Gaussian 09 GINC-KIMIK2075 CBGUSER 000140360 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.22539999999998 0 1 AuxInfo=1/0/N:4,5,6,8,7,9,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3/rA:21SSiC3CCCC3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s1s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12948.inp" -scrdir="/scratch/" chk=000140360.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 28 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 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 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 1 2 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 3 9 3 4 5 6 7 10 11 12 13 14 15 16 17 18 8 19 9 20 21 1.6937 1.7124 1.9009 1.8791 1.8794 1.8761 1.3483 1.0941 1.0941 1.0941 1.094 1.094 1.094 1.094 1.0944 1.0942 1.4249 1.0827 1.3774 1.0824 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 3 4 4 5 1 1 2 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 3 3 8 7 7 9 1 1 8 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 4 5 6 5 6 6 2 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 19 9 20 20 8 21 21 90.4566 108.8515 108.896 111.3337 109.5287 109.1448 109.0657 114.3752 114.7767 130.8482 110.6859 110.504 110.8007 108.2336 108.3459 108.1791 110.6694 110.5303 110.7206 108.2552 108.3204 108.2566 111.3674 110.2493 110.8975 107.7612 108.479 107.9638 110.6587 125.2266 124.1146 112.0676 124.5745 123.3579 112.0404 120.3364 127.6232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 9 9 3 3 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 2 2 3 3 19 19 7 7 20 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 7 7 7 7 8 8 8 8 3 3 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 7 8 21 1 7 1 7 1 7 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 19 8 19 9 20 9 20 1 21 1 21 179.996 -0.0125 -0.0023 -179.9983 -150.0107 29.9995 90.6344 -89.3553 -29.6536 150.3567 59.9451 179.8313 -60.2761 178.9048 -61.2089 58.6836 -61.7539 58.1324 178.0249 58.9469 178.8666 -61.1787 -59.9853 59.9344 179.889 -179.3753 -59.4556 60.4991 65.4376 -174.9931 -55.4728 -174.3783 -54.809 64.7114 -54.7503 64.819 -175.6607 0.0232 -179.9585 -179.9871 0.0312 -0.0244 -179.9988 179.9575 -0.0168 0.0155 -179.9888 179.9902 -0.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 126 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= 3741 NPrTT= 17614 LenC2= 3578 LenP2D= 11703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.53D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00345 0.01038 0.01044 0.01497 0.01975 0.02137 0.02251 0.02884 0.03579 0.03934 0.05728 0.05831 0.05946 0.05996 0.06001 0.06028 0.06065 0.06097 0.11543 0.14748 0.15156 0.15838 0.15985 0.15998 0.16000 0.16002 0.16008 0.16011 0.16027 0.16062 0.16277 0.17006 0.18904 0.20630 0.20816 0.20898 0.21717 0.23030 0.26097 0.29326 0.33207 0.34286 0.34338 0.34340 0.34347 0.34351 0.34355 0.34376 0.34415 0.35294 0.35728 0.35963 0.36199 0.44834 0.47895 0.56905 RFO step: Lambda=-6.78297789D-08. 1 2 3 0.00133989 0.00000162 0.00000000 0.00000153 0.00000019 0.00000019 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 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.43661 3.38896 3.59583 3.61429 3.61620 3.61669 2.63357 2.08851 2.08928 2.08845 2.08786 2.08993 2.08902 2.08888 2.09006 2.08798 2.73028 2.06698 2.61769 2.06537 2.05760 1.59236 1.87053 1.90949 1.91040 1.93149 1.92912 1.91227 2.12344 1.90553 2.25421 1.94140 1.92424 1.94293 1.88118 1.89048 1.88140 1.93484 1.93381 1.93646 1.88957 1.88272 1.88454 1.93697 1.93362 1.93468 1.88480 1.88265 1.88922 2.00770 2.13291 2.14258 1.97670 2.15839 2.14810 1.94249 2.08383 2.25687 3.14020 -0.00010 0.00018 3.14131 3.13096 -0.01221 1.03598 -2.10719 -1.05957 2.08044 1.04673 3.13261 -1.06343 3.12761 -1.06970 1.01745 -1.03391 1.05197 3.13912 1.04570 -3.13905 -1.04587 -1.01151 1.08694 -3.10308 3.14011 -1.04463 1.04854 1.00166 3.09537 -1.09005 3.05801 -1.13147 0.96630 -1.09219 1.00152 3.09928 0.00000 3.14136 -3.14017 0.00120 0.00014 -3.14147 -3.14122 0.00035 -0.00021 -3.14128 3.14140 0.00033 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00005 