Gaussian 09 GINC-KIMIK2080 CBGUSER 000283972 EM64L-G09RevD.01 26-Mar-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 272.21279999999985 0 1 AuxInfo=1/0/N:20,22,19,21,17,18,15,16,12,14,11,13,9,10,5,6,3,8,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3;s4;s1s2s3;s2s4;s5;s6;s3;s9s11;s8;s10s13;s5;s6;s9;s10;s15;s17s19;s16;s18s21;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18484.inp" -scrdir="/scratch/" chk=000283972.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 000283972 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 5 5 6 6 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 4 7 7 8 5 7 11 6 8 9 15 10 16 13 12 17 14 18 12 23 24 14 25 26 19 27 21 28 20 29 22 30 20 31 33 22 32 34 1.4053 1.4073 1.4054 1.4066 1.4724 1.342 1.4806 1.4116 1.3926 1.4364 1.3861 1.4295 1.4271 1.405 1.4722 1.3865 1.4343 1.4325 1.3575 1.0752 1.0742 1.3808 1.0876 1.0917 1.4059 1.0878 1.3716 1.0908 1.4063 1.0865 1.3722 1.09 1.3966 1.0885 1.0883 1.4273 1.0899 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 4 7 5 5 7 1 1 6 3 3 9 4 4 10 1 1 2 2 2 4 5 5 12 6 6 14 3 3 12 9 9 11 8 8 14 10 10 13 5 5 19 6 6 21 9 9 20 10 10 22 15 15 20 17 17 19 16 16 22 18 18 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 7 11 11 6 8 8 9 15 15 10 16 16 2 3 3 4 13 13 12 17 17 14 18 18 12 23 23 11 24 24 14 25 25 13 26 26 19 27 27 21 28 28 20 29 29 22 30 30 20 31 31 19 33 33 22 32 32 21 34 34 105.2275 105.2544 127.4491 106.0893 126.4616 128.063 109.2629 122.6742 107.131 131.8122 121.0568 114.8197 124.5523 120.628 111.0541 124.245 124.7009 109.2011 127.8848 122.9142 107.8933 120.2901 131.8167 121.1615 117.7568 121.0817 109.7608 121.7801 128.4591 109.1256 122.9053 127.9691 115.8495 120.9952 123.1552 122.581 117.9122 119.5068 118.0122 120.9985 120.9893 119.6991 118.3964 121.9045 118.3624 121.1108 120.5268 120.7193 118.5427 120.738 121.1295 119.1848 119.6857 121.1491 119.197 119.6539 120.3805 120.8953 118.7242 120.8163 120.7023 118.4814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 7 4 4 8 8 7 7 7 7 11 11 5 5 11 11 5 5 7 7 1 1 8 8 1 1 6 6 3 3 15 15 3 3 9 9 4 4 16 16 4 4 10 10 2 2 4 4 5 5 17 17 5 5 12 12 6 6 18 18 6 6 14 14 3 3 23 23 8 8 25 25 5 5 27 27 6 6 28 28 9 9 29 29 10 10 30 30 15 15 31 31 16 16 32 32 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 4 4 7 7 7 7 8 8 5 5 5 5 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 12 12 12 12 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 6 8 2 3 1 3 4 13 9 15 9 15 1 2 1 2 12 23 12 23 10 16 10 16 2 13 2 13 12 17 12 17 19 27 19 27 14 18 14 18 21 28 21 28 14 25 14 25 11 24 11 24 20 29 20 29 13 26 13 26 22 30 22 30 9 24 9 24 10 26 10 26 20 31 20 31 22 32 22 32 19 33 19 33 21 34 21 34 17 33 17 33 18 34 18 34 -179.999 0.0015 -0.0015 -179.9997 0.0009 179.9991 0.0001 -179.9985 179.9924 -0.0002 -0.0034 -179.996 -179.9998 0.0022 -0.0048 179.9972 0.0053 -179.9952 -179.9905 0.009 -179.9983 0.0023 0.0011 -179.9983 -0.0011 179.9976 179.9994 -0.0019 0.0006 -179.9931 179.9942 0.0004 179.9935 -0.0059 0.0017 -179.9977 -0.0004 179.9993 179.999 -0.0012 -179.9994 0.0003 0.0012 -179.999 -179.9998 -0.0004 0.0018 -179.9988 0.0028 -179.9987 179.9955 -0.0059 -0.0024 179.9967 -179.9944 0.0047 0.0005 -179.9999 -179.9993 0.0004 0.0006 -179.9995 -179.9997 0.0003 -0.005 179.9965 179.9955 -0.003 -0.0011 179.9993 179.9995 -0.0001 -0.0019 179.9989 179.9975 -0.0018 -0.0005 179.9993 179.9998 -0.0004 0.0022 -179.9988 -179.9969 0.0021 0.0001 -179.9997 -179.9998 0.0003 -0.0001 -179.999 179.9992 0.0002 -0.0001 179.9997 180.0 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10312 LenP2D= 33384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.21D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01264 0.01526 0.01609 0.01682 0.01706 0.01724 0.01762 0.01763 0.01825 0.01852 0.01897 0.01924 0.01946 0.01950 0.01972 0.01992 0.02048 0.02079 0.02080 0.02080 0.02094 0.02100 0.02131 0.02140 0.02163 0.02170 0.02181 0.02199 0.02259 0.02273 0.02856 0.12982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16042 0.21981 0.22000 0.22421 0.22546 0.22583 0.22872 0.24341 0.24423 0.24534 0.24671 0.24951 0.25000 0.25000 0.25019 0.28832 0.31969 0.33263 0.34016 0.34616 0.34720 0.34785 0.34820 0.34838 0.34996 0.35030 0.35086 0.35157 0.35302 0.36464 0.36633 0.36953 0.37040 0.38143 0.38819 0.39570 0.40513 0.40752 0.41306 0.41779 0.42374 0.43202 0.43861 0.44561 0.44712 0.45301 0.46757 0.47659 0.48195 0.48637 0.48789 0.50318 0.50711 0.57417 RFO step: Lambda=-3.06224002D-05. 