Gaussian 09 GINC-KIMIK2077 CBGUSER 000018013 EM64L-G09RevD.01 27-Apr-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 104.1384 0 1 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13333.inp" -scrdir="/scratch/" chk=000018013.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 000018013 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 1 1 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 1.0078250 1.0078250 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 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 3 4 5 6 7 21 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.8753 1.8754 1.8753 1.8751 1.4225 0.9725 1.5263 1.0971 1.0972 1.0939 1.094 1.094 1.094 1.094 1.094 1.0941 1.094 1.0941 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 1 7 7 8 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 2 3 3 19 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 5 6 6 21 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 19 20 19 20 20 109.4553 109.4753 109.4885 109.4642 109.4756 109.4685 107.4817 116.0966 108.8318 108.7003 108.9127 108.6234 105.1189 110.6757 110.8713 110.6048 108.2644 108.2128 108.1135 110.6367 110.8115 110.6718 108.1633 108.2246 108.2361 110.681 110.6811 110.6929 108.2292 108.2291 108.2335 109.9282 107.5255 108.2899 111.3387 111.7266 107.8827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 21 21 21 1 1 1 8 8 8 9 9 9 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 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 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 3 19 20 2 19 20 2 19 20 2 19 20 -57.0447 179.6989 65.7217 62.9394 -60.317 -174.2942 -177.0509 59.6927 -54.2845 -57.8576 62.3009 -177.7768 -177.8485 -57.69 62.2323 62.1565 -177.685 -57.7627 178.6772 -61.3561 58.725 -61.3441 58.6226 178.7037 58.6552 178.6219 -61.297 -59.9685 60.0245 -179.9692 -179.9623 -59.9693 60.037 60.0454 -179.9616 -59.9554 59.9037 -178.738 -62.409 177.8406 58.794 -61.9068 -58.9452 -177.9918 61.3074 55.0339 -64.0127 175.2865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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= 2775 NPrTT= 13068 LenC2= 2709 LenP2D= 9241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.00D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00426 0.01094 0.01095 0.01097 0.01189 0.03678 0.04330 0.05306 0.05350 0.05419 0.05549 0.05914 0.05958 0.05991 0.06013 0.06016 0.06023 0.06053 0.08408 0.12189 0.12548 0.14121 0.14377 0.14672 0.15342 0.15973 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16173 0.16683 0.19808 0.20979 0.20996 0.21455 0.21975 0.23472 0.30392 0.34017 0.34064 0.34219 0.34345 0.34347 0.34353 0.34354 0.34357 0.34357 0.34360 0.34368 0.34469 0.36017 0.46117 0.55855 RFO step: Lambda=-1.62088644D-07. 1 2 3 0.00119037 0.00000168 0.00000000 0.00000174 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 3.65436 3.62119 3.62362 3.61867 2.79286 1.87270 2.90528 2.10022 2.09483 2.08960 2.08941 2.08981 2.08993 2.08956 2.09000 2.08970 2.08951 2.08962 2.08504 2.10155 1.90999 1.91591 1.89257 1.91136 1.91936 1.91456 1.89103 1.99932 1.88363 1.89486 1.91739 1.90206 1.86159 1.94050 1.94397 1.93422 1.88249 1.88145 1.87855 1.93294 1.94485 1.94127 1.87884 1.87998 1.88325 1.93950 1.93942 1.93640 1.88256 1.88148 1.88204 1.97463 1.80790 1.92062 1.93805 1.92920 1.88844 -1.00233 3.13929 1.12784 1.09580 -1.04577 -3.05721 -3.09603 1.04559 -0.96586 -0.98561 1.11448 -3.07785 -3.08652 -0.98643 1.10443 1.09158 -3.09151 -1.00065 3.10680 -1.08542 1.01677 -1.07909 1.01188 3.11407 1.02892 3.11988 -1.06111 -1.04759 1.04884 -3.14064 -3.13542 -1.03899 1.05471 1.04461 3.14104 -1.04844 0.95176 3.05189 -1.21579 3.06363 1.03937 -1.05670 -1.09636 -3.12062 1.06650 0.93738 -1.08688 3.10024 -0.00001 0.00005 0.00005 0.00004 -0.00022 0.00008 0.00009 0.00005 0.00003 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00040 0.00009 0.00007 0.00000 -0.00054 