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00004 0.00001 0.00004 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00001 0.00005 0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00003 -0.00001 0.00000 -0.00008 -0.00008 -0.00015 -0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00005 -0.00001 0.00007 -0.00002 -0.00008 -0.00002 0.00000 -0.00003 -0.00015 0.00009 0.00012 0.00008 -0.00018 0.00004 0.00019 -0.00002 -0.00017 -0.00004 -0.00010 0.00015 -0.00005 0.00007 -0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00015 -0.00012 -0.00001 -0.00002 0.00003 0.00005 0.00000 -0.00005 -0.00004 0.00001 0.00003 0.00004 -0.00029 0.00025 0.00007 -0.00005 0.00011 0.00002 -0.00090 -0.00075 -0.00096 -0.00081 -0.00114 -0.00099 0.00041 0.00025 0.00024 0.00047 0.00032 0.00031 0.00046 0.00030 0.00029 0.00007 0.00011 0.00010 0.00015 0.00018 0.00018 0.00030 0.00033 0.00032 0.00100 0.00107 0.00112 0.00078 0.00085 0.00090 0.00079 0.00086 0.00092 -0.00002 0.00005 -0.00015 -0.00009 0.00010 0.00008 0.00004 0.00002 -0.00014 -0.00004 -0.00012 -0.00002 -0.00018 -0.00009 0.00006 0.00005 -0.00003 0.00000 0.00005 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00006 0.00000 0.00005 0.00000 0.00000 0.00005 0.00002 -0.00004 0.00002 0.00006 -0.00013 0.00006 -0.00003 0.00002 0.00000 -0.00004 0.00009 -0.00002 -0.00006 -0.00002 0.00006 0.00007 -0.00005 0.00004 -0.00002 -0.00002 -0.00003 0.00006 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00014 -0.00011 -0.00004 -0.00003 0.00007 0.00000 0.00007 -0.00007 0.00019 0.00037 -0.00037 -0.00009 -0.00019 -0.00040 -0.00026 -0.00047 -0.00032 -0.00054 0.00066 0.00062 0.00073 0.00066 0.00062 0.00074 0.00070 0.00066 0.00077 0.00041 0.00039 0.00035 0.00037 0.00035 0.00031 0.00044 0.00043 0.00039 0.00219 0.00223 0.00219 0.00215 0.00219 0.00216 0.00218 0.00223 0.00219 -0.00028 -0.00015 -0.00009 0.00004 0.00000 0.00005 -0.00013 -0.00008 0.00029 -0.00003 0.00023 -0.00009 -0.00007 -0.00012 0.00004 0.00004 -0.00011 -0.00008 -0.00010 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00012 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00012 0.00005 0.00013 0.00014 -0.00031 0.00011 0.00016 0.00000 -0.00016 -0.00008 -0.00001 0.00013 -0.00010 0.00005 0.00002 0.00007 -0.00006 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00016 -0.00013 -0.00002 -0.00006 0.00000 0.00002 0.00014 -0.00016 -0.00008 -0.00002 0.00011 0.00004 -0.00022 0.00018 0.00027 0.00032 -0.00027 -0.00007 -0.00109 -0.00115 -0.00122 -0.00128 -0.00146 -0.00152 0.00107 0.00087 0.00098 0.00113 0.00094 0.00105 0.00115 0.00096 0.00107 0.00048 0.00050 0.00045 0.00052 0.00054 0.00048 0.00074 0.00076 0.00071 0.00318 0.00330 0.00332 0.00293 0.00304 0.00306 0.00297 0.00309 0.00311 -0.00030 -0.00011 -0.00024 -0.00005 0.00010 0.00014 -0.00009 -0.00006 0.00015 -0.00008 0.00012 -0.00011 3.43654 3.38884 3.59588 3.61433 3.61609 3.61661 2.63347 2.08851 2.08930 2.08842 2.08784 2.08991 2.08902 2.08890 2.09003 2.08798 2.73041 2.06696 2.61766 2.06535 2.05759 1.59238 1.87041 1.90954 1.91053 1.93163 1.92881 1.91237 2.12361 1.90553 2.25405 1.94132 1.92422 1.94306 1.88107 1.89053 1.88143 1.93491 1.93375 1.93647 1.88959 1.88270 1.88452 1.93701 1.93378 1.93454 1.88479 1.88259 1.88922 2.00772 2.13305 2.14242 1.97662 2.15836 2.14821 1.94253 2.08360 2.25705 3.14047 0.00022 -0.00009 3.14124 3.12987 -0.01337 1.03476 -2.10847 -1.06103 2.07892 1.04780 3.13348 -1.06245 3.12874 -1.06876 1.01849 -1.03275 1.05293 3.14018 1.04618 -3.13854 -1.04542 -1.01099 1.08747 -3.10259 3.14085 -1.04387 1.04924 1.00484 3.09867 -1.08673 3.06093 -1.12842 0.96936 -1.08922 1.00461 3.10239 -0.00030 3.14126 -3.14042 0.00115 0.00025 -3.14134 -3.14131 0.00029 -0.00006 -3.14136 3.14152 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000016 0.005732 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.393363e-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 R21 1 1 2 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 3 9 3 4 5 6 7 10 11 12 13 14 15 16 17 18 8 19 9 20 21 1.8186 1.7934 1.9028 1.9126 1.9136 1.9139 1.3936 1.1052 1.1056 1.1052 1.1048 1.1059 1.1055 1.1054 1.106 1.1049 1.4448 1.0938 1.3852 1.0929 1.0888 