Gaussian 09 GINC-KIMIK2020 CBGUSER 000257946 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 159.5487 0 1 AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11203.inp" -scrdir="/scratch/" chk=000257946.chk nprocshared=4 mem=7GB #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 000257946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 9 3 6 4 5 7 12 8 13 10 14 15 9 16 9 17 11 18 19 20 1.7248 1.3732 1.464 1.4011 1.4142 1.3997 1.0846 1.3883 1.0885 1.4975 1.1054 1.1055 1.3938 1.0909 1.4035 1.0911 1.3297 1.0955 1.0819 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 4 3 3 7 3 3 8 2 2 2 10 10 14 4 4 9 5 5 9 1 1 7 6 6 11 10 10 19 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 4 5 5 7 12 12 8 13 13 10 14 15 14 15 15 9 16 16 9 17 17 7 8 8 11 18 18 19 20 20 118.1289 125.6103 112.4824 121.9073 118.6152 121.8342 119.5506 118.895 119.3701 121.7348 103.2425 108.5295 108.5292 112.6722 112.6629 110.7878 119.4071 120.0991 120.4939 119.1403 120.616 120.2437 119.1615 118.8034 122.0351 122.9908 114.0349 122.9742 122.8598 124.3118 112.8284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 3 3 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 2 2 14 14 15 15 4 4 16 16 5 5 17 17 6 6 18 18 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 3 3 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 4 5 10 14 15 7 12 7 12 8 13 8 13 9 16 9 16 9 17 9 17 11 18 11 18 11 18 1 8 1 8 1 7 1 7 19 20 19 20 -0.0357 179.9667 -179.993 -60.2234 60.2483 -179.9984 -0.0005 -0.001 179.9969 179.9986 -0.0009 0.0009 -179.9986 0.0007 -179.9983 -179.9973 0.0038 -0.0003 179.9982 179.9992 -0.0023 179.9972 0.0031 63.1172 -116.8769 -63.1278 116.8782 -179.9999 -0.0002 -0.001 179.9988 179.9997 0.0 0.0012 -179.9985 -179.992 -0.0035 0.0016 179.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3560 LenP2D= 12284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.97D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00786 0.00845 0.01749 0.01981 0.02020 0.02042 0.02071 0.02084 0.02096 0.02113 0.02129 0.02140 0.02172 0.03018 0.03019 0.06675 0.07248 0.11126 0.13599 0.13780 0.15339 0.16000 0.16000 0.16008 0.16034 0.16096 0.17185 0.22002 0.22034 0.22865 0.23697 0.24997 0.25890 0.27311 0.31685 0.33087 0.33099 0.33506 0.34307 0.34679 0.34749 0.34988 0.35630 0.35821 0.36269 0.38271 0.41259 0.42245 0.45023 0.45998 0.46392 0.48724 0.53909 0.60511 RFO step: Lambda=-4.53223136D-07. 1 2 3 0.00142298 0.00000112 0.00000000 0.00000066 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.45121 2.64867 2.78514 2.67942 2.68001 2.67372 2.06635 2.65985 2.06703 2.85947 2.09850 2.09847 2.65498 2.06707 2.66665 2.06684 2.55951 2.07388 2.06828 2.07374 2.05367 2.17496 2.01194 2.09628 2.08867 2.12094 2.07358 2.09814 2.07499 2.11006 1.85913 1.91199 1.91258 1.94521 1.94471 1.89001 2.08419 2.09686 2.10214 2.07811 2.10198 2.10309 2.08258 2.07962 2.12098 2.17643 1.99816 2.10860 2.11187 2.13565 2.03567 -0.00395 3.13721 -3.13746 -1.03132 1.03988 3.14070 -0.00053 -0.00044 3.14151 -3.14051 0.00078 0.00068 -3.14122 -0.00017 -3.14153 3.14107 -0.00030 -0.00028 3.14111 -3.14157 -0.00017 -3.13873 0.00308 1.05980 -2.08158 -1.05363 2.08818 -3.14075 0.00057 0.00061 -3.14125 3.14098 -0.00034 -0.00041 3.14145 -3.14123 0.00024 0.00013 -3.14158 -0.00001 0.00003 