Gaussian 09 GINC-KIMIK2020 CBGUSER 000139420 EM64L-G09RevD.01 11-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 128.15980000000002 0 1 AuxInfo=1/0/N:6,5,3,8,7,9,4,2,1/CRV:4.3,5.3,6.3,7.3/rA:21SiOCC3CCC3C3C3HHHHHHHHHHHH/rB:;s1;s1s2;s1;s3;s4;s7;s2s8;s1;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4616.inp" -scrdir="/scratch/" chk=000139420.chk nprocshared=4 mem=7GB #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 000139420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 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 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 3 4 5 10 4 9 6 11 12 7 13 14 15 16 17 18 8 19 9 20 21 1.849 1.8488 1.849 1.4852 1.361 1.359 1.5231 1.0965 1.0964 1.3789 1.0944 1.0945 1.0945 1.0951 1.0957 1.0955 1.4154 1.0812 1.3754 1.0803 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 1 1 1 6 6 11 1 1 2 1 1 1 13 13 14 3 3 3 16 16 17 4 4 8 7 7 9 2 2 8 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 4 5 10 5 10 10 9 6 11 12 11 12 12 2 7 7 13 14 15 14 15 15 16 17 18 17 18 18 8 19 19 9 20 20 8 21 21 106.9979 112.8195 110.1744 107.0127 109.5771 110.1263 106.8118 115.6061 109.2634 109.0051 108.2542 108.0811 106.2242 116.9801 132.8005 110.2194 111.0225 111.2654 111.3963 107.5826 107.622 107.7707 110.1006 111.4781 111.5114 107.8187 107.7779 108.0015 106.2858 126.6282 127.086 106.1142 127.6066 126.2792 110.5688 115.6204 133.8108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 10 10 10 3 3 5 5 10 10 3 3 3 4 4 4 10 10 10 9 9 4 4 1 1 1 11 11 11 12 12 12 1 1 2 2 4 4 19 19 7 7 20 20 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 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 11 12 6 11 12 6 11 12 2 7 2 7 2 7 13 14 15 13 14 15 13 14 15 1 7 8 21 16 17 18 16 17 18 16 17 18 8 19 8 19 9 20 9 20 2 21 2 21 177.7157 -59.9107 55.7728 -64.8615 57.512 173.1956 58.6639 -178.9626 -63.2791 60.5741 -119.4027 -60.5998 119.4234 -179.9884 0.0348 63.2063 -177.0028 -56.7217 -179.3797 -59.5888 60.6923 -60.3457 59.4452 179.7263 -179.9855 -0.0036 0.0049 179.9971 -179.4748 -59.8602 60.9402 57.6166 177.2311 -61.9684 -57.0395 62.5751 -176.6245 179.9791 -0.0126 0.0011 -179.9906 0.0019 -179.993 179.9935 -0.0015 -0.0042 -179.9945 179.9908 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3403 NPrTT= 16514 LenC2= 3259 LenP2D= 11085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.67D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00446 0.01441 0.01446 0.01885 0.02076 0.02186 0.02373 0.02681 0.03237 0.03676 0.03908 0.04973 0.05172 0.05491 0.05547 0.06170 0.06252 0.06642 0.08240 0.12456 0.13309 0.15185 0.15997 0.16000 0.16003 0.16009 0.16019 0.16140 0.16446 0.16762 0.17061 0.17640 0.20637 0.21857 0.22610 0.22988 0.23743 0.24808 0.31152 0.31706 0.34070 0.34106 0.34172 0.34203 0.34249 0.34298 0.34302 0.35545 0.35971 0.36101 0.36265 0.40836 0.43912 0.46900 0.50581 0.59280 RFO step: Lambda=-3.68579130D-07. 1 2 3 0.00147437 0.00000131 0.00000000 0.00000125 0.00000083 0.00000083 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 3.62920 3.58170 3.61118 2.86129 2.70019 2.65363 2.93054 2.09413 2.09308 2.62882 2.08857 2.08688 2.08839 2.08992 2.09100 2.09005 2.73879 2.05802 2.61535 2.05669 2.05368 1.92675 1.94294 1.91335 1.92568 1.83167 1.92035 1.87060 1.98312 1.89005 1.88841 1.92232 1.92198 1.85299 2.04832 2.35024 1.88462 1.93987 1.93412 1.92719 1.88695 1.88969 1.88428 1.93932 1.94649 1.94606 1.87555 1.87401 1.87891 1.88780 2.18916 2.20623 1.86184 2.21632 2.20503 1.91992 2.02063 2.34264 -3.13614 -0.99442 1.00696 -0.99125 1.15047 -3.13134 1.13758 -3.00388 -1.00251 1.09475 -2.04219 -1.06019 2.08607 -3.12817 0.01809 1.00628 3.10496 -1.09123 -3.13139 -1.03272 1.05428 -1.11849 0.98019 3.06719 -3.13942 -0.00131 0.00148 -3.14071 -3.11623 -1.02404 1.07701 1.04310 3.13529 -1.04685 -0.99474 1.09745 -3.08469 3.13792 -0.00448 0.00068 3.14146 0.00022 3.14107 -3.14056 0.00029 -0.00105 3.14128 3.14127 0.00042 -0.00003 -0.00006 -0.00005 -0.00002 0.00004 0.00014 -0.00013 -0.00002 -0.00004 -0.00013 -0.00006 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00013 -0.00002 -0.00001 -0.00004 0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00005 0.00007 -0.00006 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00004 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00003 -0.00005 0.00008 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 0.00004 0.00005 -0.00006 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00003 -0.00001 0.00056 0.00048 0.00044 0.00004 -0.00034 0.00038 -0.00011 0.00009 0.00006 0.00005 -0.00002 0.00006 0.00006 0.00001 0.00001 