0.00003 0.00010 0.00019 0.00021 0.00009 0.00010 0.00009 0.00008 0.00009 0.00009 0.00009 0.00008 0.00006 0.00008 0.00013 -0.00011 -0.00003 -0.00001 0.00002 0.00007 0.00006 0.00012 0.00040 0.00020 0.00016 -0.00028 -0.00020 -0.00032 0.00008 -0.00002 0.00018 -0.00009 -0.00009 -0.00007 0.00020 -0.00002 0.00006 -0.00006 -0.00008 -0.00011 0.00008 0.00011 0.00003 -0.00013 -0.00006 -0.00005 -0.00011 0.00029 0.00027 -0.00022 -0.00015 -0.00005 -0.00031 -0.00036 -0.00018 -0.00037 -0.00042 -0.00024 -0.00032 -0.00038 -0.00020 0.00129 0.00121 0.00123 0.00138 0.00131 0.00133 0.00125 0.00118 0.00120 -0.00034 -0.00030 -0.00042 -0.00049 -0.00045 -0.00056 -0.00035 -0.00031 -0.00042 0.00013 0.00009 0.00013 0.00023 0.00019 0.00023 0.00012 0.00008 0.00012 -0.00295 -0.00309 -0.00288 0.00016 0.00001 0.00032 0.00050 0.00035 0.00065 -0.00016 -0.00031 -0.00001 0.00014 0.00008 0.00008 0.00011 -0.00021 0.00007 0.00031 0.00000 -0.00009 -0.00002 -0.00002 -0.00005 -0.00004 -0.00001 -0.00002 -0.00004 -0.00003 0.00002 0.00003 -0.00003 -0.00004 0.00003 0.00005 -0.00001 -0.00002 -0.00001 0.00005 -0.00007 -0.00011 -0.00009 0.00015 0.00001 0.00013 -0.00008 -0.00008 0.00000 0.00005 0.00007 0.00005 0.00000 -0.00009 -0.00006 0.00005 0.00007 0.00005 0.00004 0.00000 -0.00017 0.00010 0.00001 0.00002 0.00012 0.00002 -0.00021 0.00022 -0.00015 0.00001 -0.00019 -0.00025 -0.00029 -0.00021 -0.00026 -0.00031 -0.00017 -0.00023 -0.00027 0.00131 0.00126 0.00128 0.00131 0.00126 0.00127 0.00134 0.00129 0.00130 -0.00038 -0.00038 -0.00043 -0.00041 -0.00041 -0.00046 -0.00046 -0.00045 -0.00050 0.00008 0.00024 0.00015 0.00011 0.00027 0.00017 0.00014 0.00030 0.00021 -0.00064 -0.00029 -0.00037 -0.00016 -0.00041 -0.00047 -0.00025 -0.00050 -0.00055 -0.00001 -0.00026 -0.00031 -0.00026 0.00016 0.00015 0.00011 -0.00075 0.00010 0.00041 0.00019 0.00013 0.00007 0.00008 0.00005 0.00004 0.00008 0.00007 0.00006 0.00005 0.00007 0.00012 0.00010 -0.00015 0.00000 0.00004 0.00002 0.00005 0.00005 0.00017 0.00032 0.00009 0.00007 -0.00014 -0.00019 -0.00019 0.00000 -0.00010 0.00018 -0.00004 -0.00002 -0.00002 0.00020 -0.00011 0.00000 -0.00001 -0.00001 -0.00007 0.00013 0.00012 -0.00014 -0.00003 -0.00005 -0.00003 0.00000 0.00031 0.00006 0.00000 -0.00030 -0.00004 -0.00050 -0.00061 -0.00047 -0.00058 -0.00069 -0.00055 -0.00049 -0.00060 -0.00046 0.00260 0.00248 0.00251 0.00269 0.00256 0.00260 0.00259 0.00247 0.00250 -0.00072 -0.00068 -0.00084 -0.00090 -0.00086 -0.00102 -0.00080 -0.00076 -0.00092 0.00021 0.00033 0.00027 0.00034 0.00046 0.00040 0.00026 0.00038 0.00032 -0.00359 -0.00339 -0.00324 0.00000 -0.00040 -0.00015 0.00024 -0.00016 0.00009 -0.00017 -0.00057 -0.00032 3.65410 3.62135 3.62377 3.61878 2.79211 1.87280 2.90569 2.10041 2.09496 2.08967 2.08949 2.08986 2.08997 2.08964 2.09008 2.08976 2.08956 2.08970 2.08515 2.10164 1.90983 1.91590 1.89261 1.91137 1.91941 1.91461 1.89120 1.99964 1.88372 1.89494 1.91726 1.90187 1.86139 1.94050 1.94386 1.93440 1.88245 1.88143 1.87853 1.93314 1.94474 1.94127 1.87883 1.87997 1.88319 1.93963 1.93954 1.93626 1.88252 1.88144 1.88201 1.97463 1.80822 1.92068 1.93805 1.92890 1.88839 -1.00283 3.13868 1.12737 1.09522 -1.04645 -3.05776 -3.09652 1.04499 -0.96632 -0.98301 1.11696 -3.07533 -3.08383 -0.98387 1.10703 1.09417 -3.08905 -0.99815 3.10608 -1.08610 1.01593 -1.07999 1.01102 3.11305 1.02811 3.11912 -1.06204 -1.04739 1.04917 -3.14037 -3.13509 -1.03854 1.05511 1.04486 3.14142 -1.04812 0.94817 3.04851 -1.21903 3.06363 1.03897 -1.05685 -1.09612 -3.12077 1.06659 0.93721 -1.08745 3.09991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000029 0.005081 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.793271e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 3 4 5 6 7 21 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.9338 1.9163 1.9175 1.9149 1.4779 0.991 1.5374 1.1114 1.1085 1.1058 1.1057 1.1059 1.1059 1.1057 1.106 1.1058 1.1057 1.1058 1.1034 