0.00002 0.00006 0.00007 0.00010 -0.00006 0.00008 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00007 -0.00001 -0.00008 0.00002 0.00004 0.00002 0.00034 0.00011 -0.00013 0.00002 0.00000 -0.00002 0.00002 -0.00004 -0.00002 0.00006 -0.00002 0.00002 0.00003 -0.00002 -0.00003 0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00004 -0.00001 -0.00004 0.00005 0.00005 0.00007 -0.00013 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00007 0.00001 0.00007 -0.00003 -0.00006 -0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00012 0.00012 -0.00005 -0.00006 0.00003 0.00007 -0.00010 0.00004 0.00002 -0.00005 -0.00005 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00004 -0.00005 0.00009 0.00005 0.00003 0.00003 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00013 -0.00007 -0.00004 0.00017 0.00032 -0.00011 0.00030 -0.00006 -0.00005 0.00006 0.00005 -0.00004 -0.00005 0.00013 -0.00008 -0.00013 0.00004 0.00009 -0.00001 0.00092 0.00009 -0.00040 0.00031 -0.00010 -0.00026 0.00035 -0.00025 -0.00018 0.00043 -0.00006 0.00008 0.00022 -0.00017 -0.00021 0.00014 -0.00016 0.00037 -0.00021 -0.00007 0.00006 0.00001 -0.00030 0.00004 0.00026 -0.00004 -0.00034 0.00037 0.00035 0.00054 -0.00089 -0.00021 -0.00029 0.00082 0.00063 0.00098 0.00002 0.00005 0.00010 0.00013 -0.00002 -0.00001 -0.00009 -0.00009 -0.00005 0.00001 -0.00008 -0.00002 0.00003 0.00001 0.00002 0.00001 0.00129 0.00141 0.00133 0.00144 0.00141 0.00152 0.00004 -0.00002 -0.00002 -0.00008 -0.00003 0.00003 -0.00002 0.00004 0.00016 0.00017 0.00005 0.00005 0.00005 -0.00006 -0.00006 0.00003 0.00014 0.00025 -0.00013 0.00024 -0.00005 -0.00006 0.00006 0.00005 -0.00006 -0.00003 0.00011 -0.00006 -0.00014 0.00005 0.00009 0.00000 0.00104 0.00021 -0.00045 0.00025 -0.00006 -0.00019 0.00025 -0.00022 -0.00016 0.00038 -0.00011 0.00010 0.00026 -0.00017 -0.00021 0.00014 -0.00016 0.00035 -0.00019 -0.00006 0.00004 0.00002 -0.00029 0.00003 0.00026 -0.00005 -0.00028 0.00033 0.00031 0.00048 -0.00079 -0.00017 -0.00026 0.00085 0.00064 0.00102 0.00002 0.00006 0.00011 0.00015 -0.00001 -0.00001 -0.00010 -0.00009 -0.00005 0.00001 -0.00009 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00125 0.00136 0.00129 0.00139 0.00138 0.00148 0.00004 -0.00002 -0.00002 -0.00009 -0.00003 0.00004 -0.00002 0.00005 0.00016 0.00016 0.00005 0.00005 3.45126 2.64861 2.78507 2.67945 2.68015 2.67397 2.06622 2.66008 2.06698 2.85941 2.09856 2.09852 2.65492 2.06704 2.66676 2.06678 2.55937 2.07393 2.06836 2.07375 2.05471 2.17517 2.01149 2.09653 2.08861 2.12075 2.07383 2.09792 2.07483 2.11044 1.85903 1.91209 1.91284 1.94504 1.94449 1.89015 2.08402 2.09721 2.10195 2.07805 2.10201 2.10312 2.08230 2.07965 2.12124 2.17639 1.99787 2.10893 2.11218 2.13614 2.03487 -0.00412 3.13695 -3.13661 -1.03069 1.04090 3.14072 -0.00047 -0.00033 -3.14152 -3.14052 0.00078 0.00058 -3.14131 -0.00023 -3.14152 3.14097 -0.00032 -0.00026 3.14112 -3.14155 -0.00017 -3.13748 0.00444 1.06108 -2.08019 -1.05225 2.08967 -3.14071 0.00055 0.00059 -3.14134 3.14095 -0.00031 -0.00043 3.14150 -3.14107 0.00041 0.00018 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000344 0.000052 0.004220 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.854833e-07 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 9 3 6 4 5 7 12 8 13 10 14 15 9 16 9 17 11 