0.00003 0.00008 0.00004 0.00004 0.00001 0.00001 -0.00072 0.00047 0.00052 -0.00045 -0.00005 0.00021 -0.00004 0.00060 -0.00060 -0.00041 0.00013 0.00028 -0.00006 0.00006 -0.00033 0.00027 0.00048 -0.00040 -0.00042 0.00019 0.00016 0.00000 -0.00011 -0.00012 -0.00015 0.00015 0.00021 0.00005 -0.00022 0.00000 0.00023 0.00017 0.00007 -0.00024 -0.00017 0.00012 0.00005 -0.00099 -0.00086 -0.00145 -0.00174 -0.00161 -0.00220 -0.00081 -0.00069 -0.00128 -0.00010 -0.00053 0.00012 -0.00032 0.00012 -0.00031 0.00135 0.00165 0.00111 0.00044 0.00074 0.00020 0.00024 0.00054 0.00000 0.00028 0.00061 -0.00078 -0.00037 -0.00083 -0.00080 -0.00092 -0.00056 -0.00052 -0.00065 -0.00074 -0.00070 -0.00082 0.00018 0.00022 -0.00023 -0.00018 -0.00025 0.00003 -0.00029 -0.00001 0.00064 0.00012 0.00036 -0.00015 -0.00029 -0.00036 -0.00032 -0.00011 0.00022 0.00017 -0.00030 -0.00007 -0.00009 -0.00023 -0.00012 -0.00009 -0.00008 -0.00004 -0.00006 -0.00005 -0.00014 -0.00006 -0.00026 -0.00002 -0.00003 -0.00017 0.00002 0.00036 0.00002 -0.00040 0.00016 -0.00013 0.00016 -0.00035 -0.00010 0.00015 0.00010 0.00003 0.00002 0.00006 -0.00008 -0.00003 -0.00013 -0.00013 0.00015 0.00012 0.00003 0.00014 0.00009 0.00014 -0.00014 -0.00019 -0.00007 0.00017 -0.00001 -0.00016 -0.00001 -0.00011 0.00012 0.00005 -0.00041 0.00036 0.00203 0.00207 0.00187 0.00195 0.00199 0.00179 0.00242 0.00246 0.00225 0.00037 0.00009 0.00044 0.00016 0.00047 0.00019 -0.00121 -0.00113 -0.00125 -0.00140 -0.00132 -0.00144 -0.00179 -0.00170 -0.00183 0.00089 0.00110 -0.00090 -0.00052 -0.00125 -0.00127 -0.00120 -0.00101 -0.00103 -0.00096 -0.00120 -0.00121 -0.00114 -0.00062 -0.00022 -0.00089 -0.00049 0.00034 0.00030 -0.00007 -0.00010 0.00036 -0.00011 0.00039 -0.00008 0.00027 0.00013 0.00011 -0.00007 -0.00012 0.00054 -0.00041 0.00001 -0.00003 -0.00018 -0.00014 -0.00003 -0.00002 -0.00003 -0.00005 -0.00001 -0.00006 -0.00003 -0.00021 -0.00001 -0.00002 -0.00089 0.00049 0.00087 -0.00042 -0.00046 0.00037 -0.00016 0.00076 -0.00096 -0.00051 0.00028 0.00038 -0.00003 0.00009 -0.00027 0.00018 0.00046 -0.00053 -0.00055 0.00034 0.00028 0.00003 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00005 -0.00001 0.00007 0.00015 -0.00003 -0.00012 -0.00012 -0.00029 0.00041 0.00105 0.00121 0.00043 0.00021 0.00038 -0.00041 0.00160 0.00177 0.00098 0.00027 -0.00045 0.00056 -0.00016 0.00060 -0.00012 0.00014 0.00052 -0.00014 -0.00096 -0.00058 -0.00124 -0.00154 -0.00116 -0.00182 0.00117 0.00171 -0.00168 -0.00089 -0.00208 -0.00206 -0.00212 -0.00158 -0.00156 -0.00161 -0.00193 -0.00191 -0.00197 -0.00044 0.00000 -0.00111 -0.00067 0.00009 0.00033 -0.00036 -0.00011 0.00100 0.00001 0.00076 -0.00023 3.62947 3.58182 3.61129 2.86123 2.70007 2.65418 2.93013 2.09414 2.09305 2.62864 2.08843 2.08685 2.08838 2.08990 2.09095 2.09003 2.73874 2.05800 2.61513 2.05668 2.05366 1.92586 1.94343 1.91423 1.92525 1.83121 1.92072 1.87044 1.98388 1.88909 1.88790 1.92260 1.92236 1.85296 2.04841 2.34997 1.88480 1.94033 1.93359 1.92664 1.88728 1.88996 1.88431 1.93935 1.94647 1.94605 1.87557 1.87403 1.87888 1.88775 2.18914 2.20630 1.86199 2.21628 2.20491 1.91980 2.02034 2.34305 -3.13509 -0.99321 1.00738 -0.99103 1.15085 -3.13174 1.13918 -3.00211 -1.00152 1.09502 -2.04263 -1.05963 2.08591 -3.12757 0.01796 1.00643 3.10548 -1.09137 -3.13235 -1.03330 1.05304 -1.12003 0.97902 3.06536 -3.13825 0.00040 -0.00021 3.14158 -3.11831 -1.02610 1.07490 1.04152 3.13373 -1.04846 -0.99668 1.09553 -3.08666 3.13748 -0.00448 -0.00043 3.14079 0.00031 3.14140 -3.14092 0.00018 -0.00006 3.14129 -3.14115 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000038 0.005571 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.122940e-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 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 3 4 5 10 4 9 6 11 12 7 13 14 15 16 17 18 8 19 9 20 21 1.9205 1.8954 1.911 1.5141 1.4289 1.4042 1.5508 1.1082 1.1076 1.3911 1.1052 1.1043 1.1051 1.1059 1.1065 1.106 1.4493 1.0891 1.384 1.0884 1.0868 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 5 4 1 1 1 6 6 11 1 1 2 1 1 1 13 13 14 3 3 3 16 16 17 4 4 8 7 7 9 2 2 8 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 4 5 10 5 10 10 9 6 11 12 11 12 12 2 7 7 13 14 15 14 15 15 16 17 18 17 18 18 8 19 19 9 20 20 8 21 21 110.3945 111.3222 109.6272 110.3332 104.9468 110.0279 107.1777 113.6244 108.2919 108.1979 110.1407 110.1212 106.1687 117.3603 134.6587 107.9806 111.1466 110.817 110.42 108.114 108.2712 107.9613 111.1146 111.5257 111.5008 107.4613 107.3731 107.6534 108.1631 125.4294 126.4075 106.6753 126.9857 126.339 110.0032 115.7733 134.2235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 