Gaussian 09 GINC-KIMIK2068 CBGUSER 000232984 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.9952999999999 0 1 AuxInfo=1/0/N:13,14,15,10,11,12,16,9,1,2,8,4,7,5,6,3/E:(1,2)(5,6)(9,10)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:21ClClOOO1O1O1NC3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s5s6;s3;s8;s1s9;s2s9;s10s11;s10s12;s3;s4s7s15;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8031.inp" -scrdir="/scratch/" chk=000232984.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 000232984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 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 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 1 2 3 3 4 4 5 6 7 8 9 9 10 10 11 12 13 14 15 15 15 11 12 9 15 16 21 8 8 16 10 11 12 13 14 13 14 17 18 16 19 20 1.7024 1.7024 1.381 1.4585 1.3816 0.9958 1.2177 1.2177 1.1987 1.4873 1.4071 1.4071 1.4031 1.4031 1.3955 1.3955 1.099 1.099 1.5129 1.1085 1.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 5 5 6 3 3 11 8 8 13 1 1 9 2 2 9 10 10 11 10 10 12 3 3 3 16 16 19 4 4 7 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 15 21 6 10 10 11 12 12 13 14 14 9 13 13 9 14 14 11 17 17 12 18 18 16 19 20 19 20 20 7 15 15 113.5542 112.7598 125.5742 117.2129 117.2127 119.735 119.7633 120.243 118.9057 118.9054 122.1888 119.0064 120.7871 120.2053 119.0048 120.7875 120.2065 118.5696 120.3849 121.0455 118.5686 120.3849 121.0465 103.8335 109.6818 109.5618 111.3981 111.3534 110.7825 120.9074 106.6114 132.4811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 21 21 5 5 6 6 3 3 12 12 3 3 11 11 8 8 14 14 8 8 13 13 1 1 9 9 2 2 9 9 3 3 19 19 20 20 3 3 3 3 3 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 9 15 15 15 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 11 12 16 19 20 7 15 13 14 13 14 1 13 1 13 2 14 2 14 11 17 11 17 12 18 12 18 10 17 10 17 10 18 10 18 4 7 4 7 4 7 -93.0642 92.7624 -179.3153 -60.1626 61.6418 -0.0081 179.9085 0.0739 -179.9212 179.9076 -0.0874 7.0038 -172.6001 -178.8512 1.5449 -7.0007 172.6015 178.856 -1.5418 -179.8566 0.1436 0.1383 -179.8615 179.8596 -0.1464 -0.1353 179.8587 179.5653 -0.4349 -0.8379 179.1619 -179.5731 0.4329 0.8319 -179.1621 178.7689 -1.328 60.7976 -119.2993 -63.4229 116.4801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 6555 NPrTT= 33245 LenC2= 5563 LenP2D= 18081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.32D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00537 0.00584 0.00913 0.01611 0.01924 0.01942 0.01960 0.02029 0.02058 0.02060 0.02088 0.02088 0.02108 0.02110 0.04205 0.06628 0.07380 0.09835 0.11098 0.14093 0.15517 0.15717 0.16000 0.16459 0.20135 0.22630 0.23506 0.24631 0.24896 0.25000 0.25000 0.25000 0.25002 0.25008 0.26263 0.27290 0.27915 0.30781 0.32337 0.32783 0.32890 0.33797 0.33836 0.35600 0.38624 0.41249 0.41840 0.44110 0.44753 0.45508 0.46400 0.47096 0.48635 0.48978 0.74324 0.96427 1.03920 RFO step: Lambda=-1.52186912D-06. 1 2 3 0.00151105 0.00000139 0.00000000 0.00000081 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.41588 3.41595 2.63300 2.78153 2.65139 1.88058 2.43713 2.43713 2.34336 2.80981 2.68576 2.68579 2.66513 2.66513 2.65115 2.65114 2.06417 2.06418 2.87493 2.09177 2.09205 2.01631 1.91499 2.17288 2.05514 2.05516 2.11301 2.11334 2.05349 2.06983 2.06985 2.14350 2.06953 2.08295 2.13069 2.06963 2.08285 2.13068 2.05396 2.09632 2.13290 2.05397 2.09631 2.13291 1.87787 1.93555 1.93461 1.90645 1.90572 1.90319 2.16305 1.88164 2.23849 -1.61803 1.61329 -3.13838 -1.05439 1.06224 -0.00198 3.13945 -0.00057 -3.14074 3.14054 0.00037 0.09326 -3.04189 -3.13507 0.01296 -0.09293 3.04200 3.13542 -0.01284 -3.14077 0.00173 -0.00066 -3.14134 3.14089 -0.00179 0.00078 3.14128 -3.14156 -0.00089 -0.00646 3.13421 3.14109 0.00061 0.00621 -3.13426 3.13151 -0.01025 1.02907 -2.11270 -1.05077 2.09065 -0.00018 -0.00017 -0.00025 0.00026 0.00004 -0.00004 -0.00018 -0.00018 -0.00001 -0.00010 0.00021 0.00021 -0.00002 -0.00002 0.00002 0.00002 0.00005 0.00005 0.00019 -0.00006 -0.00007 0.00031 0.00010 0.00029 -0.00014 -0.00014 -0.00002 -0.00002 0.00004 0.00003 0.00003 -0.00005 0.00007 0.00005 -0.00012 0.00007 0.00005 -0.00012 0.00013 -0.00004 -0.00008 0.00012 -0.00004 -0.00008 0.00007 -0.00005 -0.00005 -0.00001 0.00002 0.00002 0.00017 -0.00010 -0.00008 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00005 0.00001 0.00002 -0.00002 -0.00045 -0.00045 0.00020 0.00031 0.00016 -0.00005 -0.00020 -0.00020 -0.00001 0.00069 0.00010 0.00010 -0.00010 -0.00010 0.00013 0.00013 0.00002 0.00002 0.00010 -0.00007 -0.00006 0.00013 -0.00006 0.00004 -0.00002 -0.00002 -0.00018 -0.00018 0.00037 -0.00002 -0.00002 0.00005 0.00019 0.00014 -0.00033 0.00019 0.00014 -0.00034 0.00013 0.00000 -0.00013 0.00013 0.00000 -0.00013 0.00008 0.00012 0.00009 -0.00016 -0.00015 0.00001 0.00028 -0.00021 -0.00007 0.00009 -0.00008 0.00011 0.00003 0.00019 0.00016 -0.00031 -0.00018 -0.00023 0.00023 0.00019 -0.00027 -0.00019 -0.00012 -0.00004 0.00027 0.00019 0.00013 0.00005 -0.00011 -0.00003 -0.00006 0.00002 0.00011 0.00002 0.00006 -0.00002 0.00013 0.00005 0.00005 -0.00003 -0.00014 -0.00005 -0.00006 0.00003 0.00013 -0.00037 0.00003 -0.00047 0.00020 -0.00030 -0.00056 -0.00054 -0.00086 0.00046 -0.00024 -0.00008 -0.00033 -0.00032 -0.00018 -0.00106 0.00035 0.00034 0.00005 0.00005 -0.00014 -0.00015 0.00015 0.00015 0.00043 -0.00012 -0.00018 0.00118 0.00081 0.00097 -0.00048 -0.00049 -0.00001 0.00003 -0.00006 0.00027 0.00027 -0.00054 0.00008 0.00011 -0.00019 0.00006 0.00011 -0.00017 0.00049 -0.00013 -0.00036 0.00048 -0.00013 -0.00035 -0.00003 -0.00063 -0.00044 0.00029 0.00045 0.00038 0.00035 -0.00028 -0.00008 -0.00044 0.00014 -0.00091 -0.00094 -0.00118 0.00047 0.00030 0.00078 0.00072 -0.00073 -0.00079 0.00097 0.00065 0.00042 0.00010 -0.00099 -0.00065 -0.00044 -0.00009 0.00015 -0.00015 0.00022 -0.00009 -0.00015 0.00016 -0.00021 0.00009 -0.00048 -0.00017 -0.00015 0.00016 0.00050 0.00018 0.00015 -0.00017 0.00203 0.00185 0.00264 0.00246 0.00173 0.00155 -0.00101 -0.00100 -0.00066 0.00078 -0.00007 -0.00013 -0.00053 -0.00053 -0.00020 -0.00038 0.00045 0.00045 -0.00005 -0.00005 -0.00002 -0.00002 0.00017 0.00017 0.00053 -0.00019 -0.00024 0.00131 0.00075 0.00101 -0.00050 -0.00050 -0.00019 -0.00015 0.00031 0.00025 0.00025 -0.00050 0.00027 0.00025 -0.00052 0.00026 0.00025 -0.00051 0.00061 -0.00013 -0.00049 0.00061 -0.00012 -0.00048 0.00004 -0.00051 -0.00035 0.00013 0.00030 0.00039 0.00064 -0.00049 -0.00015 -0.00035 0.00005 -0.00080 -0.00090 -0.00099 0.00063 -0.00001 0.00060 0.00049 -0.00049 -0.00060 0.00071 0.00046 0.00030 0.00005 -0.00072 -0.00046 -0.00031 -0.00005 0.00005 -0.00018 0.00016 -0.00007 -0.00004 0.00018 -0.00015 0.00007 -0.00035 -0.00012 -0.00010 0.00013 0.00036 0.00013 0.00009 -0.00013 0.00216 0.00148 0.00267 0.00199 0.00193 0.00125 3.41486 3.41496 2.63234 2.78231 2.65132 1.88045 2.43661 2.43661 2.34316 2.80944 2.68622 2.68623 2.66508 2.66508 2.65113 2.65112 2.06434 2.06435 2.87546 2.09157 2.09181 2.01762 1.91574 2.17389 2.05464 2.05466 2.11283 2.11319 2.05380 2.07008 2.07010 2.14300 2.06980 2.08320 2.13017 2.06989 2.08311 2.13017 2.05458 2.09620 2.13241 2.05457 2.09618 2.13243 1.87791 1.93504 1.93425 1.90658 1.90602 1.90359 2.16369 1.88116 2.23834 -1.61837 1.61334 -3.13918 -1.05530 1.06125 -0.00135 3.13944 0.00003 -3.14025 3.14005 -0.00023 0.09397 -3.04143 -3.13477 0.01301 -0.09365 3.04154 3.13511 -0.01289 -3.14073 0.00155 -0.00050 -3.14141 3.14085 -0.00161 0.00062 3.14135 3.14128 -0.00102 -0.00656 3.13433 3.14145 0.00074 0.00631 -3.13440 3.13367 -0.00877 1.03173 -2.11071 -1.04884 2.09190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000093 0.005767 0.001511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.569188e-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 1 2 3 3 4 4 5 6 7 8 9 9 10 10 11 12 13 14 15 15 15 11 12 9 15 16 21 8 8 16 10 11 12 13 14 13 14 17 18 16 19 20 1.8076 1.8076 1.3933 1.4719 1.4031 0.9952 1.2897 1.2897 1.2401 1.4869 1.4212 1.4213 1.4103 1.4103 1.4029 1.4029 1.0923 1.0923 1.5213 1.1069 1.1071 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0002|-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 9 16 5 5 6 3 3 11 8 8 13 1 1 9 2 2 9 10 10 11 10 10 12 3 3 3 16 16 19 4 4 7 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 15 21 6 10 10 11 12 12 13 14 14 9 13 13 9 14 14 11 17 17 12 18 18 16 19 20 19 20 20 7 15 15 115.5261 109.7207 124.4969 117.751 117.752 121.0668 121.0856 117.6565 118.5925 118.5939 122.8136 118.5753 