Gaussian 09 GINC-KIMIK2025 CBGUSER 000090353 EM64L-G09RevD.01 16-Jun-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 188.09329999999994 0 1 AuxInfo=1/0/N:14,11,13,9,6,10,7,8,12,4,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:24OOOO1O1C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s1;s1;s3s6;s7;s4s8s9;s6;s2s5s7;s2;s13;s9;s11;s11;s11;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15184.inp" -scrdir="/scratch/" chk=000090353.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 000090353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 6 6 7 7 8 9 9 11 11 11 13 13 13 14 14 14 6 7 12 13 8 24 10 12 8 11 9 12 10 10 15 16 17 18 14 19 20 21 22 23 1.3878 1.3777 1.3578 1.4314 1.3767 0.9729 1.2258 1.2223 1.344 1.4976 1.3371 1.4627 1.4852 1.4779 1.0834 1.0949 1.0949 1.0941 1.5138 1.0957 1.0958 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 8 1 1 8 1 1 9 3 3 6 7 7 10 4 4 8 6 6 6 16 16 17 2 2 5 2 2 2 14 14 19 13 13 13 21 21 22 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 13 24 8 11 11 9 12 12 6 10 10 10 15 15 8 9 9 16 17 18 17 18 18 5 7 7 14 19 20 19 20 20 21 22 23 22 23 23 118.7714 115.4624 107.4455 122.8811 113.0718 124.0472 124.5278 117.4232 118.049 122.7306 118.3712 118.8982 118.0648 124.2408 117.6943 121.9484 121.195 116.8566 110.0404 110.0389 112.8303 108.2888 107.751 107.7507 127.5157 108.7743 123.71 109.0134 109.4563 109.4539 109.7694 109.7668 109.3668 110.962 110.6018 110.5964 108.8454 108.8544 106.8669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 13 13 12 12 12 24 24 1 1 11 11 1 1 1 8 8 8 1 1 12 12 1 1 9 9 3 3 6 6 7 7 15 15 2 2 2 19 19 19 20 20 20 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 6 6 7 7 12 12 13 13 13 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 8 11 9 12 5 7 14 19 20 6 10 3 10 3 10 16 17 18 16 17 18 10 15 10 15 2 5 2 5 4 9 4 9 4 8 4 8 21 22 23 21 22 23 21 22 23 0.0429 -179.9486 -0.0345 -179.9929 -0.0024 -179.9677 -179.9996 -59.9235 59.929 179.9921 0.0116 -179.99 -0.0096 0.0006 179.981 59.62 -59.6288 179.9963 -120.3715 120.3797 0.0049 -0.0067 -179.9839 179.9514 -0.0258 -0.063 179.9701 179.9758 0.0089 0.0149 179.9503 -179.9663 -0.0309 179.9746 0.0387 -0.0466 -179.9825 -179.9907 -59.0899 59.1007 60.1266 -178.9726 -60.7819 -60.1125 60.7883 178.9789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4953 LenP2D= 16765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.00797 0.01052 0.01260 0.01277 0.01317 0.01670 0.01861 0.01959 0.01995 0.02070 0.02250 0.02364 0.02534 0.04693 0.05476 0.05646 0.05704 0.05835 0.07285 0.07409 0.10451 0.12791 0.13557 0.15142 0.16000 0.16000 0.16001 0.16030 0.16230 0.16667 0.20779 0.21993 0.23234 0.24378 0.25000 0.25000 0.25000 0.25216 0.25406 0.26269 0.28858 0.30319 0.31641 0.32648 0.33722 0.34156 0.34243 0.34249 0.34254 0.34267 0.34375 0.34583 0.34655 0.35702 0.36447 0.38258 0.46225 0.47123 0.50671 0.52638 0.54008 0.54878 0.58562 0.83755 0.95036 RFO step: Lambda=-8.07140137D-07. 1 2 0.00089148 0.00000074 0.00000059 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.65976 2.62467 2.61198 2.83746 2.61269 1.90854 2.43448 2.37288 2.60783 2.82204 2.60909 2.82504 2.78985 2.74191 2.06374 2.08867 2.08867 2.07998 2.87852 2.08778 2.08778 2.08829 2.08446 2.08446 2.09625 2.01502 1.83062 2.08144 1.98140 2.22035 2.13986 2.01494 2.12839 2.13247 2.01123 2.13949 2.10017 2.07709 2.10593 2.06147 2.21255 2.00917 1.93768 1.93766 1.91051 1.87601 1.90054 1.90054 2.17420 1.96772 2.14126 1.86085 1.88427 1.88429 1.97025 1.97024 1.89019 1.91252 1.93756 1.93756 1.89113 1.89113 1.89273 -0.00009 3.14156 0.00008 -3.14146 -0.00117 -3.14041 -3.14155 -1.01990 1.01999 3.14127 -0.00018 -3.14148 -0.00004 0.00005 3.14149 1.04288 -1.04291 3.14158 -2.09865 2.09874 0.00005 0.00005 -3.14148 -3.14159 0.00006 -0.00113 -3.14042 3.14051 0.00122 -0.00077 -3.14157 3.14097 0.00016 -3.14089 -0.00017 0.00064 3.14137 3.14159 -1.05337 1.05337 1.07548 -3.11949 -1.01275 -1.07547 1.01275 3.11949 0.00002 0.00001 0.00010 -0.00002 -0.00014 -0.00015 -0.00015 0.00009 0.00015 0.00002 0.00003 0.00028 0.00008 0.00000 0.00005 0.00003 0.00003 0.00004 0.00007 0.00006 0.00006 0.00007 0.00002 0.00002 0.00006 0.00006 -0.00016 -0.00010 0.00004 0.00006 -0.00005 -0.00003 0.00008 -0.00015 0.00006 0.00009 0.00011 0.00004 -0.00015 0.00009 0.00002 -0.00011 -0.00001 0.00000 -0.00006 0.00000 0.00004 0.00003 -0.00006 0.00003 0.00003 