Gaussian 09 GINC-KIMIK2022 CBGUSER 000262825 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 104.1384 0 1 AuxInfo=1/0/N:7,5,6,3,4,2,1/E:(2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27738.inp" -scrdir="/scratch/" chk=000262825.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262825 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 5 5 5 6 6 6 7 7 7 3 4 5 6 4 21 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.8759 1.9192 1.8616 1.8674 1.4495 0.9772 1.5247 1.1133 1.1199 1.1104 1.1106 1.0979 1.1 1.1055 1.1018 1.0997 1.0988 1.0981 1.0979 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 1 1 1 2 2 10 1 1 1 12 12 13 1 1 1 15 15 16 3 3 3 18 18 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 2 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 110.0197 109.0576 112.2144 109.5299 104.634 111.2985 108.6429 116.9257 108.5477 105.0858 110.0345 109.8981 105.6858 114.0913 109.18 108.7517 108.032 108.2949 108.3494 113.0207 111.535 108.7095 107.8952 108.1515 107.3245 109.7301 111.5443 112.1532 107.5235 107.5961 108.1056 110.6678 112.0703 112.1446 106.9067 107.1337 107.6392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 8 9 2 10 11 2 10 11 2 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 10 11 18 19 20 18 19 20 18 19 20 68.3611 -166.4903 -53.7972 -171.4867 -46.3381 66.355 -47.6948 77.4538 -169.8531 62.8469 -176.1859 -58.1461 -57.019 63.9482 -178.012 -176.4214 -55.4542 62.5856 53.8106 175.5861 -66.2736 174.2641 -63.9605 54.1799 -70.522 51.2535 169.3939 -59.5988 59.4463 -179.1219 -178.862 -59.817 61.6148 62.9327 -178.0222 -56.5905 -177.8749 60.5219 -56.6284 -177.9191 -58.6874 62.5127 57.6818 176.9134 -61.8865 -58.2968 60.9348 -177.8651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2729 LenP2D= 9324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.93D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00183 0.00441 0.00759 0.01091 0.01221 0.03468 0.03832 0.04913 0.05098 0.05381 0.05472 0.05540 0.05562 0.05882 0.05919 0.06075 0.06107 0.06258 0.08771 0.09687 0.11842 0.12412 0.13206 0.13887 0.14577 0.15954 0.15991 0.15996 0.16001 0.16010 0.16045 0.16108 0.16333 0.17826 0.18820 0.19219 0.20971 0.21283 0.21714 0.23228 0.30105 0.31556 0.32257 0.32498 0.32549 0.33074 0.33548 0.33693 0.33751 0.33839 0.33908 0.33938 0.33975 0.34627 0.41557 0.52668 RFO step: Lambda=-2.64948731D-08. 1 2 3 0.00218820 0.00000311 0.00000000 0.00000251 0.00000009 0.00000009 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 3.63044 3.64731 3.61173 3.62519 2.80167 1.87209 2.92932 2.09641 2.09350 2.10276 2.10226 2.08958 2.08951 2.08807 2.09011 2.09020 2.09024 2.09074 2.09011 2.09101 1.89783 1.92840 1.93546 1.89290 1.87402 1.93356 1.91491 1.99683 1.89471 1.87529 1.91969 1.91336 1.85850 1.85124 1.92184 1.92565 1.94355 1.94439 1.87782 1.94617 1.94290 1.91319 1.88354 1.89124 1.88497 1.93454 1.94839 1.93935 1.87917 1.87813 1.88136 1.94363 1.93852 1.94986 1.87258 1.87421 1.88151 1.03853 -3.09344 -1.09002 3.11410 -1.01787 0.98555 -1.01815 1.13306 3.13648 1.01706 3.12197 -1.09098 -1.08065 1.02427 3.09450 3.11230 -1.06597 1.00426 0.94101 3.04559 -1.15324 3.01958 -1.15903 0.92532 -1.21102 0.89355 2.97791 -1.09898 0.99583 3.09670 3.11307 -1.07530 1.02556 1.04897 -3.13940 -1.03853 3.12671 1.03592 -1.06061 3.12802 -1.06918 1.03231 0.99033 3.07631 -1.10538 -1.04756 1.03842 3.13992 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00018 -0.00003 0.00020 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00011 0.00002 -0.00012 0.00024 -0.00008 0.00006 -0.00013 0.00004 0.00003 0.00020 -0.00005 -0.00012 -0.00010 0.00009 0.00019 -0.00025 -0.00013 0.00000 0.00009 0.00000 0.00011 0.00006 -0.00006 -0.00009 -0.00004 -0.00002 0.00006 0.00017 -0.00008 -0.00006 -0.00009 -0.00001 0.00006 0.00002 -0.00006 -0.00004 0.00003 -0.00325 -0.00326 -0.00326 -0.00301 -0.00302 -0.00303 -0.00301 -0.00302 -0.00302 0.00116 0.00116 0.00125 0.00106 0.00106 0.00114 0.00090 0.00091 0.00099 -0.00126 -0.00126 -0.00119 -0.00124 -0.00123 -0.00117 -0.00117 -0.00116 -0.00109 -0.00012 -0.00019 -0.00014 0.00014 0.00006 0.00011 -0.00013 -0.00021 -0.00015 0.00145 0.00123 0.00120 -0.00073 -0.00078 -0.00069 -0.00076 -0.00081 -0.00072 -0.00054 -0.00059 -0.00050 0.00005 0.00007 0.00012 0.00006 -0.00012 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00006 -0.00004 -0.00003 0.00008 0.00004 0.00009 -0.00002 -0.00005 -0.00004 -0.00006 0.00012 0.00004 -0.00006 0.00004 -0.00009 0.00011 0.00002 -0.00002 0.00007 -0.00008 -0.00010 0.00003 0.00007 0.00002 -0.00012 0.00001 -0.00003 0.00000 0.00002 0.00012 0.00001 -0.00009 -0.00001 0.00005 0.00006 -0.00002 -0.00010 -0.00022 -0.00022 -0.00016 -0.00028 -0.00028 -0.00018 -0.00030 -0.00030 0.00029 0.00041 0.00035 0.00037 0.00049 0.00043 0.00029 0.00041 0.00035 -0.00085 -0.00082 -0.00091 -0.00089 -0.00086 -0.00095 -0.00078 -0.00075 -0.00084 0.00060 0.00052 0.00066 0.00056 0.00049 0.00063 0.00052 0.00044 0.00059 0.00057 0.00050 0.00044 -0.00011 -0.00010 -0.00019 0.00001 0.00002 -0.00007 -0.00008 -0.00007 -0.00016 0.00005 0.00002 -0.00006 0.00002 0.00008 0.00003 -0.00004 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00010 -0.00003 -0.00016 0.00021 0.00000 0.00010 -0.00004 0.00002 -0.00002 0.00016 -0.00011 0.00000 -0.00006 0.00003 0.00023 -0.00034 -0.00002 0.00002 0.00008 0.00007 0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00014 0.00008 0.00014 -0.00009 -0.00004 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00001 -0.00334 -0.00348 -0.00348 -0.00317 -0.00331 -0.00331 -0.00318 -0.00332 -0.00332 0.00145 0.00157 0.00159 0.00143 0.00155 0.00157 0.00119 0.00132 0.00134 -0.00211 -0.00208 -0.00210 -0.00213 -0.00209 -0.00212 -0.00195 -0.00191 -0.00193 0.00048 0.00033 0.00052 0.00070 0.00054 0.00074 0.00039 0.00024 0.00043 0.00202 0.00174 0.00164 -0.00084 -0.00088 -0.00089 -0.00075 -0.00079 -0.00080 -0.00062 -0.00066 -0.00066 3.63050 3.64733 3.61167 3.62521 2.80175 1.87211 2.92928 2.09641 2.09352 2.10273 2.10225 2.08959 2.08952 2.08808 2.09015 2.09022 2.09023 2.09076 2.09010 2.09105 1.89773 1.92837 1.93530 1.89311 1.87402 1.93366 1.91487 1.99685 1.89469 1.87545 1.91958 1.91336 1.85843 1.85127 1.92207 1.92531 1.94353 1.94441 1.87790 1.94625 1.94293 1.91315 1.88352 1.89121 1.88495 1.93440 1.94846 1.93949 1.87909 1.87810 1.88139 1.94364 1.93848 1.94988 1.87257 1.87423 1.88152 1.03519 -3.09692 -1.09350 3.11093 -1.02118 0.98225 -1.02133 1.12974 3.13316 1.01851 3.12354 -1.08938 -1.07922 1.02581 3.09607 3.11349 -1.06466 1.00560 0.93890 3.04351 -1.15534 3.01745 -1.16112 0.92320 -1.21297 0.89164 2.97597 -1.09850 0.99616 3.09722 3.11377 -1.07476 1.02630 1.04936 -3.13916 -1.03810 3.12873 1.03765 -1.05897 3.12718 -1.07007 