Gaussian 09 GINC-KIMIK2028 CBGUSER 000067751 EM64L-G09RevD.01 1-Jun-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 189.1437095999999 0 1 AuxInfo=1/0/N:11,12,9,8,7,10,2,3,4,5,6,1/E:(1,2)(7,8,9)(10,11)/rA:25SiFFFOOCCCCCCHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s7;s1;s2s3s4s8;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13838.inp" -scrdir="/scratch/" chk=000067751.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 000067751 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 28 19 19 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 0 1 1 1 0 0 0 0 0 0 0 0 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 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 R22 R23 R24 1 1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 5 6 7 9 10 10 10 11 12 8 13 14 10 15 16 17 18 19 20 21 22 23 24 25 1.6785 1.6785 1.884 1.8839 1.3498 1.3498 1.3513 1.4204 1.4204 1.5316 1.0966 1.0964 1.5145 1.0967 1.0965 1.0938 1.0938 1.0938 1.0943 1.0956 1.0953 1.0954 1.0943 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 5 5 5 6 6 7 1 1 1 1 1 8 8 13 7 7 7 10 10 15 1 1 1 17 17 18 2 2 2 3 3 4 5 5 5 20 20 21 6 6 6 23 23 24 1 1 1 1 1 1 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 9 7 9 9 11 12 8 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 3 4 8 4 8 8 20 21 22 21 22 22 23 24 25 24 25 25 109.5965 109.5898 110.5274 110.5293 109.5905 106.9776 119.527 119.5268 115.3528 107.9936 107.8832 109.365 109.3058 106.5787 111.8189 110.3314 110.2041 108.7803 108.7545 106.8034 110.7083 110.588 110.5137 108.1048 108.4441 108.3985 108.0462 107.6707 111.3944 107.6729 111.3855 110.5093 108.0595 111.4065 111.0975 107.9561 107.9334 110.2458 111.1537 108.0554 111.3533 107.9357 110.2304 107.9711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 9 5 7 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 1 1 1 1 1 1 1 1 1 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 8 13 14 8 13 14 8 13 14 17 18 19 17 18 19 17 18 19 20 21 22 23 24 25 10 15 16 10 15 16 10 15 16 2 3 4 2 3 4 2 3 4 -60.8926 177.6531 59.9943 -58.5525 62.3348 179.9951 177.6262 -59.7113 55.1257 56.735 179.3975 -65.7655 -62.5184 60.1441 174.981 179.8187 -60.387 59.6482 -59.2908 60.5035 -179.4613 60.5671 -179.6386 -59.6034 177.3265 58.8943 -64.4484 -63.3308 178.4112 59.9943 -178.0795 -56.87 60.8318 59.9916 -178.799 -61.0972 -56.3413 64.8681 -177.4301 -178.0699 61.2173 -58.4248 59.827 -60.8858 179.4721 -56.1447 -176.8575 63.5004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4807 LenP2D= 15756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.09D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00265 0.00343 0.00573 0.00634 0.01005 0.02080 0.03258 0.03365 0.03651 0.04732 0.04900 0.04982 0.05701 0.05804 0.06950 0.08090 0.08235 0.08282 0.08713 0.09208 0.09990 0.10013 0.10390 0.10513 0.10538 0.11477 0.12256 0.12730 0.15587 0.15875 0.15954 0.15991 0.16002 0.16048 0.16106 0.16286 0.17531 0.18681 0.20395 0.20927 0.21278 0.22071 0.24667 0.24986 0.25014 0.25194 0.29023 0.30846 0.34022 0.34052 0.34077 0.34117 0.34169 0.34184 0.34203 0.34251 0.34311 0.34319 0.34360 0.34381 0.35888 0.36809 0.38360 0.42068 0.44271 0.48111 0.54773 0.55165 RFO step: Lambda=-1.30461606D-08. 1 2 0.00086860 0.00000074 0.00000067 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A38 A39 A40 A41 A42 A43 A44 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 3.27250 3.28134 3.59857 3.57246 2.68091 2.68185 2.68037 2.75875 2.76025 2.92065 2.08905 2.09125 2.86729 2.08910 2.08879 2.08692 2.08684 2.08684 2.08309 2.09378 2.09538 2.09726 2.08325 2.09271 1.94789 1.78643 1.97839 1.91998 1.80774 2.02759 2.20065 2.18507 1.97749 1.89695 1.87748 1.92852 1.92340 1.85527 1.96423 1.94199 1.94405 1.87130 1.86616 1.87124 1.93097 1.93072 1.94441 1.87091 1.89335 1.89130 1.85444 1.85501 1.95685 1.85392 1.96616 1.96876 1.86492 1.94670 1.94828 1.90329 1.89955 1.89995 1.95395 1.86586 1.94347 1.89986 1.89445 1.90530 -1.17346 3.05704 0.85963 -0.96613 1.00434 -3.10055 3.06675 -1.06551 0.93640 0.99426 -3.13800 -1.13609 -1.05148 1.09945 3.10136 -3.12372 -1.05313 1.05179 -1.00974 1.06086 -3.11741 1.09723 -3.11536 -1.01044 -3.10751 1.09715 -1.03263 -1.00503 -3.08410 1.11936 -3.06820 -0.96747 1.11942 1.08154 -3.10092 -1.01403 -0.96367 1.13705 -3.05924 3.14083 1.04993 -1.04887 0.99985 -1.09105 3.09333 -1.00234 -3.09324 1.09114 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00004 0.00001 -0.00003 0.00001 0.00004 0.00006 -0.00018 -0.00003 0.00006 -0.00002 -0.00002 -0.00010 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00012 0.00001 -0.00011 -0.00010 0.00013 -0.00005 0.00068 -0.00003 -0.00013 0.00008 0.00006 -0.00002 -0.00004 0.00007 -0.00001 -0.00004 -0.00005 0.00005 0.00006 0.00000 0.00019 -0.00002 -0.00012 0.00003 -0.00002 -0.00005 -0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00007 -0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00002 -0.00035 -0.00030 -0.00018 0.00025 0.00027 0.00024 0.00032 0.00026 0.00041 0.00022 0.00016 0.00032 0.00016 0.00010 0.00025 -0.00052 -0.00038 -0.00054 -0.00036 -0.00021 -0.00037 -0.00042 -0.00027 -0.00043 0.00177 0.00181 0.00180 -0.00058 -0.00057 -0.00057 0.00012 0.00015 0.00009 0.00013 0.00016 0.00009 0.00008 0.00010 0.00004 -0.00001 -0.00003 -0.00005 0.00002 0.00000 -0.00002 -0.00004 -0.00006 -0.00008 -0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00006 0.00002 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00004 0.00001 -0.00004 -0.00003 0.00008 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00006 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00002 0.00002 0.00004 -0.00005 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00006 -0.00004 0.00000 0.00004 0.00004 0.00003 0.00021 0.00019 0.00023 0.00010 0.00011 0.00005 0.00027 0.00029 0.00027 0.00022 0.00024 0.00021 0.00028 0.00030 0.00028 -0.00038 -0.00044 -0.00037 -0.00031 -0.00037 -0.00030 -0.00035 -0.00041 -0.00034 0.00015 0.00014 0.00017 -0.00061 -0.00060 -0.00060 0.00002 0.00003 0.00007 0.00001 0.00002 0.00006 0.00002 0.00003 0.00007 -0.00014 -0.00014 -0.00008 -0.00015 -0.00015 -0.00009 -0.00017 -0.00017 -0.00011 -0.00023 -0.00008 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00015 0.00002 0.00009 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00017 -0.00001 -0.00007 -0.00009 0.00009 -0.00008 0.00076 -0.00002 -0.00010 0.00006 0.00005 -0.00002 -0.00005 0.00006 -0.00001 -0.00004 -0.00006 0.00005 0.00002 0.00004 0.00013 -0.00001 -0.00009 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00006 -0.00003 0.00001 -0.00001 0.00004 -0.00004 0.00007 -0.00003 -0.00001 -0.00003 -0.00007 -0.00001 0.00002 0.00001 0.00004 0.00000 -0.00014 -0.00010 0.00005 0.00035 0.00038 0.00028 0.00059 0.00055 0.00068 0.00044 0.00040 0.00053 0.00044 0.00040 0.00053 -0.00090 -0.00081 -0.00091 -0.00067 -0.00058 -0.00068 -0.00077 -0.00068 -0.00077 0.00192 0.00195 0.00197 -0.00119 -0.00116 -0.00117 0.00014 0.00018 0.00016 0.00014 0.00018 0.00016 0.00010 0.00014 0.00012 -0.00015 -0.00017 -0.00013 -0.00013 -0.00015 -0.00011 -0.00021 -0.00023 -0.00019 3.27227 3.28126 3.59858 3.57245 2.68091 2.68186 2.68040 2.75859 2.76028 2.92074 2.08903 2.09124 2.86725 2.08910 2.08878 2.08691 2.08684 2.08684 2.08309 2.09377 2.09538 2.09725 2.08325 2.09271 1.94806 1.78642 1.97832 1.91988 1.80784 2.02751 2.20141 2.18505 1.97739 1.89701 1.87752 1.92851 1.92335 1.85534 1.96422 1.94195 1.94399 1.87135 1.86618 1.87128 1.93110 1.93071 1.94432 1.87092 1.89333 1.89128 1.85442 1.85500 1.95691 1.85389 1.96617 1.96875 1.86496 1.94666 1.94836 1.90326 1.89954 1.89992 1.95388 1.86585 1.94349 1.89987 1.89449 1.90530 -1.17360 3.05693 0.85968 -0.96578 1.00472 -3.10026 3.06734 -1.06496 0.93708 0.99470 -3.13760 -1.13556 -1.05104 1.09985 3.10189 -3.12462 -1.05394 1.05088 -1.01041 1.06027 -3.11809 1.09647 -3.11604 -1.01122 -3.10559 1.09910 -1.03065 -1.00622 -3.08526 1.11819 -3.06806 -0.96730 1.11957 1.08168 -3.10075 -1.01387 -0.96357 1.13718 -3.05913 3.14068 1.04976 -1.04900 0.99972 -1.09120 3.09322 -1.00255 -3.09347 1.09095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.004642 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.809460e-08 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 R22 R23 R24 1 1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 5 6 7 9 10 10 10 11 12 8 13 14 10 15 16 17 18 19 20 21 22 23 24 25 1.7317 1.7364 1.9043 1.8905 1.4187 1.4192 1.4184 1.4599 1.4607 1.5455 1.1055 1.1066 1.5173 1.1055 1.1053 1.1044 1.1043 1.1043 1.1023 1.108 1.1088 1.1098 1.1024 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 A42 A43 A44 5 5 5 6 6 7 1 1 1 1 1 8 8 13 7 7 7 10 10 15 1 1 1 17 17 18 2 2 2 3 3 4 5 5 5 20 20 21 6 6 6 23 23 24 1 1 1 1 1 1 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 9 7 9 9 11 12 8 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 3 4 8 4 8 8 20 21 22 21 22 22 23 24 25 24 25 25 111.6058 102.3551 113.3534 110.0065 103.576 116.1724 126.0877 125.1954 113.3018 108.6871 107.5714 110.4961 110.2028 106.2993 112.5422 111.268 111.3856 107.2173 106.923 107.2144 110.6363 110.622 111.4067 107.1954 108.4808 108.3635 106.2517 106.2842 112.1194 106.2219 112.6525 112.8014 106.8519 111.5378 111.6284 109.0505 108.8364 108.8594 111.9532 106.906 111.3526 108.8541 108.5441 109.1657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 9 5 7 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 1 1 1 1 1 1 1 1 1 13 13 13 14 14 14 7 7 7 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 12 12 12 8 13 14 8 13 14 8 13 14 17 18 19 17 18 19 17 18 19 20 21 22 23 