Gaussian 09 GINC-KIMIK2133 CBGUSER 000018137 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.17999999999995 0 1 AuxInfo=1/0/N:11,12,13,10,8,9,6,7,5,2,3,4,1/E:(1,2,3)(5,6)(7,8)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27SiOOOC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4575.inp" -scrdir="/scratch/" chk=000018137.chk nprocshared=8 mem=31GB #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 000018137 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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 R25 R26 R27 1 1 1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 2 3 4 5 11 12 13 6 7 8 14 9 15 10 16 10 17 18 19 20 21 22 23 24 25 26 27 1.6673 1.6686 1.6688 1.8753 1.4204 1.4206 1.4207 1.3891 1.3892 1.3948 1.0868 1.3949 1.0873 1.3947 1.0861 1.395 1.0861 1.086 1.0943 1.0956 1.0956 1.0952 1.0956 1.0943 1.0956 1.0952 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 2 2 2 3 3 4 1 1 1 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 2 2 2 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 11 12 13 6 7 7 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 111.5317 111.5042 108.5384 110.4329 107.3157 107.3162 119.5694 120.0612 120.059 119.5761 119.5954 120.8285 119.5916 122.2175 118.1909 119.5763 121.7794 118.6443 119.9998 120.0263 119.9739 120.0024 120.0138 119.9838 120.0014 120.0052 119.9934 108.0964 111.1883 111.1929 108.0121 108.0127 110.2065 111.266 111.3931 108.0171 110.2275 107.8594 107.927 111.39 111.2647 108.013 110.2253 107.9269 107.8706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 7 7 1 1 6 6 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 11 11 11 12 12 12 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 6 7 6 7 6 7 19 20 21 22 23 24 25 26 27 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18 61.9789 -61.996 179.9992 58.7469 -176.6758 -60.0055 -58.744 176.6629 59.9929 -0.0079 -179.9836 120.6578 -59.3179 -120.6409 59.3834 -179.9944 61.6091 -61.5947 65.7112 -57.7202 -176.0826 57.7318 -65.6936 176.0898 -179.9612 0.0212 0.0142 179.9966 179.9707 -0.0217 -0.0047 -179.9971 -0.0189 179.9913 179.998 0.0082 0.0 179.9972 179.9926 -0.0102 0.0142 -179.9919 -179.9959 -0.002 -0.0047 -179.9987 179.998 0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 162 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5770 LenP2D= 18992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.94D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00485 0.01095 0.01419 0.01422 0.01765 0.02156 0.02157 0.02157 0.02158 0.02172 0.02191 0.02198 0.02223 0.03431 0.03448 0.08493 0.09287 0.10021 0.10040 0.10174 0.10540 0.10543 0.10563 0.10755 0.11757 0.15680 0.15991 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16018 0.16019 0.16136 0.16932 0.17228 0.19288 0.20586 0.21989 0.22013 0.22395 0.23652 0.24855 0.24999 0.25460 0.34163 0.34169 0.34173 0.34193 0.34221 0.34294 0.34311 0.34373 0.34808 0.35148 0.35209 0.35267 0.35275 0.35804 0.38967 0.39941 0.40052 0.42315 0.42362 0.42376 0.42790 0.43751 0.46490 0.46793 0.47190 0.53474 RFO step: Lambda=-4.04035339D-08. 1 2 0.00115169 0.00000073 0.00000056 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 R25 R26 R27 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 A45 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 3.25320 3.24714 3.24717 3.56120 2.76172 2.75942 2.75943 2.68498 2.68928 2.67129 2.07044 2.67044 2.07373 2.67294 2.07100 2.67355 2.07093 2.07143 2.08275 2.09220 2.09220 2.09548 2.09336 2.08274 2.09336 2.09548 2.08274 1.95458 1.95457 1.82788 1.76159 1.98522 1.98519 2.18510 2.17880 2.17875 2.11553 2.09279 2.07486 2.10378 2.07893 2.10048 2.10459 2.09425 2.08434 2.09599 2.09164 2.09556 2.09447 2.09254 2.09618 2.09267 2.09606 2.09446 1.86670 1.94000 1.93999 1.90990 1.90990 1.89700 1.95280 1.94205 1.86074 1.89935 1.90433 1.90354 1.94205 1.95280 1.86074 1.89935 1.90355 1.90434 0.98229 -0.98222 -3.14154 1.22404 -2.97712 -0.84423 -1.22412 2.97703 0.84412 0.00016 -3.14148 2.13974 -1.00190 -2.13939 1.00215 3.14149 1.05763 -1.05785 0.82569 -1.30319 2.90633 1.30327 -0.82561 -2.90625 3.14153 -0.00005 -0.00001 3.14159 -3.14154 0.00005 0.00001 -3.14159 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00006 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00017 -0.00003 -0.00003 0.00007 -0.00001 0.00000 0.00000 0.00011 -0.00008 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00013 0.00012 -0.00043 -0.00002 0.00012 0.00013 0.00023 -0.00013 -0.00013 -0.00035 0.00041 -0.00005 0.00001 -0.00010 0.00008 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00005 0.00003 0.00003 -0.00003 -0.00004 -0.00004 0.00004 0.00006 -0.00009 -0.00001 0.00001 -0.00001 0.00006 0.00004 -0.00009 -0.00001 -0.00001 0.00001 0.00006 -0.00006 0.00000 -0.00147 -0.00128 -0.00108 0.00147 0.00128 0.00108 0.00002 0.00002 -0.00005 -0.00005 0.00009 0.00009 -0.00001 -0.00002 0.00000 -0.00009 -0.00015 -0.00011 0.00016 0.00010 0.00012 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 -0.00001 0.00003 0.00003 0.00001 -0.00006 0.00005 0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00005 -0.00005 0.00004 0.00009 -0.00001 -0.00001 0.00003 -0.00009 -0.00008 -0.00010 0.00009 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00012 0.00013 -0.00001 0.00000 0.00001 -0.00012 -0.00001 0.00013 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00006 0.00003 0.00006 -0.00007 -0.00004 -0.00007 0.00001 0.00000 -0.00004 -0.00004 0.00006 0.00005 -0.00001 0.00001 -0.00003 -0.00064 -0.00054 -0.00056 0.00053 0.00063 0.00056 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 0.00008 -0.00007 0.00005 0.00005 0.00014 -0.00009 -0.00004 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00007 0.00007 -0.00040 0.00007 0.00011 0.00011 0.00026 -0.00022 -0.00021 -0.00046 0.00050 -0.00004 0.00000 -0.00008 0.00008 0.00003 0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00003 -0.00002 0.00004 -0.00006 0.00004 -0.00002 0.00001 0.00000 -0.00006 0.00004 0.00004 -0.00002 0.00000 0.00001 0.00009 -0.00008 0.00000 -0.00141 -0.00126 -0.00102 0.00140 0.00124 0.00101 0.00003 0.00003 -0.00009 -0.00009 0.00015 0.00015 -0.00002 -0.00001 -0.00004 -0.00073 -0.00069 -0.00067 0.00068 0.00073 0.00067 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 3.25336 3.24715 3.24717 3.56128 2.76164 2.75947 2.75948 2.68512 2.68919 2.67126 2.07044 2.67047 2.07373 2.67297 2.07101 2.67353 2.07094 2.07143 2.08276 2.09222 2.09222 2.09548 2.09336 2.08275 2.09336 2.09548 2.08275 1.95466 1.95464 1.82749 1.76166 1.98532 1.98530 2.18536 2.17858 2.17853 2.11507 2.09329 2.07482 2.10378 2.07885 2.10056 2.10462 2.09427 2.08429 2.09600 2.09162 2.09556 2.09449 2.09249 2.09621 2.09266 2.09606 2.09447 1.86669 1.94004 1.94003 1.90988 1.90988 1.89698 1.95284 1.94199 1.86077 1.89933 1.90434 1.90354 1.94198 1.95284 1.86077 1.89933 1.90355 1.90435 0.98238 -0.98230 -3.14154 1.22263 -2.97838 -0.84525 -1.22272 2.97827 0.84514 0.00019 -3.14145 2.13965 -1.00199 -2.13924 1.00230 3.14147 1.05763 -1.05788 0.82496 -1.30388 2.90566 1.30396 -0.82488 -2.90558 3.14154 -0.00006 -0.00001 3.14158 -3.14154 0.00005 0.00001 -3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.004343 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.831354e-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 R25 R26 R27 1 1 1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 2 3 4 5 11 12 13 6 7 8 14 9 15 10 16 10 17 18 19 20 21 22 23 24 25 26 27 1.7215 1.7183 1.7183 1.8845 1.4614 1.4602 1.4602 1.4208 1.4231 1.4136 1.0956 1.4131 1.0974 1.4145 1.0959 1.4148 1.0959 1.0962 1.1021 1.1071 1.1071 1.1089 1.1078 1.1021 1.1078 1.1089 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 2 2 2 3 3 4 1 1 1 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 2 2 2 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 11 12 13 6 7 7 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 