Gaussian 09 GINC-KIMIK2074 CBGUSER 000279663 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:11,12,20,17,18,19,13,14,15,16,9,10,5,8,6,7,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:39OO1NCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s4;s7;s6;s6;s3;s3;s9;s10;s8;s8;s13s14;s15;s16;s18s19;s5;s5;s9;s10;s1;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32376.inp" -scrdir="/scratch/" chk=000279663.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 000279663 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 R39 R40 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 25 7 5 11 12 5 6 7 21 22 9 10 8 15 16 13 23 14 24 26 27 28 29 30 31 17 32 17 33 18 34 19 35 36 20 37 20 38 39 1.438 1.0009 1.2125 1.4981 1.4951 1.4928 1.5474 1.5202 1.5595 1.1115 1.1143 1.4018 1.4029 1.4895 1.4024 1.3998 1.3975 1.0936 1.3971 1.0906 1.1 1.1015 1.1022 1.1057 1.0993 1.1011 1.398 1.0889 1.3988 1.0886 1.397 1.0906 1.3985 1.094 1.0884 1.3996 1.0887 1.3981 1.0886 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 4 5 5 11 1 1 1 5 5 6 3 3 3 4 4 21 4 4 9 2 2 4 7 7 15 6 6 13 6 6 14 3 3 3 26 26 27 3 3 3 29 29 30 9 9 17 10 10 17 8 8 18 8 8 19 13 13 14 15 15 20 16 16 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 25 11 12 12 5 6 7 6 7 7 4 21 22 21 22 22 9 10 10 4 8 8 15 16 16 13 23 23 14 24 24 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 17 33 33 18 34 34 19 35 35 14 36 36 20 37 37 20 38 38 19 39 39 110.8228 110.2324 111.4303 110.108 105.5224 107.6771 107.2686 111.7864 113.3021 110.8789 110.2265 109.2019 113.5439 109.5079 107.399 106.8507 119.6315 120.8254 119.541 116.7509 123.3372 119.8692 119.5785 119.9325 120.4407 120.2039 119.3907 120.4009 120.1158 120.2914 119.5917 114.8236 109.2996 108.8495 108.4483 107.9464 107.2067 109.3591 114.872 108.6229 107.5362 107.4808 108.7286 120.1283 119.7954 120.076 120.1928 119.8103 119.9969 119.6178 120.2265 120.1557 119.6042 119.8097 120.586 119.8162 120.1064 120.0772 120.0957 119.8548 120.0487 120.1356 119.7923 120.0706 120.0989 119.9038 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 10 10 4 4 9 9 2 2 4 4 7 7 16 16 7 7 15 15 6 6 23 23 6 6 24 24 9 9 32 32 10 10 33 33 8 8 34 34 8 8 35 35 15 15 37 37 16 16 38 38 1 1 1 3 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 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 7 4 21 22 4 21 22 26 27 28 26 27 28 29 30 31 29 30 31 3 21 22 3 21 22 3 21 22 9 10 9 10 9 10 2 8 2 8 2 8 13 23 13 23 14 24 14 24 15 16 15 16 18 34 18 34 19 35 19 35 17 32 17 32 17 33 17 33 14 36 14 36 13 36 13 36 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 39 -127.958 112.517 -6.8753 158.2611 37.9183 -81.1978 -79.1724 160.4849 41.3687 60.175 -61.9257 -178.7173 -63.1652 174.7341 57.9425 51.5335 -69.4572 168.5585 174.1715 53.1808 -68.8035 84.019 -155.8225 -40.1457 -159.2115 -39.0531 76.6238 -33.051 87.1074 -157.2158 -9.3878 170.0745 -124.8469 54.6155 107.6787 -72.859 1.116 178.8201 117.1581 -65.1379 -116.2007 61.5033 179.9554 0.7224 0.486 -178.7469 -179.9439 0.4286 -0.481 179.8914 89.7481 -87.737 -87.7978 94.7172 -178.3872 1.6362 -0.9152 179.1081 178.4499 -1.4148 0.9869 -178.8779 -0.1798 179.9972 179.0453 -0.7777 0.1702 -179.8989 179.8003 -0.2688 -0.1342 -179.9822 179.6883 -0.1597 0.1389 179.987 -179.7919 0.0562 0.3198 -179.9894 -179.7036 -0.0128 -0.4642 179.9872 179.3995 -0.1491 0.1972 179.877 -179.4931 0.1868 -0.1249 -179.8044 179.4225 -0.2571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11548 LenP2D= 37579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.09D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00347 0.00426 0.00468 0.00650 0.00779 0.01363 0.01635 0.01768 0.01958 0.02070 0.02071 0.02097 0.02098 0.02103 0.02107 0.02109 0.02111 0.02113 0.02113 0.02117 0.02118 0.02121 0.02144 0.02191 0.02304 0.02762 0.03292 0.05061 0.05390 0.06170 0.06869 0.06924 0.07107 0.07245 0.08251 0.09731 0.09932 0.13285 0.15480 0.15647 0.15880 0.15973 0.15984 0.15997 0.16000 0.16000 0.16001 0.16002 0.16008 0.16017 0.16045 0.16066 0.16106 0.16212 0.16298 0.17996 0.18117 0.20939 0.21754 0.21981 0.22030 0.22097 0.22531 0.23553 0.24109 0.24311 0.24842 0.26636 0.28763 0.30377 0.31385 0.31673 0.32148 0.32247 0.32630 0.32848 0.33211 0.33448 0.33542 0.33594 0.33676 0.33717 0.33957 0.34709 0.34747 0.34906 0.34938 0.34955 0.34967 0.34981 0.35005 0.35154 0.35329 0.36902 0.39467 0.41635 0.41714 0.41800 0.42608 0.43927 0.45535 0.45630 0.45802 0.45942 0.46037 0.46223 0.46702 0.46903 0.48015 0.79110 RFO step: Lambda=-1.00942752D-07. 