Gaussian 09 GINC-KIMIK2062 CBGUSER 000083378 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.1497 0 1 AuxInfo=1/0/N:7,3,4,5,6,2,1/E:(2,3,4)/CRV:1.2,5.2/rA:19SiCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28846.inp" -scrdir="/scratch/" chk=000083378.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 000083378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 7 19 1.8752 1.8754 1.8753 1.8752 1.4699 1.0959 1.0959 1.0941 1.094 1.094 1.0941 1.0941 1.0939 1.094 1.0941 1.0941 1.2009 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 8 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 4 5 4 5 5 6 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 109.4524 109.4735 109.4882 109.465 109.478 109.4701 113.5002 108.8837 108.8782 109.3326 109.3365 106.6836 110.6728 110.6764 110.6821 108.2425 108.2334 108.2407 110.5929 110.678 110.9185 108.189 108.1166 108.2456 110.9213 110.6728 110.5944 108.2501 108.1177 108.1844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 2 6 2 6 6 7 6 7 7 19 7 19 15 15 15 15 -1 -1 -2 -2 180.5716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9642 179.6654 180.0119 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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 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 8 9 6 8 9 6 8 9 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 -179.9945 -57.9714 57.9815 -60.0121 62.0109 177.9638 59.9984 -177.9786 -62.0257 -60.0153 59.986 179.9912 179.9972 -60.0015 60.0036 59.9981 179.9995 -59.9954 -178.341 -58.4578 61.7097 -58.3664 61.5168 -178.3157 61.6375 -178.4793 -58.3119 -61.6945 58.4769 178.352 178.314 -61.5146 58.3605 58.3181 178.4895 -61.6355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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 19 19 19 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= 2485 NPrTT= 11810 LenC2= 2431 LenP2D= 8420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.96D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.01093 0.01095 0.01096 0.02004 0.02672 0.03428 0.05481 0.05724 0.05744 0.05875 0.05969 0.05982 0.06025 0.06036 0.06067 0.06689 0.07906 0.09761 0.12342 0.14370 0.14666 0.14901 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16036 0.16081 0.16143 0.18862 0.20986 0.20988 0.21093 0.22681 0.34144 0.34180 0.34236 0.34343 0.34344 0.34345 0.34349 0.34350 0.34352 0.34360 0.34954 0.37529 0.40792 1.09145 RFO step: Lambda=-2.19561808D-08. 1 2 0.00034860 0.00000010 0.00000039 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.68319 3.61928 3.61046 3.61047 2.77138 2.09466 2.09468 2.08981 2.08981 2.08966 2.08943 2.08944 2.08855 2.08855 2.08944 2.08943 2.33572 2.03035 1.87521 1.89314 1.89315 1.93449 1.93447 1.93155 1.96538 1.89173 1.89171 1.92417 1.92428 1.86329 1.94163 1.94164 1.93361 1.88429 1.88005 1.88005 1.93979 1.94195 1.92638 1.88319 1.88642 1.88403 1.92641 1.94193 1.93980 1.88403 1.88642 1.88318 3.11087 3.16068 3.16079 3.12809 -3.14159 -1.00810 1.00797 -1.04944 1.08405 3.10012 1.04948 -3.10022 -1.08415 -1.05078 1.05079 -3.14159 -3.11640 -1.01484 1.07597 1.01484 3.11641 -1.07596 3.07335 -1.11070 0.98053 -1.15512 0.94401 3.03524 0.99850 3.09763 -1.09433 -0.98067 1.11056 -3.07351 -3.03538 -0.94414 1.15497 1.09418 -3.09777 -0.99866 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00016 0.00006 0.00002 0.00002 -0.00008 -0.00003 -0.00004 -0.00004 -0.00004 0.00003 -0.00001 -0.00005 -0.00003 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00007 