0.00005 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00007 -0.00007 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00007 0.00006 -0.00007 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 -0.00010 0.00039 0.00037 -0.00077 0.00024 -0.00023 0.00008 0.00010 0.00032 -0.00007 -0.00007 -0.00013 -0.00033 -0.00007 0.00012 0.00002 0.00002 0.00001 0.00017 0.00014 0.00014 0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00024 0.00029 -0.00004 -0.00019 -0.00023 0.00042 -0.00079 0.00037 0.00042 0.00037 -0.00017 -0.00020 0.00024 0.00012 -0.00036 -0.00003 -0.00003 -0.00024 -0.00008 0.00020 0.00020 -0.00022 0.00007 0.00014 0.00025 0.00036 0.00034 -0.00015 -0.00015 -0.00058 -0.00011 -0.00009 -0.00009 0.00004 0.00004 0.00023 0.00008 0.00005 -0.00008 -0.00012 0.00103 -0.00104 0.00001 0.00017 -0.00014 0.00022 0.00012 -0.00006 0.00006 -0.00003 0.00009 -0.00006 0.00008 0.00001 -0.00008 0.00006 -0.00001 -0.00005 -0.00008 -0.00001 -0.00005 0.00096 -0.00107 0.00092 -0.00110 0.00062 -0.00007 0.00051 -0.00018 -0.00059 0.00017 -0.00055 0.00021 0.00001 -0.00007 0.00009 -0.00050 -0.00058 -0.00042 0.00051 0.00043 0.00059 0.00002 -0.00026 -0.00011 0.00014 -0.00036 -0.00020 -0.00040 -0.00007 -0.00003 0.00015 0.00001 0.00079 0.00041 0.00024 0.00003 0.00005 0.00005 0.00008 0.00011 0.00006 0.00006 0.00011 0.00006 0.00006 0.00015 0.00032 -0.00033 0.00003 -0.00012 0.00009 -0.00007 0.00014 -0.00007 0.00003 0.00002 -0.00006 0.00013 0.00069 -0.00082 0.00029 -0.00011 -0.00018 -0.00006 -0.00005 -0.00005 0.00008 0.00005 0.00004 -0.00001 -0.00007 0.00008 0.00022 0.00012 0.00012 -0.00020 -0.00019 -0.00004 0.00014 -0.00010 -0.00010 0.00008 0.00008 -0.00010 0.00002 -0.00003 -0.00001 -0.00002 0.00009 -0.00010 -0.00001 -0.00005 0.00003 0.00016 0.00010 -0.00009 -0.00002 -0.00004 0.00003 0.00004 0.00001 0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00011 -0.00008 0.00009 -0.00010 0.00025 0.00007 0.00019 0.00001 -0.00019 0.00001 -0.00016 0.00004 0.00000 0.00013 -0.00013 -0.00018 -0.00005 -0.00031 0.00018 0.00030 0.00005 -0.00008 0.00013 0.00026 -0.00063 -0.00013 -0.00043 -0.00032 0.00004 0.00030 0.00008 -0.00006 0.00066 0.00007 0.00017 0.00015 0.00007 0.00007 0.00009 0.00028 0.00020 0.00019 0.00018 0.00004 0.00004 0.00016 0.00032 -0.00035 -0.00022 0.00017 0.00005 -0.00027 -0.00009 0.00036 -0.00076 0.00039 0.00037 0.00050 0.00052 -0.00102 0.00054 0.00000 -0.00054 -0.00009 -0.00007 -0.00030 0.00000 0.00024 0.00024 -0.00022 0.00000 0.00023 0.00047 0.00048 0.00046 -0.00035 -0.00034 -0.00062 0.00002 -0.00019 -0.00019 0.00012 0.00012 0.00013 0.00010 0.00002 -0.00009 -0.00014 0.00112 -0.00114 0.00001 0.00012 -0.00011 0.00039 0.00021 -0.00015 0.00003 -0.00007 0.00012 -0.00002 0.00010 0.00004 -0.00010 0.00002 -0.00004 -0.00006 -0.00012 0.00000 -0.00007 0.00107 -0.00115 0.00102 -0.00120 0.00087 0.00000 0.00070 -0.00017 -0.00078 0.00018 -0.00071 0.00024 0.00001 0.00006 -0.00004 -0.00068 -0.00063 -0.00073 0.00068 0.00073 0.00064 2.65968 2.62480 2.61224 2.83683 2.61256 1.90811 2.43416 2.37292 2.60812 2.82212 2.60903 2.82570 2.78993 2.74208 2.06389 2.08874 2.08874 2.08007 2.87880 2.08797 2.08797 2.08847 2.08450 2.08450 2.09641 2.01534 1.83027 2.08122 1.98157 2.22039 2.13959 2.01485 2.12875 2.13171 2.01162 2.13985 2.10066 2.07761 2.10491 2.06200 2.21255 2.00863 1.93759 1.93759 1.91021 1.87601 1.90078 1.90079 2.17398 1.96772 2.14149 1.86132 1.88475 1.88475 1.96991 1.96990 1.88957 1.91255 1.93737 1.93737 1.89125 1.89125 1.89285 0.00001 3.14158 0.00000 3.14158 -0.00005 -3.14155 -3.14154 -1.01977 1.01988 -3.14153 0.00004 3.14156 0.00000 -0.00001 -3.14157 1.04287 -1.04282 -3.14157 -2.09875 2.09875 0.00000 -0.00001 3.14158 -3.14159 -0.00001 -0.00006 -3.14157 3.14152 0.00002 0.00010 -3.14157 -3.14152 0.00000 3.14151 0.00001 -0.00007 -3.14158 -3.14159 -1.05332 1.05333 1.07480 -3.12012 -1.01347 -1.07479 1.01348 3.12012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000061 0.003405 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.658611e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 6 6 7 7 8 9 9 11 11 11 13 13 13 14 14 14 6 7 12 13 8 24 10 12 8 11 9 12 10 10 15 16 17 18 14 19 20 21 22 23 1.4075 1.3889 1.3822 1.5015 1.3826 1.01 1.2883 1.2557 1.38 1.4934 1.3807 1.4949 1.4763 1.451 1.0921 1.1053 1.1053 1.1007 1.5232 1.1048 1.1048 1.1051 1.103 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 12 8 1 1 