1.03142 0.98957 3.07552 -1.10618 -1.04818 1.03776 3.13925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.006870 0.002188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.416584e-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 5 5 5 6 6 6 7 7 7 3 4 5 6 4 21 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.9211 1.9301 1.9112 1.9184 1.4826 0.9907 1.5501 1.1094 1.1078 1.1127 1.1125 1.1058 1.1057 1.105 1.106 1.1061 1.1061 1.1064 1.106 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 1 7 7 8 1 1 1 2 2 10 1 1 1 12 12 13 1 1 1 15 15 16 3 3 3 18 18 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 2 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 108.7379 110.4892 110.8939 108.455 107.3733 110.785 109.7164 114.4099 108.5587 107.4464 109.9899 109.6272 106.484 106.0681 110.1132 110.3316 111.3573 111.4055 107.5914 111.5076 111.3197 109.6175 107.9191 108.3601 108.0007 110.8412 111.6343 111.1165 107.6687 107.6091 107.794 111.362 111.0688 111.719 107.2912 107.3843 107.8028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 8 9 2 10 11 2 10 11 2 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 10 11 18 19 20 18 19 20 18 19 59.5037 -177.2411 -62.4534 178.425 -58.3198 56.4679 -58.3357 64.9196 179.7073 58.2731 178.8759 -62.5084 -61.9166 58.6862 177.3019 178.3216 -61.0757 57.5401 53.9161 174.4993 -66.076 173.009 -66.4077 53.017 -69.3864 51.1968 170.6215 -62.967 57.057 177.4277 178.3658 -61.6102 58.7605 60.1018 -179.8743 -59.5036 179.1471 59.3536 -60.7684 179.2222 -61.2597 59.147 56.7415 176.2596 -63.3337 -60.0209 59.4973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:7,5,6,3,4,2,1/E:(2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838272 0.000000 1.875944 3.559665 0.000000 1.919244 1.449524 3.109308 0.000000 1.861558 3.481205 3.043860 3.088309 0.000000 1.867388 4.322569 3.107278 2.996926 3.078615 0.000000 2.904194 4.288697 1.524705 3.698963 4.444183 3.518751 0.000000 2.467243 4.486911 1.113303 4.050010 3.114381 3.454071 2.174217 0.000000 2.422158 3.139592 1.119881 3.177286 3.231251 4.011803 2.177417 1.779813 0.000000 2.513296 2.080976 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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 1.22057 0.89600 1.08499 0.80695 0.24333 1.97559 1.97548 1.97615 0.00982 0.00994 0.00958 0.44702 0.44426 0.45135 0.13454 0.12613 0.09676 1.13232 0.85955 0.93987 0.91207 1.17378 1.14241 1.13304 0.38471 0.35739 0.43343 1.17418 0.81438 0.69890 0.77230 0.90580 0.90806 0.90153 0.16952 0.18902 0.20098 1.17433 0.81432 0.71948 0.77615 0.89638 0.87181 0.85754 0.20131 0.17049 0.17659 1.17412 0.81442 0.70393 0.82799 0.92293 0.92319 0.93211 0.23945 0.24439 0.25653 1.17412 0.81443 0.70276 0.83180 0.91700 0.92425 0.93499 0.24072 0.25332 0.26022 1.17422 0.81437 0.72380 0.67799 0.89854 0.90875 0.90688 0.18349 0.19651 0.20016 0.50556 0.27528 0.50130 0.25715 0.51256 0.28703 0.51277 0.28893 0.50553 0.26159 0.50490 0.26370 0.50095 0.24217 0.50400 0.25814 0.50524 0.25633 0.50533 0.25580 0.51473 0.26298 0.51462 0.26824 0.51496 0.26797 0.49706 0.15819 -0.0392 -0.0405 -1.5661 1.5672 -51.6217 -51.7951 -52.8916 1.8519 -4.4655 -3.0050 0.4811 0.3077 -0.7888 1.8519 -4.4655 -3.0050 15.1617 24.8041 2.7136 9.4639 12.8686 -8.2807 3.0780 9.1137 -4.0715 -3.4318 -656.3719 -525.6038 -348.7945 47.3125 -25.6549 37.0763 -9.9687 -1.4283 -1.0115 -174.6068 -168.5888 -148.4284 -11.1554 -21.8037 6.8113 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:7,5,6,3,4,2,1/E:(2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.739935 0.000000 1.921148 3.370578 0.000000 1.930075 1.482581 3.130221 0.000000 1.911243 3.400049 3.148670 3.116652 0.000000 1.918367 4.368419 3.162231 3.101044 3.152010 0.000000 2.924912 3.963194 1.550128 3.583060 4.548406 3.617255 0.000000 2.505630 4.360903 1.109372 4.082097 3.316058 3.387075 2.193024 0.000000 2.488834 3.036374 1.107832 3.305587 3.282004 4.092176 2.187202 1.776358 0.000000 2.537796 2.153559 4.097192 1.112731 3.304954 3.304481 4.611239 4.948920 4.311595 0.000000 2.540636 2.153955 3.354528 1.112467 4.085227 3.277019 3.297067 4.367088 3.658721 1.795547 0.000000 2.534794 4.366949 3.324285 4.089031 1.105758 3.458361 4.797299 3.112950 3.521274 4.350380 4.968279 0.000000 2.532222 3.843343 4.111498 3.384455 1.105723 3.305518 5.398768 4.309046 4.318177 3.196979 4.381796 1.788208 0.000000 2.508355 3.023400 3.396012 3.242400 1.104961 4.094242 4.826010 3.685565 3.155841 3.499229 4.283508 1.792584 1.788489 0.000000 2.532435 5.213002 3.403761 4.075497 3.370564 1.106038 3.963227 3.258237 4.388020 4.316909 4.308369 3.314181 3.578354 4.401095 0.000000 2.543255 4.658957 3.367414 3.327692 4.117122 1.106084 3.317824 3.697591 4.367078 3.636800 3.120553 4.457013 4.336635 4.963047 1.785878 0.000000 2.536240 4.649058 4.122901 3.294956 3.369978 1.106108 4.623945 4.397200 4.948636 3.114570 3.553104 3.795694 3.149584 4.332586 1.785218 1.787360 0.000000 3.908101 4.755933 2.208252 4.591237 5.354923 4.624093 1.106371 2.531858 2.546135 5.653539 4.301491 5.474096 6.289810 5.537397 4.822843 4.312064 5.667960 0.000000 3.147394 3.443640 2.204294 3.151195 4.857483 3.966824 1.106041 3.116789 2.538208 4.202325 2.643271 5.323329 5.623287 5.013603 4.560653 3.573731 4.828256 1.781801 0.000000 3.139207 4.643556 2.212856 3.928895 4.875743 3.186666 1.106514 2.579115 3.118929 4.820153 3.519047 5.064723 5.603371 5.366277 3.449638 2.648117 4.213143 1.783247 1.787753 0.000000 3.646320 0.990666 4.276876 2.042173 4.288693 5.122141 4.670751 5.304090 3.913043 2.428134 2.437201 5.296615 4.596963 3.860520 6.043046 5.316681 5.295263 5.427574 3.973249 5.335931 0.000000 1.8818957 1.6991926 1.2918875 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 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= 2728 LenP2D= 9302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.36D-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 -562.789663707212 -562.881960776088 -0.092297068876 -563.100809254763 -0.218848478674 -563.105359033331 -0.004549778568 -563.108732907157 -0.003373873827 -563.108781735647 -0.000048828489 -563.108783776648 -0.000002041002 -563.108871076364 -0.000087299716 -563.108871263612 -0.000000187248 -563.108871264693 -0.000000001081 -563.108871285181 -0.000000020488 -563.108871285675 -0.000000000494 -563.108871285707 -0.000000000032 -563.108871285700 0.000000000006 -563.108871286 14 5.610629798383e+02 -2.128229263029e+03 6.035711189544e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17093160. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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. -1.54198929e-02 -1.59313032e-02 -6.16170859e-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 0.008818745 0.008831013 -0.004097184 -0.001156894 0.001998893 0.023918326 0.001744512 0.004518000 0.018154793 0.000962709 -0.000149235 -0.012633293 0.011084947 -0.003145420 0.009514892 -0.007760900 -0.007026244 -0.006563848 -0.004970130 0.004485794 -0.001832549 0.000946868 0.001553987 -0.001232654 -0.004786455 -0.002874740 -0.002064951 -0.003641454 -0.004732508 -0.005505271 -0.003472746 -0.003863289 -0.005740715 -0.003185854 -0.002401034 0.002342370 0.002591527 -0.002558581 -0.000972686 0.000714128 -0.001200096 0.001373768 -0.002412740 -0.002857257 -0.000552024 -0.001993133 0.001235717 -0.003468151 0.002878084 -0.002004077 -0.002042407 -0.004144788 0.003371942 0.002070655 0.002990028 0.003137544 -0.003612202 -0.002631366 -0.003823266 -0.003479701 0.007424911 0.007502860 -0.003577170 0.023918326 0.005861068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -563.115234277345 -563.115254914947 -0.000020637602 -563.115254937570 -0.000000022623 -563.115254993403 -0.000000055833 -563.115255000895 -0.000000007492 -563.115255001535 -0.000000000640 -563.115255001558 -0.000000000023 -563.115255001558 0.000000000000 -563.115255002 8 5.606802361876e+02 -2.121827844203e+03 6.006170823168e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17092715. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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 -65.424165 -18.754167 -9.918736 -9.878823 -9.868916 -9.867123 -9.860624 -5.045987 -3.456649 -3.456287 -3.455887 -0.912061 -0.669448 -0.629097 -0.602658 -0.594793 -0.538663 -0.444303 -0.411966 -0.386604 -0.379383 -0.356347 -0.352329 -0.344586 -0.336707 -0.333766 -0.312381 -0.299880 -0.289809 -0.255385 -0.241998 -0.232407 -0.212135 0.025941 0.064921 0.070342 0.077497 0.097211 0.107811 0.131922 0.137383 0.143734 0.158224 0.163526 0.171120 0.176219 0.180378 0.186738 0.196511 0.204942 0.217274 0.220801 0.223001 0.254185 0.263656 0.267278 0.272996 0.287596 0.299907 0.317014 0.331319 0.359014 0.377027 0.398407 0.422979 0.448290 0.485292 0.502657 0.522658 0.539240 0.567513 0.588531 0.661017 0.753150 0.864724 0.872838 0.891200 0.906680 0.922818 0.929852 0.966130 1.029482 1.048040 1.054643 1.094386 1.104790 1.114016 1.132600 1.137568 1.148109 1.164712 1.194291 1.212452 1.308811 1.616564 5.015723 5.053090 5.070358 5.636401 22.545647 22.570200 22.603432 22.620707 22.659313 41.473961 142.993288 92.155079 29.120040 15.959525 15.958395 15.957956 15.956422 15.956188 13.055355 12.092610 12.092260 12.092731 2.575787 1.321559 1.346064 1.317214 1.547954 1.325793 1.583763 1.434703 0.992697 0.921632 0.974393 1.003088 1.000311 0.978929 1.001700 1.194820 1.636683 1.250717 1.324461 1.510354 1.525611 2.175325 1.405287 1.182325 1.157862 1.182535 1.177171 1.335033 1.614255 0.691962 1.223476 1.068212 1.076626 1.097456 1.264733 1.361078 1.095461 1.075472 1.086004 1.293406 1.269927 1.342790 1.227194 1.327171 1.377956 1.402190 1.873529 1.871795 1.529981 1.580547 1.516722 1.350344 1.625729 1.493207 1.939969 1.676864 2.132248 2.513115 2.106748 2.320386 2.166990 2.531133 2.639098 3.015328 2.845003 2.974889 2.805707 3.143961 2.904100 2.703192 2.727604 2.827399 2.613646 2.603474 2.568221 2.574830 2.606007 2.617588 2.582330 2.708839 2.693068 2.707825 2.592400 4.705610 9.675247 9.755518 9.700489 22.149389 57.393697 57.407646 57.395733 57.391064 