0.00014 0.00014 -0.00012 -0.00012 -0.00008 -0.00004 -0.00016 -0.00013 0.00019 0.00009 0.00004 0.00008 0.00008 -0.00025 0.00012 -0.00001 -0.00001 -0.00019 0.00002 0.00006 0.00003 0.00002 0.00007 0.00005 0.00003 -0.00019 0.00007 0.00002 0.00003 -0.00048 0.00037 -0.00024 0.00047 -0.00005 0.00006 -0.00005 -0.00008 0.00003 -0.00008 -0.00001 0.00009 -0.00002 -0.00013 0.00013 0.00000 -0.00027 -0.00001 -0.00014 0.00001 0.00027 0.00014 0.00039 0.00031 0.00045 0.00049 0.00041 0.00055 0.00018 0.00010 0.00025 -0.00045 -0.00031 -0.00039 -0.00055 -0.00041 -0.00049 -0.00024 -0.00010 -0.00018 0.00002 -0.00005 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00010 0.00004 0.00004 -0.00006 -0.00006 -0.00005 -0.00012 0.00001 0.00002 0.00000 -0.00002 0.00013 -0.00002 -0.00002 0.00006 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00009 -0.00003 -0.00005 -0.00003 0.00009 0.00002 0.00000 -0.00003 -0.00004 -0.00004 0.00009 -0.00013 -0.00027 -0.00003 -0.00001 -0.00008 0.00009 0.00000 -0.00007 0.00010 -0.00001 -0.00008 0.00008 0.00004 -0.00004 0.00000 -0.00003 -0.00012 -0.00007 0.00011 0.00003 0.00007 0.00001 -0.00002 0.00001 0.00012 0.00009 0.00012 -0.00003 -0.00006 -0.00003 0.00000 0.00003 0.00000 -0.00011 -0.00008 -0.00012 0.00004 0.00007 0.00003 0.00018 0.00001 0.00001 0.00000 -0.00010 -0.00006 -0.00008 -0.00003 -0.00004 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00017 0.00018 0.00018 -0.00018 -0.00018 -0.00013 -0.00015 -0.00015 -0.00012 0.00019 0.00007 0.00016 0.00007 0.00006 -0.00019 0.00006 0.00000 0.00000 -0.00019 0.00004 0.00014 -0.00001 -0.00003 0.00004 0.00014 0.00004 -0.00019 0.00004 -0.00002 -0.00001 -0.00039 0.00024 -0.00051 0.00043 -0.00005 -0.00002 0.00004 -0.00007 -0.00004 0.00002 -0.00003 0.00001 0.00006 -0.00008 0.00009 0.00000 -0.00030 -0.00013 -0.00022 0.00013 0.00030 0.00021 0.00040 0.00029 0.00046 0.00061 0.00050 0.00067 0.00015 0.00004 0.00022 -0.00045 -0.00029 -0.00040 -0.00066 -0.00049 -0.00060 -0.00021 -0.00004 -0.00015 3.68337 3.61929 3.61047 3.61047 2.77129 2.09461 2.09461 2.08977 2.08977 2.08966 2.08942 2.08941 2.08852 2.08852 2.08941 2.08942 2.33575 2.03033 1.87538 1.89332 1.89332 1.93430 1.93428 1.93142 1.96523 1.89158 1.89160 1.92435 1.92435 1.86345 1.94169 1.94170 1.93343 1.88436 1.88005 1.88005 1.93961 1.94199 1.92653 1.88318 1.88640 1.88407 1.92655 1.94197 1.93961 1.88407 1.88640 1.88318 3.11048 3.16092 3.16028 3.12853 3.14155 -1.00811 1.00801 -1.04952 1.08401 3.10014 1.04945 -3.10021 -1.08408 -1.05086 1.05087 -3.14159 -3.11670 -1.01497 1.07576 1.01497 3.11671 -1.07575 3.07375 -1.11041 0.98099 -1.15451 0.94451 3.03591 0.99865 3.09767 -1.09411 -0.98113 1.11027 -3.07391 -3.03604 -0.94464 1.15437 1.09397 -3.09781 -0.99881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000010 0.001032 0.000349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.310791e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 7 19 1.9491 1.9152 1.9106 1.9106 1.4666 1.1084 1.1085 1.1059 1.1059 1.1058 1.1057 1.1057 1.1052 1.1052 1.1057 1.1057 1.236 1.0744 -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 2 2 2 3 3 4 1 1 1 6 6 8 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 4 5 4 5 5 6 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 107.4414 108.469 108.4695 110.838 110.8367 110.6697 112.6081 108.3881 108.3872 110.2466 110.2531 106.7587 111.2471 111.2476 110.7878 107.9621 107.7192 107.7191 111.142 111.2655 110.3736 107.8989 108.0842 107.9472 110.3753 111.2645 111.1423 107.947 