1.1121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 4 4 5 7 1 1 1 7 7 8 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 2 3 3 19 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 5 6 6 21 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 19 20 19 20 20 109.4342 109.7734 108.436 109.5128 109.9714 109.6963 108.3483 114.5525 107.9238 108.5677 109.8585 108.9799 106.661 111.1827 111.3811 110.8224 107.8588 107.7994 107.6329 110.7495 111.4318 111.2267 107.6498 107.7147 107.9026 111.1249 111.1208 110.9473 107.8625 107.801 107.8328 113.1379 103.5851 110.0435 111.042 110.5352 108.1994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 21 21 21 1 1 1 8 8 8 9 9 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 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 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 3 19 20 2 19 20 2 19 20 2 19 -57.4293 179.868 64.6205 62.7847 -59.918 -175.1655 -177.3893 59.908 -55.3395 -56.4715 63.8549 -176.3475 -176.8447 -56.5182 63.2793 62.5428 -177.1308 -57.3332 178.0068 -62.1897 58.2568 -61.827 57.9765 178.423 58.9526 178.7561 -60.7974 -60.0226 60.0941 -179.9456 -179.6466 -59.53 60.4304 59.8516 179.9682 -60.0714 54.5319 174.8606 -69.6597 175.5329 59.5516 -60.5445 -62.8168 -178.7981 61.1058 53.7078 -62.2735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1384 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.143589 0.000000 1.875290 2.415225 0.000000 1.875370 4.810428 3.062102 0.000000 1.875309 4.882305 3.062428 3.062284 0.000000 1.875089 5.471027 3.062498 3.062319 3.062135 0.000000 2.892169 1.422497 1.526343 3.525066 3.586213 4.461663 0.000000 2.459347 2.652396 1.097051 4.002824 3.245735 3.240552 2.149123 0.000000 2.457602 2.617772 1.097159 3.290565 3.999750 3.193326 2.145475 1.742168 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74952 1.22060 0.89573 1.08559 0.79593 0.27075 1.97577 1.97590 1.97593 0.00988 0.00983 0.00988 0.44513 0.44608 0.44494 0.14049 0.12823 0.13834 1.13229 0.85954 0.94441 0.89021 1.11022 1.20894 1.14665 0.36635 0.40559 0.35613 1.17417 0.81428 0.70282 0.77062 0.93986 0.88827 0.90799 0.20756 0.18494 0.21165 1.17411 0.81442 0.70420 0.82085 0.91158 0.92533 0.94432 0.23216 0.24233 0.26494 1.17412 0.81442 0.70418 0.81931 0.91221 0.92645 0.94183 0.23411 0.24293 0.26274 1.17412 0.81442 0.70453 0.81857 0.92980 0.93931 0.91108 0.24980 0.25932 0.22194 1.17435 0.81426 0.74240 0.58815 0.74746 0.88720 0.97408 0.03917 0.10008 0.25119 0.51195 0.27393 0.50853 0.23823 0.50707 0.25435 0.50770 0.25645 0.50716 0.25417 0.50722 0.25390 0.50764 0.25643 0.50746 0.25875 0.50739 0.25774 0.50725 0.25524 0.50690 0.25617 0.52127 0.25303 0.52346 0.28358 0.50007 0.16814 -1.6032 -0.2797 -1.3396 2.1078 -61.2982 -52.6937 -52.0657 -1.3566 -5.1599 1.5020 -5.9457 2.6588 3.2868 -1.3566 -5.1599 1.5020 -2.8042 -0.5110 0.4539 17.3277 -1.7626 -16.4681 17.9179 -6.5988 -0.0998 4.5312 -1167.2087 -342.5876 -332.0066 -43.1362 -55.1074 -7.1675 -0.2345 0.7093 0.4329 -232.5170 -222.5241 -111.5361 15.7974 -2.0630 3.7617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1384 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.271255 0.000000 1.933802 2.516652 0.000000 1.916250 4.909162 3.142852 0.000000 1.917537 5.025872 3.150471 3.131077 0.000000 1.914916 5.634101 3.122282 3.137758 3.133526 0.000000 2.928133 1.477919 1.537406 3.578510 3.644258 4.520203 0.000000 2.509506 2.805373 1.111390 4.085763 3.318792 3.285512 2.181665 0.000000 2.516676 2.720889 1.108538 3.360639 4.093462 3.255597 2.168191 1.780590 0.000000 2.534966 4.952632 3.326952 1.105767 4.097674 3.378016 3.828012 4.336076 3.171362 0.000000 2.537594 4.647260 3.392482 1.105670 3.321777 4.103839 3.329256 4.387668 3.740926 1.787488 0.000000 2.530135 5.988232 4.107954 1.105881 3.369971 3.328826 4.618150 4.950147 4.349823 1.786982 1.785010 0.000000 2.530355 6.082736 4.114081 3.356648 1.105942 3.335747 4.664545 4.322566 