Gaussian 09 GINC-KIMIK2077 CBGUSER 000209706 EM64L-G09RevD.01 11-Nov-2017 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 318.2182999999998 0 1 AuxInfo=1/0/N:24,9,19,6,22,16,18,14,12,25,23,17,11,10,8,7,21,20,15,13,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:42OOOON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s7;s6;s8;s9;s8;s1s12;s10;s2s13s14;s10;s5s16;s11;s11;s3s18;s4s20;s19s21;s1s2;s17;s3s4;s6;s6;s9;s9;s12;s14;s16;s18;s19;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14379.inp" -scrdir="/scratch/" chk=000209706.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 000209706 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 16 16 17 18 18 19 19 20 21 22 23 23 24 24 24 25 25 13 23 15 23 20 25 21 25 7 17 7 9 26 27 8 10 12 11 28 29 14 16 18 19 13 30 15 15 31 17 32 24 20 33 22 34 21 22 35 36 37 38 39 40 41 42 1.39 1.4623 1.383 1.4669 1.39 1.4656 1.3923 1.4639 1.3399 1.3841 1.509 1.5377 1.1159 1.1085 1.4401 1.4262 1.4415 1.5061 1.1106 1.11 1.4459 1.4186 1.4212 1.3964 1.3571 1.0866 1.4497 1.3571 1.0859 1.388 1.0868 1.4919 1.3748 1.0861 1.4144 1.089 1.4264 1.3757 1.0855 1.0982 1.0982 1.1035 1.0998 1.0984 1.0977 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 15 20 21 7 7 7 7 9 9 26 5 5 6 7 7 10 6 6 6 11 11 28 8 8 14 9 9 18 8 8 13 1 1 12 10 10 15 2 2 13 10 10 17 5 5 16 11 11 20 11 11 22 3 3 18 4 4 20 19 19 21 1 1 1 2 2 36 17 17 17 38 38 39 3 3 3 4 4 41 1 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 23 25 25 17 9 26 27 26 27 27 6 8 8 10 12 12 11 28 29 28 29 29 14 16 16 18 19 19 13 30 30 12 15 15 15 31 31 13 14 14 17 32 32 16 24 24 20 33 33 22 34 34 18 21 21 20 22 22 21 35 35 2 36 37 36 37 37 38 39 40 39 40 40 4 41 42 41 42 42 106.3953 106.5941 106.0424 105.9283 119.6062 112.1194 109.5912 109.8578 109.249 110.2852 105.5227 115.6919 122.5225 121.785 117.3582 121.8775 120.7624 111.801 110.3794 109.0034 110.0653 110.2203 105.1584 120.9619 119.0497 119.988 118.6499 120.0243 121.3257 116.7384 120.8738 122.3866 128.0132 109.4358 122.5509 116.5602 120.3279 123.1119 109.4205 128.1603 122.4187 119.6584 119.6172 120.7242 121.7765 116.0676 122.155 116.1329 121.6109 122.2485 122.2007 119.7937 118.0047 127.8427 109.8482 122.3086 109.9514 128.105 121.9436 116.0881 121.5787 122.333 108.154 107.987 108.0015 107.7253 107.7292 116.9633 111.8332 111.0885 111.588 106.8785 107.3218 107.8938 108.2274 107.8265 107.8135 107.9315 107.9096 116.8655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 23 23 13 13 13 23 23 15 15 15 25 25 20 20 20 25 25 21 21 21 17 17 7 7 9 9 26 26 27 27 7 7 7 26 26 26 27 27 27 5 5 6 6 7 7 12 12 7 7 10 10 6 6 28 28 29 29 8 8 16 16 8 8 14 14 9 9 19 19 9 9 18 18 8 8 30 30 1 1 12 12 10 10 31 31 10 10 32 32 5 5 5 16 16 16 11 11 33 33 11 11 34 34 3 3 18 18 4 4 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 23 23 23 15 15 23 23 23 20 20 25 25 25 21 21 25 25 25 7 7 17 17 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 24 24 24 24 24 24 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 12 15 2 36 37 13 14 1 36 37 18 21 4 41 42 20 22 3 41 42 6 8 16 24 5 8 5 8 5 8 11 28 29 11 28 29 11 28 29 10 12 10 12 14 16 14 16 13 30 13 30 18 19 18 19 18 19 15 31 15 31 17 32 17 32 20 33 20 33 22 34 22 34 1 15 1 15 2 14 2 14 2 13 2 13 5 24 5 24 38 39 40 38 39 40 3 21 3 21 21 35 21 35 4 22 4 22 19 35 19 35 -179.9198 0.1715 -0.1408 -116.457 116.1876 0.0498 -179.685 0.055 116.541 -116.4501 -179.9995 -0.244 0.4404 -116.072 116.9203 0.3236 -179.7384 -0.47 115.9744 -116.8876 178.6151 -1.6709 0.2392 -179.4321 -107.1115 73.1722 14.3815 -165.3348 129.8849 -49.8314 74.2681 -48.6054 -163.6273 -47.4211 -170.2946 74.6835 -162.9699 74.1566 -40.8653 1.9324 -177.562 -178.3708 2.1348 179.4538 -0.7795 -1.0459 178.7209 -179.6588 0.718 0.8637 -178.7594 -89.2899 90.7899 33.762 -146.1582 149.3061 -30.6141 0.5157 -179.5759 -179.2489 0.6596 -0.5354 179.6353 179.2336 -0.5957 -179.82 1.1694 0.0992 -178.9115 179.7445 -0.6068 -0.1735 179.4752 179.8932 -0.2089 -0.4898 179.408 -0.1433 179.6096 179.942 -0.3051 179.85 0.1464 -0.0556 -179.7593 0.862 -179.4868 -179.3106 0.3406 -3.9689 115.3542 -124.1987 176.3612 -64.3158 56.1314 179.8194 0.0915 -1.1768 179.0952 0.0466 179.908 -179.6081 0.2534 -0.0516 -179.9941 179.7199 -0.2225 -179.7863 0.3534 0.1449 -179.7154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 252 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14385 LenP2D= 45235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.59D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00095 0.00143 0.00197 0.00259 0.00845 0.01499 0.01610 0.01646 0.01681 0.01739 0.01809 0.01849 0.01943 0.01960 0.02024 0.02027 0.02037 0.02047 0.02053 0.02105 0.02143 0.02154 0.02172 0.02195 0.02257 0.02396 0.02435 0.02664 0.04150 0.04449 0.05344 0.05428 0.07118 0.07397 0.07493 0.07712 0.08715 0.09506 0.09679 0.09970 0.11336 0.11540 0.11775 0.11787 0.12851 0.13105 0.15305 0.15629 0.15945 0.15997 0.16008 0.16023 0.16087 0.16154 0.16899 0.21062 0.21661 0.22507 0.22762 0.23085 0.23471 0.23872 0.24025 0.24377 0.24521 0.24815 0.24849 0.24916 0.24959 0.25050 0.25830 0.26999 0.27601 0.28497 0.31284 0.31843 0.31866 0.32303 0.32638 0.32707 0.32963 0.33322 0.33417 0.33658 0.33735 0.33759 0.33878 0.33945 0.34068 0.34293 0.34948 0.35075 0.35238 0.35292 0.35302 0.35335 0.35411 0.35568 0.36669 0.37343 0.37796 0.38540 0.39243 0.39395 0.40556 0.41590 0.42256 0.42948 0.44638 0.45061 0.45529 0.46487 0.47657 0.48235 0.49729 0.50924 0.51296 0.53284 0.56549 RFO step: Lambda=-3.49620519D-08. 