8 1 1 9 3 3 6 7 7 10 4 4 8 6 6 6 16 16 17 2 2 5 2 2 2 14 14 19 13 13 13 21 21 22 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 13 24 8 11 11 9 12 12 6 10 10 10 15 15 8 9 9 16 17 18 17 18 18 5 7 7 14 19 20 19 20 20 21 22 23 22 23 23 120.1062 115.4521 104.8866 119.2575 113.526 127.2165 122.6049 115.4475 121.9476 122.1815 115.235 122.5836 120.3306 119.0084 120.661 118.1133 126.7695 115.1172 111.0207 111.0199 109.464 107.4874 108.893 108.8932 124.5723 112.7423 122.6852 106.6187 107.9609 107.9616 112.8873 112.8866 108.2997 109.5794 111.0139 111.0137 108.3536 108.3536 108.4452 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 6 6 13 13 12 12 12 24 24 1 1 11 11 1 1 1 8 8 8 1 1 12 12 1 1 9 9 3 3 6 6 7 7 15 15 2 2 2 19 19 19 20 20 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 6 6 7 7 12 12 13 13 13 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 8 11 9 12 5 7 14 19 20 6 10 3 10 3 10 16 17 18 16 17 18 10 15 10 15 2 5 2 5 4 9 4 9 4 8 4 8 21 22 23 21 22 23 21 22 -0.0052 179.9979 0.0049 180.0075 -0.0668 -179.9321 -179.9976 -58.4357 58.4409 -180.0183 -0.01 180.0067 -0.0022 0.0031 -180.0058 59.7527 -59.7545 -180.0007 -120.2439 120.2489 0.0026 0.003 180.0062 -179.9997 0.0035 -0.0647 -179.9329 179.9378 0.0696 -0.044 -179.9989 -180.0357 0.0094 180.04 -0.0097 0.0368 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85934 0.95288 0.88443 1.11492 1.09472 1.24467 0.24738 0.22921 0.43631 1.13232 0.85928 0.95135 0.88112 1.03055 1.17192 1.25131 0.16181 0.32698 0.45299 1.13225 0.85949 0.94781 0.88677 0.99108 1.17505 1.30975 0.22588 0.37146 0.51465 1.13244 0.85924 0.96989 0.85157 1.19315 1.20325 1.00727 0.31690 0.33760 0.36730 1.13248 0.85918 0.97605 0.84378 1.29127 1.08280 1.02318 0.40657 0.22342 0.36744 1.17433 0.81395 0.76692 0.29438 0.77140 0.94401 0.84211 -0.01647 -0.07779 0.22125 1.17431 0.81378 0.77535 0.30052 0.95856 0.78685 0.84277 0.01569 -0.02083 0.20852 1.17427 0.81394 0.76094 0.31540 0.80722 0.93583 0.85263 0.00924 0.08008 0.21643 1.17431 0.81395 0.75236 0.55613 0.91042 0.97224 0.76304 0.03316 0.17460 0.22436 1.17444 0.81392 0.78420 0.28384 0.90792 0.89610 0.74235 0.04467 0.05447 0.18353 1.17412 0.81431 0.72452 0.72271 0.96439 0.85628 0.94164 0.23893 0.14304 0.21097 1.17444 0.81388 0.80226 0.16578 0.90831 0.84810 0.76357 0.10254 0.07495 0.15937 1.17432 0.81423 0.74931 0.57787 0.68941 0.94790 0.98685 0.01307 0.08310 0.19776 1.17418 0.81434 0.72673 0.67328 0.91962 0.87845 0.94095 0.18836 0.13367 0.22894 0.50388 0.18970 0.50854 0.24325 0.50855 0.24323 0.50673 0.21416 0.51741 0.25297 0.51734 0.25310 0.51150 0.27068 0.51223 0.25596 0.51225 0.25594 0.47779 0.13797 -2.8038 3.4714 0.0002 4.4623 -74.7109 -87.4529 -79.6041 1.2811 -0.0047 0.0006 5.8784 -6.8636 0.9852 1.2811 -0.0047 0.0006 -50.1846 19.3007 -0.0079 3.6098 19.7639 0.0020 2.3251 -5.3785 0.0007 0.0062 -2905.6494 -1044.9576 -93.9748 -12.4145 -0.0296 37.5299 -0.0161 0.0106 -0.0035 -833.2507 -558.1241 -183.4514 0.0136 -0.0211 2.6828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:14,11,13,9,6,10,7,8,12,4,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:24OOOO1O1C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s1;s1;s3s6;s7;s4s8s9;s6;s2s5s7;s2;s13;s9;s11;s11;s11;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626166 0.000000 3.689810 6.262787 0.000000 4.148143 6.063445 2.675262 0.000000 3.607316 2.336005 6.461309 5.266635 0.000000 1.407482 4.030008 2.418323 3.643507 4.826318 0.000000 1.388915 2.396451 4.160040 3.669767 2.416408 2.423064 0.000000 2.404991 4.912770 1.382576 2.373099 5.105764 1.380002 2.778626 0.000000 2.429393 3.687975 3.710436 2.450047 2.905884 2.839403 1.380673 2.470489 0.000000 2.862979 4.848897 2.414841 1.288270 4.354620 2.505649 2.456585 1.476327 1.450955 0.000000 2.426752 4.756815 3.019653 4.947166 6.033914 1.493361 3.728315 2.574382 4.323975 3.923810 0.000000 2.438916 1.382201 5.652753 4.961321 1.255676 3.752971 1.494949 4.270431 2.515050 3.845843 4.853634 0.000000 4.126939 1.501517 7.756352 7.384699 2.758854 5.528802 3.776999 6.397997 4.947900 6.223921 6.180773 2.439029 0.000000 4.758588 2.425512 8.444021 8.481186 4.246106 6.072022 4.811442 7.154482 6.112727 7.249964 6.377974 3.706527 1.523247 0.000000 3.403619 4.066757 4.618533 2.780566 2.603253 3.930737 2.135718 3.481600 1.092083 2.216761 5.412548 2.719432 5.095511 6.425188 0.000000 2.720114 4.712029 3.779851 