4.956853 4.380738 3.632228 3.222241 0.000000 2.539512 4.754976 3.387998 3.334875 1.105748 4.101606 3.387109 3.666419 4.402802 4.343483 3.147624 3.669336 1.785313 0.000000 2.536893 5.157693 3.351745 4.098522 1.105982 3.358725 3.946414 3.141368 4.338037 4.973274 4.339692 4.386495 1.786242 1.788221 0.000000 2.533000 5.772712 3.330800 4.102663 3.348542 1.105822 4.789539 3.111778 3.547701 4.387253 4.976503 4.350041 3.638421 4.370673 3.198939 0.000000 2.532872 5.721076 3.331315 3.351364 4.099601 1.105720 4.766070 3.599845 3.082315 3.218761 4.378374 3.621828 4.353487 4.976015 4.373254 1.787614 0.000000 2.530551 6.599386 4.093659 3.356209 3.347596 1.105780 5.384105 4.301919 4.281588 3.698584 4.360314 3.171330 3.173420 4.360009 3.667201 1.786963 1.787243 0.000000 3.132143 2.041492 2.190692 3.133664 4.001406 4.820897 1.103354 3.105913 2.533331 3.276241 2.672043 4.195235 4.887682 3.646246 4.553918 5.309004 4.969453 5.582661 0.000000 3.136168 2.132513 2.190857 3.916316 3.209511 4.851418 1.112090 2.537409 3.098403 4.428522 3.534782 4.831280 4.251219 2.713547 3.433020 5.034865 5.317014 5.610596 1.794603 0.000000 4.509997 0.990988 2.659211 5.474948 5.141875 5.682337 2.021978 2.533403 2.922327 5.567556 5.331338 6.522835 6.235410 4.969262 5.060631 5.629018 5.811702 6.694751 2.871062 2.450799 0.000000 2.8440796 1.0360068 1.0275007 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= 105 105 105 105 105 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 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= 2775 NPrTT= 13068 LenC2= 2705 LenP2D= 9155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.60D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -562.779567381585 -562.885362447260 -0.105795065675 -563.111597983966 -0.226235536706 -563.116182634615 -0.004584650649 -563.119569727067 -0.003387092453 -563.119605229523 -0.000035502456 -563.119606564654 -0.000001335131 -563.119687052879 -0.000080488225 -563.119687330939 -0.000000278060 -563.119687329251 0.000000001688 -563.119687346846 -0.000000017595 -563.119687347442 -0.000000000595 -563.119687347504 -0.000000000063 -563.119687347514 -0.000000000010 -563.119687348 14 5.612863470308e+02 -2.118059778832e+03 5.981326004375e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17092168. IVT= 53572 IEndB= 53572 NGot= 402653184 MDV= 386516657 LenX= 386516657 LenY= 386504980 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.30736131e-01 -1.10031261e-01 -5.27044789e-01 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004617437 0.001666509 -0.000097134 0.030911476 -0.001966328 0.015843068 0.002588373 -0.001058031 0.000957900 0.000031087 0.002181671 0.003137215 -0.000504108 0.002636428 -0.003180889 -0.001522569 -0.003308330 -0.000104331 -0.017573086 0.003067902 -0.001096332 0.000348263 -0.004494738 -0.008701893 0.002250020 -0.003632148 0.006678260 0.001196858 -0.002800842 0.007168083 0.003760868 0.006559120 0.001553833 -0.006665535 0.003096713 0.001696418 -0.006733171 0.003290233 -0.001364512 0.003790430 0.006564339 -0.001558269 0.000572957 -0.002732180 -0.007397996 -0.000453367 -0.005234487 -0.005682633 -0.000087412 -0.005362627 0.005565501 -0.007300241 0.001254982 0.000176789 0.002224681 0.001376239 0.005544917 -0.006964445 0.009142245 -0.007588314 0.004746359 -0.010246671 -0.011549678 0.030911476 0.006651221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -563.127301900982 -563.127332370627 -0.000030469644 -563.127332121431 0.000000249196 -563.127332752596 -0.000000631165 -563.127332770146 -0.000000017550 -563.127332771219 -0.000000001073 -563.127332771252 -0.000000000032 -563.127332771257 -0.000000000005 -563.127332771 8 5.606975303048e+02 -2.100610313757e+03 5.897432583537e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17090950. IVT= 53572 IEndB= 53572 NGot= 402653184 MDV= 386516657 LenX= 386516657 LenY= 386504980 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -65.435665 -18.748762 -9.939632 -9.880327 -9.871758 -9.871435 -9.870798 -5.056796 -3.467293 -3.467050 -3.467022 -0.912953 -0.674961 -0.637088 -0.610375 -0.609930 -0.554370 -0.438454 -0.420037 -0.397935 -0.371428 -0.361641 -0.359790 -0.347869 -0.343598 -0.340899 -0.336916 -0.321223 -0.285148 -0.261821 -0.261266 -0.249100 -0.207343 0.044858 0.055332 0.064120 0.068909 0.083819 0.105288 0.114258 0.127625 0.130354 0.145261 0.151451 0.163842 0.171312 0.179994 0.186413 0.190176 0.198257 0.209805 0.220462 0.229957 0.251018 0.259572 0.266037 0.277489 0.285086 0.288251 0.308762 0.316450 0.360478 0.368105 0.381152 0.404943 0.440588 0.478690 0.488846 0.512257 0.533069 0.545309 0.555415 0.675892 0.779331 0.846023 0.856139 0.875298 0.893953 0.911175 0.924627 0.979975 1.008633 1.023620 1.035901 1.049689 1.099424 1.102506 1.119127 1.126925 1.152243 1.159331 1.198651 1.206475 1.300527 1.649618 5.005794 5.007421 5.050842 5.603287 22.509122 22.592184 22.602249 22.609551 22.639628 41.495654 142.957959 92.155326 29.119142 15.960760 15.956657 15.956410 15.956347 15.956367 13.056501 12.093895 12.093552 12.094010 2.543169 1.457756 1.354630 1.311400 1.311471 1.455268 1.399914 1.414129 1.208681 0.981221 0.927965 0.943437 1.069016 1.031101 1.151524 0.992819 1.237010 1.578382 1.335312 1.301206 1.733900 2.210485 1.492805 1.225801 1.160125 1.117588 1.185539 0.945551 1.702052 0.683803 1.071716 1.026512 1.215785 1.005283 1.322860 1.086865 1.450302 1.203419 1.161806 1.329332 1.408610 1.522680 1.384792 1.359358 1.746660 1.730316 1.330442 1.547485 1.418416 1.524062 1.465032 1.338713 1.596993 1.130869 2.070093 1.764774 2.065331 2.602408 2.166930 2.162189 2.379181 2.441380 2.640636 3.093705 3.052139 2.686985 2.831770 2.831457 3.085002 2.736450 2.626713 2.678061 2.745245 2.594991 2.572767 2.568322 2.617177 2.606767 2.610216 2.614823 2.677909 2.649964 2.752835 4.768761 9.677833 9.674061 9.719129 22.174288 57.404627 57.399268 57.391649 57.392329 57.382752 105.851001 369.839537 5.606975303048D+02 PT568.700S 2017-04-27T16:27:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Si O C C C C C H H H H H H H H H H H H H H 1.281486 -0.420339 -0.802175 -1.034242 -1.032292 -1.022893 -0.318351 0.214118 0.253240 0.238583 0.235850 0.238663 0.238881 0.235923 0.233792 0.234868 0.237503 0.236929 0.225702 0.192959 0.331793 0.00000 -9.87144 -9.87080 -5.05680 -3.46729 -3.46705 -3.46702 -0.91295 -0.67496 -0.63709 -0.61038 -0.60993 -0.55437 -0.43845 -0.42004 -0.39794 -0.37143 -0.36164 -0.35979 -0.34787 -0.34360 -0.34090 -0.33692 -0.32122 -0.28515 -0.26182 -0.26127 -0.24910 -0.20734 0.04486 0.05533 0.06412 0.06891 0.08382 0.10529 0.11426 0.12763 0.13035 0.14526 0.15145 0.16384 0.17131 0.17999 0.18641 0.19018 0.19826 0.20981 0.22046 0.22996 0.25102 0.25957 0.26604 0.27749 0.28509 0.28825 0.30876 0.31645 0.36048 0.36811 0.38115 0.40494 0.44059 0.47869 0.48885 0.51226 0.53307 0.54531 0.55541 0.67589 0.77933 0.84602 0.85614 0.87530 0.89395 0.91118 0.92463 0.97997 1.00863 1.02362 1.03590 1.04969 1.09942 1.10251 1.11913 1.12692 1.15224 1.15933 1.19865 1.20647 1.30053 1.64962 5.00579 5.00742 5.05084 5.60329 22.50912 22.59218 22.60225 22.60955 22.63963 41.49565 142.95796 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 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 -65.43567 -18.74876 -9.93963 -9.88033 -9.87176 -9.87144 -9.87080 -5.05680 -3.46729 -3.46705 -3.46702 -0.91295 -0.67496 -0.63709 -0.61038 -0.60993 -0.55437 -0.43845 -0.42004 -0.39794 -0.37143 -0.36164 -0.35979 -0.34787 -0.34360 -0.34090 -0.33692 -0.32122 -0.28515 -0.26182 -0.26127 -0.24910 -0.20734 0.04486 0.05533 0.06412 0.06891 0.08382 0.10529 0.11426 0.12763 0.13035 0.14526 0.15145 0.16384 0.17131 0.17999 0.18641 0.19018 0.19826 0.20981 0.22046 0.22996 0.25102 0.25957 0.26604 0.27749 0.28509 0.28825 0.30876 0.31645 0.36048 0.36811 0.38115 0.40494 0.44059 0.47869 0.48885 0.51226 0.53307 