4 4 4 5 5 5 10 10 10 3 3 5 5 10 10 3 3 3 4 4 4 10 10 10 9 9 4 4 1 1 1 11 11 11 12 12 12 1 1 2 2 4 4 19 19 7 7 20 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 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 11 12 6 11 12 6 11 12 2 7 2 7 2 7 13 14 15 13 14 15 13 14 15 1 7 8 21 16 17 18 16 17 18 16 17 18 8 19 8 19 9 20 9 20 2 21 2 -179.6877 -56.976 57.6943 -56.7944 65.9173 -179.4123 65.1786 -172.1097 -57.4394 62.7244 -117.0086 -60.7442 119.5227 -179.2308 1.0362 57.6559 177.9011 -62.5227 -179.4157 -59.1704 60.4058 -64.0846 56.1607 175.7368 -179.8754 -0.0751 0.0845 180.0507 -178.5466 -58.673 61.7083 59.7651 179.6387 -59.98 -56.9946 62.879 -176.7396 179.7896 -0.2567 0.0389 179.9926 0.0124 179.9699 -179.9408 0.0167 -0.0604 179.9822 -180.0182 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.15980000000002 AuxInfo=1/0/N:6,5,3,8,7,9,4,2,1/CRV:4.3,5.3,6.3,7.3/rA:21SiOCC3CCC3C3C3HHHHHHHHHHHH/rB:;s1;s1s2;s1;s3;s4;s7;s2s8;s1;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748383 0.000000 1.848989 3.395776 0.000000 1.848838 1.360982 2.972484 0.000000 1.848967 3.396366 3.080454 2.972750 0.000000 2.858795 4.853016 1.523077 4.376546 3.632963 0.000000 2.963757 2.247403 4.119551 1.378894 4.119962 5.499024 0.000000 4.070029 2.247673 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-0.33750 -0.81277 -0.80470 -0.00204 0.14569 -0.00257 0.23231 0.28991 0.01475 -0.00674 -0.07475 0.23666 -0.26393 -0.20575 3.11852 -0.81390 -0.91175 0.86244 0.49190 -3.39048 0.72842 0.05620 0.04440 -0.30275 0.18315 -0.00649 0.00308 0.00486 0.02679 -0.01393 -0.00443 -0.03721 0.05752 0.03114 -0.00001 -0.00016 -0.00028 -0.00021 -0.00044 0.00005 -0.00001 0.00005 0.00004 -0.00012 0.00002 -0.00010 0.00000 0.01857 0.01717 -0.04154 0.07557 0.02515 0.03093 0.03839 0.14096 -0.08988 -0.15094 0.00695 0.01005 -0.11016 0.00996 0.05590 0.12565 0.00280 -0.07072 -0.07167 0.01134 0.01358 -0.00673 0.00345 0.00026 0.00001 -0.00002 0.00178 0.03491 0.01254 0.01309 0.05241 -0.00642 -0.00558 0.07577 -0.02250 -0.02424 -0.02024 0.00747 -0.06603 0.00507 0.00906 -0.03054 0.03041 0.11590 0.05211 -0.01338 0.01259 -0.01631 0.02561 -0.06426 -0.02670 -0.10474 -0.02825 -0.02967 0.03169 0.03081 -0.10991 0.06389 0.05815 0.07998 -0.05273 -0.01384 -0.06600 -0.01582 0.00464 0.06773 -0.01990 -0.00545 0.00685 0.07592 -0.02938 -0.09435 0.03646 0.00331 0.00313 0.02614 0.07340 -0.22692 -0.05130 0.02049 0.04356 0.11816 0.00904 -0.05330 0.04922 0.18592 -0.16633 -0.12737 0.43707 -0.95928 -0.24236 -0.48023 0.58683 0.37004 -0.64956 0.20120 0.00569 -0.00292 0.00325 0.01303 0.02770 -0.01604 0.00012 0.00442 -0.00469 -0.00196 -0.01110 0.01030 0.00216 -0.00003 0.00105 0.00013 0.00193 0.00093 0.00002 0.00014 -0.00018 -0.00013 -0.00037 -0.00097 0.00165 0.00009 -0.00921 0.01734 0.00320 -0.00689 -0.00218 0.00243 -0.00114 0.04610 -0.02710 -0.08042 0.00563 0.00705 -0.07782 0.02728 0.04360 0.10610 0.00119 -0.07540 -0.07801 0.00740 0.00313 -0.00934 0.00357 0.00021 0.00020 0.00008 0.00215 0.06292 0.08576 0.11004 0.15234 -0.04973 0.04948 0.20187 -0.27607 -0.28946 -0.06117 -0.14719 -0.71060 -0.04063 0.09128 -0.22893 0.22781 1.13467 0.40700 0.09024 0.11219 -0.08609 0.35591 -0.58253 -0.25418 -1.11602 -0.23871 -0.19421 -0.28729 0.66282 -1.69487 1.15000 1.21538 1.18799 -0.82877 -0.96433 -0.49266 -0.76715 0.20426 0.96256 -0.36706 0.10350 0.34381 1.83080 -1.91278 0.70280 1.11745 -0.05095 0.10331 -0.49117 -0.31907 0.42970 0.21535 0.40281 -0.62901 -0.27479 0.36856 0.38958 -0.43037 -0.97408 0.58966 0.55489 -1.63539 2.67899 0.98430 1.56415 -1.50836 -0.89277 1.70811 -1.02792 -0.02088 0.03384 -0.14318 0.02687 -0.07034 -0.00467 -0.00301 -0.02328 0.01859 0.00949 0.05022 -0.06841 0.00454 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74952 1.22059 0.89540 1.08555 0.80587 0.38728 1.97507 1.97812 1.97725 0.01007 0.00873 0.00838 0.44307 0.46827 0.48002 0.07936 0.12144 0.26616 1.13230 0.85933 0.95656 0.86237 1.09385 1.20145 1.16763 0.20069 0.43361 0.26999 1.17414 0.81436 0.70360 0.75128 0.87660 0.94015 0.92401 0.09338 0.24316 0.22943 1.17436 0.81403 0.74916 0.59093 1.00151 0.84719 0.73167 0.02372 0.23290 -0.05365 1.17410 0.81442 0.70657 0.81512 0.91785 0.94623 0.92596 0.23764 0.26081 0.24129 1.17422 0.81438 0.72381 0.67212 0.86623 0.92638 0.92560 0.11987 0.22806 0.22441 1.17432 0.81414 0.75078 0.52460 0.89038 0.80566 0.95576 -0.00369 0.25087 0.21264 1.17433 0.81423 0.75363 0.46778 0.94193 0.81192 0.89754 0.17675 0.26188 -0.01530 1.17438 0.81415 0.77210 0.44165 0.73514 0.85669 0.98686 0.06598 0.23158 0.14122 0.50330 0.58327 0.51062 0.24157 0.51106 0.24311 