1 2 0.00072598 0.00000025 0.00000025 0.00000018 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 R41 R42 R43 R44 R45 R46 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.67673 2.80586 2.67047 2.80987 2.68760 2.80829 2.68808 2.80810 2.55508 2.62070 2.87127 2.96389 2.08473 2.09348 2.73420 2.74599 2.72674 2.87623 2.08971 2.09216 2.72338 2.70300 2.69601 2.68033 2.60956 2.06281 2.69974 2.60961 2.06576 2.64478 2.06955 2.85747 2.63711 2.06731 2.68626 2.07151 2.66477 2.63832 2.06539 2.08041 2.08890 2.08874 2.08812 2.08444 2.09272 2.07985 1.84384 1.84450 1.82817 1.82617 2.09036 1.98770 1.86803 1.93380 1.89977 1.89057 1.88095 2.02059 2.13869 2.12372 2.05229 2.13871 2.09215 1.98319 1.90911 1.87251 1.91515 1.91515 1.86465 2.10381 2.06059 2.11878 2.09523 2.09883 2.08898 2.05229 2.12036 2.11044 2.22780 1.91886 2.13619 2.04928 2.10830 2.12559 1.92081 2.22937 2.13258 2.09794 2.08843 2.09680 2.12623 2.01426 2.14270 2.05180 2.11660 2.11477 2.13394 2.07770 2.07153 2.22621 1.92395 2.13226 1.92701 2.23347 2.12183 2.03749 2.12581 2.11987 1.87604 1.90312 1.90456 1.90147 1.90117 1.97496 1.92501 1.92287 1.95165 1.86222 1.89860 1.90107 1.87768 1.90176 1.90303 1.90252 1.90294 1.97355 -3.04991 0.11918 -0.18609 -2.24490 1.87313 -0.11285 3.05945 0.18389 2.24376 -1.87753 3.02024 -0.16332 0.26205 -1.79818 2.32347 0.16465 -3.02189 -0.26223 1.79751 -2.32371 3.10122 -0.01996 0.00033 -3.14023 -1.81564 1.30573 0.28477 -2.87705 2.33108 -0.83074 1.08066 -1.06599 -3.08247 -1.00182 3.13472 1.11824 -3.04248 1.09406 -0.92242 0.02322 -3.10991 -3.09677 0.05329 3.13946 -0.00721 -0.01036 3.12615 -3.13966 0.01708 0.01059 -3.11586 -1.69650 1.42661 0.44683 -2.71325 2.49058 -0.66950 0.00140 3.13805 -3.13494 0.00171 -0.01096 3.13789 3.12551 -0.00883 3.11127 -0.02442 -0.01194 3.13555 -3.11762 0.01789 0.00556 3.14106 -3.11328 -0.00231 0.01326 3.12423 -0.00401 3.10889 -3.11982 -0.00692 3.11464 0.00713 -0.02196 -3.12946 0.01521 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0.00002 0.00004 -0.00003 0.00002 0.00002 0.00012 -0.00003 -0.00005 -0.00005 -0.00008 0.00009 0.00003 0.00004 -0.00002 0.00015 -0.00013 -0.00005 -0.00012 -0.00001 0.00000 0.00003 0.00002 0.00007 -0.00046 -0.00054 0.00089 0.00090 0.00083 0.00061 0.00052 -0.00092 -0.00091 -0.00088 -0.00063 -0.00080 0.00129 0.00132 0.00125 0.00081 0.00061 -0.00129 -0.00135 -0.00123 0.00029 -0.00013 0.00000 0.00002 -0.00039 0.00003 -0.00031 0.00011 -0.00040 0.00002 0.00026 0.00010 0.00024 0.00018 0.00002 0.00016 0.00029 0.00013 0.00027 0.00016 0.00020 -0.00028 -0.00025 -0.00002 -0.00007 -0.00006 -0.00011 -0.00009 -0.00003 -0.00005 0.00001 0.00011 0.00011 0.00024 0.00024 0.00018 0.00018 0.00012 0.00005 0.00017 0.00010 -0.00005 -0.00001 -0.00010 -0.00006 -0.00007 -0.00014 -0.00007 -0.00014 0.00005 0.00000 0.00006 0.00000 0.00001 0.00010 -0.00005 0.00003 -0.00004 0.00004 -0.00012 -0.00003 0.00002 -0.00008 0.00010 0.00000 0.00009 0.00007 0.00005 0.00002 -0.00015 0.00007 0.00001 -0.00013 0.00009 0.00003 -0.00016 0.00003 -0.00009 0.00010 0.00000 0.00000 0.00005 0.00005 0.00000 0.00018 -0.00016 0.00003 0.00018 0.00018 -0.00004 -0.00004 2.67674 2.80580 2.67043 2.80990 2.68761 2.80830 2.68812 2.80805 2.55510 2.62071 2.87127 2.96387 2.08473 2.09350 2.73419 2.74594 2.72676 2.87623 2.08973 2.09218 2.72342 2.70299 2.69605 2.68031 2.60955 2.06281 2.69984 2.60960 2.06576 2.64480 2.06956 2.85750 2.63710 2.06730 2.68631 2.07151 2.66482 2.63830 2.06539 2.08041 2.08889 2.08872 2.08810 2.08448 2.09275 2.07982 1.84388 1.84451 1.82808 1.82608 2.09035 1.98782 1.86804 1.93379 1.89977 1.89052 1.88087 2.02061 2.13872 2.12368 2.05228 2.13870 2.09218 1.98325 1.90913 1.87242 1.91523 1.91515 1.86456 2.10381 2.06060 2.11876 2.09524 2.09879 2.08901 2.05228 2.12034 2.11047 2.22781 1.91886 2.13619 2.04928 2.10829 2.12560 1.92084 2.22936 2.13257 2.09795 2.08840 2.09681 2.12619 2.01437 2.14262 2.05177 2.11659 2.11481 2.13394 2.07768 2.07155 2.22626 1.92390 2.13225 1.92695 2.23349 2.12187 2.03746 2.12583 2.11989 1.87616 1.90309 1.90451 1.90143 1.90109 1.97505 1.92504 1.92292 1.95162 1.86236 1.89847 1.90101 1.87756 1.90175 1.90303 1.90256 1.90296 1.97362 -3.05037 0.11865 -0.18520 -2.24400 1.87397 -0.11224 3.05997 0.18297 2.24285 -1.87841 3.01960 -0.16412 0.26334 -1.79686 2.32472 0.16546 -3.02128 -0.26352 1.79616 -2.32494 3.10151 -0.02009 0.00033 -3.14021 -1.81603 1.30576 0.28446 -2.87694 2.33068 -0.83072 1.08092 -1.06588 -3.08222 -1.00165 3.13474 1.11839 -3.04219 1.09419 -0.92215 0.02338 -3.10971 -3.09706 0.05304 3.13945 -0.00728 -0.01042 3.12604 -3.13975 0.01705 0.01053 -3.11585 -1.69640 1.42672 0.44706 -2.71301 2.49076 -0.66931 0.00152 3.13810 -3.13476 0.00181 -0.01101 3.13788 3.12540 -0.00889 3.11121 -0.02456 -0.01201 3.13541 -3.11757 0.01789 0.00561 3.14107 -3.11327 -0.00221 0.01321 3.12427 -0.00406 3.10893 -3.11993 -0.00695 3.11466 0.00705 -0.02186 -3.12947 0.01530 -3.12742 -3.13363 0.00683 -1.04606 1.00545 3.12217 2.09660 -2.13508 -0.01836 3.10366 0.00878 -0.04375 -3.13864 0.00445 -3.13352 -3.13102 0.01419 -0.00092 -3.10074 3.10122 0.00140 -3.09990 0.03808 -0.00797 3.13001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.003347 0.000726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.198873e-08 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 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 16 16 17 18 18 19 19 20 21 22 23 23 24 24 24 25 25 13 23 15 23 20 25 21 25 7 17 7 9 26 27 8 10 12 11 28 29 14 16 18 19 13 30 15 15 31 17 32 24 20 33 22 34 21 22 35 36 37 38 39 40 41 42 1.4165 1.4848 1.4132 1.4869 1.4222 1.4861 1.4225 1.486 1.3521 1.3868 1.5194 1.5684 1.1032 1.1078 1.4469 1.4531 1.4429 1.522 1.1058 1.1071 1.4411 1.4304 1.4267 1.4184 1.3809 1.0916 1.4286 1.3809 1.0932 1.3996 1.0952 1.5121 1.3955 1.094 1.4215 1.0962 1.4101 1.3961 1.093 1.1009 1.1054 1.1053 1.105 1.103 1.1074 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 15 20 21 7 7 7 7 9 9 26 5 5 6 7 7 10 6 6 6 11 11 28 8 8 14 9 9 18 8 8 13 1 1 12 10 10 15 2 2 13 10 10 17 5 5 16 11 11 20 11 11 22 3 3 18 4 4 20 19 19 21 1 1 1 2 2 36 17 17 17 38 38 39 3 3 3 4 4 41 1 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 23 25 25 17 9 26 27 26 27 27 6 8 8 10 12 12 11 28 29 28 29 29 14 16 16 18 19 19 13 30 30 12 15 15 15 31 31 13 14 14 17 32 32 16 24 24 20 33 33 22 34 34 18 21 21 20 22 22 21 35 35 2 36 37 36 37 37 38 39 40 39 40 40 4 41 42 41 42 42 105.6444 105.6818 104.7467 104.6317 119.7687 113.8869 107.03 110.7987 108.849 108.3218 107.7703 115.7713 122.538 121.68 117.5878 122.5392 119.8713 113.6286 109.3841 107.287 109.7298 109.7298 106.8367 120.5392 118.0629 121.3972 120.0477 120.2543 119.6896 117.5875 121.4875 120.9192 127.6437 109.9425 122.3947 117.4152 120.7967 121.7875 110.0545 127.7336 122.1881 120.2028 119.6581 120.1377 121.8238 115.4086 122.7676 117.5595 121.2724 121.1672 122.2657 119.0436 118.6898 127.5522 110.234 122.1694 110.4098 127.9682 121.5719 116.7397 121.8002 121.4597 107.4893 109.0405 109.1234 108.9464 108.929 113.157 110.295 110.1726 111.8211 106.6972 108.7816 108.9231 107.5829 108.9629 109.0359 109.0065 109.0306 113.0761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 D107 D108 D109 D110 23 23 13 13 13 23 23 15 15 15 25 25 20 20 20 25 25 21 21 21 17 17 7 7 9 9 26 26 27 27 7 7 7 26 26 26 27 27 27 5 5 6 6 7 7 12 12 7 7 10 10 6 6 28 28 29 29 8 8 16 16 8 8 14 14 9 9 19 19 9 9 18 18 8 8 30 30 1 1 12 12 10 10 31 31 10 10 32 32 5 5 5 16 16 16 11 11 33 33 11 11 34 34 3 3 18 18 4 4 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 23 23 23 15 15 23 23 23 20 20 25 25 25 21 21 25 25 25 7 7 17 17 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 24 24 24 24 24 24 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 12 15 2 36 37 13 14 1 36 37 18 21 4 41 42 20 22 3 41 42 6 8 16 24 5 8 5 8 5 8 11 28 29 11 28 29 11 28 29 10 12 10 12 14 16 14 16 13 30 13 30 18 19 18 19 18 19 15 31 15 31 17 32 17 32 20 33 20 33 22 34 22 34 1 15 1 15 2 14 2 14 2 13 2 13 5 24 5 24 38 39 40 38 39 40 3 21 3 21 21 35 21 35 4 22 4 22 19 35 19 -174.747 6.8288 -10.6623 -128.6231 107.3227 -6.4657 175.2936 10.5362 128.5579 -107.5746 173.0468 -9.3575 15.0145 -103.028 133.1252 9.4335 -173.1414 -15.0248 102.9896 -133.1389 177.6865 -1.1438 0.0188 -179.9222 -104.0285 74.8128 16.3159 -164.8428 133.5608 -47.5979 61.917 -61.0766 -176.6124 -57.4003 179.6061 64.0703 -174.3214 62.685 -52.8508 1.3303 -178.1847 -177.432 3.0531 179.878 -0.4133 -0.5936 179.1152 -179.8892 0.9783 0.6066 -178.5259 -97.2025 81.7385 25.6012 -155.4578 142.6997 -38.3594 0.0802 179.797 -179.6187 0.0981 -0.6278 179.7878 179.0783 -0.5061 178.2628 -1.3992 -0.6842 179.6538 -178.6263 1.0249 0.3185 179.9697 -178.378 -0.1323 0.7597 179.0054 -0.2299 178.126 -178.7523 -0.3963 178.4558 0.4086 -1.258 -179.3051 0.8713 -179.1921 -179.5463 0.3903 -59.9261 57.604 178.8865 120.1335 -122.3364 -1.0539 177.8357 0.501 -2.5019 -179.8367 0.2548 -179.5371 -179.3976 0.8105 -0.0523 -177.6698 177.696 0.0785 -177.6214 2.1713 -0.4541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 318.2182999999998 AuxInfo=1/0/N:24,9,19,6,22,16,18,14,12,25,23,17,11,10,8,7,21,20,15,13,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:42OOOON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s7;s6;s8;s9;s8;s1s12;s10;s2s13s14;s10;s5s16;s11;s11;s3s18;s4s20;s19s21;s1s2;s17;s3s4;s6;s6;s9;s9;s12;s14;s16;s18;s19;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372057 0.000000 8.611832 8.798977 0.000000 10.272805 10.787996 2.373428 0.000000 6.150415 6.412316 5.060175 6.116984 0.000000 5.364030 6.510717 5.687720 6.380945 2.413625 0.000000 4.976314 5.590039 5.389550 6.532220 1.339945 1.508969 0.000000 3.723723 4.149969 5.964472 7.465262 2.438063 2.576830 1.440083 0.000000 5.445934 6.777087 4.994602 5.644528 3.409202 1.537748 2.527669 3.258976 0.000000 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3.613088 3.483804 3.340562 3.345253 4.028062 2.518004 4.683095 1.421171 4.659108 5.654264 5.763912 6.140213 4.748661 4.204318 0.000000 7.906117 9.053718 4.126542 3.709344 4.391226 3.354613 4.234642 5.337134 2.514534 6.348452 1.396434 5.778597 7.013563 7.575999 7.820063 6.422852 5.547199 2.456281 0.000000 7.985451 8.494805 1.390034 2.308316 4.325873 4.526581 4.505858 5.265362 3.753518 5.738824 2.372997 6.001356 