Gaussian 09 GINC-KIMIK2077 CBGUSER 000138118 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 64.1176 0 1 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:12Si3CCC3HHHHHHHH/rB:s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27616.inp" -scrdir="/scratch/" chk=000138118.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 000138118 1 2 3 4 5 6 7 8 9 10 11 12 28 12 12 12 1 1 1 1 1 1 1 1 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 2 3 3 3 4 4 2 3 4 5 6 7 8 9 10 11 12 1.849 1.849 1.6784 1.1042 1.1012 1.1012 1.1042 1.1012 1.1013 1.0811 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 5 5 6 1 1 1 8 8 9 1 1 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 11 12 12 113.213 123.3944 123.3926 110.2144 111.8967 111.883 107.5503 107.5186 107.57 110.2036 111.922 111.8623 107.5489 107.523 107.5733 124.043 124.0364 111.9205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 6 7 5 6 7 8 9 10 8 9 10 11 12 11 12 179.4017 59.7771 -61.0226 -0.597 -120.2216 118.9787 179.3137 59.6816 -61.1257 -0.6876 -120.3197 118.873 -179.9694 0.0297 0.032 -179.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 55 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 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= 990 NPrTT= 4572 LenC2= 986 LenP2D= 3545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 5.88D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01441 0.01443 0.02065 0.03698 0.03700 0.07451 0.07590 0.07676 0.07678 0.09477 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16741 0.22004 0.22610 0.24010 0.25000 0.33224 0.33312 0.33545 0.33548 0.33552 0.33710 0.35824 0.35863 0.38253 RFO step: Lambda=-1.73872824D-06. 1 2 3 0.00273018 0.00000383 0.00000000 0.00000313 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.60089 3.60090 3.28995 2.08566 2.08936 2.08934 2.08569 2.08934 2.08941 2.07235 2.07233 2.01081 2.13649 2.13588 1.92519 1.94208 1.94247 1.88723 1.88729 1.87746 1.92483 1.94250 1.94252 1.88736 1.88712 1.87741 2.13358 2.13390 2.01570 3.13093 1.03638 -1.05739 -0.00831 -2.10285 2.08656 3.13132 1.03659 -1.05743 -0.01263 -2.10736 2.08181 3.14157 -0.00168 0.00250 -3.14075 -0.00017 -0.00017 -0.00036 0.00003 -0.00009 -0.00009 0.00003 -0.00009 -0.00009 -0.00014 -0.00014 0.00048 -0.00023 -0.00025 -0.00023 0.00010 0.00010 0.00003 0.00002 -0.00003 -0.00023 0.00011 0.00010 0.00003 0.00003 -0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00005 -0.00005 0.00001 0.00006 -0.00004 0.00001 0.00006 -0.00005 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00046 0.00046 0.00028 -0.00016 -0.00011 -0.00012 -0.00016 -0.00011 -0.00012 -0.00022 -0.00022 0.00090 -0.00044 -0.00046 -0.00077 -0.00033 -0.00031 0.00054 0.00055 0.00040 -0.00078 -0.00032 -0.00032 0.00054 0.00055 0.00040 -0.00083 -0.00081 0.00163 0.00001 0.00006 -0.00001 0.00012 0.00017 0.00010 0.00009 0.00013 0.00006 -0.00002 0.00002 -0.00005 -0.00004 -0.00011 0.00007 0.00000 -0.00083 -0.00082 -0.00096 0.00019 -0.00020 -0.00020 0.00019 -0.00021 -0.00020 -0.00026 -0.00026 0.00173 -0.00081 -0.00092 -0.00140 0.00089 0.00093 -0.00029 -0.00028 0.00013 -0.00143 0.00096 0.00087 -0.00027 -0.00027 0.00013 0.00011 0.00021 -0.00032 0.00016 0.00087 -0.00052 0.00048 0.00119 -0.00020 0.00034 