1 2 3 0.00147924 0.00000321 0.00000000 0.00000316 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.68658 2.68648 2.68291 2.69090 2.78937 2.58075 2.78249 2.67401 2.62958 2.72397 2.66427 2.75051 2.70792 2.66637 2.77887 2.66585 2.72028 2.71325 2.61468 2.06276 2.06511 2.65158 2.06435 2.06965 2.68161 2.06878 2.63721 2.06863 2.67963 2.07173 2.63815 2.07188 2.68006 2.07167 2.07188 2.71132 2.06958 2.06982 1.84825 1.84849 2.22803 1.87264 2.18251 2.22905 1.90622 2.14791 1.86048 2.31585 2.10685 2.00611 2.17472 2.10236 1.91753 2.17551 2.19014 1.90428 2.23282 2.14608 1.88862 2.09874 2.29583 2.10648 2.05658 2.12013 1.89876 2.15849 2.22593 1.90427 2.17351 2.20541 2.02668 2.11767 2.13884 2.13311 2.06512 2.08495 2.06871 2.11273 2.10175 2.08958 2.07782 2.11578 2.07429 2.10938 2.09951 2.11094 2.07002 2.10222 2.11029 2.08576 2.08713 2.10749 2.08858 2.08712 2.10348 2.09720 2.08250 2.10343 2.09841 2.08134 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 0.00000 -3.14159 3.14156 -0.00002 -0.00002 -3.14159 -3.14159 0.00002 -0.00001 3.14159 0.00003 -3.14157 -3.14155 0.00004 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14158 3.14158 0.00000 3.14157 -0.00002 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00002 -3.14159 -3.14159 -0.00001 0.00000 3.14159 -3.14157 0.00002 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00003 3.14158 3.14157 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00109 0.00006 0.00006 0.00105 -0.00032 0.00022 -0.00060 -0.00018 -0.00102 -0.00020 -0.00035 0.00047 -0.00104 -0.00039 -0.00087 0.00013 -0.00049 -0.00082 0.00072 -0.00055 -0.00050 -0.00022 -0.00021 -0.00005 -0.00095 -0.00023 0.00010 -0.00012 -0.00119 -0.00022 -0.00002 -0.00012 0.00001 -0.00018 -0.00018 -0.00117 -0.00011 -0.00014 0.00027 0.00025 0.00004 0.00001 -0.00005 -0.00019 -0.00007 0.00026 0.00009 0.00009 -0.00017 -0.00022 0.00038 -0.00016 -0.00042 0.00019 0.00023 -0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.68985 2.68719 2.68361 2.69408 2.78758 2.58166 2.77970 2.67325 2.62692 2.72326 2.66390 2.75297 2.70467 2.66503 2.77543 2.66687 2.71899 2.71047 2.61741 2.06130 2.06398 2.65158 2.06378 2.06950 2.67883 2.06833 2.63810 2.06828 2.67627 2.07128 2.63881 2.07165 2.68083 2.07122 2.07143 2.70754 2.06936 2.06943 1.84858 1.84873 2.22796 1.87348 2.18175 2.22761 1.90622 2.14936 1.86016 2.31662 2.10641 2.00493 2.17654 2.10172 1.91677 2.17579 2.19063 1.90449 2.23245 2.14625 1.88935 2.09861 2.29523 2.10570 2.05617 2.12132 1.89805 2.16422 2.22091 1.90374 2.17938 2.20007 2.02631 2.12003 2.13684 2.13383 2.06627 2.08309 2.06896 2.11183 2.10240 2.09001 2.08016 2.11302 2.07433 2.10806 2.10080 2.11154 2.07185 2.09979 2.11064 2.08661 2.08593 2.10743 2.09000 2.08576 2.10382 2.09414 2.08523 2.10311 2.09578 2.08429 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 0.00000 3.14159 -3.14158 0.00000 0.00003 -3.14157 -3.14158 0.00001 0.00000 3.14158 -0.00005 3.14158 3.14156 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00003 3.14159 3.14157 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00005 -3.14157 -3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001188 0.000283 0.008707 0.001479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.217214e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 5 5 6 6 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 4 7 7 8 5 7 11 6 8 9 15 10 16 13 12 17 14 18 12 23 24 14 25 26 19 27 21 28 20 29 22 30 20 31 33 22 32 34 1.4217 1.4216 1.4197 1.424 1.4761 1.3657 1.4724 1.415 1.3915 1.4415 1.4099 1.4555 1.433 1.411 1.4705 1.4107 1.4395 1.4358 1.3836 1.0916 1.0928 1.4032 1.0924 1.0952 1.419 1.0948 1.3956 1.0947 1.418 1.0963 1.396 1.0964 1.4182 1.0963 1.0964 1.4348 1.0952 1.0953 -DE/DX = 0.0011|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0011|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 4 7 5 5 7 1 1 6 3 3 9 4 4 10 1 1 2 2 2 4 5 5 12 6 6 14 3 3 12 9 9 11 8 8 14 10 10 13 5 5 19 6 6 21 9 9 20 10 10 22 15 15 20 17 17 19 16 16 22 18 18 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 7 11 11 6 8 8 9 15 15 10 16 16 2 3 3 4 13 13 12 17 17 14 18 18 12 23 23 11 24 24 14 25 25 13 26 26 19 27 27 21 28 28 20 29 29 22 30 30 20 31 31 19 33 33 22 32 32 21 34 34 105.8972 105.9106 127.6567 107.2946 125.0487 127.7153 109.2184 123.0663 106.5978 132.6885 120.7138 114.9415 124.6025 120.4561 109.8665 124.6476 125.4859 109.1072 127.9314 122.9614 108.21 120.2487 131.5412 120.6924 117.8333 121.4743 108.7911 123.6724 127.5365 109.1064 124.5328 126.3608 116.1201 121.3336 122.5463 122.2184 118.3229 119.4588 118.5283 121.0504 120.4214 119.7242 119.0505 121.2253 118.8481 120.8588 120.2931 120.9478 118.6037 120.4485 120.9109 119.5053 119.5838 120.7502 119.6669 119.5829 120.5208 120.161 119.3182 120.5178 120.2301 119.2521 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 4 4 8 8 7 7 7 7 11 11 5 5 11 11 5 5 7 7 1 1 8 8 1 1 6 6 3 3 15 15 3 3 9 9 4 4 16 16 4 4 10 10 2 2 4 4 5 5 17 17 5 5 12 12 6 6 18 18 6 6 14 14 3 3 23 23 8 8 25 25 5 5 27 27 6 6 28 28 9 9 29 29 10 10 30 30 15 15 31 31 16 16 32 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 4 4 7 7 7 7 8 8 5 5 5 5 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 12 12 12 12 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 6 8 2 3 1 3 4 13 9 15 9 15 1 2 1 2 12 23 12 23 10 16 10 16 2 13 2 13 12 17 12 17 19 27 19 27 14 18 14 18 21 28 21 28 14 25 14 25 11 24 11 24 20 29 20 29 13 26 13 26 22 30 22 30 9 24 9 24 10 26 10 26 20 31 20 31 22 32 22 32 19 33 19 33 21 34 21 34 17 33 17 33 18 34 18 -179.9999 0.0001 -0.0002 180.0004 0.0001 -180.0004 0.0 