Gaussian 09 GINC-KIMIK2075 CBGUSER 000033107 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s3s5;s2;s5s7;s1s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15426.inp" -scrdir="/scratch/" chk=000033107.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 4 4 5 5 5 6 7 7 8 9 10 10 10 11 11 11 3 9 3 4 7 6 9 10 6 8 11 12 8 13 14 15 16 17 18 19 20 21 1.3628 1.3585 1.3912 1.4198 1.4058 1.3937 1.3757 1.4749 1.3981 1.3972 1.4938 1.084 1.4017 1.0858 1.0878 1.0806 1.0949 1.0948 1.095 1.0953 1.0954 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 4 1 1 2 2 2 9 6 6 8 3 3 5 2 2 8 5 5 7 1 1 4 4 4 4 16 16 17 5 5 5 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 4 7 7 2 6 6 9 10 10 8 11 11 5 12 12 8 13 13 7 14 14 4 15 15 16 17 18 17 18 18 19 20 21 20 21 21 106.8754 105.7722 118.5379 135.6899 110.228 125.6658 124.1062 106.3724 127.1889 126.4386 121.249 119.3117 119.4393 116.39 121.3111 122.2988 118.6696 121.1825 120.1478 121.0473 120.2396 118.713 110.752 115.4296 133.8184 110.5734 110.57 111.5542 108.3034 107.8569 107.8597 110.9442 111.3586 110.0386 107.0037 108.8475 108.5488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 3 3 4 4 7 7 3 3 7 7 3 3 4 4 1 1 2 2 2 2 10 10 2 2 2 9 9 9 8 8 11 11 6 6 11 11 6 6 6 8 8 8 2 2 13 13 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 3 3 9 9 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 8 2 6 4 15 1 6 1 6 9 10 9 10 8 13 8 13 5 12 5 12 1 15 1 15 16 17 18 16 17 18 3 12 3 12 7 14 7 14 19 20 21 19 20 21 5 14 5 14 0.0013 -179.9934 0.0046 -179.9794 -0.0063 179.9884 179.9903 -0.015 0.0087 179.9665 -179.987 -0.0293 -0.0093 179.98 179.986 -0.0247 -179.9915 0.0984 0.0146 -179.8955 -0.0084 179.9716 -179.9665 0.0134 -60.0201 59.9233 179.9522 119.9295 -120.1272 -0.0982 0.01 179.9191 179.9556 -0.1352 -0.0341 -179.9089 -179.9797 0.1455 -143.759 -24.6881 95.724 36.1876 155.2585 -84.3294 0.0332 179.9099 -179.9562 -0.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3575 LenP2D= 12884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.97D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.01068 0.01654 0.01707 0.01998 0.02039 0.02094 0.02098 0.02137 0.02149 0.02175 0.02370 0.02432 0.02608 0.07206 0.07304 0.07340 0.07403 0.11786 0.15035 0.15821 0.15998 0.16004 0.16022 0.16035 0.16160 0.16277 0.16661 0.20830 0.21874 0.22855 0.23538 0.24855 0.25258 0.27608 0.31661 0.33456 0.34196 0.34237 0.34255 0.34262 0.34335 0.35002 0.35229 0.35400 0.35558 0.36234 0.36615 0.37942 0.40742 0.41838 0.42100 0.44121 0.46353 0.47645 0.48221 0.58607 RFO step: Lambda=-1.98366618D-09. 1 2 0.00021431 0.00000006 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.66709 2.68774 2.68893 2.76267 2.68020 2.65026 2.60828 2.84355 2.67636 2.70512 2.87226 2.06777 2.66222 2.07013 2.07305 2.05421 2.09095 2.09095 2.08494 2.09086 2.08518 2.09083 1.83645 1.86462 2.06289 2.35568 1.91730 2.19833 2.16756 1.84754 2.21027 2.22538 2.08542 2.10630 2.09147 2.04664 2.11666 2.11989 2.06858 2.11138 2.10323 2.13528 2.06532 2.08258 1.95887 2.00573 2.31859 1.94052 1.94018 1.94739 1.87109 1.88068 1.88070 1.94212 1.94799 1.94202 1.87987 1.86846 1.87983 0.00019 -3.14111 -0.00013 -3.14157 -0.00019 3.14112 -3.14159 -0.00028 0.00011 -3.14079 3.14146 0.00056 0.00013 -3.14159 -3.14120 0.00027 3.14146 0.00000 0.00019 -3.14127 0.00001 3.14143 3.14090 -0.00087 -1.04134 1.04180 -3.14146 2.10110 -2.09895 0.00097 0.00004 3.14150 -3.14144 0.00002 -0.00018 -3.14148 3.14130 0.00000 -2.09862 0.00199 2.10247 1.04309 -3.13949 -1.03901 0.00009 3.14139 -3.14138 -0.00008 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00009 