24 25 10 15 16 10 15 16 10 15 16 2 3 4 2 3 4 2 3 -67.2343 175.1553 49.2533 -55.355 57.5447 -177.6482 175.7119 -61.049 53.6519 56.967 -179.7939 -65.093 -60.2454 62.9937 177.6946 -178.9761 -60.3399 60.2629 -57.8536 60.7826 -178.6146 62.8668 -178.497 -57.8942 -178.0472 62.8619 -59.1651 -57.584 -176.706 64.1347 -175.7947 -55.4322 64.1379 61.9677 -177.6698 -58.0997 -55.2144 65.1482 -175.2817 179.9565 60.1567 -60.096 57.2874 -62.5124 177.2349 -57.4299 -177.2297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 189.1437095999999 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-0.00052 0.00005 0.00006 0.00009 -0.00005 -0.00044 0.00004 0.00038 -0.00022 -0.00003 -0.00023 0.00022 0.01653 -0.01785 -0.00308 -0.03947 -0.03812 0.04354 0.10777 0.00743 0.00008 -0.00679 0.00017 0.08507 -0.03788 0.06786 -0.13210 -0.01504 0.01265 0.01115 0.08713 -0.13101 -0.01889 -0.01827 -0.01279 -0.01023 -0.00240 0.00263 -0.00266 -0.00392 0.01905 0.00310 -0.11370 -0.05947 0.07943 -0.08669 0.00714 -0.00132 0.00147 0.01096 -0.02544 -0.00564 -0.00141 0.02978 -0.00188 -0.02103 0.01632 -0.02998 -0.04691 -0.05408 0.01613 0.06981 -0.03960 -0.00284 -0.03657 0.00612 0.02907 -0.02718 0.07057 0.01636 0.06197 -0.06162 0.01262 -0.02103 0.02377 -0.03784 -0.03166 -0.00384 -0.04411 -0.01849 -0.01491 0.03273 0.01617 0.07423 0.04524 -0.07260 -0.06363 -0.06032 -0.02350 0.03643 -0.11053 -0.00373 0.11076 0.06605 0.08373 -0.02109 0.00889 -0.18729 -0.05856 0.05889 0.13299 0.23389 0.02965 0.14979 0.09956 0.08512 -0.03567 -0.12685 0.06089 -0.25418 -0.26460 0.08287 0.71374 0.46736 -0.51806 0.23393 0.69331 -0.07164 -0.31055 -0.11545 0.08578 0.23738 0.07568 0.29876 -0.12176 0.20669 0.22880 -0.02603 -0.04415 -0.00647 -0.01095 0.00712 -0.03927 0.01716 0.03940 -0.00455 -0.02167 0.01653 0.00192 0.00095 -0.00161 0.00919 0.00146 -0.00250 -0.00062 0.00034 0.00640 -0.00004 0.00004 -0.00006 -0.00011 -0.00054 -0.00022 0.00025 0.00418 -0.00010 -0.00018 0.00020 0.00004 -0.00008 -0.00015 -0.00186 0.00059 0.00068 0.00091 -0.00059 0.00048 0.00711 0.00073 -0.00077 -0.00487 0.00591 0.00921 -0.00135 0.00506 -0.00328 0.00549 0.04024 -0.02477 0.04285 -0.08033 -0.01087 0.01001 0.00289 0.03274 -0.07948 -0.00830 -0.00995 0.00115 -0.01030 0.00614 0.00367 -0.00413 -0.00195 0.03655 0.00164 -0.12432 -0.06861 0.08514 -0.12033 0.31819 -0.00403 -0.00556 -0.20037 -0.74248 -0.08324 -0.20692 0.23998 -0.29694 -0.21557 0.13260 -0.66134 -0.34596 -0.67208 0.23450 1.28975 -0.21710 0.05698 -0.27513 0.00191 0.40063 -0.26263 0.78242 0.31729 0.67617 -0.45197 0.01078 -0.28521 0.25712 -0.27159 -0.17735 0.07377 -0.26171 -0.14286 -0.12887 0.18241 0.18431 0.54437 0.19086 -0.19524 -0.19839 -0.18779 -0.02577 0.04247 -0.22970 -0.05816 0.44229 -0.39683 0.43520 -0.27728 -0.22387 -0.35627 0.04367 -0.83766 -0.33542 -0.27458 -0.37361 -0.96552 -0.26261 -0.49200 -0.22918 -0.06100 -0.14310 0.51067 0.51232 0.20057 -1.25964 -0.58572 0.89740 -0.52880 -1.41834 0.34846 0.47288 0.41822 0.16687 0.02739 0.28223 0.09829 0.26324 -0.20119 0.04284 -0.30158 0.19889 0.06665 -0.02993 -0.02627 0.06897 -0.08384 0.03086 0.00082 0.13579 -0.12462 -0.04096 0.00246 -0.01634 0.01245 0.03801 0.01403 0.00477 0.00687 0.00787 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74954 1.22057 0.89623 1.08461 0.83273 0.12726 1.97617 1.97438 1.97366 0.00965 0.01117 0.01169 0.44999 0.41196 0.40692 0.12067 0.11371 0.10258 1.13096 0.86128 1.02872 0.89657 1.26497 1.40063 1.27741 0.38488 0.48903 0.40626 1.13096 0.86129 1.02829 0.89694 1.41633 1.26870 1.25837 0.49011 0.40352 0.38832 1.13096 0.86129 1.02811 0.89760 1.40779 1.17524 1.36023 0.48316 0.34027 0.45915 1.13216 0.85973 0.91559 0.93363 0.99162 1.28633 1.21166 0.22661 0.52745 0.48262 1.13217 0.85972 0.91567 0.93614 1.28591 1.02280 1.17903 0.53373 0.24662 0.46217 1.17411 0.81436 0.69421 0.80107 0.91534 0.92902 0.90092 0.22339 0.28275 0.17563 1.17418 0.81422 0.72553 0.62403 0.83837 0.96021 0.91198 0.05865 0.22575 0.14047 1.17409 0.81443 0.70328 0.82538 0.92069 0.93210 0.93696 0.24539 0.26821 0.25580 1.17468 0.81384 0.82519 0.20111 0.90485 0.70731 0.74887 0.08650 0.07821 0.07758 1.17429 0.81440 0.74614 0.65771 0.71946 0.96918 0.97226 0.05867 0.18261 0.22238 1.17429 0.81439 0.74580 0.65823 0.96805 0.79616 0.89718 0.19049 0.10744 0.16957 0.50764 0.21507 0.50913 0.21894 0.51095 0.23486 0.51206 0.23757 0.50594 0.24236 0.50651 0.24231 0.50488 0.24181 0.51789 0.24399 0.51865 0.26131 0.51935 0.26527 0.51986 0.26723 0.51788 0.24440 0.51834 0.25631 -3.0520 -0.2171 -0.7809 3.1578 -81.9122 -74.9106 -83.1879 -0.4579 -2.4231 -3.4134 -1.9086 5.0929 -3.1843 -0.4579 -2.4231 -3.4134 -7.1822 -19.0569 9.3928 13.5691 2.1996 9.0425 30.4401 -0.1127 3.2260 5.7604 -2745.5826 -611.2234 -408.4482 -13.9332 -28.1854 37.8930 26.2411 -6.2979 12.7508 -572.2895 -558.6843 -183.0128 -7.0097 -6.6494 4.7909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.1437095999999 AuxInfo=1/0/N:11,12,9,8,7,10,2,3,4,5,6,1/E:(1,2)(7,8,9)(10,11)/rA:25SiFFFOOCCCCCCHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s7;s1;s2s3s4s8;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.322407 0.000000 4.734825 2.270154 0.000000 4.798223 2.270010 2.269484 0.000000 1.731732 6.620548 5.570859 5.666060 0.000000 1.736410 5.629126 5.084804 5.740538 2.868532 0.000000 1.904279 3.808904 2.991435 2.993186 2.834854 2.983950 0.000000 2.888502 2.436369 2.444366 2.445836 4.242128 3.438381 1.545543 0.000000 1.890464 5.940067 5.997953 5.503089 3.027906 2.851328 3.221156 3.704339 0.000000 4.267166 1.418676 1.419174 1.418392 5.375302 4.820603 2.547339 1.517303 5.142551 0.000000 2.847510 8.023530 7.012114 7.094082 1.459865 3.600483 4.268481 5.612068 3.590748 6.812942 0.000000 2.841187 5.930579 4.994560 6.182730 3.489165 1.460663 3.572923 4.016753 4.279924 5.128546 4.189404 0.000000 2.489445 4.137984 3.389979 2.711409 3.025713 3.913196 1.105478 2.192549 3.453115 2.827339 4.416229 4.589203 0.000000 2.474539 4.097893 2.646968 3.299369 2.943726 3.216840 1.106644 2.189678 4.123966 2.771079 4.378663 3.342884 1.770151 0.000000 3.060169 2.645868 2.696501 3.363813 4.532612 3.001161 2.202355 1.105505 3.949946 2.125406 5.817463 3.397039 3.116276 2.581381 0.000000 3.138138 2.642246 3.360286 2.694036 4.625480 3.819132 2.203715 1.105341 3.339761 2.121408 5.896554 4.686568 2.541763 3.114647 1.779661 0.000000 2.503004 5.464090 5.900240 5.390867 3.959727 3.046664 3.479911 3.478044 1.104350 4.909709 4.620505 4.474338 3.829655 4.452630 3.595018 2.903021 0.000000 2.502777 6.959833 6.960216 6.591202 3.281150 3.071495 4.153403 4.707196 1.104306 6.179712 3.388394 4.477239 4.430367 4.938527 4.812886 4.389095 1.777680 0.000000 2.513419 6.151024 6.252058 5.377183 3.292936 3.830374 3.453780 4.023659 1.104306 5.305323 3.840945 5.202161 3.325201 4.421291 4.524964 3.537029 1.792272 1.790914 0.000000 3.722828 8.648741 7.430859 7.518986 2.068660 4.539297 4.843819 6.298689 4.575065 7.357564 1.102322 4.924822 4.851015 4.792342 6.580332 6.659793 5.627672 4.430950 4.675050 0.000000 3.168217 8.371127 7.355035 7.700323 2.132239 3.350530 4.750586 5.969625 3.956294 7.233288 1.107980 3.751392 5.115553 4.778348 5.971963 6.305874 4.871135 3.572736 4.452980 1.800009 0.000000 3.144221 8.353595 7.592685 7.393763 2.134007 4.041874 4.684643 5.931992 3.257498 7.201604 1.108826 4.904182 4.709855 5.020934 6.204300 6.014889 4.332826 2.874317 3.342950 1.798299 1.803154 0.000000 3.127401 5.169090 4.039113 5.488975 3.835569 2.139467 3.211250 3.505323 4.730974 4.371248 4.800574 1.109823 4.265399 2.769309 2.858053 4.359410 4.847883 5.146275 5.552490 5.428710 4.540718 5.569779 0.000000 3.722137 6.405032 5.681916 6.969468 4.481220 2.070114 4.515443 4.704218 4.875433 5.802169 5.016600 1.102410 5.566896 4.348401 3.898660 5.290146 4.905843 4.945545 5.890192 5.797534 4.417101 5.654453 1.799381 0.000000 3.163348 6.782764 5.582341 6.767623 3.224838 2.130220 4.024377 4.780825 4.706855 5.840697 3.685967 1.107417 4.915311 3.635658 4.317462 5.489214 5.118586 4.777057 5.551235 4.264429 3.128789 4.552023 1.799953 1.800910 0.000000 1.2627075 0.3505930 0.3331572 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= 151 151 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4775 LenP2D= 15556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.48D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -974.686818119303 -974.772242841624 -0.085424722321 -975.021099958698 -0.248857117074 -975.031347858461 -0.010247899763 -975.036798298907 -0.005450440447 -975.036947368680 -0.000149069773 -975.036955847835 -0.000008479155 -975.036972865514 -0.000017017680 -975.036972907872 -0.000000042357 -975.036973273058 -0.000000365186 -975.036973317107 -0.000000044048 -975.036973325828 -0.000000008721 -975.036973326096 -0.000000000269 -975.036973326147 -0.000000000050 -975.036973326119 0.000000000028 -975.036973326 15 9.720468343168e+02 -4.125161602650e+03 1.268263001026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20075632e+00 -8.54051084e-02 -3.07245929e-01 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 14 9 9 9 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031472137 0.033725665 -0.017821697 0.040621574 -0.010374556 -0.035827141 0.007681686 -0.038605814 0.039953818 0.014514623 0.049153507 0.024452191 0.008928589 0.000858916 0.023951745 -0.006283163 -0.002662180 -0.023377595 -0.002112157 -0.003811419 0.010633371 -0.011081072 -0.001949038 -0.005302044 -0.005856661 -0.008214033 -0.000640880 -0.052281515 0.001417947 -0.025221789 -0.019162336 0.002219285 0.007349730 -0.003031396 -0.020605500 0.001095976 -0.000350049 0.005331138 