.154319 1.907546 4.189201 2.539443 1.531838 3.006890 0.000000 3.366330 4.661906 2.812753 3.927586 1.815604 2.521305 2.845132 1.495555 2.508201 0.000000 3.547924 4.184267 3.762037 2.768931 2.761273 2.880743 2.527824 2.525284 1.508247 1.356590 0.000000 2.421713 2.935851 2.849362 4.984807 4.985846 1.098415 2.190200 2.193217 3.500962 3.466616 3.939837 0.000000 3.807306 2.406626 2.912778 2.834408 4.794801 2.145868 1.103297 2.764652 2.176376 3.112754 2.922678 2.518485 0.000000 2.853685 4.996639 2.423425 5.631345 2.890632 2.194624 3.489530 1.098834 3.951693 2.173368 3.355487 2.585177 3.802510 0.000000 3.023670 2.869368 5.079293 2.413983 4.789094 3.004074 2.193164 3.678779 1.101459 3.201286 2.173913 3.947013 3.075496 4.461215 0.000000 4.423623 5.038094 4.658333 2.921774 2.906218 3.963900 3.515379 3.516466 2.227731 2.136955 1.094142 5.031232 3.856186 4.243093 2.643884 0.000000 0.6220972 0.3999760 0.3401745 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= 153 153 153 153 153 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 4656 NPrTT= 21151 LenC2= 4046 LenP2D= 12501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.91D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2531.05500415320 -2531.06106541863 -0.006061265426 -2531.09644989005 -0.035384471429 -2531.09357022088 0.002879669170 -2531.17044173690 -0.076871516011 -2531.17431096091 -0.003869224014 -2531.17453619204 -0.000225231134 -2531.17455859004 -0.000022397996 -2531.17455948295 -0.000000892909 -2531.17492806387 -0.000368580921 -2531.17492834433 -0.000000280461 -2531.17492831681 0.000000027524 -2531.17492837098 -0.000000054174 -2531.17492837259 -0.000000001613 -2531.17492837291 -0.000000000317 -2531.17492837292 -0.000000000005 -2531.17492837292 -0.000000000004 -2531.17492837 17 2.524292347969e+03 -8.321582747880e+03 2.106735518433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138462. IVT= 98262 IEndB= 98262 NGot= 2818572288 MDV= 2735520387 LenX= 2735520387 LenY= 2735494346 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.58825517e-01 1.80074412e-01 2.13709061e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 6 6 6 6 6 6 1 1 1 1 1 0.002923589 0.007649077 0.030423043 0.029585550 0.009862515 0.003267992 -0.008369575 0.004697160 -0.040430781 0.018017349 -0.029505165 -0.017552485 -0.037382271 -0.007156380 0.004828341 -0.001263189 -0.010965881 -0.023448183 -0.024673654 -0.006771273 -0.000026580 0.005499535 -0.004538280 0.028661327 -0.016656713 0.024163878 0.015100484 0.025290147 0.015183739 0.000629764 0.006790107 -0.002045491 -0.001330440 0.000073570 0.001027013 -0.003592035 -0.004749201 -0.001531807 -0.003620790 -0.001212383 0.002378311 0.002183884 0.004960461 0.002659966 0.003294401 0.001166678 -0.005107384 0.001612061 0.040430781 0.015155366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2531.19164855758 -2531.19167626052 -0.000027702942 -2531.19167536439 0.000000896131 -2531.19167689101 -0.000001526616 -2531.19167696294 -0.000000071927 -2531.19167697525 -0.000000012310 -2531.19167697795 -0.000000002706 -2531.19167697809 -0.000000000136 -2531.19167697807 0.000000000019 -2531.19167698 9 2.523538288624e+03 -8.267284159094e+03 2.080056387706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138462. IVT= 98262 IEndB= 98262 NGot= 2818572288 MDV= 2735520387 LenX= 2735520387 LenY= 2735494346 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.733574 -100.721296 -100.719035 -100.714201 -100.710978 -10.019482 -10.017139 -10.010445 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0.00645 0.00686 