0.00002 -0.00005 -0.00002 -0.00002 0.00001 0.00010 0.00005 0.00006 0.00002 0.00002 -0.00001 0.00006 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00012 -0.00003 -0.00007 0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00004 0.00001 -0.00001 0.00008 0.00006 0.00001 0.00000 -0.00005 -0.00006 -0.00056 -0.00055 -0.00057 -0.00050 -0.00049 -0.00050 -0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00002 -0.00012 -0.00012 -0.00012 -0.00014 -0.00014 -0.00014 0.00000 0.00003 0.00000 0.00003 -0.00005 -0.00002 -0.00005 -0.00002 -0.00016 -0.00012 -0.00011 -0.00016 -0.00012 -0.00012 0.00006 0.00003 0.00002 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00003 -0.00001 -0.00005 -0.00006 0.00013 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00012 0.00006 0.00009 0.00003 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00015 -0.00002 -0.00010 0.00004 -0.00011 -0.00011 -0.00010 -0.00018 -0.00018 -0.00017 0.00002 0.00002 0.00008 0.00009 -0.00003 -0.00002 -0.00010 -0.00008 -0.00072 -0.00067 -0.00068 -0.00066 -0.00061 -0.00062 0.00003 0.00001 0.00002 0.00001 2.66712 2.68770 2.68892 2.76266 2.68022 2.65027 2.60829 2.84355 2.67635 2.70512 2.87226 2.06776 2.66222 2.07013 2.07305 2.05421 2.09095 2.09095 2.08494 2.09085 2.08518 2.09084 1.83645 1.86463 2.06288 2.35568 1.91728 2.19832 2.16759 1.84753 2.21026 2.22539 2.08542 2.10632 2.09145 2.04662 2.11667 2.11989 2.06857 2.11139 2.10322 2.13529 2.06533 2.08256 1.95888 2.00573 2.31857 1.94052 1.94019 1.94739 1.87109 1.88067 1.88070 1.94213 1.94801 1.94200 1.87990 1.86843 1.87982 0.00014 -3.14117 0.00000 -3.14155 -0.00023 3.14109 3.14158 -0.00029 0.00022 -3.14073 3.14155 0.00059 0.00012 -3.14159 -3.14118 0.00030 3.14147 0.00001 0.00019 -3.14127 -0.00014 3.14140 3.14080 -0.00083 -1.04145 1.04170 -3.14157 2.10092 -2.09912 0.00080 0.00006 3.14152 -3.14136 0.00011 -0.00021 -3.14150 3.14120 -0.00009 -2.09934 0.00132 2.10179 1.04243 -3.14010 -1.03963 0.00012 3.14140 -3.14136 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001009 0.000214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.292786e-09 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 1 1 2 2 2 3 4 4 5 5 5 6 7 7 8 9 10 10 10 11 11 11 3 9 3 4 7 6 9 10 6 8 11 12 8 13 14 15 16 17 18 19 20 21 1.4114 1.4223 1.4229 1.4619 1.4183 1.4025 1.3802 1.5047 1.4163 1.4315 1.5199 1.0942 1.4088 1.0955 1.097 1.087 1.1065 1.1065 1.1033 1.1064 1.1034 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 4 1 1 2 2 2 9 6 6 8 3 3 5 2 2 8 5 5 7 1 1 4 4 4 4 16 16 17 5 5 5 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 4 7 7 2 6 6 9 10 10 8 11 11 5 12 12 8 13 13 7 14 14 4 15 15 16 17 18 17 18 18 19 20 21 20 21 21 105.2208 106.8348 118.1949 134.9703 109.8529 125.9549 124.1922 105.8563 126.6391 127.5046 119.4857 120.6818 119.8325 117.2637 121.2758 121.4605 118.5208 120.9732 120.506 122.3427 118.334 119.3233 112.2352 114.9197 132.8452 111.1839 111.1642 111.577 107.2054 107.7549 107.7564 111.2753 111.6115 111.2694 107.7088 107.0546 107.7064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 3 3 4 4 7 7 3 3 7 7 3 3 4 4 1 1 2 2 2 2 10 10 2 2 2 9 9 9 8 8 11 11 6 6 11 11 6 6 6 8 8 8 2 2 13 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 3 3 9 9 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 2 6 4 15 1 6 1 6 9 10 9 10 8 13 8 13 5 12 5 12 1 15 1 15 16 17 18 16 17 18 3 12 3 12 7 14 7 14 19 20 21 19 20 21 5 14 5 0.0111 -179.9726 -0.0072 -179.999 -0.011 179.9731 180.0002 -0.0158 0.0062 -179.954 179.9924 0.0322 0.0072 -179.9998 -179.9778 0.0153 179.9923 0.0 0.0108 -179.9814 0.0006 179.9904 179.9603 -0.0498 -59.6642 59.691 -179.9924 120.3841 -120.2608 0.0558 0.0023 179.9945 -179.991 0.0012 -0.0103 -179.9936 179.9831 -0.0002 -120.2419 0.1139 120.4625 59.7648 -179.8795 -59.5308 0.0053 179.9885 -179.