Gaussian 09 GINC-KIMIK2022 CBGUSER 000013830 EM64L-G09RevD.01 20-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 148.1479 0 1 AuxInfo=1/0/N:8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:26SiOOOCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24998.inp" -scrdir="/scratch/" chk=000013830.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 000013830 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 28 16 16 16 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 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 (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 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 2 3 4 11 5 6 7 8 12 13 9 14 15 10 16 17 18 19 20 21 22 23 24 25 26 1.6683 1.6682 1.6684 1.4858 1.4204 1.4202 1.4203 1.5139 1.0971 1.0971 1.5139 1.097 1.0973 1.5139 1.0972 1.0972 1.0936 1.0951 1.0951 1.0936 1.0951 1.0951 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 8 8 12 3 3 3 9 9 14 4 4 4 10 10 16 5 5 5 18 18 19 6 6 6 21 21 22 7 7 7 24 24 25 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 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 3 4 11 4 11 11 5 6 7 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 110.8952 110.9198 108.1833 110.1693 108.2913 108.2842 119.4556 119.2423 119.2471 109.0099 110.3862 110.3816 109.1051 109.1041 108.828 109.0075 110.4515 110.2761 109.0563 109.1662 108.8578 109.0104 110.2717 110.4452 109.1693 109.0607 108.8585 110.9594 110.6277 110.6197 108.8017 108.8115 106.9061 110.9561 110.639 110.6201 108.8057 108.801 106.9041 110.9623 110.6247 110.6383 108.8025 108.8033 106.8941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 11 2 4 11 2 3 11 1 1 1 1 1 1 1 1 1 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 6 6 6 7 7 7 8 12 13 9 14 15 10 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 61.3856 -61.3693 -179.9947 58.5728 -178.2388 -59.9817 -58.5855 178.2404 59.9788 179.9982 -60.1772 60.1778 179.998 -60.199 60.1671 -179.9993 -60.1655 60.1945 -179.9904 -59.1291 59.1412 59.3955 -179.7431 -61.4728 -59.3827 61.4787 179.749 -179.9503 -59.0785 59.1965 59.387 -179.7412 -61.4662 -59.435 61.4368 179.7118 179.9502 -59.1875 59.0777 59.4367 -179.701 -61.4358 -59.3905 61.4718 179.737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 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 26 26 26 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= 4656 NPrTT= 22412 LenC2= 4379 LenP2D= 14089. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 140 RedAO= T EigKep= 6.36D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00572 0.00582 0.00582 0.01421 0.01424 0.02068 0.03435 0.03436 0.05367 0.05412 0.05438 0.05660 0.05745 0.05755 0.05759 0.05799 0.05811 0.05850 0.05920 0.05943 0.06979 0.09459 0.10116 0.10301 0.11160 0.11199 0.11637 0.13274 0.13634 0.13651 0.14579 0.15957 0.16000 0.16000 0.16000 0.16000 0.16002 0.16024 0.16345 0.16814 0.17697 0.20271 0.21964 0.22061 0.22726 0.24811 0.25000 0.30951 0.30960 0.32340 0.33889 0.33977 0.33995 0.34003 0.34006 0.34011 0.34228 0.34230 0.34232 0.34234 0.34237 0.34398 0.34420 0.34584 0.36149 0.36870 0.38127 0.39994 0.41935 0.42425 0.42893 RFO step: Lambda=-1.40213634D-08. 1 2 0.00099449 0.00000054 0.00000035 0.00000007 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 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 3.24964 3.24090 3.24091 2.83672 2.78188 2.77769 2.77769 2.88850 2.09585 2.09585 2.88866 2.09647 2.10070 2.88866 2.10070 2.09647 2.09045 2.08551 2.08551 2.09059 2.08485 2.08509 2.09059 2.08509 2.08485 1.97046 1.97042 1.79589 1.78119 1.97668 1.97670 2.20833 2.18203 2.18200 1.88325 1.91177 1.91177 1.93664 1.93664 1.88378 1.88028 1.91216 1.92508 1.93207 1.93057 1.88396 1.88028 1.92507 1.91217 1.93058 1.93207 1.88396 1.92805 1.92670 1.92670 1.89628 1.89628 1.88893 1.92869 1.92681 1.92314 1.89898 1.89686 1.88851 1.92869 1.92315 1.92681 1.89686 1.89898 1.88851 1.00461 -1.00460 -3.14159 1.17774 -2.98535 -0.85451 -1.17773 2.98534 0.85450 3.14153 -1.03156 1.03144 2.91668 -1.26352 0.80793 -2.91690 -0.80816 1.26330 3.14159 -1.04386 1.04385 1.04711 -3.13834 -1.05063 -1.04711 1.05063 3.13834 3.12471 -1.05688 1.02813 1.03429 3.13589 -1.06229 -1.05318 1.04843 3.13343 -3.12472 -1.02814 1.05687 1.05318 -3.13343 -1.04843 -1.03430 1.06229 -3.13590 -0.00003 0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00001 0.00000 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 -0.00010 0.00012 0.00012 0.00005 0.00015 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00001 0.00005 0.00001 0.00005 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00010 0.00010 0.00009 -0.00009 -0.00011 -0.00010 -0.00008 -0.00023 -0.00023 0.00000 -0.00006 -0.00006 0.00004 0.00004 0.00004 -0.00001 0.00008 -0.00003 -0.00007 0.00004 0.00000 -0.00001 -0.00003 0.00008 0.00004 -0.00007 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00005 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00025 -0.00013 -0.00036 0.00026 0.00014 0.00038 0.00000 0.00001 0.00000 0.00101 0.00097 0.00099 -0.00102 -0.00100 -0.00097 0.00000 -0.00001 0.00000 0.00005 0.00004 0.00005 -0.00005 -0.00006 -0.00005 -0.00015 -0.00011 -0.00013 -0.00021 -0.00016 -0.00018 -0.00018 -0.00014 -0.00016 0.00015 0.00013 0.00011 0.00018 0.00016 0.00014 0.00021 0.00018 0.00016 -0.00005 0.00003 0.00003 -0.00002 0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 0.00006 0.00000 0.00000 0.00001 0.00008 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00009 0.00001 0.00000 -0.00003 -0.00001 -0.00005 0.00001 0.00009 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00002 0.00003 0.00000 0.00033 0.00026 0.00027 -0.00031 -0.00025 -0.00026 0.00001 0.00001 0.00000 0.00021 0.00023 0.00028 -0.00022 -0.00029 -0.00024 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00006 -0.00007 -0.00006 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00003 0.00004 0.00006 0.00006 0.00007 -0.00015 0.00014 0.00014 0.00003 0.00017 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00007 0.00006 0.00015 -0.00009 -0.00010 -0.00010 0.00000 -0.00028 -0.00028 -0.00001 -0.00007 -0.00007 0.00005 0.00005 0.00005 -0.00006 0.00017 -0.00003 -0.00007 0.00001 -0.00001 -0.00006 -0.00003 0.00017 0.00001 -0.00007 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00005 0.00002 0.00002 0.00001 -0.00002 -0.00005 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00008 0.00013 -0.00009 -0.00005 -0.00011 0.00012 0.00001 0.00002 0.00000 0.00123 0.00120 0.00127 -0.00124 -0.00129 -0.00121 0.00000 -0.00002 0.00001 0.00006 0.00005 0.00008 -0.00007 -0.00008 -0.00005 -0.00014 -0.00011 -0.00011 -0.00027 -0.00023 -0.00024 -0.00021 -0.00018 -0.00018 0.00014 0.00011 0.00011 0.00021 0.00018 0.00018 0.00027 0.00024 0.00024 3.24949 3.24104 3.24105 2.83675 2.78204 2.77769 2.77769 2.88848 2.09584 2.09584 2.88867 2.09651 2.10072 2.88867 2.10072 2.09651 2.09045 2.08551 2.08551 2.09059 2.08485 2.08511 2.09059 2.08511 2.08485 1.97053 1.97048 1.79604 1.78110 1.97658 1.97660 2.20833 2.18176 2.18172 1.88325 1.91169 1.91170 1.93669 1.93669 1.88383 1.88022 1.91233 1.92505 1.93199 1.93058 1.88395 1.88021 1.92505 1.91234 1.93058 1.93200 1.88395 1.92801 1.92672 1.92672 1.89628 1.89628 1.88893 1.92867 1.92685 1.92309 1.89900 1.89688 1.88852 1.92867 1.92309 1.92685 1.89688 1.89900 1.88852 1.00460 -1.00459 -3.14158 1.17782 -2.98522 -0.85460 -1.17778 2.98523 0.85462 3.14155 -1.03154 1.03144 2.91791 -1.26232 0.80921 -2.91814 -0.80944 1.26209 3.14159 -1.04387 1.04387 1.04717 -3.13829 -1.05055 -1.04718 1.05055 3.13829 3.12456 -1.05699 1.02801 1.03402 3.13566 -1.06253 -1.05339 1.04824 3.13324 -3.12457 -1.02802 1.05698 1.05339 -3.13324 -1.04824 -1.03403 1.06252 -3.13566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.003323 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.847680e-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 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 2 3 4 11 5 6 7 8 12 13 9 14 15 10 16 17 18 19 20 21 22 23 24 25 26 1.7196 1.715 1.715 1.5011 1.4721 1.4699 1.4699 1.5285 1.1091 1.1091 1.5286 1.1094 1.1116 1.5286 1.1116 1.1094 1.1062 1.1036 1.1036 1.1063 1.1033 1.1034 1.1063 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 8 8 12 3 3 3 9 9 14 4 4 4 10 10 16 5 5 5 18 18 19 6 6 6 21 21 22 7 7 7 24 24 25 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 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 3 4 11 4 11 11 5 6 7 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.8992 112.8968 102.897 102.0546 113.2557 113.2564 126.5279 125.0213 125.0192 107.9025 109.5361 109.5363 110.9615 110.9615 107.9327 107.7321 109.559 110.299 110.6992 110.6137 107.9432 107.7319 110.2986 109.5592 110.6138 110.6994 107.9432 110.4692 110.3917 110.3917 108.6488 108.6488 108.2275 110.5058 110.3982 110.1881 108.8037 108.6822 108.2037 110.5059 110.1881 110.3981 108.6822 108.8036 108.2037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 11 2 4 11 2 3 11 1 1 1 1 1 1 1 1 1 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 6 6 6 7 7 7 8 12 13 9 14 15 10 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 57.5596 -57.5595 -179.9997 67.4796 -171.0481 -48.9596 -67.4789 171.0472 48.9592 179.9967 -59.104 59.0972 167.1135 -72.3944 46.2912 -167.1261 -46.3039 72.3816 179.9999 -59.8085 59.8083 59.995 -179.8134 -60.1966 -59.9949 60.1967 179.8135 179.0324 -60.5545 58.9073 59.2604 179.6735 -60.8647 -60.3427 60.0703 179.5321 -179.0331 -58.9078 60.5539 60.3426 -179.5321 -60.0704 -59.2607 60.8645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1479 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-0.00202 0.01298 -0.01225 0.00672 -0.00580 0.00909 0.00616 0.00027 0.00356 -0.00229 0.00001 0.00009 -0.00002 0.00009 0.00007 0.00031 0.00019 -0.00008 0.00003 0.00389 0.00020 0.00117 -0.00080 -0.00121 0.00032 -0.00424 0.00562 0.00369 0.00457 -0.00399 -0.00918 0.01633 0.00961 0.01792 -0.00542 -0.00293 -0.00778 -0.03213 0.01848 -0.02895 0.00149 -0.03351 0.05075 -0.01301 0.02234 0.06342 -0.09362 0.03265 -0.09423 0.06986 0.05268 -0.03219 -0.01885 0.03230 -0.05358 0.06075 -0.00665 -0.03721 -0.07162 -0.30318 -0.58391 0.33581 -0.36309 -0.18085 -0.10244 -0.10767 0.06868 0.37893 -0.54032 0.94383 0.65138 0.16037 0.59590 -0.87839 0.03253 -0.07340 0.78820 -0.69851 0.64717 0.81273 -0.20343 0.11431 -0.12879 -0.08252 0.07663 -0.01641 -0.05940 0.40253 -0.44182 0.21836 -0.08101 0.21607 0.01200 -0.05378 -0.16259 0.19369 -0.30923 0.07077 -0.40005 -0.38814 0.76386 0.37648 0.15118 -0.25986 0.07390 0.11944 -0.22128 -0.05388 -0.34352 0.41651 0.75428 0.32242 0.01896 0.19125 -0.64866 -0.74497 -0.04975 0.94946 -0.23454 0.35321 -0.83029 -0.41247 -1.10474 1.32173 -0.74642 0.00618 -0.30142 -0.63274 0.18294 0.36429 -0.16318 0.11764 -0.05775 -0.17937 0.09423 0.17170 0.08237 -0.00155 0.06903 -0.08861 -0.07165 -0.06040 0.05764 -0.03523 0.06467 -0.10231 -0.07818 0.00298 -0.00661 0.00001 -0.01625 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74951 1.22060 0.89564 1.08468 0.83149 0.27275 1.97513 1.97377 1.97699 0.01048 0.01190 0.00910 0.42140 0.39610 0.47020 0.05627 0.13261 0.20957 1.13219 0.85970 0.91713 0.93778 1.28360 1.10271 1.10130 0.54236 0.32446 0.37344 1.13216 0.85973 0.91531 0.93883 1.00427 1.25660 1.23145 0.22904 0.51549 0.48831 1.13216 0.85973 0.91533 0.93886 1.00422 1.25652 1.23144 0.22912 0.51549 0.48834 1.17433 0.81432 0.74566 0.57095 0.97204 0.86279 0.77995 0.18553 0.04960 0.07240 1.17435 0.81433 0.74653 0.56844 0.73741 0.95096 0.92276 0.01200 0.16082 0.14109 1.17435 0.81433 0.74654 0.56847 0.73740 0.95085 0.92279 0.01201 0.16082 0.14106 1.17421 0.81431 0.72843 0.66286 0.93521 0.87068 0.92522 0.23926 0.11481 0.20513 1.17421 0.81432 0.72872 0.66190 0.89641 0.92450 0.91011 0.15398 0.21626 0.18679 1.17421 0.81432 0.72872 0.66190 0.89641 0.92454 0.91010 0.15395 0.21627 0.18682 0.50414 0.60205 0.52164 0.26854 0.52165 0.26855 0.52198 0.27188 0.52175 0.27679 0.52180 0.27668 0.52193 0.27198 0.51290 0.28271 0.51270 0.26144 0.51272 0.26143 0.51299 0.28559 0.51218 0.25675 0.51250 0.26003 0.51300 0.28555 0.51248 0.26004 0.51220 0.25670 -0.0008 1.4264 0.4607 1.4990 -60.1678 -71.3835 -71.4627 -0.0015 -0.0025 -5.6770 7.5036 -3.7122 -3.7914 -0.0015 -0.0025 -5.6770 -0.0250 11.3568 -15.3314 0.0002 -2.9502 2.9475 -0.0022 0.7259 -6.3206 -0.0039 -1906.1262 -1098.6720 -236.3225 0.0251 0.0058 -0.0048 3.1209 0.0016 8.0286 -516.9305 -371.9934 -226.1874 0.0220 0.0022 0.0016 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 0 148.1479 AuxInfo=1/0/N:8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:26SiOOOCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.719634 0.000000 1.715011 2.862435 0.000000 1.715016 2.862398 2.666660 0.000000 2.852682 1.472106 3.540994 3.540942 0.000000 2.827581 3.593834 1.469890 4.093649 4.254178 0.000000 2.827559 3.593747 4.093639 1.469893 4.254079 5.474015 0.000000 4.103570 2.426291 4.899083 4.898982 1.528530 5.372692 5.372486 0.000000 4.074777 4.991328 2.421962 4.978503 5.461749 1.528615 6.416704 6.653974 0.000000 4.074792 4.991192 4.978542 2.421960 5.461514 6.416762 1.528614 6.653612 7.094938 0.000000 1.501126 2.522469 2.688421 2.688435 3.948738 3.331874 3.331851 4.882210 4.638278 4.638371 0.000000 3.120212 2.118747 3.227579 3.898772 1.109077 3.744948 4.882959 2.186179 4.780053 5.964341 4.342403 0.000000 3.120168 2.118749 3.898726 3.227465 1.109077 4.882955 3.744834 2.186180 5.964442 4.779729 4.342384 1.793759 0.000000 3.187590 3.393293 2.117355 4.584742 3.810546 1.109403 5.930976 4.736247 2.183181 6.983090 3.795542 3.169183 4.600768 0.000000 3.016644 3.853300 2.128393 4.429658 4.796893 1.111642 5.675862 5.780925 2.183786 6.702462 2.980028 4.472653 5.491437 1.796217 0.000000 3.016677 3.853363 4.429635 2.128389 4.796950 5.675866 1.111642 5.780913 6.702325 2.183787 2.980056 5.491546 4.472706 6.190497 5.659408 0.000000 3.187467 3.393063 4.584694 2.117362 3.810369 5.930913 1.109404 4.735898 6.983047 2.183183 3.795349 4.600717 3.169087 6.201175 6.190355 1.796217 0.000000 4.989835 3.398071 5.615697 5.615598 2.177782 6.082487 6.082290 1.106216 7.234317 7.233919 5.905517 