0.54531 0.55541 0.67589 0.77933 0.84602 0.85614 0.87530 0.89395 0.91118 0.92463 0.97997 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-0.04227 -0.10123 -0.02049 -0.24023 0.29932 -0.14115 -0.50009 0.13448 0.59015 -0.28165 0.16146 -0.13715 -0.29675 0.50282 0.31044 0.22551 -0.71900 0.31162 -0.33267 -0.35073 -0.02226 -0.01819 0.03719 0.03864 0.02087 0.00087 0.00181 0.00055 0.00215 0.01407 0.00645 0.00001 -0.00045 0.00370 0.00046 -0.00028 -0.00010 0.00069 0.00038 0.00032 0.00113 -0.00187 -0.01207 0.00532 -0.00465 0.00552 -0.00219 -0.02624 -0.07627 0.00466 -0.03766 -0.03514 0.03461 -0.00028 -0.05806 -0.02418 -0.05988 -0.01929 0.06618 0.08155 0.02085 0.02882 0.15679 -0.20878 0.10593 0.27039 -0.08383 -0.20482 -0.03741 -0.62253 0.08677 0.03975 -0.64926 -0.34427 -0.81170 -0.17045 -0.21167 0.31386 0.06074 -0.37709 0.74852 -0.17203 -0.43903 1.16665 -0.38869 -0.54703 0.11021 0.66657 1.27920 -0.02815 -0.19290 0.08213 0.48205 0.71815 -0.21169 0.21922 -0.50379 -0.59698 -0.61369 -0.05155 0.75908 -0.10801 0.24788 -0.66186 0.60943 -0.14799 0.28748 -0.50792 0.07895 1.01000 -1.64216 -0.36287 1.13387 0.22368 -1.08572 0.37400 -0.02335 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0.00072 0.01473 0.00157 -0.00295 0.00134 -0.00132 0.00580 -0.02035 0.00253 0.00009 0.00069 0.00055 -0.00017 -0.00029 0.00008 -0.00034 0.00126 0.00043 0.00072 0.00059 0.01475 -0.01964 0.01499 0.00110 -0.00007 0.06361 -0.12118 -0.00715 0.08013 0.00948 -0.00339 -0.02203 -0.02912 -0.01574 -0.00937 -0.00106 0.00656 -0.11888 -0.03191 -0.01330 -0.05857 -0.00481 0.88795 0.30582 -0.00989 -0.09230 0.31444 0.20374 -0.95569 0.09783 0.46098 0.02449 0.04236 -0.61748 -0.13245 -0.11918 -0.14394 -0.02498 -0.31024 -0.11235 -0.24548 0.12624 -0.04123 0.04950 0.03010 0.00594 0.18339 -0.35606 -0.02270 0.16575 -0.25575 -0.00563 -0.19989 0.00957 -0.51152 0.10196 0.06620 -0.13913 0.05454 -0.26739 -0.25694 0.18092 0.29271 1.71490 0.65897 -0.03470 0.21732 0.30154 0.46298 -0.83320 0.20358 0.29654 0.30244 -0.03775 -0.05502 -0.04573 -0.13872 -0.05388 0.01696 0.02660 0.36048 -0.14307 -0.25829 -0.29600 -0.00291 -0.01520 -0.06001 -0.08425 -0.01532 0.01414 0.00142 -0.01677 0.01458 -0.02768 -0.01678 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 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 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 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 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|20 H 1S|2S|21 H 1S|2S 0.74953 1.22059 0.89598 1.08563 0.79771 0.31148 1.97436 1.97498 1.97499 0.01062 0.01030 0.01036 0.43188 0.43884 0.43738 0.14774 0.12809 0.13753 1.13239 0.85946 0.94896 0.90695 1.06760 1.18983 1.16944 0.36899 0.40634 0.39333 1.17424 0.81433 0.70125 0.77782 0.91373 0.88145 0.90262 0.21092 0.18326 0.21253 1.17417 0.81446 0.70273 0.83260 0.90481 0.91502 0.92840 0.23459 0.24663 0.26885 1.17418 0.81446 0.70268 0.83151 0.90513 0.91568 0.92605 0.23695 0.24754 0.26614 1.17418 0.81445 0.70311 0.83011 0.91800 0.92480 0.90479 0.25293 0.26308 0.22662 1.17444 0.81426 0.74133 0.60690 0.72237 0.88190 0.96478 0.03783 0.11500 0.23846 0.50615 0.28407 0.50450 0.25305 0.50280 0.26079 0.50332 0.26193 0.50295 0.26124 0.50293 0.26052 0.50336 0.26239 0.50309 0.26475 0.50314 0.26392 0.50300 0.26163 0.50283 0.26288 0.51725 0.26011 0.51542 0.29473 0.49121 0.18073 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 H H H H H H H H H H H H H H 1.262022 -0.443274 -0.772151 -1.022249 -1.020317 -1.012062 -0.297267 0.209785 0.242445 0.236409 0.234744 0.235813 0.236547 0.234252 0.232166 0.232938 0.235369 0.234284 0.222634 0.189852 0.328058 0.00000 -7.37444911e-01 -1.86625921e-01 -4.98317332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8744 -0.4744 -1.2666 2.3114 -61.7968 -52.5004 -52.3311 -2.3398 -4.9729 1.4150 -6.2541 3.0424 3.2117 -2.3398 -4.9729 1.4150 -5.2444 -1.3932 0.9256 17.3708 -6.2947 -16.4510 16.3142 -6.1781 -0.0161 4.4394 -1219.3928 -355.5341 -342.9604 -58.7500 -60.0122 -8.1858 -0.0848 -0.2734 0.6024 -239.4587 -235.6000 -115.1976 16.5027 -2.6908 3.3256 0 -563.1273328 6.07E-9 5.433E-5 -4.649739,2.2619558,2.3877833,-1.7395655,-3.6972448,1.0520172 C01 [X(C5H14O1Si1)] -0.7374449 -0.1866259 -0.4983173 @ 0.000049002 -0.000016859 -0.000008891 -0.000216001 0.000109148 0.000051131 -0.000092295 -0.000029077 -0.000001868 -0.000014169 0.000013809 0.000021591 -0.000016157 0.000023573 -0.000013275 0.000001134 -0.000022323 -0.000010670 0.000291525 -0.000047101 0.000040035 -0.000002333 -0.000032124 -0.000037597 0.000006443 -0.000021100 0.000025420 0.000025487 -0.000008052 0.000015991 0.000010227 0.000029177 -0.000011399 -0.000017866 -0.000000840 0.000013559 -0.000007697 0.000013757 -0.000010207 0.000027432 0.000025301 0.000007341 0.000018976 -0.000007365 -0.000021787 -0.000014390 -0.000006719 -0.000015201 -0.000016189 -0.000003631 0.000012266 -0.000028853 0.000038642 -0.000006889 0.000003156 0.000011972 0.000031741 -0.000010897 -0.000003895 -0.000029972 0.000003465 -0.000066294 -0.000051319 104.1384 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000018013 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H14OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.1384 0 1 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30793.inp" -scrdir="/scratch/" chk=000018013-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 000018013 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 1 1 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 1.0078250 1.0078250 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 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| 0.000385 0.000095 0.041704 0.013346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.995321e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 387.0421895435 106 236 106 33 33 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 0 104.1384 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.271256 0.000000 1.933801 2.516653 0.000000 1.916251 4.909163 3.142852 0.000000 1.917537 5.025872 3.150470 3.131077 0.000000 1.914916 5.634101 3.122282 3.137759 3.133525 0.000000 2.928133 1.477920 1.537406 3.578510 3.644257 4.520203 0.000000 2.509505 2.805373 1.111389 4.085763 3.318791 3.285512 2.181664 0.000000 2.516676 2.720889 1.108537 3.360639 4.093461 3.255597 2.168191 1.780590 0.000000 2.534966 4.952632 3.326951 1.105768 4.097673 3.378016 3.828011 4.336075 3.171362 0.000000 2.537594 4.647259 3.392481 1.105670 3.321776 4.103839 3.329255 4.387667 3.740925 1.787488 0.000000 2.530135 5.988233 4.107953 1.105881 3.369971 3.328826 4.618150 4.950147 4.349823 1.786982 1.785010 0.000000 2.530355 6.082736 4.114081 3.356647 1.105943 3.335747 4.664545 4.322565 4.956853 4.380737 3.632227 3.222241 0.000000 2.539512 4.754977 3.387998 3.334875 1.105748 4.101605 3.387109 3.666419 4.402802 4.343483 3.147624 3.669337 1.785313 0.000000 2.536892 5.157694 3.351745 4.098523 1.105982 3.358725 3.946414 3.141367 4.338037 4.973274 4.339692 4.386495 1.786242 1.788221 0.000000 2.533000 5.772713 3.330800 4.102664 3.348541 1.105822 4.789539 3.111778 3.547702 4.387253 4.976502 4.350041 3.638421 4.370672 3.198939 0.000000 2.532872 5.721076 3.331315 3.351364 4.099600 1.105719 4.766070 3.599845 3.082316 3.218761 4.378374 3.621828 4.353487 4.976015 4.373254 1.787614 0.000000 2.530551 6.599386 4.093659 3.356209 3.347596 1.105780 5.384105 4.301919 4.281588 3.698583 4.360313 3.171329 3.173420 4.360009 3.667201 1.786964 1.787242 0.000000 3.132144 2.041492 2.190693 3.133665 4.001406 4.820897 1.103354 3.105913 2.533331 3.276241 2.672043 4.195236 4.887682 3.646246 4.553919 5.309004 4.969454 5.582662 0.000000 3.136169 2.132514 2.190857 3.916317 3.209511 4.851418 1.112091 2.537409 3.098403 4.428523 3.534782 4.831281 4.251219 2.713547 3.433020 5.034865 5.317014 5.610597 1.794603 0.000000 4.509997 0.990988 