6.953644 6.817775 7.318301 5.550336 4.879212 1.374843 2.753047 0.000000 9.088714 9.775594 2.305035 1.392275 5.079129 5.050074 5.336227 6.310538 4.269959 6.912852 2.764077 7.018498 8.085256 8.083007 8.565829 6.665480 5.795790 2.453791 2.367403 1.426393 0.000000 9.089915 10.057358 3.608581 2.488968 5.140396 4.609579 5.261288 6.377311 3.832224 7.208217 2.460843 6.961923 8.147408 8.447055 8.819387 7.077013 6.118397 2.889092 1.414438 2.450226 1.375708 0.000000 1.462297 1.466867 9.337465 11.193999 7.023968 6.606641 5.989681 4.606308 6.727098 4.606455 7.803474 3.615700 2.284294 3.617605 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3.337829 0.000000 4.205831 3.769401 6.033935 7.605787 2.851045 3.895025 2.480392 1.453117 4.621527 0.000000 6.629776 7.643113 3.776444 4.214004 3.496806 2.586531 3.139345 4.019177 1.522035 5.001906 0.000000 2.510495 3.640801 6.597190 8.105200 3.775519 3.022660 2.534046 1.442930 3.460473 2.506428 4.483016 0.000000 1.416464 2.328650 7.264936 9.028192 4.870083 4.401492 3.762310 2.415474 4.732960 2.806431 5.663544 1.380919 0.000000 3.641173 2.508503 6.820097 8.649774 4.292169 5.101904 3.810808 2.513298 5.687637 1.441150 6.141853 2.904108 2.459658 0.000000 2.329763 1.413151 7.363685 9.272215 5.077800 5.262672 4.260591 2.815473 5.694213 2.411760 6.382814 2.462080 1.428639 1.380944 0.000000 5.635846 5.003258 5.827815 7.172323 2.434941 4.312925 2.796167 2.472471 5.136765 1.430367 5.196179 3.795939 4.235824 2.504132 3.735139 0.000000 6.468723 6.214432 5.509841 6.417985 1.386813 3.729578 2.369256 2.819009 4.645575 2.453334 4.541631 4.261766 5.055724 3.778394 4.864610 1.399557 0.000000 6.502864 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2.311989 3.665400 2.311673 6.033355 7.092715 7.396045 9.124321 8.552996 9.820208 10.111634 0.000000 7.965684 7.555208 5.865741 6.387681 2.451380 4.873445 3.711681 4.328645 5.754109 3.862283 5.382623 5.770842 6.550604 5.060500 6.256616 2.556568 1.512110 5.227146 5.718447 5.402960 5.739652 5.914211 8.527266 0.000000 9.708525 9.792630 1.486085 1.485983 6.150058 6.858630 6.557915 7.095882 6.106643 7.180267 4.660504 7.913408 8.649797 8.050687 8.710284 6.748680 6.240977 3.670676 4.639634 2.303724 2.302056 3.671443 10.288083 6.259821 0.000000 6.487116 7.566179 6.162324 6.391323 2.456959 1.103189 2.123080 3.450828 2.189746 4.596327 2.809153 4.066580 5.437611 5.910299 6.215617 4.721769 3.840417 3.903639 3.100236 4.869242 5.039886 4.314416 7.730121 4.700465 6.919800 0.000000 5.008453 6.427701 6.890830 7.579092 3.247507 1.107822 2.175149 2.830528 2.186233 4.224162 3.514719 2.834085 4.169179 5.262957 5.203186 4.860270 4.453326 4.438406 4.276186 5.693348 6.186514 5.619932 6.359368 5.666771 7.913355 1.786139 0.000000 4.699973 6.136658 5.114260 6.172467 3.929191 2.198657 2.850005 3.093825 1.105827 4.365962 2.162367 2.859746 3.977120 5.206875 5.012657 5.135553 4.941357 2.664702 3.422969 4.039839 4.831747 4.625355 5.939940 6.201959 6.327098 3.099815 2.530330 0.000000 6.141735 7.730874 5.844720 6.225295 4.343384 2.172019 3.506165 4.282256 1.107124 5.635377 2.163338 4.208089 5.466744 6.669616 6.561889 6.176016 5.620993 3.386954 2.720109 4.526896 4.816412 4.112559 7.493208 6.664822 6.777990 2.514366 2.433875 1.777018 0.000000 2.813046 4.482838 6.867938 8.195106 4.153071 2.701073 2.806291 2.217882 2.977410 3.505641 4.256089 1.091592 2.155830 3.995332 3.452551 4.686340 4.917464 4.594623 5.473496 5.971698 6.886154 6.713190 4.196633 6.389389 8.164828 3.765235 2.254808 2.359008 3.491761 0.000000 4.494627 2.827994 7.222285 9.100310 4.942156 6.066661 4.688804 3.507384 6.667278 2.210221 6.987507 3.997213 3.458107 1.093152 2.166194 2.760445 4.152887 6.386754 8.179433 7.145362 8.311126 8.809952 4.213054 5.212373 8.378173 6.803310 6.284416 6.217666 7.680887 5.088327 0.000000 6.238594 5.190634 6.269688 7.680244 3.421053 5.406474 3.890826 3.470488 6.192567 2.189882 6.154432 4.689373 4.895722 2.737286 4.104754 1.095159 2.167314 5.637887 7.032266 6.110258 6.992630 7.444216 6.401955 2.786771 7.107653 5.782181 5.943968 6.152124 7.246716 5.650960 2.539500 0.000000 5.615875 6.200049 2.835315 4.498190 3.848851 3.635107 3.377457 3.490939 2.783210 4.058630 2.202848 3.884174 4.650378 4.854481 5.077584 4.438549 4.340820 1.093972 3.459902 2.173560 3.448639 3.978002 6.412117 5.367219 4.209071 4.292744 4.436926 2.471109 3.723047 4.061717 5.587126 5.215687 0.000000 8.314391 9.515363 5.277611 4.684644 4.447497 3.351690 4.366705 5.588821 2.740746 6.657221 2.173258 6.075314 7.389799 7.933976 8.211018 6.661992 5.675146 3.448272 1.096194 3.871032 3.393017 2.172203 9.554937 6.183753 5.675371 2.866446 4.104844 3.751913 2.534993 5.641637 8.788391 7.638521 4.362530 0.000000 10.099332 10.939111 4.498694 2.848238 5.599556 5.417445 5.954034 7.130591 4.752508 7.856589 3.481005 7.860410 9.066450 9.129274 9.633189 7.524907 6.457785 3.977032 2.202876 3.445115 2.176353 1.092956 11.164989 6.506275 4.218517 4.930855 6.364415 5.583404 4.831637 7.651465 9.798067 8.295593 5.070881 2.523948 0.000000 2.117348 2.117997 9.926266 11.903616 7.876998 7.400112 6.826967 5.455430 7.672558 5.447812 8.662962 4.416842 3.109704 4.413837 3.107723 6.795224 7.863979 8.410678 10.029797 9.597848 10.839867 11.071089 1.100907 9.285996 11.364828 