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 3 4 4 5 1 1 2 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 3 3 8 7 7 9 1 1 8 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 4 5 6 5 6 6 2 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 19 9 20 20 8 21 21 91.2354 107.1735 109.4057 109.4579 110.666 110.5305 109.5649 121.6644 109.1789 129.1567 111.234 110.2506 111.3215 107.7836 108.3166 107.7964 110.8584 110.7991 110.9509 108.2647 107.872 107.976 110.98 110.7881 110.8488 107.9912 107.868 108.2445 115.0327 122.2067 122.7606 113.2565 123.6664 123.0771 111.2964 119.3945 129.3092 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 9 9 3 3 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 2 2 3 3 19 19 7 7 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 7 7 7 7 8 8 8 3 3 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 7 8 21 1 7 1 7 1 7 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 19 8 19 9 20 9 20 1 21 1 179.9201 -0.0056 0.0102 179.9835 179.3909 -0.6996 59.3575 -120.7331 -60.709 119.2005 59.9733 179.4854 -60.9299 179.1986 -61.2893 58.2954 -59.2386 60.2735 179.8582 59.9141 -179.854 -59.9242 -57.955 62.2769 -177.7933 179.9149 -59.8532 60.0766 57.3908 177.3518 -62.4553 175.2108 -64.8283 55.3647 -62.5781 57.3828 177.5757 -0.0002 179.9869 -179.9186 0.0685 0.0082 -179.9931 -179.9788 0.0199 -0.0122 -179.9822 179.9891 -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|-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 0 144.22539999999998 AuxInfo=1/0/N:4,5,6,8,7,9,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3/rA:21SSiC3CCCC3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s1s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.023154 0.000000 1.693707 1.900882 0.000000 4.536547 1.879141 3.074554 0.000000 3.987149 1.879432 3.075644 3.069949 0.000000 3.394485 1.876149 3.118998 3.059993 3.058727 0.000000 2.569144 2.963743 1.348274 3.542981 3.957611 4.381842 0.000000 2.568930 4.153768 2.281154 4.915375 5.077538 5.291669 1.424876 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H 1S 2S 11 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|11 H 1S|2S|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|21 H 1S|2S 0.74102 1.22739 0.97707 1.00753 1.09256 0.82359 1.79291 1.80069 1.80523 0.21067 0.20920 0.20945 0.64275 0.74562 0.79239 0.28389 0.48257 0.81432 0.74951 1.22060 0.89568 1.08567 0.80372 0.21849 1.97371 1.97619 1.97646 0.01100 0.00956 0.00958 0.42308 0.45258 0.45306 0.09237 0.15430 0.13139 1.17430 0.81401 0.73074 0.75307 0.98585 0.85322 0.82261 0.15682 -0.01095 0.32437 1.17412 0.81443 0.70581 0.81577 0.91650 0.93923 0.92311 0.23691 0.26092 0.24008 1.17413 0.81441 0.70617 0.81422 0.91442 0.91394 0.94786 0.21963 0.22937 0.27116 1.17411 0.81443 0.70498 0.82103 0.91566 0.94200 0.92425 0.23771 0.26116 0.23691 1.17434 0.81408 0.75194 0.49754 0.90269 0.94669 0.79756 -0.01028 0.14944 0.22160 1.17439 0.81419 0.75857 0.43950 0.92791 0.90777 0.78929 0.10023 0.01477 0.24291 1.17433 0.81418 0.75896 0.60615 0.89219 0.92118 0.83994 0.14546 0.10430 0.31364 0.50674 0.24831 0.50714 0.25455 0.50804 0.25603 0.50705 0.25082 0.50730 0.25835 0.50715 0.25107 0.50725 0.24841 0.50649 0.25287 0.50633 0.24657 0.51708 0.22380 0.51651 0.23288 0.51188 0.21766 -0.2508 0.4208 -0.0529 0.4927 -64.5064 -68.0284 -73.4442 0.2073 0.1978 0.1160 4.1533 0.6313 -4.7845 0.2073 0.1978 0.1160 45.2578 32.9862 -4.1899 19.3539 5.3924 -0.6133 6.8475 8.0695 4.0641 -0.2658 -1466.8068 -577.6317 -344.7266 26.7492 2.1540 37.0663 0.2845 8.5106 0.1399 -351.2563 -351.1706 -159.1701 1.2303 -7.9225 10.4571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.22539999999998 AuxInfo=1/0/N:4,5,6,8,7,9,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3/rA:21SSiC3CCCC3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s1s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.249778 0.000000 1.818575 1.902833 0.000000 4.806563 1.912600 3.070500 0.000000 3.874116 1.913613 3.114861 3.146953 0.000000 3.890286 1.913870 3.116075 3.144588 3.126932 0.000000 2.629567 2.985288 1.393628 3.429861 4.255124 4.245696 0.000000 2.634288 4.246835 2.394503 