2.533608 2.533609 5.371713 6.613795 6.613788 5.371416 0.000000 4.336477 2.677862 5.446039 4.988943 2.174833 6.039228 5.165343 1.103605 7.399903 6.485822 4.912487 3.101727 2.532398 5.519478 6.320997 5.462068 4.401289 1.795110 0.000000 4.336508 2.677860 4.989112 5.445982 2.174832 5.165641 6.039046 1.103605 6.486295 7.399614 4.912503 2.532396 3.101727 4.401761 5.462140 6.320992 5.519113 1.795109 1.788242 0.000000 4.959135 5.721783 3.394497 6.012975 6.181896 2.178379 7.437172 7.228924 1.106293 8.170920 5.360896 5.446839 6.799789 2.525783 2.532587 7.661089 7.978905 7.792153 8.018897 6.912640 0.000000 4.249425 5.468974 2.679467 4.916257 6.083466 2.174727 6.293328 7.367612 1.103256 6.813379 4.670278 5.517122 6.470403 3.099499 2.527657 6.515043 7.008321 8.003247 8.020611 7.275840 1.796628 0.000000 4.364524 5.151042 2.662875 5.045564 5.337965 2.172154 6.513146 6.579508 1.103383 7.077038 5.220808 4.524952 5.729657 2.529818 3.098952 6.970130 7.007981 7.012447 7.403566 6.518971 1.795367 1.787512 0.000000 4.959137 5.721637 6.013004 3.394497 6.181661 7.437220 2.178380 7.228527 8.170904 1.106293 5.360961 6.799685 5.446546 7.978956 7.661199 2.532589 2.525789 7.791721 6.912120 8.018558 9.237561 7.879347 8.176058 0.000000 4.364500 5.150803 5.045613 2.662877 5.337596 6.513199 2.172154 6.578986 7.077113 1.103383 5.220859 5.729451 4.524464 7.007951 6.970257 3.098953 2.529821 7.011873 6.518326 7.403135 8.176133 6.861524 6.887662 1.795367 0.000000 4.249511 5.468930 4.916328 2.679457 6.083293 6.293441 2.174725 7.367355 6.813361 1.103256 4.670505 6.470345 5.516816 7.008411 6.515309 2.527657 3.099500 8.002934 7.275489 8.020454 7.879365 6.371421 6.861360 1.796627 1.787512 0.000000 0.9355752 0.7062048 0.4378779 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= 136 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 22412 LenC2= 4345 LenP2D= 13790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.96D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -752.350490429882 -752.413301545399 -0.062811115517 -752.672170079666 -0.258868534267 -752.684707157804 -0.012537078137 -752.689976340884 -0.005269183081 -752.690224709863 -0.000248368979 -752.690255105242 -0.000030395379 -752.690285407818 -0.000030302576 -752.690285451700 -0.000000043882 -752.690285550887 -0.000000099187 -752.690285557810 -0.000000006923 -752.690285563707 -0.000000005897 -752.690285563732 -0.000000000025 -752.690285563739 -0.000000000006 -752.690285564 14 7.502666799102e+02 -3.143110641644e+03 9.550466300554e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28031851e-04 5.61182153e-01 1.81271706e-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 14 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000069950 -0.021576751 0.029865705 -0.000005881 0.008804393 0.022346905 -0.008987071 -0.012844762 -0.024683610 0.008957893 -0.012795076 -0.024635481 -0.000006244 0.022977986 -0.016116355 0.023893716 0.000927184 0.001108809 -0.023811770 0.001036623 0.001029120 -0.000010162 0.004003432 0.004706098 0.000642170 -0.004002616 -0.005014420 -0.000606181 -0.003980236 -0.005062616 0.000001760 0.003145614 0.007813110 0.005409655 -0.003627648 -0.006689192 -0.005416705 -0.003622205 -0.006696657 0.001064991 0.009062416 0.003058185 0.000852389 -0.000686861 0.010156055 -0.000862215 -0.000712097 0.010222124 -0.001059416 0.008982909 0.003052633 0.000009576 0.004362710 -0.006245571 -0.005742793 0.001290044 0.002237641 0.005759327 0.001307100 0.002240168 0.006989185 0.001642393 0.002680576 -0.000367445 -0.005914313 0.001219317 -0.000144911 0.003254759 -0.005272358 -0.007005561 0.001659617 0.002692907 0.000145363 0.003259682 -0.005240488 0.000370277 -0.005954296 0.001227396 0.029865705 0.009293399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.706644177279 -752.706657256274 -0.000013078995 -752.706657015154 0.000000241120 -752.706657366355 -0.000000351202 -752.706657374035 -0.000000007680 -752.706657375356 -0.000000001321 -752.706657375455 -0.000000000099 -752.706657375462 -0.000000000006 -752.706657375 8 7.493514542212e+02 -3.095905096120e+03 9.322916198066e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 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 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 -65.521975 -18.753279 -18.751229 -18.751227 -9.949443 -9.949441 -9.947036 -9.883701 -9.882104 -9.882103 -5.138409 -3.549913 -3.549315 -3.547736 -0.920772 -0.898323 -0.897230 -0.682175 -0.673220 -0.670870 -0.562353 -0.551526 -0.544506 -0.489794 -0.439048 -0.429862 -0.417370 -0.415191 -0.408263 -0.380391 -0.357099 -0.349231 -0.348211 -0.333304 -0.331140 -0.329206 -0.318798 -0.314032 -0.311059 -0.274619 -0.264211 -0.240783 -0.229719 -0.229648 -0.218642 0.015272 0.034029 0.043045 0.087208 0.092626 0.099933 0.101404 0.110970 0.118301 0.133236 0.134271 0.141962 0.165264 0.167892 0.170267 0.172639 0.178878 0.182053 0.183273 0.187080 0.192509 0.196212 0.197194 0.199509 0.202360 0.253577 0.265973 0.270354 0.275064 0.278782 0.283344 0.285802 0.296933 0.303424 0.308055 0.308823 0.322349 0.344205 0.382517 0.389174 0.395805 0.424864 0.466029 0.472736 0.472759 0.494129 0.507126 0.670966 0.748397 0.766860 0.802711 0.824566 0.833700 0.834564 0.864391 0.865120 0.884596 0.900942 0.929980 0.946428 0.982199 0.993884 1.014179 1.048709 1.049557 1.056169 1.077301 1.079615 1.082525 1.083393 1.088443 1.094472 1.112252 1.124373 1.149055 1.254669 1.259692 1.260983 1.532669 1.598179 1.680829 4.858524 4.954953 5.009545 5.543185 22.474888 22.484317 22.496982 22.623607 22.624271 22.626467 41.471098 41.475435 41.540777 142.872550 92.156449 29.118989 29.118711 29.119083 15.961660 15.961711 15.961468 15.956746 15.956725 15.956752 13.063530 12.099358 12.098181 12.103978 2.523743 2.617028 2.640101 1.530918 1.564960 1.566964 1.585410 1.522828 1.520833 1.630478 1.620514 1.576984 1.050960 0.989165 1.052649 1.201584 1.363818 1.460498 1.363505 1.208430 1.161723 1.310100 1.146694 1.163278 1.171790 1.967991 1.980380 2.035809 2.150535 2.118420 2.244296 2.423715 1.454698 1.779512 1.291867 1.431690 1.535209 1.219275 1.247070 1.417779 1.581723 1.169597 1.295350 1.349621 1.207218 1.171697 1.121686 1.108947 0.932537 0.979583 1.143346 1.262165 1.224853 1.319557 1.291106 1.362130 1.328523 1.194631 1.535321 1.421164 1.379865 1.385978 1.417890 1.235968 1.255749 1.267986 1.644650 2.108030 1.864865 2.029722 2.348885 2.013308 2.926462 2.701519 2.626151 2.189315 2.153218 2.160385 2.661594 2.787687 2.336183 2.664798 2.504055 2.883506 2.851168 2.982405 3.026488 3.012933 2.774338 2.972512 3.100975 2.715539 2.831609 2.777136 2.613858 2.804483 2.553766 2.569693 2.555720 2.599034 2.581332 2.643362 2.582486 2.858682 3.102724 2.789608 2.720342 2.775725 2.729729 4.797099 4.806819 5.228312 9.818229 9.667581 9.680602 21.951048 57.403459 57.403244 57.403740 57.382299 57.382023 57.381713 105.852293 105.853733 105.847047 369.837949 7.493514542212D+02 PT1172.800S 2017-04-20T16:53:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Si O O O C C C C C C H H H H H H H H H H H H H H H H 1.301804 -0.574661 -0.571194 -0.571228 -0.227565 -0.228685 -0.228642 -0.670116 -0.667203 -0.667235 -0.106194 0.209811 0.209799 0.206144 0.201459 0.201524 0.206088 0.204385 0.225851 0.225849 0.201421 0.231073 0.227479 0.201451 0.227485 0.231098 0.00000 -9.94944 -9.94704 -9.88370 -9.88210 -9.88210 -5.13841 -3.54991 -3.54932 -3.54774 -0.92077 -0.89832 -0.89723 -0.68218 -0.67322 -0.67087 -0.56235 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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 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 -65.52198 -18.75328 -18.75123 -18.75123 -9.94944 -9.94944 -9.94704 -9.88370 -9.88210 -9.88210 -5.13841 -3.54991 -3.54932 -3.54774 -0.92077 -0.89832 -0.89723 -0.68218 -0.67322 -0.67087 -0.56235 -0.55153 -0.54451 -0.48979 -0.43905 -0.42986 -0.41737 -0.41519 -0.40826 -0.38039 -0.35710 -0.34923 -0.34821 -0.33330 -0.33114 -0.32921 -0.31880 -0.31403 -0.31106 -0.27462 -0.26421 -0.24078 -0.22972 -0.22965 -0.21864 0.01527 0.03403 0.04305 0.08721 0.09263 0.09993 0.10140 0.11097 0.11830 0.13324 0.13427 0.14196 0.16526 0.16789 0.17027 0.17264 0.17888 0.18205 0.18327 0.18708 0.19251 0.19621 0.19719 0.19951 0.20236 0.25358 0.26597 0.27035 0.27506 0.27878 0.28334 0.28580 0.29693 0.30342 0.30806 0.30882 0.32235 0.34421 0.38252 0.38917 0.39580 0.42486 0.46603 0.47274 0.47276 0.49413 0.50713 0.67097 0.74840 0.76686 0.80271 0.82457 0.83370 0.83456 0.86439 0.86512 0.88460 0.90094 0.92998 0.94643 0.98220 0.99388 1.01418 1.04871 1.04956 1.05617 1.07730 1.07962 1.08252 1.08339 1.08844 1.09447 1.11225 1.12437 1.14905 1.25467 1.25969 1.26098 1.53267 1.59818 1.68083 4.85852 4.95495 5.00954 5.54319 22.47489 22.48432 22.49698 22.62361 22.62427 22.62647 41.47110 41.47544 41.54078 142.87255 0.40236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11264 -0.00017 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0.62705 -0.17341 -0.92017 0.15459 0.67667 0.24156 0.21629 -0.19514 -0.91985 0.83876 -0.95608 -0.20888 -1.35094 -0.91018 0.19297 0.05105 0.18523 -0.08813 0.00827 -0.05332 0.12500 -0.10345 -0.19663 0.08162 -0.00740 0.05994 0.09707 -0.08327 -0.05911 -0.05994 -0.03627 -0.09906 0.04777 -0.08720 0.00173 0.00626 0.00154 -0.01768 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74952 1.22062 0.89558 1.08536 0.83098 0.27636 1.97302 1.97177 1.97684 