Gaussian 09 GINC-KIMIK2069 CBGUSER 000296845 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,6,4,5,7,3,10,1,2/E:(1,2)(4,5)/CRV:8.3,10.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s4s6;s5s6;s1s2s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27647.inp" -scrdir="/scratch/" chk=000296845.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000296845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 20 10 4 5 7 11 5 8 12 9 13 7 8 9 14 10 15 16 17 18 19 1.3827 0.9929 1.2072 1.5401 1.5403 1.5426 1.0779 1.5396 1.5392 1.0768 1.5374 1.0772 1.5754 1.5637 1.5631 1.0899 1.5 1.114 1.0976 1.0985 1.0982 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 4 4 5 5 7 3 3 5 5 8 3 3 4 4 9 7 7 7 8 8 9 3 3 3 6 6 10 4 4 4 6 6 16 5 5 5 6 6 18 1 1 2 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 20 20 7 7 11 11 7 7 11 11 4 4 4 5 5 5 11 11 11 8 8 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 13 13 13 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14 14 3 3 6 6 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 7 8 12 8 12 9 13 9 13 6 10 15 6 10 15 6 10 15 9 13 9 13 6 16 17 6 16 17 6 16 17 6 18 19 6 18 19 6 18 19 3 10 15 3 10 15 3 10 15 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 1 2 1 2 1 2 0.4764 178.5001 0.8419 -145.8861 147.1752 0.4471 0.8315 147.3729 -145.7909 0.7505 -32.673 -153.5808 83.9182 30.1694 -90.7384 146.7606 178.7087 57.8008 -64.7001 0.0699 -147.1574 147.034 -0.1932 31.6523 -87.6672 150.1398 -31.3232 -150.6427 87.1643 179.9703 60.6508 -61.5422 -31.7376 -150.3833 87.4382 31.233 -87.4127 150.4088 -179.8095 61.5448 -60.6337 53.303 172.9949 -63.5299 -51.0197 68.6722 -167.8526 -178.9696 -59.2777 64.1975 -52.7092 66.3254 -171.0942 51.874 170.9086 -66.511 -179.2191 -60.1845 62.3959 51.6624 170.2808 -67.3114 -51.8587 66.7596 -170.8325 178.8356 -62.546 59.8618 156.6166 -25.6734 46.2476 -136.0424 -78.9351 98.7748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3173 LenP2D= 11800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.30D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.01082 0.01210 0.01411 0.01460 0.01537 0.01758 0.01984 0.02956 0.03460 0.03945 0.04213 0.04767 0.05130 0.05409 0.05490 0.05744 0.05814 0.05913 0.06342 0.06526 0.06777 0.07166 0.07700 0.08648 0.08896 0.11386 0.14043 0.14909 0.16188 0.19444 0.20115 0.21045 0.23528 0.24592 0.24748 0.25895 0.26378 0.27306 0.27669 0.28201 0.32164 0.33679 0.33899 0.33910 0.34018 0.34864 0.35174 0.36277 0.36365 0.36688 0.42449 0.49466 0.87562 RFO step: Lambda=-9.72539172D-08. 1 2 0.00027514 0.00000011 0.00000039 0.00000038 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 A38 A39 A40 A41 A42 A43 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.66355 1.88278 2.36637 2.92635 2.91944 2.90523 2.06079 2.92465 2.90795 2.06152 2.90366 2.06068 2.99466 2.95330 2.94863 2.07675 2.85510 2.08608 2.08873 2.08871 2.08876 2.08405 1.89761 1.85239 2.14297 1.87813 2.13375 2.12986 1.85941 2.12765 1.85845 2.14109 2.14326 1.86473 2.12007 1.86227 2.14042 2.14162 1.74821 1.79149 2.01827 1.77885 2.03722 2.04553 1.68795 2.00859 1.96880 1.98485 1.91742 1.89045 1.69916 1.97269 1.96969 1.96660 1.95201 1.89909 1.69780 1.96969 1.95936 1.94716 1.97747 1.90661 2.11291 1.93347 2.23668 0.01161 -3.11459 0.02736 -2.56032 2.60109 0.01340 0.01895 2.60040 -2.58379 -0.00234 -0.58688 -2.68402 1.41798 0.51310 -1.58405 2.51795 3.11730 1.02016 -1.16102 -0.00502 -2.61509 2.60278 -0.00729 0.55442 -1.51391 2.60489 -0.54026 -2.60860 1.51021 3.13595 1.06762 -1.09677 -0.55182 -2.59601 1.52324 0.54886 -1.49533 2.62393 -3.12471 1.11428 -1.04965 0.94865 3.06395 -1.09727 -0.88030 1.23500 -2.92622 -3.12919 -1.01389 1.10808 -0.93245 1.14058 -2.99668 0.90670 2.97974 -1.15752 -3.12498 -1.05194 1.09399 0.89601 2.95777 -1.16504 -0.90915 1.15262 -2.97019 3.12778 -1.09364 1.06673 -2.61265 0.54570 1.74571 -1.37912 -0.39119 2.76716 -0.00005 -0.00004 -0.00013 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00009 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00009 0.00001 -0.00008 0.00002 0.00002 0.00006 -0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00013 -0.00005 0.00002 0.00002 