Gaussian 09 GINC-KIMIK2019 CBGUSER 000171344 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,4,5,6,7,12,13,9,14,15,3,10,11,8,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:36ONCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s1s10;s10;s11;s12;s13s14;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s9;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1043.inp" -scrdir="/scratch/" chk=000171344.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000171344 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 16 14 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 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 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 2 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 (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 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 8 11 6 7 27 4 5 8 18 6 19 20 7 21 22 23 24 25 26 9 10 28 11 12 13 14 29 15 30 15 16 17 31 32 33 34 35 36 1.3526 1.3628 1.4632 1.4631 1.0203 1.537 1.537 1.5201 1.0997 1.5289 1.097 1.0982 1.5288 1.0983 1.0968 1.0955 1.0967 1.0967 1.0955 1.3664 1.4199 1.0809 1.391 1.4059 1.3935 1.4015 1.0862 1.398 1.084 1.3973 1.4955 1.4958 1.0948 1.0948 1.0957 1.0948 1.0958 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 8 6 6 7 4 4 4 5 5 8 3 3 3 6 6 19 3 3 3 7 7 21 2 2 2 4 4 23 2 2 2 5 5 25 1 1 3 8 8 10 9 9 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 14 14 14 31 31 32 15 15 15 34 34 35 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 11 7 27 27 5 8 18 8 18 18 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 3 9 9 10 28 28 11 12 12 10 13 13 14 29 29 15 30 30 15 16 16 14 17 17 31 32 33 32 33 33 34 35 36 35 36 36 106.3499 111.4949 108.8799 108.8915 110.1575 112.2463 107.5477 112.2539 107.5431 106.812 111.0184 110.0458 110.2406 109.5289 109.4014 106.4984 111.0284 110.2364 110.0475 109.3999 109.5332 106.4872 111.489 108.8961 109.8893 109.4211 110.386 106.6256 111.5025 109.8888 108.8928 110.383 109.4207 106.6184 115.6612 111.6923 132.6464 105.952 126.5919 127.4561 105.7699 135.6908 118.5393 110.2359 125.6544 124.1097 118.6619 120.0864 121.2517 116.3947 121.106 122.4993 121.0521 118.3356 120.6123 121.2423 118.3226 120.4351 110.6532 110.6406 111.7535 109.5096 107.0676 107.0805 110.6578 111.7053 110.6576 107.0776 109.5253 107.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 11 11 8 8 7 7 7 27 27 27 6 6 6 27 27 27 5 5 5 8 8 8 18 18 18 4 4 4 8 8 8 18 18 18 4 4 5 5 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 3 3 8 8 28 28 9 9 12 12 9 9 11 11 1 1 10 10 10 10 29 29 11 11 30 30 12 12 16 16 12 12 12 15 15 15 13 13 13 14 14 14 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 8 8 11 11 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 9 10 13 4 23 24 4 23 24 5 25 26 5 25 26 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 1 9 1 9 1 9 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 10 28 10 28 11 12 11 12 1 13 1 13 14 29 14 29 15 30 15 30 15 16 15 16 14 17 14 17 13 17 13 17 31 32 33 31 32 33 34 35 36 34 35 36 -179.9711 -0.0018 0.012 179.9992 -59.0191 -179.8473 63.7015 61.1425 -59.6857 -176.1369 59.007 -63.7187 179.8409 -61.1478 176.1265 59.6861 -52.2191 -173.6453 69.1777 -178.0939 60.4799 -56.6971 64.7068 -56.7194 -173.8963 52.2055 -69.1933 173.6449 178.076 56.6772 -60.4846 -64.7234 173.8779 56.7161 62.3146 -117.6466 -62.4114 117.6274 179.9524 -0.0088 55.7943 176.3149 -66.6413 177.5231 -61.9563 55.0875 -66.0934 54.4272 171.471 -55.768 66.6742 -176.2928 66.12 -171.4378 -54.4048 -177.5083 -55.0661 61.9669 -0.0085 -179.9891 179.9538 -0.0267 0.0152 -179.9812 179.9955 -0.0009 -0.017 179.9956 179.9801 -0.0073 -179.987 -0.0101 0.017 179.9938 179.9988 0.0205 -0.0157 -179.994 -0.0036 179.9457 -179.9802 -0.0309 0.0293 -179.9605 -179.9927 0.0175 -0.0205 179.9691 -179.9686 0.021 119.3606 -119.0809 0.1438 -60.6899 60.8686 -179.9067 -119.1806 0.0203 119.2265 60.8295 -179.9696 -60.7634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8702 LenP2D= 28424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.63D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00482 0.00500 0.00599 0.00602 0.00821 0.00826 0.01449 0.01580 0.01618 0.01931 0.01986 0.02039 0.02071 0.02111 0.02126 0.02146 0.02170 0.02182 0.02222 0.02366 0.03168 0.03863 0.04169 0.04504 0.04914 0.05008 0.05362 0.05576 0.05842 0.06001 0.07042 0.07159 0.07165 0.07167 0.07197 0.07929 0.07959 0.08477 0.08821 0.09503 0.09697 0.12112 0.12475 0.14234 0.15671 0.15999 0.16000 0.16000 0.16000 0.16000 0.16023 0.16066 0.16192 0.16338 0.17656 0.21403 0.22711 0.22886 0.24130 0.24305 0.24685 0.25001 0.25188 0.27690 0.28022 0.28207 0.28563 0.29331 0.31281 0.31363 0.32835 0.33463 0.33752 0.33875 0.33912 0.34025 0.34048 0.34051 0.34155 0.34184 0.34195 0.34261 0.34262 0.34265 0.34267 0.34384 0.34782 0.35203 0.35467 0.35688 0.35871 0.38577 0.40944 0.41843 0.43571 0.44508 0.44765 0.45912 0.46406 0.48652 0.50428 0.54658 RFO step: Lambda=-8.89578155D-07. 