111.9893 111.9885 104.73 100.9316 113.7445 113.743 125.197 124.8359 124.8329 121.211 119.9083 118.8807 120.5377 119.1137 120.3486 120.5843 119.992 119.4237 120.0915 119.8419 120.0666 120.0044 119.8937 120.102 119.9014 120.0952 120.0034 106.9539 111.1536 111.1534 109.4294 109.4294 108.6898 111.8873 111.2714 106.6124 108.8247 109.1103 109.0649 111.271 111.8872 106.6123 108.8248 109.0652 109.1104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 7 7 1 1 6 6 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 11 11 11 12 12 12 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 6 7 6 7 6 7 19 20 21 22 23 24 25 26 27 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 56.2808 -56.2769 -179.9969 70.1321 -170.5766 -48.3709 -70.1366 170.5715 48.3647 0.009 -179.9937 122.5982 -57.4045 -122.5783 57.419 179.9939 60.5978 -60.6101 47.3084 -74.6675 166.5206 74.6719 -47.3038 -166.516 179.9967 -0.0031 -0.0006 179.9996 -179.9969 0.0028 0.0004 -179.9998 0.0003 -179.9995 -180.0 0.0002 0.0001 180.0 -179.9996 0.0002 0.0003 -179.9998 -179.9999 -0.0001 -0.0005 179.9996 179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 184.17999999999995 AuxInfo=1/0/N:11,12,13,10,8,9,6,7,5,2,3,4,1/E:(1,2,3)(5,6)(7,8)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27SiOOOC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.667342 0.000000 1.668590 2.757966 0.000000 1.668751 2.757648 2.741000 0.000000 1.875286 2.878361 2.857191 2.857327 0.000000 2.831578 3.113426 3.912583 3.912592 1.389106 0.000000 2.831927 4.163489 3.374069 3.374730 1.389205 2.416068 0.000000 4.136204 4.501267 5.077641 5.078107 2.405962 1.394805 2.789877 0.000000 4.136458 5.282289 4.675402 4.676261 2.405957 2.789660 1.394916 2.415980 0.000000 4.653421 5.419003 5.390591 5.391324 2.778135 2.415823 2.416136 1.394750 1.394965 0.000000 2.671106 1.420366 3.319335 3.319000 4.227115 4.531227 5.430261 5.915137 6.629087 6.833362 0.000000 2.678967 3.300195 1.420552 4.071068 3.339133 4.077932 3.873687 5.104422 4.942905 5.473326 3.884534 0.000000 2.679211 3.299769 4.071167 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S 0.74950 1.22061 0.89603 1.08409 0.82972 0.04693 1.97760 1.97525 1.97126 0.00865 0.01047 0.01309 0.47782 0.42399 0.37406 0.13125 0.08352 0.14059 1.13215 0.85970 0.91437 0.93620 1.01553 1.28957 1.18752 0.26218 0.54064 0.44870 1.13213 0.85977 0.91432 0.92609 1.28163 0.99756 1.21745 0.52350 0.22125 0.48682 1.13213 0.85977 0.91433 0.92614 1.28162 0.99740 1.21748 0.52356 0.22129 0.48689 1.17429 0.81402 0.72765 0.61864 0.96431 0.76574 0.92113 0.11329 0.27438 -0.06293 1.17437 0.81399 0.75491 0.52767 0.93421 0.74381 0.94910 0.02174 0.22697 0.16497 1.17436 0.81400 0.75481 0.52108 0.92654 0.75055 0.95217 -0.03651 0.22295 0.19787 1.17438 0.81408 0.75519 0.50978 0.92943 0.75342 0.94120 -0.01011 0.24319 0.11979 1.17438 0.81408 0.75467 0.51524 0.93213 0.75463 0.93742 0.05142 0.24278 0.07000 1.17439 0.81411 0.75707 0.52121 0.94751 0.75075 0.92313 0.14467 0.24124 -0.03525 1.17428 0.81439 0.74582 0.65619 0.70785 0.97312 0.98084 0.04924 0.19128 0.21856 1.17429 0.81440 0.74598 0.65519 0.96595 0.74993 0.94374 0.19413 0.08408 0.18758 1.17429 0.81440 0.74598 0.65523 0.96599 0.74970 0.94382 0.19416 0.08400 0.18764 0.51882 0.20867 0.52007 0.22146 0.52103 0.24486 0.52077 0.24358 0.52069 0.24425 0.51787 0.24876 0.51819 0.25770 0.51821 0.25770 0.51724 0.25326 0.51938 0.26493 0.51781 0.24602 0.51938 0.26491 0.51726 0.25324 0.51777 0.24609 -0.5774 -0.0012 1.7921 1.8828 -75.6649 -78.2686 -86.2647 0.0027 6.8004 -0.0010 4.4012 1.7974 -6.1987 0.0027 6.8004 -0.0010 -45.3123 -0.0031 9.4026 7.7506 0.0040 21.8459 -31.1621 0.0086 -4.4295 -0.0190 -2028.0435 -773.3089 -587.3896 0.0067 49.0754 0.0089 -0.0298 3.9353 0.0318 -530.6591 -450.2839 -254.3960 0.0102 -6.8365 -0.0012 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 0 0 184.17999999999995 