5.604183 6.197821 2.153115 4.042144 3.291996 4.789504 4.544088 1.105278 4.990952 6.050407 6.099927 5.847246 0.000000 2.720116 4.712471 3.779925 5.604013 6.198100 2.153106 4.042122 3.292014 4.789497 4.544143 1.105277 4.990878 6.051203 6.101092 5.847195 1.782547 0.000000 3.359557 5.814203 2.591052 4.970086 6.925004 2.130032 4.543157 2.695483 4.884199 4.166696 1.100678 5.795553 7.258063 7.478515 5.970198 1.794708 1.794710 0.000000 4.602160 2.120904 8.115800 7.537547 2.695259 5.988984 4.079108 6.751286 5.113049 6.442656 6.735189 2.687768 1.104804 2.202246 5.120424 6.758427 6.518707 7.788506 0.000000 4.601609 2.120915 8.114547 7.536282 2.694538 5.988173 4.078427 6.750167 5.111989 6.441382 6.734571 2.687818 1.104805 2.202239 5.119394 6.517511 6.758715 7.787723 1.791002 0.000000 5.838479 3.398036 9.527818 9.452988 4.887326 7.167528 5.792666 8.224003 7.045073 8.246849 7.479043 4.566776 2.160941 1.105076 7.252110 7.179578 7.180854 8.579268 2.551490 2.551481 0.000000 4.675573 2.679354 8.286938 8.524914 4.668983 5.903204 4.910533 7.050328 6.239325 7.274829 6.069662 3.987296 2.177619 1.103048 6.651112 5.614068 5.892544 7.155271 3.115625 2.549816 1.790406 0.000000 4.676120 2.679349 8.288171 8.526038 4.669405 5.904032 4.911105 7.051406 6.240200 7.275964 6.070352 3.987268 2.177618 1.103048 6.651911 5.891861 5.615831 7.156126 2.549823 3.115620 1.790407 1.789793 0.000000 4.313110 6.765195 1.009958 2.048780 6.623000 3.201128 4.495723 1.910234 3.739420 2.299700 3.996666 5.976870 8.228630 9.051200 4.472715 4.733204 4.733382 3.599284 8.520388 8.518943 10.111813 8.946692 8.948075 0.000000 1.3172993 0.3697515 0.2903157 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4926 LenP2D= 16600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.29D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -723.836456520126 -723.808738977194 0.027717542932 -723.754917597520 0.053821379674 -723.693781174797 0.061136422723 -723.693798744176 -0.000017569379 -720.742345819774 2.951452924401 -723.724412860540 -2.982067040766 -724.054490613028 -0.330077752488 -724.146001316075 -0.091510703046 -724.161407685311 -0.015406369236 -724.168531295256 -0.007123609945 -724.169585926520 -0.001054631264 -724.169643336118 -0.000057409599 -724.169654842459 -0.000011506340 -724.169655296315 -0.000000453856 -724.169655355399 -0.000000059085 -724.169655357023 -0.000000001624 -724.169655357312 -0.000000000289 -724.169655357374 -0.000000000062 -724.169655357371 0.000000000003 -724.169655357 20 7.219274830512e+02 -3.475338098699e+03 1.139577229755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10310830e+00 1.36575782e+00 9.44101481e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004678677 0.000794053 0.000021226 0.002430285 0.015097670 -0.000016939 -0.007180114 0.018370147 -0.000012335 0.066036901 -0.045403612 -0.000011724 -0.020386974 -0.040421673 -0.000022506 -0.002611865 0.040085310 0.000005923 -0.014577410 0.003135279 -0.000084098 0.002621185 -0.033146038 -0.000016737 0.047148308 0.001290451 -0.000049578 -0.051676080 0.029269794 0.000105631 -0.003685256 -0.001605235 -0.000000724 0.016008342 0.034826853 0.000079961 -0.032491386 0.000931910 0.000093021 0.006035067 0.007033743 0.000023862 -0.004791304 -0.003311562 0.000005962 -0.004480109 0.003851211 0.004488889 -0.004483392 0.003863108 -0.004498976 0.005000978 -0.004270564 -0.000000762 -0.001067700 -0.007287915 -0.003561001 -0.001036166 -0.007235702 0.003475197 -0.006147989 -0.001742595 -0.000005679 -0.000058946 0.002943137 0.005737632 -0.000066932 0.002967267 -0.005762448 0.014139236 -0.020035039 0.000006202 0.066036901 0.017273968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.190070959277 -724.190110739072 -0.000039779795 -724.190109863003 0.000000876069 -724.190111025381 -0.000001162379 -724.190111012218 0.000000013163 -724.190111093982 -0.000000081764 -724.190111096585 -0.000000002602 -724.190111096702 -0.000000000117 -724.190111096742 -0.000000000040 -724.190111096747 -0.000000000005 -724.190111097 10 7.209816920338e+02 -3.445076596757e+03 1.125060525485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.864451 -18.825739 -18.806891 -18.780375 -18.757804 -10.054700 -10.015775 -10.004225 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0.768766 0.796306 0.802729 0.825810 0.848366 0.864446 0.866041 0.884378 0.919502 0.930139 0.940652 0.954104 0.981327 