1 2 3 0.00058810 0.00000108 0.00000000 0.00000149 0.00000093 0.00000093 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 A63 A64 A65 A66 A67 A68 A69 A70 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 D97 D98 D99 D100 D101 D102 2.70634 2.67017 2.80459 2.80460 1.94796 2.94773 2.94772 2.83306 2.09735 2.93373 2.09304 2.09284 2.93373 2.09284 2.09304 2.08900 2.09623 2.09623 2.08900 2.61146 2.75029 2.05722 2.68666 2.67675 2.64502 2.67138 2.07066 2.67649 2.06765 2.72281 2.87133 2.86973 2.09245 2.09247 2.08488 2.09256 2.08449 2.09255 1.84787 1.95596 1.93944 1.93944 1.91644 1.95716 1.88429 1.95716 1.88428 1.86085 1.92974 1.91666 1.90094 1.92434 1.91871 1.87244 1.92973 1.90095 1.91666 1.91871 1.92435 1.87244 1.98729 1.89528 1.87660 1.92581 1.90584 1.86879 1.98729 1.87659 1.89528 1.90584 1.92582 1.86880 2.01929 1.92572 2.33818 1.87928 2.18624 2.21767 1.85226 2.36947 2.06145 1.91966 2.20402 2.15951 2.09240 2.10318 2.08761 2.05455 2.11571 2.11293 2.10155 2.09071 2.09092 2.09691 2.08760 2.09868 1.94983 1.94979 1.94095 1.86081 1.87920 1.87918 1.94876 1.94168 1.94875 1.88011 1.86042 1.88013 3.14158 0.00001 0.00000 -3.14159 -0.92788 -3.08084 1.18591 1.25363 -0.89933 -2.91576 0.92791 -1.18586 3.08088 -1.25360 2.91581 0.89937 -0.94203 -3.06939 1.16803 -3.13016 1.02566 -1.02010 1.10821 -1.01915 -3.06491 0.94205 -1.16801 3.06941 3.13019 1.02012 -1.02564 -1.10819 3.06493 1.01916 1.08281 -2.05881 -1.08281 2.05876 -3.14159 -0.00002 0.94765 3.08392 -1.14975 3.07049 -1.07643 0.97309 -1.15181 0.98445 3.03397 -0.94771 1.14968 -3.08398 1.15176 -3.03404 -0.98451 -3.07054 -0.97315 1.07638 -0.00002 3.14159 -3.14159 0.00002 0.00002 -3.14159 -3.14159 -0.00001 -0.00001 3.14157 3.14159 -0.00001 -3.14156 0.00002 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14158 -0.00001 3.14152 3.14159 -0.00006 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14153 0.00006 2.10081 -2.09954 0.00061 -1.04084 1.04199 -3.14105 -2.10062 0.00051 2.10166 1.04097 -3.14108 -1.03992 -0.00023 -0.00028 -0.00016 -0.00016 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00015 0.00004 0.00003 0.00015 0.00003 0.00004 0.00003 0.00005 0.00005 0.00003 0.00018 0.00011 0.00001 0.00018 0.00004 0.00008 0.00006 0.00001 0.00004 0.00002 0.00005 0.00011 0.00012 0.00002 0.00002 0.00004 0.00001 0.00004 0.00001 0.00015 0.00005 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00005 -0.00001 -0.00003 -0.00007 0.00005 0.00002 -0.00007 0.00002 0.00006 0.00000 0.00008 -0.00008 -0.00003 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00005 0.00004 0.00004 0.00002 0.00003 0.00005 0.00003 -0.00004 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 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0.00002 -0.00012 0.00020 -0.00004 -0.00017 -0.00012 0.00010 0.00002 -0.00004 0.00002 0.00001 0.00006 0.00007 -0.00001 -0.00032 0.00010 0.00010 0.00005 -0.00007 0.00005 0.00012 -0.00026 0.00011 -0.00001 -0.00004 -0.00001 0.00001 0.00022 0.00014 -0.00021 0.00212 0.00204 0.00169 -0.00022 0.00021 -0.00015 -0.00213 -0.00169 -0.00205 0.00008 0.00021 -0.00019 0.00003 0.00016 -0.00024 0.00033 0.00046 0.00006 -0.00008 0.00019 -0.00021 -0.00003 0.00024 -0.00017 -0.00033 -0.00006 -0.00046 0.00010 0.00014 -0.00013 -0.00009 -0.00001 0.00003 -0.00038 -0.00005 -0.00016 -0.00038 -0.00005 -0.00015 -0.00026 0.00007 -0.00004 0.00039 0.00016 0.00006 0.00027 0.00004 -0.00006 0.00038 0.00016 0.00006 0.00008 0.00002 0.00004 -0.00002 -0.00008 -0.00005 -0.00003 0.00001 0.00006 0.00003 0.00003 0.00000 -0.00006 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00026 -0.00010 0.00006 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-0.00003 -0.00001 0.00001 0.00039 0.00036 0.00003 0.00430 0.00428 0.00395 -0.00039 -0.00005 -0.00037 -0.00431 -0.00396 -0.00429 0.00020 0.00037 0.00013 -0.00009 0.00008 -0.00016 0.00024 0.00041 0.00017 -0.00020 -0.00014 -0.00037 0.00008 0.00015 -0.00009 -0.00025 -0.00018 -0.00042 0.00030 0.00034 -0.00035 -0.00031 -0.00002 0.00001 -0.00087 -0.00040 -0.00123 -0.00100 -0.00053 -0.00136 -0.00116 -0.00070 -0.00153 0.00088 0.00125 0.00042 0.00118 0.00155 0.00071 0.00102 0.00138 0.00055 0.00006 0.00002 0.00002 -0.00002 -0.00006 -0.00003 -0.00002 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00038 -0.00004 -0.00020 -0.00036 -0.00003 -0.00019 0.00014 -0.00005 -0.00024 0.00014 -0.00005 -0.00024 2.70600 2.66905 2.80342 2.80342 1.94760 2.94764 2.94764 2.83309 2.09745 2.93436 2.09314 2.09289 2.93435 2.09289 2.09314 2.08909 2.09637 2.09638 2.08909 2.61179 2.75052 2.05722 2.68695 2.67685 2.64528 2.67150 2.07064 2.67651 2.06768 2.72269 2.87165 2.87011 2.09245 2.09246 2.08499 2.09254 2.08461 2.09253 1.84834 1.95715 1.94088 1.94088 1.91701 1.95708 1.88413 1.95709 1.88412 1.86069 1.92946 1.91671 1.90140 1.92433 1.91855 1.87239 1.92945 1.90141 1.91671 1.91856 1.92433 1.87239 1.98718 1.89584 1.87727 1.92556 1.90524 1.86852 1.98718 1.87727 1.89584 1.90524 1.92557 1.86853 2.01929 1.92550 2.33840 1.87915 2.18648 2.21756 1.85207 2.36929 2.06183 1.91972 2.20437 2.15910 2.09219 2.10308 2.08792 2.05459 2.11549 2.11311 2.10153 2.09060 2.09105 2.09714 2.08745 2.09860 1.94992 1.94989 1.94080 1.86098 1.87910 1.87909 1.94880 1.94157 1.94880 1.88000 1.86067 1.88002 3.14158 -0.00002 0.00000 -3.14157 -0.92750 -3.08048 1.18595 1.25793 -0.89505 -2.91181 0.92752 -1.18591 3.08051 -1.25791 2.91185 0.89508 -0.94183 -3.06902 1.16816 -3.13026 1.02573 -1.02027 1.10845 -1.01874 -3.06474 0.94185 -1.16815 3.06904 3.13027 1.02027 -1.02573 -1.10844 3.06474 1.01875 1.08311 -2.05847 -1.08315 2.05845 3.14158 0.00000 0.94679 3.08352 -1.15098 3.06949 -1.07696 0.97172 -1.15297 0.98376 3.03244 -0.94683 1.15093 -3.08356 1.15294 -3.03249 -0.98379 -3.06952 -0.97177 1.07693 0.00004 -3.14158 -3.14157 0.00000 -0.00004 3.14157 3.14158 0.00000 0.00002 -3.14159 -3.14158 -0.00001 3.14158 0.00000 0.00000 -3.14158 3.14157 -0.00001 0.00001 -3.14158 0.00000 3.14155 3.14159 -0.00005 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14155 0.00004 2.10043 -2.09959 0.00041 -1.04121 1.04196 -3.14123 -2.10048 0.00046 2.10143 1.04111 -3.14113 -1.04016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000047 0.006766 0.000588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.174126e-06 