108.0838 107.8984 -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 A31 A32 A33 2 6 2 6 7 6 7 19 7 15 15 15 -1 -1 -2 178.2397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.0938 181.0997 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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 8 9 6 8 9 6 8 9 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 17 180.0003 -57.7596 57.7527 -60.1286 62.1114 177.6237 60.1305 -177.6294 -62.1171 -60.2052 60.2056 -179.9997 -178.5567 -58.146 61.6487 58.1463 178.557 -61.6482 176.0901 -63.6384 56.1801 -66.1836 54.0879 173.9065 57.2096 177.481 -62.7004 -56.1884 63.6304 -176.0992 -173.9142 -54.0955 66.175 62.6918 -177.4894 -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 0 100.1497 AuxInfo=1/0/N:7,3,4,5,6,2,1/E:(2,3,4)/CRV:1.2,5.2/rA:19SiCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;;;;; 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-0.00036 -0.00065 -0.58744 -1.01418 0.01916 -0.00096 -0.58366 -1.46164 0.00042 0.54209 -0.00096 -0.69934 0.33919 -0.42138 -0.00044 0.79675 -0.00081 0.37633 -0.83194 -0.00046 -0.00053 0.00526 1.85364 -0.15343 0.00265 -0.07636 2.48734 -0.71018 0.09682 0.17861 -1.82953 -0.00170 1.11729 -0.56168 -1.83862 -0.00010 -0.48665 -0.11866 0.00030 -0.00152 0.34560 -0.00061 -0.23707 0.00002 -0.03193 -0.98446 -3.29366 -0.00037 -0.09916 -0.13709 -0.00030 -0.14756 0.01831 0.00004 -0.01037 0.12594 -0.11377 0.00029 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 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 H 1S 2S 9 H 1S 2S 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 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 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 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 H 1S|2S|9 H 1S|2S|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 0.74952 1.22058 0.89587 1.08551 0.79885 0.26597 1.97488 1.97576 1.97653 0.01039 0.00995 0.00953 0.43426 0.44361 0.45262 0.13367 0.13478 0.15192 1.17409 0.81432 0.70070 0.81585 0.90548 0.93092 0.93262 0.16008 0.20803 0.24357 1.17411 0.81442 0.70417 0.82118 0.94184 0.92782 0.91169 0.26809 0.24507 0.21805 1.17411 0.81443 0.70442 0.82000 0.91560 0.92679 0.93988 0.22805 0.24443 0.25710 1.17411 0.81443 0.70441 0.82003 0.91559 0.92684 0.93985 0.22808 0.24449 0.25700 1.17457 0.81393 0.75637 0.25751 0.91340 0.83519 0.79699 -0.04456 0.09564 0.15429 1.17446 0.81408 0.73266 0.53420 0.93897 0.85880 0.79877 0.17035 0.24489 0.24405 0.50520 0.23743 0.50521 0.23741 0.50729 0.25675 0.50730 0.25672 0.50642 0.25069 0.50704 0.25798 0.50731 0.25970 0.50599 0.23892 0.50596 0.23896 0.50731 0.25968 0.50702 0.25798 0.50473 0.22046 -1.0554 -0.3125 -0.0006 1.1007 -51.3766 -50.8861 -52.7994 1.8383 0.0038 0.0008 0.3107 0.8013 -1.1120 1.8383 0.0038 0.0008 52.0979 -5.7803 -0.0169 13.4663 15.5927 0.0140 9.9710 -7.9980 0.0063 0.0032 -874.9503 -325.4604 -325.1624 21.9054 0.0366 -7.9896 0.0057 0.0056 0.0064 -212.8347 -224.4103 -108.3783 0.0154 -0.0083 2.5093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.1497 AuxInfo=1/0/N:7,3,4,5,6,2,1/E:(2,3,4)/CRV:1.2,5.2/rA:19SiCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.949062 0.000000 1.915239 3.115240 0.000000 1.910572 3.131849 3.149886 0.000000 1.910579 3.131864 3.149866 3.142860 0.000000 2.854349 1.466552 4.432602 3.520729 3.520765 0.000000 3.871489 2.702126 5.587189 4.204106 4.203619 1.236011 0.000000 2.527949 1.108448 3.263015 3.322684 4.078302 2.122391 3.263773 0.000000 2.527943 