4.874279 5.326051 5.320668 1.444804 0.000000 1.793361 4.450020 2.581471 5.547253 5.281629 5.286168 2.363637 1.385222 0.000000 5.039915 2.531923 3.279636 1.105194 4.109156 3.360009 3.354729 4.751973 5.560507 0.000000 5.681762 2.518773 4.039243 1.105602 3.364822 3.353300 4.523925 5.966242 6.577047 1.786114 0.000000 5.042258 2.533087 3.289255 1.105161 3.356646 4.108135 3.376049 4.770329 5.571218 1.791797 1.786233 0.000000 4.149078 2.527489 3.326907 3.346651 1.104847 4.090474 4.216996 5.233674 5.301637 4.360516 3.655893 3.181663 0.000000 4.899383 2.527452 4.078731 3.382041 1.105942 3.336835 5.198099 6.353580 6.351315 4.393607 3.227705 3.684237 1.791562 0.000000 3.530789 2.529186 3.328656 4.106581 1.105464 3.340928 4.595358 5.444349 5.113804 4.974032 4.381190 4.363455 1.786726 1.788792 0.000000 3.526226 2.529765 3.309474 4.103723 3.362680 1.105390 4.561443 5.409500 5.089475 4.354415 4.380087 4.973472 4.371463 3.674542 3.202330 0.000000 4.899476 2.527587 4.079185 3.400788 3.316116 1.106014 5.197843 6.352823 6.350540 3.722093 3.238670 4.404891 4.335081 3.147848 3.613144 1.788964 0.000000 4.207770 2.527639 3.349789 3.322613 4.090003 1.104913 4.219794 5.251050 5.342580 3.162645 3.608444 4.345530 4.960112 4.341392 4.363158 1.786674 1.791447 0.000000 3.689419 3.225366 2.182538 3.012074 4.589246 4.571620 1.093799 2.234766 3.388541 2.774121 4.108469 2.806487 4.468724 5.406991 5.146898 5.108138 5.406651 4.448016 0.000000 3.691081 5.203222 3.419171 5.570230 6.307861 6.298584 2.243379 1.092946 2.183100 5.333173 6.675700 5.355269 6.124946 7.321464 6.482465 6.442386 7.320483 6.133926 2.642592 0.000000 2.513667 5.475286 3.641139 6.634108 6.185711 6.192901 3.421544 2.239509 1.088834 6.636921 7.657694 6.646332 6.192016 7.264333 5.890817 5.868812 7.263460 6.240201 4.403971 2.672504 0.000000 1.9092171 0.7680027 0.6675457 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= 129 129 129 129 129 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 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= 3741 NPrTT= 17614 LenC2= 3562 LenP2D= 11592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.68D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -960.435740835152 -960.529828287101 -0.094087451949 -960.822543797965 -0.292715510865 -960.816749377902 0.005794420063 -960.857000514389 -0.040251136487 -960.857338745490 -0.000338231101 -960.857429973802 -0.000091228312 -960.857453698704 -0.000023724901 -960.857454784712 -0.000001086008 -960.857561047944 -0.000106263233 -960.857561199761 -0.000000151817 -960.857561192378 0.000000007384 -960.857561208354 -0.000000015976 -960.857561208604 -0.000000000251 -960.857561208715 -0.000000000111 -960.857561208718 -0.000000000003 -960.857561208722 -0.000000000004 -960.857561209 17 9.582064886247e+02 -3.486606852660e+03 9.590140600971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.86777370e-02 1.65539029e-01 -2.08048668e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003301907 -0.056018030 -0.000348711 0.002788312 0.010938844 0.001428784 -0.082260306 0.005877586 -0.002457357 0.000721903 0.002518731 -0.001262955 -0.000746211 0.000019257 0.003159030 0.002265127 -0.004225587 -0.002283091 0.020031111 0.024656732 0.000428584 0.013902509 0.006535693 0.000407917 0.043262048 0.002487164 0.000477140 0.001800076 0.001367301 -0.006803647 -0.007375748 0.000677839 -0.000254786 0.001191226 0.007108538 0.002338832 0.001967378 0.005295996 0.004446328 -0.007854146 -0.000405729 0.001192769 0.002167959 -0.005243736 0.004701418 0.001822343 -0.006995396 0.002157064 -0.007177885 0.000344535 -0.000094080 0.002133583 -0.001954907 -0.006655611 -0.002645303 0.005381025 -0.000466080 0.005719459 0.003687337 -0.000079256 0.004984660 -0.002053194 -0.000032293 0.082260306 0.014833685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -960.875761350193 -960.875834404829 -0.000073054635 -960.875834868956 -0.000000464128 -960.876062927126 -0.000228058170 -960.876062859135 0.000000067991 -960.876063069208 -0.000000210073 -960.876063126190 -0.000000056982 -960.876063150924 -0.000000024735 -960.876063151689 -0.000000000765 -960.876063151792 -0.000000000103 -960.876063151809 -0.000000000017 -960.876063151819 -0.000000000010 -960.876063152 12 9.573520922520e+02 -3.451707222942e+03 9.420816297151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 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 -88.109584 -65.442917 -9.925314 -9.913166 -9.907661 -9.906395 -9.874011 -9.870245 -9.870195 -7.711079 -5.732998 -5.727963 -5.723043 -5.063722 -3.474858 -3.473774 -3.473551 -0.793618 -0.663369 -0.657398 -0.634571 -0.611813 -0.608685 -0.503734 -0.489428 -0.456914 -0.404832 -0.370533 -0.362976 -0.361818 -0.355323 -0.346188 -0.345321 -0.339267 -0.336363 -0.325860 -0.301398 -0.277634 -0.267166 -0.265652 -0.221245 -0.204550 -0.050026 0.008445 0.022989 0.034249 0.060405 0.082376 0.086540 0.089620 0.118429 0.125164 0.137945 0.138733 0.150760 0.165612 0.174848 0.178558 0.186569 0.187719 0.192882 0.208612 0.230764 0.254484 0.256745 0.258560 0.267480 0.284572 0.287782 0.298641 0.303261 0.305661 0.340014 0.345957 0.357344 0.360771 0.382517 0.395393 0.398756 0.401189 0.432471 0.481410 0.488725 0.503209 0.519535 0.525824 0.539259 0.543482 0.588602 0.604427 0.631057 0.674866 0.739047 0.817850 0.851421 0.874241 0.888952 0.902081 0.903969 0.930270 0.966027 1.034959 1.049460 1.092488 1.098251 1.102919 1.106979 1.137253 1.150106 1.156387 1.196743 1.283660 1.375350 5.003063 5.021032 5.039460 5.101383 5.133579 5.246064 5.593677 7.411799 22.372239 22.508561 22.591426 22.601247 22.602243 22.625306 22.728885 142.945502 191.667157 121.096008 92.155453 15.955861 15.955502 15.956503 15.955644 15.956219 15.956250 15.956250 18.392096 17.454079 17.460528 17.469868 13.056970 12.092951 12.093846 12.095326 1.702078 2.041854 1.473124 1.471028 1.319280 1.316780 1.631819 1.494752 1.185791 1.458992 0.999171 0.920296 1.021599 1.137240 0.959596 1.200701 1.307458 0.995655 1.122114 1.888275 1.527476 1.282853 1.353237 1.609156 1.196369 1.578517 1.933402 1.414546 1.833376 1.127598 1.663644 1.108040 1.228456 1.302182 0.995865 1.003484 0.840021 1.340323 1.021226 1.108494 1.271251 1.289797 1.132452 1.041670 1.311278 1.321234 1.373181 1.428545 1.503482 1.496014 1.535066 1.423844 1.344708 1.556733 1.499091 1.180308 1.293693 1.487130 1.794778 1.421067 1.567700 1.700817 1.161694 2.364571 2.555986 1.594269 2.853591 2.571295 2.144439 2.009495 2.333869 2.668103 2.000586 2.819837 2.431546 2.729297 2.552858 2.814074 2.730532 3.033745 2.909206 2.932509 3.079865 3.081732 2.681815 2.663930 2.570723 2.575321 2.583028 2.720031 2.645767 2.608799 2.592924 2.550537 2.654702 2.831956 9.679932 9.862920 10.147483 13.831901 13.453962 13.764692 22.125855 29.772862 57.402089 57.400930 57.396895 57.391733 57.394187 57.399746 57.387465 369.833643 495.237364 9.573520922520D+02 PT1065.600S 2017-07-13T16:14:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S Si C C C C C C C H H H H H H H H H H H H 0.341143 1.363029 -0.604036 -1.026877 -1.005307 -1.032229 -0.245589 -0.169532 -0.570320 0.244948 0.238307 0.235930 0.242132 0.234352 0.241783 0.244341 0.240641 0.247099 0.259117 0.250605 0.270465 0.00000 -9.90639 -9.87401 -9.87025 -9.87019 -7.71108 -5.73300 -5.72796 -5.72304 -5.06372 -3.47486 -3.47377 -3.47355 -0.79362 -0.66337 -0.65740 -0.63457 -0.61181 -0.60869 -0.50373 -0.48943 -0.45691 -0.40483 -0.37053 -0.36298 -0.36182 -0.35532 -0.34619 -0.34532 -0.33927 -0.33636 -0.32586 -0.30140 -0.27763 -0.26717 -0.26565 -0.22125 -0.20455 -0.05003 0.00844 0.02299 0.03425 0.06041 0.08238 0.08654 0.08962 0.11843 0.12516 0.13795 0.13873 0.15076 0.16561 0.17485 0.17856 0.18657 0.18772 0.19288 0.20861 0.23076 0.25448 0.25675 0.25856 0.26748 0.28457 0.28778 0.29864 0.30326 0.30566 0.34001 0.34596 0.35734 0.36077 0.38252 0.39539 0.39876 0.40119 0.43247 0.48141 0.48873 0.50321 0.51953 0.52582 0.53926 0.54348 0.58860 0.60443 0.63106 0.67487 0.73905 0.81785 0.85142 0.87424 0.88895 0.90208 0.90397 0.93027 0.96603 1.03496 1.04946 1.09249 1.09825 1.10292 1.10698 1.13725 1.15011 1.15639 1.19674 1.28366 1.37535 5.00306 5.02103 5.03946 5.10138 5.13358 5.24606 5.59368 7.41180 22.37224 22.50856 22.59143 22.60125 22.60224 22.62531 22.72889 142.94550 191.66716 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 