57.380143 105.852777 369.866021 5.606802361876D+02 PT744.100S Wed Mar 7 04:22:17 2018 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 1.342001 -0.468567 -0.734671 -0.658407 -1.039054 -1.053606 -0.684719 0.219159 0.241557 0.200414 0.198303 0.232884 0.231407 0.256881 0.237853 0.238434 0.238876 0.222289 0.217145 0.217072 0.344749 0.00000 -9.86712 -9.86062 -5.04599 -3.45665 -3.45629 -3.45589 -0.91206 -0.66945 -0.62910 -0.60266 -0.59479 -0.53866 -0.44430 -0.41197 -0.38660 -0.37938 -0.35635 -0.35233 -0.34459 -0.33671 -0.33377 -0.31238 -0.29988 -0.28981 -0.25538 -0.24200 -0.23241 -0.21214 0.02594 0.06492 0.07034 0.07750 0.09721 0.10781 0.13192 0.13738 0.14373 0.15822 0.16353 0.17112 0.17622 0.18038 0.18674 0.19651 0.20494 0.21727 0.22080 0.22300 0.25419 0.26366 0.26728 0.27300 0.28760 0.29991 0.31701 0.33132 0.35901 0.37703 0.39841 0.42298 0.44829 0.48529 0.50266 0.52266 0.53924 0.56751 0.58853 0.66102 0.75315 0.86472 0.87284 0.89120 0.90668 0.92282 0.92985 0.96613 1.02948 1.04804 1.05464 1.09439 1.10479 1.11402 1.13260 1.13757 1.14811 1.16471 1.19429 1.21245 1.30881 1.61656 5.01572 5.05309 5.07036 5.63640 22.54565 22.57020 22.60343 22.62071 22.65931 41.47396 142.99329 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 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0.01001 -0.04016 -0.03285 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 0.74954 1.22056 0.89630 1.08489 0.80858 0.28583 1.97486 1.97461 1.97489 0.01029 0.01037 0.01027 0.43907 0.43753 0.43940 0.13371 0.12329 0.10854 1.13238 0.85951 0.94272 0.92385 1.19241 1.11959 1.11322 0.41127 0.35108 0.43215 1.17423 0.81439 0.69995 0.77737 0.90192 0.89605 0.89457 0.18751 0.17369 0.19963 1.17437 0.81434 0.71795 0.78431 0.91276 0.85773 0.83684 0.23110 0.18199 0.15278 1.17417 0.81444 0.70295 0.83388 0.91457 0.91615 0.92011 0.24300 0.24919 0.25677 1.17417 0.81445 0.70143 0.83775 0.90956 0.91619 0.92087 0.24013 0.26037 0.26282 1.17426 0.81439 0.72270 0.68937 0.89897 0.89687 0.89735 0.19783 0.19134 0.19884 0.50733 0.27779 0.50560 0.24956 0.51008 0.28235 0.51017 0.28200 0.50319 0.26883 0.50330 0.26956 0.50134 0.24063 0.50276 0.25977 0.50332 0.26278 0.50327 0.26418 0.51150 0.26937 0.51148 0.26563 0.51172 0.27746 0.48999 0.16592 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 1.317470 -0.478193 -0.719317 -0.664175 -1.025230 -1.037747 -0.681927 0.214879 0.244837 0.207571 0.207830 0.227984 0.227140 0.258029 0.237474 0.233901 0.232548 0.219129 0.222886 0.210820 0.344093 0.00000 1.41017521e-01 4.16340334e-02 -5.85099618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3584 0.1058 -1.4872 1.5334 -50.9117 -51.7058 -53.1768 2.4796 -3.6790 -2.5094 1.0198 0.2256 -1.2454 2.4796 -3.6790 -2.5094 19.0171 27.4748 2.4968 11.7185 14.8657 -5.5158 3.0869 8.5587 -2.5029 -1.4493 -622.7224 -566.0998 -346.8719 54.1150 -26.0901 49.6373 -12.1043 -9.8209 -3.7586 -175.0710 -165.1001 -157.6075 -6.2177 -22.1275 7.7436 0 -563.115255 3.317E-9 1.731E-5 0.7581654,0.1677259,-0.9258913,1.8435107,-2.7352581,-1.8656524 C01 [X(C5H14O1Si1)] 0.1410175 0.041634 -0.5850996 @ -0.000014797 -0.000000650 -0.000018551 -0.000018228 -0.000037538 -0.000020877 -0.000014343 0.000003326 -0.000011432 0.000044445 0.000053599 0.000047551 -0.000011828 -0.000005883 0.000038530 0.000031610 0.000007845 -0.000040018 0.000001265 -0.000007047 0.000014788 -0.000003668 