18 19 20 1.8263 1.4016 1.4738 1.4179 1.4182 1.4149 1.0935 1.4075 1.0938 1.5132 1.1105 1.1105 1.405 1.0938 1.4111 1.0937 1.3544 1.0975 1.0945 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 3 2 2 4 3 3 7 3 3 8 2 2 2 10 10 14 4 4 9 5 5 9 1 1 7 6 6 11 10 10 19 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 4 5 5 7 12 12 8 13 13 10 14 15 14 15 15 9 16 16 9 17 17 7 8 8 11 18 18 19 20 20 117.6669 124.6161 115.2758 120.1081 119.672 121.5207 118.8074 120.2144 118.8881 120.8975 106.5203 109.5488 109.583 111.4525 111.4235 108.2896 119.4152 120.1412 120.4436 119.0672 120.4344 120.4985 119.3233 119.1535 121.5232 124.7005 114.4859 120.8136 121.001 122.3638 116.6351 -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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 6 6 3 3 3 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 2 2 14 14 15 15 4 4 16 16 5 5 17 17 6 6 18 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 3 3 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 4 5 10 14 15 7 12 7 12 8 13 8 13 9 16 9 16 9 17 9 17 11 18 11 18 11 18 1 8 1 8 1 7 1 7 19 20 19 -0.2264 179.7489 -179.763 -59.0905 59.5805 179.9488 -0.0303 -0.0254 -180.0045 -179.9378 0.0448 0.0387 -179.9787 -0.0099 -179.9966 179.9698 -0.017 -0.0163 179.9723 -179.9986 -0.0099 -179.8358 0.1767 60.7218 -119.2656 -60.3684 119.6441 -179.9518 0.0328 0.0349 -179.9805 179.965 -0.0197 -0.0236 179.9917 -179.9793 0.0138 0.0075 -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 0 159.5487 AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.845897 0.000000 4.479890 1.373188 0.000000 3.995447 2.467612 1.401064 0.000000 3.986377 2.317509 1.414207 2.461195 0.000000 6.760565 1.464041 2.434070 2.883228 3.678413 0.000000 2.694499 3.707044 2.408433 1.399701 2.819031 4.280665 0.000000 2.697629 3.603425 2.413467 2.825698 1.388315 4.842465 2.446993 0.000000 1.724765 4.122110 2.755125 2.411993 2.407246 5.063062 1.393809 1.403490 0.000000 8.087238 2.321732 3.625802 4.332726 4.616531 1.497521 5.716096 5.924961 6.366395 0.000000 9.242364 3.604355 4.843135 5.353451 5.917716 2.485776 6.753151 7.197918 7.537162 1.329680 0.000000 4.846894 2.779576 2.177735 1.084636 3.450337 2.605580 2.152463 3.910310 3.393403 4.100614 4.908630 0.000000 4.865603 2.493809 2.166732 3.435013 1.088487 3.957428 3.907056 2.168394 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0.56158 0.44506 -0.42499 0.00900 1.47436 1.26038 -1.20469 -1.08033 0.40038 1.07890 0.28268 0.61823 -0.19394 -0.00014 0.06898 0.11227 -0.00064 0.55605 0.09788 -0.40958 0.44016 -0.86079 0.19307 -0.26644 0.28418 -0.04051 0.04533 0.00034 -0.62369 -1.82369 0.76490 1.03281 1.53420 0.90280 -0.23548 2.57835 -0.35629 0.37533 -0.00001 -0.00869 -0.00714 0.00359 0.00433 -0.03739 0.00875 -0.05247 -0.00459 0.00484 0.04263 0.06225 -0.01172 0.02158 0.00053 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22406 0.97418 1.01019 1.08489 0.92533 1.78360 1.80316 1.80243 0.22826 0.22698 0.22768 0.68672 0.93215 0.91586 0.53483 0.94882 0.96865 1.13230 0.85935 0.94369 0.90180 0.99243 1.14798 1.30788 0.17749 0.34171 0.47178 1.17441 0.81404 0.77958 0.26395 0.78153 0.95959 0.81621 -0.05625 -0.10142 0.19366 1.17428 0.81417 0.74791 0.50274 0.92838 0.91926 0.81164 0.04920 0.11762 0.28134 1.17433 0.81410 0.75181 0.53689 