0.00101 -0.00038 0.00003 0.00070 -0.00070 -0.00012 -0.00033 0.00021 0.00000 -0.00037 -0.00036 -0.00068 0.00002 -0.00031 -0.00032 0.00003 -0.00032 -0.00032 -0.00047 -0.00048 0.00263 -0.00125 -0.00138 -0.00217 0.00056 0.00062 0.00025 0.00027 0.00053 -0.00221 0.00064 0.00055 0.00027 0.00028 0.00053 -0.00072 -0.00060 0.00131 0.00017 0.00093 -0.00053 0.00060 0.00136 -0.00010 0.00043 0.00114 -0.00033 0.00000 0.00072 -0.00075 -0.00016 -0.00044 0.00029 0.00001 3.60052 3.60054 3.28926 2.08569 2.08905 2.08903 2.08571 2.08903 2.08909 2.07188 2.07185 2.01344 2.13524 2.13450 1.92302 1.94264 1.94309 1.88749 1.88756 1.87799 1.92262 1.94313 1.94306 1.88762 1.88740 1.87794 2.13286 2.13330 2.01702 3.13110 1.03731 -1.05792 -0.00771 -2.10150 2.08646 3.13175 1.03774 -1.05775 -0.01263 -2.10664 2.08106 3.14140 -0.00213 0.00279 -3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000480 0.000132 0.006425 0.002729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.090263e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 2 3 3 3 4 4 2 3 4 5 6 7 8 9 10 11 12 1.9055 1.9055 1.741 1.1037 1.1056 1.1056 1.1037 1.1056 1.1057 1.0966 1.0966 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 1 1 1 5 5 6 1 1 1 8 8 9 1 1 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 11 12 12 115.2112 122.4116 122.377 110.3055 111.2732 111.2955 108.1305 108.1338 107.5706 110.2844 111.2968 111.298 108.1376 108.1242 107.5679 122.2452 122.2635 115.4912 -DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 3 3 4 4 4 2 2 2 4 4 4 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 6 7 5 6 7 8 9 10 8 9 10 11 12 11 179.3888 59.3804 -60.5839 -0.4761 -120.4845 119.5512 179.4112 59.3924 -60.586 -0.7239 -120.7426 119.2789 179.9986 -0.0964 0.1434 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 64.1176 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:12Si3CCC3HHHHHHHH/rB:s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;;;;;;;;;;;; 0.000000 1.848963 0.000000 1.848978 3.087450 0.000000 1.678362 3.106701 3.106687 0.000000 2.459418 1.104176 4.029867 3.175346 0.000000 2.479916 1.101210 3.333810 3.818770 1.779094 0.000000 2.479748 1.101229 3.343434 3.811546 1.778749 1.776940 0.000000 2.459289 4.029768 1.104182 3.175127 4.864983 4.336832 4.338838 0.000000 2.480231 3.333440 1.101161 3.819573 4.336419 3.660185 3.217145 1.779045 0.000000 2.479506 3.343944 1.101256 3.810705 4.339515 3.218070 3.690922 1.778826 1.776960 0.000000 2.452981 4.104788 3.364178 1.081074 4.252062 4.762564 4.756491 3.059800 4.116189 4.102890 0.000000 2.452934 3.364107 4.104767 1.081103 3.059920 4.115078 4.103928 4.251864 4.763295 4.755715 1.791687 0.000000 6.0825924 5.9911693 3.1375266 -3.46299 -3.46071 -3.45972 -0.65344 -0.62442 -0.58366 -0.41583 -0.37267 -0.37184 -0.36757 -0.35669 -0.33828 -0.29600 -0.27853 -0.18134 -0.02614 0.03037 0.07362 0.09173 0.13731 0.14114 0.14731 0.17555 0.18563 0.19059 0.21822 0.22882 0.26235 0.27149 0.27495 0.27724 0.27892 0.31620 0.34362 0.36747 0.39995 0.43895 0.49172 0.52223 0.52839 0.82740 0.86976 0.92478 0.99271 1.05005 1.05347 1.05899 1.11051 1.15013 1.15844 1.23954 4.79109 4.99973 5.02870 5.47013 22.56286 22.60769 22.62450 142.81179 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 