0.00215 0.00670 -0.00303 -0.01800 0.00612 0.01597 -0.00063 0.01918 0.01579 0.03671 0.00263 0.02225 0.02783 -0.00367 0.00968 -0.00618 -0.00152 -0.01461 0.00317 0.00320 0.00675 0.00040 0.00422 0.00015 0.00000 -0.00006 0.00008 0.00000 -0.00146 0.00067 0.00281 0.00185 -0.00094 0.00181 0.00413 0.00017 -0.00153 0.00216 0.00002 0.00008 -0.00061 0.00004 0.00075 -0.00048 0.00055 0.00044 0.00069 -0.00092 -0.00050 -0.00019 0.00005 -0.00007 0.00066 0.00179 -0.00862 -0.00276 -0.00937 0.00523 0.01565 0.00667 -0.00595 0.00271 -0.00605 -0.01785 -0.03834 -0.01845 -0.03132 -0.07479 0.07508 -0.04941 0.03237 0.07199 0.04236 0.06447 0.09792 -0.00084 -0.00682 -0.01778 0.00468 0.03225 0.03077 0.00355 -0.00216 -0.04597 0.04070 0.00099 -0.01387 0.03044 -0.18914 -0.16087 -0.04175 0.01402 0.24270 -0.19202 0.01887 -0.72553 -0.69802 0.07173 -0.09861 -0.53694 -0.25513 0.48955 -1.54946 0.33091 1.69315 0.90445 -0.43978 0.29793 0.05312 0.01382 1.38855 -0.34279 0.56926 -0.54054 -0.03027 0.01248 0.22339 0.96528 0.59247 -1.58372 -1.62894 -1.96923 0.06159 0.80830 -1.71130 -0.74105 -0.32051 -0.37579 -0.03059 -0.19354 -0.04182 0.79783 0.44368 0.69854 1.11256 0.82612 0.31520 0.26878 0.54090 -1.60340 0.52766 0.47225 -1.00066 0.02112 -1.51578 0.21079 0.91280 -1.21155 -1.63178 -1.78554 0.40978 -3.54493 0.02204 0.02322 -0.02176 -0.09987 0.00609 0.02748 -0.12716 -0.12507 0.04366 -0.02747 0.03807 0.02616 0.08101 -0.22660 -0.00207 0.02483 -0.12382 -0.29224 -0.08888 -0.13135 -0.13857 0.04579 -0.10919 0.01121 0.08143 0.05511 0.00937 -0.02514 -0.06035 -0.01406 -0.02811 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22401 0.97442 1.01168 1.08700 0.92809 1.80253 1.80148 1.78296 0.22747 0.22770 0.22935 0.91884 0.90376 0.66656 0.95804 0.94792 0.57155 0.74385 1.22401 0.97447 1.01130 1.08920 0.92437 1.78296 1.80086 1.80328 0.22922 0.22750 0.22737 0.66829 0.89905 0.92929 0.56545 0.91955 0.95667 0.74386 1.22399 0.97456 1.01167 1.08687 0.93193 1.80170 1.80293 1.78209 0.22765 0.22759 0.22966 0.90677 0.92246 0.65238 0.95576 0.97383 0.56844 0.74385 1.22400 0.97443 1.01169 1.08765 0.92821 1.79895 1.78959 1.79839 0.22785 0.22878 0.22797 0.87235 0.75129 0.86459 0.89038 0.71797 0.87324 0.74385 1.22400 0.97481 1.01023 1.09285 0.93029 1.78291 1.80217 1.80209 0.22873 0.22716 0.22755 0.67241 0.91811 0.91283 0.56726 0.93184 0.95064 1.17454 0.81392 0.72678 0.73586 0.86699 0.93675 0.72876 0.04311 0.21394 0.15140 1.17446 0.81400 0.72149 0.73632 0.73284 0.86326 0.96234 0.08457 0.04377 0.25506 1.17452 0.81388 0.72489 0.80379 0.90298 0.92492 0.71457 0.14296 0.12178 0.10476 1.17448 0.81399 0.72583 0.77106 0.87931 0.76840 0.90481 0.09768 0.05588 0.19128 1.17451 0.81403 0.74920 0.59406 0.79130 0.89889 0.83513 -0.06878 -0.00944 0.18635 1.17441 0.81407 0.75386 0.51331 0.87241 0.93198 0.78954 -0.09667 0.14057 0.17119 0.50523 0.14519 0.50099 0.16197 0.50339 0.14914 0.50208 0.16898 0.50541 0.21680 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl C C C C C C H H H H H -0.007207 0.023310 -0.024137 -0.011170 0.000273 -0.392052 -0.388100 -0.429062 -0.382719 0.034739 -0.064686 0.349578 0.337040 0.347471 0.328933 0.277789 0.00000 -3.64387068e-01 1.63226864e-01 3.13423505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9262 0.4149 0.7966 1.2902 -107.4482 -99.0319 -100.5343 -0.1990 -1.4131 -3.6522 -5.1101 3.3062 1.8039 -0.1990 -1.4131 -3.6522 -21.9378 -4.0773 14.0554 -13.8977 1.4179 11.5840 1.8847 -9.0607 5.9138 -4.3695 -2249.4786 -1259.8793 -736.8199 13.6424 -15.5348 16.3765 -36.2918 -7.4408 -18.1332 -589.9290 -506.1707 -338.6296 -2.4122 -16.8872 