0.92055 0.93275 0.78505 0.04507 0.17246 0.23816 1.17438 0.81413 0.75137 0.63854 0.81658 0.82226 0.97002 0.06489 0.08454 0.18903 1.17435 0.81405 0.75098 0.52013 0.91661 0.93627 0.77572 -0.00203 0.09113 0.22191 1.17437 0.81409 0.75447 0.49694 0.93480 0.92080 0.77225 0.04700 0.03426 0.22893 1.17434 0.81403 0.75128 0.60764 0.79194 0.95678 0.85973 -0.05779 0.01845 0.25453 1.17446 0.81408 0.76532 0.44471 0.90940 0.93525 0.74947 -0.01915 0.10663 0.22309 1.17438 0.81429 0.75376 0.56186 0.94603 0.93927 0.75858 0.14178 0.20112 0.27282 0.51923 0.22531 0.51318 0.22570 0.51295 0.26022 0.51293 0.26028 0.51389 0.23466 0.51373 0.23142 0.50991 0.23383 0.51824 0.25268 0.51999 0.26000 -2.5070 1.0785 0.2717 2.7426 -74.3130 -63.7218 -75.7868 -4.1972 -0.4284 1.1485 -3.0391 7.5520 -4.5129 -4.1972 -0.4284 1.1485 -142.0839 -10.4417 3.3583 -23.7510 -3.9728 6.5750 -24.4544 -2.0186 0.9007 0.1301 -3758.3273 -342.6653 -114.9400 -36.6071 128.7812 -15.2407 -4.4361 157.7025 -10.1003 -646.6281 -699.1141 -89.5539 5.5935 43.9440 -5.5873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.030936 0.000000 4.633106 1.401617 0.000000 4.116413 2.496569 1.417890 0.000000 4.109720 2.381865 1.418199 2.457462 0.000000 6.913414 1.473830 2.460708 2.894745 3.733702 0.000000 2.796867 3.764622 2.449178 1.414871 2.829715 4.308910 0.000000 2.799568 3.687070 2.449798 2.837799 1.407530 4.908907 2.457300 0.000000 1.826301 4.205174 2.806807 2.434817 2.429478 5.119829 1.404953 1.411129 0.000000 8.306390 2.393777 3.711441 4.378767 4.765280 1.513168 5.785744 6.079275 6.488500 0.000000 9.454476 3.700169 4.945709 5.405785 6.081930 2.541193 6.818616 7.361636 7.659198 1.354435 0.000000 4.962141 2.794566 2.197092 1.093466 3.457815 2.596199 2.165302 3.931091 3.418680 4.099499 4.910004 0.000000 4.980932 2.563860 2.169465 3.440284 1.093826 4.034738 3.923376 2.181461 3.430084 4.756696 6.110376 4.354289 0.000000 6.848888 2.121469 2.744558 2.832984 4.065044 1.110480 4.182757 5.095780 5.124128 2.179897 2.901821 2.346419 4.502514 0.000000 6.856929 2.121887 2.748561 2.837252 4.070335 1.110462 4.188666 5.102564 5.131227 2.179519 2.899228 2.348120 4.506914 1.800073 0.000000 2.926529 4.667701 3.442532 2.180048 3.923540 4.970470 1.093846 3.446557 2.174340 6.481070 7.386204 2.491062 5.017221 4.714116 4.719580 0.000000 2.929497 4.557661 3.443772 3.931500 2.176462 5.873392 3.445853 1.093723 2.180389 6.940980 8.257791 5.024738 2.523244 6.100369 6.107505 4.346219 0.000000 8.447142 2.422798 3.824175 4.787808 4.596213 2.206953 6.138216 5.985496 6.623230 1.097453 2.135821 4.739944 4.338814 2.951549 2.953230 6.959680 6.721295 0.000000 10.423520 4.520782 5.845674 6.425974 6.874859 3.533833 7.840810 8.207717 8.611751 2.135282 1.094485 5.983616 6.764476 3.925407 3.923601 8.448264 9.044692 2.480324 0.000000 9.566693 4.205957 5.275453 5.452037 6.545531 2.821161 6.828299 7.725242 7.828273 2.151738 1.097378 4.760276 6.736699 2.924591 2.920006 7.244526 8.694060 3.124896 1.865215 0.000000 4.2882862 0.3292683 0.3063950 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3546 LenP2D= 12191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.55D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.754279391725 -882.817156414586 -0.062877022862 -882.933498967420 -0.116342552834 -882.932846888545 0.000652078875 -882.938450562273 -0.005603673728 -882.939826546826 -0.001375984552 -882.939834261527 -0.000007714701 -882.939839525133 -0.000005263606 -882.939950275744 -0.000110750611 -882.939950458836 -0.000000183091 -882.939950345300 0.000000113535 -882.939950516967 -0.000000171666 -882.939950521297 -0.000000004330 -882.939950521421 -0.000000000125 -882.939950521449 -0.000000000028 -882.939950521447 0.000000000003 -882.939950521 16 8.801311696709e+02 -3.315319427824e+03 9.335824591882e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.86310964e-01 4.24296580e-01 1.06895966e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.047467161 0.006250591 -0.003348062 -0.011704456 -0.002827559 0.000745665 0.002481285 -0.012667001 -0.001045863 -0.003497725 0.002831933 0.000451325 -0.001323960 0.002183975 0.000261950 0.006473294 -0.008166235 -0.001092948 0.001763770 0.006602572 0.000276820 0.005585046 -0.006079580 -0.000835154 -0.023711983 -0.003460640 0.001659959 0.011324776 -0.004497493 -0.001195177 -0.024615503 0.004031836 0.002229551 -0.003714033 0.004492840 0.000599265 -0.002110466 -0.002242170 0.000013316 -0.001540077 0.004604924 0.000740386 -0.001654366 0.004631909 0.000162628 0.001547467 0.001743682 -0.000016921 0.001778412 -0.001240905 -0.000227274 -0.001744190 -0.000463220 0.000119684 -0.006524676 -0.008438979 -0.000041329 0.003720226 0.012709521 0.000542178 0.047467161 0.008773305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.949259422516 -882.949269134639 -0.000009712123 -882.949268104564 0.000001030076 -882.949269448217 -0.000001343653 -882.949269468026 -0.000000019809 -882.949269471666 -0.000000003640 -882.949269471854 -0.000000000188 -882.949269471880 -0.000000000026 -882.949269471883 -0.000000000003 -882.949269472 9 8.795068873350e+02 -3.291822727768e+03 9.221809475047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 O O O O O O O O O O O O O O O O O O O O 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 -100.699865 -18.802474 -9.976919 -9.970164 -9.964270 -9.925805 -9.924583 -9.922686 -9.920920 -9.918259 -9.906299 -9.178877 -7.004640 -6.990841 -6.990648 -0.979713 -0.808867 -0.762140 -0.728895 -0.696229 -0.670667 -0.628002 -0.571878 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2.759953 2.940376 2.970555 2.816311 3.010672 3.054478 3.052654 3.060060 2.551820 3.061270 2.865920 2.798368 2.680616 2.712973 2.711639 2.672765 2.831551 3.024749 5.391033 16.519611 16.516563 16.579664 34.857473 57.407918 57.398921 57.405276 57.392427 57.407651 57.393109 57.395778 57.395788 57.382558 105.841845 561.912691 8.795068873351D+02 PT418.600S 2018-02-22T14:54:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O C C C C C C C C C H H H H H H H H H -0.021587 -0.276423 0.374698 -0.346530 -0.371171 -0.325739 -0.199134 -0.177910 -0.170921 -0.103256 -0.563889 0.255461 0.261126 0.226831 0.226789 0.251450 0.254849 0.256259 0.229082 0.220013 0.00000 -9.92581 -9.92458 -9.92269 -9.92092 -9.91826 -9.90630 -9.17888 -7.00464 -6.99084 -6.99065 -0.97971 -0.80887 -0.76214 -0.72889 -0.69623 -0.67067 -0.62800 -0.57188 -0.54102 -0.51891 -0.49394 -0.44534 -0.43323 -0.43170 -0.41525 -0.40922 -0.39229 -0.37703 -0.35886 -0.34717 -0.33630 -0.32275 -0.31545 -0.29420 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-0.00024 