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 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 8 11 6 7 27 4 5 8 18 6 19 20 7 21 22 23 24 25 26 9 10 28 11 12 13 14 29 15 30 15 16 17 31 32 33 34 35 36 1.4321 1.413 1.4841 1.4841 1.0308 1.5599 1.5599 1.4992 1.1099 1.5525 1.1076 1.1075 1.5525 1.1075 1.1076 1.1054 1.1093 1.1093 1.1054 1.3819 1.4554 1.0886 1.4217 1.4165 1.3997 1.4136 1.0957 1.4163 1.0942 1.4408 1.5194 1.5186 1.1073 1.1073 1.1033 1.1073 1.1031 1.1073 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 A68 A69 A70 8 6 6 7 4 4 4 5 5 8 3 3 3 6 6 19 3 3 3 7 7 21 2 2 2 4 4 23 2 2 2 5 5 25 1 1 3 8 8 10 9 9 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 14 14 14 31 31 32 15 15 15 34 34 35 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 11 7 27 27 5 8 18 8 18 18 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 3 9 9 10 28 28 11 12 12 10 13 13 14 29 29 15 30 30 15 16 16 14 17 17 31 32 33 32 33 33 34 35 36 35 36 36 105.8751 112.0681 111.1219 111.1216 109.8038 112.1368 107.9618 112.1368 107.961 106.6188 110.5661 109.8166 108.9158 110.2567 109.9338 107.283 110.5652 108.9164 109.8166 109.9341 110.2569 107.2829 113.8636 108.5916 107.521 110.341 109.1968 107.0737 113.8631 107.5206 108.5917 109.1964 110.3416 107.0744 115.6968 110.3354 133.9677 107.6746 125.2625 127.063 106.1266 135.7609 118.1125 109.9883 126.2811 123.7306 119.8856 120.5031 119.6114 117.7172 121.221 121.0618 120.4101 119.7889 119.801 120.1441 119.6106 120.2453 111.7173 111.7148 111.2084 106.6168 107.6702 107.6692 111.6556 111.2502 111.6553 107.7223 106.5944 107.7238 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 D97 D98 D99 D100 D101 11 11 8 8 7 7 7 27 27 27 6 6 6 27 27 27 5 5 5 8 8 8 18 18 18 4 4 4 8 8 8 18 18 18 4 4 5 5 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 3 3 8 8 28 28 9 9 12 12 9 9 11 11 1 1 10 10 10 10 29 29 11 11 30 30 12 12 16 16 12 12 12 15 15 15 13 13 13 14 14 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 8 8 11 11 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 3 9 10 13 4 23 24 4 23 24 5 25 26 5 25 26 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 1 9 1 9 1 9 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 10 28 10 28 11 12 11 12 1 13 1 13 14 29 14 29 15 30 15 30 15 16 15 16 14 17 14 17 13 17 13 17 31 32 33 31 32 33 34 35 36 34 35 179.9995 0.0006 0.0002 -179.9996 -53.1636 -176.5192 67.9477 71.8278 -51.5278 -167.0608 53.1654 -67.9449 176.5214 -71.8262 167.0635 51.5298 -53.9742 -175.8631 66.9234 -179.3452 58.7659 -58.4475 63.4958 -58.3932 -175.6066 53.9756 -66.9221 175.8642 179.3466 58.4488 -58.7648 -63.4948 175.6074 58.3938 62.0403 -117.961 -62.0404 117.9582 180.0004 -0.0009 54.2966 176.6955 -65.8759 175.9263 -61.6748 55.7538 -65.9939 56.4051 173.8336 -54.2998 65.8717 -176.6988 65.991 -173.8376 -56.4081 -175.929 -55.7575 61.672 -0.0011 -180.0002 -179.9998 0.0011 0.0011 180.0004 180.0003 -0.0005 -0.0008 -180.001 -180.0002 -0.0005 180.0017 0.0009 0.0008 -179.9999 179.9997 0.0002 0.0 -179.9996 -0.0008 179.9957 179.9999 -0.0036 0.0 -179.9997 179.9996 -0.0001 0.0004 180.0001 -179.9961 0.0036 120.3676 -120.295 0.0349 -59.6358 59.7015 -179.9686 -120.3569 0.029 120.4165 59.6434 -179.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:16,17,4,5,6,7,12,13,9,14,15,3,10,11,8,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:36ONCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s1s10;s10;s11;s12;s13s14;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s9;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701950 0.000000 2.433314 2.925853 0.000000 3.020371 2.473392 1.537042 0.000000 3.021330 2.473405 1.536965 2.520501 0.000000 4.417611 1.463202 2.527042 1.528945 2.904156 0.000000 4.418055 1.463129 2.527007 2.904124 1.528793 2.418801 0.000000 1.352576 4.331093 1.520125 2.538192 2.538241 3.887280 3.887256 0.000000 2.250018 5.564350 2.644232 3.678013 3.677953 5.007907 5.007877 1.366354 0.000000 2.259137 6.538880 3.732463 4.593317 4.593985 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2.922365 8.591129 8.927197 8.816659 8.543647 8.481990 11.175359 10.884401 10.672369 10.835122 11.006995 6.331422 3.509905 4.996103 1.775780 0.000000 6.166725 10.713152 7.792914 8.607060 8.607185 10.097786 10.097877 6.324268 5.222285 4.042319 4.825479 2.628355 4.652115 2.176878 3.483468 1.103273 4.054892 7.989297 8.335834 8.582154 8.582310 8.336043 10.753546 10.300005 10.300057 10.753716 10.901158 5.448650 2.357804 5.627677 1.784629 1.784624 0.000000 5.720296 10.458615 8.085269 8.436269 8.700795 9.955732 10.172947 6.685479 6.303829 4.883202 4.461499 4.225754 3.279908 2.889994 2.184818 2.922895 1.107335 8.759244 8.312034 7.909558 8.203618 8.765648 10.347785 10.548230 10.762538 10.703429 10.271049 7.103365 4.982913 3.532816 2.469826 3.042995 3.986086 0.000000 5.052115 9.599502 7.530387 7.873850 7.873661 9.308015 9.307873 6.257547 6.202968 4.881524 4.020196 4.652912 2.626089 3.486698 2.176498 4.054372 1.103065 8.356559 7.967620 7.203016 7.202820 7.967284 9.699404 10.026210 10.026041 9.699206 9.282788 7.156831 5.618455 2.382246 3.984839 3.985481 5.141323 1.785099 0.000000 5.720653 10.459078 8.085563 8.701103 8.436709 10.173296 9.956201 6.685703 6.303861 4.883182 4.461731 4.225470 3.280245 2.889584 2.184809 2.922023 1.107327 8.759450 8.765863 8.203983 7.910118 8.312438 10.703747 10.762858 10.548595 10.348366 10.271580 7.103302 4.982494 3.533378 3.040825 2.469868 3.985500 1.775597 1.785110 0.000000 1.4844251 0.1894421 0.1804927 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= 200 200 200 200 200 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8645 