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s3s5;s2;s5s7;s1s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259121 0.000000 1.362782 1.391192 0.000000 2.250003 1.419778 2.241639 0.000000 3.669062 2.796994 2.372599 4.178867 0.000000 2.452396 2.460097 1.393668 3.591396 1.398127 0.000000 3.569344 1.405841 2.404272 2.617000 2.436620 2.845443 0.000000 4.096520 2.414918 2.742943 3.809190 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13224 0.85939 0.95105 0.86277 1.01389 1.22318 1.24016 0.13077 0.33992 0.44704 1.17421 0.81384 0.75203 0.42533 0.92489 0.92922 0.82495 -0.07892 -0.10049 0.22221 1.17430 0.81378 0.77315 0.27021 0.89643 0.84971 0.85166 -0.06200 0.01668 0.19985 1.17425 0.81397 0.75093 0.32804 0.91030 0.91324 0.81986 -0.14475 -0.09226 0.23435 1.17436 0.81404 0.75914 0.34605 0.91178 0.92311 0.76743 -0.14490 -0.27741 0.21123 1.17428 0.81404 0.74527 0.55456 0.91247 0.94759 0.79788 0.15548 0.20264 0.24595 1.17434 0.81401 0.74911 0.54499 0.92316 0.93782 0.76658 0.08192 0.15778 0.24972 1.17434 0.81405 0.74965 0.53739 0.92544 0.92876 0.78277 0.13721 0.10889 0.25335 1.17435 0.81403 0.76593 0.50713 0.81431 0.91176 0.86047 0.14605 0.11098 0.24249 1.17413 0.81432 0.72403 0.70163 0.91277 0.91487 0.93506 0.20382 0.20961 0.21731 1.17415 0.81429 0.72556 0.71774 0.88455 0.93856 0.93107 0.14921 0.24614 0.23201 0.51709 0.22253 0.52029 0.23763 0.51986 0.24466 0.51612 0.21283 0.51234 0.25368 0.51236 0.25380 0.51390 0.25505 0.51379 0.26185 0.51459 0.26059 0.51233 0.25071 -0.1597 -1.0747 0.0432 1.0874 -53.8281 -61.9599 -68.0025 0.9160 0.1002 -0.0032 7.4354 -0.6964 -6.7390 0.9160 0.1002 -0.0032 -13.4785 -1.7379 0.8205 1.0653 7.7237 0.0945 -1.5511 3.0701 -0.6117 0.0746 -1677.6219 -556.6964 -85.6799 -54.8426 -0.4077 -18.5771 -0.5498 3.2533 0.1953 -360.6398 -320.1026 -114.2459 0.6479 -2.5914 -2.4339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s3s5;s2;s5s7;s1s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319629 0.000000 1.411362 1.422920 0.000000 2.326734 1.461943 2.316657 0.000000 3.749750 2.852049 2.406755 4.277732 0.000000 2.506633 2.496900 1.402458 3.672956 1.416271 0.000000 3.641483 1.418301 2.437889 2.660765 2.488287 2.882573 0.000000 4.163954 2.429883 2.763304 3.863024 1.431486 2.459826 1.408784 0.000000 1.422290 2.268259 2.251417 1.380243 4.618085 3.618172 3.675313 4.616378 0.000000 3.786310 2.650876 3.779649 1.504742 5.475823 5.081722 3.368486 4.751832 2.588102 0.000000 5.054212 4.371511 3.815133 5.795529 1.519936 2.552036 3.865868 2.554231 6.062693 6.986227 0.000000 2.806871 3.483552 2.181189 4.490078 2.195619 1.094215 3.976633 3.463598 4.139995 5.960837 2.788103 0.000000 4.512578 2.193356 3.443311 3.016780 3.477517 3.977921 1.095467 2.179804 4.260327 3.213093 4.733882 5.072040 0.000000 5.260541 3.425343 3.860160 4.801047 2.177889 3.442600 2.168372 1.097011 5.662404 5.501913 2.731154 4.359909 2.502154 0.000000 2.123076 3.346564 3.252382 2.264357 5.651384 4.558590 4.742818 5.702745 1.087043 3.061391 7.061467 4.928606 5.260209 6.749151 0.000000 4.391632 2.988292 4.214671 2.166071 5.646260 5.417682 3.408908 4.782690 3.307664 1.106481 7.116037 6.348901 3.057637 5.414402 3.819160 0.000000 4.390662 2.988148 4.213955 2.165827 5.645672 5.416814 3.409240 4.782642 3.306804 1.106485 7.115284 6.347763 3.058665 5.414515 3.818238 1.781264 0.000000 4.134200 3.546912 4.465011 2.168546 