0.003613350 0.002216132 -0.003569728 0.007184922 0.001631370 -0.005487096 -0.002541079 0.003208606 0.003650847 -0.003874319 0.003251686 -0.000603266 -0.006065784 -0.005562999 0.002188894 -0.005408271 0.001337543 0.005406709 0.003478177 -0.002937518 0.001108505 0.005232676 -0.004626470 -0.005621642 -0.005765869 -0.004376290 0.005204052 -0.006725734 0.007145953 -0.003017579 0.006504190 -0.001182444 -0.004925382 -0.003443795 -0.003165827 -0.000818232 0.008565853 0.052281515 0.015709703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -975.059898366803 -975.059904421804 -0.000006055001 -975.059904158884 0.000000262920 -975.059904487353 -0.000000328469 -975.059904488717 -0.000000001364 -975.059904489068 -0.000000000351 -975.059904489110 -0.000000000042 -975.059904489095 0.000000000015 -975.059904489 8 9.709369537989e+02 -4.077686767276e+03 1.245468496859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.504755 -24.301966 -24.301798 -24.301645 -18.756762 -18.755953 -10.148877 -9.946132 -9.945111 -9.945070 -9.906707 -9.890046 -5.122006 -3.534520 -3.532641 -3.530461 -1.185706 -1.109271 -1.109163 -0.915630 -0.900090 -0.753037 -0.657188 -0.635974 -0.620738 -0.615777 -0.579194 -0.518120 -0.515578 -0.483410 -0.472814 -0.434764 -0.426100 -0.403308 -0.399438 -0.390356 -0.389519 -0.388403 -0.386580 -0.374216 -0.369640 -0.366966 -0.355536 -0.354196 -0.347480 -0.343098 -0.339017 -0.330188 -0.298670 -0.272437 -0.242265 -0.233751 -0.228021 0.011525 0.025011 0.026986 0.039684 0.049138 0.058959 0.070862 0.079709 0.097738 0.102671 0.117896 0.124493 0.129586 0.138837 0.149797 0.153036 0.158005 0.163723 0.169146 0.177330 0.190417 0.197629 0.207320 0.220722 0.234642 0.242608 0.246341 0.265920 0.270900 0.282547 0.288871 0.300160 0.303513 0.308515 0.323163 0.327086 0.370070 0.393085 0.405376 0.418157 0.431897 0.447232 0.472136 0.484151 0.519202 0.544884 0.698775 0.729971 0.746629 0.751842 0.773090 0.790058 0.803145 0.825220 0.850924 0.871554 0.887341 0.895485 0.899784 0.916510 0.940568 0.945555 0.976683 0.994477 1.015310 1.027845 1.048327 1.058289 1.070813 1.078304 1.091413 1.102325 1.115316 1.138277 1.149780 1.164372 1.169152 1.199979 1.237036 1.307007 1.538574 1.669321 1.793649 1.868348 2.146635 4.941735 4.971536 5.022114 5.553642 22.298302 22.492843 22.507278 22.551087 22.588604 22.621294 41.481614 41.531600 52.909042 52.938655 53.044936 142.898479 92.156171 37.167029 37.167046 37.166879 29.119076 29.119148 15.965608 15.960265 15.960092 15.955922 15.956291 15.955093 13.062020 12.096388 12.098620 12.100449 3.299697 3.878373 3.877808 2.557666 2.651516 1.635645 1.607240 1.832462 1.741511 1.651443 2.109459 2.588230 2.586103 1.716552 1.819560 1.388443 1.556014 1.205973 1.220543 1.295728 2.144491 2.093362 2.826009 1.392170 2.190043 1.076101 2.937044 1.985103 2.618358 3.209752 2.006216 1.771422 1.609871 1.975932 2.086801 2.114593 2.205149 2.191305 2.148856 2.230858 2.684712 3.599039 2.023566 1.613431 1.559101 1.213085 1.390710 1.871527 1.158034 1.123403 1.284882 1.302696 1.199874 1.196652 1.244192 1.290410 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.50476 -24.30197 -24.30180 -24.30165 -18.75676 -18.75595 -10.14888 -9.94613 -9.94511 -9.94507 -9.90671 -9.89005 -5.12201 -3.53452 -3.53264 -3.53046 -1.18571 -1.10927 -1.10916 -0.91563 -0.90009 -0.75304 -0.65719 -0.63597 -0.62074 -0.61578 -0.57919 -0.51812 -0.51558 -0.48341 -0.47281 -0.43476 -0.42610 -0.40331 -0.39944 -0.39036 -0.38952 -0.38840 -0.38658 -0.37422 -0.36964 -0.36697 -0.35554 -0.35420 -0.34748 -0.34310 -0.33902 -0.33019 -0.29867 -0.27244 -0.24226 -0.23375 -0.22802 0.01153 0.02501 0.02699 0.03968 0.04914 0.05896 0.07086 0.07971 0.09774 0.10267 0.11790 0.12449 0.12959 0.13884 0.14980 0.15304 0.15801 0.16372 0.16915 0.17733 0.19042 0.19763 0.20732 0.22072 0.23464 0.24261 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-0.24510 -0.02581 0.20497 0.45390 0.16177 -0.22049 -0.14179 -0.15641 -0.10972 0.07623 -0.15141 -0.11548 0.28769 -0.43345 -0.32494 0.27656 -0.43951 -0.06619 -0.53746 -0.04952 -0.74348 -0.23958 -1.07072 -0.34981 -0.18332 -0.58642 -0.04878 0.04835 0.10854 0.39392 -0.54429 1.21342 0.83656 -0.47265 -0.48462 -0.67431 0.64547 -0.90427 -0.54770 0.45150 0.12774 -0.28167 0.13770 0.25878 0.20330 -0.16814 0.06630 -0.24091 0.20364 0.03300 -0.01153 0.01430 0.02891 0.03874 0.05926 0.00358 0.11835 -0.14010 -0.03940 0.00534 -0.02132 -0.01281 0.02878 0.01379 0.00226 0.00443 0.01229 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74955 1.22055 0.89652 1.08470 0.83419 0.16189 1.97469 1.97234 1.97356 0.01052 0.01214 0.01138 0.43144 0.39032 0.41403 0.14631 0.12924 0.09499 1.13103 0.86124 1.03090 0.91064 1.24062 1.38988 1.27911 0.39916 0.49381 0.43251 1.13103 0.86125 1.03049 0.91111 1.41458 1.25311 1.24184 0.50090 