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 -65.42220 -9.87978 -9.87976 -9.85257 -5.05126 -3.46299 -3.46071 -3.45972 -0.65344 -0.62442 -0.58366 -0.41583 -0.37267 -0.37184 -0.36757 -0.35669 -0.33828 -0.29600 -0.27853 -0.18134 -0.02614 0.03037 0.07362 0.09173 0.13731 0.14114 0.14731 0.17555 0.18563 0.19059 0.21822 0.22882 0.26235 0.27149 0.27495 0.27724 0.27892 0.31620 0.34362 0.36747 0.39995 0.43895 0.49172 0.52223 0.52839 0.82740 0.86976 0.92478 0.99271 1.05005 1.05347 1.05899 1.11051 1.15013 1.15844 1.23954 4.79109 4.99973 5.02870 5.47013 22.56286 22.60769 22.62450 142.81179 0.40234 0.00000 0.00000 0.00000 -0.11256 0.00000 0.00000 -0.00035 0.01313 0.00000 0.00826 0.02261 -0.00001 0.00033 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 0.00000 0.01058 0.00000 -0.00288 -0.01337 -0.00249 0.00985 0.00000 0.00002 0.00000 -0.00373 0.00000 0.00606 -0.00436 -0.00002 -0.00001 0.00000 -0.00644 -0.00004 0.00000 -0.02900 0.00001 0.00000 -0.00218 0.00000 -0.00528 0.00255 0.00000 -0.00297 0.00000 -0.00003 0.00000 -0.00226 0.00024 0.00000 0.00000 0.00000 0.00000 0.00276 0.11086 -0.00077 -0.00077 0.00000 -1.50747 0.66514 0.00000 0.00001 0.00002 -0.30976 0.00000 0.00000 -0.00098 0.03790 0.00000 0.02387 0.06548 -0.00003 0.00095 0.00000 0.00000 0.00001 -0.00170 0.00000 0.00000 0.00001 0.03141 -0.00001 -0.00834 -0.03828 -0.00712 0.02822 0.00000 0.00005 -0.00001 -0.01056 0.00001 0.01628 -0.01362 -0.00004 -0.00003 -0.00001 -0.01816 -0.00011 0.00001 -0.08131 0.00003 0.00001 -0.00605 0.00001 -0.01406 0.00793 0.00000 -0.00779 0.00000 -0.00007 0.00000 -0.00635 0.00056 0.00000 0.00000 -0.00001 0.00001 0.01076 0.43746 -0.00175 -0.00188 0.00000 1.79822 0.01465 -0.00001 -0.00010 -0.00020 0.51005 0.00000 0.00000 0.00173 -0.07853 0.00000 -0.04970 -0.13814 0.00006 -0.00199 0.00000 0.00001 -0.00001 0.00438 0.00000 0.00000 -0.00002 -0.07343 0.00001 0.01754 0.07701 0.01434 -0.05690 0.00000 -0.00009 0.00002 0.02025 -0.00001 -0.02267 0.03807 0.00009 0.00006 0.00001 0.03378 0.00019 -0.00002 0.14701 -0.00005 -0.00002 0.01025 -0.00002 0.01790 -0.02216 0.00000 0.00862 0.00000 0.00009 0.00000 0.01147 0.00034 -0.00001 0.00000 0.00003 -0.00006 -0.05594 -2.37224 0.01392 0.01611 0.00000 -1.22267 -0.00487 0.00003 0.00017 0.00047 0.59663 0.00000 0.00000 0.00181 -0.14089 -0.00001 -0.08943 -0.24952 0.00012 -0.00362 0.00001 0.00000 -0.00003 0.00282 0.00000 -0.00001 -0.00002 -0.10303 0.00004 0.03728 0.19019 0.03530 -0.13998 -0.00001 -0.00026 0.00005 0.05836 -0.00004 -0.13144 0.02022 0.00021 0.00020 0.00004 0.10844 0.00066 -0.00007 0.51452 -0.00018 -0.00007 0.04422 -0.00007 0.13617 -0.01561 -0.00001 0.08451 -0.00002 0.00072 -0.00001 0.04838 -0.01229 -0.00001 0.00000 -0.00002 0.00007 0.05727 2.70298 -0.01918 -0.02826 0.00001 0.77367 0.00189 -0.00004 -0.00025 -0.00073 0.05800 0.00000 0.00000 -0.00057 0.22761 0.00001 0.15037 0.42784 -0.00023 0.01006 -0.00002 0.00014 0.00004 0.00004 0.00000 0.00000 -0.00006 -0.21419 -0.00010 -0.06066 -0.51867 -0.09536 0.37648 0.00002 0.00090 -0.00016 -0.22071 0.00015 0.69456 0.18481 -0.00067 -0.00116 -0.00019 -0.48404 -0.00291 0.00028 -2.33740 0.00080 0.00038 -0.40767 0.00056 -0.37600 0.13226 0.00004 -0.56645 0.00036 -0.00927 0.00008 -0.44372 0.23888 0.00012 0.00000 