119.3443 122.0794 118.5811 119.3386 122.0792 117.6835 120.1106 122.2059 117.6836 120.1095 122.2069 107.5937 110.8986 110.8448 109.2315 109.1895 109.0449 123.9338 107.8102 128.256 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 15 15 9 9 9 21 21 5 5 6 6 3 3 12 12 3 3 11 11 8 8 14 14 8 8 13 13 1 1 9 9 2 2 9 9 3 3 19 19 20 3 3 3 3 3 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 9 9 15 15 15 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 11 12 16 19 20 7 15 13 14 13 14 1 13 1 13 2 14 2 14 11 17 11 17 12 18 12 18 10 17 10 17 10 18 10 18 4 7 4 7 4 -92.7061 92.4345 -179.8162 -60.4123 60.8621 -0.1133 179.8773 -0.0325 -179.9514 179.9399 0.021 5.3435 -174.2873 -179.6263 0.7428 -5.3244 174.2935 179.6465 -0.7356 -179.953 0.0991 -0.0377 -179.9856 179.9598 -0.1027 0.0445 179.982 180.002 -0.0513 -0.3699 179.5768 179.9712 0.0351 0.3561 -179.5801 179.4226 -0.5874 58.9611 -121.0489 -60.2048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9952999999999 AuxInfo=1/0/N:13,14,15,10,11,12,16,9,1,2,8,4,7,5,6,3/E:(1,2)(5,6)(9,10)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:21ClClOOO1O1O1NC3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s5s6;s3;s8;s1s9;s2s9;s10s11;s10s12;s3;s4s7s15;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354863 0.000000 2.936494 2.937094 0.000000 5.269745 5.216735 3.549612 0.000000 5.246041 6.254470 6.287496 9.369987 0.000000 6.254464 5.246047 6.287620 9.357911 2.165765 0.000000 4.758945 4.749706 2.723798 2.246574 8.980921 8.978960 0.000000 5.185673 5.185679 5.636944 8.756416 1.217661 1.217662 8.358072 0.000000 2.683541 2.683543 1.381032 4.682632 4.938897 4.938898 4.104489 4.261886 0.000000 3.986592 3.986595 4.150455 7.309363 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-0.00443 -0.11243 0.93175 0.00295 1.00010 -0.23632 -0.09257 0.29500 0.05299 0.11981 0.23941 0.01256 -0.01045 0.66774 -0.51613 -0.01968 0.01142 0.00139 -0.05367 0.13706 -0.00406 0.00471 -0.00015 -0.17318 -0.28393 0.22711 0.33953 -0.01246 -0.08311 0.04414 0.45477 -0.00501 0.53719 0.15751 -0.02793 0.00380 0.01647 -0.11957 0.11917 -0.11070 0.00403 0.02971 -0.00013 -0.08008 -0.14452 0.03470 -0.00086 -0.04282 -0.18686 0.00715 0.13170 -0.11039 0.02821 -0.02204 0.15456 0.00091 -0.00103 -0.00534 -0.28466 -0.00182 -0.30316 0.04649 0.12927 -0.71950 0.23985 -0.00214 0.39646 -1.71499 0.02802 -0.27115 0.11338 -0.82032 -0.00706 -0.03892 0.48177 -0.01584 -0.41374 0.03776 -0.28731 0.26692 0.02308 -0.16266 -0.01295 0.01081 -0.67188 0.21352 -0.10367 0.22370 -0.00224 0.27398 0.17816 -0.00022 0.00013 0.00771 -0.00194 -0.00016 0.00026 -0.03196 -0.01146 -0.00084 -0.01083 0.00202 0.01639 -0.00014 -0.08015 0.01755 0.00026 0.00403 -0.00092 -0.00594 0.00105 0.01188 0.00673 -0.00002 -0.00245 -0.00017 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22403 0.97462 1.00940 1.09389 0.91931 1.79864 1.78790 1.80221 0.22683 0.22784 0.22724 0.88044 0.74274 0.91792 0.81668 0.59679 0.93868 0.74382 1.22403 0.97462 1.00940 1.09386 0.91945 1.79852 1.78803 1.80220 0.22684 0.22783 0.22724 0.87889 0.74440 0.91781 0.81413 0.59944 0.93859 1.13229 0.85939 0.94140 0.91619 0.97342 1.38926 1.08538 0.16533 0.44958 0.32521 1.13231 0.85946 0.94990 0.87561 1.01345 1.26696 1.18560 0.22286 0.51812 0.39871 1.13260 0.85892 0.98339 0.90443 1.28440 1.01911 1.04590 0.37356 0.21835 0.35055 1.13260 0.85892 0.98339 0.90443 1.28677 1.01658 1.04608 0.37496 0.21685 0.35066 1.13249 0.85918 0.98116 0.82342 1.26738 1.01003 1.12556 0.38389 0.34854 0.22493 1.15949 0.83052 0.90138 0.55625 1.03023 0.96898 0.98614 0.19252 0.05172 0.29140 1.17434 0.81385 0.76827 0.23304 0.79595 0.93637 0.83281 -0.02038 -0.31012 0.16029 1.17436 0.81396 0.76844 0.36205 0.78421 0.95413 0.84950 -0.03993 -0.31790 0.22453 1.17430 0.81389 0.74501 0.67361 0.93174 0.84297 0.84943 0.05144 -0.05412 0.26629 1.17430 0.81389 0.74497 0.67365 0.93099 0.84372 0.84944 0.05089 -0.05368 0.26638 1.17432 0.81401 0.75028 0.55320 0.91364 0.95268 0.76797 0.13005 0.15510 0.19727 1.17432 0.81401 0.75027 0.55317 0.91320 0.95313 0.76796 0.12993 0.15517 0.19727 1.17437 0.81408 0.74882 0.65354 0.81611 0.99589 0.79887 0.06704 0.19876 0.08369 1.17458 0.81402 0.81231 0.19141 0.89776 0.73322 0.83883 0.11435 0.16551 