1.108458 3.262942 4.078287 3.322740 2.122480 3.263489 1.779295 0.000000 2.534996 3.320599 1.105877 4.111483 3.358843 4.690953 5.873101 3.563907 3.085098 0.000000 2.535003 3.320611 1.105878 3.358876 4.111474 4.690962 5.873326 3.085190 3.563821 1.788917 0.000000 2.528682 4.090722 1.105801 3.380549 3.380519 5.300637 6.385320 4.286738 4.286675 1.786094 1.786094 0.000000 2.529163 4.105040 3.423563 1.105676 3.341424 4.521673 5.145772 4.351225 4.956025 4.430279 3.737389 3.287078 0.000000 2.530847 3.371488 3.325583 1.105685 4.105322 3.881655 4.618329 3.185980 4.358885 4.344616 3.158876 3.629588 1.787881 0.000000 2.518341 3.292910 4.101943 1.105214 3.374819 3.192402 3.569675 3.583204 4.312322 4.966890 4.345408 4.404806 1.789602 1.788056 0.000000 2.518370 3.293025 4.101950 3.374774 1.105214 3.192546 3.569174 4.312399 3.583411 4.345424 4.966916 4.404769 3.665638 4.391753 3.235192 0.000000 2.530839 3.371421 3.325600 4.105316 1.105685 3.881587 4.617497 4.358853 3.185947 3.158877 4.344627 3.629629 4.350953 4.973530 4.391746 1.788054 0.000000 2.529174 4.105061 3.423469 3.341507 1.105677 4.521755 5.145452 4.956044 4.351242 3.737255 4.430209 3.286962 3.163638 4.350991 3.665840 1.789598 1.787876 0.000000 4.848344 3.776537 6.621038 4.987611 4.987102 2.310280 1.074414 4.295721 4.295463 6.920185 6.920421 7.375944 5.864106 5.418570 4.191867 4.191318 5.417695 5.863766 0.000000 2.9030699 1.2724746 1.2611298 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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2485 NPrTT= 11810 LenC2= 2430 LenP2D= 8367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.03D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -524.463878012951 -524.577675672423 -0.113797659472 -524.769204277169 -0.191528604746 -524.764332189355 0.004872087813 -524.773055722230 -0.008723532874 -524.773493891919 -0.000438169689 -524.773497961095 -0.000004069176 -524.773401843587 0.000096117508 -524.773401993189 -0.000000149602 -524.773402012429 -0.000000019241 -524.773402042200 -0.000000029771 -524.773402056519 -0.000000014319 -524.773402056735 -0.000000000216 -524.773402056743 -0.000000000007 -524.773402056743 0.000000000000 -524.773402057 15 5.229330110097e+02 -1.944928901356e+03 5.420974762696e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14792955. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.15237842e-01 -1.22928377e-01 -2.37404222e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009161785 0.011940800 0.000071572 0.017972612 -0.003235735 -0.000006073 -0.000771993 -0.004563068 -0.000040498 0.001055919 0.001264827 0.003173814 0.001072286 0.001310028 -0.003196015 -0.060262052 -0.036790595 -0.000024531 0.054948710 0.032678486 0.000030225 -0.000054461 -0.005428869 0.006076675 -0.000044632 -0.005440368 -0.006099855 -0.002109995 -0.005192771 -0.005713488 -0.002107695 -0.005204200 0.005725070 -0.006042756 0.003457029 0.000008659 -0.005844529 0.004502100 0.001041268 0.000045252 -0.002744753 0.007438824 0.005714327 0.004209628 0.000994729 0.005672282 0.004177728 -0.000992143 0.000052726 -0.002733254 -0.007458236 -0.005827511 0.004496072 -0.001027906 0.005693297 0.003296915 -0.000002091 0.060262052 0.013489189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -524.780101641498 -524.780119982860 -0.000018341361 -524.780119506008 0.000000476851 -524.780120042623 -0.000000536614 -524.780120074042 -0.000000031420 -524.780120074156 -0.000000000114 -524.780120074179 -0.000000000023 -524.780120074170 0.000000000009 -524.780120074 8 5.223923134736e+02 -1.931750733623e+03 5.357915440759e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14792066. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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= 5253 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 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 -65.440048 -9.909114 -9.903914 -9.889705 -9.874078 -9.868989 -9.868988 -5.060997 -3.472004 -3.471102 -3.470905 -0.699588 -0.644872 -0.617651 -0.611268 -0.608245 -0.468475 -0.422346 -0.400879 -0.386768 -0.369120 -0.358670 -0.356803 -0.344868 -0.340355 -0.335714 -0.292507 -0.264689 -0.263331 -0.226759 -0.213700 0.017321 0.018325 0.061916 0.067538 0.071971 0.073297 0.108153 0.121291 0.128682 0.128974 0.155202 0.164993 0.172112 0.174263 0.182926 0.193876 0.205315 0.207013 0.211871 0.228326 0.250123 0.254097 0.258982 0.265008 0.270731 0.279216 0.315816 0.323946 0.324067 0.368941 0.377073 0.387775 0.398825 0.463576 0.490211 0.497215 0.505546 0.528944 0.538149 0.577478 0.617860 0.804585 0.844250 0.861331 0.896187 0.914606 0.951685 0.966035 1.030663 1.035547 1.064488 1.088351 1.100681 1.106775 1.118317 1.149207 1.158572 1.194457 1.294268 1.339874 4.997254 5.002706 5.046334 5.590194 22.392829 22.593421 22.604116 22.606857 22.650626 22.764344 142.945526 92.155347 15.954483 15.956629 15.955461 15.956324 15.956192 15.956224 13.056772 12.094007 12.093732 12.094555 1.570228 1.396469 1.549694 1.314967 1.315363 1.282554 1.432176 1.217608 0.918794 0.916736 0.926826 0.937596 0.983524 0.981811 0.993786 1.228290 1.314485 1.309566 1.135805 1.240152 1.404314 1.274195 1.156019 1.226724 1.107927 1.216436 1.152248 0.924168 1.324806 0.670282 1.064404 0.907963 1.368549 0.780944 1.464057 0.967120 1.264264 1.198763 1.385630 1.296405 1.275105 1.422889 1.631852 1.484201 1.592868 1.933138 1.170848 1.370121 1.198799 1.381203 1.299956 1.589931 1.137881 1.600232 1.919871 2.503913 2.170789 2.199922 1.893528 1.676924 1.927392 2.389818 3.353390 3.058997 2.824581 3.178947 3.221122 3.160621 2.753441 2.619550 2.592478 2.572066 2.556968 2.583152 2.622059 2.619819 2.630557 2.571809 2.854202 3.227198 9.678272 9.674169 9.695518 22.188802 57.371344 57.397745 57.391621 57.391770 57.386615 57.436633 369.830711 5.223923134736D+02 PT667S 2017-06-15T07:26:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Si C C C C C C H H H H H H H H H H H H 1.275777 -0.885657 -1.026455 -1.024810 -1.024827 0.246685 -0.511239 0.257373 0.257372 0.235955 0.235981 0.242889 0.234977 0.232994 0.255087 0.255082 0.233008 0.234995 0.274815 0.00000 -9.86899 -9.86899 -5.06100 -3.47200 -3.47110 -3.47090 -0.69959 -0.64487 -0.61765 -0.61127 -0.60824 -0.46847 -0.42235 -0.40088 -0.38677 -0.36912 -0.35867 -0.35680 -0.34487 -0.34036 -0.33571 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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 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 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 H 1S|2S|9 H 1S|2S|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 0.74954 1.22057 0.89616 1.08554 0.80107 0.30866 1.97340 1.97472 1.97576 0.01117 0.01048 0.00993 0.42023 0.43490 0.44638 0.14494 0.13543 0.14671 1.17416 0.81436 0.69920 0.81677 0.88816 0.91846 0.92480 0.16467 0.21169 0.23403 1.17417 0.81445 0.70275 0.83283 0.92690 0.91616 0.90536 0.26969 0.25056 0.22458 1.17416 0.81446 0.70285 0.83206 0.91093 0.91659 0.92480 0.23256 0.24573 0.26057 1.17416 0.81446 0.70285 