0.42110 0.40549 1.13103 0.86125 1.03054 0.91146 1.39296 1.16794 1.34850 0.48679 0.37234 0.46686 1.13225 0.85969 0.91972 0.93915 0.98377 1.27561 1.19007 0.26031 0.53523 0.49021 1.13226 0.85967 0.92012 0.94101 1.27816 0.98945 1.17843 0.54363 0.26199 0.48533 1.17416 0.81438 0.69519 0.80642 0.89441 0.92745 0.89850 0.20539 0.28318 0.18561 1.17422 0.81425 0.72597 0.62870 0.83078 0.95781 0.90593 0.04140 0.21734 0.13755 1.17412 0.81444 0.70322 0.83404 0.91875 0.92459 0.92736 0.25340 0.25186 0.26232 1.17497 0.81372 0.82438 0.29350 0.86512 0.67318 0.71926 0.08242 0.07762 0.07574 1.17437 0.81444 0.74636 0.66516 0.69663 0.95480 0.97100 0.05676 0.18737 0.21901 1.17437 0.81442 0.74586 0.66551 0.95640 0.75506 0.91087 0.19333 0.09112 0.18101 0.50365 0.21902 0.50300 0.21920 0.50560 0.23488 0.50706 0.24260 0.50069 0.24306 0.50107 0.23805 0.50106 0.25401 0.51390 0.25041 0.51360 0.27074 0.51376 0.27581 0.51383 0.27935 0.51391 0.25289 0.51328 0.26516 Mulliken charges: 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 Si F F F O O C C C C C C H H H H H H H H H H H H H 1.491622 -0.168904 -0.170893 -0.169679 -0.586004 -0.590042 -0.884707 -0.433950 -1.064097 0.400117 -0.485904 -0.487950 0.277331 0.277797 0.259518 0.250336 0.256254 0.260882 0.244926 0.235689 0.215659 0.210428 0.206822 0.233198 0.221553 0.00000 -1.45682286e+00 8.07692343e-02 -4.37446071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7029 0.2053 -1.1119 3.8717 -83.3938 -74.1899 -82.7182 -1.0578 -3.8333 -3.2778 -3.2932 5.9107 -2.6175 -1.0578 -3.8333 -3.2778 -25.3084 -20.1789 7.3078 9.7009 6.3517 8.0618 25.1481 1.1721 0.4303 4.1359 -2808.4383 -636.5214 -483.5055 5.2069 -86.1983 67.0983 11.2906 -51.9755 -2.0401 -582.0213 -569.3639 -199.4552 -8.6956 -19.3134 11.0567 0 -975.0599045 2.705E-9 1.366E-5 -2.4483953,4.3944678,-1.9460724,-0.7864796,-2.8499505,-2.43693 C01 [X(C6H13F3O2Si1)] -1.4568229 0.0807692 -0.4374461 @ -0.000036571 -0.000034138 0.000011943 0.000001640 -0.000014467 0.000004883 -0.000000293 0.000001818 0.000002126 0.000001890 -0.000008767 -0.000006415 0.000020261 0.000007230 -0.000037456 0.000016470 0.000047962 0.000001269 -0.000010330 0.000010857 0.000015264 0.000018209 -0.000011491 -0.000017032 0.000009787 -0.000003972 -0.000006062 -0.000005745 -0.000005029 -0.000000569 -0.000009834 0.000018005 0.000011430 -0.000010764 -0.000036574 0.000035627 0.000001253 -0.000000658 -0.000006272 0.000005217 0.000000685 -0.000005351 -0.000004905 -0.000006049 0.000006163 -0.000001159 -0.000006524 0.000003160 0.000006574 -0.000007152 -0.000003869 0.000005464 -0.000006049 -0.000011094 0.000001409 -0.000003781 -0.000009372 0.000004354 0.000015892 -0.000006085 0.000001556 0.000012636 0.000001495 0.000006506 0.000006792 -0.000007009 -0.000008132 0.000006923 0.000003450 -0.000009257 0.000004683 0.000012764 -0.000003601 0.000011168 0.000007011 189.1437095999999 AuxInfo=1/0/N:11,12,9,8,7,10,2,3,4,5,6,1/E:(1,2)(7,8,9)(10,11)/rA:25SiFFFOOCCCCCCHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s7;s1;s2s3s4s8;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000067751 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13F3O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.1437095999999 0 1 AuxInfo=1/0/N:11,12,9,8,7,10,2,3,4,5,6,1/E:(1,2)(7,8,9)(10,11)/rA:25SiFFFOOCCCCCCHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s7;s1;s2s3s4s8;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5032.inp" -scrdir="/scratch/" chk=000067751-Freq.chk nprocshared=4 mem=7GB #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 000067751 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 28 19 19 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 0 1 1 1 0 0 0 0 0 0 0 0 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 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| 0.000357 0.000064 0.071317 0.025171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.117644e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.2214499050 154 352 154 53 53 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 25 25 25 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 0 0 0 0 189.1437095999999 AuxInfo=1/0/N:11,12,9,8,7,10,2,3,4,5,6,1/E:(1,2)(7,8,9)(10,11)/rA:25SiFFFOOCCCCCCHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s7;s1;s2s3s4s8;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.322408 0.000000 4.734825 2.270154 0.000000 4.798222 2.270011 2.269483 0.000000 1.731732 6.620549 5.570859 5.666060 0.000000 1.736410 5.629126 5.084804 5.740537 2.868532 0.000000 1.904279 3.808904 2.991435 2.993185 2.834855 2.983950 0.000000 2.888502 2.436370 2.444366 2.445835 4.242128 3.438380 1.545542 0.000000 1.890465 5.940066 5.997953 5.503088 3.027906 2.851327 3.221155 3.704338 0.000000 4.267166 1.418677 1.419174 1.418391 5.375302 