0.00000 -0.00007 0.01103 -1.60774 0.01703 0.03338 0.00000 -0.33424 -0.00114 0.00092 0.00606 0.00693 -0.02228 0.00000 0.00000 0.00260 0.02604 0.00001 0.02507 0.19709 0.00010 -0.02317 0.00002 -0.00095 0.00005 0.01131 -0.00003 0.00007 0.00059 2.99651 -0.00015 -0.62162 -0.97268 -0.18796 0.90169 0.00034 -0.00161 -0.00040 1.36233 -0.00059 -0.68373 1.13743 0.00324 -0.00287 0.00062 0.54642 0.00416 -0.00012 3.46208 -0.00067 -0.00068 1.61888 -0.00197 -1.97087 -1.84171 0.00014 1.73811 -0.00169 0.05058 -0.00020 2.06947 -0.46938 -0.00055 -0.00041 -0.00001 0.00004 -0.06785 0.99692 -0.31213 -0.19922 0.00003 0.20265 0.00000 -0.00012 0.00002 0.00000 -0.00001 -0.08523 1.00628 0.00349 0.00006 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0.04790 -0.07082 -0.19065 0.35815 0.37667 -0.05545 0.36303 1.26673 -0.82500 0.57480 -1.10334 0.87908 0.10078 -0.73112 -0.00381 -0.03426 -0.66197 -0.04418 0.29739 -0.26997 0.31768 -0.41243 -0.50904 0.09742 0.08226 -0.49656 -0.85966 -0.92414 0.20759 -0.99252 -0.31564 1.22628 -1.27344 1.25384 -0.80673 0.61966 0.00590 -0.73003 0.01803 -0.25170 0.14656 -0.19439 -0.08677 0.02611 -0.09187 -0.03802 -0.00001 0.00010 -0.00008 -0.00042 0.00003 0.00000 0.00022 0.00016 0.02835 0.00274 0.14146 -0.10716 0.00022 -0.03985 0.12887 -0.00013 0.18121 0.10536 0.08496 -0.00001 -0.00003 0.02252 -0.11291 -0.02482 0.01017 0.00082 0.00876 0.05695 0.00535 0.06500 -0.09971 0.06058 0.07325 -0.06912 -0.00189 0.00066 0.02510 0.02166 0.00062 -0.04014 -0.03260 0.00044 -0.11504 0.11252 0.08493 -0.08208 0.08348 -0.00009 0.42819 0.04918 0.00225 -0.37941 0.46903 0.85156 0.50754 -0.89619 0.00003 -0.03087 0.01665 0.00678 0.00932 0.02131 0.00509 0.00129 0.00005 -0.00250 0.00079 0.00189 0.00065 0.00000 -0.00099 0.00125 0.00747 0.00392 0.04191 -0.06405 0.00042 -0.01483 0.04870 0.00004 0.12089 0.09374 0.06646 -0.00008 -0.00031 0.08751 -0.25480 -0.08544 0.63901 0.07276 0.20618 0.80488 0.06837 0.82495 -1.52867 0.96948 0.96468 -0.48253 0.05479 0.00545 -0.71206 0.08945 0.00281 -0.16995 0.17220 0.00812 -1.89037 0.26834 1.27572 -0.12808 -0.73075 -0.59057 -0.50662 -0.05471 0.00025 0.41677 -0.71574 -1.49845 -0.63611 3.04098 -0.00013 0.08212 -0.09835 -0.03643 -0.04027 -0.07525 -0.11027 -0.00808 -0.00001 -0.00012 -0.00004 -0.00042 0.00003 0.00000 -0.00022 0.00015 0.02835 -0.00273 0.14145 -0.10713 0.00022 -0.03987 -0.12885 -0.00016 -0.18122 0.10534 -0.08500 0.00001 0.00005 0.02255 0.11292 -0.02477 0.01021 0.00058 0.00873 -0.05698 -0.00523 -0.06501 -0.09973 -0.06050 0.07328 -0.06912 0.00125 0.00070 -0.02520 0.02166 -0.00062 0.04016 -0.03258 -0.00036 0.11496 0.11240 -0.08513 -0.08208 0.08353 0.00001 0.42838 -0.04881 0.00354 0.37953 0.46893 0.85207 -0.50735 0.89569 -0.00003 0.03085 0.01669 0.00678 0.00932 0.02130 -0.00510 0.00129 0.00005 0.00263 0.00002 0.00189 0.00065 0.00000 0.00098 0.00125 0.00747 -0.00392 0.04191 -0.06405 -0.00024 -0.01484 -0.04870 0.00010 -0.12091 0.09374 -0.06649 0.00014 0.00044 0.08761 0.25487 -0.08532 0.63967 0.07002 0.20592 -0.80535 -0.06681 -0.82464 -1.52909 -0.96830 0.96536 -0.48249 -0.06150 0.00413 0.71073 0.08894 -0.00222 0.17000 0.17233 -0.00798 1.88990 0.26690 -1.27593 -0.12817 -0.73086 0.59074 -0.50683 0.05378 -0.00271 -0.41698 -0.71585 -1.49961 0.63578 -3.03988 