0.01161 0.01266 0.00905 0.39743 0.37868 0.47006 0.09615 0.14003 0.22123 1.13228 0.85966 0.92178 0.93985 1.27351 1.06768 1.10247 0.54830 0.34267 0.40527 1.13227 0.85967 0.92107 0.94531 0.97784 1.25338 1.21637 0.25199 0.52897 0.50159 1.13227 0.85967 0.92107 0.94531 0.97781 1.25341 1.21636 0.25196 0.52900 0.50159 1.17445 0.81432 0.74749 0.58806 0.96249 0.82448 0.77950 0.18438 0.04316 0.08554 1.17446 0.81434 0.74783 0.58617 0.69504 0.94493 0.92487 0.02443 0.15302 0.14612 1.17446 0.81434 0.74783 0.58618 0.69505 0.94493 0.92485 0.02440 0.15306 0.14611 1.17424 0.81435 0.72798 0.67121 0.93163 0.86440 0.91566 0.24063 0.11687 0.19854 1.17424 0.81436 0.72846 0.66932 0.90127 0.90141 0.90917 0.17126 0.18583 0.19492 1.17424 0.81436 0.72846 0.66932 0.90124 0.90146 0.90916 0.17121 0.18591 0.19490 0.49505 0.60741 0.51588 0.27810 0.51588 0.27810 0.51628 0.27980 0.51587 0.29049 0.51587 0.29049 0.51628 0.27980 0.50788 0.29217 0.50910 0.26506 0.50910 0.26506 0.50795 0.29524 0.50884 0.26204 0.50866 0.26062 0.50795 0.29524 0.50866 0.26063 0.50884 0.26204 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 Si O O O C C C C C C H H H H H H H H H H H H H H H H 1.283059 -0.593460 -0.588453 -0.588452 -0.203881 -0.211206 -0.211209 -0.655506 -0.650258 -0.650262 -0.102454 0.206025 0.206026 0.203921 0.193641 0.193646 0.203919 0.199949 0.225836 0.225838 0.196811 0.229116 0.230715 0.196810 0.230712 0.229117 0.00000 1.44311730e-04 3.94317450e-01 2.16989447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 1.0023 0.5515 1.1440 -58.5526 -69.4041 -71.1212 -0.0034 -0.0018 -5.9352 7.8067 -3.0448 -4.7619 -0.0034 -0.0018 -5.9352 -0.0115 -2.5226 -17.4040 0.0046 -11.4691 0.1781 -0.0031 -5.6732 -9.8938 -0.0029 -1814.8842 -1408.5285 -245.0648 0.0784 -0.0179 0.1148 -42.6912 -0.0146 -28.5891 -555.7477 -360.9901 -284.7598 -10.9647 -0.0080 0.0345 0 -752.7066574 4.537E-9 1.472E-5 5.8041037,-2.2637537,-3.5403501,-0.0024987,-0.0013631,-4.4126792 C01 [X(C6H16O3Si1)] 0.0001443 0.3943174 0.2169894 @ 0.000000132 0.000072180 0.000037300 -0.000000170 -0.000057460 0.000002935 0.000029651 -0.000019516 -0.000017557 -0.000029923 -0.000020417 -0.000016984 0.000000012 0.000032896 -0.000023926 -0.000026256 0.000001565 -0.000002299 0.000026532 0.000002108 -0.000002717 -0.000000006 -0.000004232 0.000008531 0.000001714 -0.000005005 -0.000002775 -0.000001763 -0.000004971 -0.000002818 0.000000180 -0.000007454 0.000000762 -0.000000072 -0.000002053 0.000005243 -0.000000010 -0.000002035 0.000005334 0.000010666 0.000004825 0.000003823 0.000000555 -0.000004187 0.000003774 -0.000000550 -0.000004225 0.000003788 -0.000010704 0.000004867 0.000003909 0.000000011 0.000000211 0.000000737 -0.000000531 0.000000257 0.000002673 0.000000541 0.000000229 0.000002684 -0.000000637 0.000002850 -0.000000837 0.000000816 -0.000000411 -0.000001877 -0.000002559 0.000003788 -0.000003552 0.000000644 0.000002852 -0.000000780 0.000002556 0.000003772 -0.000003524 -0.000000830 -0.000000434 -0.000001846 148.1479 AuxInfo=1/0/N:8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:26SiOOOCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000013830 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H16O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.1479 0 1 AuxInfo=1/0/N:8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:26SiOOOCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9757.inp" -scrdir="/scratch/" chk=000013830-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 000013830 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 28 16 16 16 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000150 0.000027 0.091338 0.033701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.351905e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.5553380679 140 316 140 45 45 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 26 26 26 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 0 148.1479 AuxInfo=1/0/N:8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:26SiOOOCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.719635 0.000000 1.715012 2.862435 0.000000 1.715016 2.862399 2.666661 0.000000 2.852682 1.472106 3.540995 3.540943 0.000000 2.827581 3.593834 1.469890 4.093650 4.254178 0.000000 2.827558 3.593746 4.093639 1.469892 4.254079 5.474015 0.000000 4.103570 2.426291 4.899083 4.898982 1.528530 5.372692 5.372486 0.000000 4.074777 4.991328 2.421962 4.978503 5.461749 1.528615 6.416703 6.653974 0.000000 4.074792 4.991193 4.978543 2.421960 5.461515 6.416763 1.528615 6.653613 7.094938 0.000000 1.501125 2.522468 2.688421 2.688435 3.948737 3.331874 3.331850 4.882209 4.638277 4.638371 0.000000 3.120212 2.118747 3.227580 3.898772 1.109077 3.744948 