0.50701 0.25291 0.50583 0.24036 0.50536 0.24154 0.51580 0.25942 0.51515 0.26586 0.51545 0.26778 0.51568 0.22019 0.51450 0.22837 0.51528 0.22575 0.1093 0.1280 -0.0860 0.1890 -57.2545 -64.3074 -60.9378 1.0861 -0.0666 0.2200 3.5787 -3.4742 -0.1045 1.0861 -0.0666 0.2200 73.4541 12.0708 16.4966 12.3269 8.7550 8.2566 27.4327 6.0927 4.6155 0.7440 -1681.5419 -405.1895 -269.6001 18.7981 -10.5894 -22.1899 0.5545 -13.0426 -5.8135 -367.7553 -315.8934 -118.0663 0.1748 -2.9656 -2.1666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.15980000000002 AuxInfo=1/0/N:6,5,3,8,7,9,4,2,1/CRV:4.3,5.3,6.3,7.3/rA:21SiOCC3CCC3C3C3HHHHHHHHHHHH/rB:;s1;s1s2;s1;s3;s4;s7;s2s8;s1;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.850155 0.000000 1.920492 3.624068 0.000000 1.895352 1.428881 3.133306 0.000000 1.910953 3.597459 3.163688 3.124290 0.000000 2.912079 5.070433 1.550775 4.525332 3.590849 0.000000 3.038757 2.281249 4.287874 1.391111 4.295211 5.671585 0.000000 4.184296 2.284053 5.227139 2.300574 5.226819 6.712639 1.449307 0.000000 4.064439 1.404241 4.876514 2.280082 4.859774 6.376404 2.273109 1.383982 0.000000 1.514132 4.015208 2.816804 2.713915 2.815353 3.414264 3.297893 4.696294 4.987138 0.000000 2.500448 3.312315 1.108164 3.286881 3.395235 2.194628 4.537160 5.207419 4.579940 3.718175 0.000000 2.498744 3.874976 1.107612 3.291190 4.097688 2.193965 4.183850 5.108565 4.925341 3.037503 1.771558 0.000000 2.529253 4.618573 3.367183 4.086017 1.105225 3.286976 5.247993 6.267452 5.921228 3.131032 3.712422 4.364597 0.000000 2.524130 3.886343 4.119160 3.334257 1.104328 4.598843 4.255972 5.167792 4.953828 3.068761 4.397119 4.948974 1.788857 0.000000 2.519266 3.348056 3.395963 3.338560 1.105130 3.923535 4.608089 5.277493 4.631513 3.736250 3.258257 4.386916 1.791285 1.787051 0.000000 3.896358 5.742900 2.205370 5.335549 4.615489 1.105939 6.459084 7.409242 7.006539 4.412737 2.549156 2.531186 4.301028 5.656594 4.809635 0.000000 3.115351 5.635012 2.210994 4.834430 3.891013 1.106510 5.823624 7.018539 6.885914 3.093652 3.122757 2.574962 3.474546 4.752959 4.479755 1.783776 0.000000 3.141389 5.269395 2.210298 4.846393 3.175310 1.106005 6.099133 7.101663 6.648195 3.797774 2.556363 3.120876 2.649194 4.210930 3.402448 1.782362 1.786021 0.000000 3.386147 3.334021 4.704636 2.208559 4.723765 5.952703 1.089059 2.271597 3.326282 3.134189 5.166129 4.496494 5.566784 4.586342 5.242188 6.770697 5.902740 6.448864 0.000000 5.210415 3.334626 6.249671 3.352786 6.254100 7.736644 2.276604 1.088352 2.210207 5.570853 6.248015 6.041448 7.295620 6.108673 6.323987 8.413959 7.995503 8.163766 2.750468 0.000000 4.951517 2.116614 5.584139 3.282949 5.560609 7.067830 3.352471 2.279143 1.086762 5.995113 5.103272 5.666972 6.616405 5.680627 5.144580 7.616753 7.684832 7.279426 4.388954 2.788587 0.000000 2.7773197 0.7075784 0.6768708 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= 120 120 120 120 120 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 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= 3403 NPrTT= 16514 LenC2= 3244 LenP2D= 10937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.86D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -637.728750491088 -637.800438070485 -0.071687579397 -637.962349453406 -0.161911382921 -637.959572895666 0.002776557739 -637.990135565164 -0.030562669498 -637.990912757360 -0.000777192196 -637.990934350327 -0.000021592968 -637.990946029466 -0.000011679138 -637.990946430630 -0.000000401164 -637.991046716118 -0.000100285488 -637.991046830298 -0.000000114181 -637.991046814866 0.000000015432 -637.991046849756 -0.000000034890 -637.991046850929 -0.000000001172 -637.991046851064 -0.000000000136 -637.991046851075 -0.000000000011 -637.991046851075 0.000000000000 -637.991046851 17 6.361003117106e+02 -2.536520080406e+03 7.446565610393e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29201122. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.30027983e-02 5.03550268e-02 -3.38267042e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004475933 -0.001514727 -0.006538214 -0.011974003 -0.001551659 0.030196164 -0.007949719 0.014051470 0.006286153 -0.024016919 -0.005412699 -0.039771544 -0.008086844 -0.013795979 0.005011300 -0.006851446 -0.000634791 -0.000525152 -0.005237796 -0.001336617 -0.012556728 0.021275768 0.004161497 0.004274015 0.034653888 0.007060199 0.017961480 0.000448071 0.000010874 -0.009618440 0.004964142 0.000548232 0.006784325 0.005248266 0.005831553 -0.002098724 -0.007351976 -0.003638410 0.000006289 0.003566438 -0.004778994 -0.002265349 0.001950354 0.000678588 0.006432054 -0.005430708 