AuxInfo=1/0/N:11,12,13,10,8,9,6,7,5,2,3,4,1/E:(1,2,3)(5,6)(7,8)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27SiOOOC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.721517 0.000000 1.718315 2.851571 0.000000 1.718327 2.851569 2.650492 0.000000 1.884505 2.857403 3.018562 3.018547 0.000000 2.888785 3.091376 4.121127 4.120978 1.420828 0.000000 2.872454 4.194431 3.564101 3.564192 1.423104 2.448911 0.000000 4.208538 4.496227 5.317745 5.317586 2.461302 1.413588 2.826566 0.000000 4.197635 5.315538 4.898900 4.898922 2.463458 2.828491 1.413134 2.448978 0.000000 4.729129 5.438731 5.639574 5.639487 2.844703 2.450288 2.449103 1.414458 1.414784 0.000000 2.828371 1.461438 3.484087 3.484046 4.285006 4.530708 5.567192 5.922364 6.748464 6.899264 0.000000 2.819826 3.592379 1.460222 4.069051 3.553810 4.416800 4.010521 5.449578 5.126023 5.753178 4.220676 0.000000 2.819803 3.592369 4.069032 1.460226 3.553683 4.416418 4.010569 5.449147 5.125936 5.752875 4.220645 5.442327 0.000000 3.002644 2.565680 4.303140 4.302935 2.175768 1.095630 3.439585 2.182590 3.924108 3.445111 3.885247 4.598112 4.597644 0.000000 2.990364 4.578658 3.320176 3.320408 2.188775 3.446801 1.097369 3.923901 2.173662 3.439606 5.816165 3.893790 3.894088 4.350229 0.000000 5.066163 5.051096 6.213111 6.212901 3.451791 2.177399 3.922491 1.095927 3.442789 2.180599 6.397719 6.265993 6.265458 2.512513 5.019828 0.000000 5.049738 6.307762 5.567616 5.567686 3.454297 3.924380 2.177518 3.442943 1.095891 2.181242 7.714731 5.760335 5.760345 5.019993 2.498423 4.349697 0.000000 5.825274 6.492428 6.698425 6.698324 3.940858 3.443750 3.442191 2.181094 2.180403 1.096155 7.948986 6.731001 6.730664 4.351786 4.343190 2.513178 2.512553 0.000000 3.709145 2.071205 4.455840 4.455745 4.885162 4.822636 6.254228 6.136002 7.315007 7.265870 1.102143 5.010083 5.009946 3.975491 6.641735 6.430749 8.337670 8.261952 0.000000 3.124084 2.128229 3.866813 3.191137 4.711705 5.098297 5.898174 6.487494 7.133298 7.386043 1.107145 4.866928 3.727650 4.538737 6.031532 7.013591 8.050359 8.446324 1.803413 0.000000 3.124167 2.128226 3.191288 3.866907 4.711770 5.098392 5.898220 6.487593 7.133356 7.386126 1.107145 3.727718 4.867026 4.538847 6.031553 7.013704 8.050408 8.446412 1.803412 1.799201 0.000000 3.038380 3.901531 2.137543 4.433555 3.123772 3.881624 3.405278 4.705514 4.321323 4.894793 4.813478 1.108880 5.675241 4.235305 3.441603 5.524625 4.935505 5.809551 5.509558 5.519774 4.497461 0.000000 3.220433 3.437417 2.129094 4.598652 4.063449 4.652778 4.781751 5.741654 5.846811 6.265157 3.832699 1.107758 5.944932 4.588015 4.829350 6.416071 6.582274 7.234273 4.464833 4.638512 3.199687 1.802628 0.000000 3.688084 4.579264 2.065717 4.652571 4.466499 5.433739 4.685827 6.398410 5.776906 6.548501 5.052286 1.102141 6.074526 5.681679 4.353041 7.251643 6.256379 7.485952 5.892667 5.598973 4.421792 1.801265 1.799843 0.000000 3.220428 3.437427 4.598661 2.129093 4.063333 4.652371 4.781804 5.741190 5.846729 6.264841 3.832683 5.944951 1.107758 4.587488 4.829634 6.415477 6.582287 7.233915 4.464677 3.199678 4.638610 6.239474 6.268497 6.658969 0.000000 3.038307 3.901476 4.433475 2.137545 3.123568 3.881120 3.405291 4.704951 4.321179 4.894384 4.813414 5.675191 1.108879 4.234726 3.441917 5.523953 4.935487 5.809110 5.509393 4.497389 5.519814 5.692136 6.239405 6.369257 1.802628 0.000000 3.688070 4.579268 4.652570 2.065720 4.466368 5.433355 4.685859 6.397951 5.776791 6.548158 5.052278 6.074536 1.102141 5.681218 4.353347 7.251071 6.256365 7.485563 5.892548 4.421731 5.599115 6.369308 6.658964 6.556977 1.799846 1.801266 0.000000 0.9440651 0.4648185 0.4438677 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5717 LenP2D= 18659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.14D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -865.356834908489 -865.434392858842 -0.077557950353 -865.642259906362 -0.207867047520 -865.653312430008 -0.011052523646 -865.658959531230 -0.005647101222 -865.659450127322 -0.000490596092 -865.659470389637 -0.000020262315 -865.659449032480 0.000021357157 -865.659448731201 0.000000301279 -865.659449460076 -0.000000728875 -865.659449521970 -0.000000061893 -865.659449531067 -0.000000009097 -865.659449532081 -0.000000001014 -865.659449532126 -0.000000000045 -865.659449532148 -0.000000000021 -865.659449532 15 8.628527039944e+02 -3.930609674504e+03 1.254869447750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502835. IVT= 103596 IEndB= 103596 NGot= 4160749568 MDV= 4064575382 LenX= 4064575382 LenY= 4064547385 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27177104e-01 -4.68185929e-04 7.05059155e-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 26 27 14 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044300656 0.000135629 -0.005185927 -0.010561387 -0.000012130 0.018812842 0.019505255 0.005000972 -0.022818711 0.019465797 -0.005005560 -0.022772584 0.035410042 -0.000007540 0.006248955 -0.006896964 -0.000015952 0.016966008 -0.007186667 -0.000018566 -0.015705135 -0.006939480 0.000034216 0.011474491 -0.007811810 0.000009855 -0.010416704 -0.012536782 -0.000014635 0.001999751 0.019471351 0.000027177 0.013764946 0.000927280 -0.019366453 -0.001751503 0.000999859 0.019294971 -0.001813051 0.007285458 0.000002365 0.002241042 0.004862510 -0.000001511 -0.004844833 -0.002913043 0.000002571 0.006316480 -0.004079155 -0.000004150 -0.005489993 -0.006995397 -0.000002217 0.000732115 0.001494926 0.000001583 0.005930612 0.005632241 0.004742120 -0.004920283 0.005635692 -0.004771171 -0.004925002 -0.008422203 -0.001619192 0.003327965 0.000723092 -0.002714558 0.008925191 0.002484011 -0.003610413 -0.004184436 0.000729106 0.002715086 0.008925200 -0.008436041 0.001632250 0.003315308 0.002452964 0.003565256 -0.004152745 0.044300656 0.010497911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -865.678902947795 -865.678911433008 -0.000008485214 -865.678911207306 0.000000225702 -865.678911501107 -0.000000293800 -865.678911502824 -0.000000001717 -865.678911504666 -0.000000001843 -865.678911504642 0.000000000025 -865.678911504630 0.000000000012 -865.678911505 8 8.617598069907e+02 -3.875756626916e+03 1.228276371994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502835. IVT= 103596 IEndB= 103596 NGot= 4160749568 MDV= 4064575382 LenX= 4064575382 LenY= 4064547385 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 V V V V V V V V V V V V -65.521785 -18.753933 -18.749095 -18.749093 -9.939000 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-0.02537 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S 0.74951 1.22062 0.89600 1.08471 0.82667 0.07691 1.97653 1.97311 1.97036 0.00925 0.01160 0.01312 0.46475 0.40005 0.37211 0.13832 0.11932 0.13937 1.13224 0.85968 0.91816 0.93763 1.01770 1.28119 1.15417 0.31042 0.54991 0.44702 1.13225 0.85968 0.92145 0.93306 1.25194 0.97382 1.22639 0.52200 0.23863 0.51019 1.13225 0.85968 0.92145 0.93306 1.25195 0.97382 1.22637 0.52201 0.23864 0.51017 1.17437 0.81406 0.72665 0.65630 0.93853 0.76435 0.90780 0.11091 0.28355 -0.04864 1.17443 0.81403 0.75631 0.55139 0.92684 0.73048 0.93670 0.01151 0.22580 0.15956 1.17443 0.81403 0.75472 0.54488 0.91596 0.74112 0.93952 -0.03261 0.23474 0.18964 1.17442 0.81413 0.75492 0.52448 0.91684 0.75085 0.93420 -0.00775 0.24757 0.11253 1.17442 0.81412 0.75434 0.52955 0.92117 0.75212 0.92881 0.05331 0.24590 0.06435 1.17444 0.81414 0.75735 0.53838 0.94047 0.74209 0.91301 0.13853 0.24383 -0.03382 1.17437 0.81441 0.74692 0.66147 0.70399 0.96388 0.95347 0.06100 0.19679 0.19645 1.17437 0.81443 0.74600 0.66597 0.94846 0.70807 0.96612 0.18723 0.06593 0.21173 1.17437 0.81443 0.74600 0.66597 0.94849 0.70800 0.96616 0.18724 0.06588 0.21176 0.51288 0.21247 0.51577 0.23488 0.51572 0.25403 0.51574 0.25326 0.51578 0.25347 0.51419 0.26005 0.51311 0.26619 0.51311 0.26619 0.51251 0.26952 0.51406 0.27068 0.51393 0.25156 0.51406 0.27068 0.51251 0.26952 0.51393 0.25156 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 