6.398854 5.838392 4.428472 5.787468 2.751674 1.103301 7.918422 6.614099 4.316370 6.580250 2.810456 1.784970 1.784990 0.000000 5.720561 4.873722 4.459000 6.303774 2.180554 3.286752 4.211716 2.872468 6.661464 7.409493 1.106433 3.557738 4.961060 2.784570 7.673500 7.378765 7.590098 8.374079 0.000000 5.087743 4.905206 4.050441 6.242582 2.182472 2.655983 4.668523 3.479037 6.272572 7.556081 1.103431 2.431961 5.626932 3.805352 7.187467 7.762701 7.761218 8.406857 1.784512 0.000000 5.721690 4.873334 4.459704 6.303433 2.180470 3.287947 4.210339 2.870800 6.661895 7.408355 1.106420 3.559803 4.959099 2.781653 7.674130 7.588937 7.376726 8.373252 1.779445 1.784474 0.000000 2.5175661 0.7910863 0.6065563 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3568 LenP2D= 12802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.47D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.453793412444 -461.504858152776 -0.051064740332 -461.605120341025 -0.100262188249 -461.281225778052 0.323894562972 -461.622282850216 -0.341057072163 -461.657249212924 -0.034966362708 -461.658044447850 -0.000795234927 -461.658080878945 -0.000036431095 -461.658089538380 -0.000008659434 -461.658089286314 0.000000252065 -461.658089189530 0.000000096785 -461.658089437889 -0.000000248360 -461.658089474742 -0.000000036852 -461.658089486730 -0.000000011988 -461.658089487156 -0.000000000426 -461.658089487154 0.000000000003 -461.658089487166 -0.000000000013 -461.658089487 17 4.601682315360e+02 -2.218305180486e+03 7.245626941500e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.28201646e-02 -4.22826812e-01 1.69896219e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014315079 0.047647079 -0.000049459 0.008178142 -0.018270516 -0.000033537 0.032735699 0.008174985 0.000721416 -0.025214529 0.002310383 -0.000180508 0.013233279 0.013646037 -0.002495450 -0.007026568 0.002687028 0.000092039 0.001049073 -0.007863671 0.000612291 -0.014732313 -0.017274718 0.000386822 -0.029316226 -0.012969948 -0.000021693 -0.007163122 -0.005156683 0.000002360 0.007164394 0.001894048 -0.003078904 0.003121663 0.005910211 -0.000417804 -0.002953059 -0.006063216 -0.000123940 0.005067094 -0.003079218 -0.000393204 -0.005121492 -0.000096721 0.000018354 -0.000759399 -0.006491415 -0.004828832 -0.000762400 -0.006516958 0.004831374 -0.005273729 0.001188896 0.000007132 0.004515789 -0.004840845 -0.000982990 0.002482315 0.005461579 -0.000044970 0.006460308 -0.000296336 0.005979505 0.047647079 0.010765125 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.668793843044 -461.668818776700 -0.000024933655 -461.668806021340 0.000012755359 -461.668806139507 -0.000000118167 -461.668806140456 -0.000000000949 -461.668806209303 -0.000000068847 -461.668806216816 -0.000000007512 -461.668806216910 -0.000000000094 -461.668806216954 -0.000000000043 -461.668806216954 -0.000000000001 -461.668806217 10 4.593416171785e+02 -2.196533432849e+03 7.142213508406e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.816750 -9.954175 -9.948432 -9.916747 -9.916040 -9.909796 -9.908059 -9.905715 -9.900447 -9.900224 -9.891496 -1.003614 -0.779256 -0.739173 -0.689546 -0.675032 -0.635890 -0.615708 -0.561924 -0.523666 -0.508923 -0.449142 -0.439923 -0.416000 -0.396554 -0.394692 -0.382723 -0.370701 -0.363931 -0.361438 -0.341004 -0.334431 -0.321306 -0.313978 -0.296957 -0.289996 -0.247137 -0.209465 -0.190121 -0.048080 -0.024581 0.016651 0.064870 0.091522 0.099239 0.110545 0.111050 0.126841 0.131035 0.140243 0.151650 0.157745 0.162137 0.169920 0.175438 0.181957 0.182188 0.203497 0.233312 0.240143 0.244608 0.251167 