4.820603 2.547338 1.517303 5.142551 0.000000 2.847510 8.023531 7.012114 7.094082 1.459865 3.600483 4.268482 5.612068 3.590749 6.812942 0.000000 2.841187 5.930579 4.994560 6.182729 3.489165 1.460664 3.572923 4.016753 4.279924 5.128546 4.189404 0.000000 2.489445 4.137985 3.389979 2.711409 3.025714 3.913196 1.105479 2.192549 3.453115 2.827339 4.416229 4.589203 0.000000 2.474538 4.097893 2.646968 3.299368 2.943726 3.216839 1.106644 2.189678 4.123965 2.771079 4.378662 3.342884 1.770151 0.000000 3.060169 2.645868 2.696501 3.363812 4.532612 3.001160 2.202355 1.105505 3.949945 2.125407 5.817463 3.397039 3.116276 2.581381 0.000000 3.138138 2.642246 3.360286 2.694035 4.625480 3.819131 2.203715 1.105342 3.339761 2.121408 5.896554 4.686568 2.541763 3.114646 1.779661 0.000000 2.503003 5.464090 5.900240 5.390866 3.959726 3.046664 3.479910 3.478044 1.104350 4.909708 4.620504 4.474338 3.829655 4.452629 3.595018 2.903021 0.000000 2.502777 6.959834 6.960216 6.591202 3.281149 3.071495 4.153403 4.707196 1.104306 6.179712 3.388394 4.477239 4.430367 4.938527 4.812886 4.389095 1.777681 0.000000 2.513419 6.151024 6.252058 5.377182 3.292936 3.830373 3.453780 4.023659 1.104306 5.305322 3.840945 5.202161 3.325200 4.421291 4.524963 3.537028 1.792272 1.790914 0.000000 3.722828 8.648741 7.430859 7.518985 2.068660 4.539297 4.843819 6.298689 4.575066 7.357564 1.102321 4.924821 4.851014 4.792342 6.580331 6.659793 5.627672 4.430949 4.675050 0.000000 3.168217 8.371127 7.355035 7.700323 2.132239 3.350531 4.750587 5.969625 3.956295 7.233288 1.107980 3.751392 5.115553 4.778348 5.971963 6.305874 4.871135 3.572735 4.452980 1.800009 0.000000 3.144221 8.353595 7.592685 7.393763 2.134007 4.041873 4.684644 5.931992 3.257498 7.201604 1.108826 4.904182 4.709855 5.020934 6.204300 6.014888 4.332826 2.874316 3.342950 1.798299 1.803154 0.000000 3.127401 5.169090 4.039113 5.488975 3.835570 2.139468 3.211250 3.505323 4.730974 4.371248 4.800574 1.109823 4.265399 2.769309 2.858053 4.359410 4.847883 5.146275 5.552490 5.428710 4.540718 5.569778 0.000000 3.722137 6.405032 5.681916 6.969467 4.481220 2.070114 4.515442 4.704217 4.875432 5.802169 5.016600 1.102410 5.566896 4.348401 3.898659 5.290146 4.905842 4.945544 5.890192 5.797533 4.417101 5.654452 1.799381 0.000000 3.163348 6.782764 5.582342 6.767623 3.224838 2.130220 4.024377 4.780825 4.706855 5.840698 3.685967 1.107417 4.915312 3.635658 4.317462 5.489214 5.118586 4.777057 5.551235 4.264430 3.128789 4.552023 1.799953 1.800910 0.000000 C6H13F3O2Si 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 0 0 0 0 189.1437095999999 AuxInfo=1/0/N:11,12,9,8,7,10,2,3,4,5,6,1/E:(1,2)(7,8,9)(10,11)/rA:25SiFFFOOCCCCCCHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s7;s1;s2s3s4s8;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2627077 0.3505930 0.3331572 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= 5253 NPrTT= 25941 LenC2= 4775 LenP2D= 15556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.48D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -974.710031043600 -974.765080659243 -0.055049615643 -975.034267004003 -0.269186344761 -975.053795254289 -0.019528250286 -975.059615478418 -0.005820224129 -975.059829387808 -0.000213909390 -975.059844234432 -0.000014846624 -975.059845407202 -0.000001172770 -975.059871774844 -0.000026367641 -975.059872193409 -0.000000418566 -975.059872132298 0.000000061111 -975.059872266570 -0.000000134272 -975.059872268714 -0.000000002144 -975.059872268923 -0.000000000209 -975.059872268909 0.000000000014 -975.059872268933 -0.000000000024 -975.059872269 16 9.709369487547e+02 -4.077686711119e+03 1.245468440191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097406. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.86D-15 1.28D-09 XBig12= 8.04D+01 1.96D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.86D-15 1.28D-09 XBig12= 1.43D+01 6.91D-01. 75 vectors produced by pass 2 Test12= 6.86D-15 1.28D-09 XBig12= 1.35D-01 4.50D-02. 75 vectors produced by pass 3 Test12= 6.86D-15 1.28D-09 XBig12= 4.03D-05 8.67D-04. 40 vectors produced by pass 4 Test12= 6.86D-15 1.28D-09 XBig12= 2.98D-09 8.04D-06. 4 vectors produced by pass 5 Test12= 6.86D-15 1.28D-09 XBig12= 3.54D-13 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.481 2.304 91.404 3.696 -2.002 85.931 139.468 1.622 142.948 4.407 0.660 141.