1 2 0.00105040 0.00000049 0.00000033 0.00000003 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 R39 R40 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 A63 A64 A65 A66 A67 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 2.76227 1.89808 2.40309 2.80003 2.79987 2.80252 2.92865 2.94799 2.98159 2.08737 2.11348 2.67538 2.68259 2.82186 2.68842 2.68418 2.67043 2.06612 2.66837 2.07054 2.11309 2.09030 2.08689 2.07638 2.10997 2.08804 2.67085 2.07109 2.67200 2.07085 2.66278 2.06907 2.66760 2.07121 2.07088 2.67567 2.06999 2.67317 2.07061 2.07103 1.84364 1.92370 2.01074 1.93561 1.87265 1.91358 1.85675 1.90555 2.05957 1.85265 2.03261 1.87214 1.96090 1.89661 1.82910 1.86564 2.07998 2.12727 2.07584 2.01377 2.09153 2.16968 2.04810 2.14795 2.08633 2.10331 2.06685 2.11280 2.10327 2.10392 2.07589 1.97228 1.92338 1.91077 1.88214 1.88435 1.88871 1.92823 1.96530 1.89704 1.87529 1.90008 1.89677 2.10045 2.08749 2.09523 2.09954 2.08746 2.09619 2.09945 2.07447 2.10923 2.09205 2.06532 2.12166 2.08396 2.10029 2.09894 2.09464 2.09247 2.09607 2.10153 2.08836 2.09322 2.09176 2.09477 2.09656 -2.51686 1.69889 -0.29737 3.00350 0.87518 -1.17003 -1.07336 3.08150 1.03629 1.11605 -0.99090 -3.06628 -1.13181 3.04443 0.96905 1.00453 -1.09235 3.08829 -3.07843 1.10788 -0.99467 1.38276 -2.78501 -0.79557 -2.82780 -0.71239 1.27705 -0.71187 1.40354 -2.89021 -0.01798 3.10788 -2.06491 1.06096 1.98092 -1.17641 0.27684 -3.00285 2.37972 -0.89997 -1.76058 1.24292 3.13152 0.01221 0.00519 -3.11412 -3.13052 0.02660 -0.00463 -3.13068 0.64249 -2.45561 -2.35523 0.82986 -3.13502 0.01524 -0.03532 3.11493 3.11519 0.06995 0.01800 -3.02724 -0.00165 -3.13639 3.11707 -0.01767 0.00051 -3.13710 3.12682 -0.01080 -0.00252 3.14066 3.13219 -0.00781 0.00308 -3.14010 3.14068 -0.00251 0.02283 -3.12294 -3.12759 0.00982 0.01169 -3.11704 3.05374 -0.07499 0.00701 3.13456 -3.13040 -0.00285 -0.02434 3.13131 3.10435 -0.02318 0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00006 0.00005 0.00006 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00002 -0.00005 0.00002 0.00005 0.00002 0.00002 -0.00006 -0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00005 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00002 -0.00006 -0.00005 0.00016 0.00004 -0.00007 -0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00005 -0.00004 0.00008 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00007 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0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00011 -0.00011 -0.00011 0.00003 0.00002 -0.00007 0.00044 0.00004 -0.00007 -0.00036 -0.00009 0.00011 -0.00012 0.00007 0.00002 0.00003 -0.00008 0.00009 -0.00001 0.00032 0.00001 -0.00031 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00004 -0.00009 0.00013 -0.00005 0.00004 0.00000 -0.00004 0.00005 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00006 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00011 0.00008 0.00030 0.00103 0.00091 0.00088 0.00088 0.00077 0.00074 -0.00017 -0.00017 -0.00013 0.00005 0.00004 0.00009 0.00138 0.00124 0.00127 0.00117 0.00102 0.00105 -0.00011 0.00002 0.00010 -0.00016 -0.00003 0.00004 -0.00066 -0.00052 -0.00045 -0.00124 -0.00121 -0.00125 -0.00122 -0.00095 -0.00092 -0.00020 -0.00010 0.00013 0.00023 -0.00016 -0.00005 0.00009 0.00007 0.00006 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00102 0.00094 0.00089 0.00081 -0.00010 -0.00017 -0.00003 -0.00010 0.00009 -0.00028 0.00001 -0.00036 -0.00006 -0.00009 -0.00004 -0.00007 -0.00003 -0.00006 -0.00006 -0.00009 0.00002 0.00002 0.00005 0.00005 0.00003 0.00003 0.00006 0.00006 0.00002 0.00007 0.00009 0.00014 0.00002 0.00001 0.00041 0.00039 0.00002 0.00012 -0.00003 0.00007 -0.00004 -0.00014 -0.00002 -0.00013 2.76226 1.89813 2.40301 2.79998 2.79996 2.80262 2.92847 2.94816 2.98167 2.08737 2.11354 2.67542 2.68256 2.82194 2.68845 2.68418 2.67040 2.06614 2.66837 2.07056 2.11311 2.09027 2.08687 2.07638 2.10996 2.08802 2.67087 2.07110 2.67203 2.07085 2.66280 2.06907 2.66760 2.07123 2.07088 2.67568 2.06999 2.67317 2.07062 2.07104 1.84353 1.92359 2.01063 1.93564 1.87267 1.91351 1.85720 1.90560 2.05950 1.85230 2.03251 1.87225 1.96077 1.89668 1.82912 1.86567 2.07990 2.12736 2.07582 2.01409 2.09153 2.16937 2.04810 2.14795 2.08633 2.10333 2.06682 2.11281 2.10326 2.10397 2.07585 1.97227 1.92334 1.91077 1.88217 1.88438 1.88869 1.92823 1.96526 1.89696 1.87542 1.90002 1.89681 2.10044 2.08745 2.09528 2.09957 2.08741 2.09620 2.09946 2.07445 2.10924 2.09203 2.06537 2.12165 2.08393 2.10031 2.09894 2.09461 2.09250 2.09606 2.10156 2.08835 2.09321 2.09177 2.09480 2.09653 -2.51675 1.69898 -0.29707 3.00453 0.87609 -1.16915 -1.07248 3.08227 1.03703 1.11588 -0.99107 -3.06641 -1.13176 3.04447 0.96914 1.00592 -1.09111 3.08955 -3.07726 1.10890 -0.99362 1.38265 -2.78498 -0.79548 -2.82796 -0.71242 1.27709 -0.71253 1.40302 -2.89066 -0.01922 3.10667 -2.06616 1.05974 1.97997 -1.17732 0.27663 -3.00295 2.37984 -0.89974 -1.76073 1.24287 3.13161 0.01228 0.00525 -3.11408 -3.13057 0.02659 -0.00464 -3.13066 0.64351 -2.45466 -2.35434 0.83067 -3.13512 0.01506 -0.03535 3.11483 3.11528 0.06967 0.01802 -3.02759 -0.00171 -3.13648 3.11703 -0.01774 0.00048 -3.13716 3.12675 -0.01089 -0.00250 3.14068 3.13224 -0.00777 0.00311 -3.14007 3.14073 -0.00245 0.02285 -3.12287 -3.12751 0.00996 0.01171 -3.11703 3.05415 -0.07459 0.00702 3.13467 -3.13043 -0.00278 -0.02438 3.13117 3.10433 -0.02331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.004788 0.001050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.635989e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 25 7 5 11 12 5 6 7 21 22 9 10 8 15 16 13 23 14 24 26 27 28 29 30 31 17 32 17 33 18 34 19 35 36 20 37 20 38 39 1.4617 1.0044 1.2717 1.4817 1.4816 1.483 1.5498 1.56 1.5778 1.1046 1.1184 1.4157 1.4196 1.4933 1.4227 1.4204 1.4131 1.0933 1.412 1.0957 1.1182 1.1061 1.1043 1.0988 1.1166 1.1049 1.4134 1.096 1.414 1.0958 1.4091 1.0949 1.4116 1.096 1.0959 1.4159 1.0954 1.4146 1.0957 1.0959 -DE/DX = 0.0|-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 = 