0.08476 0.49935 0.19350 0.49935 0.19349 0.50532 0.23241 0.50537 0.23238 0.46880 0.14218 3.3205 -0.0183 -2.5710 4.1995 -114.8329 -102.5239 -107.5959 -0.2474 -11.5438 -0.1099 -6.5153 5.7937 0.7217 -0.2474 -11.5438 -0.1099 191.5381 -0.1749 -1.8672 -0.9913 -1.1687 -35.7926 -32.9556 -0.0703 -0.7883 -0.3558 -4528.5553 -1421.3809 -246.3008 -9.1653 -247.5920 1.1373 0.3540 35.2550 0.4525 -1050.2851 -884.2294 -287.0304 -0.5939 4.4181 0.6765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9952999999999 AuxInfo=1/0/N:13,14,15,10,11,12,16,9,1,2,8,4,7,5,6,3/E:(1,2)(5,6)(9,10)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:21ClClOOO1O1O1NC3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s5s6;s3;s8;s1s9;s2s9;s10s11;s10s12;s3;s4s7s15;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555045 0.000000 3.033280 3.033865 0.000000 5.400656 5.377234 3.638582 0.000000 5.333002 6.412552 6.392935 9.520224 0.000000 6.412587 5.332973 6.393064 9.514648 2.282662 0.000000 4.857397 4.860546 2.767597 2.334266 9.127003 9.127713 0.000000 5.267145 5.267112 5.689895 8.863074 1.289675 1.289676 8.455562 0.000000 2.782981 2.783111 1.393323 4.779647 5.031865 5.031902 4.160781 4.300214 0.000000 4.079840 4.079824 4.203479 7.422961 2.379052 2.379067 6.969880 1.486890 2.813327 0.000000 1.807603 4.096134 2.450521 5.591157 4.165771 4.785978 5.043346 3.766316 1.421245 2.407421 0.000000 4.096042 1.807644 2.450760 5.581106 4.785962 4.165818 5.044614 3.766325 1.421258 2.407419 2.432102 0.000000 2.778694 4.634553 3.739775 6.892043 2.764053 3.646021 6.415815 2.491388 2.471040 1.410327 1.402927 2.826951 0.000000 4.634512 2.778648 3.739936 6.883696 3.646022 2.764104 6.416834 2.491405 2.471047 1.410326 2.826951 1.402923 2.476646 0.000000 3.587398 3.583396 1.471922 2.364070 7.217328 7.216419 2.487657 6.534113 2.423928 5.077001 3.319970 3.317914 4.592771 4.591218 0.000000 4.499367 4.491356 2.415530 1.403057 8.632025 8.630256 1.240051 7.957752 3.707091 6.480355 4.592023 4.588469 5.943060 5.940241 1.521347 0.000000 2.943897 5.726620 4.635970 7.641524 2.424734 3.974155 7.197069 2.694146 3.469507 2.174359 2.189707 3.918977 1.092313 3.456906 5.427032 6.735681 0.000000 5.726583 2.943806 4.636210 7.628349 3.974161 2.424783 7.198676 2.694157 3.469524 2.174349 3.918980 2.189717 3.456901 1.092317 5.424752 6.731341 4.343386 0.000000 4.418659 3.080584 2.134058 2.607041 7.304468 7.016399 3.183201 6.495659 2.730069 5.098168 3.798300 3.167399 4.885062 4.403196 1.106915 2.156184 5.799317 5.077720 0.000000 3.085647 4.417848 2.133503 2.616471 7.021907 7.308402 3.176713 6.500342 2.732576 5.102541 3.172375 3.799884 4.408605 4.887795 1.107065 2.155755 5.083765 5.801506 1.802938 0.000000 6.126017 6.104541 4.379084 0.995160 10.436141 10.430864 2.432841 9.780418 5.616047 8.324452 6.434199 6.425118 7.770437 7.762742 3.247730 1.975149 8.507805 8.495507 3.528270 3.534200 0.000000 0.6912247 0.2316466 0.1817999 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= 176 176 176 176 176 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6555 NPrTT= 33245 LenC2= 5529 LenP2D= 17896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.85D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1657.26478435732 -1657.20256356128 0.062220796035 -1657.56864039895 -0.366076837669 -1657.37507081669 0.193569582260 -1657.61890952683 -0.243838710140 -1657.66098566470 -0.042076137870 -1657.66270246543 -0.001716800727 -1657.66297422251 -0.000271757083 -1657.66298842046 -0.000014197948 -1657.66299208044 -0.000003659979 -1657.66299489976 -0.000002819318 -1657.66307006121 -0.000075161455 -1657.66307031999 -0.000000258779 -1657.66307020506 0.000000114928 -1657.66307034599 -0.000000140930 -1657.66307036172 -0.000000015733 -1657.66307036289 -0.000000001169 -1657.66307036308 -0.000000000185 -1657.66307036308 -0.000000000006 -1657.66307036310 -0.000000000020 -1657.66307036 20 1.653239500403e+03 -6.524338316330e+03 1.908555870043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 402653184 MDV= 251296437 LenX= 251296437 LenY= 251261400 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30639948e+00 -7.19069750e-03 -1.01149923e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.024449361 0.044607828 