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 -88.10958 -65.44292 -9.92531 -9.91317 -9.90766 -9.90639 -9.87401 -9.87025 -9.87019 -7.71108 -5.73300 -5.72796 -5.72304 -5.06372 -3.47486 -3.47377 -3.47355 -0.79362 -0.66337 -0.65740 -0.63457 -0.61181 -0.60869 -0.50373 -0.48943 -0.45691 -0.40483 -0.37053 -0.36298 -0.36182 -0.35532 -0.34619 -0.34532 -0.33927 -0.33636 -0.32586 -0.30140 -0.27763 -0.26717 -0.26565 -0.22125 -0.20455 -0.05003 0.00844 0.02299 0.03425 0.06041 0.08238 0.08654 0.08962 0.11843 0.12516 0.13795 0.13873 0.15076 0.16561 0.17485 0.17856 0.18657 0.18772 0.19288 0.20861 0.23076 0.25448 0.25675 0.25856 0.26748 0.28457 0.28778 0.29864 0.30326 0.30566 0.34001 0.34596 0.35734 0.36077 0.38252 0.39539 0.39876 0.40119 0.43247 0.48141 0.48873 0.50321 0.51953 0.52582 0.53926 0.54348 0.58860 0.60443 0.63106 0.67487 0.73905 0.81785 0.85142 0.87424 0.88895 0.90208 0.90397 0.93027 0.96603 1.03496 1.04946 1.09249 1.09825 1.10292 1.10698 1.13725 1.15011 1.15639 1.19674 1.28366 1.37535 5.00306 5.02103 5.03946 5.10138 5.13358 5.24606 5.59368 7.41180 22.37224 22.50856 22.59143 22.60125 22.60224 22.62531 22.72889 142.94550 191.66716 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00011 0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 0.01759 0.02262 0.00004 0.00303 0.00136 -0.00001 0.01316 -0.00426 0.00792 -0.00060 0.00059 -0.00017 0.00287 -0.00362 -0.00003 -0.00123 0.00146 -0.00002 0.00000 -0.01039 -0.00001 0.00001 0.00056 0.00000 0.00000 -0.00001 -0.00056 -0.00003 0.01374 -0.00184 0.00500 -0.00028 -0.00633 0.00102 -0.00034 -0.00241 0.00120 0.00077 -0.00186 -0.00545 -0.00274 -0.00042 -0.00052 0.00030 -0.00015 -0.00143 0.00174 0.00012 -0.00142 -0.00250 0.00003 0.00162 -0.00009 -0.00359 -0.00542 0.00014 -0.00165 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0.02009 2.30481 0.78209 -1.12928 0.86739 -0.87891 -0.07683 0.50294 0.41658 -0.01431 0.00167 -0.00148 -0.21307 -0.00127 -0.02700 -0.03594 -0.05320 0.24437 0.09644 2.78927 -0.26243 -1.02695 2.27514 -2.37002 -1.60353 -0.00212 -0.10319 0.15657 0.00173 -0.03584 0.26485 0.09677 -0.21329 -0.03112 -0.07404 0.01507 -0.00094 -0.00526 -0.01055 0.04276 0.01341 -0.04333 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 11 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|11 H 1S|2S|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|21 H 1S|2S 0.74106 1.22733 0.97799 1.00749 1.08952 0.86771 1.79076 1.80008 1.80456 0.21147 0.21010 0.20993 0.60784 0.72691 0.77727 0.33011 0.61093 0.79821 0.74952 1.22060 0.89574 1.08586 0.80611 0.25464 1.97294 1.97562 1.97574 0.01135 0.00987 0.00988 0.41669 0.44898 0.44898 0.09060 0.14150 0.13875 1.17453 0.81397 0.73038 0.82144 0.95117 0.80310 0.79902 0.13811 0.06790 0.26296 1.17417 0.81446 0.70431 0.82908 0.90926 0.92894 0.91317 0.24961 0.27071 0.23812 1.17418 0.81445 0.70449 0.82592 0.90821 0.90961 0.93072 0.22809 0.23249 0.27306 1.17418 0.81445 0.70450 0.82600 0.90793 0.92364 0.91675 0.22690 0.26125 0.24513 1.17442 0.81411 0.75557 0.50922 0.89109 0.90450 0.80950 -0.02881 0.15950 0.22757 1.17442 0.81422 0.75838 0.44590 0.91528 0.88434 0.80862 0.08028 0.05199 0.20128 1.17445 0.81419 0.75650 0.63825 0.87285 0.88345 0.83363 0.14849 0.12661 0.27023 0.50326 0.25635 0.50287 0.25677 0.50320 0.25580 0.50271 0.25502 0.50284 0.26643 0.50279 0.25645 0.50279 0.25610 0.50281 0.26659 0.50274 0.25556 0.51350 0.23382 0.51144 0.24497 0.50742 0.22871 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S Si C C C C C C C H H H H H H H H H H H H 0.210737 1.346623 -0.562588 -1.031821 -1.001227 -1.000741 -0.216684 -0.134717 -0.518648 0.240395 0.240355 0.241004 0.242277 0.230728 0.240763 0.241104 0.230599 0.241695 0.252682 0.243587 0.263877 0.00000 -1.48663432e-01 2.98569846e-01 -1.43364277e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3779 0.7589 -0.3644 0.9228 -63.1598 -69.5703 -72.9913 0.3530 -0.0952 -2.0208 5.4140 -0.9965 -4.4175 0.3530 -0.0952 -2.0208 46.3294 31.5515 -29.9629 14.4120 6.9464 -6.7963 6.4756 10.8449 -7.8990 -4.9051 -1532.1985 -573.8638 -414.1632 24.6082 -13.5303 44.0431 49.6433 -16.8256 57.4679 -370.9114 -371.2941 -163.6502 