LenP2D= 28137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.18D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.656584590927 -711.747410252236 -0.090825661309 -711.939048123030 -0.191637870794 -711.578413948580 0.360634174451 -711.954923833992 -0.376509885413 -711.993807858285 -0.038884024292 -711.993999663899 -0.000191805615 -711.994018838721 -0.000019174822 -711.994022247408 -0.000003408687 -711.994076391685 -0.000054144277 -711.994076601125 -0.000000209440 -711.994076648854 -0.000000047730 -711.994076803425 -0.000000154570 -711.994076811864 -0.000000008440 -711.994076812400 -0.000000000535 -711.994076812443 -0.000000000043 -711.994076812461 -0.000000000018 -711.994076812 17 7.096003031160e+02 -3.994530668579e+03 1.403795707081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 983040000 MDV= 746651375 LenX= 746651375 LenY= 746607670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.55235707e-01 1.67109844e-01 -4.30271790e-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 35 36 8 7 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 -0.011416996 -0.044760543 -0.000026283 -0.017086944 0.001797472 0.000050745 0.015750372 0.003851293 0.000003349 0.004924597 0.002937939 0.008678511 0.004980916 0.002805182 -0.008630399 0.001022335 -0.003799191 0.006773135 0.000933253 -0.003743781 -0.006825954 -0.057580518 0.031526422 0.000025716 -0.008754031 0.020466060 0.000024572 0.020293886 0.015916588 0.000001301 0.028593416 -0.026726831 0.000035035 -0.004537109 0.000265804 -0.000014614 -0.009031994 0.004374897 -0.000024613 0.002024160 0.029453918 -0.000025486 -0.002624042 -0.026541124 -0.000002943 0.004307330 0.003958166 0.000030337 0.001584766 -0.006052672 -0.000001389 -0.000496659 0.006268815 0.000011736 0.003963900 0.003813898 0.005615368 0.002591838 -0.005866778 -0.000881054 0.002580442 -0.005838608 0.000880216 0.003981371 0.003884349 -0.005695446 -0.003431004 -0.003023242 0.005554825 -0.003447665 0.006293551 -0.002364147 -0.003441895 0.006267338 0.002383202 -0.003431322 -0.003016142 -0.005558203 -0.001519980 -0.011269999 -0.000017289 -0.002036552 0.004089204 -0.000000242 0.003147755 0.005334710 0.000008874 -0.000405216 -0.006476339 -0.000001898 0.007549465 -0.003699477 0.003537386 0.007530129 -0.003662235 -0.003549440 -0.000645147 0.004922258 -0.000005211 0.008319035 0.000271815 0.003545525 -0.002493701 -0.004301129 -0.000008440 0.008301806 0.000278415 -0.003526783 0.057580518 0.010922561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -712.010780819096 -712.010800543853 -0.000019724757 -712.010799231108 0.000001312746 -712.010813872502 -0.000014641394 -712.010813995610 -0.000000123108 -712.010814098418 -0.000000102807 -712.010814192757 -0.000000094340 -712.010814216069 -0.000000023312 -712.010814216250 -0.000000000181 -712.010814216262 -0.000000000012 -712.010814216255 0.000000000007 -712.010814216 11 7.083749714008e+02 -3.954922260761e+03 1.384844248943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 983040000 MDV= 746651375 LenX= 746651375 LenY= 746607670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.813003 -13.973615 -9.955058 -9.948717 -9.916097 -9.914430 -9.914420 -9.911204 -9.907999 -9.907760 -9.902043 -9.899992 -9.899829 -9.890781 -9.890772 -9.890409 -9.889156 -0.999306 -0.822014 -0.778743 -0.738247 -0.720533 -0.691056 -0.675283 -0.673180 -0.622206 -0.616235 -0.572598 -0.558766 -0.539616 -0.528832 -0.517136 -0.491633 -0.458472 -0.442846 -0.416913 -0.408553 -0.398810 -0.397293 -0.394468 -0.388385 -0.384986 -0.379579 -0.357525 -0.356152 -0.350466 -0.342468 -0.339039 -0.334513 -0.331173 -0.318269 -0.311363 -0.306744 -0.303183 -0.291382 -0.290588 -0.276934 -0.276315 -0.248706 -0.200026 -0.185270 -0.161964 -0.044148 -0.017710 0.017173 0.067209 0.070476 0.084956 0.093614 0.098064 0.106871 0.107265 0.117207 0.117788 0.124072 0.130589 0.134402 0.140758 0.143655 0.147376 0.150461 0.160732 0.161143 0.167541 0.169789 0.178384 0.182178 0.184106 0.192804 0.199963 0.201168 0.204060 0.216349 0.219618 0.227447 0.232870 0.237321 0.242746 0.250822 0.265055 0.273260 0.281529 0.285091 0.286606 0.296860 0.296875 0.308343 0.314615 0.323651 0.335439 0.342496 0.352306 0.356479 0.358905 0.361841 0.363285 0.376089 0.388759 0.394014 0.401594 0.401660 0.409576 0.417866 0.419363 0.429624 0.432796 0.433068 0.438897 0.460780 0.474622 0.480450 0.489856 0.494540 0.503473 0.521379 0.536437 0.543134 0.563660 0.564758 0.591372 0.604870 0.610951 0.615531 0.643137 0.683272 0.694298 0.717201 0.740440 0.758644 0.783540 0.791591 0.793133 0.836232 0.840856 0.858249 0.866682 0.881246 0.917407 0.950751 0.961499 0.977279 0.980493 1.006264 1.010928 1.015083 1.020107 1.041040 1.045179 1.060316 1.069630 1.086727 1.103141 1.118241 1.135517 1.136206 1.154729 1.166317 1.189508 1.203710 1.208802 1.217277 1.229821 1.293545 1.325928 1.360368 1.375068 1.422356 1.446566 1.455842 1.533581 1.814098 22.330408 22.444910 22.523818 22.545106 22.582693 22.596856 22.624482 22.637027 22.650010 22.675660 22.676645 22.704409 22.725641 22.759808 22.809419 31.502068 41.561160 29.115764 22.049366 15.955294 15.953054 15.957151 15.958275 15.959502 15.956154 15.955790 15.952884 15.953723 15.953492 15.954315 15.956785 15.957815 15.955897 15.955946 2.468683 1.673078 1.540928 1.636081 1.584215 1.578316 1.430727 1.554757 1.568007 1.565831 1.583117 1.418732 1.436809 1.618331 1.345229 1.496631 1.206862 1.242572 1.278222 1.435651 1.278745 1.068497 1.256786 1.188783 1.198683 0.997239 1.386340 1.380324 0.993214 1.460105 1.136165 1.165625 1.308995 1.772272 1.443382 1.538470 1.131565 1.479952 1.272047 