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22403 0.97451 1.01052 1.08657 0.92893 1.78237 1.80269 1.80254 0.22890 0.22736 0.22795 0.66379 0.92207 0.91409 0.57938 0.96284 0.98458 1.13233 0.85934 0.94474 0.91006 0.97780 1.14159 1.30964 0.19106 0.34294 0.47349 1.17446 0.81407 0.77752 0.28778 0.77211 0.94946 0.81189 -0.05586 -0.09313 0.19650 1.17432 0.81418 0.74826 0.51842 0.91947 0.91309 0.80403 0.05136 0.10498 0.28353 1.17435 0.81412 0.75104 0.54681 0.90806 0.93334 0.78412 0.03863 0.16880 0.24273 1.17439 0.81417 0.74845 0.64202 0.81730 0.81360 0.96729 0.06575 0.09253 0.18272 1.17438 0.81408 0.75212 0.53363 0.90579 0.93756 0.77066 -0.00975 0.10060 0.22581 1.17439 0.81412 0.75516 0.51209 0.92543 0.91893 0.76896 0.05297 0.02955 0.23222 1.17447 0.81403 0.74757 0.64545 0.74942 0.94374 0.84725 -0.04053 -0.01644 0.25251 1.17449 0.81411 0.76454 0.45767 0.89531 0.93565 0.74347 -0.01956 0.10817 0.23489 1.17443 0.81433 0.75286 0.57914 0.93211 0.92956 0.75391 0.14053 0.19487 0.27704 0.51563 0.23401 0.51071 0.23275 0.51069 0.26240 0.51072 0.26235 0.51169 0.23584 0.51145 0.23218 0.50984 0.24057 0.51196 0.26177 0.51248 0.27271 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O C C C C C C C C C H H H H H H H H H -0.066931 -0.283003 0.365211 -0.331639 -0.362007 -0.318219 -0.204859 -0.183824 -0.117482 -0.108741 -0.548771 0.250358 0.256539 0.226912 0.226932 0.252472 0.256375 0.249590 0.226275 0.214812 0.00000 -1.07702589e+00 3.98894710e-01 1.13051706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7375 1.0139 0.2873 2.9334 -75.7831 -63.8030 -76.3572 -4.6496 -0.4106 1.1985 -3.8020 8.1781 -4.3761 -4.6496 -0.4106 1.1985 -156.7327 -11.6330 3.4722 -24.9085 -8.2557 7.1523 -26.1360 -2.6891 0.9506 0.4926 -3966.6580 -351.1076 -116.9526 -43.8174 134.3046 -28.2295 -3.7092 164.7111 -10.0665 -676.8438 -735.8850 -91.8458 5.8825 45.2690 -8.1964 0 -882.9492695 6.561E-9 5.785E-5 -2.8266876,6.080224,-3.2535364,-3.4568942,-0.3052797,0.8910812 C01 [X(C9H9Cl1O1)] -1.0770259 0.3988947 0.1130517 @ -0.000008954 0.000021642 -0.000000352 0.000050457 0.000089501 -0.000013932 -0.000016698 0.000013809 0.000005152 -0.000057306 0.000062469 0.000005794 -0.000044843 -0.000168425 -0.000002030 -0.000028399 -0.000081611 -0.000008454 0.000092893 0.000054993 -0.000009318 0.000056758 -0.000025340 -0.000006136 -0.000006819 0.000051263 0.000000954 -0.000127282 0.000041044 0.000010774 0.000258473 -0.000083935 -0.000037021 0.000019639 -0.000054350 -0.000001596 -0.000033431 0.000025035 0.000007014 -0.000013388 -0.000006315 0.000028237 -0.000044631 0.000013945 -0.000010647 0.000037037 -0.000012219 -0.000005632 -0.000001741 0.000009456 0.000000649 0.000046878 -0.000020289 0.000013868 -0.000080577 0.000052066 0.000016264 -0.000098065 0.000017262 0.000006412 159.5487 AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000257946 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31828.inp" -scrdir="/scratch/" chk=000257946-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000258 0.000059 0.013930 0.004599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.146068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.1856093283 136 312 136 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.030936 0.000000 4.633106 1.401617 0.000000 4.116413 2.496569 