0.83206 0.91093 0.91663 0.92476 0.23256 0.24580 0.26050 1.17460 0.81400 0.75956 0.28660 0.89794 0.83039 0.78782 -0.03857 0.09624 0.16596 1.17450 0.81415 0.73548 0.54385 0.92126 0.85306 0.78927 0.17237 0.24809 0.25486 0.50070 0.25012 0.50069 0.25009 0.50297 0.26258 0.50297 0.26258 0.50244 0.25833 0.50283 0.26454 0.50290 0.26493 0.50154 0.24316 0.50154 0.24316 0.50290 0.26494 0.50283 0.26454 0.49970 0.22681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Si C C C C C C H H H H H H H H H H H H 1.254420 -0.846291 -1.017449 -1.014729 -1.014714 0.225450 -0.506889 0.249185 0.249218 0.234445 0.234446 0.239230 0.232627 0.232170 0.255298 0.255303 0.232169 0.232624 0.273486 0.00000 -5.05775587e-01 -6.64090340e-02 -1.16750564e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2856 -0.1688 0.0000 1.2966 -51.8027 -50.8912 -52.8374 2.0721 0.0009 0.0009 0.0411 0.9526 -0.9936 2.0721 0.0009 0.0009 50.6964 -6.1491 -0.0231 13.3484 16.2187 0.0042 9.3958 -7.7642 0.0031 0.0011 -899.3268 -342.3124 -337.5070 24.8603 0.0282 -12.8698 0.0014 0.0369 0.0011 -215.9678 -230.2233 -112.8942 0.0027 -0.0004 1.0778 0 -524.7801201 3.273E-9 1.761E-5 0.0305233,0.7082243,-0.7387476,1.5405326,0.0006396,0.0006559 C01 [X(C6H12Si1)] -0.5057756 -0.066409 -0.0000117 @ -0.000007544 0.000004174 0.000000214 0.000059875 -0.000069020 0.000016935 -0.000015070 0.000009309 0.000000172 0.000007917 0.000000609 -0.000002242 0.000008067 0.000000558 0.000002904 -0.000048921 -0.000021987 -0.000042306 0.000027320 0.000012886 0.000023209 -0.000018172 0.000016855 -0.000008041 -0.000003990 0.000025509 0.000012331 -0.000003935 0.000010306 0.000005760 -0.000003422 0.000010570 -0.000006172 0.000006200 0.000002949 -0.000000214 0.000006387 -0.000000254 -0.000001718 -0.000000375 0.000005220 -0.000004830 -0.000007902 0.000000917 0.000003756 -0.000007151 -0.000000073 -0.000003360 -0.000000362 0.000005053 0.000004646 0.000005837 -0.000000712 0.000002420 -0.000004759 -0.000012870 -0.000003463 100.1497 AuxInfo=1/0/N:7,3,4,5,6,2,1/E:(2,3,4)/CRV:1.2,5.2/rA:19SiCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000083378 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H12Si)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.1497 0 1 AuxInfo=1/0/N:7,3,4,5,6,2,1/E:(2,3,4)/CRV:1.2,5.2/rA:19SiCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29495.inp" -scrdir="/scratch/" chk=000083378-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 000083378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 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 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 (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| 0.000146 0.000031 0.009070 0.003605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.782289e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 348.7867560414 102 228 102 31 31 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.1497 AuxInfo=1/0/N:7,3,4,5,6,2,1/E:(2,3,4)/CRV:1.2,5.2/rA:19SiCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.949061 0.000000 1.915239 3.115240 0.000000 1.910573 3.131849 3.149887 0.000000 1.910579 3.131864 3.149867 3.142860 0.000000 2.854348 1.466553 4.432602 3.520729 3.520765 0.000000 3.871489 2.702126 5.587189 4.204105 4.203619 1.236011 0.000000 2.527949 1.108448 3.263015 3.322683 4.078302 2.122391 3.263773 0.000000 2.527942 1.108458 3.262943 4.078287 3.322739 2.122479 3.263487 1.779295 0.000000 2.534996 3.320598 1.105878 4.111483 3.358843 4.690953 5.873101 