0.8326 -16.9832 10.4408 0 -960.8760632 2.63E-9 2.272E-5 4.0251693,-0.7408843,-3.284285,0.2624567,-0.0707869,-1.502411 C01 [X(C7H12S1Si1)] -0.1486634 0.2985698 -0.1433643 @ 0.000005394 0.000043316 -0.000010298 -0.000042646 -0.000023511 0.000034590 -0.000007525 -0.000027601 -0.000004248 -0.000024132 0.000000408 0.000015007 0.000046904 0.000002590 -0.000009603 0.000002061 0.000022894 0.000009373 -0.000020985 0.000007007 -0.000022638 0.000058701 0.000028895 0.000000049 -0.000048551 -0.000074962 0.000039494 -0.000003492 0.000002037 -0.000023355 -0.000012358 0.000019716 -0.000018296 0.000029853 0.000000101 0.000003037 -0.000009330 0.000009677 0.000011222 -0.000017321 -0.000000869 -0.000007794 -0.000000553 -0.000001489 0.000015280 -0.000006254 -0.000016212 0.000021088 -0.000008661 0.000005793 -0.000026947 0.000027012 -0.000026749 -0.000009111 0.000024555 0.000012362 -0.000008401 -0.000005675 0.000006329 -0.000003893 0.000013002 0.000010267 -0.000004559 144.22539999999998 AuxInfo=1/0/N:4,5,6,8,7,9,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3/rA:21SSiC3CCCC3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s1s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000140360 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12SSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.22539999999998 0 1 AuxInfo=1/0/N:4,5,6,8,7,9,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3/rA:21SSiC3CCCC3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s1s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2827.inp" -scrdir="/scratch/" chk=000140360-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 000140360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 28 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000141 0.000042 0.060211 0.017483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.286681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.3974465766 130 288 130 42 42 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 0 144.22539999999998 AuxInfo=1/0/N:4,5,6,8,7,9,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3/rA:21SSiC3CCCC3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s1s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.249778 0.000000 1.818576 1.902833 0.000000 4.806563 1.912600 3.070500 0.000000 3.874116 1.913612 3.114861 3.146952 0.000000 3.890286 1.913870 3.116074 3.144587 3.126932 0.000000 2.629568 2.985288 1.393628 3.429862 4.255124 4.245695 0.000000 2.634288 4.246836 2.394503 4.874279 5.326051 5.320667 1.444804 0.000000 1.793361 4.450020 2.581471 5.547253 5.281628 5.286167 2.363637 1.385221 0.000000 5.039915 2.531923 3.279635 1.105194 4.109156 3.360008 3.354729 4.751973 5.560507 0.000000 5.681763 2.518773 4.039243 1.105602 3.364823 3.353300 4.523926 5.966243 6.577047 1.786114 0.000000 5.042259 2.533087 3.289255 1.105162 3.356647 4.108135 3.376049 4.770329 5.571217 1.791797 1.786234 0.000000 4.149078 2.527489 3.326907 3.346651 1.104847 4.090474 4.216996 5.233674 5.301636 4.360516 3.655894 3.181663 0.000000 4.899383 2.527452 4.078731 3.382041 1.105942 3.336835 5.198099 6.353580 6.351315 4.393607 3.227706 3.684238 1.791563 0.000000 3.530789 2.529185 3.328655 4.106580 1.105464 3.340928 4.595358 5.444348 5.113803 4.974031 4.381190 4.363455 1.786726 1.788792 0.000000 3.526226 2.529765 3.309473 4.103723 3.362680 1.105389 4.561443 5.409499 5.089474 4.354415 4.380087 4.973472 4.371463 3.674542 3.202330 0.000000 4.899476 2.527588 4.079184 3.400788 3.316117 1.106014 5.197843 6.352823 6.350539 3.722093 3.238670 4.404892 4.335082 3.147848 3.613144 1.788964 0.000000 4.207769 2.527639 3.349788 3.322613 4.090002 1.104912 4.219794 5.251049 5.342579 3.162646 3.608445 4.345530 4.960112 4.341392 4.363157 1.786673 1.791447 0.000000 3.689420 3.225366 2.182539 3.012074 4.589247 4.571620 1.093799 2.234766 3.388542 2.774121 4.108470 2.806487 4.468725 5.406992 5.146898 5.108138 5.406651 4.448015 0.000000 3.691081 5.203222 3.419172 5.570229 6.307861 6.298583 2.243379 1.092946 2.183100 5.333173 6.675700 5.355269 6.124946 7.321465 6.482465 6.442385 7.320482 6.133926 2.642592 0.000000 2.513667 5.475287 3.641139 