1.417891 0.000000 4.109720 2.381865 1.418199 2.457463 0.000000 6.913413 1.473830 2.460708 2.894745 3.733702 0.000000 2.796866 3.764622 2.449179 1.414871 2.829715 4.308910 0.000000 2.799568 3.687071 2.449798 2.837800 1.407530 4.908907 2.457301 0.000000 1.826300 4.205174 2.806807 2.434818 2.429478 5.119830 1.404953 1.411129 0.000000 8.306390 2.393777 3.711441 4.378766 4.765280 1.513168 5.785744 6.079275 6.488500 0.000000 9.454476 3.700170 4.945709 5.405785 6.081930 2.541194 6.818616 7.361636 7.659198 1.354435 0.000000 4.962141 2.794566 2.197092 1.093465 3.457815 2.596199 2.165302 3.931091 3.418679 4.099499 4.910004 0.000000 4.980932 2.563860 2.169464 3.440284 1.093826 4.034737 3.923376 2.181460 3.430084 4.756695 6.110376 4.354289 0.000000 6.848888 2.121468 2.744558 2.832984 4.065044 1.110480 4.182757 5.095780 5.124128 2.179897 2.901820 2.346419 4.502515 0.000000 6.856928 2.121887 2.748561 2.837252 4.070335 1.110462 4.188666 5.102564 5.131226 2.179519 2.899229 2.348120 4.506913 1.800072 0.000000 2.926529 4.667701 3.442533 2.180048 3.923540 4.970470 1.093846 3.446557 2.174340 6.481070 7.386204 2.491061 5.017221 4.714116 4.719580 0.000000 2.929497 4.557661 3.443772 3.931501 2.176462 5.873392 3.445853 1.093723 2.180389 6.940980 8.257791 5.024738 2.523244 6.100369 6.107505 4.346219 0.000000 8.447142 2.422798 3.824175 4.787808 4.596213 2.206953 6.138217 5.985496 6.623230 1.097452 2.135822 4.739944 4.338814 2.951549 2.953231 6.959680 6.721294 0.000000 10.423520 4.520783 5.845674 6.425974 6.874859 3.533834 7.840810 8.207718 8.611751 2.135283 1.094485 5.983616 6.764477 3.925407 3.923601 8.448264 9.044693 2.480324 0.000000 9.566692 4.205957 5.275453 5.452036 6.545531 2.821161 6.828298 7.725242 7.828272 2.151738 1.097378 4.760276 6.736699 2.924591 2.920006 7.244526 8.694060 3.124896 1.865215 0.000000 C9H9ClO 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 0 159.5487 AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 4.2882849 0.3292683 0.3063950 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= 3916 NPrTT= 19563 LenC2= 3546 LenP2D= 12191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.55D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.780251865510 -882.833783436796 -0.053531571286 -882.942335767447 -0.108552330650 -882.942265793177 0.000069974269 -882.948724682931 -0.006458889754 -882.949217022587 -0.000492339656 -882.949227207861 -0.000010185274 -882.949230462767 -0.000003254906 -882.949259988715 -0.000029525948 -882.949259998925 -0.000000010210 -882.949260008154 -0.000000009229 -882.949260169602 -0.000000161448 -882.949260180554 -0.000000010952 -882.949260180781 -0.000000000228 -882.949260180784 -0.000000000003 -882.949260180820 -0.000000000035 -882.949260181 16 8.795069104386e+02 -3.291822728351e+03 9.221809484035e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 3.15D+02 8.81D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 8.15D+01 2.31D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 6.29D-01 1.55D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 6.34D-04 4.74D-03. 43 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 1.57D-07 4.63D-05. 