0.0001|-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 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 A63 A64 A65 A66 A67 4 5 5 11 1 1 1 5 5 6 3 3 3 4 4 21 4 4 9 2 2 4 7 7 15 6 6 13 6 6 14 3 3 3 26 26 27 3 3 3 29 29 30 9 9 17 10 10 17 8 8 18 8 8 19 13 13 14 15 15 20 16 16 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 25 11 12 12 5 6 7 6 7 7 4 21 22 21 22 22 9 10 10 4 8 8 15 16 16 13 23 23 14 24 24 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 17 33 33 18 34 34 19 35 35 14 36 36 20 37 37 20 38 38 19 39 39 105.6327 110.2198 115.2071 110.9025 107.2949 109.6401 106.3842 109.1802 118.0048 106.1492 116.4598 107.2656 112.351 108.6678 104.7998 106.8933 119.174 121.8834 118.9366 115.3805 119.8356 124.3135 117.3473 123.0683 119.538 120.5107 118.422 121.0547 120.5086 120.5456 118.9399 113.0032 110.2014 109.479 107.8388 107.9652 108.215 110.4794 112.6034 108.6926 107.4459 108.8663 108.6766 120.3467 119.6044 120.0477 120.2946 119.6024 120.1026 120.2894 118.8585 120.8502 119.8654 118.334 121.5622 119.402 120.3375 120.2605 120.0143 119.8896 120.0957 120.4088 119.6541 119.9329 119.8492 120.0217 120.1242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 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 25 25 25 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 10 10 4 4 9 9 2 2 4 4 7 7 16 16 7 7 15 15 6 6 23 23 6 6 24 24 9 9 32 32 10 10 33 33 8 8 34 34 8 8 35 35 15 15 37 37 16 16 38 1 1 1 3 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 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 7 4 21 22 4 21 22 26 27 28 26 27 28 29 30 31 29 30 31 3 21 22 3 21 22 3 21 22 9 10 9 10 9 10 2 8 2 8 2 8 13 23 13 23 14 24 14 24 15 16 15 16 18 34 18 34 19 35 19 35 17 32 17 32 17 33 17 33 14 36 14 36 13 36 13 36 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 -144.2053 97.3394 -17.0382 172.0881 50.1439 -67.038 -61.4989 176.5569 59.3751 63.9447 -56.7744 -175.6848 -64.8478 174.4331 55.5226 57.5554 -62.5869 176.9458 -176.381 63.4767 -56.9906 79.2265 -159.5692 -45.583 -162.0211 -40.8168 73.1694 -40.7871 80.4172 -165.5966 -1.0302 178.0686 -118.3105 60.7883 113.4982 -67.4031 15.8616 -172.0509 136.3478 -51.5646 -100.8736 71.214 179.4229 0.6998 0.2973 -178.4258 -179.3659 1.5242 -0.265 -179.375 36.812 -140.6959 -134.9447 47.5474 -179.6234 0.873 -2.0237 178.4726 178.4873 4.0079 1.0316 -173.4478 -0.0944 -179.7018 178.5947 -1.0127 0.0292 -179.7427 179.1534 -0.6186 -0.1445 179.9467 179.4612 -0.4476 0.1766 -179.9145 179.9475 -0.1436 1.3083 -178.9311 -179.198 0.5626 0.6699 -178.5931 174.9665 -4.2965 0.4014 179.5968 -179.3587 -0.1633 -1.3946 179.4109 177.8664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 250.18739999999985 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6.094445 6.801933 5.890757 9.075597 6.096740 5.014770 2.528503 8.362654 4.348391 0.000000 7.764057 6.118953 6.586338 6.481899 6.645956 6.639701 5.422639 3.930956 7.895121 5.872313 7.041755 7.621016 8.419811 6.561851 3.439279 3.444769 7.830990 2.181433 2.181341 1.095943 6.109375 7.718643 8.603544 4.954406 7.689369 8.076416 6.463194 7.204111 7.540537 8.629668 7.729502 9.454210 6.305386 4.352069 4.362087 8.501418 2.513519 2.511454 0.000000 0.3729980 0.3159636 0.2253272 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= 231 231 232 232 232 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11483 LenP2D= 37105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.98D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.878127093933 -862.935577073848 -0.057449979915 -863.131157011623 -0.195579937774 -863.128701621273 0.002455390350 -863.212847017574 -0.084145396301 -863.219060256838 -0.006213239264 -863.219291485256 -0.000231228418 -863.219320595671 -0.000029110415 -863.219451642346 -0.000131046675 -863.219452785521 -0.000001143175 -863.219453041047 -0.000000255526 -863.219454870428 -0.000001829381 -863.219454991947 -0.000000121518 -863.219454994811 -0.000000002864 -863.219454994987 -0.000000000176 -863.219454995018 -0.000000000032 -863.219454995028 -0.000000000010 -863.219454995 17 8.596823504296e+02 -5.156215224943e+03 1.860594728871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. -2.15215818e-01 3.57140968e-02 -1.13510530e+00 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 8 8 7 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 1 1 1 1 1 1 1 0.008438766 -0.011655164 0.020172454 -0.015919365 0.001462014 0.072833451 0.009643726 -0.014296689 -0.008695121 0.009321438 -0.008028070 -0.001450955 -0.009619753 0.008357168 -0.006488569 -0.004424232 -0.001215748 -0.000317625 0.011078597 -0.005602520 -0.063646658 0.003948042 -0.004617151 0.005363969 0.003539973 -0.003186329 0.010991810 -0.004293919 -0.001159453 -0.006536117 -0.007842306 0.010901612 0.006900930 -0.007116260 0.012884965 0.010630437 0.007262425 0.001684691 0.004480970 -0.001699667 0.003892372 -0.008914257 0.006097994 0.005520118 0.004480018 -0.008511849 -0.010683071 0.000147438 0.007811031 0.007006587 -0.004421304 0.002042481 0.009252334 -0.001398520 -0.007134384 -0.003140708 -0.003390355 -0.005674321 0.007078353 -0.007498298 -0.003503229 -0.001988377 0.004602381 -0.000630753 0.000482065 0.001311514 -0.001274154 -0.000750885 -0.001421514 -0.001584220 0.000208295 -0.002332362 -0.002579864 0.003462059 -0.005084620 0.006916552 -0.006642378 -0.001318427 0.000631425 0.001665692 -0.002013401 -0.001611088 -0.001641387 0.001015393 -0.001841146 -0.002432318 -0.004136919 0.005041708 -0.007034936 -0.005835851 -0.002999525 -0.002132829 -0.000311693 0.004150038 0.000583211 0.002318162 -0.000816524 0.002216844 -0.004378450 0.002110768 0.001003049 0.001164031 0.002492993 0.000102579 0.000734142 0.003678401 0.003113111 -0.002109289 0.001429976 0.004293010 -0.000687410 -0.004118274 -0.001720839 -0.001821154 -0.002441503 0.002758725 -0.002938231 0.072833451 0.010681243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.235813044976 -863.235828560528 -0.000015515552 -863.235827791932 0.000000768595 -863.235828706600 -0.000000914667 -863.235828747545 -0.000000040945 -863.235828752608 -0.000000005063 -863.235828753081 -0.000000000473 -863.235828753065 0.000000000016 -863.235828753080 -0.000000000015 -863.235828753 9 8.588270542802e+02 -5.098493564229e+03 1.832204265959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. (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 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 -18.774503 -18.752011 -13.997781 -10.002558 -9.976680 -9.928621 -9.928255 -9.921696 -9.919181 -9.919033 -9.917960 -9.917744 -9.916339 -9.914177 -9.907545 -9.907029 -9.906904 -9.905958 -9.902338 -9.901176 -0.976287 -0.922533 -0.839354 -0.789532 -0.778004 -0.718410 -0.694842 -0.685933 -0.673866 -0.659277 -0.635630 -0.609878 -0.575236 -0.557803 -0.546259 -0.535788 -0.530444 -0.498771 -0.477313 -0.471110 -0.446719 -0.430088 -0.424249 -0.413978 -0.411895 -0.405763 -0.398423 -0.394281 -0.389618 -0.380360 -0.373355 -0.371403 -0.361044 -0.347063 -0.345621 -0.336969 -0.329306 -0.328290 -0.321319 -0.319134 -0.318430 -0.309607 -0.304555 -0.299261 -0.282760 -0.243236 -0.238355 -0.235011 -0.225271 -0.220409 -0.213838 -0.169462 -0.099619 -0.049003 -0.045704 -0.035701 -0.021187 0.058835 0.072627 0.082323 0.090184 0.098223 0.101315 0.102842 0.113023 0.116128 0.125927 0.128533 0.131906 0.134531 0.138663 0.141294 0.143722 0.149054 0.152687 0.161801 0.171625 0.175771 0.180660 0.187594 0.190983 0.195619 0.204534 0.210621 0.217721 0.222418 0.225561 0.232230 0.240756 0.253129 0.255526 0.262971 0.266715 0.273435 0.280418 0.285791 0.287621 0.292763 0.300675 0.303355 0.315488 0.320160 0.332328 0.336524 0.341042 0.345052 0.352380 0.354930 0.356981 0.362948 0.369657 0.371596 0.378847 0.381766 0.388765 0.395721 0.397196 0.402994 0.407967 0.409877 0.418921 0.421469 0.427840 0.439358 0.451774 0.462600 0.472883 0.477389 0.481004 0.488356 0.496105 0.503813 0.511483 0.547432 0.548775 0.566993 0.576180 0.586511 0.596066 0.614553 0.623453 0.626630 0.628246 0.638627 0.650318 0.657778 0.673180 0.690783 0.703238 0.722252 0.731624 0.741877 0.772873 0.788305 0.808551 0.840643 0.852358 0.877772 0.887710 0.906495 0.909870 0.921929 0.926868 0.933586 0.940711 0.954458 0.979637 0.986818 1.003999 1.018050 1.023418 1.039314 1.051592 1.057623 1.072109 1.080193 1.090569 1.115829 1.124497 1.142294 1.158516 1.173924 1.182197 1.195578 1.201525 1.238241 1.272593 1.288897 1.295407 1.317165 1.358240 1.371238 1.444334 1.492777 1.512470 1.598291 1.711311 1.824592 22.290279 22.375827 22.507203 22.524707 22.550558 22.559177 22.560918 22.593668 22.605733 22.613974 22.648139 22.670605 22.682933 22.690831 22.705360 22.775177 22.789200 31.535461 41.534770 41.586185 29.116817 29.117014 22.049934 15.954909 15.958743 15.953062 15.956870 15.956042 15.954133 15.954361 15.955766 15.955456 15.957359 15.953442 15.955385 15.954206 15.956104 15.955912 15.957467 15.954489 2.490028 2.611550 1.774591 1.511137 1.509812 1.612571 1.662287 1.616877 1.612755 1.599671 1.423624 1.647573 1.609791 1.442895 1.458054 1.491289 1.549098 1.397912 1.373304 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1.920654 2.069675 2.402059 2.133192 2.090975 2.110334 2.142878 2.112303 2.392359 2.764745 2.600887 2.540561 2.364700 1.862234 2.009958 2.275358 2.265008 2.193433 2.298944 2.663758 2.586099 2.606729 2.503566 2.616057 2.569721 2.546465 2.751977 2.801494 2.883105 2.928330 2.884755 2.891852 2.808122 3.024715 2.861580 2.965070 2.788201 2.871503 2.848152 2.955266 2.822075 2.783345 2.675975 2.656200 2.751233 2.970646 2.806801 2.683393 2.774672 2.711334 2.649303 2.878678 2.717742 2.601654 2.662646 2.781188 2.828133 2.834804 2.879901 3.017944 3.046250 2.843919 2.895960 3.271307 2.998005 3.707505 5.131289 5.196745 57.410677 57.405908 57.410687 57.392466 57.405614 57.405609 57.404304 57.399528 57.395979 57.403596 57.384137 57.399472 57.397813 57.396872 57.399746 57.383513 57.383285 80.071420 105.844012 105.842482 8.588270542802D+02 PT10808.300S 2018-03-22T12:15:41.000+01:00 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 35 36 37 38 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13233 0.85942 0.94047 0.93329 1.28602 1.18772 0.97138 0.50749 0.43363 0.22396 1.13254 0.85914 0.97269 0.88586 1.15848 1.14539 1.06053 0.40207 0.40139 0.21859 1.15940 0.83092 0.82932 0.74947 1.03532 1.07042 0.90117 0.23473 0.27055 0.04108 1.17447 0.81373 0.73322 0.61807 0.86404 0.85367 0.79332 0.02536 0.08015 -0.02914 1.17435 0.81408 0.73146 0.64264 0.83681 0.88406 0.90823 0.11152 0.16197 0.15593 1.17441 0.81380 0.74968 0.45168 0.88456 0.81985 0.87052 -0.12062 0.07316 -0.08257 1.17469 