1.002026 1.042200 1.047315 1.052772 1.054563 1.063279 1.069114 1.105042 1.132759 1.169345 1.234713 1.245357 1.324288 1.378692 1.624878 1.641388 1.687110 1.734041 1.746816 22.256867 22.424453 22.477841 22.502979 22.559032 22.599998 22.607067 22.654479 22.694560 41.465777 41.490724 41.512264 41.531894 41.548737 29.114964 29.115353 29.116766 29.117097 29.118118 15.955848 15.954580 15.956062 15.955150 15.953570 15.959602 15.952656 15.955195 15.956476 2.520142 2.528014 2.505008 2.807453 2.698563 1.778195 1.848684 1.563756 1.547067 1.782106 1.817509 1.748276 1.722247 1.637795 1.884863 1.744893 1.269243 1.253097 1.880928 1.666028 1.854929 1.224190 1.271024 1.899154 1.529826 1.743896 1.743549 1.270267 2.266165 1.290223 1.775810 2.137600 2.209194 2.222754 1.796061 2.486767 2.356396 2.027735 2.128034 1.913566 2.218853 2.412285 2.331041 2.025653 2.212218 1.274900 1.221267 1.193683 1.880133 1.499076 1.886980 1.358007 1.149536 1.308884 1.701543 1.025244 1.151395 1.451044 2.053481 2.143077 1.694437 1.178438 2.180472 1.164581 1.517400 1.317663 1.369422 1.275912 1.874265 1.699486 1.576543 1.802740 1.239006 2.358633 1.693806 1.412305 2.233556 2.441348 1.433116 2.440335 2.743230 3.013953 1.421550 2.577961 1.853910 1.475585 2.622829 1.970469 2.158335 1.965600 3.210709 3.022906 2.288727 2.313376 2.659752 2.562560 2.646313 2.693738 2.605364 2.463626 2.612466 2.575470 2.675612 2.498486 2.958045 2.779263 3.050499 2.857312 2.614511 3.014823 2.947338 2.821317 2.683723 2.889375 2.690772 2.530757 2.456742 2.886920 2.754932 2.650980 2.743943 2.751455 3.025703 2.575332 2.703913 2.791710 3.517225 5.112028 5.200838 5.261962 5.124698 5.396941 57.408987 57.412496 57.404683 57.408036 57.388259 57.397708 57.382389 57.393040 57.386307 105.845684 105.849294 105.845814 105.840570 105.842663 7.209816920338D+02 PT905.900S 2017-06-16T21:14:29.000+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 O O O O O C C C C C C C C C H H H H H H H H H H -0.196146 -0.219649 -0.414193 -0.238618 -0.206169 0.265911 0.144489 0.034023 -0.374572 0.114541 -0.790919 0.186807 -0.233811 -0.678514 0.306420 0.248214 0.248222 0.279111 0.229623 0.229555 0.217818 0.231809 0.231816 0.384233 0.00000 -10.05470 -10.01577 -10.00422 -9.99845 -9.98973 -9.97207 -9.94261 -9.91805 -9.90675 -1.05280 -1.02651 -0.99703 -0.95103 -0.93928 -0.77446 -0.75553 -0.72032 -0.67551 -0.64015 -0.59331 -0.58274 -0.54301 -0.51867 -0.50694 -0.47771 -0.45782 -0.44089 -0.42774 -0.41832 -0.40983 -0.39947 -0.37996 -0.37761 -0.37357 -0.36703 -0.36702 -0.36304 -0.34433 -0.33374 -0.32391 -0.32084 -0.31589 -0.27524 -0.25817 -0.25099 -0.22471 -0.21404 -0.12363 -0.07364 -0.01144 0.01900 0.04202 0.06176 0.06708 0.07615 0.09401 0.09655 0.11359 0.12583 0.13852 0.14569 0.15142 0.15890 0.16387 0.16412 0.17719 0.18109 0.19037 0.19774 0.20842 0.22293 0.23518 0.23792 0.24436 0.25856 0.25934 0.26259 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.86445 -18.82574 -18.80689 -18.78038 -18.75780 -10.05470 -10.01577 -10.00422 -9.99845 -9.98973 -9.97207 -9.94261 -9.91805 -9.90675 -1.05280 -1.02651 -0.99703 -0.95103 -0.93928 -0.77446 -0.75553 -0.72032 -0.67551 -0.64015 -0.59331 -0.58274 -0.54301 -0.51867 -0.50694 -0.47771 -0.45782 -0.44089 -0.42774 -0.41832 -0.40983 -0.39947 -0.37996 -0.37761 -0.37357 -0.36703 -0.36702 -0.36304 -0.34433 -0.33374 -0.32391 -0.32084 -0.31589 -0.27524 -0.25817 -0.25099 -0.22471 -0.21404 -0.12363 -0.07364 -0.01144 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-0.18561 0.00890 0.51926 0.21496 0.05046 -0.40435 -1.67118 -1.54821 0.02096 -0.02424 0.19092 -0.00013 -0.00175 -0.16725 -0.71208 -0.00126 0.34896 -0.12276 -0.38439 0.32525 -0.10953 0.19543 -0.16922 -0.00337 0.11610 0.07920 0.33484 0.07357 0.00051 -0.02250 0.00212 0.02450 -0.01204 -0.02965 -0.00011 -0.05851 -0.01446 0.00354 0.00391 -0.00661 0.00443 0.00341 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85932 0.95349 0.89013 1.11829 1.09353 1.22671 0.26322 0.23502 0.43789 1.13242 0.85922 0.95494 0.90011 1.00184 1.16175 1.24578 0.18882 0.34281 0.46038 1.13231 0.85943 0.94968 0.90000 0.99055 1.16914 1.29319 0.23700 0.37657 0.51058 1.13255 0.85916 0.97280 0.88201 1.12426 1.20948 1.02410 0.31351 0.38392 0.39015 1.13255 0.85913 0.97833 0.85832 1.28226 1.06990 1.01797 0.41441 0.23965 0.37788 1.17442 0.81394 0.76983 0.32395 0.74764 0.93560 0.83737 -0.00050 -0.07889 0.22376 1.17443 0.81382 0.77465 