180.0001 -180.0019 -0.0009 -0.0009 -179.9999 -179.9996 0.001 -0.0007 179.9999 0.0015 180.0012 180.0025 0.0022 180.0001 0.0002 0.0001 -179.9998 -0.0001 -180.0002 180.0 -0.0002 0.0 180.0008 -180.0009 0.0 -180.0011 -0.001 0.0 180.0001 0.0 -179.9999 180.0 0.0 179.9999 0.0 -0.0001 180.0001 -180.0001 -0.0001 0.0001 180.0001 0.001 180.0001 180.0 -0.0008 0.0001 -180.0001 180.0011 0.0009 -0.0001 179.9999 179.9998 -0.0001 0.0 179.9999 -179.9999 0.0 -0.0016 -180.0006 -180.0012 -0.0003 0.0 -180.0 -179.9999 0.0 0.0 180.0 -180.0001 -0.0001 0.0001 -179.9999 -180.0 0.0 -0.0001 -180.0001 180.0001 0.0001 0.0 180.0 180.0001 0.0001 0.0 180.0 -179.9999 0.0001 0.0 -180.0001 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 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AuxInfo=1/0/N:20,22,19,21,17,18,15,16,12,14,11,13,9,10,5,6,3,8,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3;s4;s1s2s3;s2s4;s5;s6;s3;s9s11;s8;s10s13;s5;s6;s9;s10;s15;s17s19;s16;s18s21;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325607 0.000000 2.468532 2.476246 0.000000 1.421675 2.293732 3.591521 0.000000 3.863491 3.091637 1.476073 4.805398 0.000000 2.546511 3.650069 4.931458 1.415023 6.202127 0.000000 1.421625 1.419737 1.365675 2.269225 2.550867 3.653493 0.000000 2.293438 1.423965 3.596170 1.391515 4.460232 2.467233 2.269747 0.000000 4.780906 4.465496 2.339268 5.926012 1.441465 7.270190 3.670762 5.778535 0.000000 3.791610 4.199461 5.985410 2.420288 7.101497 1.455505 4.633043 2.792249 8.303425 0.000000 3.019695 3.845803 1.472429 4.393442 2.374676 5.552721 2.518467 4.765459 2.325689 6.802316 0.000000 4.361967 4.789477 2.322711 5.694988 2.359036 6.906687 3.632861 5.898506 1.470516 8.114653 1.383631 0.000000 3.644759 2.547297 4.935407 2.462450 5.629773 2.931243 3.650612 1.410984 7.012786 2.488936 6.162420 7.254833 0.000000 4.188925 3.756634 5.961404 2.787344 6.836867 2.515871 4.608184 2.388090 8.166589 1.439511 7.029896 8.235590 1.403155 0.000000 4.686072 3.181008 2.643580 5.312021 1.409872 6.723638 3.266620 4.598479 2.478211 7.380377 3.768227 3.698228 5.502439 6.840336 0.000000 3.098955 4.806735 5.559264 2.521637 6.960547 1.432970 4.456590 3.798706 7.837486 2.507246 5.831805 7.215294 4.363885 3.823992 7.691567 0.000000 6.147595 5.550662 3.682118 7.225790 2.473190 8.598039 4.956585 6.932293 1.410707 9.560723 3.709267 2.627530 8.070208 9.304247 2.872214 9.224024 0.000000 5.010444 5.632762 7.323655 3.732145 8.495899 2.476173 5.991814 4.228027 9.657187 1.435788 8.025405 9.371865 3.800456 2.508372 8.813005 2.852423 10.942251 0.000000 6.070208 4.578477 3.869774 6.731061 2.431550 8.142461 4.658762 5.984959 2.823834 8.774678 4.734414 4.271907 6.802621 8.169658 1.419045 9.100867 2.465475 10.209492 0.000000 6.684037 5.584567 4.269375 7.560805 2.821023 8.971756 5.345571 7.008339 2.435394 9.759379 4.712375 3.861790 7.968272 9.294906 2.468348 9.779528 1.418000 11.181089 1.418226 0.000000 4.489418 6.060506 6.953168 3.771533 8.346443 2.446232 5.827303 4.912289 9.232632 2.863003 7.204765 8.586673 5.181083 4.302458 9.036333 1.395550 10.619562 2.458007 10.451171 11.162790 0.000000 5.287054 6.408528 7.731884 4.246552 9.033415 2.834715 6.482871 5.085805 10.062672 2.464148 8.197572 9.577379 4.952907 3.784384 9.537741 2.457611 11.410856 1.396050 10.954407 11.806302 1.434769 0.000000 2.826809 4.287275 2.267557 4.247081 3.421192 5.200323 2.869574 4.926115 3.389156 6.561045 1.091563 2.224032 6.334943 7.009985 4.785931 5.223492 4.743688 7.662608 5.812789 5.796591 6.546136 7.659164 0.000000 5.225464 5.859294 3.383805 6.607269 3.406570 7.741874 4.650227 6.919654 2.275649 9.013681 2.213943 1.092808 8.294245 9.224827 4.687379 7.901899 3.029527 10.217877 5.076482 4.411629 9.238466 10.317937 2.696612 0.000000 4.478658 2.860714 5.336812 3.449502 5.764129 4.023342 4.184577 2.187992 7.195966 3.490330 6.685390 7.645048 1.092405 2.193499 5.364893 5.456129 8.109006 4.699382 6.543348 7.815368 6.251838 5.934794 7.006415 8.718917 0.000000 5.283273 4.686801 6.986753 3.882307 7.777991 3.494354 5.647949 3.391077 9.141856 2.183495 8.099361 9.280772 2.163301 1.095211 7.655658 4.688452 10.228126 2.721262 8.930837 10.123547 4.923553 4.112223 8.102328 10.284663 2.529681 0.000000 4.510806 2.572338 2.978965 4.847290 2.185963 6.221399 3.126090 3.910251 3.476819 6.695617 4.332653 4.543978 4.624857 6.003702 1.094753 7.331344 3.966941 8.129981 2.187561 3.459708 8.618687 8.971953 5.242360 5.589503 4.366605 6.744429 0.000000 2.810490 4.897452 5.135049 2.775869 6.594587 2.185201 4.232110 4.162589 7.304044 3.491937 5.152443 6.519836 5.002694 4.698080 7.494951 1.094671 8.711439 3.947033 8.870808 9.404238 2.174802 3.458760 4.410821 7.107353 6.075426 5.641637 7.289154 0.000000 6.947630 6.565110 4.523752 8.111997 3.473548 9.452151 5.854895 7.920759 2.185989 10.486002 4.243159 2.952530 9.101410 10.304247 3.968500 9.972805 1.096313 11.843097 3.458083 2.186539 11.364531 12.234361 5.175228 2.949460 9.179031 11.251523 5.063206 9.375355 0.000000 5.949842 6.275864 8.168059 4.601708 9.254759 3.468731 6.812459 