0.002506485 0.024727062 -0.044458900 0.002768472 0.000440334 0.000011519 0.005762275 0.010754915 -0.000705074 -0.026943250 -0.043899272 0.087374624 -0.004127266 -0.043337758 -0.087676268 -0.003678907 0.010145599 0.001172943 0.069711907 0.073234395 0.000252784 0.006604507 0.000292198 0.000120296 0.004916212 0.010396788 0.000031249 0.001390258 -0.022950987 -0.033468414 -0.001852778 -0.023108103 0.033309201 -0.002038729 -0.010493844 0.009152480 -0.001636377 -0.010430295 -0.009215741 -0.001599008 -0.002809550 0.000179810 0.007662988 -0.004409075 -0.000869820 -0.057990329 0.000828379 -0.004002574 -0.000084918 0.000801711 0.004006827 -0.000106095 0.004480164 0.002502552 -0.001914294 0.004380071 -0.002484276 -0.002084567 -0.003492093 0.000158955 0.002733413 0.087676268 0.026119714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1657.69125414958 -1657.69158487184 -0.000330722254 -1657.69158452509 0.000000346749 -1657.69158523513 -0.000000710043 -1657.69158545100 -0.000000215867 -1657.69170286327 -0.000117412269 -1657.69169026682 0.000012596444 -1657.69170284684 -0.000012580015 -1657.69170323141 -0.000000384567 -1657.69170359454 -0.000000363132 -1657.69170360058 -0.000000006039 -1657.69170360065 -0.000000000074 -1657.69170360067 -0.000000000021 -1657.69170360066 0.000000000012 -1657.69170360 14 1.652012957820e+03 -6.465166575819e+03 1.879794585904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 402653184 MDV= 251296437 LenX= 251296437 LenY= 251261400 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.06795 -0.00113 -0.00018 -0.00265 -0.02561 0.00013 -0.04058 -0.00210 0.00041 -0.00039 0.07964 0.00052 -0.04464 0.00923 0.00384 -0.00026 0.00025 0.00000 0.00058 0.00082 -0.01165 -0.00009 0.00090 0.02716 -0.01950 -0.00015 -0.07002 -0.04518 -0.02205 0.00004 0.84117 1.01170 -0.25578 -0.11113 0.38207 -0.14670 0.15565 -0.02852 0.00484 -0.74556 0.08488 -0.36336 -0.00320 -0.00565 -0.08319 -0.11925 -0.09025 0.05871 0.00167 0.00010 -0.25658 0.22542 0.01260 0.21106 -0.00176 -0.24035 -0.00089 -0.01966 0.36736 -0.74499 0.03054 -0.10836 -0.10489 0.00858 -0.20923 0.11737 -0.06829 0.00250 0.14116 0.00015 -0.06568 -0.05111 0.10310 -0.00113 -0.01667 -0.13294 0.00071 -0.15664 0.24516 0.01173 0.04142 -0.00005 0.13767 -0.00024 -0.00166 -0.25540 0.00074 -0.44549 0.11177 0.04062 -0.69812 0.17540 -0.00100 0.33579 -1.55107 -0.01645 0.18169 -1.08222 -0.08390 -0.00477 0.18338 -0.43404 -0.05727 0.29027 -0.00046 -0.47255 0.32108 0.01252 -0.15004 -0.00636 0.00453 -0.73476 0.07567 -0.14831 -0.05771 0.20117 0.27868 0.19135 0.00009 0.00259 0.01068 -0.00357 -0.00013 -0.02830 -0.00024 -0.01191 -0.00033 -0.01118 0.00111 0.01432 0.00001 -0.08338 0.01915 0.00014 0.00318 -0.00056 -0.01094 0.00372 0.00944 0.00801 0.00002 -0.00253 -0.00007 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97497 1.00979 1.09546 0.92449 1.79840 1.78622 1.80243 0.22727 0.22849 0.22756 0.87206 0.71460 0.91678 0.84927 0.62624 0.95880 0.74385 1.22399 0.97497 1.00979 1.09544 0.92455 1.79835 1.78628 1.80242 0.22727 0.22848 0.22756 0.87144 0.71541 0.91660 0.84840 0.62742 0.95858 1.13232 0.85939 0.94284 0.91525 0.95952 1.38940 1.08601 0.16875 0.44962 0.33283 1.13237 0.85939 0.95388 0.88845 1.01525 1.26941 1.16063 0.22836 0.51668 0.39383 1.13277 0.85880 0.99329 0.92931 1.26840 0.97566 1.03882 0.39262 0.23518 0.36661 1.13277 0.85880 0.99329 0.92931 1.26943 0.97437 1.03907 0.39318 0.23449 0.36674 1.13258 0.85910 0.98457 0.84716 1.27726 1.00368 1.08425 0.40308 0.36122 0.23185 1.15966 0.83047 0.89502 0.64391 1.00150 0.94374 0.96419 0.17913 0.05133 0.31013 1.17438 0.81391 0.76816 0.26831 0.79466 0.92502 0.82431 -0.01175 -0.30482 0.16754 1.17439 0.81400 0.76904 0.36408 0.77510 0.95162 0.84820 -0.06606 -0.29714 0.22354 1.17445 0.81390 0.74132 0.71869 0.91125 0.80277 0.83663 0.03449 -0.05982 0.26173 1.17445 0.81390 0.74131 0.71863 0.91089 0.80317 0.83660 0.03448 -0.05983 0.26170 1.17434 0.81402 0.75346 0.55432 0.91083 0.95356 0.76313 0.12594 0.15192 0.19527 1.17434 0.81402 0.75345 0.55433 0.91062 0.95380 0.76310 0.12585 0.15199 0.19528 1.17436 0.81412 0.74772 0.64663 0.81262 0.99659 0.79759 0.06574 0.18965 0.08999 1.17466 0.81404 0.81215 0.21422 0.88650 0.71947 0.82447 0.12103 0.17614 