0.36519 0.93509 0.76595 0.83435 -0.00436 -0.02179 0.21208 1.17434 0.81395 0.76421 0.34903 0.80038 0.93521 0.83321 0.00900 0.04822 0.22175 1.17433 0.81401 0.75151 0.55995 0.90383 0.96397 0.76424 0.01447 0.16733 0.23163 1.17447 0.81398 0.78188 0.28066 0.89969 0.88665 0.74313 0.02317 0.05093 0.19464 1.17414 0.81433 0.72397 0.72671 0.96185 0.85143 0.93858 0.23011 0.13512 0.21239 1.17454 0.81392 0.80039 0.22422 0.88808 0.83092 0.75185 0.08244 0.07088 0.16952 1.17445 0.81419 0.75204 0.60655 0.65100 0.93890 0.98145 0.02484 0.08387 0.19818 1.17421 0.81437 0.72611 0.68352 0.91266 0.87170 0.93902 0.18586 0.13079 0.22982 0.50124 0.20236 0.50370 0.24691 0.50370 0.24691 0.50358 0.22343 0.51237 0.25171 0.51236 0.25170 0.50673 0.27798 0.50831 0.25800 0.50831 0.25800 0.45540 0.15928 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 O O O O O C C C C C C C C C H H H H H H H H H H -0.209934 -0.248077 -0.418445 -0.291935 -0.230409 0.252893 0.150605 0.050692 -0.345259 0.150786 -0.768631 0.193232 -0.225463 -0.668072 0.296403 0.249391 0.249389 0.272996 0.235916 0.235935 0.215287 0.233690 0.233690 0.385320 0.00000 -1.40784592e+00 1.48846035e+00 2.19609999e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5784 3.7833 0.0006 5.2075 -76.4279 -86.6291 -80.1197 1.9444 0.0002 0.0009 4.6310 -5.5702 0.9392 1.9444 0.0002 0.0009 -85.4570 21.4615 -0.0026 1.4965 22.7759 0.0309 -0.0266 -5.1687 -0.0051 -0.0077 -3106.2701 -1041.5083 -95.1655 4.6087 -0.0284 57.6455 -0.0202 -0.0892 -0.0228 -863.9819 -589.5487 -184.2946 -0.0113 -0.0652 7.5748 0 -724.1901111 6.183E-9 9.594E-5 3.4430303,-4.1413308,0.6983004,1.4456175,0.0001166,0.0006909 C01 [X(C9H10O5)] -1.4078459 1.4884604 0.0002196 @ 0.000038987 -0.000071225 -0.000013990 -0.000115351 0.000005383 -0.000077330 -0.000028885 0.000001816 0.000001500 -0.000135145 0.000063736 0.000050244 -0.000070913 -0.000071802 -0.000105516 0.000012390 0.000260462 0.000012258 0.000170968 -0.000002861 -0.000069920 0.000114130 -0.000224010 0.000041715 -0.000040993 0.000234323 0.000015242 0.000236117 -0.000298901 -0.000095400 -0.000006561 0.000052724 -0.000004660 -0.000112642 0.000001417 0.000266705 0.000203610 0.000113016 -0.000003057 -0.000040713 0.000077016 -0.000002927 0.000068932 -0.000073599 0.000001004 -0.000024780 -0.000002845 0.000018626 -0.000024330 -0.000000180 -0.000018379 0.000049790 -0.000040528 0.000000109 -0.000059586 -0.000045943 -0.000019334 -0.000053100 -0.000047026 0.000020081 -0.000065953 -0.000003961 0.000000450 0.000016112 -0.000005628 0.000022658 0.000015799 -0.000005757 -0.000022134 -0.000147884 0.000084372 -0.000017944 188.09329999999994 AuxInfo=1/0/N:14,11,13,9,6,10,7,8,12,4,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:24OOOO1O1C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s1;s1;s3s6;s7;s4s8s9;s6;s2s5s7;s2;s13;s9;s11;s11;s11;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000090353 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.09329999999994 0 1 AuxInfo=1/0/N:14,11,13,9,6,10,7,8,12,4,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:24OOOO1O1C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s1;s1;s3s6;s7;s4s8s9;s6;s2s5s7;s2;s13;s9;s11;s11;s11;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3035.inp" -scrdir="/scratch/" chk=000090353-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 000090353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000285 0.000096 0.003403 0.001365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.078786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.8442677281 160 376 160 52 52 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 24 24 24 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 0 188.09329999999994 AuxInfo=1/0/N:14,11,13,9,6,10,7,8,12,4,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:24OOOO1O1C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s1;s1;s3s6;s7;s4s8s9;s6;s2s5s7;s2;s13;s9;s11;s11;s11;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626166 0.000000 3.689810 6.262787 0.000000 4.148142 6.063445 2.675262 0.000000 3.607316 2.336005 6.461309 5.266635 0.000000 1.407482 4.030007 2.418323 3.643507 4.826317 0.000000 1.388914 2.396451 4.160041 3.669767 2.416408 2.423064 0.000000 2.404991 4.912770 1.382576 2.373099 5.105764 1.380002 2.778626 0.000000 2.429393 3.687975 3.710436 2.450046 2.905884 2.839403 1.380674 2.470490 0.000000 2.862978 