0.258427 0.264520 0.279050 0.296023 0.319091 0.326500 0.330822 0.337036 0.361203 0.362132 0.367617 0.375323 0.382717 0.391370 0.400351 0.402907 0.420767 0.427552 0.431981 0.454719 0.462980 0.477305 0.481892 0.529304 0.539996 0.546000 0.605594 0.623896 0.629957 0.680103 0.704789 0.754983 0.770511 0.790824 0.796363 0.846506 0.890520 0.904924 0.919079 0.953949 0.978680 1.002402 1.025647 1.059633 1.062541 1.069400 1.080844 1.090814 1.112228 1.165202 1.175417 1.260001 1.280731 1.309002 1.326686 1.421842 1.759566 22.292746 22.495710 22.542632 22.579041 22.600914 22.631588 22.648433 22.714194 22.731443 22.793133 41.530138 29.116101 15.953388 15.955574 15.957157 15.954947 15.952313 15.955140 15.954150 15.955360 15.956463 15.956120 2.482477 1.575237 1.629236 1.576039 1.679779 1.499070 1.600856 1.559265 1.552145 1.445195 1.426661 1.474586 1.341910 1.212452 1.266941 1.282055 0.929030 1.292730 1.198680 1.482314 1.272104 1.822027 1.423048 1.261722 1.731871 1.206363 1.415103 1.365197 1.496003 1.618472 1.599661 1.711394 1.300563 1.152090 1.428401 1.734813 1.215281 1.044613 1.036215 1.158589 1.294141 1.302432 1.445940 0.943348 1.867691 0.900170 1.038153 1.094541 1.356051 1.637990 1.467014 1.105252 1.037714 1.216400 1.338892 2.293587 1.342201 1.557187 2.128490 1.448564 1.303617 1.992641 1.519975 1.994360 1.706799 2.169608 2.069233 2.539107 1.522653 2.560582 1.487999 2.312134 1.975008 1.469390 2.241746 1.525964 1.920032 2.668026 2.375439 3.231630 3.110874 2.468232 2.684984 2.041233 2.183063 2.380660 2.570751 3.054487 3.046792 2.960051 2.882276 3.017199 2.950405 2.936853 2.529196 2.803252 2.531440 2.699054 2.613335 2.817628 2.969318 2.590622 2.552485 2.746559 2.776944 2.746505 2.878842 5.402151 57.409780 57.404812 57.413451 57.410012 57.402912 57.395239 57.386186 57.398273 57.390532 57.382160 105.842802 4.593416171785D+02 PT1245.500S Tue May 2 22:30:51 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C H H H H H H H H H H -0.200415 0.112729 0.216230 0.292069 0.515181 -0.550150 -0.399440 -0.411862 -0.347509 -0.807548 -0.813271 0.260386 0.242082 0.235480 0.271043 0.233982 0.233837 0.231047 0.224352 0.224822 0.236954 0.00000 -9.90980 -9.90806 -9.90571 -9.90045 -9.90022 -9.89150 -1.00361 -0.77926 -0.73917 -0.68955 -0.67503 -0.63589 -0.61571 -0.56192 -0.52367 -0.50892 -0.44914 -0.43992 -0.41600 -0.39655 -0.39469 -0.38272 -0.37070 -0.36393 -0.36144 -0.34100 -0.33443 -0.32131 -0.31398 -0.29696 -0.29000 -0.24714 -0.20946 -0.19012 -0.04808 -0.02458 0.01665 0.06487 0.09152 0.09924 0.11054 0.11105 0.12684 0.13104 0.14024 0.15165 0.15775 0.16214 0.16992 0.17544 0.18196 0.18219 0.20350 0.23331 0.24014 0.24461 0.25117 0.25843 0.26452 0.27905 0.29602 0.31909 0.32650 0.33082 0.33704 0.36120 0.36213 0.36762 0.37532 0.38272 0.39137 0.40035 0.40291 0.42077 0.42755 0.43198 0.45472 0.46298 0.47730 0.48189 0.52930 0.54000 0.54600 0.60559 0.62390 0.62996 0.68010 0.70479 0.75498 0.77051 0.79082 0.79636 0.84651 0.89052 0.90492 0.91908 0.95395 0.97868 1.00240 1.02565 1.05963 1.06254 1.06940 1.08084 1.09081 1.11223 1.16520 1.17542 1.26000 1.28073 1.30900 1.32669 1.42184 1.75957 22.29275 22.49571 22.54263 22.57904 22.60091 22.63159 22.64843 22.71419 22.73144 22.79313 41.53014 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 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 -18.81675 -9.95418 -9.94843 -9.91675 -9.91604 -9.90980 -9.90806 -9.90571 -9.90045 -9.90022 -9.89150 -1.00361 -0.77926 -0.73917 -0.68955 -0.67503 -0.63589 -0.61571 -0.56192 -0.52367 -0.50892 -0.44914 -0.43992 -0.41600 -0.39655 -0.39469 -0.38272 -0.37070 -0.36393 -0.36144 -0.34100 -0.33443 -0.32131 -0.31398 -0.29696 -0.29000 -0.24714 -0.20946 -0.19012 -0.04808 -0.02458 0.01665 0.06487 0.09152 0.09924 0.11054 0.11105 0.12684 0.13104 0.14024 0.15165 0.15775 0.16214 0.16992 0.17544 0.18196 0.18219 0.20350 0.23331 0.24014 0.24461 0.25117 0.25843 0.26452 0.27905 0.29602 0.31909 0.32650 0.33082 0.33704 0.36120 0.36213 0.36762 0.37532 0.38272 0.39137 0.40035 0.40291 0.42077 0.42755 0.43198 0.45472 0.46298 0.47730 0.48189 0.52930 0.54000 0.54600 0.60559 0.62390 0.62996 0.68010 0.70479 0.75498 0.77051 0.79082 0.79636 0.84651 0.89052 0.90492 0.91908 0.95395 0.97868 1.00240 1.02565 1.05963 1.06254 1.06940 1.08084 1.09081 1.11223 1.16520 1.17542 1.26000 1.28073 1.30900 1.32669 1.42184 1.75957 22.29275 22.49571 22.54263 22.57904 22.60091 22.63159 22.64843 22.71419 22.73144 22.79313 41.53014 0.58055 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12055 0.03008 0.03075 -0.00503 -0.01878 -0.02667 -0.01316 0.01132 0.01449 0.01987 0.01844 -0.00817 0.01995 0.00002 -0.00856 0.00192 -0.00001 -0.01627 0.00002 0.01439 0.00540 -0.02463 0.00999 -0.00001 -0.02240 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.05190 0.01929 0.02262 -0.03029 -0.00098 -0.01395 0.01297 -0.00226 -0.00253 0.00075 -0.00419 0.00406 0.00003 0.00860 0.00010 -0.01740 0.00343 -0.00002 -0.00083 0.00000 -0.00585 -0.00671 -0.00469 -0.00001 -0.00492 0.00010 -0.01158 0.00282 0.00558 -0.00016 0.00372 -0.00003 -0.00278 -0.00865 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13240 0.85927 0.95684 0.89642 0.98511 1.18628 1.24438 0.17210 0.35129 0.46107 1.17429 0.81390 0.74946 0.47426 0.90534 0.91503 0.81388 -0.08359 -0.11544 0.23054 1.17439 0.81383 0.77045 0.32748 0.88300 0.82978 0.83990 -0.06514 0.00764 0.20679 1.17433 0.81403 0.74985 0.36325 0.89283 0.90454 0.80887 -0.13809 -0.10232 0.23297 1.17443 0.81408 0.75743 0.38821 0.89738 0.90783 0.76013 -0.13115 -0.26362 0.21461 1.17432 0.81407 0.74608 0.56173 0.90361 0.94103 0.79340 0.16296 0.19251 0.25359 1.17437 0.81403 0.74866 0.55562 0.91711 0.93151 0.76600 0.08331 0.15082 0.25255 1.17438 0.81408 0.74901 0.55316 0.91875 0.91689 0.77779 0.10575 0.09646 0.25711 1.17445 0.81405 0.76539 0.53014 0.79802 0.89633 0.85058 0.14342 0.10309 0.25129 1.17418 0.81435 0.72199 0.72137 0.90378 0.90196 0.92966 0.20412 0.20919 0.22022 1.17420 0.81432 0.72335 0.73389 0.87190 0.93343 0.92452 0.15007 0.25660 0.22780 0.51243 0.23360 0.51552 0.24756 0.51591 0.25839 0.51249 0.21880 0.50750 0.25865 0.50750 0.25862 0.51009 0.25963 0.50793 0.26182 0.51150 0.26337 0.50795 0.26188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C H H H H H H H H H H -0.245151 0.122331 0.211859 0.299746 0.480653 -0.543293 -0.393988 -0.363375 -0.326761 -0.800825 -0.810077 0.253971 0.236914 0.225705 0.268711 0.233854 0.233882 0.230287 0.230248 0.225131 0.230179 0.00000 -5.82188946e-02 -5.52686999e-01 1.77893566e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1480 -1.4048 0.0452 1.4133 -52.2264 -62.3163 -68.7062 1.4907 0.0147 -0.1826 8.8566 -1.2334 -7.6232 1.4907 0.0147 -0.1826 -12.5511 -5.5556 1.6287 1.2528 5.7546 0.2412 -1.2822 1.4809 0.8165 -0.0752 -1709.4077 -577.4099 -87.7768 -55.3243 -0.8096 -14.6767 7.0127 -2.8950 8.3207 -372.0616 -333.7412 -118.4504 0.9930 -0.8042 -5.3852 0 -461.6688062 5.734E-9 6.503E-6 6.5846416,-0.916974,-5.6676676,1.108287,0.0109495,-0.1357425 C01 [X(C10H10O1)] -0.0582189 -0.552687 0.0177894 @ -0.000017437 0.000002925 0.000010402 -0.000008778 0.000013224 -0.000004677 0.000007832 -0.000017964 0.000002897 -0.000001954 -0.000000760 0.000010243 -0.000004312 0.000014258 -0.000002472 0.000010279 -0.000002998 0.000001941 0.000004660 -0.000006408 -0.000002589 -0.000002117 -0.000005628 -0.000001292 0.000016563 0.000012859 -0.000014004 0.000001062 0.000002829 0.000002376 -0.000001777 -0.000001390 -0.000004060 0.000002359 -0.000002697 0.000001594 -0.000002691 0.000000171 -0.000001885 -0.000003649 -0.000004004 -0.000002460 0.000002020 0.000003826 0.000001828 -0.000002873 0.000006546 -0.000002271 -0.000001920 0.000001492 -0.000002012 -0.000001078 0.000004737 0.000001059 -0.000000011 -0.000006236 0.000001685 0.000001987 -0.000006372 0.000002301 0.000001836 -0.000008411 0.000001396 136.1064 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s3s5;s2;s5s7;s1s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000033107 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s3s5;s2;s5s7;s1s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31998.inp" -scrdir="/scratch/" chk=000033107-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000019 0.005275 0.001164 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.267752e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 561.3016422488 130 304 130 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s3s5;s2;s5s7;s1s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319630 0.000000 1.411363 1.422920 0.000000 2.326734 1.461943 2.316658 0.000000 3.749750 2.852048 2.406754 4.277731 0.000000 2.506633 2.496901 1.402459 3.672957 1.416271 0.000000 3.641483 1.418301 2.437889 2.660766 2.488287 2.882573 0.000000 4.163955 2.429883 2.763304 3.863024 1.431486 2.459827 1.408784 0.000000 1.422289 2.268259 2.251417 1.380243 4.618085 3.618172 3.675313 4.616378 0.000000 3.786310 2.650876 3.779649 1.504742 5.475822 5.081722 3.368486 4.751831 2.588102 0.000000 5.054213 4.371511 3.815133 5.795530 1.519937 2.552036 3.865868 2.554231 6.062693 6.986227 0.000000 2.806871 3.483552 2.181189 4.490078 2.195619 1.094214 3.976633 3.463597 4.139995 5.960836 2.788103 0.000000 4.512578 2.193356 3.443311 3.016779 3.477517 3.977922 1.095467 2.179804 4.260327 3.213092 4.733883 5.072040 0.000000 5.260541 3.425343 3.860159 4.801047 2.177889 3.442601 2.168372 1.097011 5.662404 5.501912 2.731155 4.359910 2.502154 0.000000 2.123076 3.346564 3.252382 2.264357 5.651384 4.558591 4.742818 5.702745 1.087043 3.061390 7.061467 4.928606 5.260209 6.749151 0.000000 4.391633 2.988293 4.214672 2.166071 5.646260 5.417684 3.408909 4.782690 3.307665 1.106481 7.116038 6.348901 3.057637 5.414402 3.819161 0.000000 4.390662 2.988148 4.213954 2.165827 5.645671 5.416814 3.409240 4.782641 3.306804 1.106485 7.115284 6.347762 3.058664 5.414514 3.818237 1.781264 0.000000 4.134201 3.546913 4.465011 2.168546 6.398854 5.838393 4.428472 5.787468 2.751674 1.103302 7.918423 6.614099 4.316370 6.580250 2.810456 1.784970 1.784990 0.000000 5.720561 4.873722 4.459000 6.303774 2.180554 3.286752 4.211715 2.872468 6.661464 7.409492 1.106433 3.557738 4.961060 2.784571 7.673500 7.378765 7.590097 8.374079 0.000000 5.087744 4.905207 4.050441 6.242583 2.182473 2.655983 4.668523 3.479037 6.272572 7.556081 1.103430 2.431962 5.626932 3.805353 7.187468 7.762702 7.761218 8.406857 1.784512 0.000000 5.721691 4.873334 4.459704 6.303433 2.180470 3.287947 4.210339 2.870800 6.661895 7.408355 1.106420 3.559803 4.959100 2.781653 7.674131 7.588938 7.376726 8.373252 1.779445 1.784474 0.000000 C10H10O 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 0 136.1064 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s3s5;s2;s5s7;s1s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.5175660 0.7910863 0.6065563 