1.463796 1.379339 1.187413 1.449444 1.337390 1.748930 1.567838 1.652452 1.590399 1.725041 1.206848 1.207086 1.247923 1.223934 1.143052 1.075326 1.640641 1.104532 1.154485 1.121088 1.164706 1.267918 1.370265 0.991206 1.212858 1.225543 1.208512 1.380645 1.219589 1.580490 1.390638 1.566582 1.362541 1.081298 0.804418 1.631433 1.007717 1.370867 1.381693 1.443960 1.671264 1.232393 1.944208 1.234260 1.244876 1.339364 1.307304 1.779485 1.497541 1.388679 1.696281 1.766199 1.342357 1.879002 2.099727 1.665525 1.687033 1.468785 1.949900 1.612110 1.873298 1.991232 1.482845 2.273537 2.084467 1.645714 2.219076 1.574339 2.328312 2.212937 1.670387 2.404704 2.381084 2.302851 1.948709 2.492289 1.898748 1.959890 1.822879 1.983561 1.648902 1.840403 2.523894 2.232761 2.100913 2.496034 1.700305 2.981511 2.304199 2.910659 2.480162 2.216492 2.263101 2.196609 2.543633 2.528867 2.241550 2.549900 2.669043 3.139675 2.893169 2.735594 3.081244 2.870660 2.872110 2.844009 3.022788 2.663856 2.975370 2.886267 2.929229 2.866192 2.981437 2.810845 2.790549 2.539670 2.761447 2.838041 2.661989 2.573260 2.655982 2.863619 2.773553 2.629098 2.742696 2.673768 2.941423 2.764059 2.815636 2.679976 2.970570 3.348571 2.840460 3.546568 5.490156 57.409777 57.412008 57.414548 57.408522 57.412745 57.410027 57.393079 57.387911 57.403836 57.388107 57.389778 57.388161 57.397445 57.390842 57.383621 80.073513 105.840453 7.083749714008D+02 PT1536.200S 2017-09-24T20:34:19.000+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 35 36 O N 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 -0.228380 -0.186554 -0.215603 -0.464484 -0.464462 -0.481351 -0.481353 0.444311 -0.595871 0.313089 0.137861 -0.653647 -0.606830 0.348979 0.388375 -0.831336 -0.824523 0.235681 0.213017 0.225560 0.225501 0.213103 0.230772 0.212116 0.212088 0.230762 0.243951 0.272552 0.254844 0.262883 0.224209 0.224301 0.235184 0.225677 0.233948 0.225631 0.00000 -9.91443 -9.91442 -9.91120 -9.90800 -9.90776 -9.90204 -9.89999 -9.89983 -9.89078 -9.89077 -9.89041 -9.88916 -0.99931 -0.82201 -0.77874 -0.73825 -0.72053 -0.69106 -0.67528 -0.67318 -0.62221 -0.61624 -0.57260 -0.55877 -0.53962 -0.52883 -0.51714 -0.49163 -0.45847 -0.44285 -0.41691 -0.40855 -0.39881 -0.39729 -0.39447 -0.38839 -0.38499 -0.37958 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13238 0.85926 0.95248 0.91032 1.02506 1.14718 1.24537 0.22702 0.32475 0.46404 1.15940 0.83099 0.84309 0.71535 1.20688 0.93536 0.89109 0.48992 0.10059 0.05120 1.17428 0.81399 0.71786 0.64855 0.85396 0.91259 0.87137 0.05109 0.14567 0.03579 1.17431 0.81420 0.72449 0.62419 0.87036 0.91027 0.87341 0.07504 0.19859 0.16170 1.17431 0.81420 0.72449 0.62419 0.87035 0.91033 0.87336 0.07503 0.19872 0.16159 1.17434 0.81425 0.72970 0.63232 0.86643 0.91797 0.84212 0.11497 0.23891 0.13277 1.17434 0.81425 0.72970 0.63232 0.86644 0.91784 0.84223 0.11497 0.23875 0.13293 1.17451 0.81383 0.77509 0.35102 0.92466 0.75058 0.82602 -0.17384 -0.11979 0.22803 1.17427 0.81408 0.73783 0.57746 0.88662 0.94169 0.82670 0.09880 0.23898 0.27578 1.17430 0.81396 0.75362 0.38751 0.92941 0.89710 0.80654 -0.11630 -0.19434 0.23096 1.17437 0.81383 0.76837 0.33079 0.76037 0.95135 0.84883 0.01904 -0.02290 0.20016 1.17435 0.81398 0.74561 0.57727 0.90729 0.93509 0.78063 0.19753 0.23640 0.26148 1.17431 0.81404 0.74478 0.56458 0.91062 0.93698 0.79462 0.14677 0.23499 0.26205 1.17439 0.81395 0.75209 0.41682 0.89816 0.90377 0.77567 -0.06173 -0.22331 0.21266 1.17440 0.81397 0.75270 0.41846 0.90060 0.89950 0.77341 -0.10319 -0.21737 0.21617 1.17419 0.81429 0.72205 0.73902 0.88465 0.92536 0.91964 0.17361 0.24518 0.22862 1.17419 0.81429 0.72237 0.73725 0.90635 0.90357 0.92020 0.20237 0.21208 0.22791 0.51363 0.25901 0.51263 0.27998 0.51195 0.26820 0.51195 0.26820 0.51263 0.27998 0.51639 0.25928 0.51476 0.28075 0.51476 0.28075 0.51640 0.25928 0.50697 0.24286 0.51222 0.22035 0.51684 0.23558 0.51364 0.23175 0.50859 0.26800 0.50858 0.26798 0.51245 0.25642 0.50829 0.26681 0.51244 0.25600 0.50829 0.26684 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 O N 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 -0.287867 -0.223864 -0.225153 -0.426570 -0.426573 -0.463773 -0.463769 0.449878 -0.572220 0.317244 0.155778 -0.629618 -0.583729 0.337530 0.371352 -0.826632 -0.820580 0.227355 0.207387 0.219847 0.219847 0.207388 0.224322 0.204489 0.204486 0.224324 0.250170 0.267438 0.247579 0.254610 0.223414 0.223441 0.231133 0.224898 0.231562 0.224872 0.00000 6.12794947e-01 1.10972142e-01 -2.14038658e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5576 0.2821 -0.0001 1.5829 -103.6405 -93.4335 -103.2764 -1.2493 -0.0012 0.0051 -3.5237 6.6833 -3.1596 -1.2493 -0.0012 0.0051 174.5241 5.3602 0.0044 -1.2639 -2.3365 -0.0134 -14.7193 -1.7935 0.0070 0.0052 -7831.6096 -710.8734 -417.5254 -17.2579 0.2382 43.4533 -0.0319 0.2208 -0.1205 -1223.0626 -1215.2569 -212.5113 -0.0137 0.0824 10.6488 0 -712.0108142 4.962E-9 1.148E-4 -2.6197951,4.9688526,-2.3490575,-0.9288193,-0.0008575,0.0037713 C01 [X(C15H19N1O1)] 0.6127949 0.1109721 -0.0000214 @ 0.000231221 0.000375352 0.000000529 0.000362126 0.000118656 -0.000000497 -0.000097569 -0.000020876 -0.000000679 0.000187846 0.000060886 0.000000427 0.000186368 0.000060402 0.000000699 -0.000298060 -0.000148015 -0.000214576 -0.000297808 -0.000148459 0.000215503 -0.000054896 -0.000440527 -0.000001723 -0.000018709 0.000207597 0.000002788 0.000171827 0.000073840 -0.000001670 -0.000480299 -0.000295443 0.000000990 0.000016861 0.000076530 0.000000455 0.000098670 -0.000011135 -0.000000173 -0.000044060 -0.000039328 0.000000400 -0.000100214 0.000052678 -0.000001140 