0.81361 0.79210 0.43860 0.78274 0.79873 0.85317 0.10257 0.18898 0.05352 1.17434 0.81384 0.75313 0.45780 0.83743 0.90869 0.86515 0.06121 -0.16439 -0.01296 1.17439 0.81402 0.75214 0.56264 0.89350 0.81876 0.89789 0.03901 0.20012 0.24431 1.17437 0.81397 0.75138 0.55006 0.93022 0.81563 0.87234 0.17395 0.16003 0.13459 1.17430 0.81429 0.73417 0.68659 0.93225 0.88454 0.85586 0.21634 0.17605 0.13854 1.17429 0.81432 0.73472 0.69110 0.93998 0.90916 0.82702 0.19405 0.19906 0.12111 1.17442 0.81413 0.75503 0.52555 0.92381 0.80755 0.87170 0.15083 0.14207 0.05725 1.17441 0.81412 0.75423 0.53069 0.90176 0.81680 0.88716 -0.01465 0.20568 0.17933 1.17441 0.81398 0.75564 0.56420 0.82097 0.90915 0.87041 0.18659 0.07904 0.18921 1.17440 0.81388 0.75576 0.58025 0.81451 0.96964 0.82426 0.10680 0.20357 0.11378 1.17442 0.81416 0.75550 0.53969 0.91394 0.81582 0.87185 0.08543 0.19303 0.07746 1.17441 0.81414 0.75494 0.53133 0.81844 0.93640 0.85218 0.12466 0.15310 0.06879 1.17441 0.81410 0.75352 0.53321 0.83202 0.91148 0.86377 0.18719 -0.01440 0.20035 1.17444 0.81414 0.75824 0.54046 0.82064 0.91704 0.85573 0.18773 0.03504 0.12170 0.51806 0.23751 0.50658 0.25232 0.51040 0.20798 0.51619 0.23678 0.46512 0.16556 0.50849 0.28863 0.51383 0.27008 0.51287 0.26091 0.51368 0.22857 0.50895 0.29287 0.51354 0.27900 0.51596 0.25748 0.51629 0.25693 0.51232 0.22483 0.50625 0.18296 0.51590 0.25554 0.51524 0.25163 0.51561 0.25296 0.51545 0.25273 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 35 36 37 38 39 O O N 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 H H H H H H H -0.475716 -0.236690 -0.122370 0.073110 -0.421027 0.365526 0.001284 0.305754 -0.396760 -0.376538 -0.612917 -0.604827 -0.222348 -0.249522 -0.363609 -0.356848 -0.241294 -0.228397 -0.255655 -0.225166 0.244423 0.241102 0.281619 0.247036 0.369323 0.202880 0.216084 0.226222 0.257744 0.198184 0.207458 0.226563 0.226786 0.262851 0.310791 0.228561 0.233130 0.231428 0.231825 0.00000 -3.77014720e-01 1.91201065e-01 -1.27183276e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9583 0.4860 -3.2327 3.4066 -111.8273 -108.7869 -118.5799 2.8791 5.9232 -1.4004 1.2374 4.2778 -5.5152 2.8791 5.9232 -1.4004 25.6807 24.9346 13.5229 -35.1910 28.6342 -8.2015 -2.9015 7.1089 -2.1941 1.3674 -3262.3011 -2572.1075 -1152.2325 48.9333 40.3129 -69.0775 224.1267 -10.2402 169.0357 -960.6548 -724.2751 -638.1839 -0.8599 -25.7158 13.1290 0 -863.2358288 4.372E-9 2.214E-5 0.9199637,3.1804646,-4.1004283,2.140507,4.4037176,-1.0411495 C01 [X(C17H19N1O2)] -0.3770147 0.1912011 -1.2718328 @ 0.000030118 -0.000087744 -0.000019228 -0.000033638 0.000019202 -0.000015084 -0.000006225 0.000022918 -0.000000915 -0.000074362 -0.000102987 0.000011749 0.000033548 0.000051541 0.000023352 0.000012830 0.000068858 -0.000062560 0.000038226 0.000042541 0.000040951 -0.000007816 -0.000015872 -0.000005437 0.000011700 0.000005930 -0.000000498 -0.000001647 -0.000019634 0.000022750 -0.000011897 -0.000016253 -0.000028331 0.000009744 -0.000015271 0.000055881 -0.000002176 -0.000007328 -0.000001957 -0.000001176 0.000004151 0.000000616 -0.000001194 0.000028565 -0.000016921 -0.000012814 0.000012911 0.000029864 0.000009547 0.000008388 -0.000009628 0.000008339 0.000007837 0.000013807 -0.000000904 0.000000821 0.000006854 -0.000005564 -0.000000767 0.000002028 0.000006770 0.000005175 -0.000005341 -0.000004565 -0.000013569 -0.000008231 0.000006209 -0.000005827 0.000002315 -0.000014334 0.000001822 -0.000007274 0.000001653 0.000019588 -0.000001250 0.000001137 -0.000005307 -0.000001202 -0.000004955 -0.000000907 0.000010775 0.000006729 0.000004553 -0.000002038 0.000003983 0.000011271 -0.000006815 0.000008220 -0.000004768 -0.000007019 0.000008811 0.000003145 -0.000007395 -0.000000956 -0.000002156 0.000000752 -0.000007960 -0.000001316 -0.000006086 0.000005100 -0.000008140 0.000005120 0.000004570 -0.000010298 -0.000014766 -0.000003516 0.000002320 -0.000007631 -0.000001608 -0.000001931 0.000006443 -0.000005745 0.000000084 0.000002692 -0.000004179 -0.000001545 -0.000000341 250.18739999999985 AuxInfo=1/0/N:11,12,20,17,18,19,13,14,15,16,9,10,5,8,6,7,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:39OO1NCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s4;s7;s6;s6;s3;s3;s9;s10;s8;s8;s13s14;s15;s16;s18s19;s5;s5;s9;s10;s1;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000279663 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:11,12,20,17,18,19,13,14,15,16,9,10,5,8,6,7,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:39OO1NCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s4;s7;s6;s6;s3;s3;s9;s10;s8;s8;s13s14;s15;s16;s18s19;s5;s5;s9;s10;s1;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1145.inp" -scrdir="/scratch/" chk=000279663-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 000279663 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000205 0.000047 0.047609 0.016712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.490932e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1544.2264205761 238 556 238 72 72 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 39 39 39 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 