0.00002 0.00004 0.00012 -0.00004 -0.00003 -0.00002 -0.00003 0.00006 0.00006 -0.00001 -0.00001 -0.00008 0.00005 0.00000 -0.00005 -0.00001 -0.00017 0.00013 0.00005 -0.00006 -0.00007 0.00000 0.00009 0.00000 0.00001 -0.00015 0.00009 -0.00014 0.00000 0.00016 0.00000 -0.00002 0.00009 -0.00003 0.00003 -0.00006 0.00001 -0.00001 0.00014 0.00002 -0.00002 -0.00012 0.00011 -0.00015 0.00003 -0.00005 0.00018 0.00006 -0.00012 0.00007 -0.00011 0.00001 0.00020 -0.00002 0.00017 0.00000 0.00022 0.00004 0.00003 0.00025 0.00006 0.00002 0.00024 0.00006 0.00006 0.00008 -0.00001 0.00001 -0.00009 -0.00004 -0.00002 -0.00005 0.00000 0.00002 0.00007 0.00012 0.00014 -0.00005 -0.00008 -0.00001 -0.00004 -0.00007 0.00000 -0.00017 -0.00020 -0.00013 -0.00003 -0.00025 -0.00014 -0.00003 -0.00025 -0.00014 0.00008 -0.00015 -0.00003 0.00008 0.00005 -0.00003 0.00003 -0.00001 -0.00008 0.00008 0.00005 -0.00003 0.00004 0.00004 -0.00012 0.00000 0.00000 -0.00016 -0.00011 -0.00011 -0.00027 -0.00218 -0.00192 -0.00200 -0.00175 -0.00203 -0.00177 -0.00011 -0.00005 -0.00009 0.00006 0.00005 0.00010 -0.00001 0.00013 -0.00010 -0.00002 -0.00014 -0.00001 -0.00015 0.00005 0.00020 0.00000 0.00012 -0.00004 0.00002 -0.00002 -0.00003 -0.00003 0.00024 -0.00011 0.00030 -0.00001 0.00004 -0.00015 0.00005 -0.00015 -0.00008 -0.00021 0.00025 0.00008 -0.00023 0.00008 -0.00017 0.00016 -0.00002 0.00012 0.00014 -0.00007 -0.00009 -0.00006 0.00001 0.00008 -0.00011 0.00017 -0.00005 -0.00009 0.00002 0.00008 -0.00005 0.00005 -0.00005 -0.00003 -0.00007 0.00007 -0.00008 -0.00015 0.00024 -0.00002 0.00013 -0.00025 0.00011 0.00010 0.00014 0.00018 -0.00016 0.00017 -0.00017 0.00018 0.00026 0.00042 0.00050 -0.00018 -0.00043 -0.00027 -0.00018 -0.00042 -0.00026 -0.00035 -0.00059 -0.00044 0.00005 -0.00013 0.00006 -0.00012 -0.00014 -0.00023 -0.00021 -0.00012 -0.00021 -0.00019 0.00005 -0.00005 -0.00002 -0.00001 0.00017 0.00020 0.00001 0.00019 0.00021 0.00006 0.00024 0.00027 0.00010 0.00027 0.00023 0.00015 0.00032 0.00028 0.00005 0.00021 0.00018 0.00001 0.00013 0.00008 0.00011 0.00023 0.00018 -0.00009 0.00002 -0.00003 -0.00005 -0.00006 -0.00001 -0.00004 -0.00005 0.00000 0.00019 0.00018 0.00022 0.00154 0.00158 0.00137 0.00140 0.00138 0.00142 -0.00012 -0.00007 -0.00017 0.00008 -0.00003 0.00012 0.00001 0.00019 -0.00013 0.00000 -0.00017 0.00001 -0.00016 0.00004 0.00019 0.00001 0.00025 -0.00009 0.00004 0.00001 -0.00001 0.00001 0.00036 -0.00015 0.00027 -0.00003 0.00001 -0.00009 0.00011 -0.00016 -0.00009 -0.00030 0.00029 0.00009 -0.00028 0.00007 -0.00034 0.00029 0.00003 0.00005 0.00007 -0.00007 -0.00001 -0.00007 0.00002 -0.00007 -0.00002 0.00003 -0.00005 0.00007 0.00001 0.00006 0.00004 0.00001 -0.00002 -0.00009 -0.00005 0.00006 0.00006 -0.00013 0.00022 -0.00014 0.00024 -0.00039 0.00015 0.00005 0.00032 0.00024 -0.00028 0.00023 -0.00028 0.00019 0.00046 0.00041 0.00068 -0.00018 -0.00021 -0.00023 -0.00015 -0.00017 -0.00020 -0.00033 -0.00035 -0.00038 0.00010 -0.00005 0.00005 -0.00011 -0.00023 -0.00027 -0.00023 -0.00016 -0.00021 -0.00017 0.00011 0.00007 0.00011 -0.00006 0.00009 0.00019 -0.00003 0.00012 0.00021 -0.00011 0.00004 0.00014 0.00007 0.00002 0.00010 0.00012 0.00007 0.00015 0.00012 0.00007 0.00015 0.00009 0.00017 0.00005 0.00014 0.00022 0.00009 -0.00001 0.00007 -0.00006 -0.00001 -0.00002 -0.00014 -0.00003 -0.00004 -0.00016 0.00008 0.00007 -0.00005 -0.00063 -0.00034 -0.00064 -0.00035 -0.00065 -0.00036 2.66344 1.88270 2.36620 2.92642 2.91941 2.90534 2.06080 2.92484 2.90782 2.06152 2.90349 2.06069 2.99450 2.95334 2.94882 2.07676 2.85535 2.08599 2.08877 2.08872 2.08875 2.08406 1.89797 1.85224 2.14325 1.87810 2.13377 2.12976 1.85951 2.12749 1.85836 2.14079 2.14355 1.86482 2.11979 1.86234 2.14008 2.14190 1.74824 1.79154 2.01834 1.77878 2.03722 2.04547 1.68797 2.00852 1.96879 1.98488 1.91737 1.89052 1.69917 1.97275 1.96974 1.96661 1.95199 1.89900 1.69775 1.96974 1.95942 1.94703 1.97769 1.90647 2.11315 1.93308 2.23683 0.01167 -3.11427 0.02760 -2.56060 2.60132 0.01312 0.01914 2.60086 -2.58339 -0.00167 -0.58706 -2.68422 1.41775 0.51294 -1.58422 2.51775 3.11698 1.01981 -1.16140 -0.00492 -2.61514 2.60283 -0.00739 0.55419 -1.51419 2.60466 -0.54043 -2.60880 1.51004 3.13606 1.06769 -1.09665 -0.55188 -2.59592 1.52343 0.54883 -1.49521 2.62414 -3.12482 1.11432 -1.04951 0.94872 3.06397 -1.09717 -0.88018 1.23507 -2.92607 -3.12906 -1.01382 1.10823 -0.93236 1.14075 -2.99663 0.90684 2.97996 -1.15742 -3.12499 -1.05187 1.09393 0.89600 2.95776 -1.16518 -0.90918 1.15258 -2.97036 3.12786 -1.09357 1.06669 -2.61328 0.54536 1.74508 -1.37947 -0.39184 2.76681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000019 0.001822 0.000275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.342464e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 20 10 4 5 7 11 5 8 12 9 13 7 8 9 14 10 15 16 17 18 19 1.4095 0.9963 1.2522 1.5486 1.5449 1.5374 1.0905 1.5477 1.5388 1.0909 1.5366 1.0905 1.5847 1.5628 1.5603 1.099 1.5109 1.1039 1.1053 1.1053 1.1053 1.1028 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 4 4 5 5 7 3 3 5 5 8 3 3 4 4 9 7 7 7 8 8 9 3 3 3 6 6 10 4 4 4 6 6 16 5 5 5 6 6 18 1 1 2 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 20 7 11 7 11 11 8 12 8 12 12 9 13 9 13 13 8 9 14 9 14 14 6 10 15 10 15 15 6 16 17 16 17 17 6 18 19 18 19 19 2 7 7 108.7251 106.1342 122.7833 107.6087 122.2551 122.0318 106.5361 121.9053 106.4816 122.6752 122.7996 106.8412 121.4708 106.7002 122.6371 122.7055 100.1649 102.645 115.6386 101.9208 116.7244 117.2005 96.7124 115.0839 112.8041 113.7236 109.8601 108.3148 97.3545 113.0269 112.8552 112.6777 111.8417 108.8096 97.277 112.8547 112.2629 111.5639 113.3008 109.2405 121.0608 110.7799 128.1524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 20 20 7 7 11 11 7 7 11 11 4 4 4 5 5 5 11 11 11 8 8 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 13 13 13 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14 14 3 3 6 6 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 10 10 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 7 8 12 8 12 9 13 9 13 6 10 15 6 10 15 6 10 15 9 13 9 13 6 16 17 6 16 17 6 16 17 6 18 19 6 18 19 6 18 19 3 10 15 3 10 15 3 10 15 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 1 2 1 2 1 0.6654 -178.4531 1.5678 -146.6958 149.0313 0.7677 1.086 148.992 -148.0403 -0.1343 -33.6256 -153.783 81.2442 29.3983 -90.7592 144.2681 178.6084 58.451 -66.5218 -0.2878 -149.8333 149.1281 -0.4174 31.7658 -86.7409 149.2493 -30.9549 -149.4615 86.5286 179.6765 61.1698 -62.84 -31.617 -148.7407 87.2754 31.4474 -85.6762 150.3399 -179.0328 63.8435 -60.1404 54.3536 175.5513 -62.8689 -50.4374 70.7603 -167.6599 -179.2892 -58.0914 63.4884 -53.4257 65.3503 -171.6969 51.9504 170.7264 -66.3208 -179.0479 -60.2719 62.6809 51.3375 169.468 -66.7518 -52.0903 66.0403 -170.1796 179.2087 -62.6607 61.1194 -149.6938 31.2664 100.022 -79.0178 -22.4134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:8,9,6,4,5,7,3,10,1,2/E:(1,2)(4,5)/CRV:8.3,10.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s4s6;s5s6;s1s2s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.232274 0.000000 3.707785 2.984898 0.000000 4.682483 4.436425 1.540113 0.000000 4.210695 3.749561 1.540308 1.539622 0.000000 2.848023 3.669428 2.339241 2.331197 2.330577 0.000000 2.364162 2.465762 1.542610 2.463171 2.478222 1.575383 0.000000 4.294046 4.792857 2.473313 1.539204 2.469136 1.563654 2.414125 0.000000 3.440109 3.756456 2.471607 2.468805 1.537400 1.563090 2.437006 2.422310 0.000000 1.382703 1.207230 2.539861 3.781147 3.285860 2.590789 1.499991 3.817594 3.009737 0.000000 4.244517 2.968881 1.077935 2.334280 2.326153 3.378726 2.276675 3.453928 3.443032 2.916344 0.000000 5.720621 5.305462 2.321166 1.076840 2.324843 3.370721 3.433407 2.277769 3.444156 4.753158 2.764489 0.000000 5.020138 4.249672 2.320209 2.325567 1.077176 3.370527 3.451958 3.445636 2.276797 4.038815 2.750164 2.758232 0.000000 2.653463 4.107644 3.367258 3.368775 3.364762 1.089900 2.271546 2.282473 2.274656 2.935712 4.362284 4.367953 4.363090 0.000000 2.771283 3.035135 2.212498 2.934380 3.402702 2.237615 1.114011 2.676823 3.439058 2.129880 2.703591 3.734190 4.387801 2.680348 0.000000 4.587233 5.179988 2.983979 2.212200 3.405491 2.238552 2.718790 1.097557 3.428327 4.171533 3.805724 2.692956 4.389267 2.691968 2.508618 0.000000 5.061705 5.717942 