8.427113 6.958479 6.799116 8.253382 4.861041 4.874290 7.126322 7.453468 10.391117 12.108596 0.000000 2.121773 2.121136 8.675413 10.785791 7.636627 7.161165 6.592127 5.234158 7.099386 5.231045 7.880179 4.230820 2.961008 4.233350 2.960604 6.570083 7.627516 7.410281 9.292882 8.503172 9.821173 10.209830 1.105400 9.048824 10.142447 8.243616 6.927763 6.108912 7.741594 4.699936 4.717093 6.912545 6.373620 9.796696 11.282947 1.841476 0.000000 8.456944 8.163910 6.763905 7.037318 2.746841 5.027096 4.030167 4.798994 6.095878 4.483516 5.847978 6.206300 7.062125 5.711251 6.855634 3.274593 2.160470 5.930155 6.033468 6.161661 6.338463 6.297500 9.096745 1.105313 7.087350 4.668406 5.724571 6.659220 6.896814 6.735029 5.903274 3.549217 6.154510 6.319148 6.770069 9.779266 9.707872 0.000000 8.488722 8.199992 5.159027 5.418361 2.728355 4.985064 4.015178 4.803084 5.631656 4.496915 4.986078 6.218793 7.083042 5.734872 6.880281 3.285198 2.158673 4.782593 5.138813 4.716755 4.883800 5.112992 9.104351 1.104988 5.366945 4.719949 5.914866 6.162216 6.511170 6.748608 5.932302 3.565520 5.098845 5.677105 5.640684 9.935193 9.531298 1.773286 0.000000 8.312565 7.579812 6.272095 6.954924 3.393944 5.824340 4.538956 4.889498 6.672406 4.109562 6.281531 6.314969 6.905622 5.078692 6.385751 2.684038 2.177874 5.945449 6.687970 6.034701 6.458903 6.795814 8.694517 1.103040 6.633173 5.744256 6.576721 7.012004 7.633278 7.056799 4.994637 2.455293 5.967317 7.221697 7.399203 9.434404 9.201921 1.795408 1.796729 0.000000 9.975532 9.839332 2.122359 2.122828 6.013654 7.103808 6.613820 7.150760 6.576112 7.049940 5.171843 8.119722 8.827620 7.928001 8.740127 6.420332 5.896883 4.193218 5.152782 2.917721 2.916289 4.194879 10.483192 5.697618 1.107421 7.108693 8.184397 6.840137 7.332761 8.483057 8.139553 6.646894 4.670860 6.159867 4.683335 11.544564 10.401312 6.541565 4.774369 5.946679 0.000000 10.347844 10.421047 2.118191 2.118035 7.201954 7.794021 7.534667 7.989460 6.917442 8.061796 5.486351 8.711349 9.370933 8.829819 9.423356 7.696851 7.277530 4.456698 5.465906 3.130774 3.129479 4.458435 10.868001 7.315931 1.100612 7.901900 8.820726 7.051731 7.533534 8.944797 9.127944 8.011353 4.906139 6.488506 4.916714 11.960075 10.622297 8.165708 6.432662 7.632180 1.842060 0.000000 0.3648403 0.1196970 0.1158647 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= 274 274 274 274 274 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14470 LenP2D= 45380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.72D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 275 275 275 275 275 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1126.13675947246 -1126.19428055007 -0.057521077607 -1126.40342659069 -0.209146040619 -1126.41985891654 -0.016432325859 -1126.48116781512 -0.061308898573 -1126.48356075706 -0.002392941938 -1126.48387428693 -0.000313529875 -1126.48394623373 -0.000071946803 -1126.48395382245 -0.000007588720 -1126.48387450277 0.000079319688 -1126.48388505701 -0.000010554241 -1126.48388172927 0.000003327737 -1126.48388560667 -0.000003877404 -1126.48388571854 -0.000000111866 -1126.48388571944 -0.000000000904 -1126.48388571950 -0.000000000050 -1126.48388571946 0.000000000038 -1126.48388572 17 1.122192403545e+03 -6.781332778287e+03 2.456070478383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. -9.71760967e-01 -3.01688505e-04 5.15522079e-01 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001288339 0.014092304 -0.000765042 -0.011899130 -0.008820862 0.007904913 -0.007744302 -0.010975623 0.010900823 0.016904997 -0.000015852 -0.000884683 0.006570589 -0.009802393 -0.002835774 -0.003602326 0.001934178 -0.015290806 -0.002848504 0.003432041 -0.005034024 0.006930524 0.012033723 -0.004922394 -0.003054832 0.014717506 0.006206248 -0.010431082 -0.012324367 0.007959955 -0.011766646 0.002506482 0.005216068 0.012959832 -0.000186748 -0.007341679 -0.007451589 -0.018292403 0.005919774 0.012547836 -0.007954667 -0.006927715 0.006289698 0.020520870 -0.005303472 -0.001690224 0.000972744 0.001424590 0.005663715 0.007390406 -0.004308940 -0.002628306 0.003664083 -0.003461848 0.006364390 0.004516051 -0.005037387 0.014684184 0.008201349 -0.009218638 -0.017139939 -0.004718740 0.005638793 0.001791995 0.005041731 -0.006028959 -0.006435238 0.002250089 0.003564428 0.010691610 -0.007720771 -0.005924250 0.003022635 -0.004140105 0.003716325 -0.005370020 -0.002635520 0.006705699 -0.001115990 0.001427857 0.001810983 0.001489616 -0.001311164 -0.002317195 0.001420089 -0.001929453 -0.001059416 -0.000497451 0.003046356 -0.000222292 -0.002223429 -0.003849643 0.001475015 -0.001256344 -0.005540269 0.000989838 -0.003738755 -0.001143180 0.002441672 -0.001708758 0.003956619 -0.002648852 0.004681149 0.001244730 -0.001289393 -0.005363072 0.002967257 0.004336541 -0.006593583 0.002789360 0.002272463 -0.002463363 0.003399877 0.001217873 0.000747892 -0.003667796 0.003385200 -0.002833623 -0.004569745 -0.001219368 0.004202659 -0.004909815 0.004791339 0.004181433 -0.005596498 0.004163588 0.020520870 0.006767831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1126.49578964962 -1126.49581089203 -0.000021242411 -1126.49581096072 -0.000000068692 -1126.49581101966 -0.000000058938 -1126.49581106052 -0.000000040860 -1126.49581106312 -0.000000002600 -1126.49581106332 -0.000000000199 -1126.49581106335 -0.000000000027 -1126.49581106344 -0.000000000091 -1126.49581106 9 1.121195607212e+03 -6.762170180135e+03 2.447094629819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824223 -18.822858 -18.803840 -18.803673 -13.984218 -10.028775 -10.011866 -9.984685 -9.982471 -9.961960 -9.961073 -9.941647 -9.936354 -9.932503 -9.926922 -9.923754 -9.922631 -9.911414 -9.908982 -9.905716 -9.905163 -9.903469 -9.900813 -9.898710 -9.884072 -1.042080 -1.020977 -0.958784 -0.936998 -0.859131 -0.796908 -0.782673 -0.737464 -0.720792 -0.708570 -0.691138 -0.681346 -0.665806 -0.649198 -0.624637 -0.609670 -0.585214 -0.579514 -0.564783 -0.557979 -0.544414 -0.518210 -0.503811 -0.480928 -0.475146 -0.464520 -0.461865 -0.457369 -0.455470 -0.435006 -0.422036 -0.416287 -0.412576 -0.405197 -0.395844 -0.394420 -0.390137 -0.377815 -0.368022 -0.366426 -0.361928 -0.353463 -0.351511 -0.344819 -0.335385 -0.332880 -0.331258 -0.323499 -0.322800 -0.318493 -0.314782 -0.309882 -0.300010 -0.296197 -0.294143 -0.271908 -0.263426 -0.253315 -0.214062 -0.206224 -0.195551 -0.194509 -0.176205 -0.077570 -0.048390 -0.031801 -0.023569 -0.018725 0.015700 0.033798 0.041146 0.043804 0.057334 0.061403 0.072093 0.087662 0.092373 0.102205 0.104343 0.107651 0.110600 0.115629 0.123153 0.127025 0.131385 0.137838 0.140252 0.152817 0.157968 0.166790 0.168086 0.169090 0.170888 0.179172 0.181624 0.183308 0.183969 0.186735 0.194490 0.199565 0.208010 0.224307 0.225698 0.229459 0.231567 0.235835 0.239073 0.244082 0.249948 0.252096 0.259526 0.262443 0.265948 0.271134 0.277400 0.281589 0.286974 0.291939 0.295311 0.306943 0.310024 0.312325 0.321262 0.326473 0.331988 0.337156 0.343383 0.347952 0.348388 0.355575 0.362524 0.367418 0.373958 0.377741 0.383236 0.386485 0.390123 0.397270 0.402520 0.404347 0.411210 0.417548 0.419582 0.421563 0.426022 0.437469 0.442610 0.449608 0.451524 0.461252 0.467307 0.475519 0.494034 0.498855 0.503132 0.511375 0.522482 0.526928 0.533196 0.551121 0.566945 0.574402 0.579041 0.590945 0.605656 0.613141 0.625553 0.632447 0.634658 0.643803 0.655262 0.666584 0.676747 0.708963 0.716092 0.724883 0.745283 0.763808 0.770151 0.771818 0.787840 0.789411 0.803229 0.809024 0.811246 0.814208 0.826598 0.841729 0.849768 0.855384 0.883632 0.894299 0.930731 0.943025 0.946450 0.960429 0.965091 0.968732 0.984388 0.991354 0.996095 1.021294 1.026047 1.045835 1.051638 1.065775 1.071244 1.083184 1.084104 1.092142 1.102335 1.129770 1.138405 1.152174 1.162963 1.171029 1.185740 1.194000 1.201588 1.239525 1.256400 1.294864 1.322658 1.326563 1.346792 1.359875 1.396495 1.424039 1.443848 1.534839 1.740290 1.745688 1.759246 1.761429 22.275800 22.326919 22.442011 22.462184 22.466058 22.532758 22.539105 22.556403 22.573016 22.606687 22.633188 22.653005 22.674459 22.683422 22.706581 22.710739 22.729398 22.745671 22.781384 22.789315 31.572847 41.518073 41.535303 41.537219 41.550022 29.116208 29.116266 29.116488 29.116511 22.045077 15.959478 15.959647 15.953440 15.953269 15.953900 15.954002 15.954483 15.955858 15.954191 15.953087 15.953261 15.953595 15.955897 15.955114 15.954054 15.952864 15.957002 15.955345 15.956246 15.955470 2.309932 2.304261 2.816519 2.815202 1.782231 1.624663 1.547691 1.520771 1.752004 1.646686 1.684956 1.688606 1.607122 1.665907 1.637210 1.766171 1.784115 1.624429 1.688364 1.591853 1.664509 1.607879 1.869079 1.373521 1.257544 1.462819 1.462054 1.377029 1.419424 1.436378 1.445961 1.286048 1.636550 1.590353 1.342821 1.207540 1.416228 1.181199 1.429553 1.081202 1.230513 1.470269 1.565088 1.200396 2.240030 1.723493 1.267407 1.492296 2.137797 2.240275 1.434481 1.579355 2.155140 1.596914 1.399800 1.478297 1.429265 1.379224 1.430427 1.743478 1.610507 1.880798 1.895413 1.630029 1.705452 1.522958 1.659792 1.503071 2.143572 2.112690 2.369178 1.968326 2.296510 2.074193 1.928764 1.324457 1.410269 1.136138 1.490880 1.378040 1.475086 1.360599 1.350645 1.478088 1.312210 1.399891 1.493981 1.372412 1.306494 1.455430 1.309583 1.604917 1.399280 1.543253 1.137740 1.616030 1.959532 1.322175 1.383885 2.077496 1.511887 1.410725 1.738203 1.506962 1.285725 1.706892 1.372285 1.398817 1.544186 1.576403 1.436541 1.262664 1.344603 1.697972 1.457418 1.625459 1.745737 1.608919 1.770888 1.683443 1.472229 1.573139 1.473772 1.412615 1.445575 1.759438 1.904818 1.640815 2.091411 1.810454 1.808332 2.096767 2.104916 1.626931 1.895874 2.018241 1.986615 2.020207 1.937344 2.098463 2.193235 1.926154 1.819508 2.035857 2.423744 1.800767 2.151448 2.199475 2.105259 2.133329 1.910067 1.748649 1.925541 2.084322 1.775523 1.976029 1.943411 2.207741 2.223552 2.471818 2.083838 2.595748 2.081740 2.424087 1.878957 2.150049 2.871303 2.616937 3.270078 2.720009 2.351325 2.780536 1.995948 2.331119 2.208786 2.283533 2.597759 2.524679 2.373379 2.334653 2.286533 2.350951 2.557242 2.451193 2.497972 2.676100 2.741646 2.508626 2.814933 2.461698 2.628183 2.805851 2.706194 2.878206 2.888859 2.880597 2.945003 2.734699 2.868899 2.852502 2.776803 2.929597 3.008591 2.886687 2.916446 2.628890 2.676185 2.592608 2.771669 2.897607 2.798893 2.785255 2.887746 2.895650 2.950943 2.674375 2.753276 2.916134 2.744023 2.893979 3.037104 2.719744 2.815926 2.740011 2.804407 2.849095 