3.563906 3.085098 0.000000 2.535003 3.320610 1.105878 3.358877 4.111474 4.690962 5.873326 3.085189 3.563821 1.788917 0.000000 2.528682 4.090722 1.105801 3.380550 3.380518 5.300637 6.385320 4.286738 4.286675 1.786095 1.786094 0.000000 2.529163 4.105040 3.423563 1.105676 3.341424 4.521674 5.145772 4.351224 4.956025 4.430280 3.737389 3.287078 0.000000 2.530847 3.371489 3.325583 1.105685 4.105323 3.881656 4.618329 3.185979 4.358885 4.344616 3.158876 3.629588 1.787881 0.000000 2.518341 3.292910 4.101944 1.105213 3.374819 3.192402 3.569675 3.583203 4.312321 4.966890 4.345408 4.404806 1.789602 1.788056 0.000000 2.518370 3.293025 4.101950 3.374773 1.105214 3.192546 3.569174 4.312398 3.583410 4.345423 4.966916 4.404769 3.665637 4.391752 3.235191 0.000000 2.530839 3.371420 3.325601 4.105316 1.105684 3.881587 4.617496 4.358853 3.185946 3.158877 4.344627 3.629629 4.350953 4.973530 4.391745 1.788053 0.000000 2.529174 4.105061 3.423470 3.341507 1.105678 4.521756 5.145452 4.956044 4.351242 3.737256 4.430210 3.286962 3.163639 4.350992 3.665841 1.789598 1.787876 0.000000 4.848344 3.776538 6.621039 4.987610 4.987102 2.310280 1.074414 4.295721 4.295463 6.920184 6.920421 7.375944 5.864106 5.418570 4.191866 4.191318 5.417695 5.863766 0.000000 C6H12Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.1497 AuxInfo=1/0/N:7,3,4,5,6,2,1/E:(2,3,4)/CRV:1.2,5.2/rA:19SiCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;;;;; 2.9030696 1.2724747 1.2611299 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= 2485 NPrTT= 11810 LenC2= 2430 LenP2D= 8367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.03D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -524.489271179355 -524.592269865195 -0.102998685840 -524.773400219750 -0.181130354555 -524.764735590406 0.008664629344 -524.779536988242 -0.014801397835 -524.780044014535 -0.000507026294 -524.780047220010 -0.000003205474 -524.780144697030 -0.000097477020 -524.780144789527 -0.000000092497 -524.780144769811 0.000000019716 -524.780144837428 -0.000000067617 -524.780144846949 -0.000000009521 -524.780144847139 -0.000000000190 -524.780144847156 -0.000000000017 -524.780144847152 0.000000000004 -524.780144847 15 5.223922184333e+02 -1.931750628591e+03 5.357915092694e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14792238. IVT= 51196 IEndB= 51196 NGot= 402653184 MDV= 388802358 LenX= 388802358 LenY= 388791513 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14787849. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.67D-15 1.67D-09 XBig12= 1.37D+02 7.21D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.67D-15 1.67D-09 XBig12= 5.81D+01 2.25D+00. 57 vectors produced by pass 2 Test12= 3.67D-15 1.67D-09 XBig12= 6.24D-01 1.34D-01. 57 vectors produced by pass 3 Test12= 3.67D-15 1.67D-09 XBig12= 9.20D-05 1.77D-03. 24 vectors produced by pass 4 Test12= 3.67D-15 1.67D-09 XBig12= 2.53D-08 2.68D-05. 2 vectors produced by pass 5 Test12= 3.67D-15 1.67D-09 XBig12= 1.06D-12 1.52D-07. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 254 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.447 10.876 78.395 -0.003 -0.002 73.777 175.551 32.479 130.502 -0.012 -0.008 111.