2.659211 5.474948 5.141874 5.682337 2.021978 2.533403 2.922327 5.567555 5.331337 6.522835 6.235410 4.969262 5.060631 5.629018 5.811702 6.694751 2.871062 2.450798 0.000000 C5H14OSi 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 0 104.1384 AuxInfo=1/0/N:4,5,6,7,3,2,1/E:(1,2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.8440798 1.0360068 1.0275006 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= 2775 NPrTT= 13068 LenC2= 2705 LenP2D= 9155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.60D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -562.806860962601 -562.899782906306 -0.092921943706 -563.116532483715 -0.216749577409 -563.122416443958 -0.005883960244 -563.127143433366 -0.004726989408 -563.127169182896 -0.000025749530 -563.127171892034 -0.000002709138 -563.127331637671 -0.000159745636 -563.127331814860 -0.000000177189 -563.127331814356 0.000000000504 -563.127331829823 -0.000000015466 -563.127331830224 -0.000000000402 -563.127331830259 -0.000000000035 -563.127331830258 0.000000000001 -563.127331830 14 5.606975811206e+02 -2.100610372389e+03 5.897432698947e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17091130. IVT= 53752 IEndB= 53752 NGot= 402653184 MDV= 386516477 LenX= 386516477 LenY= 386504800 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= 5671 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17088352. 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= 5671 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= 3.65D-15 1.52D-09 XBig12= 8.31D+01 3.28D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.65D-15 1.52D-09 XBig12= 5.20D+00 6.13D-01. 63 vectors produced by pass 2 Test12= 3.65D-15 1.52D-09 XBig12= 9.09D-03 2.04D-02. 63 vectors produced by pass 3 Test12= 3.65D-15 1.52D-09 XBig12= 1.35D-06 1.25D-04. 19 vectors produced by pass 4 Test12= 3.65D-15 1.52D-09 XBig12= 3.48D-11 5.67D-07. 3 vectors produced by pass 5 Test12= 3.65D-15 1.52D-09 XBig12= 7.36D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 274 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.222 0.249 79.822 0.396 1.284 78.157 133.660 2.022 124.629 -1.091 2.991 123.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT398.400S 2017-04-27T16:29:00.000+02:00 -65.43567 -18.74876 -9.93963 -9.88032 -9.87175 -9.87145 -9.87078 -5.05680 -3.46730 -3.46705 -3.46703 -0.91295 -0.67496 -0.63709 -0.61038 -0.60993 -0.55437 -0.43845 -0.42004 -0.39794 -0.37143 -0.36164 -0.35979 -0.34787 -0.34359 -0.34091 -0.33692 -0.32122 -0.28515 -0.26183 -0.26126 -0.24910 -0.20734 0.04486 0.05533 0.06414 0.06892 0.08382 0.10530 0.11426 0.12766 0.13036 0.14526 0.15145 0.16383 0.17131 0.17999 0.18641 0.19017 0.19826 0.20980 0.22046 0.22996 0.25103 0.25956 0.26604 0.27749 0.28509 0.28826 0.30877 0.31645 0.36047 0.36813 0.38115 0.40493 0.44059 0.47869 0.48884 0.51228 0.53306 0.54533 0.55541 0.67589 0.77933 0.84603 0.85614 0.87529 0.89398 0.91115 0.92462 0.97998 1.00864 1.02362 1.03590 1.04969 1.09942 1.10250 1.11912 1.12693 1.15225 1.15933 1.19866 1.20648 1.30053 1.64962 5.00578 5.00741 5.05083 5.60328 22.50912 22.59218 22.60227 22.60954 22.63962 41.49565 142.95796 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 H H H H H H H H H H H H H H 1.262334 -0.443257 -0.772208 -1.022222 -1.020267 -1.012312 -0.297362 0.209801 0.242440 0.236359 0.234730 0.235759 0.236511 0.234248 0.232144 0.232981 0.235395 0.234323 0.222661 0.189877 0.328065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Si O C C C C C 1.262334 -0.115192 -0.319967 -0.315373 -0.317363 -0.309613 0.115175 0.00000 -7.33334930e-01 2.79592357e-01 4.59684663e-01 9.12217110e+01 2.49278452e-01 7.98223707e+01 3.95886440e-01 1.28413022e+00 7.81573496e+01 -11.1088 -8.8640 -0.0016 0.0012 0.0018 7.9813 60.9643 88.7267 103.8946 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 60.0071 88.6318 103.8722 113.9478 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