3.405122 2.208407 2.971407 2.231802 3.421778 1.098454 2.726402 4.729895 4.394182 2.692804 3.787409 2.695786 3.739675 1.772052 0.000000 4.312174 4.825103 3.405551 2.975008 2.208515 2.231816 3.439371 2.729185 1.098216 4.063309 4.386778 3.789797 2.693994 2.687995 4.351866 3.788619 2.573792 0.000000 3.025293 3.299228 2.980319 3.404743 2.210823 2.236946 2.753211 3.428250 1.098427 2.733212 3.786647 4.387812 2.691832 2.679054 3.828648 4.354345 3.786778 1.771666 0.000000 0.992948 2.351405 4.483707 5.570061 4.952457 3.794907 3.256377 5.266998 4.184708 1.987798 4.892271 6.601611 5.650555 3.567327 3.649508 5.577918 6.015609 5.030616 3.564112 0.000000 2.7179762 1.1410231 1.0286095 -9.90418 -9.90301 -9.90200 -9.89548 -9.89404 -1.03010 -0.94059 -0.84035 -0.69997 -0.67069 -0.64351 -0.57735 -0.51792 -0.48878 -0.48686 -0.47410 -0.44615 -0.42691 -0.40528 -0.39015 -0.37509 -0.35855 -0.32865 -0.32282 -0.31956 -0.31003 -0.29138 -0.28721 -0.27349 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.79840 -18.76145 -10.03009 -9.92122 -9.91003 -9.90418 -9.90301 -9.90200 -9.89548 -9.89404 -1.03010 -0.94059 -0.84035 -0.69997 -0.67069 -0.64351 -0.57735 -0.51792 -0.48878 -0.48686 -0.47410 -0.44615 -0.42691 -0.40528 -0.39015 -0.37509 -0.35855 -0.32865 -0.32282 -0.31956 -0.31003 -0.29138 -0.28721 -0.27349 -0.23961 -0.23694 -0.22756 -0.03881 0.04187 0.09214 0.09763 0.10482 0.10903 0.11072 0.12106 0.12929 0.13332 0.14956 0.15626 0.16459 0.18188 0.18988 0.20546 0.21463 0.21946 0.23477 0.24669 0.26173 0.26917 0.27368 0.29174 0.31317 0.32502 0.33038 0.33786 0.35696 0.37775 0.39050 0.40113 0.41697 0.43052 0.43973 0.45189 0.45908 0.46379 0.48338 0.48780 0.50682 0.52520 0.55167 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-0.00288 -0.00206 -0.00591 -0.02423 0.01437 0.00034 -0.00011 -0.00076 0.00156 0.00043 0.00036 0.00031 0.00012 0.00022 0.00009 0.00977 -0.00392 -0.00977 -0.02120 0.01863 -0.00479 -0.08400 -0.04744 0.01705 -0.04789 0.01859 0.04130 -0.00701 0.03673 0.01614 0.00175 0.03678 -0.08500 -0.05160 -0.01549 0.03222 -0.02301 -0.02171 0.00601 -0.03553 -0.02282 -0.02605 0.01050 1.32643 0.38609 0.06156 -0.16412 -0.02059 -0.15546 0.08451 0.17286 0.22801 0.33261 0.53590 0.45312 0.20848 -0.03933 -0.09867 -0.22772 0.22117 -0.23156 -0.12406 0.22051 0.35776 0.25545 -0.08975 0.13273 -0.36680 0.21289 0.20783 0.10957 0.23995 -0.17763 -0.24258 -0.12845 -0.49013 -0.24261 -0.17627 -0.02103 0.15842 0.25191 0.16234 0.33340 0.18806 0.01963 -0.09822 -0.09185 0.01122 -0.18511 -0.14829 -0.45875 0.21740 -1.06103 0.22335 -1.19361 -1.25818 -0.50515 0.38165 0.18410 -0.08366 -0.19594 -0.01736 -0.54610 0.14695 -0.08743 0.29477 0.16033 -0.23377 0.03551 -0.45729 0.28863 0.15010 -0.27951 -0.31421 0.34632 -0.00936 0.04036 -0.01384 -0.00574 -0.05573 -0.04439 0.02712 0.02200 0.00171 0.00238 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13231 0.85943 0.94979 0.87730 1.06570 1.18402 1.21624 0.28118 0.39968 0.46026 1.13245 0.85922 0.97447 0.82965 1.20899 1.13464 1.06857 0.35182 0.26656 0.37308 1.17424 0.81425 0.72940 0.55588 0.83277 0.91123 0.90058 0.05532 0.15584 0.13731 1.17426 0.81426 0.73097 0.54286 0.88415 0.85772 0.89903 0.14940 0.05480 0.13842 1.17426 0.81427 0.73217 0.53569 0.89806 0.92238 0.81965 0.11838 0.16523 0.04515 1.17438 0.81413 0.72402 0.62055 0.84988 0.90757 0.83872 0.04608 0.21290 0.02115 1.17429 0.81405 0.72633 0.60512 0.85051 0.88619 0.90559 0.00498 0.06996 0.15371 1.17430 0.81419 0.72598 0.63996 0.87648 0.87087 0.91265 0.13697 0.09743 0.22225 1.17430 0.81420 0.72560 0.64186 0.92030 0.85182 0.89058 0.25185 0.09815 0.11611 1.17462 0.81381 0.81173 0.22317 0.90569 0.81268 0.73972 0.13408 0.08450 0.17735 0.51794 0.20378 0.52066 0.21756 0.52004 0.21856 0.51873 0.20722 0.50688 0.23000 0.51686 0.26539 0.51610 0.26494 0.51588 0.26730 0.51665 0.25350 0.47339 0.15200 1.0363 1.4472 0.2566 1.7984 -55.8333 -61.7781 -56.2251 -5.0467 -2.3194 -0.4077 2.1122 -3.8326 1.7204 -5.0467 -2.3194 -0.4077 -28.4601 -4.2121 1.2967 10.1261 16.0003 9.9286 -5.7561 -0.5773 0.1017 0.1812 -857.9271 -359.3085 -265.9698 -66.4727 -39.9851 -14.7728 -12.4538 8.9691 -15.9209 -238.5224 -194.5829 -99.1075 3.2896 0.6936 -2.8487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:8,9,6,4,5,7,3,10,1,2/E:(1,2)(4,5)/CRV:8.3,10.