0.004583348 0.002257824 -0.003120303 -0.000339819 -0.006295474 -0.004060114 -0.005267230 0.002579621 -0.001354075 -0.000386270 -0.004417593 0.005121309 0.000932891 -0.000926032 0.003729732 0.000798543 0.003224025 0.039771544 0.010390227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -638.003806651927 -638.003871423861 -0.000064771934 -638.003870414280 0.000001009581 -638.003871702210 -0.000001287930 -638.003966297586 -0.000094595377 -638.003966372893 -0.000000075306 -638.003966353036 0.000000019857 -638.003966400845 -0.000000047809 -638.003966403023 -0.000000002178 -638.003966403107 -0.000000000084 -638.003966403114 -0.000000000007 -638.003966403118 -0.000000000005 -638.003966403 12 6.352682180584e+02 -2.507289299493e+03 7.305504427329e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29198380. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -65.440377 -18.821300 -9.949318 -9.934334 -9.905991 -9.903777 -9.887339 -9.881769 -9.873427 -5.063209 -3.474359 -3.473373 -3.472528 -1.002891 -0.722051 -0.680055 -0.666888 -0.622297 -0.553225 -0.532273 -0.505846 -0.476718 -0.432615 -0.390422 -0.382696 -0.378654 -0.367247 -0.356756 -0.355148 -0.344416 -0.325757 -0.315457 -0.304977 -0.289033 -0.275324 -0.257201 -0.243580 -0.201331 -0.037529 0.022335 0.039735 0.056767 0.070036 0.084635 0.103094 0.108101 0.120477 0.124590 0.137377 0.140480 0.155636 0.161781 0.166577 0.181005 0.186234 0.191251 0.195802 0.208031 0.226238 0.252437 0.256101 0.267243 0.273679 0.285083 0.289437 0.299625 0.305735 0.324940 0.336612 0.342012 0.358987 0.367869 0.383645 0.388484 0.410501 0.411788 0.449250 0.452911 0.484328 0.490091 0.512641 0.533957 0.570260 0.587933 0.629765 0.669170 0.725884 0.777050 0.819336 0.837885 0.876807 0.888983 0.903901 0.916341 0.940045 1.012928 1.044728 1.054668 1.078497 1.097023 1.106823 1.109838 1.129385 1.156662 1.166568 1.236286 1.303317 1.358002 1.695010 4.939178 4.965661 5.060719 5.581624 22.386982 22.456524 22.543560 22.590922 22.599144 22.645899 22.720392 41.496511 142.927309 92.154911 29.116401 15.956711 15.956571 15.956022 15.955119 15.958530 15.958015 15.956351 13.054261 12.091519 12.092417 12.094424 2.497603 1.798305 1.382402 1.724369 1.333636 1.339369 1.641680 1.566774 1.263181 1.391275 0.894368 1.471673 1.331687 1.218766 1.219105 1.065425 1.020611 1.175365 2.115845 1.047471 1.492672 1.212020 1.309783 1.569668 1.249805 1.736408 1.458504 1.315461 1.232376 1.010909 1.709507 1.308812 1.172687 1.223978 1.257236 1.208343 1.624534 1.278782 1.136599 1.167644 1.288678 0.992805 1.125150 1.188375 1.279784 1.060475 1.286728 1.298065 1.358380 1.399831 1.548567 1.383087 1.298852 1.373260 1.869523 1.742739 1.471043 1.560534 1.777416 1.753848 1.706596 2.051303 1.782141 2.070283 2.066806 2.328074 2.119460 2.240881 1.826949 1.811790 2.419353 2.840697 2.567718 2.705701 2.591778 2.637455 2.635021 2.845975 2.832753 2.991469 2.865190 2.979218 2.590485 2.508404 2.703784 2.651451 2.578784 2.629393 2.744938 2.649729 2.633079 2.652932 2.732190 2.770361 2.783689 5.318275 9.686267 9.658673 9.704813 22.118359 57.399710 57.399260 57.408282 57.398257 57.396854 57.379465 57.386316 105.845540 369.811629 6.352682180584D+02 PT756.900S 2017-07-11T15:56:54.000+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 Si O C C C C C C C H H H H H H H H H H H H 1.039857 -0.177798 -0.750117 -0.111812 -1.039983 -0.675073 -0.375454 -0.284678 -0.219755 -0.086563 0.247805 0.245832 0.240074 0.253804 0.253101 0.224774 0.218992 0.216770 0.264128 0.257132 0.258967 0.00000 -9.90378 -9.88734 -9.88177 -9.87343 -5.06321 -3.47436 -3.47337 -3.47253 -1.00289 -0.72205 -0.68005 -0.66689 -0.62230 -0.55322 -0.53227 -0.50585 -0.47672 -0.43261 -0.39042 -0.38270 -0.37865 -0.36725 -0.35676 -0.35515 -0.34442 -0.32576 -0.31546 -0.30498 -0.28903 -0.27532 -0.25720 -0.24358 -0.20133 -0.03753 0.02233 0.03974 0.05677 0.07004 0.08464 0.10309 0.10810 0.12048 0.12459 0.13738 0.14048 0.15564 0.16178 0.16658 0.18100 0.18623 0.19125 0.19580 0.20803 0.22624 0.25244 0.25610 0.26724 0.27368 0.28508 0.28944 0.29963 0.30574 0.32494 0.33661 0.34201 0.35899 0.36787 0.38365 0.38848 0.41050 0.41179 0.44925 0.45291 0.48433 0.49009 0.51264 0.53396 0.57026 0.58793 0.62977 0.66917 0.72588 0.77705 0.81934 0.83789 0.87681 0.88898 0.90390 0.91634 0.94005 1.01293 1.04473 1.05467 1.07850 1.09702 1.10682 1.10984 1.12939 1.15666 1.16657 1.23629 1.30332 1.35800 1.69501 4.93918 4.96566 5.06072 5.58162 22.38698 22.45652 22.54356 22.59092 22.59914 22.64590 22.72039 41.49651 142.92731 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 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 -65.44038 -18.82130 -9.94932 -9.93433 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-0.11851 0.21338 0.05256 -0.06747 0.05873 -0.20786 -0.43119 -0.13843 -0.17425 -0.21351 0.61455 -0.54094 0.03384 0.07941 0.15098 0.18331 0.12272 0.08991 -0.82549 0.03058 0.00049 0.00099 -0.06293 -0.32000 0.26867 0.25353 0.44915 0.97915 0.98718 -0.50021 -1.35602 -2.50221 -0.29982 -1.34375 0.15194 0.78160 -0.38582 0.02153 -0.24801 0.74940 -0.38577 -0.26209 0.89854 -1.13101 -2.24576 0.53252 -0.00469 1.01733 -0.60518 -0.74963 -0.72413 0.06201 0.20851 -0.18055 0.27687 0.21136 -0.07588 0.03314 -0.16317 -0.37607 -0.04916 0.10038 3.02814 -0.94252 -0.43744 -1.15719 -0.81905 -3.29583 0.76845 0.07678 0.01758 0.28180 0.15838 -0.01310 0.00934 0.00383 0.02004 -0.01850 -0.00104 -0.04969 0.05925 0.02711 -0.00001 -0.00015 -0.00030 -0.00020 -0.00045 0.00005 -0.00001 0.00004 0.00003 -0.00011 -0.00001 -0.00007 0.00001 0.01972 0.01867 -0.03104 0.08357 0.02195 0.02705 0.06788 0.14079 -0.08326 -0.15202 0.01155 0.03457 -0.09893 0.02365 0.10728 -0.09805 -0.00681 -0.02132 -0.06855 0.01119 0.01131 -0.01342 0.00351 -0.00008 0.00003 0.00002 0.00116 0.04461 -0.01319 -0.00489 0.05035 -0.02058 -0.03832 0.01182 -0.08065 -0.00035 -0.04039 0.02322 -0.06417 0.00350 0.00564 -0.01391 0.06220 0.08950 0.00861 -0.02738 0.02724 -0.00147 -0.05829 -0.06762 -0.11136 0.02517 -0.02255 -0.00406 0.04045 -0.07864 0.04669 0.07357 0.06151 -0.03616 -0.12236 -0.05023 0.00894 -0.01595 -0.01660 -0.00919 -0.05897 -0.00609 -0.00750 -0.07269 -0.06253 -0.08126 0.07066 0.00033 -0.01200 0.03448 0.06532 -0.24148 -0.02579 0.05678 -0.02500 0.11788 0.03063 0.00068 0.00250 0.08193 0.14168 0.10969 0.34811 -1.00981 -0.39423 -0.30236 -0.60016 -0.43327 -0.60361 0.21221 0.00632 -0.00325 -0.00115 0.01159 0.02858 -0.01579 -0.00029 0.00149 -0.00411 -0.00173 -0.01052 0.01017 0.00193 -0.00002 0.00100 0.00026 0.00176 0.00116 0.00005 0.00015 -0.00020 -0.00013 -0.00037 -0.00096 0.00131 0.00006 -0.01069 0.01631 0.00096 -0.00337 -0.00138 0.00242 0.01154 0.04963 -0.02868 -0.08727 0.00881 0.02654 -0.07009 0.03961 0.09193 -0.08520 -0.00663 -0.02571 -0.08405 0.00643 -0.00009 -0.01514 0.00381 0.00006 0.00030 0.00020 0.00218 0.11306 -0.11536 -0.03352 0.20072 0.00849 -0.13781 -0.08424 -0.36942 -0.12862 -0.14848 0.44410 -0.71897 -0.00708 0.04545 -0.14922 0.54142 0.89332 0.01395 0.02565 0.27557 0.07549 -0.63513 -0.46962 -0.99891 0.20132 -0.15720 -0.09168 -0.32080 -1.27473 0.65617 1.24992 1.04328 -0.50899 -1.70288 -0.70316 -0.65035 -0.04805 -0.60002 -0.02760 -0.68095 0.27939 0.01229 -1.97311 -1.69332 1.22647 0.98639 -0.01560 -0.29480 -0.45610 -0.34315 0.51897 0.20832 0.11183 -0.52224 -0.41398 0.19841 0.11799 -0.08441 -0.60615 -0.46761 -0.51244 -1.64809 2.81418 1.49855 0.98329 1.50155 1.05051 1.61121 -1.04515 -0.00632 0.02521 0.13159 0.02486 -0.07878 0.00154 -0.00142 -0.00830 0.01644 0.01017 0.04949 -0.06659 0.00417 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74953 1.22059 0.89560 1.08588 0.80322 0.42998 1.97356 1.97648 1.97643 0.01079 0.00955 0.00888 0.42980 0.45522 0.46971 0.07707 0.14287 0.27604 1.13243 0.85926 0.95981 0.89048 1.06042 1.20282 1.14510 0.22374 0.45080 0.30643 1.17423 0.81441 0.70189 0.76626 0.85842 0.91825 0.91393 0.10377 0.24207 0.22516 1.17454 0.81402 0.75109 0.62815 0.97118 0.83500 0.70459 0.02720 0.24080 -0.03653 1.17417 0.81448 0.70462 0.82669 0.91101 0.92330 0.91592 0.23625 0.26615 0.24272 1.17426 0.81442 0.72286 0.68602 0.85471 0.92042 0.91926 0.12401 0.22768 0.22354 1.17438 0.81416 0.75230 0.54167 0.87794 0.79523 0.94876 -0.00895 0.25862 0.21192 1.17438 0.81427 0.75425 0.47823 0.92978 0.80708 0.88877 0.16947 0.26685 -0.01335 1.17447 0.81418 0.77351 0.45892 0.72218 0.83980 0.97729 0.06127 0.23625 0.12888 0.49376 0.59001 0.50636 0.25308 0.50693 0.25630 0.50293 0.25890 0.50269 0.24865 0.50198 0.24936 0.51099 0.26529 0.51071 0.27148 0.51113 0.27142 0.51227 0.22893 0.51067 0.23753 0.51094 0.23176 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Si O C C C C C C C H H H H H H H H H H H H 1.008812 -0.231291 -0.718397 -0.110031 -1.015302 -0.667191 -0.366034 -0.269737 -0.186748 -0.083770 0.240560 0.236770 0.238165 0.248661 0.248656 0.223725 0.217804 0.217451 0.258803 0.251797 0.257295 0.00000 3.17474420e-02 4.71746333e-02 -6.51965030e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0807 0.1199 -0.1657 0.2199 -55.8018 -64.7793 -61.3326 1.2386 -0.0156 0.1081 4.8361 -4.1414 -0.6947 1.2386 -0.0156 0.1081 71.1321 10.2140 14.9336 10.0847 9.3704 8.7270 26.8612 5.6104 4.1271 0.6906 -1788.0207 -408.4176 -275.2271 13.5392 -4.2214 -25.6168 1.8170 -11.5393 -4.4256 -395.2369 -336.1899 -119.6860 0.7194 -2.6745 -2.1694 0 -638.0039664 3.506E-9 6.999E-5 3.5955131,-3.0790405,-0.5164725,0.9208646,-0.0115838,0.0804004 C01 [X(C7H12O1Si1)] 0.0317474 0.0471746 -0.0651965 @ -0.000044606 -0.000016378 0.000007541 -0.000107817 -0.000168281 0.000082052 -0.000155613 0.000025649 -0.000019021 0.000023057 0.000112120 -0.000130017 -0.000058871 -0.000048985 0.000007119 0.000121807 0.000028791 0.000009490 -0.000069251 -0.000030857 0.000079889 -0.000101443 -0.000058255 0.000101369 0.000263436 0.000163785 -0.000159294 0.000065521 -0.000009922 0.000016168 0.000032247 -0.000026242 -0.000029630 0.000021851 -0.000047181 0.000004694 0.000053570 0.000024982 0.000009598 0.000006303 0.000045767 0.000003247 0.000019807 0.000023302 -0.000032791 -0.000002792 -0.000027639 -0.000000381 0.000005480 0.000014592 0.000026843 -0.000003458 0.000014495 -0.000020805 0.000006328 -0.000008298 0.000019886 -0.000017097 -0.000013589 0.000000851 -0.000058458 0.000002145 0.000023191 128.15980000000002 AuxInfo=1/0/N:6,5,3,8,7,9,4,2,1/CRV:4.3,5.3,6.3,7.3/rA:21SiOCC3CCC3C3C3HHHHHHHHHHHH/rB:;s1;s1s2;s1;s3;s4;s7;s2s8;s1;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000139420 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.15980000000002 0 1 AuxInfo=1/0/N:6,5,3,8,7,9,4,2,1/CRV:4.3,5.3,6.3,7.3/rA:21SiOCC3CCC3C3C3HHHHHHHHHHHH/rB:;s1;s1s2;s1;s3;s4;s7;s2s8;s1;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31742.inp" -scrdir="/scratch/" chk=000139420-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 000139420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 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| 0.000267 0.000071 0.021728 0.005933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.238895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 503.4666613972 122 276 122 38 38 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 0 128.15980000000002 AuxInfo=1/0/N:6,5,3,8,7,9,4,2,1/CRV:4.3,5.3,6.3,7.3/rA:21SiOCC3CCC3C3C3HHHHHHHHHHHH/rB:;s1;s1s2;s1;s3;s4;s7;s2s8;s1;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.850155 0.000000 1.920492 3.624068 0.000000 1.895352 1.428881 3.133306 0.000000 1.910953 3.597459 3.163687 3.124290 0.000000 2.912079 5.070433 1.550775 4.525332 3.590849 0.000000 3.038758 2.281249 4.287874 1.391111 4.295211 5.671585 0.000000 4.184297 2.284053 5.227139 2.300574 5.226819 6.712639 1.449307 0.000000 4.064439 1.404241 4.876514 2.280082 4.859774 6.376404 2.273108 1.383981 0.000000 1.514132 4.015208 2.816805 2.713915 2.815352 3.414264 3.297894 4.696295 4.987138 0.000000 2.500448 3.312315 1.108164 3.286881 3.395235 2.194628 4.537160 5.207419 4.579940 3.718175 0.000000 2.498744 3.874976 1.107612 3.291190 4.097688 2.193964 4.183850 5.108565 4.925341 3.037504 1.771558 0.000000 2.529253 4.618574 3.367182 4.086017 1.105225 3.286976 5.247993 6.267452 5.921228 3.131031 3.712422 4.364596 0.000000 2.524130 3.886343 4.119159 3.334256 1.104328 4.598843 4.255972 5.167792 4.953829 3.068760 4.397119 4.948974 1.788857 0.000000 2.519266 3.348057 3.395963 3.338561 1.105130 3.923535 4.608090 5.277494 4.631513 3.736250 3.258258 4.386917 1.791285 1.787051 0.000000 3.896359 5.742900 2.205370 5.335549 4.615489 1.105939 6.459084 7.409243 7.006540 4.412737 2.549156 2.531187 4.301028 5.656594 4.809635 0.000000 3.115351 5.635012 2.210995 4.834430 3.891013 1.106510 5.823624 7.018540 6.885914 3.093652 3.122757 2.574962 3.474546 4.752959 4.479755 1.783776 0.000000 3.141389 5.269395 2.210297 4.846393 3.175310 1.106006 6.099133 7.101663 6.648195 3.797773 2.556363 3.120876 2.649193 4.210929 3.402448 1.782362 1.786021 0.000000 3.386147 3.334022 4.704637 2.208559 4.723766 5.952704 1.089059 2.271597 3.326282 3.134189 5.166130 4.496495 5.566784 4.586342 5.242189 6.770698 5.902740 6.448864 0.000000 5.210415 3.334626 6.249672 3.352787 6.254101 7.736645 2.276604 1.088352 2.210207 5.570854 6.248015 6.041448 7.295620 6.108673 6.323988 8.413960 7.995504 8.163767 2.750468 0.000000 4.951517 2.116614 5.584139 3.282950 5.560609 7.067830 3.352471 2.279143 1.086762 5.995113 5.103272 5.666971 6.616405 5.680627 5.144580 7.616754 7.684832 7.279426 4.388954 2.788587 0.000000 C7H12OSi 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 0 128.15980000000002 AuxInfo=1/0/N:6,5,3,8,7,9,4,2,1/CRV:4.3,5.3,6.3,7.3/rA:21SiOCC3CCC3C3C3HHHHHHHHHHHH/rB:;s1;s1s2;s1;s3;s4;s7;s2s8;s1;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.7773199 0.7075783 0.6768707 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= 3403 NPrTT= 16514 LenC2= 3244 LenP2D= 