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= 3741 NPrTT= 19176 LenC2= 3568 LenP2D= 12802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.47D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.485515805024 -461.530046063235 -0.044530258211 -461.617025494589 -0.086979431354 -461.334150974845 0.282874519744 -461.639045488397 -0.304894513552 -461.668495549904 -0.029450061507 -461.668780709094 -0.000285159190 -461.668789632893 -0.000008923799 -461.668792000374 -0.000002367481 -461.668812441726 -0.000020441352 -461.668812476171 -0.000000034446 -461.668812593380 -0.000000117209 -461.668812670093 -0.000000076713 -461.668812682085 -0.000000011992 -461.668812682508 -0.000000000423 -461.668812682519 -0.000000000011 -461.668812682516 0.000000000003 -461.668812683 17 4.593415957514e+02 -2.196533390232e+03 7.142213395497e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.38D-15 1.52D-09 XBig12= 3.12D+02 9.52D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.38D-15 1.52D-09 XBig12= 8.23D+01 1.48D+00. 63 vectors produced by pass 2 Test12= 5.38D-15 1.52D-09 XBig12= 7.37D-01 1.18D-01. 63 vectors produced by pass 3 Test12= 5.38D-15 1.52D-09 XBig12= 2.74D-04 2.78D-03. 43 vectors produced by pass 4 Test12= 5.38D-15 1.52D-09 XBig12= 2.66D-08 1.83D-05. 6 vectors produced by pass 5 Test12= 5.38D-15 1.52D-09 XBig12= 1.23D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 5.38D-15 1.52D-09 XBig12= 5.25D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 303 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.370 -6.276 112.561 0.002 -0.006 54.240 278.594 -27.982 254.485 0.000 -0.023 82.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT592.700S Tue May 2 22:33:38 2017 -18.81675 -9.95417 -9.94843 -9.91675 -9.91604 -9.90980 -9.90806 -9.90572 -9.90045 -9.90022 -9.89150 -1.00361 -0.77926 -0.73917 -0.68955 -0.67503 -0.63589 -0.61571 -0.56192 -0.52367 -0.50893 -0.44914 -0.43992 -0.41600 -0.39655 -0.39469 -0.38272 -0.37070 -0.36393 -0.36144 -0.34100 -0.33443 -0.32131 -0.31398 -0.29696 -0.29000 -0.24714 -0.20946 -0.19012 -0.04808 -0.02458 0.01665 0.06487 0.09152 0.09924 0.11054 0.11105 0.12684 0.13103 0.14024 0.15165 0.15775 0.16214 0.16992 0.17544 0.18195 0.18220 0.20350 0.23331 0.24015 0.24461 0.25117 0.25842 0.26452 0.27904 0.29604 0.31909 0.32650 0.33082 0.33703 0.36120 0.36213 0.36762 0.37532 0.38271 0.39137 0.40035 0.40290 0.42077 0.42756 0.43198 0.45471 0.46297 0.47730 0.48189 0.52930 0.53999 0.54600 0.60560 0.62388 0.62995 0.68010 0.70479 0.75499 0.77051 0.79080 0.79637 0.84651 0.89052 0.90492 0.91908 0.95395 0.97868 1.00240 1.02566 1.05963 1.06254 1.06941 1.08084 1.09081 1.11222 1.16520 1.17542 1.26001 1.28073 1.30900 1.32668 1.42183 1.75955 22.29275 22.49571 22.54263 22.57904 22.60091 22.63159 22.64843 22.71420 22.73144 22.79313 41.53014 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 O C C C C C C C C C C H H H H H H H H H H -0.245152 0.122345 0.211807 0.299741 0.480558 -0.543267 -0.393915 -0.363353 -0.326795 -0.800815 -0.810014 0.253966 0.236914 0.225698 0.268719 0.233857 0.233885 0.230284 0.230241 0.225124 0.230172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.245152 0.122345 0.211807 0.299741 0.480558 -0.289302 -0.157001 -0.137656 -0.058076 -0.102789 -0.124476 0.00000 7.70810830e-02 5.50664220e-01 6.16430537e-04 1.57370127e+02 -6.27554147e+00 1.12560709e+02 1.82658732e-03 -6.01668702e-03 5.42403177e+01 0.0007 0.0009 0.0009 1.7476 7.3646 14.4842 53.9132 109.0662 137.9533 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 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