4.851946 10.480801 2.184224 8.968468 10.292079 4.125055 2.725203 9.441148 3.948813 11.721981 1.096390 10.808250 11.860241 3.455622 2.168490 8.668095 11.174986 4.844979 2.477791 8.671460 5.043421 12.660811 0.000000 6.835400 5.078572 4.799445 7.331207 3.425990 8.720277 5.414038 6.421793 3.920034 9.202097 5.776386 5.366656 7.046896 8.444767 2.178962 9.780893 3.453112 10.634605 1.096282 2.179076 11.095607 11.484055 6.842080 6.168287 6.621069 9.102624 2.513322 9.645472 4.355888 11.142375 0.000000 5.185073 6.967850 7.600163 4.677367 9.038233 3.443526 6.579881 5.901692 9.808735 3.957975 7.663800 9.026665 6.255735 5.397476 9.834204 2.163970 11.213349 3.440523 11.236910 11.858211 1.095174 2.190159 6.886738 9.575815 7.332720 5.998018 9.494937 2.513305 11.888529 4.348574 11.938051 0.000000 7.780020 6.619842 5.363827 8.640488 3.917319 10.053389 6.436503 8.042826 3.430053 10.810223 5.744630 4.787503 8.945360 10.294043 3.455563 10.874805 2.179861 12.236949 2.179156 1.096390 12.257058 12.887015 6.817914 5.189010 8.720377 11.087468 4.357176 10.498875 2.513679 12.891986 2.500724 12.954566 0.000000 6.364847 7.492578 8.817353 5.341823 10.126963 3.929870 7.576180 6.153560 11.144418 3.457805 9.244021 10.626528 5.924614 4.671035 10.629735 3.439726 12.498099 2.165261 12.045668 12.901556 2.189540 1.095300 8.663193 11.339326 6.857627 4.813997 10.050867 4.353425 13.311879 2.503116 12.563952 2.506254 13.982300 0.000000 0.9078600 0.1325697 0.1156779 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10272 LenP2D= 33144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.45D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -918.180778765213 -917.789355135757 0.391423629456 -918.344704522333 -0.555349386577 -918.452190441898 -0.107485919565 -918.515970362013 -0.063779920114 -918.538874508116 -0.022904146103 -918.540750098576 -0.001875590460 -918.541122422936 -0.000372324360 -918.541162345988 -0.000039923052 -918.541165508110 -0.000003162123 -918.541285534160 -0.000120026049 -918.541294102951 -0.000008568792 -918.541291744782 0.000002358170 -918.541294465781 -0.000002720999 -918.541294549004 -0.000000083223 -918.541294550896 -0.000000001892 -918.541294551019 -0.000000000124 -918.541294551031 -0.000000000012 -918.541294551066 -0.000000000035 -918.541294551 19 9.148903960053e+02 -5.246286036647e+03 1.858469187546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75810674e+00 3.18981820e-01 -1.65337389e-04 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000943198 -0.006784695 -0.000002959 -0.004119576 0.005033417 0.000000393 -0.027593880 -0.013746640 0.000006349 0.007731921 0.008439562 -0.000000461 0.007772844 -0.012835469 -0.000007451 -0.010508096 -0.007999453 -0.000000369 0.001290266 -0.001363742 0.000005136 0.009082921 -0.002104085 0.000001255 0.016919262 -0.008547566 -0.000008015 0.009623259 0.011066811 -0.000000505 0.023793264 0.011363867 -0.000002182 -0.019732857 0.010926108 0.000007402 -0.014821205 0.002716891 -0.000001152 0.017073836 0.000958045 0.000000187 0.002493148 0.010914921 0.000002281 -0.018684173 -0.001319370 0.000002377 -0.010349980 -0.000415702 0.000001963 -0.006602018 0.015407811 0.000000175 0.002518884 0.012624776 0.000001527 -0.012913923 -0.001924812 -0.000000942 0.015783606 -0.004919478 -0.000001217 0.011024447 -0.014090689 -0.000000479 0.006172326 -0.010232616 -0.000002805 -0.004373573 -0.012350009 0.000000330 -0.000607216 0.003121299 -0.000000185 0.001580714 0.001863764 0.000000280 0.002350981 0.003332796 0.000000312 -0.000662077 -0.002742377 0.000000245 -0.004923942 -0.004011234 0.000000138 0.002569461 0.003259446 -0.000000175 -0.001774166 0.004980288 -0.000000141 0.000398607 -0.003567432 -0.000000489 -0.004968269 0.002342571 -0.000000529 0.003512006 0.000602994 -0.000000295 0.027593880 0.007827210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.548014266493 -918.548093667936 -0.000079401444 -918.548064688661 0.000028979275 -918.548104785519 -0.000040096858 -918.548228100918 -0.000123315399 -918.548233061377 -0.000004960459 -918.548223205636 0.000009855741 -918.548234851756 -0.000011646120 -918.548235308814 -0.000000457057 -918.548235309406 -0.000000000592 -918.548235309514 -0.000000000108 -918.548235309505 0.000000000009 -918.548235310 12 9.139983399633e+02 -5.215703593846e+03 1.843723479692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.854573 -18.854477 -10.038404 -9.994617 -9.993135 -9.949201 -9.943028 -9.941069 -9.934091 -9.927339 -9.927004 -9.926709 -9.925367 -9.918389 -9.902499 -9.898188 -9.897161 -9.894378 -9.893502 -9.893419 -9.893139 -9.892445 -1.083164 -0.990325 -0.826182 -0.796845 -0.775021 -0.742074 -0.727205 -0.707187 -0.692820 -0.671852 -0.650824 -0.634685 -0.606617 -0.591646 -0.584441 -0.559080 -0.540107 -0.523782 -0.519611 -0.495825 -0.490275 -0.466897 -0.460123 -0.451286 -0.441633 -0.428331 -0.409374 -0.404500 -0.399102 -0.392685 -0.383202 -0.369151 -0.369003 -0.364282 -0.362806 -0.352747 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2018-03-26T18:42:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.234323 -0.239421 0.154555 0.071100 0.118416 0.243954 0.245662 0.196744 0.327837 0.444631 -0.421945 -0.438720 -0.379996 -0.437689 -0.390935 -0.390994 -0.449515 -0.436341 -0.248080 -0.246918 -0.239394 -0.235971 0.261720 0.258502 0.264958 0.250149 0.263622 0.265854 0.247765 0.249675 0.225270 0.239505 0.224434 0.235889 0.00000 -9.94920 -9.94303 -9.94107 -9.93409 -9.92734 -9.92700 -9.92671 -9.92537 -9.91839 -9.90250 -9.89819 -9.89716 -9.89438 -9.89350 -9.89342 -9.89314 -9.89245 -1.08316 -0.99032 -0.82618 -0.79685 -0.77502 -0.74207 -0.72720 -0.70719 -0.69282 -0.67185 -0.65082 -0.63469 -0.60662 -0.59165 -0.58444 -0.55908 -0.54011 -0.52378 -0.51961 -0.49583 -0.49027 -0.46690 -0.46012 -0.45129 -0.44163 -0.42833 -0.40937 -0.40450 -0.39910 -0.39268 -0.38320 -0.36915 -0.36900 -0.36428 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1S|2S|33 H 1S|2S|34 H 1S|2S 1.13239 0.85923 0.95532 0.91091 0.96686 1.16922 1.27945 0.16211 0.35714 0.45390 1.13239 0.85921 0.95523 0.91811 1.05359 1.08184 1.27927 0.24450 0.26812 0.45784 1.17422 0.81383 0.73872 0.50567 0.89082 0.91318 0.84664 -0.11459 -0.18059 0.24146 1.17430 0.81379 0.76683 0.33889 0.87742 0.83215 0.87315 -0.10119 0.12324 0.21722 1.17433 0.81375 0.75040 0.46414 0.88040 0.93181 0.79861 -0.06228 -0.09884 0.22224 1.17429 0.81378 0.74881 0.49329 0.89370 0.93158 0.80253 -0.15044 -0.16955 0.21569 1.17451 0.81377 0.78439 0.30242 0.88172 0.69959 0.88779 -0.08984 0.10359 0.20126 1.17434 0.81391 0.76943 0.31866 0.73694 0.96942 0.86885 -0.05188 -0.01205 0.21010 1.17437 0.81384 0.75536 0.43450 0.92873 0.89719 0.77780 -0.16136 -0.16062 0.22231 1.17435 0.81384 0.75383 0.45362 0.92013 0.90576 0.77940 -0.17596 -0.28008 0.21080 1.17438 0.81405 0.74994 0.55570 0.93271 0.88902 0.78382 0.12003 0.13862 0.26216 1.17440 0.81406 0.75022 0.55672 0.91601 0.91888 0.76928 0.13016 0.14920 0.25538 1.17432 0.81411 0.74645 0.56479 0.91542 0.93251 0.78605 0.04774 0.15136 0.24132 1.17437 0.81403 0.75117 0.56529 0.92229 0.92334 0.76576 0.17370 0.10347 0.24835 1.17437 0.81403 0.75037 0.55825 0.93242 0.92542 0.75813 0.11401 0.10940 0.24600 1.17436 0.81402 0.75147 0.55157 0.93671 0.91996 0.76090 0.11163 0.13158 0.23936 1.17437 0.81405 0.74901 0.56583 0.92822 0.92415 0.76423 0.11198 0.14888 0.25471 1.17438 0.81399 0.75241 0.56567 0.91371 0.94281 0.75449 0.09467 0.17488 0.24631 1.17441 0.81416 0.75303 0.52330 0.90666 0.93152 0.76397 -0.02825 0.14435 0.25847 1.17442 0.81417 0.75431 0.52607 0.93177 0.90918 0.75956 0.13292 -0.01352 0.25390 1.17442 0.81413 0.75538 0.53576 0.91970 0.93563 0.74545 -0.00884 0.12248 0.24100 1.17441 0.81415 0.75478 0.53356 0.94081 0.91157 0.75168 0.14291 -0.03276 0.24340 0.51282 0.23282 0.51381 0.23775 0.50981 0.22814 0.51393 0.23695 0.51515 0.22878 0.51306 0.22269 0.51624 0.24265 0.51524 0.23807 0.51627 0.26314 0.51516 0.24897 0.51641 0.26329 0.51517 0.25159 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.246522 -0.250103 0.170654 0.084195 0.125440 0.246323 0.240801 0.202286 0.317880 0.444311 -0.420431 -0.434318 -0.374075 -0.441776 -0.382397 -0.391562 -0.435438 -0.433331 -0.241612 -0.242787 -0.235117 -0.234521 0.254363 0.248436 0.262052 0.249119 0.256072 0.264255 0.241108 0.246691 0.220594 0.235876 0.220295 0.233239 0.00000 1.83833195e+00 3.29070579e-01 -7.27022816e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6726 0.8364 -0.0002 4.7468 -105.8115 -109.8629 -135.0013 1.9148 0.0007 0.0008 11.0804 7.0290 -18.1094 1.9148 0.0007 0.0008 92.8566 7.9813 -0.1303 17.9079 -5.7847 -0.0400 4.2066 0.2920 -0.0358 0.0009 -9048.0073 -1444.3695 -148.5240 -10.4033 0.1499 7.4480 -0.0066 0.2112 -0.0183 -1733.6563 -1983.7543 -336.4362 0.0058 0.0565 0.6769 0 -918.5482353 7.506E-9 6.203E-4 8.2379882,5.2259001,-13.4638883,1.4236366,0.0005149,0.0005911 C01 [X(C20H12O2)] 1.838332 0.3290706 -0.0000727 @ -0.000632179 -0.000423355 -0.000000294 -0.000709084 -0.000156953 -0.000000201 -0.000889476 -0.000412654 0.000001099 0.000840395 0.001992948 0.000000094 0.000263487 0.000035817 -0.000001165 -0.000291442 -0.001707080 0.000000005 -0.000361512 -0.000152048 0.000001411 0.001648213 -0.000602384 0.000000038 0.000888732 -0.000558955 -0.000001709 0.001091216 0.000810195 -0.000000096 0.001924215 0.000574558 -0.000001656 -0.002135227 0.000443496 0.000002617 -0.000396893 -0.000174280 -0.000000080 -0.000036371 -0.000530538 -0.000000059 -0.000933875 0.000127559 0.000000076 -0.000661365 0.001074730 -0.000000044 -0.000629575 0.001200480 0.000000017 -0.000964686 0.000286533 0.000000079 0.001032714 -0.000093940 0.000000218 0.000000511 -0.001243401 0.000000225 0.001102634 0.000994498 -0.000000018 -0.000554845 -0.001248725 0.000000001 -0.000786377 0.000009394 -0.000000723 0.000758598 0.000130909 0.000000234 0.000288848 -0.000103823 -0.000000003 -0.000146521 0.000050357 0.000000008 -0.000094857 -0.000239604 -0.000000080 0.000288141 -0.000064243 0.000000017 0.000264274 0.000029067 -0.000000043 0.000123899 -0.000240058 0.000000027 -0.000091659 -0.000211983 -0.000000031 -0.000324469 -0.000020763 0.000000070 0.000222155 0.000099456 0.000000003 -0.000097620 0.000324789 -0.000000037 272.21279999999985 AuxInfo=1/0/N:20,22,19,21,17,18,15,16,12,14,11,13,9,10,5,6,3,8,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3;s4;s1s2s3;s2s4;s5;s6;s3;s9s11;s8;s10s13;s5;s6;s9;s10;s15;s17s19;s16;s18s21;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000283972 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:20,22,19,21,17,18,15,16,12,14,11,13,9,10,5,6,3,8,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3;s4;s1s2s3;s2s4;s5;s6;s3;s9s11;s8;s10s13;s5;s6;s9;s10;s15;s17s19;s16;s18s21;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18894.inp" -scrdir="/scratch/" chk=000283972-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 000283972 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002135 0.000620 0.012151 0.002353 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.537121e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.4335654532 244 576 244 74 74 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:20,22,19,21,17,18,15,16,12,14,11,13,9,10,5,6,3,8,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3;s4;s1s2s3;s2s4;s5;s6;s3;s9s11;s8;s10s13;s5;s6;s9;s10;s15;s17s19;s16;s18s21;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325607 0.000000 2.468533 2.476246 0.000000 1.421675 2.293732 3.591521 0.000000 3.863492 3.091637 1.476073 4.805398 0.000000 2.546511 3.650069 4.931458 1.415023 6.202128 0.000000 1.421626 1.419737 1.365675 2.269225 2.550867 3.653493 0.000000 2.293438 1.423965 3.596171 1.391515 4.460233 2.467232 2.269748 0.000000 4.780906 4.465496 2.339267 5.926011 1.441465 7.270190 3.670761 5.778535 0.000000 3.791610 4.199460 5.985410 2.420288 7.101498 1.455505 4.633043 2.792249 8.303424 0.000000 3.019696 3.845803 1.472429 4.393442 2.374677 5.552721 2.518467 4.765460 2.325689 6.802315 0.000000 4.361967 4.789477 2.322711 5.694987 2.359036 6.906687 3.632860 5.898506 1.470515 8.114652 1.383630 0.000000 3.644759 2.547297 4.935407 2.462451 5.629773 2.931243 3.650613 1.410984 7.012786 2.488936 6.162420 7.254833 0.000000 4.188924 3.756634 5.961404 2.787345 6.836867 2.515871 4.608185 2.388090 8.166589 1.439512 7.029896 8.235589 1.403155 0.000000 4.686072 3.181008 2.643579 5.312021 1.409871 6.723638 3.266620 4.598479 2.478211 7.380377 3.768227 3.698228 5.502439 6.840336 0.000000 3.098955 4.806734 5.559264 2.521637 6.960547 1.432970 4.456590 3.798706 7.837485 2.507246 5.831805 7.215294 4.363884 3.823992 7.691566 0.000000 6.147595 5.550662 3.682118 7.225790 2.473190 8.598040 4.956585 6.932294 1.410707 9.560723 3.709267 2.627530 8.070209 9.304248 2.872214 9.224024 0.000000 5.010444 5.632761 7.323655 3.732144 8.495899 2.476173 5.991814 4.228026 9.657186 1.435787 8.025405 9.371864 3.800455 2.508372 8.813005 2.852423 10.942251 0.000000 6.070208 4.578478 3.869774 6.731061 2.431550 8.142461 4.658761 5.984959 2.823834 8.774678 4.734413 4.271907 6.802622 8.169658 1.419045 9.100867 2.465475 10.209492 0.000000 6.684037 5.584568 4.269375 7.560805 2.821023 8.971756 5.345571 7.008339 2.435394 9.759379 4.712375 3.861790 7.968272 9.294907 2.468348 9.779528 1.418000 11.181089 1.418226 0.000000 4.489417 6.060505 6.953167 3.771533 8.346443 2.446232 5.827303 4.912289 9.232631 2.863002 7.204765 8.586672 5.181082 4.302458 9.036333 1.395550 10.619562 2.458007 10.451171 11.162789 0.000000 5.287054 6.408528 7.731884 4.246553 9.033415 2.834715 6.482872 5.085804 10.062672 2.464148 8.197572 9.577379 4.952907 3.784384 9.537742 2.457611 11.410856 1.396051 10.954407 11.806302 1.434769 0.000000 2.826810 4.287275 2.267558 4.247081 3.421193 5.200324 2.869574 4.926116 3.389156 6.561045 1.091564 2.224032 6.334943 7.009986 4.785931 5.223491 4.743689 7.662608 5.812789 5.796592 6.546136 7.659164 0.000000 5.225464 5.859294 3.383805 6.607268 3.406570 7.741874 4.650226 6.919655 2.275648 9.013681 2.213943 1.092808 8.294245 9.224827 4.687378 7.901899 3.029526 10.217877 5.076481 4.411629 9.238466 10.317937 2.696613 0.000000 4.478658 2.860714 5.336813 3.449502 5.764129 4.023342 4.184577 2.187991 7.195966 3.490331 6.685390 7.645048 1.092405 2.193500 5.364893 5.456129 8.109006 4.699382 6.543349 7.815368 6.251838 5.934794 7.006416 8.718917 0.000000 5.283273 4.686801 6.986753 3.882307 7.777991 3.494354 5.647949 3.391077 9.141855 2.183496 8.099361 9.280771 2.163300 1.095211 7.655658 4.688452 10.228126 2.721262 8.930837 10.123547 4.923554 4.112224 8.102328 10.284663 2.529681 0.000000 4.510806 2.572339 2.978965 4.847290 2.185963 6.221399 3.126090 3.910251 3.476819 6.695617 4.332653 4.543978 4.624857 6.003702 1.094754 7.331344 3.966942 8.129981 2.187562 3.459708 8.618686 8.971953 5.242361 5.589503 4.366605 6.744429 0.000000 2.810490 4.897451 5.135049 2.775869 6.594588 2.185200 4.232110 4.162589 7.304044 3.491936 5.152444 6.519835 5.002693 4.698079 7.494951 1.094671 8.711439 3.947032 8.870808 9.404238 2.174801 3.458759 4.410822 7.107354 6.075425 5.641637 7.289154 0.000000 6.947630 6.565111 4.523751 8.111997 3.473548 