4.882959 2.186179 4.780054 5.964342 4.342402 0.000000 3.120168 2.118749 3.898727 3.227465 1.109078 4.882955 3.744834 2.186180 5.964442 4.779729 4.342383 1.793759 0.000000 3.187591 3.393293 2.117356 4.584742 3.810546 1.109403 5.930977 4.736246 2.183181 6.983090 3.795542 3.169183 4.600768 0.000000 3.016644 3.853301 2.128392 4.429658 4.796893 1.111642 5.675862 5.780926 2.183785 6.702462 2.980028 4.472653 5.491437 1.796218 0.000000 3.016678 3.853363 4.429636 2.128389 4.796951 5.675866 1.111642 5.780913 6.702324 2.183787 2.980057 5.491546 4.472706 6.190498 5.659408 0.000000 3.187467 3.393063 4.584694 2.117361 3.810369 5.930913 1.109404 4.735897 6.983046 2.183184 3.795349 4.600717 3.169086 6.201175 6.190355 1.796218 0.000000 4.989836 3.398071 5.615698 5.615598 2.177782 6.082486 6.082289 1.106217 7.234316 7.233919 5.905516 2.533608 2.533609 5.371713 6.613795 6.613788 5.371416 0.000000 4.336477 2.677862 5.446039 4.988942 2.174833 6.039227 5.165343 1.103605 7.399902 6.485823 4.912486 3.101726 2.532398 5.519478 6.320998 5.462069 4.401288 1.795109 0.000000 4.336508 2.677859 4.989112 5.445981 2.174831 5.165640 6.039045 1.103605 6.486295 7.399614 4.912502 2.532395 3.101726 4.401761 5.462140 6.320992 5.519112 1.795109 1.788242 0.000000 4.959134 5.721783 3.394496 6.012975 6.181896 2.178379 7.437172 7.228924 1.106292 8.170920 5.360896 5.446839 6.799789 2.525783 2.532586 7.661089 7.978904 7.792152 8.018897 6.912639 0.000000 4.249425 5.468975 2.679466 4.916258 6.083466 2.174729 6.293328 7.367613 1.103257 6.813379 4.670278 5.517123 6.470403 3.099500 2.527657 6.515043 7.008321 8.003248 8.020611 7.275840 1.796628 0.000000 4.364524 5.151043 2.662874 5.045564 5.337965 2.172154 6.513146 6.579508 1.103384 7.077038 5.220808 4.524952 5.729656 2.529819 3.098952 6.970130 7.007981 7.012446 7.403565 6.518971 1.795367 1.787512 0.000000 4.959137 5.721637 6.013004 3.394496 6.181661 7.437220 2.178380 7.228526 8.170904 1.106293 5.360961 6.799685 5.446546 7.978956 7.661199 2.532589 2.525789 7.791721 6.912120 8.018557 9.237560 7.879348 8.176058 0.000000 4.364501 5.150804 5.045614 2.662877 5.337597 6.513200 2.172155 6.578986 7.077113 1.103384 5.220860 5.729452 4.524464 7.007952 6.970258 3.098954 2.529822 7.011874 6.518327 7.403135 8.176133 6.861525 6.887662 1.795367 0.000000 4.249511 5.468930 4.916328 2.679457 6.083293 6.293441 2.174726 7.367355 6.813361 1.103256 4.670505 6.470345 5.516816 7.008412 6.515309 2.527657 3.099501 8.002934 7.275490 8.020454 7.879365 6.371420 6.861360 1.796627 1.787512 0.000000 C6H16O3Si 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 0 148.1479 AuxInfo=1/0/N:8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:26SiOOOCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9355751 0.7062048 0.4378779 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= 4656 NPrTT= 22412 LenC2= 4345 LenP2D= 13790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.96D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -752.375680695953 -752.411268886803 -0.035588190850 -752.682082353877 -0.270813467074 -752.698358972935 -0.016276619058 -752.706091061742 -0.007732088807 -752.706796153442 -0.000705091700 -752.706850747747 -0.000054594304 -752.706852291088 -0.000001543342 -752.706665688333 0.000186602755 -752.706665862377 -0.000000174044 -752.706665879288 -0.000000016911 -752.706665923046 -0.000000043758 -752.706665923543 -0.000000000497 -752.706665923720 -0.000000000177 -752.706665923739 -0.000000000018 -752.706665923750 -0.000000000011 -752.706665924 16 7.493514607739e+02 -3.095905108517e+03 9.322916437516e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122556. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.28D-15 1.23D-09 XBig12= 8.67D+01 2.80D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.28D-15 1.23D-09 XBig12= 6.90D+00 5.51D-01. 78 vectors produced by pass 2 Test12= 5.28D-15 1.23D-09 XBig12= 2.11D-02 1.91D-02. 78 vectors produced by pass 3 Test12= 5.28D-15 1.23D-09 XBig12= 3.90D-06 2.14D-04. 35 vectors produced by pass 4 Test12= 5.28D-15 1.23D-09 XBig12= 1.12D-10 1.26D-06. 3 vectors produced by pass 5 Test12= 5.28D-15 1.23D-09 XBig12= 8.03D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 350 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.180 0.000 102.102 0.000 -1.598 83.504 150.435 0.001 140.764 0.000 -0.192 135.