4.848897 2.414841 1.288269 4.354620 2.505649 2.456586 1.476327 1.450955 0.000000 2.426752 4.756815 3.019653 4.947166 6.033915 1.493361 3.728315 2.574382 4.323976 3.923810 0.000000 2.438916 1.382201 5.652753 4.961321 1.255676 3.752971 1.494949 4.270431 2.515050 3.845843 4.853634 0.000000 4.126939 1.501517 7.756352 7.384699 2.758854 5.528801 3.776999 6.397998 4.947901 6.223922 6.180773 2.439029 0.000000 4.758588 2.425512 8.444020 8.481186 4.246106 6.072021 4.811441 7.154482 6.112727 7.249964 6.377974 3.706527 1.523246 0.000000 3.403619 4.066756 4.618533 2.780566 2.603253 3.930736 2.135718 3.481600 1.092082 2.216761 5.412548 2.719432 5.095511 6.425188 0.000000 2.720114 4.712029 3.779851 5.604184 6.197822 2.153116 4.042145 3.291997 4.789505 4.544088 1.105278 4.990952 6.050408 6.099927 5.847246 0.000000 2.720116 4.712471 3.779925 5.604013 6.198100 2.153106 4.042122 3.292014 4.789498 4.544143 1.105278 4.990879 6.051203 6.101091 5.847195 1.782547 0.000000 3.359557 5.814203 2.591051 4.970085 6.925004 2.130032 4.543157 2.695483 4.884199 4.166696 1.100678 5.795554 7.258064 7.478515 5.970197 1.794709 1.794710 0.000000 4.602160 2.120904 8.115800 7.537547 2.695259 5.988984 4.079107 6.751286 5.113049 6.442656 6.735189 2.687768 1.104804 2.202246 5.120424 6.758427 6.518706 7.788506 0.000000 4.601609 2.120915 8.114547 7.536283 2.694539 5.988173 4.078427 6.750167 5.111990 6.441382 6.734572 2.687818 1.104805 2.202239 5.119394 6.517511 6.758716 7.787724 1.791001 0.000000 5.838479 3.398036 9.527818 9.452988 4.887326 7.167528 5.792666 8.224003 7.045073 8.246849 7.479043 4.566777 2.160941 1.105076 7.252110 7.179578 7.180853 8.579268 2.551490 2.551480 0.000000 4.675574 2.679355 8.286938 8.524914 4.668984 5.903205 4.910533 7.050329 6.239326 7.274830 6.069663 3.987297 2.177619 1.103048 6.651112 5.614069 5.892544 7.155271 3.115625 2.549817 1.790406 0.000000 4.676120 2.679349 8.288170 8.526038 4.669405 5.904032 4.911104 7.051406 6.240200 7.275964 6.070352 3.987268 2.177617 1.103048 6.651911 5.891862 5.615831 7.156127 2.549823 3.115620 1.790407 1.789793 0.000000 4.313109 6.765195 1.009958 2.048779 6.623000 3.201129 4.495723 1.910234 3.739420 2.299700 3.996666 5.976870 8.228630 9.051199 4.472715 4.733204 4.733382 3.599284 8.520388 8.518943 10.111813 8.946693 8.948075 0.000000 C9H10O5 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 0 188.09329999999994 AuxInfo=1/0/N:14,11,13,9,6,10,7,8,12,4,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:24OOOO1O1C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;s1;s1;s3s6;s7;s4s8s9;s6;s2s5s7;s2;s13;s9;s11;s11;s11;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3172992 0.3697515 0.2903157 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= 5460 NPrTT= 28290 LenC2= 4926 LenP2D= 16600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.29D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -723.849217822082 -723.800075391275 0.049142430808 -723.791881565254 0.008193826021 -721.674764409115 2.117117156138 -721.674826190988 -0.000061781872 -720.275716257778 1.399109933210 -721.252553858845 -0.976837601067 -718.683052170332 2.569501688513 -723.991342751657 -5.308290581324 -723.671369499295 0.319973252362 -723.995375659567 -0.324006160272 -724.123087678309 -0.127712018742 -724.182278998469 -0.059191320160 -724.188426516131 -0.006147517662 -724.189885187564 -0.001458671434 -724.190069599158 -0.000184411593 -724.190090336329 -0.000020737171 -724.190094422533 -0.000004086204 -724.190095190905 -0.000000768372 -724.190095269896 -0.000000078991 -724.190095272029 -0.000000002133 -724.190095272242 -0.000000000212 -724.190095272477 -0.000000000235 -724.190095272464 0.000000000012 -724.190095272503 -0.000000000039 -724.190095273 25 7.209817946683e+02 -3.445076824446e+03 1.125060666777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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=85047429. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 4.38D+02 1.62D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 2.91D+02 3.78D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 1.07D+00 1.16D-01. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 6.77D-04 3.30D-03. 54 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 2.15D-07 4.98D-05. 