0.06893 0.49988 0.18398 0.49988 0.18399 0.50523 0.23237 0.50522 0.23242 0.47006 0.13716 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O O O O N C C C C C C C C H H H H H 0.019342 0.019199 -0.235929 -0.418247 -0.191458 -0.191464 -0.184746 0.020922 0.580268 0.443224 -0.235422 -0.235284 -0.396784 -0.396796 -0.335017 0.188386 0.316137 0.316132 0.262403 0.262360 0.392775 0.00000 1.37195969e+00 -6.55605221e-03 -1.06638718e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4872 -0.0167 -2.7105 4.4167 -115.5537 -103.8175 -108.2743 -0.1356 -12.6596 -0.0767 -6.3386 5.3977 0.9409 -0.1356 -12.6596 -0.0767 209.5750 -0.0753 -4.8125 -1.7602 -0.5294 -40.0987 -31.5099 -0.0145 -2.0857 -0.3157 -4713.7378 -1516.1348 -261.0907 -4.4804 -282.5867 0.2554 1.2788 36.7784 1.4078 -1090.7255 -917.2765 -306.6190 -0.5017 4.4796 0.2842 0 -1657.6917036 5.855E-9 1.656E-4 -4.7125717,4.0130312,0.6995406,-0.1008513,-9.4120804,-0.057031 C01 [X(C8H5Cl2N1O5)] 1.3719597 -0.0065561 -1.0663872 @ -0.000093186 -0.000149686 -0.000015952 -0.000089591 0.000145301 -0.000015625 -0.000515584 -0.000007389 -0.000027280 0.000000752 0.000049370 -0.000005908 0.000241904 -0.000077615 -0.000008729 0.000241418 0.000078109 -0.000008685 -0.000105979 0.000025886 0.000024997 -0.000387051 -0.000000035 0.000047962 0.000290086 0.000002405 0.000131668 -0.000239135 0.000001405 -0.000065790 0.000085450 0.000521877 0.000021327 0.000078780 -0.000510747 0.000022912 0.000055953 -0.000255142 0.000020297 0.000056977 0.000253160 0.000019580 0.000134043 0.000067866 -0.000299953 0.000315676 -0.000107297 0.000101107 -0.000005987 0.000050277 -0.000007041 -0.000005712 -0.000049917 -0.000005861 -0.000009406 0.000021837 0.000081267 -0.000022781 -0.000055058 0.000051578 -0.000026625 -0.000004606 -0.000061871 260.9952999999999 AuxInfo=1/0/N:13,14,15,10,11,12,16,9,1,2,8,4,7,5,6,3/E:(1,2)(5,6)(9,10)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:21ClClOOO1O1O1NC3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s5s6;s3;s8;s1s9;s2s9;s10s11;s10s12;s3;s4s7s15;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000232984 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H5Cl2NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.9952999999999 0 1 AuxInfo=1/0/N:13,14,15,10,11,12,16,9,1,2,8,4,7,5,6,3/E:(1,2)(5,6)(9,10)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:21ClClOOO1O1O1NC3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s5s6;s3;s8;s1s9;s2s9;s10s11;s10s12;s3;s4s7s15;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24884.inp" -scrdir="/scratch/" chk=000232984-Freq.chk nprocshared=4 mem=7GB #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 000232984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 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 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| 0.000535 0.000167 0.024835 0.007672 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.569658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1275.6673751151 186 428 186 67 67 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 21 21 21 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 0 260.9952999999999 AuxInfo=1/0/N:13,14,15,10,11,12,16,9,1,2,8,4,7,5,6,3/E:(1,2)(5,6)(9,10)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:21ClClOOO1O1O1NC3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s5s6;s3;s8;s1s9;s2s9;s10s11;s10s12;s3;s4s7s15;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555044 0.000000 3.033280 3.033864 0.000000 5.400656 5.377234 3.638583 0.000000 5.333002 6.412552 6.392935 9.520224 0.000000 6.412586 5.332973 6.393063 9.514648 2.282661 0.000000 4.857397 4.860546 2.767598 2.334267 9.127003 9.127712 0.000000 5.267146 5.267112 5.689895 8.863075 1.289675 1.289675 8.455562 0.000000 2.782981 2.783110 1.393323 4.779648 5.031865 5.031901 4.160781 4.300214 0.000000 4.079840 4.079825 4.203479 7.422962 2.379052 2.379066 6.969880 1.486890 2.813327 0.000000 1.807603 4.096133 2.450521 5.591157 4.165771 4.785977 5.043346 3.766317 1.421245 2.407421 0.000000 4.096042 1.807644 2.450759 5.581106 4.785963 4.165818 5.044613 3.766325 1.421258 2.407419 2.432101 0.000000 2.778694 4.634553 3.739774 6.892044 2.764053 3.646020 6.415814 2.491388 