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:11,12,20,17,18,19,13,14,15,16,9,10,5,8,6,7,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:39OO1NCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s4;s7;s6;s6;s3;s3;s9;s10;s8;s8;s13s14;s15;s16;s18s19;s5;s5;s9;s10;s1;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.571782 0.000000 3.163679 3.970473 0.000000 1.461730 2.413824 2.577520 0.000000 2.425982 3.686848 1.481711 1.549775 0.000000 2.470455 3.279012 3.880806 1.560007 2.534566 0.000000 2.434579 1.271661 3.099890 1.577788 2.680951 2.508435 0.000000 3.864399 2.395086 3.564937 2.715799 3.346725 3.273919 1.493264 0.000000 2.745136 3.924825 4.971688 2.567327 3.605630 1.415748 3.542521 4.508407 0.000000 3.809392 4.120963 4.411512 2.605414 3.133681 1.419564 3.146589 3.264362 2.442192 0.000000 4.486150 5.425055 1.481626 3.858081 2.430680 4.918385 4.471488 4.666704 6.019149 5.199304 0.000000 3.040505 3.999780 1.483030 3.132144 2.503313 4.624437 3.563040 4.363080 5.458457 5.467113 2.441822 0.000000 4.155531 5.112338 6.214245 3.876487 4.784280 2.456158 4.722214 5.455572 1.413128 2.820153 7.138450 6.818167 0.000000 4.923140 5.264219 5.775311 3.901457 4.438978 2.458502 4.432857 4.482945 2.821503 1.412039 6.461666 6.824318 2.441119 0.000000 4.874314 2.882210 4.980500 3.852343 4.704236 4.070644 2.491103 1.422652 5.115804 3.884729 6.069818 5.686885 5.847955 4.808840 0.000000 4.589011 3.616819 3.188844 3.315467 3.277987 3.946580 2.561645 1.420405 5.326604 3.674455 3.903810 4.274744 6.243640 4.910741 2.456408 0.000000 5.068594 5.688655 6.560054 4.405662 5.130394 2.845974 5.091184 5.451518 2.452071 2.451014 7.336701 7.415231 1.413354 1.413964 5.721487 6.077383 0.000000 6.202470 4.261417 5.854244 5.069715 5.691119 5.190433 3.796827 2.455930 6.294819 4.692983 6.728716 6.695832 6.877914 5.451189 1.409082 2.834003 6.512331 0.000000 5.983131 4.783595 4.433401 4.679447 4.590218 5.103012 3.841861 2.450956 6.476320 4.533805 4.870294 5.545018 7.228673 5.556393 2.824836 1.411633 6.840965 2.449410 0.000000 6.673404 5.048726 5.632405 5.408990 5.646173 5.629416 4.326825 2.835019 6.894312 4.975215 6.223501 6.639542 7.506229 5.794426 2.446690 2.452600 7.030972 1.415907 1.414581 0.000000 3.353492 4.272273 2.094545 2.172045 1.104587 2.601654 3.089008 3.313253 3.828638 2.660579 2.560457 3.420229 4.776554 3.903139 4.611011 2.966317 4.814258 5.397203 4.093977 5.185113 0.000000 2.481460 4.404521 2.169485 2.130291 1.118407 2.816134 3.558798 4.398606 3.523178 3.572556 2.780811 2.810864 4.654323 4.691131 5.710372 4.385683 5.151467 6.742219 5.672751 6.728073 1.785757 0.000000 2.293347 3.861225 5.041003 2.726207 3.807401 2.161763 3.744930 4.963441 1.093342 3.425827 6.168275 5.228001 2.187776 3.914541 5.625506 5.845466 3.448437 6.910729 7.097784 7.560367 4.303695 3.573500 0.000000 4.229435 4.219691 4.062165 2.826359 3.029961 2.190129 3.074908 2.749520 3.441928 1.095684 4.716380 5.289406 3.915637 2.166029 3.455065 2.818430 3.435505 4.053209 3.541048 4.089046 2.316572 3.710980 4.338026 0.000000 1.004421 1.908593 3.740144 1.984132 3.202620 2.924074 2.273415 3.765368 3.114309 4.226292 5.164516 3.460899 4.475001 5.308649 4.569169 4.717039 5.416449 5.954951 6.068444 6.594445 4.082475 3.440754 2.603145 4.632194 0.000000 4.670445 6.069470 2.177257 4.260597 2.764741 5.213662 5.165504 5.553969 6.135508 5.592388 1.118200 2.785314 7.215237 6.758753 6.971840 4.902251 7.495765 7.706107 5.906583 7.248783 2.973928 2.649091 6.201344 5.266703 5.471163 0.000000 4.996422 5.750464 2.133222 4.085173 2.659531 4.879389 4.643496 4.553571 6.082038 4.851829 1.106138 3.403671 7.056468 6.028194 5.895285 3.580468 7.040493 6.383043 4.345257 5.728029 2.302329 3.124464 6.419010 4.219609 5.684999 1.797700 0.000000 5.220242 5.895522 2.122734 4.681298 3.388676 5.867393 5.047666 5.135304 6.991020 6.151937 1.104336 2.651402 8.156762 7.449591 6.490080 4.272862 8.364585 7.054071 5.089985 6.455656 3.569893 3.795349 7.087207 5.589010 5.783320 1.797691 1.790746 0.000000 2.438966 3.128283 2.132351 2.794328 2.760196 4.338322 2.987180 4.011428 5.061515 5.330915 3.400030 1.098773 6.464432 6.676708 5.206681 4.269810 7.167448 6.342554 5.595313 6.509973 3.763986 3.146319 4.729877 5.267095 2.592108 3.800234 4.241729 3.651389 0.000000 3.173339 4.725329 2.172312 3.564844 2.838188 4.924204 4.338081 5.283828 5.550442 5.872922 2.767943 1.116551 6.884662 7.146263 6.617826 5.228368 7.592117 7.679327 6.520550 7.640937 3.801624 2.688634 5.193153 5.835133 3.749681 2.646118 3.798157 3.072784 1.785949 0.000000 4.074953 4.634421 2.114386 4.107835 3.433236 5.619090 4.264780 4.842981 6.520270 6.361007 2.651357 1.104943 7.878329 7.746269 6.116118 4.580681 8.422440 6.995440 5.697203 6.819924 4.204979 3.819015 6.303656 6.052488 4.364336 3.104534 3.642659 2.379400 1.792589 1.804917 0.000000 4.751240 5.828012 7.090570 4.741374 5.674430 3.444836 5.602517 6.440307 2.174462 3.916090 8.028351 7.558692 1.095975 3.436640 6.777997 7.291394 2.179442 7.840026 8.298756 8.540823 5.759695 5.416392 2.518665 5.011605 5.011055 8.019928 8.013150 9.048206 7.154933 7.522836 8.640082 0.000000 5.914195 6.059848 6.397174 4.777209 5.152515 3.447418 5.161292 4.922037 3.917323 2.173356 6.935929 7.569440 3.436805 1.095846 5.114679 5.164160 2.180472 5.483942 5.547009 5.687720 4.438529 5.475944 5.010311 2.483585 6.293572 7.281578 6.348047 7.890396 7.493669 7.947203 8.425444 4.346396 0.000000 4.818939 2.613966 5.560482 