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s4s6;s5s6;s1s2s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.318631 0.000000 3.732754 3.030786 0.000000 4.870615 4.345938 1.548556 0.000000 4.639792 3.433905 1.544902 1.547658 0.000000 3.394299 3.326888 2.333316 2.329390 2.324449 0.000000 2.404240 2.487621 1.537379 2.466720 2.487420 1.584705 0.000000 4.590581 4.605725 2.474360 1.538820 2.472761 1.562817 2.414092 0.000000 4.208421 3.184752 2.474511 2.474465 1.536553 1.560348 2.455314 2.425796 0.000000 1.409492 1.252230 2.572090 3.813178 3.330385 2.592393 1.510852 3.822956 3.043873 0.000000 4.090985 3.293980 1.090523 2.327239 2.318239 3.396392 2.308943 3.460791 3.454025 3.000078 0.000000 5.821382 5.281291 2.318144 1.090909 2.325582 3.393206 3.440820 2.318787 3.460653 4.785301 2.715641 0.000000 5.476177 3.920491 2.309727 2.324808 1.090464 3.387592 3.464263 3.461290 2.315337 4.098667 2.696208 2.724728 0.000000 3.345262 3.721603 3.369770 3.371775 3.369465 1.098969 2.286073 2.279217 2.282561 2.926556 4.394005 4.398881 4.396609 0.000000 2.416749 3.303437 2.213072 2.919972 3.399134 2.217771 1.103906 2.642964 3.432261 2.132951 2.758749 3.731793 4.385549 2.659259 0.000000 4.638476 5.130811 2.980640 2.218177 3.412778 2.235193 2.700547 1.105309 3.433103 4.150345 3.812869 2.745997 4.402970 2.678975 2.451836 0.000000 5.507916 5.415198 3.412129 2.216051 2.975131 2.224724 3.425191 1.105297 2.720008 4.734189 4.402184 2.752164 3.812381 2.680283 3.708564 1.797553 0.000000 5.177558 4.210179 3.409312 2.969546 2.214054 2.219057 3.453319 2.712866 1.105326 4.098787 4.394264 3.802089 2.753857 2.680462 4.330767 3.777205 2.538273 0.000000 3.943521 2.541968 2.975564 3.409440 2.204819 2.238813 2.769915 3.434527 1.102832 2.766291 3.794784 4.395965 2.724123 2.696224 3.828485 4.358235 3.785493 1.800384 0.000000 0.996323 2.378958 4.481420 5.709260 5.289087 4.195440 3.268388 5.494120 4.798985 1.970019 4.747497 6.669347 6.025222 4.087635 3.394491 5.609816 6.374195 5.756147 4.324916 0.000000 2.7262600 1.0899545 1.0074965 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3164 LenP2D= 11758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.19D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.451841973938 -460.527889861254 -0.076047887316 -460.605727651677 -0.077837790422 -459.972903063466 0.632824588210 -460.599020166473 -0.626117103007 -460.674888192433 -0.075868025959 -460.676130305952 -0.001242113519 -460.676197600565 -0.000067294613 -460.676206452625 -0.000008852061 -460.676182731364 0.000023721261 -460.676182667632 0.000000063733 -460.676182913763 -0.000000246131 -460.676182972178 -0.000000058416 -460.676182997367 -0.000000025188 -460.676182997836 -0.000000000469 -460.676182997879 -0.000000000043 -460.676182997870 0.000000000009 -460.676182998 17 4.588101031905e+02 -2.169580704978e+03 7.030657045306e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27414415. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.07692993e-01 5.69390323e-01 1.00940356e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003512455 0.030075662 0.008971997 -0.023689916 -0.066956822 -0.006463038 -0.003277314 0.007146778 -0.001528714 -0.001987090 0.007722801 0.001079862 -0.003694626 0.007260050 0.003415578 0.003617063 -0.002825933 -0.003307541 0.012372628 -0.003470672 -0.000282388 -0.003768302 -0.002478143 0.003268284 -0.000650847 0.000757476 -0.004729504 0.014899601 0.045276651 0.002059173 0.001204853 -0.008602910 -0.003587657 0.006577368 -0.007790263 -0.003891989 0.003471693 -0.009923397 0.000258640 -0.001872226 0.004099806 0.000902123 0.000246674 -0.000496224 0.004106494 -0.002061920 0.001874996 -0.005045368 0.002619572 0.001167605 0.004040362 0.003901544 0.002835960 0.001425548 -0.004593714 -0.001193008 0.000952296 0.000197414 -0.004480412 -0.001644158 0.066956822 0.012452558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.683075733513 -460.683191207448 -0.000115473935 -460.683190791630 0.000000415818 -460.683191520664 -0.000000729034 -460.683245897991 -0.000054377327 -460.683245650068 0.000000247922 -460.683246093505 -0.000000443437 -460.683246238820 -0.000000145315 -460.683246259702 -0.000000020883 -460.683246259808 -0.000000000105 -460.683246259833 -0.000000000025 -460.683246259836 -0.000000000003 -460.683246260 12 4.584789537958e+02 -2.160002072745e+03 6.984859939379e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27413532. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 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 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 -18.807240 -18.763540 -10.033042 -9.922221 -9.917385 -9.907475 -9.905802 -9.902859 -9.900691 -9.892736 -1.011885 -0.931388 -0.839889 -0.698270 -0.671659 -0.642050 -0.574867 -0.510115 -0.486990 -0.485034 -0.474880 -0.446398 -0.417120 -0.407006 -0.381687 -0.377747 -0.357269 -0.329598 -0.326243 -0.321697 -0.315359 -0.292127 -0.288338 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9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C H H H H H H H H H H -0.425910 -0.199438 -0.266826 -0.245880 -0.225232 -0.209387 -0.190737 -0.471087 -0.484768 0.122648 0.278288 0.261784 0.261404 0.274050 0.263119 0.217748 0.218961 0.216812 0.229845 0.374604 0.00000 -9.90748 -9.90580 -9.90286 -9.90069 -9.89274 -1.01189 -0.93139 -0.83989 -0.69827 -0.67166 -0.64205 -0.57487 -0.51012 -0.48699 -0.48503 -0.47488 -0.44640 -0.41712 -0.40701 -0.38169 -0.37775 -0.35727 -0.32960 -0.32624 -0.32170 -0.31536 -0.29213 -0.28834 -0.27261 -0.23881 -0.23538 -0.22675 -0.05260 0.04093 0.09049 0.09611 0.10079 0.10779 0.11540 0.11939 0.12557 0.12905 0.14070 0.14922 0.16624 0.18027 0.18490 0.19593 0.20576 0.21316 0.23729 0.24131 0.25563 0.26683 0.27282 0.29456 0.30466 0.31297 0.33105 0.34203 0.35261 0.37056 0.38294 0.40113 0.41223 0.41869 0.43310 0.45322 0.46251 0.46452 0.48302 0.48638 0.49968 0.52420 0.54310 0.56057 0.58639 0.62010 0.64668 0.69412 0.71758 0.75389 0.78130 0.80364 0.83011 0.88271 0.90751 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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 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13239 0.85934 0.95533 0.89459 1.00878 1.19834 1.23104 0.22775 0.44332 0.47489 1.13254 0.85915 0.97738 0.85106 1.27895 1.06557 1.03059 0.42743 0.30492 0.30441 1.17426 0.81424 0.72829 0.57245 0.82401 0.90514 0.90707 0.05392 0.14054 0.14585 1.17428 0.81427 0.73020 0.55065 0.87341 0.85541 0.90069 0.13936 0.05089 0.14418 1.17429 0.81426 0.73237 0.54616 0.89412 0.92093 0.81230 0.11779 0.16641 0.02859 1.17440 0.81410 0.72447 0.62153 0.83801 0.90271 0.84660 0.06201 0.22074 0.04087 1.17429 0.81407 0.72752 0.60482 0.85173 0.88776 0.90261 -0.00460 0.07045 0.13756 1.17432 0.81420 0.72672 0.63758 0.87535 0.87292 0.90429 0.14433 0.09690 0.20985 1.17430 0.81422 0.72516 0.64525 0.92532 0.84586 0.88970 0.25454 0.08656 0.11636 1.17471 0.81382 0.81093 0.26935 0.87947 0.76779 0.76631 0.12379 0.10092 0.15008 0.51429 0.22048 0.51470 0.23071 0.51461 0.23013 0.51678 0.22306 0.51164 0.22521 0.51349 0.26990 0.51292 0.26831 0.51299 0.27700 0.51106 0.23834 0.47416 0.15358 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C H H H H H H H H H H -0.425780 -0.232006 -0.265772 -0.233334 -0.207219 -0.245443 -0.166199 -0.456442 -0.477269 0.142822 0.265239 0.254591 0.255258 0.260157 0.263150 0.216603 0.218771 0.210009 0.250609 0.372257 0.00000 3.55839487e-01 4.54754148e-01 -2.53866671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9045 1.1559 -0.6453 1.6033 -53.8013 -59.8441 -59.5599 -2.9775 0.7741 3.4179 3.9338 -2.1090 -1.8248 -2.9775 0.7741 3.4179 -42.6052 -9.7814 -6.0582 7.0137 6.9813 -3.3989 2.5341 -1.8846 -3.7279 -6.6861 -827.9081 -330.8664 -294.9579 -25.9071 -2.6962 7.7303 21.5955 5.3877 16.0517 -233.8166 -227.3399 -101.2903 27.1702 1.4736 4.1719 0 -460.6832463 6.283E-9 4.72E-5 2.9246726,-1.5679834,-1.3566892,-2.2137007,0.5755531,2.541153 C01 [X(C8H10O2)] 0.3558395 0.4547541 -0.2538667 @ 0.000035061 -0.000035369 0.000041120 0.000045437 0.000095972 -0.000063039 0.000041740 -0.000078616 -0.000030841 0.000025899 0.000102580 -0.000046249 -0.000019992 0.000066438 0.000083100 -0.000030733 0.000019932 -0.000062446 0.000031985 0.000087074 -0.000019840 0.000002608 -0.000045130 0.000012643 0.000002635 -0.000066584 0.000007471 -0.000141528 -0.000148572 0.000094970 -0.000044952 0.000006498 0.000005154 -0.000017519 -0.000028686 -0.000004007 0.000011314 -0.000013748 -0.000036118 0.000009281 0.000005035 0.000006768 0.000005516 -0.000004411 0.000023465 -0.000000025 0.000011721 -0.000007599 0.000001319 0.000004753 -0.000004679 -0.000000778 0.000006602 -0.000008879 0.000020949 -0.000013473 0.000017946 0.000021784 0.000027983 -0.000008941 128.08440000000002 AuxInfo=1/0/N:8,9,6,4,5,7,3,10,1,2/E:(1,2)(4,5)/CRV:8.3,10.