0.000085683 -0.000012712 -0.000001375 0.000101762 -0.000034236 0.000000267 0.000005686 0.000034039 0.000000232 0.000018411 0.000021351 0.000027362 -0.000013932 -0.000034084 0.000025857 -0.000013544 -0.000034023 -0.000026163 0.000018664 0.000021837 -0.000027852 0.000009016 0.000008917 0.000048163 0.000010523 0.000056623 0.000029534 0.000010312 0.000056618 -0.000029743 0.000008998 0.000008968 -0.000048349 -0.000099053 0.000024523 -0.000000025 0.000015396 0.000011368 -0.000000011 -0.000008953 0.000009140 -0.000000021 -0.000022781 -0.000021716 -0.000000126 0.000015099 -0.000006592 0.000011135 0.000015336 -0.000007648 -0.000009042 -0.000007078 0.000031909 -0.000000595 0.000005289 -0.000008904 0.000012457 -0.000023310 -0.000038118 0.000000039 0.000005171 -0.000009416 -0.000013077 210.1665999999999 AuxInfo=1/0/N:16,17,4,5,6,7,12,13,9,14,15,3,10,11,8,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:36ONCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s1s10;s10;s11;s12;s13s14;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s9;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000171344 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,4,5,6,7,12,13,9,14,15,3,10,11,8,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:36ONCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s1s10;s10;s11;s12;s13s14;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s9;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21322.inp" -scrdir="/scratch/" chk=000171344-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000171344 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 16 14 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 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 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 2 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 (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| 0.000482 0.000114 0.004328 0.001410 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.855668e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.6922327614 208 484 208 62 62 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 36 36 36 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,4,5,6,7,12,13,9,14,15,3,10,11,8,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:36ONCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s1s10;s10;s11;s12;s13s14;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s9;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.826544 0.000000 2.482045 2.992666 0.000000 3.055768 2.545001 1.559870 0.000000 3.055768 2.544996 1.559868 2.552472 0.000000 4.476941 1.484124 2.558268 1.552466 2.948524 0.000000 4.476944 1.484128 2.558251 2.948517 1.552465 2.461779 0.000000 1.432136 4.395257 1.499192 2.538343 2.538342 3.899692 3.899681 0.000000 2.310038 5.642578 2.652163 3.702036 3.702018 5.043473 5.043443 1.381927 0.000000 2.321900 6.671278 3.779645 4.649434 4.649425 6.115977 6.115961 2.291101 1.455388 0.000000 1.412993 6.222985 3.665893 4.310369 4.310362 5.796818 5.796814 2.270383 2.299760 1.421719 0.000000 3.641184 8.085145 5.171111 6.020582 6.020572 7.497535 7.497516 3.696393 2.660533 1.416473 2.434241 0.000000 2.509245 7.265447 4.951784 5.434288 5.434278 6.906213 6.906211 3.634816 3.652585 2.488051 1.399683 2.867664 0.000000 4.193078 8.934880 6.160863 6.885439 6.885422 8.404561 8.404543 4.662362 3.876862 2.449529 2.790907 1.413632 2.476219 0.000000 3.755571 8.576543 6.072426 6.638600 6.638585 8.148739 8.148729 4.640705 4.265915 2.848791 2.410227 2.477181 1.416336 1.440848 0.000000 5.711511 10.430974 7.609678 8.348443 8.348397 9.869284 9.869239 6.112016 5.190460 3.840261 4.310314 2.537967 3.862702 1.519443 2.561416 0.000000 5.043523 9.788244 7.457555 7.922222 7.922203 9.413052 9.413042 6.073987 5.780256 4.367355 3.806519 3.865266 2.537245 2.566407 1.518595 2.960922 0.000000 3.388698 3.344663 1.109870 2.175496 2.175484 2.801423 2.801384 2.105030 2.776879 4.142756 4.374095 5.435465 5.737479 6.591192 6.721304 7.956819 8.172797 0.000000 3.402577 3.488327 2.198037 1.107590 3.515780 2.197174 3.945358 2.786565 3.645110 4.576406 4.423202 5.843361 5.551440 6.749627 6.627283 8.143108 7.929395 2.496972 0.000000 2.723401 2.859990 2.186268 1.107482 2.834753 2.192948 3.372900 2.769978 4.036255 4.678533 4.015364 6.035216 4.929772 6.695415 6.226653 8.186549 7.382720 3.087206 1.783849 0.000000 2.723421 2.859964 2.186274 2.834750 1.107483 3.372879 2.192951 2.769996 4.036258 4.678547 4.015379 6.035229 4.929781 6.695422 6.226658 8.186524 7.382720 3.087203 3.849523 2.667726 0.000000 3.402562 3.488327 2.198033 3.515779 1.107589 3.945377 2.197177 2.786554 3.645071 4.576378 4.423174 5.843331 5.551404 6.749583 6.627240 8.143013 7.929344 2.496960 4.362026 3.849517 1.783847 0.000000 5.125698 2.114421 3.521862 2.196651 3.947646 1.105450 3.405644 4.722421 5.863500 6.836435 6.421573 8.192670 7.424671 9.021923 8.684189 10.481078 9.872448 3.818217 2.552521 2.513982 4.190993 4.990118 0.000000 5.078965 2.103419 2.838456 2.184754 3.367203 1.109275 2.749915 4.219953 5.162483 6.396612 6.313642 7.732336 7.531179 8.772683 8.687075 10.187719 10.030729 2.627386 2.499032 3.101000 4.059244 4.179030 1.781170 0.000000 5.078931 2.103419 2.838394 3.367142 2.184748 2.749886 1.109276 4.219897 5.162406 6.396552 6.313598 7.732273 7.531142 8.772623 8.687027 10.187633 10.030684 2.627290 4.178943 4.059215 3.101002 2.499053 3.743408 2.571904 0.000000 5.125730 2.114424 3.521854 3.947657 2.196657 3.405644 1.105449 4.722424 5.863472 6.836433 6.421594 8.192663 7.424699 9.021922 8.684204 10.481033 9.872466 3.818169 4.990116 4.191045 2.514013 