6.634108 6.185711 6.192901 3.421544 2.239508 1.088834 6.636922 7.657695 6.646332 6.192015 7.264333 5.890817 5.868812 7.263460 6.240200 4.403971 2.672504 0.000000 C7H12SSi 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 0 144.22539999999998 AuxInfo=1/0/N:4,5,6,8,7,9,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3/rA:21SSiC3CCCC3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s1s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9092173 0.7680027 0.6675457 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= 3741 NPrTT= 17614 LenC2= 3562 LenP2D= 11592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.68D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -960.488257632976 -960.558542962842 -0.070285329866 -960.834829214840 -0.276286251998 -960.822389097664 0.012440117176 -960.875231663553 -0.052842565889 -960.875807934557 -0.000576271004 -960.875906100138 -0.000098165581 -960.875955050233 -0.000048950096 -960.875958291548 -0.000003241315 -960.876064215384 -0.000105923836 -960.876064324044 -0.000000108660 -960.876064305120 0.000000018924 -960.876064340431 -0.000000035311 -960.876064343876 -0.000000003445 -960.876064344101 -0.000000000225 -960.876064344126 -0.000000000025 -960.876064344127 0.000000000000 -960.876064344 17 9.573520817547e+02 -3.451707062402e+03 9.420814697269e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387125. 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= 8515 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= 5.60D-15 1.52D-09 XBig12= 2.20D+02 1.03D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 7.33D+01 2.41D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 1.02D+00 1.53D-01. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 5.10D-04 2.95D-03. 34 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 4.68D-08 3.31D-05. 5 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 2.52D-12 2.69D-07. 2 vectors produced by pass 6 Test12= 5.60D-15 1.52D-09 XBig12= 3.65D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 293 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.591 -2.263 116.109 0.004 -0.012 78.122 239.800 -2.971 238.079 -0.025 -0.067 118.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT538.100S 2017-07-13T16:17:36.000+02:00 -88.10959 -65.44291 -9.92532 -9.91318 -9.90767 -9.90641 -9.87401 -9.87025 -9.87019 -7.71108 -5.73300 -5.72797 -5.72305 -5.06372 -3.47486 -3.47377 -3.47355 -0.79362 -0.66338 -0.65740 -0.63457 -0.61181 -0.60868 -0.50374 -0.48943 -0.45692 -0.40483 -0.37053 -0.36297 -0.36182 -0.35533 -0.34619 -0.34532 -0.33927 -0.33636 -0.32587 -0.30141 -0.27764 -0.26716 -0.26565 -0.22125 -0.20456 -0.05003 0.00844 0.02298 0.03426 0.06040 0.08238 0.08655 0.08961 0.11842 0.12517 0.13794 0.13873 0.15076 0.16561 0.17485 0.17856 0.18657 0.18773 0.19289 0.20861 0.23077 0.25447 0.25674 0.25856 0.26747 0.28457 0.28778 0.29863 0.30326 0.30567 0.34001 0.34595 0.35735 0.36074 0.38251 0.39539 0.39872 0.40119 0.43246 0.48144 0.48868 0.50319 0.51955 0.52580 0.53922 0.54348 0.58860 0.60443 0.63103 0.67489 0.73903 0.81782 0.85142 0.87423 0.88894 0.90208 0.90396 0.93027 0.96602 1.03496 1.04946 1.09249 1.09825 1.10292 1.10699 1.13725 1.15011 1.15640 1.19674 1.28367 1.37535 5.00306 5.02105 5.03946 5.10136 5.13357 5.24603 5.59368 7.41178 22.37223 22.50855 22.59143 22.60125 22.60225 22.62530 22.72888 142.94551 191.66715 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 S Si C C C C C C C H H H H H H H H H H H H 0.210780 1.346935 -0.562814 -1.031847 -1.001332 -1.000752 -0.216723 -0.134777 -0.518559 0.240395 0.240357 0.240982 0.242275 0.230740 0.240769 0.241092 0.230593 0.241684 0.252719 0.243628 0.263856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S Si C C C C C C C 0.210780 1.346935 -0.562814 -0.310114 -0.287548 -0.287384 0.035996 0.108851 -0.254703 0.00000 1.78765074e-01 3.15910357e-01 -4.82612776e-04 1.39591038e+02 -2.26334182e+00 1.16109444e+02 4.29013686e-03 -1.15478409e-02 7.81216788e+01 -12.7860 -2.4399 -0.0004 0.0012 0.0019 9.0272 21.9046 90.2916 105.9221 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 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