2.4494 0 -2531.191677 7.312E-9 2.571E-4 -3.7992196,2.4580999,1.3411197,-0.1479459,-1.0506394,-2.7153326 C01 [X(C6H5Cl5)] -0.3643871 0.1632269 0.3134235 @ -0.000014612 0.000025451 -0.000010561 -0.000345316 -0.000135189 0.000016303 -0.000102763 0.000025922 -0.000327745 0.000020763 0.000060555 -0.000006019 0.000510308 0.000125879 -0.000095285 -0.000246868 -0.000065030 0.000088082 0.000670697 0.000322438 -0.000008671 0.000484660 0.000024928 0.000323001 -0.000192450 -0.000326757 -0.000112568 -0.001063218 -0.000230614 0.000182441 0.000450522 0.000191608 -0.000048468 -0.000000666 0.000030571 -0.000072681 -0.000123714 -0.000048233 -0.000040625 -0.000063029 0.000018529 -0.000019367 0.000001076 0.000040101 0.000083643 0.000014611 -0.000060159 0.000048519 249.32919999999996 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000000728 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 249.32919999999996 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3006.inp" -scrdir="/scratch/" chk=000000728-Freq.chk nprocshared=12 mem=21GB #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 000000728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001099 0.000266 0.008674 0.003658 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.761674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.4977858513 160 344 160 63 63 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.32919999999996 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.433737 0.000000 4.480440 4.934501 0.000000 5.076187 3.525703 5.194564 0.000000 4.766487 6.476881 3.619850 5.354644 0.000000 1.900930 2.804595 2.792994 4.197038 4.169093 0.000000 2.837240 1.874394 3.369462 2.809246 4.652124 1.531879 0.000000 2.772103 4.205076 1.929073 4.588727 2.799537 1.538862 2.530587 0.000000 3.223238 2.814637 4.154319 1.907546 4.189201 2.539443 1.531839 3.006890 0.000000 3.366330 4.661906 2.812753 3.927585 1.815605 2.521305 2.845131 1.495555 2.508201 0.000000 3.547924 4.184268 3.762037 2.768930 2.761273 2.880743 2.527824 2.525285 1.508247 1.356590 0.000000 2.421714 2.935851 2.849362 4.984807 4.985846 1.098415 2.190200 2.193217 3.500962 3.466616 3.939837 0.000000 3.807305 2.406626 2.912778 2.834408 4.794801 2.145867 1.103297 2.764652 2.176376 3.112754 2.922678 2.518484 0.000000 2.853685 4.996639 2.423425 5.631344 2.890633 2.194623 3.489530 1.098834 3.951693 2.173368 3.355487 2.585176 3.802510 0.000000 3.023669 2.869368 5.079293 2.413983 4.789094 3.004073 2.193164 3.678779 1.101458 3.201285 2.173913 3.947013 3.075495 4.461214 0.000000 4.423622 5.038094 4.658333 2.921773 2.906218 3.963899 3.515379 3.516466 2.227730 2.136955 1.094141 5.031232 3.856186 4.243093 2.643884 0.000000 C6H5Cl5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.32919999999996 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.6220972 0.3999759 0.3401745 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= 4656 NPrTT= 21151 LenC2= 4046 LenP2D= 12501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.91D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2531.08517364784 -2531.07993036610 0.005243281741 -2531.09439197936 -0.014461613257 -2531.13930998343 -0.044918004065 -2531.18974068827 -0.050430704842 -2531.19116366733 -0.001422979062 -2531.19145703041 -0.000293363077 -2531.19147502544 -0.000017995028 -2531.19147613486 -0.000001109427 -2531.19168159338 -0.000205458518 -2531.19168182432 -0.000000230943 -2531.19168175947 0.000000064858 -2531.19168185733 -0.000000097861 -2531.19168186011 -0.000000002780 -2531.19168186060 -0.000000000492 -2531.19168186059 0.000000000008 -2531.19168186059 -0.000000000004 -2531.19168186 17 2.523538170551e+03 -8.267283963494e+03 2.080056325231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138718. IVT= 98518 IEndB= 98518 NGot= 2818572288 MDV= 2735520131 LenX= 2735520131 LenY= 2735494090 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= 12880 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85045318. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.20D-14 1.96D-09 XBig12= 2.25D+02 8.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.20D-14 1.96D-09 XBig12= 4.09D+01 1.50D+00. 48 vectors produced by pass 2 Test12= 1.20D-14 1.96D-09 XBig12= 3.82D-01 7.12D-02. 48 vectors produced by pass 3 Test12= 1.20D-14 1.96D-09 XBig12= 9.54D-04 2.96D-03. 46 vectors produced by pass 4 Test12= 1.20D-14 1.96D-09 XBig12= 3.80D-07 5.14D-05. 6 vectors produced by pass 5 Test12= 1.20D-14 1.96D-09 XBig12= 3.13D-11 4.67D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.96D-09 XBig12= 5.40D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 247 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.603 5.906 99.922 -3.605 0.481 95.731 240.888 25.992 169.520 -20.160 3.936 188.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT487S 2017-04-13T03:08:19.000+02:00 -100.73358 -100.72130 -100.71903 -100.71420 -100.71098 -10.01948 -10.01714 -10.01046 -10.00973 -10.00962 -9.96588 -9.21244 -9.19987 -9.19742 -9.19289 -9.18953 -7.03847 -7.02591 -7.02444 -7.02391 -7.02343 -7.01918 -7.01567 -7.01192 -7.01167 -7.00966 -7.00926 -7.00483 -7.00445 -7.00159 -7.00130 -0.87354 -0.82672 -0.80858 -0.78255 -0.77447 -0.73944 -0.69749 -0.68315 -0.61204 -0.58825 -0.51164 -0.49596 -0.47023 -0.45826 -0.44038 -0.42471 -0.41761 -0.40438 -0.37149 -0.36451 -0.36122 -0.33466 -0.30104 -0.29530 -0.29130 -0.28603 -0.28345 -0.28174 -0.28026 -0.27328 -0.27047 -0.25686 -0.11901 -0.08297 -0.06637 -0.04736 -0.03260 -0.00886 0.07520 0.09359 0.10335 0.11030 0.11998 0.13170 0.14852 0.15514 0.16911 0.22423 0.24190 0.26282 0.27478 0.29532 0.30594 0.31166 0.32543 0.33708 0.34488 0.35133 0.36557 0.38038 0.40456 0.41117 0.44088 0.46036 0.48782 0.50091 0.52452 0.53536 0.59083 0.60154 0.62290 0.64379 0.65275 0.66492 0.67868 0.68907 0.70634 0.70864 0.71299 0.72881 0.75730 0.77445 0.79099 0.81549 0.84035 0.87106 0.90378 0.93134 0.98177 0.99506 1.03466 1.06949 1.08091 1.12548 1.16019 1.22240 1.24448 1.34258 5.83974 5.84514 5.86288 5.86504 5.87254 5.87972 5.88082 5.88972 5.89211 5.90368 5.90697 5.91343 5.92086 5.93483 5.93973 8.56606 8.65592 8.70059 8.73617 8.80331 22.29807 22.45934 22.51505 22.56819 22.57768 22.66174 217.43126 217.53005 217.58428 217.61922 217.70557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl C C C C C C H H H H H -0.007179 0.023297 -0.024161 -0.011162 0.000267 -0.392139 -0.387941 -0.428952 -0.382874 0.034680 -0.064664 0.349559 0.337016 0.347469 0.328993 0.277792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Cl C C C C C C -0.007179 0.023297 -0.024161 -0.011162 0.000267 -0.042581 -0.050925 -0.081483 -0.053881 0.034680 0.213128 0.00000 -3.59657548e-01 -1.90772750e-01 -3.03150357e-01 1.35602781e+02 5.90593461e+00 9.99218822e+01 -3.60530807e+00 4.80579323e-01 9.57311579e+01 -6.8937 0.0038 0.0042 0.0043 2.0365 6.8990 44.1899 81.6926 97.6929 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 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 44.1364 81.6870 97.6905 134.2670 137.7396 151.8387 181.6068 231.6027 275.5730 281.8682 329.9374 353.7371 469.4863 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