2.955644 2.903775 3.380537 3.634850 5.331489 5.351497 5.529944 5.519419 57.408697 57.404740 57.398305 57.394140 57.399789 57.415681 57.410293 57.400839 57.406543 57.412625 57.403576 57.396961 57.398153 57.378256 57.399735 57.405135 57.400256 57.394113 57.381586 57.384162 80.068664 105.844814 105.844404 105.838872 105.838549 1.121195607212D+03 PT24620.400S 2017-11-12T00:08:56.000+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 39 40 41 42 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.244426 -0.242516 -0.256424 -0.252689 -0.022389 -0.543008 -0.013796 0.241916 -0.605180 0.489223 0.596855 -0.512874 0.152605 -0.571530 0.180644 -0.496841 0.146421 -0.497332 -0.442279 0.183027 0.157071 -0.339091 -0.219708 -0.810598 -0.218331 0.263273 0.215072 0.237655 0.217568 0.277239 0.264612 0.246583 0.264310 0.236379 0.250758 0.243456 0.243448 0.256166 0.229489 0.225534 0.234890 0.234818 0.00000 -10.02877 -10.01187 -9.98468 -9.98247 -9.96196 -9.96107 -9.94165 -9.93635 -9.93250 -9.92692 -9.92375 -9.92263 -9.91141 -9.90898 -9.90572 -9.90516 -9.90347 -9.90081 -9.89871 -9.88407 -1.04208 -1.02098 -0.95878 -0.93700 -0.85913 -0.79691 -0.78267 -0.73746 -0.72079 -0.70857 -0.69114 -0.68135 -0.66581 -0.64920 -0.62464 -0.60967 -0.58521 -0.57951 -0.56478 -0.55798 -0.54441 -0.51821 -0.50381 -0.48093 -0.47515 -0.46452 -0.46186 -0.45737 -0.45547 -0.43501 -0.42204 -0.41629 -0.41258 -0.40520 -0.39584 -0.39442 -0.39014 -0.37782 -0.36802 -0.36643 -0.36193 -0.35346 -0.35151 -0.34482 -0.33538 -0.33288 -0.33126 -0.32350 -0.32280 -0.31849 -0.31478 -0.30988 -0.30001 -0.29620 -0.29414 -0.27191 -0.26343 -0.25332 -0.21406 -0.20622 -0.19555 -0.19451 -0.17620 -0.07757 -0.04839 -0.03180 -0.02357 -0.01873 0.01570 0.03380 0.04115 0.04380 0.05733 0.06140 0.07209 0.08766 0.09237 0.10221 0.10434 0.10765 0.11060 0.11563 0.12315 0.12702 0.13139 0.13784 0.14025 0.15282 0.15797 0.16679 0.16809 0.16909 0.17089 0.17917 0.18162 0.18331 0.18397 0.18674 0.19449 0.19956 0.20801 0.22431 0.22570 0.22946 0.23157 0.23583 0.23907 0.24408 0.24995 0.25210 0.25953 0.26244 0.26595 0.27113 0.27740 0.28159 0.28697 0.29194 0.29531 0.30694 0.31002 0.31232 0.32126 0.32647 0.33199 0.33716 0.34338 0.34795 0.34839 0.35557 0.36252 0.36742 0.37396 0.37774 0.38324 0.38648 0.39012 0.39727 0.40252 0.40435 0.41121 0.41755 0.41958 0.42156 0.42602 0.43747 0.44261 0.44961 0.45152 0.46125 0.46731 0.47552 0.49403 0.49885 0.50313 0.51138 0.52248 0.52693 0.53320 0.55112 0.56695 0.57440 0.57904 0.59094 0.60566 0.61314 0.62555 0.63245 0.63466 0.64380 0.65526 0.66658 0.67675 0.70896 0.71609 0.72488 0.74528 0.76381 0.77015 0.77182 0.78784 0.78941 0.80323 0.80902 0.81125 0.81421 0.82660 0.84173 0.84977 0.85538 0.88363 0.89430 0.93073 0.94303 0.94645 0.96043 0.96509 0.96873 0.98439 0.99135 0.99610 1.02129 1.02605 1.04584 1.05164 1.06578 1.07124 1.08318 1.08410 1.09214 1.10234 1.12977 1.13840 1.15217 1.16296 1.17103 1.18574 1.19400 1.20159 1.23953 1.25640 1.29486 1.32266 1.32656 1.34679 1.35988 1.39649 1.42404 1.44385 1.53484 1.74029 1.74569 1.75925 1.76143 22.27580 22.32692 22.44201 22.46218 22.46606 22.53276 22.53911 22.55640 22.57302 22.60669 22.63319 22.65301 22.67446 22.68342 22.70658 22.71074 22.72940 22.74567 22.78138 22.78931 31.57285 41.51807 41.53530 41.53722 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13241 0.85925 0.95395 0.90999 1.07546 1.14155 1.18948 0.27007 0.37185 0.35642 1.13241 0.85924 0.95438 0.90968 1.10917 1.05416 1.24291 0.31822 0.26516 0.41206 1.13242 0.85925 0.95411 0.91034 1.06373 1.19695 1.14315 0.27386 0.37153 0.36488 1.13242 0.85925 0.95406 0.91021 1.12711 1.17058 1.10623 0.36675 0.34457 0.29500 1.15975 0.83027 0.88548 0.76687 1.05410 0.93254 0.94169 0.28235 -0.13799 0.28710 1.17427 0.81412 0.72344 0.68016 0.91483 0.87273 0.88521 0.20061 0.09984 0.15440 1.17443 0.81383 0.76502 0.40303 0.85138 0.90148 0.79462 0.16710 -0.02544 0.18243 1.17431 0.81377 0.74427 0.50865 0.88132 0.90147 0.83245 0.01719 -0.24698 0.12939 1.17427 0.81414 0.72013 0.71498 0.88396 0.89269 0.89143 0.15374 0.18418 0.15666 1.17436 0.81386 0.75486 0.42113 0.87155 0.91878 0.81079 -0.04822 -0.30455 0.07733 1.17440 0.81398 0.75454 0.39035 0.89994 0.81521 0.86185 -0.18613 0.03898 -0.13495 1.17427 0.81399 0.74184 0.58163 0.86906 0.94560 0.83337 0.14773 0.19761 0.21784 1.17438 0.81385 0.76929 0.34198 0.86260 0.82680 0.87377 0.01505 0.01099 0.14529 1.17428 0.81404 0.74136 0.57711 0.87421 0.93396 0.83876 0.18871 0.19797 0.22583 1.17439 0.81386 0.77201 0.33631 0.77979 0.96322 0.81600 0.04163 -0.02200 0.14345 1.17432 0.81394 0.74616 0.56934 0.87742 0.92699 0.82996 0.15654 0.20342 0.22261 1.17444 0.81401 0.76837 0.35995 0.87232 0.86808 0.80762 0.10797 -0.09172 0.17016 1.17431 0.81404 0.74546 0.55907 0.91752 0.83572 0.88545 0.19813 0.20605 0.17718 1.17437 0.81409 0.74769 0.56133 0.89730 0.83411 0.88347 0.04347 0.23994 0.20882 1.17439 0.81393 0.77178 0.31424 0.96369 0.82845 0.76928 -0.04083 0.13952 0.06584 1.17438 0.81396 0.77054 0.33122 0.80415 0.85499 0.90437 0.05230 0.12086 0.01094 1.17433 0.81414 0.74742 0.53456 0.93920 0.82882 0.86445 0.14145 0.17099 0.11876 1.17462 0.81398 0.77781 0.62056 0.91412 0.65700 0.92222 0.12873 0.05237 0.14368 1.17420 0.81428 0.72584 0.71988 0.91333 0.89443 0.92495 0.20788 0.18496 