9.452151 5.854894 7.920760 2.185989 10.486002 4.243158 2.952531 9.101410 10.304247 3.968499 9.972805 1.096313 11.843097 3.458082 2.186539 11.364531 12.234361 5.175228 2.949460 9.179031 11.251523 5.063206 9.375356 0.000000 5.949842 6.275863 8.168059 4.601708 9.254760 3.468731 6.812459 4.851945 10.480801 2.184224 8.968468 10.292078 4.125055 2.725203 9.441149 3.948813 11.721981 1.096391 10.808250 11.860241 3.455623 2.168491 8.668095 11.174987 4.844980 2.477791 8.671459 5.043421 12.660811 0.000000 6.835400 5.078572 4.799445 7.331207 3.425989 8.720276 5.414037 6.421793 3.920035 9.202097 5.776386 5.366656 7.046897 8.444767 2.178962 9.780892 3.453113 10.634605 1.096282 2.179076 11.095606 11.484055 6.842080 6.168287 6.621068 9.102623 2.513322 9.645472 4.355888 11.142374 0.000000 5.185073 6.967850 7.600163 4.677367 9.038233 3.443526 6.579882 5.901692 9.808735 3.957974 7.663800 9.026665 6.255734 5.397475 9.834204 2.163970 11.213350 3.440523 11.236910 11.858211 1.095174 2.190158 6.886738 9.575815 7.332720 5.998017 9.494937 2.513305 11.888529 4.348574 11.938051 0.000000 7.780021 6.619842 5.363827 8.640488 3.917319 10.053389 6.436502 8.042827 3.430054 10.810223 5.744630 4.787503 8.945360 10.294043 3.455563 10.874805 2.179861 12.236949 2.179155 1.096390 12.257058 12.887015 6.817915 5.189009 8.720377 11.087468 4.357176 10.498875 2.513680 12.891986 2.500725 12.954566 0.000000 6.364847 7.492577 8.817353 5.341824 10.126963 3.929870 7.576180 6.153560 11.144418 3.457805 9.244022 10.626528 5.924613 4.671035 10.629736 3.439727 12.498100 2.165261 12.045668 12.901556 2.189540 1.095300 8.663193 11.339326 6.857628 4.813998 10.050867 4.353424 13.311879 2.503116 12.563952 2.506254 13.982301 0.000000 C20H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:20,22,19,21,17,18,15,16,12,14,11,13,9,10,5,6,3,8,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3;s4;s1s2s3;s2s4;s5;s6;s3;s9s11;s8;s10s13;s5;s6;s9;s10;s15;s17s19;s16;s18s21;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9078600 0.1325697 0.1156779 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= 12246 NPrTT= 64044 LenC2= 10272 LenP2D= 33144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.45D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -918.203666059332 -917.736273281255 0.467392778077 -918.330015225615 -0.593741944360 -918.463606072847 -0.133590847233 -918.519356551802 -0.055750478955 -918.545236910838 -0.025880359036 -918.547648579586 -0.002411668747 -918.548067399276 -0.000418819691 -918.548122364927 -0.000054965651 -918.548127153296 -0.000004788369 -918.548228377965 -0.000101224669 -918.548235561421 -0.000007183455 -918.548231035180 0.000004526240 -918.548236552543 -0.000005517363 -918.548236730712 -0.000000178168 -918.548236736714 -0.000000006003 -918.548236737096 -0.000000000382 -918.548236737090 0.000000000006 -918.548236737087 0.000000000003 -918.548236737 19 9.139983386321e+02 -5.215703652855e+03 1.843723512032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 1.55D+03 2.86D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 3.72D+02 4.38D+00. 102 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 2.01D+00 1.49D-01. 102 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.20D-03 2.71D-03. 91 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.33D-07 5.44D-05. 20 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.78D-11 5.32D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 3.41D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 521 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 459.611 10.014 241.131 -0.013 -0.004 82.451 876.311 18.263 565.443 -0.024 -0.010 124.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3479.400S 2018-03-26T18:57:11.000+02:00 -18.85457 -18.85448 -10.03840 -9.99462 -9.99314 -9.94920 -9.94303 -9.94107 -9.93409 -9.92734 -9.92700 -9.92671 -9.92537 -9.91839 -9.90250 -9.89819 -9.89716 -9.89438 -9.89350 -9.89342 -9.89314 -9.89245 -1.08316 -0.99032 -0.82618 -0.79685 -0.77502 -0.74207 -0.72720 -0.70719 -0.69282 -0.67185 -0.65082 -0.63469 -0.60662 -0.59165 -0.58444 -0.55908 -0.54011 -0.52378 -0.51961 -0.49583 -0.49027 -0.46690 -0.46012 -0.45129 -0.44163 -0.42833 -0.40937 -0.40450 -0.39910 -0.39268 -0.38320 -0.36915 -0.36900 -0.36428 -0.36281 -0.35275 -0.35148 -0.34922 -0.33929 -0.32835 -0.32267 -0.31971 -0.30989 -0.29959 -0.28311 -0.28250 -0.26762 -0.24502 -0.23359 -0.21676 -0.18727 -0.17345 -0.09116 -0.07762 -0.05993 -0.03009 -0.02579 0.01341 0.02652 0.03046 0.04138 0.06819 0.07541 0.09352 0.10354 0.11470 0.11764 0.11935 0.12253 0.13152 0.13325 0.13489 0.13523 0.14059 0.14621 0.16155 0.16356 0.17077 0.18189 0.19342 0.19869 0.20772 0.21174 0.21984 0.22125 0.22784 0.23180 0.23339 0.24441 0.24732 0.25641 0.26054 0.26713 0.28033 0.28403 0.28698 0.29918 0.30580 0.31647 0.31762 0.32361 0.32877 0.33029 0.33539 0.34150 0.34380 0.34740 0.35793 0.36179 0.36243 0.36503 0.36883 0.37157 0.37471 0.37477 0.38021 0.38767 0.38850 0.39879 0.40032 0.40256 0.40528 0.41022 0.42030 0.42197 0.42599 0.43542 0.43719 0.44562 