0.00014 -0.08198 -0.09855 -0.03648 -0.04030 -0.07518 0.11028 -0.00809 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74956 1.22054 0.89560 1.08821 0.80531 0.21649 1.97674 1.98316 1.97112 0.00950 0.00648 0.01215 0.45436 0.50755 0.39071 0.03623 0.06023 0.42722 1.17411 0.81444 0.70550 0.83407 0.93816 0.92860 0.91293 0.25489 0.26400 0.25571 1.17411 0.81444 0.70550 0.83405 0.93803 0.92910 0.91256 0.25468 0.26496 0.25496 1.17431 0.81428 0.74073 0.71306 0.92673 0.95321 0.80219 0.26331 0.20384 0.43896 0.50058 0.24479 0.50312 0.24144 0.50315 0.24087 0.50058 0.24480 0.50313 0.24142 0.50314 0.24087 0.50882 0.25394 0.50881 0.25397 -0.0050 -1.6790 -0.1693 1.6876 -32.0845 -34.2946 -35.0307 -0.0294 0.2581 0.3252 1.7187 -0.4913 -1.2274 -0.0294 0.2581 0.3252 0.1836 -1.5799 13.2715 -0.1540 3.9872 5.0944 0.1411 -6.8669 6.2617 0.8937 -293.1395 -287.4946 -67.4883 0.9906 -9.7942 0.8533 -10.0938 -9.8967 -9.4311 -94.9054 -60.8350 -62.9779 -4.1390 -2.8325 0.1614 0 0 0 0 0 0 0 0 0 0 0 0 64.1176 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:12Si3CCC3HHHHHHHH/rB:s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;;;;;;;;;;;; 0.000000 1.905509 0.000000 1.905516 3.217953 0.000000 1.740965 3.196590 3.196067 0.000000 2.511718 1.103685 4.150127 3.250875 0.000000 2.526297 1.105644 3.456617 3.905699 1.788862 0.000000 2.526593 1.105634 3.466301 3.900483 1.788892 1.784079 0.000000 2.511445 4.149948 1.103698 3.249705 4.973606 4.451466 4.454429 0.000000 2.526617 3.457084 1.105634 3.907029 4.452127 3.775891 3.344077 1.788945 0.000000 2.526656 3.466370 1.105666 3.898481 4.454537 3.343636 3.803977 1.788820 1.784066 0.000000 2.504170 4.199689 3.415198 1.096638 4.339817 4.852848 4.848758 3.098106 4.168396 4.155950 0.000000 2.504367 3.416344 4.199407 1.096628 3.100020 4.167773 4.158690 4.338718 4.854367 4.847220 1.854817 0.000000 5.8463953 5.5654557 2.9583125 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 990 NPrTT= 4572 LenC2= 986 LenP2D= 3527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 6.40D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -407.910084580426 -408.039677695428 -0.129593115002 -408.198204411956 -0.158526716528 -408.215178868761 -0.016974456805 -408.224670821352 -0.009491952591 -408.224711499127 -0.000040677775 -408.224712396156 -0.000000897029 -408.224718333062 -0.000005936906 -408.224718447477 -0.000000114414 -408.224718446744 0.000000000732 -408.224718450284 -0.000000003539 -408.224718452027 -0.000000001743 -408.224718452041 -0.000000000014 -408.224718452040 0.000000000001 -408.224718452 14 4.069395354933e+02 -1.282752172827e+03 3.084220383072e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 402653184 MDV= 400457315 LenX= 400457315 LenY= 400452778 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95666894e-03 -6.60583220e-01 -6.66219739e-02 1 2 3 4 5 6 7 8 9 10 11 12 14 6 6 6 1 1 1 1 1 1 1 1 -0.000051490 -0.022346631 -0.002365387 -0.017664067 -0.004218016 -0.001909013 0.017593011 -0.004576829 0.001058458 0.000087884 0.034421661 0.003572145 -0.001020370 -0.000788011 -0.000141664 -0.000463999 -0.002387919 0.001559281 -0.000167758 -0.002014026 -0.002093130 0.001012566 -0.000817065 0.000003267 0.000431970 -0.002038482 -0.002038510 0.000195684 -0.002416247 0.001629277 0.010802090 0.003465476 0.001253110 -0.010755523 0.003716090 -0.000527833 0.034421661 0.008603742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -408.229877726950 -408.229894811778 -0.000017084828 -408.229885704913 0.000009106865 -408.229896096673 -0.000010391760 -408.229896535395 -0.000000438722 -408.229896535694 -0.000000000299 -408.229896535967 -0.000000000273 -408.229896535969 -0.000000000003 -408.229896535967 0.000000000002 -408.229896536 9 4.065948055891e+02 -1.274364718583e+03 3.043889096667e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 402653184 MDV= 400457315 LenX= 400457315 LenY= 400452778 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= 2080 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 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 -65.434592 -9.886499 -9.886476 -9.864058 -5.058859 -3.470963 -3.468651 -3.467442 -0.646525 -0.622909 -0.578268 -0.412562 -0.370099 -0.369234 -0.366512 -0.356107 -0.341665 -0.289869 -0.278330 -0.178296 -0.035295 0.019527 0.068603 0.083701 0.126633 0.139350 0.144829 0.168739 0.182254 0.188500 0.210193 0.230089 0.256027 0.269515 0.269891 0.274972 0.275656 0.324818 0.341862 0.366421 0.381195 0.433917 0.467786 0.494528 0.533382 0.830366 0.853983 0.918066 0.982139 1.045971 1.048811 1.060766 1.095962 1.121322 1.134675 1.229132 4.783565 4.975571 4.993107 5.445068 22.556254 22.584485 22.608931 142.777319 92.154674 15.955964 15.956762 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-0.07226 0.11081 -0.00980 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74957 1.22054 0.89574 1.08814 0.80970 0.27158 1.97532 1.98077 1.97083 0.01016 0.00747 0.01243 0.44337 0.49359 0.38225 0.05185 0.06932 0.44450 1.17417 0.81447 0.70487 0.83959 0.91898 0.92070 0.91040 0.26100 0.26256 0.25203 1.17417 0.81447 0.70487 0.83959 0.91898 0.92071 0.91037 0.26079 0.26363 0.25122 1.17440 0.81435 0.73811 0.72998 0.91587 0.92560 0.78611 0.25171 0.21097 0.44095 0.50108 0.24382 0.50206 0.24538 0.50211 0.24493 0.50108 0.24383 0.50208 0.24543 0.50209 0.24489 0.50311 0.26616 0.50311 0.26612 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si C C C H H H H H H H H 1.122866 -1.058753 -1.058796 -0.988041 0.255095 0.252556 0.252966 0.255085 0.252494 0.253024 0.230737 0.230766 0.00000 -2.12861466e-03 -6.82121097e-01 -6.95819940e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0054 -1.7338 -0.1769 1.7428 -31.9110 -34.4984 -35.4196 -0.0348 0.3046 0.3508 2.0320 -0.5554 -1.4766 -0.0348 0.3046 0.3508 0.1868 -2.4342 13.4051 -0.1601 4.0398 5.0890 0.1343 -7.1225 6.2665 0.9201 -311.4787 -300.5878 -69.0482 1.0538 -10.4564 0.8647 -10.5634 -10.6678 -9.9291 -99.0710 -64.3345 -65.4253 -4.2179 -2.9744 0.2004 0 -408.2298965 3.414E-9 7.557E-5 1.5107269,-0.4128968,-1.0978301,-0.0258663,0.2264593,0.2608022 C01 [X(C3H8Si1)] -0.0021286 -0.6821211 -0.069582 @ -0.000005322 0.000035984 -0.000021540 0.000152620 -0.000070899 0.000007617 -0.000146685 -0.000068880 -0.000026840 -0.000004172 -0.000164608 0.000021863 0.000050455 0.000115847 0.000014493 -0.000048817 0.000067424 -0.000071686 -0.000059657 0.000056561 0.000068931 -0.000051248 0.000115095 0.000004974 0.000049977 0.000059319 0.000070503 0.000054967 0.000058181 -0.000073750 -0.000099501 -0.000104671 -0.000004669 0.000107383 -0.000099352 0.000010106 64.1176 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:12Si3CCC3HHHHHHHH/rB:s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000138118 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H8Si)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 64.1176 0 1 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:12Si3CCC3HHHHHHHH/rB:s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29332.inp" -scrdir="/scratch/" chk=000138118-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 000138118 1 2 3 4 5 6 7 8 9 10 11 12 28 12 12 12 1 1 1 1 1 1 1 1 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (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| 0.000150 0.000077 0.024252 0.010837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.037126e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 155.1510974569 64 140 64 20 20 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 64.1176 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:12Si3CCC3HHHHHHHH/rB:s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;;;;;;;;;;;; 0.000000 1.905509 0.000000 1.905516 3.217953 0.000000 1.740965 3.196590 3.196067 0.000000 2.511718 1.103686 4.150128 3.250875 0.000000 2.526297 1.105644 3.456618 3.905699 1.788863 0.000000 2.526593 1.105634 3.466301 3.900483 1.788893 1.784079 0.000000 2.511445 4.149948 1.103698 3.249705 4.973606 4.451466 4.454429 0.000000 2.526617 3.457084 1.105634 3.907029 4.452128 3.775891 3.344077 1.788945 0.000000 2.526656 3.466370 1.105666 3.898482 4.454537 3.343635 3.803977 1.788820 1.784066 0.000000 2.504170 4.199689 3.415198 1.096638 4.339817 4.852848 4.848758 3.098107 4.168396 4.155950 0.000000 2.504367 3.416344 4.199407 1.096628 3.100020 4.167773 4.158691 4.338718 4.854367 4.847220 1.854816 0.000000 C3H8Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 64.1176 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:12Si3CCC3HHHHHHHH/rB:s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;;;;;;;;;;;; 5.8463937 5.5654556 2.9583121 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= 990 NPrTT= 4572 LenC2= 986 LenP2D= 3527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 6.40D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -407.924633140229 -408.051902241855 -0.127269101626 -408.199716578413 -0.147814336558 -408.215284450155 -0.015567871742 -408.229745766624 -0.014461316469 -408.229868022199 -0.000122255575 -408.229870066586 -0.000002044387 -408.229870237765 -0.000000171179 -408.229873769142 -0.000003531376 -408.229873788885 -0.000000019744 -408.229873781366 0.000000007519 -408.229873790562 -0.000000009195 -408.229873791406 -0.000000000844 -408.229873791410 -0.000000000005 -408.229873791410 0.000000000000 -408.229873791 15 4.065949235792e+02 -1.274365117285e+03 3.043892224574e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3082052. IVT= 31738 IEndB= 31738 NGot= 939524096 MDV= 937328119 LenX= 937328119 LenY= 937323582 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= 2080 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3052220. 