4.036041 5.167609 4.140971 2.662616 2.174020 4.929950 4.157159 6.785190 6.083563 5.612783 4.948469 1.094904 3.441761 5.625616 2.183258 3.919536 3.444910 5.216783 6.075949 5.346443 4.002071 4.338601 7.616439 6.713092 7.244553 5.435059 6.950790 6.583886 6.430745 5.365209 0.000000 4.299015 3.883894 2.244182 3.101566 2.601203 3.968586 2.771315 2.167168 5.350578 3.869210 2.815029 3.456380 6.371847 5.190672 3.437337 1.096039 6.312430 3.926907 2.194015 3.453650 2.345487 3.680617 5.776888 3.066298 4.600405 3.837369 2.547955 3.197926 3.685302 4.367938 3.738721 7.403844 5.522129 4.328463 0.000000 6.127997 6.707729 7.624313 5.501493 6.189235 3.941836 6.147631 6.430388 3.446066 3.444544 8.340723 8.499833 2.182453 2.182179 6.578018 7.033972 1.095863 7.257866 7.688208 7.783295 5.815536 6.166773 4.357786 4.338300 6.454342 8.466781 7.988541 9.379757 8.259941 8.650101 9.508844 2.515656 2.515827 6.445058 7.310699 0.000000 7.035604 4.942105 6.920398 5.973882 6.712307 5.969133 4.664035 3.447617 6.947567 5.441986 7.822340 7.707427 7.403717 6.014538 2.173417 3.929395 6.987085 1.095393 3.442938 2.181773 6.425595 7.739020 7.570031 4.899682 6.698321 8.794947 7.472601 8.138936 7.282431 8.689245 8.002930 8.304542 5.973640 2.516447 5.022047 7.629152 0.000000 6.693324 5.726273 4.684345 5.384805 5.002660 5.845215 4.730420 3.442432 7.249261 5.212677 4.788755 5.860952 7.989429 6.201489 3.920217 2.173445 7.541351 3.442136 1.095719 2.179100 4.407386 6.034488 7.880471 4.152151 6.878022 5.822325 4.131572 4.884743 6.094445 6.801933 5.890757 9.075597 6.096740 5.014770 2.528503 8.362654 4.348391 0.000000 7.764057 6.118953 6.586338 6.481899 6.645956 6.639701 5.422639 3.930956 7.895122 5.872313 7.041755 7.621016 8.419811 6.561850 3.439279 3.444769 7.830989 2.181433 2.181341 1.095943 6.109375 7.718642 8.603544 4.954406 7.689370 8.076415 6.463194 7.204111 7.540537 8.629668 7.729502 9.454210 6.305386 4.352069 4.362087 8.501418 2.513519 2.511454 0.000000 C17H19NO2 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 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:11,12,20,17,18,19,13,14,15,16,9,10,5,8,6,7,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:39OO1NCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s4;s7;s6;s6;s3;s3;s9;s10;s8;s8;s13s14;s15;s16;s18s19;s5;s5;s9;s10;s1;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3729980 0.3159636 0.2253272 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= 12561 NPrTT= 64023 LenC2= 11483 LenP2D= 37105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.98D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.906701990075 -863.017171082908 -0.110469092832 -863.110041716385 -0.092870633477 -862.367065326488 0.742976389896 -863.167984632939 -0.800919306451 -863.231892538247 -0.063907905308 -863.235170338503 -0.003277800256 -863.235685625898 -0.000515287395 -863.235713968733 -0.000028342835 -863.235722205349 -0.000008236616 -863.235795811829 -0.000073606480 -863.235798846054 -0.000003034224 -863.235796940440 0.000001905614 -863.235799132951 -0.000002192512 -863.235799204100 -0.000000071149 -863.235799204566 -0.000000000466 -863.235799204624 -0.000000000058 -863.235799204675 -0.000000000051 -863.235799205 18 8.588272954778e+02 -5.098494196048e+03 1.832204680790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 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= 830000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.48D+02 6.43D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 8.69D+01 1.51D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 3.67D-01 5.19D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 7.19D-05 5.46D-04. 79 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.95D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.61D-12 9.68D-08. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.50D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 555 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.233 -7.667 203.132 -19.667 14.376 161.277 361.354 -25.881 364.059 -68.847 50.458 342.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5329S 2018-03-22T12:38:04.000+01:00 -18.77451 -18.75201 -13.99776 -10.00256 -9.97667 -9.92862 -9.92825 -9.92170 -9.91916 -9.91904 -9.91796 -9.91775 -9.91634 -9.91418 -9.90753 -9.90702 -9.90689 -9.90595 -9.90234 -9.90116 -0.97629 -0.92253 -0.83935 -0.78953 -0.77800 -0.71840 -0.69484 -0.68594 -0.67386 -0.65927 -0.63563 -0.60988 -0.57524 -0.55781 -0.54625 -0.53579 -0.53044 -0.49877 -0.47731 -0.47110 -0.44672 -0.43008 -0.42425 -0.41398 -0.41189 -0.40576 -0.39842 -0.39427 -0.38962 -0.38036 -0.37335 -0.37140 -0.36105 -0.34706 -0.34562 -0.33697 -0.32931 -0.32829 -0.32132 -0.31913 -0.31842 -0.30961 -0.30455 -0.29925 -0.28276 -0.24323 -0.23836 -0.23501 -0.22527 -0.22040 -0.21383 -0.16945 -0.09962 -0.04900 -0.04570 -0.03569 -0.02119 0.05884 0.07264 0.08233 0.09020 0.09822 0.10133 0.10284 0.11303 0.11614 0.12595 0.12854 0.13191 0.13454 0.13866 0.14130 0.14373 0.14909 0.15270 0.16181 0.17163 0.17577 0.18067 0.18764 0.19103 0.19562 0.20452 0.21063 0.21772 0.22241 0.22558 0.23224 0.24076 0.25316 0.25554 0.26298 0.26673 0.27344 0.28044 0.28583 0.28763 0.29282 0.30068 0.30336 0.31550 0.32016 0.33234 0.33653 0.34107 0.34505 0.35238 0.35494 0.35699 0.36295 0.36966 0.37163 0.37887 0.38179 