2.552514 4.214997 3.743420 1.781178 0.000000 4.813268 1.030814 3.461436 2.873545 2.873524 2.089923 2.089924 4.688529 6.025599 6.880445 6.225382 8.292939 7.112406 9.002205 8.482175 10.517987 9.583693 4.057871 3.865762 2.781690 2.781643 3.865736 2.375748 2.969894 2.969896 2.375761 0.000000 3.357287 5.981813 3.057156 4.150562 4.150539 5.321289 5.321247 2.198160 1.088633 2.283214 3.357812 3.128592 4.670496 4.493973 5.124596 5.629193 6.641350 2.760325 3.978026 4.710879 4.710877 3.977984 6.183235 5.210001 5.209909 6.183183 6.518434 0.000000 4.508485 8.643459 5.662006 6.579854 6.579844 7.999262 7.999238 4.273985 3.016188 2.186936 3.437266 1.095745 3.963353 2.174802 3.467727 2.734533 4.739733 5.721758 6.315893 6.746920 6.746934 6.315865 8.731045 8.093085 8.093015 8.731026 8.957961 3.101019 0.000000 2.810330 7.217939 5.278150 5.580470 5.580458 6.969361 6.969364 4.155780 4.470367 3.476118 2.178057 3.961741 1.094154 3.475718 2.191425 4.750570 2.757945 6.194797 5.807690 4.885533 4.885537 5.807651 7.393679 7.723691 7.723662 7.393719 6.911619 5.535514 5.057458 0.000000 6.221849 10.964527 8.202502 8.772364 9.026871 10.317660 10.527255 6.714117 5.859861 4.498185 4.828313 3.280850 4.222563 2.186292 2.884182 1.107280 2.921449 8.591635 8.482633 8.543967 8.816710 8.927283 10.835600 10.672975 10.884665 11.175477 11.007198 6.332070 3.510580 4.995724 0.000000 6.221711 10.964230 8.202118 9.026706 8.771898 10.527042 10.317191 6.713757 5.859357 4.497813 4.828223 3.280408 4.222795 2.186268 2.884590 1.107288 2.922365 8.591128 8.927196 8.816659 8.543647 8.481989 11.175359 10.884401 10.672369 10.835122 11.006995 6.331421 3.509905 4.996102 1.775781 0.000000 6.166725 10.713152 7.792914 8.607060 8.607185 10.097787 10.097878 6.324268 5.222286 4.042320 4.825480 2.628355 4.652116 2.176878 3.483469 1.103273 4.054892 7.989297 8.335835 8.582155 8.582311 8.336043 10.753547 10.300006 10.300057 10.753717 10.901159 5.448650 2.357804 5.627677 1.784630 1.784624 0.000000 5.720296 10.458616 8.085269 8.436269 8.700795 9.955733 10.172948 6.685479 6.303829 4.883202 4.461499 4.225754 3.279908 2.889995 2.184818 2.922895 1.107335 8.759244 8.312034 7.909558 8.203619 8.765648 10.347786 10.548230 10.762538 10.703430 10.271050 7.103365 4.982914 3.532816 2.469826 3.042995 3.986087 0.000000 5.052115 9.599501 7.530387 7.873849 7.873661 9.308015 9.307873 6.257546 6.202967 4.881524 4.020195 4.652911 2.626089 3.486698 2.176498 4.054371 1.103065 8.356558 7.967619 7.203015 7.202820 7.967282 9.699404 10.026210 10.026040 9.699206 9.282788 7.156830 5.618454 2.382245 3.984839 3.985481 5.141323 1.785100 0.000000 5.720652 10.459078 8.085563 8.701102 8.436709 10.173296 9.956201 6.685703 6.303861 4.883183 4.461731 4.225470 3.280245 2.889584 2.184808 2.922023 1.107328 8.759449 8.765862 8.203983 7.910117 8.312437 10.703747 10.762858 10.548595 10.348365 10.271580 7.103302 4.982494 3.533377 3.040825 2.469869 3.985500 1.775598 1.785110 0.000000 C15H19NO 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,4,5,6,7,12,13,9,14,15,3,10,11,8,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:36ONCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s1s10;s10;s11;s12;s13s14;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s9;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4844253 0.1894421 0.1804927 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= 9870 NPrTT= 49869 LenC2= 8645 LenP2D= 28137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.18D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.704789135304 -711.786554568114 -0.081765432810 -711.957809208135 -0.171254640022 -711.580077050048 0.377732158088 -711.968093177578 -0.388016127531 -712.010607098147 -0.042513920568 -712.010763423856 -0.000156325709 -712.010782411400 -0.000018987544 -712.010786630443 -0.000004219043 -712.010808953935 -0.000022323492 -712.010808999650 -0.000000045715 -712.010809187196 -0.000000187545 -712.010809280519 -0.000000093324 -712.010809288732 -0.000000008212 -712.010809289352 -0.000000000621 -712.010809289401 -0.000000000048 -712.010809289391 0.000000000010 -712.010809289 17 7.083749971931e+02 -3.954922318300e+03 1.384844279056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812855. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 4.58D+02 1.60D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 1.65D+02 2.63D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 4.89D-01 9.13D-02. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 1.69D-04 1.30D-03. 61 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 2.47D-08 1.53D-05. 6 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 1.43D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 1.13D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 501 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.180 4.595 157.323 0.001 -0.001 111.929 413.553 0.576 320.466 0.001 0.000 176.