2.471040 1.410327 1.402927 2.826951 0.000000 4.634511 2.778648 3.739936 6.883696 3.646023 2.764104 6.416833 2.491406 2.471046 1.410326 2.826950 1.402923 2.476645 0.000000 3.587397 3.583396 1.471923 2.364070 7.217329 7.216419 2.487657 6.534114 2.423928 5.077001 3.319970 3.317914 4.592771 4.591217 0.000000 4.499367 4.491356 2.415530 1.403057 8.632026 8.630256 1.240052 7.957753 3.707092 6.480356 4.592024 4.588469 5.943060 5.940241 1.521347 0.000000 2.943897 5.726620 4.635969 7.641524 2.424734 3.974155 7.197069 2.694147 3.469506 2.174358 2.189707 3.918977 1.092313 3.456905 5.427031 6.735681 0.000000 5.726583 2.943806 4.636210 7.628350 3.974162 2.424783 7.198676 2.694157 3.469524 2.174350 3.918980 2.189718 3.456901 1.092318 5.424753 6.731342 4.343386 0.000000 4.418659 3.080583 2.134058 2.607042 7.304468 7.016398 3.183201 6.495660 2.730069 5.098169 3.798299 3.167398 4.885062 4.403195 1.106915 2.156184 5.799317 5.077720 0.000000 3.085646 4.417848 2.133503 2.616471 7.021908 7.308402 3.176713 6.500343 2.732576 5.102541 3.172375 3.799884 4.408605 4.887795 1.107064 2.155755 5.083765 5.801506 1.802939 0.000000 6.126016 6.104541 4.379084 0.995159 10.436141 10.430863 2.432842 9.780418 5.616047 8.324452 6.434199 6.425117 7.770436 7.762741 3.247729 1.975148 8.507804 8.495507 3.528270 3.534200 0.000000 C8H5Cl2NO5 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 0 260.9952999999999 AuxInfo=1/0/N:13,14,15,10,11,12,16,9,1,2,8,4,7,5,6,3/E:(1,2)(5,6)(9,10)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:21ClClOOO1O1O1NC3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s5s6;s3;s8;s1s9;s2s9;s10s11;s10s12;s3;s4s7s15;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6912249 0.2316466 0.1817999 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= 6555 NPrTT= 33245 LenC2= 5529 LenP2D= 17896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.85D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1657.28078668817 -1656.62675454667 0.654032141502 -1654.52231784114 2.104436705526 -1657.42824077346 -2.905922932316 -1657.65304850280 -0.224807729338 -1657.64546364180 0.007584860995 -1657.68544268263 -0.039979040825 -1657.69122902272 -0.005786340092 -1657.69151686126 -0.000287838542 -1657.69158539943 -0.000068538173 -1657.69158699410 -0.000001594665 -1657.69158900644 -0.000002012343 -1657.69159200565 -0.000002999210 -1657.69159332094 -0.000001315285 -1657.69170474208 -0.000111421144 -1657.69170496563 -0.000000223545 -1657.69170479540 0.000000170224 -1657.69170503105 -0.000000235644 -1657.69170504335 -0.000000012300 -1657.69170504462 -0.000000001272 -1657.69170504528 -0.000000000667 -1657.69170504540 -0.000000000112 -1657.69170504539 0.000000000009 -1657.69170505 23 1.652012954030e+03 -6.465166633020e+03 1.879794598829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626556. IVT= 124912 IEndB= 124912 NGot= 939524096 MDV= 788167049 LenX= 788167049 LenY= 788132012 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= 17391 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154508241. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.21D-14 1.52D-09 XBig12= 4.76D+02 1.41D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.21D-14 1.52D-09 XBig12= 7.24D+02 9.65D+00. 63 vectors produced by pass 2 Test12= 1.21D-14 1.52D-09 XBig12= 1.66D+00 2.21D-01. 63 vectors produced by pass 3 Test12= 1.21D-14 1.52D-09 XBig12= 3.41D-03 7.96D-03. 61 vectors produced by pass 4 Test12= 1.21D-14 1.52D-09 XBig12= 1.01D-06 1.65D-04. 21 vectors produced by pass 5 Test12= 1.21D-14 1.52D-09 XBig12= 3.96D-10 2.34D-06. 3 vectors produced by pass 6 Test12= 1.21D-14 1.52D-09 XBig12= 1.31D-13 9.96D-08. 1 vectors produced by pass 7 Test12= 1.21D-14 1.52D-09 XBig12= 3.09D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 338 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.208 0.029 147.692 6.346 -0.052 68.130 352.634 0.090 357.806 25.732 -0.261 129.