0.44778 0.45430 0.45614 0.45908 0.47271 0.48094 0.50644 0.52940 0.53623 0.53772 0.54979 0.56144 0.56348 0.56711 0.58994 0.60253 0.61377 0.62450 0.62895 0.63136 0.63617 0.66266 0.68843 0.69797 0.70350 0.71876 0.74338 0.75582 0.75819 0.76670 0.77560 0.78792 0.80019 0.83471 0.85085 0.87492 0.90507 0.91325 0.93439 0.93542 0.94453 0.95265 0.96908 0.97594 0.98227 0.98850 1.00556 1.01704 1.04094 1.05806 1.07932 1.10935 1.11620 1.14155 1.14768 1.16862 1.17294 1.19079 1.20074 1.21705 1.25320 1.26203 1.28243 1.29440 1.34728 1.39730 1.41039 1.44962 1.47617 1.74940 1.80506 22.23600 22.33149 22.44651 22.47333 22.52163 22.54562 22.54860 22.55549 22.59797 22.59991 22.63155 22.66397 22.69360 22.69885 22.70490 22.73777 22.74074 22.76862 22.78356 22.81058 41.49504 41.53343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.246523 -0.250103 0.170652 0.084194 0.125446 0.246326 0.240803 0.202285 0.317879 0.444313 -0.420432 -0.434320 -0.374074 -0.441778 -0.382400 -0.391564 -0.435437 -0.433332 -0.241611 -0.242787 -0.235119 -0.234522 0.254363 0.248436 0.262052 0.249120 0.256073 0.264255 0.241108 0.246691 0.220593 0.235876 0.220296 0.233240 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 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.246523 -0.250103 0.170652 0.084194 0.125446 0.246326 0.240803 0.202285 0.317879 0.444313 -0.166068 -0.185883 -0.112022 -0.192658 -0.126328 -0.127309 -0.194329 -0.186640 -0.021018 -0.022492 0.000758 -0.001282 0.00000 -1.83785403e+00 3.31709641e-01 7.24399604e-05 4.59610762e+02 1.00143672e+01 2.41131386e+02 -1.28833455e-02 -3.89296975e-03 8.24505637e+01 -0.0011 -0.0008 0.0005 2.5396 4.9953 17.1045 35.6932 58.2834 58.3747 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5672 58.2759 58.3538 105.3508 150.8634 154.4080 166.3039 227.9721 257.2545 274.2947 285.4251 316.4351 320.1020 421.1790 423.8364 440.9583 458.8659 493.3876 502.9993 520.7613 545.6535 556.0000 572.6671 581.3723 611.0159 633.1393 652.3054 657.9633 690.5519 733.8357 744.7322 748.7015 755.4065 763.8640 772.6998 775.1128 803.3322 814.9639 853.7966 859.0261 880.9683 882.4652 925.9637 936.4296 945.8023 947.2879 971.6431 972.6761 980.2410 997.2773 1007.1165 1017.4738 1024.0658 1056.5207 1071.8913 1109.2445 1127.4936 1140.1183 1157.1186 1168.5072 1176.0383 1212.1459 1224.9827 1239.4320 1254.0376 1269.9116 1304.8300 1339.2460 1369.8252 1401.0775 1402.1754 1425.3069 1442.9935 1448.0509 1449.7986 1455.3574 1516.3119 1530.0390 1581.0628 1585.9250 1605.0786 1613.5016 1651.0644 1704.7735 3118.6365 3127.2138 3130.9855 3140.2391 3146.8367 3147.3312 3155.0553 3161.5434 3169.5978 3170.9974 3185.1459 3202.2211 6.3912 5.5630 4.4344 4.9553 6.1159 6.4546 4.9567 4.0444 5.2560 6.1531 5.2909 5.8341 6.3579 3.1212 2.9085 4.6764 7.3736 6.9126 3.6629 6.1535 5.8736 3.7940 3.2622 6.8901 6.7765 6.9282 4.0958 4.7309 6.9876 6.8921 6.2746 1.8203 1.3954 1.3817 2.6810 11.9390 1.8818 1.4188 5.0442 4.7455 1.4938 1.5383 1.3218 6.7804 1.3350 1.4177 7.3325 1.3912 1.3177 1.3375 6.7384 2.1873 2.4510 3.8556 1.5380 1.5471 2.0345 1.3559 1.8952 1.1148 1.0968 2.5242 1.6881 2.1279 3.4979 1.8285 1.9530 2.4356 2.1418 3.4788 4.9737 5.3118 2.9618 2.6439 2.5435 3.8313 5.0283 4.9970 7.2516 6.4690 6.7634 7.3125 8.4589 11.4128 1.0851 1.0868 1.0903 1.0890 1.0898 1.0949 1.0951 1.0990 1.1006 1.0894 1.0964 1.1046 0.0048 0.0111 0.0089 0.0324 0.0820 0.0907 0.0808 0.1238 0.2049 0.2728 0.2540 0.3442 0.3838 0.3262 0.3078 0.5357 0.9147 0.9914 0.5460 0.9832 1.0304 0.6910 0.6303 1.3721 1.4906 1.6363 1.0268 1.2067 1.9632 2.1867 2.0504 0.6012 0.4691 0.4750 0.9431 4.2262 0.7155 0.5552 2.1665 2.0632 0.6831 0.7058 0.6677 3.5031 0.7036 0.7495 4.0787 0.7755 0.7460 0.7838 4.0269 1.3341 1.5144 2.5357 1.0412 1.1216 1.5238 1.0385 1.4951 0.8968 0.8938 2.1852 1.4925 1.9260 3.2410 1.7374 1.9592 2.5738 2.3678 4.0235 5.7615 6.3578 3.6335 3.2663 3.1499 4.7812 6.8116 6.8923 10.6803 9.5863 10.2662 11.2164 13.5860 19.5422 6.2181 6.2621 6.2972 6.3272 6.3585 6.3901 6.4225 6.4719 6.5149 6.4541 6.5538 6.6733 0.4292 0.1117 0.1190 0.0089 0.1032 0.3944 0.2614 8.0773 0.2165 0.4253 0.2686 0.1948 3.8381 2.9739 10.0024 1.5153 0.4237 1.8021 1.4070 0.3725 0.2490 14.6561 4.5053 4.7883 2.2206 2.8916 0.4046 3.7911 27.7823 53.0790 0.6055 6.4603 15.3244 99.3094 19.8897 105.5949 39.7289 104.9962 7.5120 4.6679 5.1247 1.3147 0.0819 127.7716 0.5421 5.9868 231.9421 3.7278 0.0036 0.0000 57.3640 4.8865 25.1436 52.1436 5.8268 50.4745 14.2974 3.1918 3.0205 1.9423 0.1718 24.9780 44.4788 43.9493 179.4070 66.4724 4.4795 23.0668 142.8735 10.9710 12.2586 2.7885 13.8761 4.8460 41.1006 77.4213 16.2315 7.9790 11.0166 1.9722 10.6646 2.0762 79.4199 1010.7980 0.6007 1.5061 15.1519 6.7857 6.6978 40.6058 21.6390 28.5540 24.6917 3.3163 1.9774 10.5214 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.21 0.00 0.00 0.15 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.20 0.00 0.00 -0.18 0.00 0.00 -0.16 0.00 0.00 -0.25 0.00 0.00 -0.17 0.00 0.00 -0.24 0.00 0.00 0.20 0.00 0.00 -0.02 0.00 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