12 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 2.08D-11 5.75D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 2.45D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.588 -6.850 135.481 0.021 -0.006 60.949 338.324 -56.209 324.545 0.066 -0.049 93.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT970.400S 2017-06-16T21:18:56.000+02:00 -18.86445 -18.82574 -18.80689 -18.78038 -18.75780 -10.05470 -10.01577 -10.00422 -9.99845 -9.98972 -9.97206 -9.94260 -9.91805 -9.90675 -1.05280 -1.02650 -0.99703 -0.95103 -0.93927 -0.77446 -0.75552 -0.72032 -0.67551 -0.64015 -0.59330 -0.58274 -0.54301 -0.51867 -0.50694 -0.47771 -0.45782 -0.44089 -0.42774 -0.41832 -0.40983 -0.39947 -0.37996 -0.37761 -0.37357 -0.36703 -0.36702 -0.36304 -0.34433 -0.33374 -0.32391 -0.32084 -0.31589 -0.27524 -0.25817 -0.25099 -0.22471 -0.21404 -0.12363 -0.07364 -0.01144 0.01900 0.04202 0.06176 0.06709 0.07615 0.09401 0.09655 0.11360 0.12583 0.13852 0.14569 0.15142 0.15890 0.16387 0.16413 0.17720 0.18109 0.19038 0.19775 0.20842 0.22295 0.23518 0.23792 0.24438 0.25856 0.25935 0.26261 0.27294 0.28088 0.28755 0.29387 0.31302 0.31766 0.33071 0.33424 0.35036 0.36570 0.39012 0.39501 0.40696 0.42882 0.42895 0.43365 0.45441 0.46052 0.46428 0.47370 0.49203 0.51777 0.53877 0.54647 0.62130 0.65137 0.66598 0.68546 0.69547 0.74133 0.74652 0.75996 0.76877 0.79631 0.80273 0.82581 0.84837 0.86445 0.86604 0.88438 0.91950 0.93014 0.94065 0.95410 0.98133 1.00203 1.04221 1.04732 1.05277 1.05456 1.06327 1.06911 1.10505 1.13276 1.16935 1.23472 1.24536 1.32429 1.37870 1.62488 1.64139 1.68711 1.73404 1.74682 22.25687 22.42446 22.47784 22.50298 22.55903 22.60000 22.60707 22.65448 22.69456 41.46578 41.49072 41.51227 41.53189 41.54874 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 O O O O O C C C C C C C C C H H H H H H H H H H -0.209948 -0.248074 -0.418441 -0.291936 -0.230410 0.252913 0.150655 0.050655 -0.345291 0.150797 -0.768627 0.193229 -0.225444 -0.668084 0.296397 0.249390 0.249388 0.272993 0.235912 0.235931 0.215287 0.233692 0.233693 0.385323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O C C C C C C C C C -0.209948 -0.248074 -0.033118 -0.291936 -0.230410 0.252913 0.150655 0.050655 -0.048895 0.150797 0.003144 0.193229 0.246399 0.014588 0.00000 -1.43371345e+00 1.46356122e+00 2.20948494e-04 1.75587687e+02 -6.85022894e+00 1.35480511e+02 2.07070354e-02 -6.18529648e-03 6.09493776e+01 -0.0006 -0.0003 0.0004 0.9261 5.9911 10.1294 34.1263 66.8825 81.9979 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 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 33.8692 66.7420 81.9806 82.9025 88.2743 126.1855 162.9441 205.8821 208.8792 245.9735 258.1245 286.3292 304.3665 351.6437 352.1094 409.7715 505.1013 509.8350 518.0926 537.4488 602.4697 676.7950 693.9094 727.6017 734.2077 775.5060 799.3793 811.0961 885.6829 896.5975 953.4141 1017.4549 1042.7312 1046.0608 1067.5424 1114.0844 1134.6679 1177.9845 1216.2686 1219.3785 1251.5136 1293.0920 1314.9724 1361.9941 1383.3790 1405.1813 1409.4543 1458.8668 1459.0290 1463.1099 1471.5821 1484.8928 1517.5026 1601.4424 1606.1208 1665.1398 2991.5225 2999.9501 3014.5381 3069.7049 3074.9045 3096.2736 3112.8339 3124.1999 3195.6409 3266.7548 4.3787 2.6113 3.7512 4.1153 1.1219 4.1008 3.1901 4.7207 4.5962 1.3379 3.5436 6.2589 5.1539 5.4679 7.9473 5.3089 4.2246 7.9200 6.9798 9.9123 5.0624 1.0824 7.6028 5.1917 9.1571 8.3603 1.1065 3.9979 3.1452 1.4219 4.0123 2.2458 1.4575 3.3027 2.4975 2.2575 1.4649 5.3920 2.5675 3.6964 1.1317 1.8711 2.4058 1.5038 4.2959 1.2767 1.4530 1.0685 1.0437 1.0395 1.0691 1.0668 10.2924 7.5241 11.6919 6.8265 1.0380 1.0361 1.0582 1.0978 1.1069 1.0985 1.1027 1.0981 1.0931 1.0627 0.0030 0.0069 0.0149 0.0167 0.0052 0.0385 0.0499 0.1179 0.1182 0.0477 0.1391 0.3023 0.2813 0.3984 0.5805 0.5252 0.6350 1.2129 1.1038 1.6869 1.0826 0.2921 2.1569 1.6194 2.9083 2.9624 0.4166 1.5496 1.4536 0.6734 2.1488 1.3698 0.9337 2.1293 1.6770 1.6509 1.1112 4.4083 2.2378 3.2382 1.0443 1.8434 2.4510 1.6436 4.8439 1.4852 1.7006 1.3399 1.3091 1.3111 1.3641 1.3859 13.9646 11.3691 17.7702 11.1519 5.4729 5.4939 5.6657 6.0948 6.1663 6.2046 6.2955 6.3147 6.5768 6.6815 0.0066 0.7494 0.0246 0.3359 0.1837 1.5718 0.5992 8.5500 2.2088 1.4183 8.1553 19.3043 7.7831 14.4365 0.6046 0.6654 0.3460 0.3291 6.7838 5.5630 0.1318 125.3593 9.5285 12.6720 6.9364 4.3037 3.5436 9.3925 49.7231 32.6303 13.8347 23.0699 2.8061 253.1347 33.2150 4.9275 6.4711 175.2312 49.9512 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