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT344.600S 2017-06-15T07:27:35.000+02:00 -65.44005 -9.90912 -9.90393 -9.88970 -9.87408 -9.86899 -9.86899 -5.06100 -3.47200 -3.47110 -3.47090 -0.69959 -0.64487 -0.61765 -0.61127 -0.60825 -0.46847 -0.42235 -0.40088 -0.38677 -0.36912 -0.35867 -0.35680 -0.34487 -0.34035 -0.33571 -0.29251 -0.26469 -0.26333 -0.22676 -0.21370 0.01732 0.01832 0.06192 0.06752 0.07197 0.07330 0.10815 0.12129 0.12868 0.12894 0.15520 0.16500 0.17211 0.17426 0.18292 0.19388 0.20531 0.20701 0.21187 0.22833 0.25012 0.25409 0.25898 0.26500 0.27073 0.27921 0.31582 0.32395 0.32406 0.36894 0.37707 0.38778 0.39883 0.46357 0.49020 0.49722 0.50554 0.52895 0.53815 0.57747 0.61783 0.80458 0.84425 0.86133 0.89618 0.91461 0.95168 0.96603 1.03066 1.03555 1.06449 1.08835 1.10067 1.10678 1.11831 1.14921 1.15857 1.19446 1.29427 1.33988 4.99725 5.00271 5.04634 5.59019 22.39283 22.59342 22.60412 22.60686 22.65062 22.76434 142.94553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Si C C C C C C H H H H H H H H H H H H 1.254383 -0.846342 -1.017449 -1.014712 -1.014696 0.225461 -0.506922 0.249211 0.249244 0.234436 0.234437 0.239232 0.232632 0.232179 0.255299 0.255304 0.232178 0.232628 0.273496 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Si C C C C C C 1.254383 -0.347886 -0.309344 -0.294602 -0.294586 0.225461 -0.233426 0.00000 -5.08304296e-01 -4.28951152e-02 -9.91950548e-06 1.06446701e+02 1.08761479e+01 7.83947819e+01 -2.89152042e-03 -1.86950747e-03 7.37766467e+01 -8.2106 -7.1595 -0.0022 -0.0012 0.0013 16.3271 49.3729 92.3544 110.6251 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 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 48.8195 92.3535 110.5584 128.0049 134.3746 175.4988 176.6246 213.5164 214.3900 239.9150 327.6889 425.8455 574.7586 603.0065 637.3877 665.5173 693.1084 699.4563 720.9170 743.8808 811.0103 853.1394 908.7041 910.4952 922.5164 961.1349 1144.0864 1170.8019 1295.6334 1297.1789 1308.8164 1429.5186 1441.2824 1446.8213 1448.1166 1453.6098 1455.7745 1463.1554 2126.5801 2973.8280 2979.2086 2980.9193 2981.9712 3029.9920 3081.8764 3082.3349 3083.6841 3084.8472 3087.4408 3088.9491 3426.9195 2.9197 3.1689 1.0206 1.0583 1.0209 2.3858 2.6881 2.5293 2.4661 3.3823 2.7527 6.6492 3.3463 1.3172 1.2424 3.3161 3.1124 2.9339 1.3548 1.1692 1.4210 1.4177 1.5221 1.6223 1.5753 3.6611 1.1167 1.3716 1.2017 1.2026 1.1898 1.0922 1.0536 1.0545 1.0543 1.0486 1.0485 1.0470 6.1053 1.0572 1.0345 1.0343 1.0343 1.1000 1.0986 1.0982 1.0981 1.0976 1.0986 1.0980 1.1561 0.0041 0.0159 0.0073 0.0102 0.0109 0.0433 0.0494 0.0679 0.0668 0.1147 0.1742 0.7104 0.6513 0.2822 0.2974 0.8654 0.8809 0.8457 0.4149 0.3812 0.5507 0.6080 0.7405 0.7924 0.7899 1.9927 0.8612 1.1078 1.1885 1.1922 1.2008 1.3150 1.2896 1.3005 1.3027 1.3055 1.3091 1.3207 16.2674 5.5087 5.4097 5.4149 5.4187 5.9502 6.1479 6.1477 6.1521 6.1539 6.1699 6.1727 7.9995 0.1653 0.1576 0.0000 0.0149 0.0000 0.0565 0.2358 2.3448 2.2800 3.6076 7.1180 13.8659 4.1327 86.3368 71.1847 5.0541 10.6236 9.4359 0.6464 0.0001 14.6656 8.6176 80.5303 108.3350 171.9465 14.1757 5.6648 31.8012 43.4498 50.4994 12.1554 8.2507 0.0019 0.5903 0.1731 12.5376 10.0029 17.9505 33.6336 13.6790 19.8362 18.6818 6.1819 6.7575 2.5213 0.5390 25.1438 42.6721 4.2379 25.8439 70.4339 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 -0.11 -0.15 -0.01 0.06 0.15 0.01 0.06 0.00 0.00 -0.04 0.00 0.00 -0.26 0.06 0.17 0.32 -0.06 -0.17 0.32 0.05 0.06 -0.16 -0.05 -0.06 -0.16 0.00 0.00 -0.12 -0.13 0.01 -0.03 -0.27 -0.01 0.05 -0.14 -0.03 0.17 0.14 0.03 0.17 0.27 0.01 0.05 0.13 -0.01 -0.03 0.00 0.00 -0.45 0.02 -0.06 0.00 -0.01 -0.10 0.00 -0.09 0.11 0.00 0.15 -0.08 0.00 0.15 -0.08 -0.01 -0.08 0.02 0.00 -0.20 0.24 0.00 0.02 -0.09 0.00 0.02 -0.09 0.00 -0.17 0.12 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