26 27 Si O O O C C C C C C C C C H H H H H H H H H H H H H H 1.557690 -0.608113 -0.569400 -0.569391 -0.327875 -0.287066 -0.276426 -0.222196 -0.238093 -0.228410 -0.472765 -0.488306 -0.488310 0.274642 0.249352 0.230254 0.231000 0.230749 0.225767 0.220704 0.220702 0.217967 0.215263 0.234517 0.215261 0.217969 0.234517 0.00000 -5.67259214e-01 2.60570237e-04 5.74498471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4418 0.0007 1.4602 2.0521 -77.3216 -77.2927 -84.2760 0.0014 7.3832 -0.0016 2.3085 2.3374 -4.6459 0.0014 7.3832 -0.0016 -57.6884 -0.0114 1.3735 11.6581 0.0241 25.1417 -28.1213 0.0183 -13.8309 -0.0206 -2119.7597 -795.8105 -689.8619 0.1218 83.3707 0.1551 -0.0208 24.7303 0.0136 -548.7496 -473.5061 -265.3723 0.0096 -6.8716 0.0544 0 -865.6789115 5.53E-9 1.575E-5 1.7162771,1.737801,-3.4540781,0.0010473,5.4892411,-0.0012228 C01 [X(C9H14O3Si1)] -0.5672592 0.0002606 0.5744985 @ -0.000025514 0.000000987 -0.000004652 0.000027147 -0.000000590 0.000023743 0.000020263 0.000007093 -0.000020459 0.000019508 -0.000006906 -0.000018585 -0.000000189 -0.000000174 -0.000098683 -0.000011145 0.000000105 0.000051076 0.000002401 -0.000000046 0.000037162 0.000015966 -0.000000068 0.000007290 -0.000016885 0.000000047 0.000012681 -0.000006033 -0.000000082 -0.000008934 -0.000018334 0.000000259 0.000004365 -0.000011051 -0.000017827 0.000007954 -0.000010613 0.000017245 0.000007352 0.000007916 -0.000000129 -0.000001724 -0.000004107 0.000000049 -0.000001322 0.000002796 -0.000000128 0.000006317 -0.000000197 0.000000032 0.000000930 -0.000000896 -0.000000061 0.000006088 0.000003740 -0.000000022 -0.000000839 0.000005096 0.000002443 -0.000005494 0.000005057 -0.000002551 -0.000005450 -0.000001755 -0.000000356 0.000004023 0.000001918 0.000001859 -0.000000109 -0.000002515 -0.000001286 -0.000003717 0.000001800 -0.000001784 0.000000192 -0.000001830 0.000000389 0.000004210 -0.000002542 0.000001503 -0.000003414 184.17999999999995 AuxInfo=1/0/N:11,12,13,10,8,9,6,7,5,2,3,4,1/E:(1,2,3)(5,6)(7,8)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27SiOOOC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000018137 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17999999999995 0 1 AuxInfo=1/0/N:11,12,13,10,8,9,6,7,5,2,3,4,1/E:(1,2,3)(5,6)(7,8)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27SiOOOC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5812.inp" -scrdir="/scratch/" chk=000018137-Freq.chk nprocshared=8 mem=31GB #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 000018137 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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| 0.000071 0.000015 0.012449 0.003349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.559376e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.0415571497 166 380 166 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 27 27 27 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 0 0 184.17999999999995 AuxInfo=1/0/N:11,12,13,10,8,9,6,7,5,2,3,4,1/E:(1,2,3)(5,6)(7,8)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27SiOOOC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.721518 0.000000 1.718314 2.851571 0.000000 1.718327 2.851569 2.650492 0.000000 1.884504 2.857402 3.018562 3.018547 0.000000 2.888786 3.091376 4.121127 4.120979 1.420828 0.000000 2.872454 4.194431 3.564101 3.564192 1.423104 2.448911 0.000000 4.208538 4.496226 5.317744 5.317586 2.461302 1.413587 2.826565 0.000000 4.197634 5.315538 4.898900 4.898922 2.463458 2.828490 1.413134 2.448977 0.000000 4.729128 5.438731 5.639574 5.639487 2.844703 2.450288 2.449103 1.414458 1.414784 0.000000 2.828371 1.461437 3.484086 3.484045 4.285005 4.530708 5.567192 5.922363 6.748463 6.899264 0.000000 2.819826 3.592380 1.460223 4.069051 3.553809 4.416801 4.010521 5.449578 5.126022 5.753178 4.220676 0.000000 2.819803 3.592370 4.069033 1.460227 3.553683 4.416418 4.010569 5.449146 5.125936 5.752875 4.220645 5.442327 