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s4s6;s5s6;s1s2s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000296845 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,6,4,5,7,3,10,1,2/E:(1,2)(4,5)/CRV:8.3,10.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s4s6;s5s6;s1s2s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28654.inp" -scrdir="/scratch/" chk=000296845-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 000296845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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| 0.000293 0.000099 0.048556 0.015314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.287642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.3539049149 120 280 120 37 37 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:8,9,6,4,5,7,3,10,1,2/E:(1,2)(4,5)/CRV:8.3,10.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s4s6;s5s6;s1s2s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.318630 0.000000 3.732754 3.030786 0.000000 4.870615 4.345938 1.548556 0.000000 4.639792 3.433905 1.544902 1.547657 0.000000 3.394299 3.326888 2.333316 2.329390 2.324449 0.000000 2.404240 2.487621 1.537379 2.466720 2.487420 1.584705 0.000000 4.590581 4.605725 2.474360 1.538820 2.472760 1.562817 2.414092 0.000000 4.208421 3.184752 2.474510 2.474465 1.536553 1.560348 2.455314 2.425795 0.000000 1.409492 1.252230 2.572089 3.813178 3.330385 2.592393 1.510852 3.822956 3.043873 0.000000 4.090984 3.293980 1.090522 2.327238 2.318239 3.396392 2.308943 3.460791 3.454025 3.000078 0.000000 5.821382 5.281291 2.318143 1.090909 2.325581 3.393206 3.440820 2.318788 3.460653 4.785301 2.715640 0.000000 5.476176 3.920491 2.309726 2.324807 1.090465 3.387593 3.464262 3.461290 2.315337 4.098667 2.696207 2.724727 0.000000 3.345262 3.721603 3.369770 3.371775 3.369465 1.098969 2.286072 2.279217 2.282561 2.926556 4.394005 4.398881 4.396610 0.000000 2.416749 3.303437 2.213072 2.919972 3.399133 2.217770 1.103906 2.642963 3.432261 2.132951 2.758749 3.731793 4.385549 2.659258 0.000000 4.638477 5.130811 2.980641 2.218178 3.412778 2.235194 2.700547 1.105309 3.433103 4.150345 3.812869 2.745998 4.402970 2.678975 2.451836 0.000000 5.507917 5.415198 3.412130 2.216051 2.975131 2.224724 3.425191 1.105297 2.720008 4.734189 4.402184 2.752165 3.812382 2.680284 3.708564 1.797553 0.000000 5.177558 4.210178 3.409312 2.969547 2.214054 2.219058 3.453319 2.712867 1.105326 4.098787 4.394264 3.802089 2.753857 2.680462 4.330767 3.777206 2.538274 0.000000 3.943520 2.541968 2.975564 3.409440 2.204820 2.238813 2.769915 3.434527 1.102833 2.766291 3.794784 4.395965 2.724124 2.696224 3.828485 4.358236 3.785493 1.800384 0.000000 0.996322 2.378958 4.481420 5.709259 5.289087 4.195439 3.268388 5.494120 4.798985 1.970018 4.747497 6.669346 6.025222 4.087635 3.394491 5.609816 6.374195 5.756147 4.324916 0.000000 C8H10O2 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,6,4,5,7,3,10,1,2/E:(1,2)(4,5)/CRV:8.3,10.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s4s6;s5s6;s1s2s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.7262605 1.0899544 1.0074965 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= 3240 NPrTT= 16530 LenC2= 3164 LenP2D= 11758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.19D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.457981293950 -460.528698385837 -0.070717091888 -460.576019991675 -0.047321605838 -460.116599518637 0.459420473039 -460.640985574995 -0.524386056359 -460.676937304529 -0.035951729534 -460.682981211896 -0.006043907368 -460.683182895144 -0.000201683248 -460.683194576315 -0.000011681171 -460.683268144051 -0.000073567736 -460.683268171598 -0.000000027546 -460.683268284849 -0.000000113252 -460.683268304920 -0.000000020071 -460.683268325543 -0.000000020623 -460.683268326355 -0.000000000811 -460.683268326367 -0.000000000012 -460.683268326383 -0.000000000016 -460.683268326 17 4.584788022710e+02 -2.160001798927e+03 6.984858234146e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27413732. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27412945. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.87D-15 1.59D-09 XBig12= 1.03D+02 5.53D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 7.26D+01 3.51D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 2.02D-01 5.64D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 9.00D-05 8.87D-04. 36 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 1.15D-08 1.50D-05. 4 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 1.06D-12 1.23D-07. 1 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 3.20D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.436 0.441 79.917 0.152 1.561 69.856 145.184 1.452 156.202 -1.789 8.234 115.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT535.800S 2018-04-22T03:36:19.000+02:00 -18.80724 -18.76355 -10.03305 -9.92223 -9.91739 -9.90748 -9.90581 -9.90286 -9.90070 -9.89274 -1.01189 -0.93139 -0.83989 -0.69827 -0.67166 -0.64205 -0.57487 -0.51012 -0.48699 -0.48504 -0.47488 -0.44641 -0.41712 -0.40701 -0.38169 -0.37775 -0.35727 -0.32960 -0.32625 -0.32169 -0.31536 -0.29213 -0.28834 -0.27261 -0.23881 -0.23538 -0.22675 -0.05261 0.04093 0.09048 0.09610 0.10079 0.10775 0.11541 0.11939 0.12557 0.12904 0.14070 0.14921 0.16624 0.18027 0.18490 0.19593 0.20575 0.21315 0.23728 0.24130 0.25562 0.26683 0.27280 0.29455 0.30464 0.31295 0.33103 0.34203 0.35260 0.37055 0.38293 0.40112 0.41222 0.41868 0.43310 0.45322 0.46249 0.46452 0.48302 0.48636 0.49969 0.52419 0.54310 0.56055 0.58637 0.62009 0.64669 0.69410 0.71757 0.75387 0.78130 0.80363 0.83009 0.88270 0.90749 0.94858 0.96079 0.98606 1.01092 1.03762 1.05298 1.09307 1.15200 1.17903 1.20690 1.21856 1.24133 1.26124 1.34683 1.36758 1.40271 1.59003 1.74512 22.38499 22.49858 22.57645 22.59527 22.61224 22.65533 22.66061 22.66448 41.46001 41.55369 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 O O C C C C C C C C H H H H H H H H H H -0.425784 -0.231980 -0.265754 -0.233380 -0.207216 -0.245371 -0.166392 -0.456494 -0.477196 0.142848 0.265264 0.254615 0.255238 0.260183 0.263215 0.216608 0.218769 0.209995 0.250575 0.372259 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.053524 -0.231980 -0.000490 0.021235 0.048022 0.014812 0.096822 -0.021117 -0.016626 0.142848 0.00000 -3.37426508e-01 -5.32687303e-01 1.34556315e-02 9.44357205e+01 4.40930648e-01 7.99171217e+01 1.51903250e-01 1.56102293e+00 6.98559875e+01 -18.0865 -6.7659 -0.0002 0.0005 0.0006 12.1982 31.6654 142.6413 175.8620 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 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 31.2627 142.6188 175.8566 343.1230 361.6599 427.6838 434.6601 589.9072 601.7531 645.6787 681.7978 713.1793 792.1106 796.9855 801.5242 869.1541 897.4956 900.9219 906.8206 928.1683 937.6867 973.0728 980.2403 1008.3560 1028.2095 1042.3584 1048.6717 1066.5033 1079.6844 1117.2852 1127.9166 1166.4925 1208.3507 1232.8767 1241.1917 1253.7155 1261.0691 1287.7763 1299.3252 1346.7906 1364.2357 1461.4535 1478.8589 1656.9667 3003.3745 3016.4545 3046.6470 3066.5519 3085.8255 3107.2848 3174.5373 3178.2217 3198.7401 3503.9461 6.8613 4.7329 4.1871 4.7319 6.4441 1.8579 1.9333 2.4187 2.1843 3.3918 3.0950 4.1463 2.1067 2.8533 1.9386 3.1010 2.4742 2.4786 1.9761 2.1878 2.1938 4.0137 1.4341 1.3975 1.7987 1.5458 1.4766 1.2365 1.7209 1.2980 1.3110 1.6599 1.6703 1.5050 1.5790 1.5163 1.6688 1.7291 1.7272 2.5908 1.9463 1.0938 1.1010 8.0220 1.0592 1.0615 1.0852 1.1050 1.1036 1.0914 1.0919 1.0918 1.1014 1.0638 0.0040 0.0567 0.0763 0.3282 0.4966 0.2002 0.2152 0.4959 0.4660 0.8331 0.8477 1.2425 0.7788 1.0678 0.7338 1.3802 1.1742 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