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737.400S 2017-04-20T16:56:22.000+02:00 -65.52197 -18.75327 -18.75124 -18.75123 -9.94944 -9.94944 -9.94703 -9.88370 -9.88210 -9.88210 -5.13840 -3.54991 -3.54931 -3.54773 -0.92077 -0.89833 -0.89723 -0.68218 -0.67322 -0.67087 -0.56235 -0.55152 -0.54451 -0.48979 -0.43905 -0.42986 -0.41737 -0.41519 -0.40826 -0.38039 -0.35710 -0.34923 -0.34821 -0.33330 -0.33114 -0.32921 -0.31880 -0.31403 -0.31106 -0.27462 -0.26421 -0.24078 -0.22972 -0.22965 -0.21864 0.01528 0.03403 0.04304 0.08721 0.09263 0.09993 0.10144 0.11097 0.11830 0.13325 0.13427 0.14197 0.16529 0.16789 0.17027 0.17264 0.17888 0.18206 0.18327 0.18708 0.19251 0.19621 0.19720 0.19951 0.20236 0.25358 0.26597 0.27038 0.27507 0.27879 0.28335 0.28581 0.29694 0.30343 0.30809 0.30882 0.32234 0.34421 0.38251 0.38918 0.39581 0.42490 0.46607 0.47274 0.47275 0.49413 0.50712 0.67096 0.74839 0.76687 0.80271 0.82454 0.83371 0.83456 0.86440 0.86512 0.88459 0.90094 0.92999 0.94643 0.98221 0.99389 1.01419 1.04872 1.04956 1.05617 1.07730 1.07962 1.08253 1.08339 1.08844 1.09447 1.11226 1.12437 1.14907 1.25468 1.25969 1.26099 1.53267 1.59818 1.68085 4.85854 4.95498 5.00955 5.54319 22.47489 22.48432 22.49698 22.62361 22.62427 22.62647 41.47110 41.47543 41.54077 142.87255 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 Si O O O C C C C C C H H H H H H H H H H H H H H H H 1.282962 -0.593456 -0.588456 -0.588454 -0.203813 -0.211182 -0.211185 -0.655481 -0.650241 -0.650245 -0.102417 0.206002 0.206003 0.203926 0.193629 0.193633 0.203924 0.199941 0.225830 0.225831 0.196807 0.229110 0.230708 0.196806 0.230706 0.229112 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Si O O O C C C C C C 1.180546 -0.593456 -0.588456 -0.588454 0.208191 0.186373 0.186372 -0.003880 0.006384 0.006379 0.00000 -2.70313321e-05 4.03125016e-01 1.99929232e-01 1.13179952e+02 3.48617639e-04 1.02102381e+02 1.31155874e-04 -1.59781021e+00 8.35043638e+01 -23.2356 -14.8970 -10.4010 -8.1414 0.0009 0.0013 0.0021 13.2570 21.4815 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 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 -18.4649 -10.0717 21.4181 27.5110 36.6524 63.2212 67.0585 118.1197 146.1158 223.8748 240.2669 240.9755 261.2872 267.2165 275.5700 369.5529 397.3917 437.5560 621.2094 672.8930 686.6137 770.0451 801.7151 805.4479 806.5475 821.4851 935.0798 948.3703 950.0283 1057.1749 1063.5973 1081.2592 1102.4649 1102.9986 1104.4749 1134.4774 1135.6666 1136.8730 1259.5630 1263.8234 1264.7852 1360.2006 1362.3454 1365.6821 1391.8419 1392.2926 1392.8335 1455.1454 1455.3147 1456.7187 1474.8905 1475.0306 1476.6539 1488.7089 1489.2968 1492.0784 2145.2056 2941.3208 2942.1287 2960.2941 2990.3896 2991.3519 2991.5711 2998.5099 2998.8954 3014.8562 3087.5985 3088.5718 3088.7688 3102.4753 3105.1650 3105.2762 2.3755 2.4807 3.1138 1.8372 1.9932 3.3269 3.1158 4.4320 3.7155 1.4934 1.1626 1.1528 4.9232 2.4696 3.5041 3.1598 3.3471 6.7706 5.0388 2.3380 3.0695 1.5567 1.0895 1.0898 1.0962 1.2663 2.4277 2.5582 2.7637 4.4864 4.8144 5.0951 2.1650 2.1377 2.1442 1.4727 1.4651 1.4841 1.1304 1.1312 1.1276 1.2504 1.2503 1.2491 1.2585 1.2554 1.2579 1.0411 1.0411 1.0413 1.0502 1.0515 1.0470 1.0764 1.0775 1.0811 1.0426 1.0571 1.0574 1.0559 1.0362 1.0365 1.0366 1.1054 1.1053 1.1075 1.0985 1.0983 1.0983 1.1015 1.1014 1.1014 0.0005 0.0001 0.0008 0.0008 0.0016 0.0078 0.0083 0.0364 0.0467 0.0441 0.0395 0.0394 0.1980 0.1039 0.1568 0.2543 0.3114 0.7637 1.1457 0.6237 0.8526 0.5439 0.4126 0.4166 0.4201 0.5035 1.2507 1.3556 1.4697 2.9542 3.2089 3.5097 1.5504 1.5323 1.5411 1.1168 1.1133 1.1301 1.0566 1.0645 1.0627 1.3630 1.3672 1.3726 1.4364 1.4338 1.4378 1.2988 1.2992 1.3019 1.3460 1.3479 1.3451 1.4056 1.4080 1.4181 2.8268 5.3884 5.3926 5.4520 5.4596 5.4644 5.4658 5.8558 5.8565 5.9310 6.1699 6.1729 6.1735 6.2466 6.2570 6.2575 0.0773 0.0366 0.6010 0.1490 5.1985 3.5090 2.2792 10.9023 5.3975 3.4258 0.4555 0.0008 13.9640 19.0988 4.7145 4.2642 0.1228 36.4381 19.4847 1.7829 30.2614 179.7348 2.8966 6.6231 9.9419 210.7191 17.2455 85.9556 225.3174 538.4094 275.2415 7.4866 8.8049 4.4524 7.0310 8.4301 3.6962 8.1702 1.1521 0.3233 0.7521 9.2997 28.5776 0.0929 19.9595 29.5550 39.1437 0.1117 21.5799 10.3603 10.4249 1.9968 2.6399 17.6584 0.0000 0.0888 127.5325 47.7301 78.9706 47.0582 32.2578 37.4634 11.7431 6.9980 78.5703 37.2994 37.6423 50.0696 24.6571 41.6507 3.6326 73.0966 14 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.00 0.00 0.09 0.00 0.00 -0.05 -0.09 0.06 -0.05 0.09 -0.06 0.21 0.00 0.00 -0.03 0.07 -0.06 -0.03 -0.07 0.05 -0.03 0.00 0.00 -0.01 0.05 0.00 -0.01 -0.05 0.00 -0.16 0.00 0.00 0.35 0.11 0.17 0.35 -0.10 -0.17 -0.13 0.08 -0.19 0.06 0.20 -0.04 0.06 -0.20 0.04 -0.13 -0.08 0.19 0.08 0.00 0.00 -0.18 -0.09 -0.18 -0.18 0.09 0.18 0.01 0.17 -0.09 0.10 0.05 0.14 -0.11 -0.08 -0.02 0.01 -0.17 0.09 -0.11 0.07 0.02 0.10 -0.05 -0.14 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.04 0.00 -0.02 -0.04 0.00 0.00 -0.03 0.09 -0.02 -0.03 -0.09 0.02 0.29 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