0.000000 3.002645 2.565680 4.303140 4.302935 2.175768 1.095630 3.439585 2.182589 3.924108 3.445111 3.885247 4.598113 4.597644 0.000000 2.990363 4.578658 3.320175 3.320408 2.188775 3.446801 1.097370 3.923901 2.173662 3.439605 5.816164 3.893789 3.894089 4.350229 0.000000 5.066163 5.051096 6.213111 6.212901 3.451791 2.177399 3.922491 1.095928 3.442789 2.180598 6.397718 6.265993 6.265458 2.512513 5.019828 0.000000 5.049738 6.307762 5.567616 5.567687 3.454297 3.924379 2.177517 3.442943 1.095891 2.181242 7.714730 5.760335 5.760346 5.019993 2.498422 4.349697 0.000000 5.825274 6.492428 6.698425 6.698324 3.940858 3.443750 3.442190 2.181094 2.180403 1.096155 7.948985 6.731001 6.730664 4.351786 4.343190 2.513177 2.512553 0.000000 3.709146 2.071205 4.455840 4.455745 4.885161 4.822637 6.254228 6.136002 7.315007 7.265870 1.102143 5.010084 5.009947 3.975491 6.641735 6.430749 8.337670 8.261952 0.000000 3.124084 2.128229 3.866814 3.191137 4.711704 5.098297 5.898175 6.487493 7.133297 7.386043 1.107146 4.866929 3.727650 4.538737 6.031531 7.013591 8.050359 8.446324 1.803413 0.000000 3.124168 2.128227 3.191288 3.866906 4.711770 5.098392 5.898220 6.487593 7.133356 7.386126 1.107145 3.727719 4.867026 4.538848 6.031553 7.013705 8.050408 8.446412 1.803412 1.799201 0.000000 3.038380 3.901530 2.137542 4.433555 3.123771 3.881623 3.405278 4.705514 4.321323 4.894793 4.813477 1.108879 5.675241 4.235304 3.441603 5.524625 4.935504 5.809551 5.509557 5.519774 4.497461 0.000000 3.220434 3.437417 2.129095 4.598652 4.063449 4.652778 4.781751 5.741654 5.846811 6.265157 3.832699 1.107759 5.944933 4.588015 4.829350 6.416072 6.582274 7.234273 4.464833 4.638512 3.199687 1.802628 0.000000 3.688084 4.579264 2.065717 4.652571 4.466499 5.433739 4.685827 6.398409 5.776906 6.548501 5.052286 1.102140 6.074526 5.681679 4.353041 7.251643 6.256379 7.485952 5.892667 5.598973 4.421792 1.801265 1.799843 0.000000 3.220429 3.437427 4.598661 2.129094 4.063333 4.652371 4.781804 5.741190 5.846728 6.264841 3.832683 5.944952 1.107758 4.587488 4.829634 6.415476 6.582286 7.233915 4.464678 3.199678 4.638611 6.239474 6.268497 6.658969 0.000000 3.038307 3.901477 4.433475 2.137545 3.123568 3.881120 3.405291 4.704950 4.321178 4.894383 4.813414 5.675191 1.108879 4.234727 3.441916 5.523952 4.935486 5.809110 5.509393 4.497389 5.519815 5.692135 6.239405 6.369257 1.802628 0.000000 3.688070 4.579269 4.652570 2.065720 4.466369 5.433355 4.685860 6.397951 5.776791 6.548158 5.052278 6.074536 1.102141 5.681219 4.353347 7.251071 6.256365 7.485563 5.892548 4.421731 5.599115 6.369308 6.658964 6.556977 1.799846 1.801267 0.000000 C9H14O3Si 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 0 0 184.17999999999995 AuxInfo=1/0/N:11,12,13,10,8,9,6,7,5,2,3,4,1/E:(1,2,3)(5,6)(7,8)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27SiOOOC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9440651 0.4648185 0.4438678 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= 6105 NPrTT= 30204 LenC2= 5717 LenP2D= 18659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.14D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -865.391675216747 -865.447315738891 -0.055640522143 -865.653330880853 -0.206015141963 -865.669346203304 -0.016015322450 -865.677563877151 -0.008217673848 -865.678783882342 -0.001220005190 -865.678816119590 -0.000032237249 -865.678818775361 -0.000002655770 -865.678906251400 -0.000087476040 -865.678906485825 -0.000000234425 -865.678906565376 -0.000000079551 -865.678906793329 -0.000000227953 -865.678906798002 -0.000000004674 -865.678906798157 -0.000000000154 -865.678906798217 -0.000000000060 -865.678906798214 0.000000000003 -865.678906798 16 8.617598285294e+02 -3.875756725677e+03 1.228276433200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503111. IVT= 103872 IEndB= 103872 NGot= 4160749568 MDV= 4064575106 LenX= 4064575106 LenY= 4064547109 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407248. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.13D-15 1.19D-09 XBig12= 2.26D+02 7.55D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 4.75D+01 1.59D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 4.35D-01 8.59D-02. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 1.39D-04 1.31D-03. 49 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 1.06D-08 1.27D-05. 6 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 1.35D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 3.58D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 381 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.219 0.000 94.753 -1.424 -0.014 121.399 249.060 0.000 131.829 2.617 -0.047 236.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT850.900S 2017-04-27T14:50:45.000+02:00 -65.52179 -18.75393 -18.74909 -18.74909 -9.93900 -9.93774 -9.93774 -9.91495 -9.91487 -9.91283 -9.91173 -9.91114 -9.90706 -5.13711 -3.54896 -3.54811 -3.54616 -0.92025 -0.89713 -0.89586 -0.77787 -0.68012 -0.67881 -0.62923 -0.61307 -0.60455 -0.54781 -0.54624 -0.48638 -0.46027 -0.42914 -0.41865 -0.40951 -0.40090 -0.39508 -0.39113 -0.38445 -0.38115 -0.38057 -0.37575 -0.36702 -0.35810 -0.33063 -0.30499 -0.30335 -0.27311 -0.26611 -0.23685 -0.23400 -0.23207 -0.22826 -0.22730 -0.21555 -0.05633 -0.04375 0.01011 0.04347 0.06084 0.07934 0.09307 0.09455 0.10138 0.11414 0.12410 0.12724 0.13943 0.14054 0.15520 0.15805 0.15912 0.16857 0.16876 0.18148 0.18228 0.19506 0.19623 0.20777 0.21240 0.22168 0.22483 0.24331 0.25555 0.25641 0.26072 0.27062 0.28031 0.28248 0.29471 0.30049 0.33780 0.33848 0.33917 0.35388 0.36759 0.36860 0.37447 0.39731 0.39929 0.41157 0.41383 0.42630 0.43538 0.44007 0.44753 0.45728 0.47746 0.53022 0.53202 0.58838 0.60561 0.61524 0.64737 0.67816 0.71997 0.72042 0.75604 0.76951 0.77242 0.78747 0.80561 0.84579 0.86226 0.88285 0.90003 0.90144 0.93733 0.94814 0.96266 0.97335 1.00949 1.02150 1.04475 1.05878 1.06478 1.07669 1.07812 1.08333 1.09642 1.12557 1.13148 1.17075 1.18140 1.20357 1.29059 1.34756 1.48507 1.57448 1.58178 1.72629 5.00893 5.03200 5.05098 5.59208 22.33428 22.49598 22.51745 22.51766 22.54349 22.54873 22.64429 22.67304 22.77193 41.48285 41.49803 41.56112 142.94223 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 26 27 Si O O O C C C C C C C C C H H H H H H H H H H H H H H 1.557740 -0.608125 -0.569410 -0.569400 -0.327870 -0.287100 -0.276408 -0.222196 -0.238092 -0.228411 -0.472793 -0.488301 -0.488304 0.274642 0.249355 0.230254 0.231001 0.230749 0.225771 0.220710 0.220707 0.217965 0.215259 0.234516 0.215258 0.217967 0.234515 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si O O O C C C C C C C C C 1.557740 -0.608125 -0.569410 -0.569400 -0.327870 -0.012458 -0.027053 0.008058 -0.007091 0.002338 0.194395 0.179440 0.179437 0.00000 5.72503677e-01 -1.39217013e-04 5.69284761e-01 1.52218682e+02 3.39680825e-04 9.47525844e+01 -1.42393348e+00 -1.40102449e-02 1.21398542e+02 -28.2383 -0.0027 -0.0018 -0.0018 5.5411 7.1801 18.1975 29.7967 39.5399 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 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|A|A|A|A|A|A -28.0487 29.0573 39.5159 63.6157 63.8674 78.1870 81.6359 109.7673 113.7348 123.2876 156.3497 173.7752 238.2994 262.0719 282.6338 320.6864 345.3351 392.8613 433.6879 477.1780 597.7120 613.9864 706.3687 717.2265 725.3576 725.7678 755.6778 862.8673 931.2250 983.7953 986.4115 1004.3796 1024.2603 1044.7552 1050.4180 1063.8992 1075.3372 1115.4154 1122.0320 1123.6375 1125.8748 1144.1099 1148.1201 1152.5587 1173.6622 1196.7325 1315.0811 1369.4827 1421.0856 1443.4575 1448.1905 1450.7144 1468.3600 1470.0186 1471.3937 1471.7097 1474.8217 1476.0507 1476.9654 1578.2376 1601.0900 2949.4397 2950.9675 2960.7230 3034.3737 3034.8612 3048.4673 3090.5616 3090.7491 3094.3912 3116.9837 3125.6948 3138.8658 3150.7858 3162.9729 1.2004 2.8704 3.1314 2.8808 3.1123 3.6676 3.7452 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