9 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 1.13D-11 4.23D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 1.20D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 294 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.365 4.500 100.033 -0.061 -0.049 46.483 299.395 6.347 203.771 -0.205 -0.104 67.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT508.400S 2018-02-22T14:56:25.000+01:00 -100.69987 -18.80246 -9.97691 -9.97017 -9.96427 -9.92580 -9.92458 -9.92268 -9.92092 -9.91826 -9.90630 -9.17888 -7.00464 -6.99084 -6.99065 -0.97971 -0.80887 -0.76214 -0.72890 -0.69623 -0.67067 -0.62800 -0.57188 -0.54102 -0.51891 -0.49394 -0.44534 -0.43323 -0.43170 -0.41525 -0.40922 -0.39229 -0.37703 -0.35886 -0.34717 -0.33630 -0.32275 -0.31545 -0.29420 -0.26662 -0.26488 -0.24343 -0.23748 -0.19895 -0.05440 -0.04256 -0.03466 -0.01291 0.03650 0.08681 0.08953 0.09029 0.11928 0.12684 0.14105 0.14301 0.15330 0.16035 0.17700 0.18329 0.19161 0.20981 0.22282 0.23470 0.25682 0.27604 0.27668 0.29083 0.29649 0.30808 0.31005 0.32432 0.33369 0.34757 0.35425 0.36127 0.36682 0.37554 0.38272 0.38853 0.39766 0.41080 0.41738 0.42270 0.42900 0.45059 0.48412 0.48696 0.51767 0.53182 0.56351 0.60336 0.61254 0.61959 0.64125 0.67982 0.68789 0.72801 0.78076 0.79439 0.79850 0.84707 0.87627 0.89989 0.91490 0.93079 0.96195 0.97883 1.02986 1.06071 1.06850 1.08363 1.15014 1.16324 1.17203 1.18031 1.26500 1.30879 1.33253 1.45576 1.79103 5.87782 5.90859 5.91253 8.80434 22.25271 22.39084 22.49771 22.55099 22.55677 22.60813 22.67228 22.67579 22.75863 41.55439 217.70547 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 Cl O C C C C C C C C C H H H H H H H H H -0.066919 -0.283052 0.365443 -0.331798 -0.362010 -0.318236 -0.204828 -0.183856 -0.117518 -0.108780 -0.548739 0.250371 0.256549 0.226918 0.226927 0.252459 0.256381 0.249597 0.226273 0.214818 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C C C C C C -0.066919 -0.283052 0.365443 -0.081427 -0.105461 0.135609 0.047631 0.072525 -0.117518 0.140817 -0.107648 0.00000 -1.07735163e+00 -4.14048726e-01 -1.18980071e-03 1.80364555e+02 4.50003935e+00 1.00033009e+02 -6.05177145e-02 -4.94435640e-02 4.64829830e+01 -97.9875 -11.9385 -4.5011 0.0021 0.0028 0.0031 5.8111 41.6989 90.9953 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 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 -97.9645 41.6172 90.9953 120.7381 132.6405 233.3884 262.7104 316.7129 333.6167 415.4962 430.1016 490.5482 498.4639 557.7578 622.3340 641.8726 695.5410 797.2145 799.0561 822.6873 907.2671 924.5114 936.9067 951.6729 984.9378 990.0776 996.4328 1015.2911 1070.9345 1108.6671 1138.2683 1174.1095 1189.6492 1224.0487 1276.6353 1289.2351 1332.9738 1372.5868 1404.6557 1429.0897 1461.2629 1478.7230 1584.2094 1605.1952 1663.1229 2940.0948 2994.6240 3093.5306 3132.1221 3156.1402 3158.6234 3174.8863 3179.2392 3204.5954 1.9539 5.5746 4.7556 2.0772 7.2463 5.2939 7.1733 6.8808 3.5759 3.0029 7.4318 3.6103 2.6874 1.3842 7.0029 7.9944 3.4516 6.2459 1.3036 1.5452 1.8908 1.3360 1.3194 1.3411 1.0886 3.9414 4.7964 1.6188 2.6051 1.3091 2.0939 1.1708 1.0605 3.8462 1.2895 1.2649 1.3241 5.3191 3.8548 1.2094 1.2995 1.7589 7.4081 6.6553 4.9455 1.0550 1.1058 1.0617 1.0940 1.0879 1.0885 1.0966 1.0978 1.1137 0.0110 0.0057 0.0232 0.0178 0.0751 0.1699 0.2917 0.4067 0.2345 0.3054 0.8100 0.5119 0.3934 0.2537 1.5980 1.9406 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