0.38878 0.39571 0.39720 0.40296 0.40796 0.40989 0.41892 0.42151 0.42784 0.43937 0.45178 0.46262 0.47288 0.47739 0.48103 0.48839 0.49611 0.50382 0.51149 0.54745 0.54879 0.56699 0.57617 0.58653 0.59606 0.61455 0.62348 0.62665 0.62825 0.63863 0.65032 0.65779 0.67320 0.69077 0.70324 0.72226 0.73162 0.74187 0.77289 0.78831 0.80858 0.84066 0.85238 0.87779 0.88773 0.90650 0.90988 0.92193 0.92687 0.93358 0.94072 0.95447 0.97966 0.98682 1.00401 1.01806 1.02341 1.03929 1.05160 1.05763 1.07214 1.08020 1.09057 1.11584 1.12451 1.14231 1.15852 1.17392 1.18220 1.19557 1.20153 1.23823 1.27259 1.28890 1.29540 1.31719 1.35825 1.37123 1.44436 1.49281 1.51247 1.59832 1.71128 1.82459 22.29028 22.37583 22.50720 22.52471 22.55056 22.55918 22.56093 22.59367 22.60574 22.61398 22.64814 22.67061 22.68293 22.69084 22.70537 22.77518 22.78921 31.53548 41.53476 41.58618 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 35 36 37 38 39 O O N 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 H H H H H H H -0.475667 -0.236633 -0.122345 0.073013 -0.421351 0.366048 0.001307 0.305733 -0.396894 -0.376802 -0.612908 -0.604753 -0.222337 -0.249462 -0.363791 -0.356626 -0.241323 -0.228384 -0.255596 -0.225257 0.244478 0.241115 0.281623 0.247019 0.369334 0.202875 0.216087 0.226213 0.257748 0.198209 0.207443 0.226558 0.226766 0.262914 0.310690 0.228570 0.233120 0.231399 0.231866 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 O O N C C C C C C C C C C C C C C C C C -0.106333 -0.236633 -0.122345 0.073013 0.064242 0.366048 0.001307 0.305733 -0.115271 -0.129783 0.032267 0.058648 0.004221 -0.022695 -0.100877 -0.045936 -0.012754 0.004736 -0.024197 0.006609 0.00000 4.17630637e-01 -5.23530249e-01 -1.16096842e+00 2.13233257e+02 -7.66709046e+00 2.03131914e+02 -1.96670612e+01 1.43764177e+01 1.61277396e+02 -10.5737 -7.1332 -0.0010 -0.0004 0.0003 7.7588 30.1928 38.4083 51.4577 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0424 38.3530 51.4391 59.0929 76.0885 89.7715 94.6288 128.2974 179.4958 193.3164 220.0179 227.7953 244.1576 264.6316 273.0294 308.3864 327.9305 354.7269 380.0013 401.9826 407.4084 410.6282 435.4495 459.8714 500.0412 534.4672 578.0820 612.7005 616.0453 617.1323 636.0408 679.9586 702.3363 705.0530 715.1618 764.1356 781.1788 809.1362 860.6538 866.1436 874.4317 908.8238 931.6642 937.7993 957.8729 982.8877 985.3880 990.3796 996.8175 1001.2947 1013.8884 1020.9549 1027.7286 1032.2852 1035.1403 1053.0991 1077.2995 1087.0498 1090.3259 1106.5369 1145.3187 1148.1999 1171.3167 1174.1464 1188.6262 1190.9861 1197.7234 1243.6491 1264.5707 1290.7763 1310.1229 1320.2929 1351.9758 1370.0108 1379.7889 1380.1555 1423.0702 1431.0394 1432.9969 1443.4557 1456.7266 1459.4790 1472.4724 1473.5919 1475.9443 1477.2319 1488.8206 1545.3617 1582.1952 1589.1765 1605.0965 1606.5964 2872.3714 2882.9261 2897.3889 3014.0373 3038.5365 3042.5575 3075.0592 3120.8583 3122.8769 3124.7654 3130.5788 3132.0359 3142.2974 3144.4690 3154.6693 3159.5549 3167.5477 3174.9823 3340.6821 4.6601 3.5450 4.5469 2.9522 3.8898 5.3049 4.1289 3.4475 3.3779 2.0026 2.5228 1.3448 2.6484 4.1493 2.6260 3.5711 5.3845 2.8492 3.4834 3.2086 2.9275 4.5198 2.4328 4.2778 3.5140 4.5901 1.1225 5.6087 6.2312 5.5318 5.1541 5.3844 2.2804 2.3275 2.0781 1.8687 2.3755 3.6658 1.2480 1.2555 4.5480 3.6102 1.8298 1.8012 1.9111 2.7506 1.7292 3.1198 1.5377 1.3492 1.5696 2.4093 2.2699 2.1073 1.6431 2.2174 1.7581 1.6250 1.3073 2.0838 1.6990 2.6395 1.0717 1.0560 1.2188 1.1993 2.1514 3.5769 2.6508 1.3724 1.3609 1.3293 1.4336 1.3356 7.6071 8.6850 1.1428 2.2107 2.1968 1.1545 1.0494 1.0938 1.4012 1.5706 1.2113 1.5787 1.0576 8.5975 6.1752 6.1701 6.0422 5.9194 1.0568 1.0668 1.0552 1.0761 1.0826 1.0851 1.1003 1.0888 1.0846 1.0965 1.0880 1.0883 1.0916 1.0937 1.0957 1.0983 1.1007 1.0956 1.0631 0.0025 0.0031 0.0071 0.0061 0.0133 0.0252 0.0218 0.0334 0.0641 0.0441 0.0720 0.0411 0.0930 0.1712 0.1153 0.2001 0.3412 0.2112 0.2964 0.3055 0.2863 0.4490 0.2718 0.5330 0.5177 0.7725 0.2210 1.2405 1.3933 1.2413 1.2285 1.4667 0.6628 0.6817 0.6262 0.6429 0.8541 1.4141 0.5447 0.5549 2.0489 1.7569 0.9358 0.9333 1.0331 1.5656 0.9893 1.8030 0.9002 0.7970 0.9507 1.4796 1.4126 1.3231 1.0373 1.4489 1.2022 1.1313 0.9157 1.5032 1.3131 2.0502 0.8663 0.8577 1.0145 1.0023 1.8184 3.2595 2.4975 1.3472 1.3762 1.3653 1.5439 1.4769 8.5328 9.7471 1.3636 2.6673 2.6578 1.4173 1.3120 1.3727 1.7900 2.0095 1.5546 2.0297 1.3812 12.0971 9.1080 9.1809 9.1716 9.0021 5.1374 5.2239 5.2193 5.7595 5.8893 5.9185 6.1302 6.2480 6.2319 6.3080 6.2825 6.2900 6.3504 6.3715 6.4246 6.4600 6.5065 6.5068 6.9906 0.3101 0.5222 0.2740 0.5168 0.6851 0.4205 1.0540 0.0514 0.3085 0.6461 0.6283 0.9515 3.0684 1.6341 1.3631 1.5148 6.1375 4.3906 12.4829 2.3045 0.8012 27.7985 3.3443 0.2872 4.0095 9.4990 86.4998 30.9062 2.6587 26.9965 21.5314 12.1199 34.1241 29.0865 71.6585 18.4848 24.5754 31.2648 1.0330 0.9575 7.5634 29.9113 14.6671 22.3456 23.9356 0.1998 0.1515 0.9753 0.9773 3.3307 3.0034 39.0242 5.3795 13.9118 6.9288 18.5676 27.8029 13.1315 0.3165 79.6247 4.5137 2.6763 0.4932 0.6810 3.4161 34.3647 10.6513 148.1977 9.0816 30.1453 1.1689 2.7328 138.9144 5.2389 0.4400 0.7066 6.9000 8.9229 9.1564 3.4624 10.2400 14.0522 5.9495 22.9873 25.8429 12.8063 14.5467 92.2186 6.6773 0.7062 7.9371 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