0.000008389 -0.000004304 0.000001720 -0.000000730 0.000001377 -0.000004866 -0.000009694 -0.000007009 -0.000010028 -0.000014516 -0.000008986 0.000009165 0.000012355 0.000016991 -0.000004370 -0.000006740 -0.000003760 0.000011864 0.000011923 -0.000011511 -0.000015282 -0.000001961 0.000023434 -0.000003128 -0.000012211 -0.000002300 -0.000004515 -0.000019512 0.000017432 -0.000003343 0.000007488 -0.000001102 -0.000000457 0.000003901 -0.000010243 0.000002622 -0.000007824 -0.000011860 0.000006163 0.000015478 -0.000008150 104.1384 AuxInfo=1/0/N:7,5,6,3,4,2,1/E:(2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000262825 EM64L-G09RevD.01 7-Mar-2018 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:7,5,6,3,4,2,1/E:(2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13085.inp" -scrdir="/scratch/" chk=000262825-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 000262825 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| 0.000257 0.000094 0.025762 0.010869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.608675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 397.4153064141 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:7,5,6,3,4,2,1/E:(2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.739935 0.000000 1.921148 3.370578 0.000000 1.930075 1.482581 3.130220 0.000000 1.911242 3.400049 3.148670 3.116651 0.000000 1.918366 4.368418 3.162230 3.101043 3.152009 0.000000 2.924913 3.963194 1.550128 3.583060 4.548406 3.617256 0.000000 2.505629 4.360902 1.109372 4.082096 3.316058 3.387075 2.193024 0.000000 2.488834 3.036374 1.107832 3.305587 3.282004 4.092175 2.187202 1.776358 0.000000 2.537797 2.153558 4.097192 1.112731 3.304954 3.304481 4.611239 4.948920 4.311595 0.000000 2.540637 2.153955 3.354528 1.112467 4.085226 3.277018 3.297068 4.367088 3.658721 1.795547 0.000000 2.534793 4.366949 3.324286 4.089031 1.105758 3.458361 4.797300 3.112950 3.521275 4.350380 4.968278 0.000000 2.532221 3.843342 4.111498 3.384455 1.105723 3.305517 5.398768 4.309045 4.318177 3.196978 4.381795 1.788208 0.000000 2.508355 3.023400 3.396012 3.242400 1.104961 4.094242 4.826010 3.685565 3.155841 3.499229 4.283507 1.792584 1.788489 0.000000 2.532434 5.213001 3.403760 4.075496 3.370563 1.106038 3.963228 3.258237 4.388020 4.316909 4.308369 3.314181 3.578353 4.401095 0.000000 2.543255 4.658956 3.367413 3.327692 4.117122 1.106084 3.317824 3.697591 4.367077 3.636801 3.120553 4.457013 4.336635 4.963047 1.785878 0.000000 2.536240 4.649057 4.122901 3.294956 3.369978 1.106108 4.623945 4.397199 4.948636 3.114570 3.553104 3.795695 3.149584 4.332587 1.785218 1.787360 0.000000 3.908101 4.755933 2.208252 4.591237 5.354922 4.624093 1.106371 2.531857 2.546135 5.653539 4.301491 5.474097 6.289809 5.537397 4.822843 4.312063 5.667960 0.000000 3.147394 3.443641 2.204294 3.151195 4.857483 3.966824 1.106041 3.116788 2.538207 4.202325 2.643272 5.323329 5.623286 5.013603 4.560653 3.573731 4.828256 1.781800 0.000000 3.139207 4.643555 2.212856 3.928894 4.875743 3.186665 1.106514 2.579115 3.118929 4.820153 3.519046 5.064723 5.603370 5.366276 3.449638 2.648116 4.213142 1.783247 1.787753 0.000000 3.646321 0.990666 4.276876 2.042173 4.288693 5.122141 4.670752 5.304089 3.913042 2.428134 2.437201 5.296615 4.596962 3.860519 6.043045 5.316681 5.295263 5.427574 3.973249 5.335930 