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2226.900S 2017-09-24T20:43:50.000+02:00 -18.81300 -13.97362 -9.95506 -9.94872 -9.91610 -9.91443 -9.91442 -9.91120 -9.90800 -9.90776 -9.90204 -9.89999 -9.89983 -9.89078 -9.89077 -9.89041 -9.88916 -0.99931 -0.82201 -0.77874 -0.73825 -0.72053 -0.69106 -0.67528 -0.67318 -0.62221 -0.61624 -0.57260 -0.55877 -0.53962 -0.52883 -0.51714 -0.49163 -0.45847 -0.44285 -0.41691 -0.40855 -0.39881 -0.39729 -0.39447 -0.38839 -0.38499 -0.37958 -0.35752 -0.35615 -0.35047 -0.34247 -0.33904 -0.33451 -0.33117 -0.31827 -0.31136 -0.30674 -0.30318 -0.29138 -0.29059 -0.27693 -0.27631 -0.24871 -0.20003 -0.18527 -0.16196 -0.04415 -0.01771 0.01717 0.06721 0.07048 0.08496 0.09362 0.09806 0.10687 0.10727 0.11721 0.11779 0.12407 0.13059 0.13440 0.14076 0.14366 0.14738 0.15046 0.16073 0.16114 0.16754 0.16979 0.17838 0.18218 0.18411 0.19280 0.19996 0.20117 0.20406 0.21635 0.21962 0.22745 0.23287 0.23732 0.24275 0.25082 0.26505 0.27326 0.28153 0.28509 0.28661 0.29686 0.29687 0.30834 0.31461 0.32366 0.33544 0.34250 0.35231 0.35648 0.35890 0.36184 0.36329 0.37609 0.38876 0.39401 0.40159 0.40166 0.40958 0.41787 0.41936 0.42962 0.43280 0.43307 0.43890 0.46078 0.47462 0.48045 0.48986 0.49454 0.50347 0.52138 0.53644 0.54313 0.56366 0.56476 0.59137 0.60487 0.61095 0.61553 0.64314 0.68327 0.69430 0.71720 0.74044 0.75865 0.78354 0.79159 0.79313 0.83623 0.84085 0.85825 0.86668 0.88125 0.91741 0.95075 0.96150 0.97728 0.98049 1.00626 1.01093 1.01509 1.02011 1.04104 1.04518 1.06032 1.06963 1.08673 1.10314 1.11824 1.13552 1.13621 1.15473 1.16632 1.18951 1.20371 1.20880 1.21728 1.22982 1.29354 1.32593 1.36037 1.37507 1.42236 1.44657 1.45584 1.53358 1.81410 22.33041 22.44491 22.52382 22.54511 22.58269 22.59686 22.62448 22.63703 22.65001 22.67566 22.67665 22.70441 22.72564 22.75981 22.80942 31.50207 41.56116 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 O N 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 -0.287867 -0.223859 -0.225139 -0.426578 -0.426581 -0.463778 -0.463774 0.449880 -0.572216 0.317243 0.155787 -0.629626 -0.583735 0.337520 0.371369 -0.826635 -0.820573 0.227354 0.207388 0.219850 0.219850 0.207388 0.224323 0.204491 0.204488 0.224326 0.250170 0.267436 0.247579 0.254609 0.223413 0.223441 0.231134 0.224894 0.231561 0.224867 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 O N C C C C C C C C C C C C C C C -0.287867 0.026311 0.002215 0.000660 0.000658 -0.034964 -0.034961 0.449880 -0.304781 0.317243 0.155787 -0.382046 -0.329125 0.337520 0.371369 -0.148647 -0.139250 0.00000 6.12210008e-01 -1.14146005e-01 4.03888323e-05 2.60180385e+02 4.59530827e+00 1.57322888e+02 6.41073846e-04 -7.36724661e-04 1.11929477e+02 -11.6367 -10.4276 0.0004 0.0005 0.0007 2.8154 32.7596 47.5260 51.7759 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 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 32.7562 47.5219 51.6550 120.3843 134.6707 143.1971 166.8753 180.9998 218.4758 225.4878 281.0544 293.8021 304.4322 323.1794 351.4123 400.1638 419.8120 440.3846 454.8562 456.1784 493.7147 538.6372 563.6070 640.3468 652.8084 660.6664 723.8492 744.2095 747.4821 763.2548 796.9671 804.7152 823.2317 854.1529 868.6854 885.3447 885.9160 895.3000 908.8475 954.7526 991.9810 998.5414 1002.0874 1008.7686 1029.4978 1051.2760 1070.9655 1082.5088 1102.2056 1120.8199 1144.9515 1150.2870 1170.4322 1181.9900 1226.8004 1231.8644 1248.8639 1255.3118 1283.5136 1290.2671 1305.4502 1316.9585 1321.6241 1334.2554 1341.6265 1358.1617 1389.3505 1391.6501 1405.9803 1428.8303 1440.2324 1450.0839 1454.1981 1458.9847 1460.8026 1461.2322 1465.7816 1476.4110 1483.0604 1485.1448 1585.8696 1595.8630 1638.0842 2966.2332 2967.9448 2968.7502 2970.7679 2975.0183 2980.6028 2983.3586 3036.6333 3039.0738 3040.4680 3043.5191 3050.2995 3054.7331 3080.5240 3083.6358 3133.9100 3154.4951 3217.9767 3419.9363 3.4681 3.6666 4.1492 1.1821 3.0490 2.4383 3.1834 1.1616 1.7373 5.1208 3.9926 2.4941 2.3879 3.7780 2.1024 4.4578 3.2950 2.9152 5.6736 3.0988 2.6375 1.9394 3.3439 4.1937 1.8840 4.7405 5.2553 3.7351 3.3270 5.3007 1.5253 2.8821 1.3665 3.0842 1.3717 3.9626 1.4892 1.9201 2.5269 1.5932 2.0867 1.3954 1.6545 2.5440 1.4380 1.6249 3.7304 2.0784 1.6000 1.7132 1.7272 2.9396 2.3606 2.6816 1.3010 3.1233 1.2955 1.3561 1.6615 1.2780 7.4566 1.2688 1.2685 1.2659 1.3347 1.3679 3.5703 1.2577 1.3614 2.6642 1.1164 1.0815 1.0989 1.1346 1.0472 1.0896 2.1180 1.0457 1.1429 1.7325 8.3480 7.5968 7.7997 1.0377 1.0380 1.0636 1.0663 1.0803 1.0593 1.0624 1.0970 1.0989 1.0969 1.0989 1.1035 1.1031 1.0982 1.0975 1.0920 1.0926 1.0981 1.0743 0.0022 0.0049 0.0065 0.0101 0.0326 0.0295 0.0522 0.0224 0.0489 0.1534 0.1858 0.1268 0.1304 0.2325 0.1530 0.4206 0.3422 0.3331 0.6916 0.3799 0.3788 0.3315 0.6258 1.0132 0.4730 1.2191 1.6224 1.2188 1.0952 1.8194 0.5708 1.0996 0.5456 1.3258 0.6099 1.8300 0.6886 0.9068 1.2298 0.8557 1.2098 0.8198 0.9789 1.5253 0.8980 1.0581 2.5209 1.4350 1.1453 1.2681 1.3340 2.2917 1.9053 2.2073 1.1537 2.7925 1.1904 1.2590 1.6127 1.2535 7.4871 1.2965 1.3054 1.3278 1.4155 1.4866 4.0605 1.4351 1.5856 3.2047 1.3644 1.3399 1.3691 1.4229 1.3167 1.3707 2.6811 1.3430 1.4811 2.2514 12.3699 11.3992 12.3311 5.3795 5.3873 5.5232 5.5446 5.6333 5.5447 5.5713 5.9598 5.9800 5.9746 5.9971 6.0491 6.0645 6.1404 6.1489 6.3190 6.4060 6.6995 7.4029 0.3771 0.2037 0.6656 0.0356 3.0872 0.4492 8.0659 0.0871 0.0151 0.3084 0.0101 0.7084 3.1536 0.8026 10.8921 5.7907 9.2701 5.5642 0.4922 0.0295 1.4795 5.3064 0.0383 0.1025 192.5952 3.3548 8.1901 16.3624 1.9707 1.0088 0.3834 5.9553 14.0754 4.8264 29.4132 15.7558 24.0162 0.5449 6.7307 8.8869 12.5095 30.1846 0.8001 22.1426 17.0112 0.0609 19.1797 0.8786 2.5222 24.5325 16.8400 17.7697 10.6866 3.0778 9.4152 5.2183 4.7224 1.5162 2.5001 1.2718 15.6302 0.4435 3.3737 2.2406 19.9145 0.8503 0.7502 6.9788 18.9200 4.2383 9.0165 12.8584 11.9202 0.1573 0.4087 14.0614 55.3617 30.0461 0.0995 20.4620 10.6205 21.7076 3.8615 64.5748 39.7587 33.6399 51.9425 32.1683 40.6314 6.5960 40.8852 77.9429 4.7238 7.9784 2.6902 92.6338 39.4030 5.9760 16.3912 4.7729 6.0304 2.1028 8 7 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 0.00 0.00 -0.15 0.00 0.00 0.11 0.00 0.00 -0.07 -0.02 0.14 0.01 0.02 -0.14 0.01 -0.02 0.14 0.03 0.02 -0.14 0.03 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 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