10937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.86D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -637.760653390835 -637.818726482887 -0.058073092052 -637.969668674519 -0.150942191632 -637.967708776289 0.001959898230 -638.002456882236 -0.034748105947 -638.003808557733 -0.001351675497 -638.003855289928 -0.000046732195 -638.003875444789 -0.000020154861 -638.003876520799 -0.000001076009 -638.003962448650 -0.000085927851 -638.003962501578 -0.000000052928 -638.003962513420 -0.000000011842 -638.003962542275 -0.000000028855 -638.003962546586 -0.000000004311 -638.003962546755 -0.000000000169 -638.003962546791 -0.000000000036 -638.003962546795 -0.000000000004 -638.003962547 17 6.352682349421e+02 -2.507289307406e+03 7.305504485196e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29198584. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29192880. 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= 7503 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= 4.84D-15 1.52D-09 XBig12= 1.69D+02 8.20D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.84D-15 1.52D-09 XBig12= 3.87D+01 1.40D+00. 63 vectors produced by pass 2 Test12= 4.84D-15 1.52D-09 XBig12= 2.16D-01 6.33D-02. 63 vectors produced by pass 3 Test12= 4.84D-15 1.52D-09 XBig12= 4.44D-05 7.46D-04. 32 vectors produced by pass 4 Test12= 4.84D-15 1.52D-09 XBig12= 6.49D-09 1.18D-05. 3 vectors produced by pass 5 Test12= 4.84D-15 1.52D-09 XBig12= 5.39D-13 1.12D-07. 1 vectors produced by pass 6 Test12= 4.84D-15 1.52D-09 XBig12= 1.16D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 288 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.427 -4.525 77.924 0.506 0.404 91.900 196.794 -11.195 117.488 4.540 1.736 182.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT488.300S 2017-07-12T06:07:43.000+02:00 -65.44038 -18.82130 -9.94932 -9.93433 -9.90599 -9.90378 -9.88734 -9.88177 -9.87343 -5.06321 -3.47436 -3.47337 -3.47253 -1.00289 -0.72205 -0.68006 -0.66689 -0.62230 -0.55322 -0.53227 -0.50585 -0.47672 -0.43261 -0.39042 -0.38270 -0.37865 -0.36725 -0.35676 -0.35515 -0.34442 -0.32576 -0.31546 -0.30498 -0.28903 -0.27532 -0.25720 -0.24358 -0.20133 -0.03753 0.02234 0.03973 0.05677 0.07004 0.08463 0.10309 0.10810 0.12048 0.12459 0.13738 0.14048 0.15564 0.16178 0.16658 0.18101 0.18624 0.19125 0.19580 0.20803 0.22624 0.25244 0.25610 0.26724 0.27368 0.28509 0.28944 0.29962 0.30574 0.32494 0.33662 0.34202 0.35899 0.36787 0.38365 0.38849 0.41050 0.41181 0.44926 0.45291 0.48433 0.49009 0.51264 0.53395 0.57025 0.58793 0.62977 0.66917 0.72589 0.77706 0.81933 0.83788 0.87681 0.88898 0.90390 0.91634 0.94004 1.01293 1.04473 1.05467 1.07850 1.09702 1.10682 1.10984 1.12939 1.15666 1.16657 1.23629 1.30331 1.35801 1.69501 4.93918 4.96566 5.06072 5.58162 22.38698 22.45653 22.54356 22.59092 22.59915 22.64590 22.72039 41.49651 142.92731 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 Si O C C C C C C C H H H H H H H H H H H H 1.008805 -0.231290 -0.718397 -0.110021 -1.015288 -0.667224 -0.366027 -0.269747 -0.186747 -0.083768 0.240563 0.236773 0.238165 0.248659 0.248654 0.223731 0.217813 0.217461 0.258794 0.251796 0.257296 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Si O C C C C C C C 0.925037 -0.231290 -0.241061 -0.110021 -0.279810 -0.008219 -0.107233 -0.017951 0.070548 0.00000 3.12618594e-02 -4.45930552e-02 6.72434517e-02 1.29426970e+02 -4.52471141e+00 7.79244953e+01 5.05520951e-01 4.03759208e-01 9.18995531e+01 -8.9253 -0.0008 0.0012 0.0013 3.2546 13.8323 36.7485 62.5750 72.4924 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 36.6534 62.4920 72.4574 110.2316 146.5584 168.6396 208.5963 248.6241 272.7124 293.4720 444.6414 592.0151 617.6189 632.6725 640.0515 692.0793 733.0193 741.4556 780.0300 822.7557 858.9164 870.9453 875.5881 880.3939 908.3027 989.2118 991.8297 997.7422 1025.5130 1031.2723 1095.2503 1127.1008 1194.4624 1237.8083 1249.5276 1301.6639 1338.9299 1392.1672 1442.2079 1449.9700 1451.1788 1453.8065 1483.2119 1486.9752 1537.0323 2096.8695 2971.7203 2985.7761 2988.1065 3038.4963 3062.9495 3071.3687 3091.6562 3096.1528 3213.2823 3228.6838 3262.6160 4.0110 2.1794 3.9488 2.5098 1.0887 2.1699 1.3872 3.2946 3.5126 2.9770 5.5440 3.0592 3.5238 1.4640 2.2550 2.2156 1.2681 1.5087 1.2414 1.2590 2.5192 6.1296 1.7897 1.4140 1.2809 1.5471 1.6652 1.2443 2.5493 3.6516 3.9675 1.5405 1.4945 1.2211 1.4085 1.1927 2.2897 1.1857 1.0770 1.3020 2.9308 1.0598 1.0466 1.0422 5.1388 1.0406 1.0349 1.0593 1.0339 1.0998 1.0997 1.1002 1.0984 1.0986 1.0923 1.0974 1.1087 0.0032 0.0050 0.0122 0.0180 0.0138 0.0364 0.0356 0.1200 0.1539 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