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1001.500S 2017-12-15T01:39:51.000+01:00 -100.74217 -100.74211 -18.83548 -18.82932 -18.82199 -18.82198 -18.79470 -14.23358 -10.06640 -10.02983 -10.01674 -10.01671 -10.00811 -10.00404 -9.97149 -9.97147 -9.22091 -9.22084 -7.04716 -7.04710 -7.03291 -7.03285 -7.03210 -7.03203 -1.13214 -1.04421 -1.01461 -0.97727 -0.96542 -0.86804 -0.83189 -0.80838 -0.75784 -0.72373 -0.71769 -0.66476 -0.60059 -0.59110 -0.56096 -0.52500 -0.50761 -0.50735 -0.49111 -0.47899 -0.46737 -0.45388 -0.44787 -0.43795 -0.43565 -0.42845 -0.40935 -0.39249 -0.37929 -0.36894 -0.35197 -0.34950 -0.31863 -0.30727 -0.30203 -0.30106 -0.28943 -0.27767 -0.27303 -0.26609 -0.26310 -0.25925 -0.25900 -0.16042 -0.09504 -0.07775 -0.07498 -0.07472 -0.02667 0.00133 0.03369 0.04436 0.04845 0.08397 0.10572 0.11002 0.12555 0.12724 0.13705 0.13830 0.15085 0.17416 0.18016 0.19173 0.21999 0.22770 0.24757 0.25124 0.26315 0.28238 0.28534 0.28616 0.29182 0.29511 0.32268 0.32487 0.34020 0.34404 0.35018 0.35294 0.36401 0.37170 0.38472 0.39527 0.42106 0.44848 0.45372 0.46919 0.49125 0.49525 0.49926 0.50927 0.51001 0.54770 0.57101 0.57797 0.58598 0.60334 0.61006 0.62086 0.63055 0.63664 0.65408 0.67559 0.68633 0.69906 0.71134 0.71666 0.72245 0.72543 0.77087 0.78446 0.80634 0.82616 0.85473 0.85763 0.87971 0.88356 0.91160 0.91704 0.92694 1.00183 1.00344 1.01726 1.02965 1.05728 1.08298 1.11134 1.14900 1.24549 1.27183 1.34104 1.35937 1.52283 1.54936 1.63401 1.72661 1.73468 5.84729 5.84737 5.86843 5.88003 5.88917 5.89361 8.74412 8.83549 22.19253 22.34350 22.48636 22.50846 22.53689 22.58896 22.63509 22.72062 31.32076 41.42118 41.42613 41.48690 41.52141 41.53797 217.64077 217.74766 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 Cl Cl O O O O O N C C C C C C C C H H H H H 0.019342 0.019200 -0.235927 -0.418249 -0.191459 -0.191464 -0.184749 0.020928 0.580230 0.443220 -0.235416 -0.235272 -0.396778 -0.396786 -0.335015 0.188392 0.316137 0.316131 0.262402 0.262357 0.392774 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 Cl Cl O O O O O N C C C C C C C C 0.019342 0.019200 -0.235927 -0.025474 -0.191459 -0.191464 -0.184749 0.020928 0.580230 0.443220 -0.235416 -0.235272 -0.080641 -0.080655 0.189744 0.188392 0.00000 -1.38237792e+00 -3.88299705e-03 1.05286856e+00 1.98208036e+02 2.89481953e-02 1.47691508e+02 6.34592609e+00 -5.22522708e-02 6.81295390e+01 -23.5187 -4.1943 -0.0018 0.0009 0.0025 1.9224 5.0014 21.7135 37.0807 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 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 -21.3592 21.5824 37.0759 47.2370 58.2908 113.4680 138.0117 157.2419 158.1016 203.9079 207.5097 251.8333 305.5999 341.9382 348.5700 402.0851 428.4740 492.0369 504.9771 508.9501 543.7244 569.3032 575.5017 622.5014 673.4738 703.5979 742.8843 759.4415 775.7399 866.0108 870.9029 908.4027 921.8219 977.9869 990.7384 1042.9179 1056.3931 1113.5179 1174.3828 1197.0797 1209.0107 1234.8104 1261.4932 1355.2694 1370.6389 1378.1020 1401.9766 1429.0095 1447.4034 1571.3401 1579.8711 1706.4655 2989.6079 3051.6723 3191.2906 3192.4598 3527.8904 5.7906 9.6737 13.1259 3.3002 13.8287 12.9582 8.5574 17.4493 15.4346 13.5677 4.9975 12.3422 9.5984 23.6437 13.3656 10.6195 7.0764 2.3205 4.4431 5.0304 4.6168 4.9830 5.7293 1.4526 12.3960 6.7175 6.5730 11.3561 8.9177 9.6673 4.4297 1.3595 1.5008 7.7274 1.9104 2.5132 2.3242 4.0922 1.4418 1.0748 12.1521 3.4556 1.8161 5.6656 1.7690 10.5499 6.9015 2.5727 1.1995 9.9687 7.7424 9.5052 1.0557 1.1055 1.0928 1.0937 1.0644 0.0016 0.0027 0.0106 0.0043 0.0277 0.0983 0.0960 0.2542 0.2273 0.3324 0.1268 0.4612 0.5282 1.6288 0.9568 1.0116 0.7654 0.3310 0.6675 0.7677 0.8042 0.9516 1.1180 0.3317 3.3126 1.9593 2.1373 3.8589 3.1618 4.2717 1.9795 0.6610 0.7514 4.3546 1.1048 1.6106 1.5282 2.9895 1.1716 0.9074 10.4655 3.1044 1.7027 6.1312 1.9581 11.8049 7.9924 3.0954 1.4806 14.5021 11.3860 16.3082 5.5594 6.0659 6.5573 6.5674 7.8051 3.7710 1.3380 0.8512 2.0721 0.1549 1.5672 4.0386 2.0932 0.2620 0.4370 0.0065 4.7095 1.2559 0.1288 1.6880 2.5597 26.4326 35.1500 0.4500 0.0234 1.8059 31.4646 0.1036 132.8185 45.0544 15.0005 11.7624 94.9782 6.7118 6.0503 3.5253 0.0022 43.0404 268.8025 0.1881 191.6024 40.8314 21.7323 0.0292 1.3808 321.3928 259.0223 0.9774 0.9027 2.2598 14.4493 197.1611 144.9369 13.8014 25.9227 14.4419 224.9605 29.9989 5.2807 11.7861 12.9877 42.2571 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.09 0.09 -0.05 -0.09 0.09 0.05 0.00 0.19 0.00 0.00 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