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT872.400S Thu Jun 1 19:07:25 2017 -65.50476 -24.30197 -24.30180 -24.30165 -18.75674 -18.75596 -10.14888 -9.94613 -9.94513 -9.94507 -9.90671 -9.89004 -5.12201 -3.53453 -3.53265 -3.53047 -1.18571 -1.10927 -1.10916 -0.91563 -0.90009 -0.75304 -0.65719 -0.63597 -0.62073 -0.61578 -0.57920 -0.51812 -0.51558 -0.48341 -0.47281 -0.43477 -0.42610 -0.40331 -0.39944 -0.39036 -0.38952 -0.38840 -0.38658 -0.37421 -0.36964 -0.36696 -0.35554 -0.35420 -0.34748 -0.34310 -0.33902 -0.33019 -0.29867 -0.27243 -0.24226 -0.23375 -0.22802 0.01152 0.02502 0.02698 0.03967 0.04914 0.05896 0.07086 0.07970 0.09773 0.10266 0.11790 0.12449 0.12956 0.13885 0.14979 0.15303 0.15799 0.16372 0.16914 0.17732 0.19042 0.19763 0.20732 0.22072 0.23463 0.24260 0.24634 0.26593 0.27090 0.28254 0.28886 0.30017 0.30351 0.30852 0.32318 0.32707 0.37008 0.39310 0.40538 0.41818 0.43191 0.44722 0.47213 0.48412 0.51920 0.54488 0.69876 0.72998 0.74663 0.75184 0.77310 0.79006 0.80314 0.82522 0.85093 0.87155 0.88735 0.89548 0.89979 0.91651 0.94058 0.94556 0.97667 0.99448 1.01531 1.02784 1.04833 1.05829 1.07082 1.07831 1.09140 1.10233 1.11531 1.13828 1.14979 1.16438 1.16917 1.19997 1.23703 1.30701 1.53858 1.66932 1.79362 1.86835 2.14662 4.94175 4.97151 5.02209 5.55363 22.29830 22.49285 22.50728 22.55109 22.58860 22.62129 41.48162 41.53160 52.90904 52.93865 53.04493 142.89847 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 22 23 24 25 Si F F F O O C C C C C C H H H H H H H H H H H H H 1.491894 -0.168910 -0.170903 -0.169683 -0.586055 -0.590008 -0.885079 -0.433744 -1.063950 0.400085 -0.485915 -0.488167 0.277350 0.277828 0.259472 0.250309 0.256224 0.260873 0.244913 0.235675 0.215655 0.210426 0.206874 0.233237 0.221599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si F F F O O C C C C C C 1.491894 -0.168910 -0.170903 -0.169683 -0.586055 -0.590008 -0.329901 0.076037 -0.301941 0.400085 0.175841 0.173543 0.00000 -1.47320331e+00 -4.83717220e-03 3.86245161e-01 1.04480532e+02 2.30360660e+00 9.14036032e+01 3.69579681e+00 -2.00190115e+00 8.59306757e+01 -8.3405 -0.0013 -0.0009 0.0009 5.6731 6.5808 26.0973 29.2786 59.6166 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 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|A|A|A|A|A|A|A|A|A|A|A|A 25.8789 28.8968 59.6061 64.6654 76.3389 82.9666 88.0275 100.4649 107.8623 133.4232 136.5047 161.5389 204.7658 228.5359 229.9731 324.8026 346.0567 357.1594 370.9963 469.6277 488.5902 544.8606 590.7069 668.4688 701.3496 730.3526 759.2274 795.4463 855.7127 866.6717 904.4166 1013.3906 1020.2664 1037.7977 1043.0388 1054.4335 1119.3841 1121.1188 1146.2263 1146.8089 1194.0536 1214.1055 1235.0149 1302.8509 1316.5397 1356.1049 1436.7323 1440.2882 1443.5830 1447.9604 1452.7793 1458.9957 1470.7509 1473.0593 1474.9945 1476.9698 2945.0700 2948.5010 2995.3243 3008.7333 3019.5204 3030.6531 3033.1905 3063.4588 3084.4476 3088.0294 3088.6434 3097.7294 3102.2071 6.8644 4.2470 2.7569 4.5012 1.1128 2.9269 1.0924 3.1256 1.0570 3.0845 3.2535 4.7101 2.7801 4.3500 4.9876 4.1118 4.8720 6.0413 5.9115 6.7681 9.2883 7.2790 6.6807 3.8328 3.1514 2.0125 3.6734 2.9319 1.8735 1.5519 2.1399 1.7780 8.1087 4.7545 6.1628 5.5382 1.2585 1.2556 1.4060 1.3976 1.5007 5.3958 1.3335 1.1653 1.2028 1.5141 1.0651 1.0979 1.0892 1.0985 1.0629 1.0992 1.0524 1.0533 1.0524 1.0513 1.0335 1.0323 1.0350 1.0599 1.0591 1.1015 1.1032 1.1005 1.1018 1.1005 1.1001 1.0974 1.0988 0.0027 0.0021 0.0058 0.0111 0.0038 0.0119 0.0050 0.0186 0.0072 0.0324 0.0357 0.0724 0.0687 0.1339 0.1554 0.2556 0.3438 0.4540 0.4794 0.8795 1.3064 1.2732 1.3735 1.0091 0.9133 0.6325 1.2476 1.0930 0.8083 0.6868 1.0313 1.0758 4.9731 3.0170 3.9503 3.6279 0.9291 0.9298 1.0883 1.0830 1.2606 4.6862 1.1984 1.1654 1.2284 1.6405 1.2954 1.3418 1.3374 1.3569 1.3217 1.3785 1.3413 1.3466 1.3490 1.3512 5.2817 5.2878 5.4713 5.6528 5.6895 5.9609 5.9799 6.0851 6.1760 6.1831 6.1832 6.2046 6.2305 0.1141 0.7474 1.1116 0.3022 1.6416 9.5270 0.8343 3.5590 0.2046 4.9547 8.5267 5.4571 1.4894 10.2805 3.7780 4.6372 14.8770 12.2969 38.9177 0.9383 8.1536 18.2394 3.9336 34.9958 14.4331 10.1429 10.9291 61.8293 89.7699 78.2780 197.9509 31.2479 221.9798 137.0734 186.7511 125.6281 0.2396 0.0305 31.8142 25.9004 77.6951 183.7642 82.9682 11.2008 56.6313 26.4836 4.8427 0.8582 0.8468 2.4800 29.6720 18.3701 10.9764 3.8163 9.2923 5.9082 79.6529 75.1080 4.7971 0.6754 14.2809 44.6905 70.4344 0.1107 13.2707 44.2066 23.7730 10.1722 9.6841 14 9 9 9 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.04 0.00 0.03 -0.26 0.09 0.03 0.19 0.21 -0.03 0.06 -0.25 0.00 -0.08 0.04 -0.04 0.07 -0.10 0.00 0.06 -0.01 0.02 -0.12 0.04 0.08 0.13 0.08 0.01 -0.04 0.02 0.00 -0.11 0.08 -0.11 0.02 -0.19 -0.04 0.09 -0.14 0.04 0.16 0.06 0.04 -0.18 0.20 0.01 -0.26 -0.08 0.08 0.22 0.05 0.08 0.10 0.08 0.13 0.12 0.15 -0.02 -0.15 0.10 -0.02 -0.12 0.07 0.04 -0.10 0.12 -0.12 0.04 -0.21 -0.15 0.06 -0.25 -0.12 -0.08 -0.18 -0.01 -0.06 0.01 -0.04 0.07 0.00 -0.14 0.11 0.05 0.07 0.09 -0.08 -0.02 -0.04 0.01 0.11 -0.02 -0.04 -0.01 -0.17 0.04 -0.02 -0.11 0.04 -0.12 0.02 0.04 -0.03 0.03 0.00 -0.03 0.09 -0.01 0.29 -0.05 -0.07 -0.02 -0.19 0.11 0.00 -0.22 0.01 -0.10 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