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.26D-15 2.56D-09 XBig12= 2.02D+02 1.26D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.26D-15 2.56D-09 XBig12= 3.63D+01 1.88D+00. 36 vectors produced by pass 2 Test12= 2.26D-15 2.56D-09 XBig12= 1.75D-01 1.05D-01. 35 vectors produced by pass 3 Test12= 2.26D-15 2.56D-09 XBig12= 4.66D-05 2.50D-03. 11 vectors produced by pass 4 Test12= 2.26D-15 2.56D-09 XBig12= 4.56D-09 1.70D-05. 2 vectors produced by pass 5 Test12= 2.26D-15 2.56D-09 XBig12= 6.36D-13 2.31D-07. 1 vectors produced by pass 6 Test12= 2.26D-15 2.56D-09 XBig12= 7.91D-17 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 157 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 58.224 0.051 77.402 0.004 0.026 41.511 84.100 0.208 164.156 0.008 0.137 64.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT99.900S Mon Oct 2 23:26:56 2017 -65.43458 -9.88650 -9.88648 -9.86403 -5.05884 -3.47095 -3.46864 -3.46743 -0.64652 -0.62291 -0.57826 -0.41256 -0.37010 -0.36923 -0.36651 -0.35611 -0.34166 -0.28986 -0.27833 -0.17827 -0.03529 0.01953 0.06860 0.08370 0.12664 0.13935 0.14485 0.16874 0.18227 0.18850 0.21022 0.23009 0.25603 0.26952 0.26990 0.27497 0.27566 0.32489 0.34195 0.36643 0.38121 0.43397 0.46779 0.49454 0.53335 0.83037 0.85401 0.91806 0.98215 1.04597 1.04882 1.06077 1.09597 1.12133 1.13468 1.22914 4.78360 4.97556 4.99313 5.44507 22.55625 22.58450 22.60893 142.77733 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si C C C H H H H H H H H 1.123111 -1.058805 -1.058832 -0.988167 0.255100 0.252551 0.252969 0.255082 0.252493 0.253015 0.230727 0.230755 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Si C C C 1.123111 -0.298185 -0.298242 -0.526684 0.00000 -1.82800259e-03 -6.85738932e-01 -4.81047004e-04 5.82244271e+01 5.12157476e-02 7.74015196e+01 3.50178601e-03 2.64795442e-02 4.15108436e+01 -20.5179 0.0031 0.0034 0.0035 16.4872 17.6194 85.8367 106.8746 165.7647 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 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 85.4486 106.8716 165.7229 199.7051 220.2843 543.9977 598.5926 705.9073 733.3785 735.3078 835.4925 866.7171 874.5234 886.6142 1006.4752 1306.7632 1312.4324 1382.8558 1443.0413 1449.2575 1454.0077 1456.5606 2984.5398 2985.6220 3077.2525 3077.9238 3100.2256 3102.7184 3102.7927 3210.2136 1.0220 1.0849 3.6969 2.5195 2.3768 1.0080 4.1715 2.2756 1.2409 1.4245 1.1829 1.2732 1.5406 1.6637 3.3877 1.1910 1.1795 1.1665 1.0555 1.0514 1.0493 1.0478 1.0344 1.0343 1.0980 1.0981 1.0561 1.0981 1.0982 1.1118 0.0044 0.0073 0.0598 0.0592 0.0680 0.1758 0.8806 0.6681 0.3932 0.4538 0.4865 0.5635 0.6942 0.7706 2.0219 1.1982 1.1970 1.3143 1.2950 1.3011 1.3070 1.3097 5.4289 5.4323 6.1258 6.1293 5.9806 6.2282 6.2291 6.7507 0.0000 0.0149 0.5784 0.0594 6.9563 0.0000 2.9677 1.5953 135.6189 9.5217 0.0014 2.0441 16.3655 130.2222 67.2959 41.7484 15.4957 14.0153 0.0038 5.4592 30.3864 15.0054 15.5398 10.2634 0.0810 19.1212 2.4687 10.9959 7.6067 6.2664 14 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.38 -0.18 0.30 0.24 0.18 -0.31 0.23 0.00 0.00 0.37 0.18 0.30 -0.23 -0.18 -0.30 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.40 0.18 -0.29 -0.20 -0.18 0.30 -0.19 0.00 0.00 0.41 0.18 0.30 -0.20 -0.19 -0.30 -0.20 0.00 0.00 -0.09 0.00 0.00 -0.09 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