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:7,5,6,3,4,2,1/E:(2,3)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8818960 1.6991928 1.2918876 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= 2728 LenP2D= 9302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.36D-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 -562.809664815952 -562.894877922456 -0.085213106504 -563.105885368361 -0.211007445905 -563.110691943469 -0.004806575108 -563.115128025686 -0.004436082217 -563.115164172351 -0.000036146665 -563.115167053552 -0.000002881201 -563.115221769328 -0.000054715775 -563.115221991981 -0.000000222653 -563.115221994164 -0.000000002183 -563.115221997055 -0.000000002892 -563.115221997417 -0.000000000362 -563.115221997432 -0.000000000015 -563.115221997432 0.000000000000 -563.115221997 14 5.606803938827e+02 -2.121828167194e+03 6.006172448998e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17092895. 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=17090564. 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= 7.51D+01 2.64D+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= 4.17D+00 4.11D-01. 63 vectors produced by pass 2 Test12= 3.65D-15 1.52D-09 XBig12= 5.43D-03 1.53D-02. 63 vectors produced by pass 3 Test12= 3.65D-15 1.52D-09 XBig12= 1.01D-06 1.36D-04. 20 vectors produced by pass 4 Test12= 3.65D-15 1.52D-09 XBig12= 2.01D-11 5.50D-07. 3 vectors produced by pass 5 Test12= 3.65D-15 1.52D-09 XBig12= 6.79D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 275 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.281 -0.130 84.016 -0.790 -0.309 78.346 123.653 2.750 127.373 0.062 -2.014 124.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT410.200S Wed Mar 7 04:24:14 2018 -65.42416 -18.75416 -9.91873 -9.87884 -9.86892 -9.86711 -9.86062 -5.04598 -3.45664 -3.45628 -3.45588 -0.91206 -0.66946 -0.62909 -0.60265 -0.59479 -0.53867 -0.44430 -0.41196 -0.38661 -0.37938 -0.35635 -0.35233 -0.34459 -0.33670 -0.33376 -0.31239 -0.29988 -0.28981 -0.25537 -0.24200 -0.23241 -0.21213 0.02595 0.06493 0.07034 0.07753 0.09720 0.10782 0.13192 0.13740 0.14374 0.15821 0.16351 0.17111 0.17622 0.18038 0.18674 0.19652 0.20494 0.21727 0.22080 0.22300 0.25418 0.26367 0.26726 0.27302 0.28760 0.29990 0.31701 0.33132 0.35901 0.37703 0.39840 0.42299 0.44829 0.48530 0.50263 0.52267 0.53928 0.56751 0.58854 0.66102 0.75315 0.86473 0.87282 0.89120 0.90671 0.92283 0.92984 0.96613 1.02948 1.04804 1.05464 1.09438 1.10480 1.11401 1.13260 1.13757 1.14812 1.16471 1.19429 1.21246 1.30881 1.61657 5.01573 5.05309 5.07034 5.63640 22.54565 22.57019 22.60344 22.62071 22.65930 41.47397 142.99330 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 1.317993 -0.478213 -0.719533 -0.664335 -1.025190 -1.037754 -0.682093 0.214882 0.244852 0.207580 0.207859 0.227959 0.227142 0.257978 0.237441 0.233853 0.232549 0.219168 0.222924 0.210843 0.344095 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 1.317993 -0.134118 -0.259799 -0.248896 -0.312111 -0.333911 -0.029157 0.00000 -1.03732244e-01 -5.25592673e-02 -5.91846241e-01 8.42806700e+01 -1.29997285e-01 8.40156758e+01 -7.89563357e-01 -3.08723899e-01 7.83463723e+01 -21.4085 0.0007 0.0012 0.0023 3.1195 10.0688 38.9075 69.3138 114.6916 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 38.4317 69.1374 114.5439 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