0.22357 1.17462 0.81399 0.77653 0.61738 0.70247 0.90257 0.88784 0.06989 0.12414 0.13519 0.51030 0.23336 0.51343 0.27714 0.51610 0.25496 0.51312 0.26932 0.51206 0.22239 0.51015 0.22861 0.51559 0.24351 0.51136 0.23199 0.51588 0.25385 0.51158 0.24234 0.51407 0.24118 0.51376 0.24772 0.50618 0.25430 0.50596 0.25167 0.51177 0.27181 0.51449 0.25787 0.51511 0.24673 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 40 41 42 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.260430 -0.257390 -0.270214 -0.266187 -0.002161 -0.519612 -0.027869 0.244154 -0.586183 0.510115 0.571826 -0.522936 0.166005 -0.566225 0.181328 -0.520696 0.148807 -0.512931 -0.404590 0.199734 0.162290 -0.334146 -0.205095 -0.783316 -0.204622 0.256344 0.209434 0.228946 0.217564 0.265542 0.261237 0.240901 0.256647 0.230270 0.246075 0.244755 0.238524 0.239519 0.242367 0.216423 0.227637 0.238161 0.00000 -8.54789066e-01 -7.53201761e-02 4.35232629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1727 -0.1914 1.1063 2.4456 -135.2756 -133.9295 -142.4925 -7.5782 -5.7402 -4.3707 1.9569 3.3030 -5.2600 -7.5782 -5.7402 -4.3707 -102.6134 -41.8078 15.8194 9.6073 8.7010 52.1905 3.3718 8.1877 -14.8973 -39.4975 -8584.3403 -2048.5152 -1803.6264 -366.1119 -261.5777 -9.8338 -117.4568 -20.8478 -93.0934 -1836.5518 -1573.1184 -625.9872 -57.3639 -16.7924 -104.9422 0 -1126.4958111 4.2E-9 1.47E-5 1.454938,2.4557204,-3.9106583,-5.6342023,-4.2676833,-3.2495271 C01 [X(C20H17N1O4)] -0.8547891 -0.0753202 0.4352326 @ -0.000022223 0.000002068 0.000026642 0.000014431 -0.000026922 0.000005606 -0.000007737 0.000028947 -0.000015232 -0.000017794 -0.000002416 0.000026074 -0.000011349 0.000013480 -0.000005939 0.000000944 -0.000007323 0.000014809 0.000000176 0.000001396 0.000026328 -0.000007896 -0.000014172 -0.000000095 0.000009575 -0.000019974 0.000001976 0.000024264 0.000014667 -0.000016118 0.000017111 0.000003018 -0.000015935 0.000000707 0.000010453 0.000003199 0.000016153 0.000040615 -0.000015155 -0.000008377 -0.000003845 0.000009786 -0.000041200 -0.000035410 0.000027300 -0.000004510 0.000009275 0.000002817 0.000014891 0.000004052 -0.000026015 -0.000013323 -0.000009266 0.000012580 -0.000020497 0.000012396 0.000002409 0.000000382 -0.000023803 0.000024836 -0.000008040 0.000013365 -0.000027098 0.000025163 -0.000013405 0.000004946 0.000011995 0.000037031 -0.000033523 0.000019901 0.000011379 -0.000015440 0.000041239 -0.000018862 -0.000016261 -0.000002597 0.000002679 -0.000003494 -0.000001256 0.000007862 -0.000007680 -0.000003648 0.000015614 0.000000641 -0.000007468 0.000004525 -0.000004606 0.000001659 0.000001483 -0.000003365 -0.000000400 -0.000000364 0.000000428 -0.000005858 -0.000005038 0.000004288 0.000002689 0.000005034 -0.000001758 -0.000003779 -0.000000772 -0.000000201 0.000000633 -0.000003437 -0.000000350 0.000008830 -0.000004526 -0.000006160 0.000012741 -0.000004788 0.000000783 -0.000016591 -0.000013262 0.000009594 -0.000009808 -0.000008274 0.000013600 -0.000000643 -0.000019924 -0.000001581 -0.000005712 -0.000001556 -0.000000799 -0.000002779 -0.000002002 -0.000001836 318.2182999999998 AuxInfo=1/0/N:24,9,19,6,22,16,18,14,12,25,23,17,11,10,8,7,21,20,15,13,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:42OOOON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s7;s6;s8;s9;s8;s1s12;s10;s2s13s14;s10;s5s16;s11;s11;s3s18;s4s20;s19s21;s1s2;s17;s3s4;s6;s6;s9;s9;s12;s14;s16;s18;s19;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000209706 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:24,9,19,6,22,16,18,14,12,25,23,17,11,10,8,7,21,20,15,13,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:42OOOON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s7;s6;s8;s9;s8;s1s12;s10;s2s13s14;s10;s5s16;s11;s11;s3s18;s4s20;s19s21;s1s2;s17;s3s4;s6;s6;s9;s9;s12;s14;s16;s18;s19;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9117.inp" -scrdir="/scratch/" chk=000209706-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 000209706 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000259 0.000057 0.091653 0.026638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.133819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2067.3841047483 284 668 284 88 88 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 42 42 42 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 0 0 0 318.2182999999998 AuxInfo=1/0/N:24,9,19,6,22,16,18,14,12,25,23,17,11,10,8,7,21,20,15,13,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:42OOOON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s7;s6;s8;s9;s8;s1s12;s10;s2s13s14;s10;s5s16;s11;s11;s3s18;s4s20;s19s21;s1s2;s17;s3s4;s6;s6;s9;s9;s12;s14;s16;s18;s19;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396361 0.000000 8.273478 8.412464 0.000000 10.093204 10.451806 2.398079 0.000000 6.219192 6.488381 5.374220 6.062221 0.000000 5.423064 6.582674 5.896354 6.518340 2.433760 0.000000 5.034742 5.658423 5.546363 6.496058 1.352092 1.519414 0.000000 3.775437 4.211568 5.901281 7.291884 2.454800 2.590591 1.446876 0.000000 5.583076 6.923300 5.077732 5.734971 3.450561 1.568421 2.588154 3.337829 0.000000 4.205830 3.769400 6.033936 7.605787 2.851045 3.895025 2.480392 1.453117 4.621526 0.000000 6.629775 7.643113 3.776445 4.214004 3.496807 2.586530 3.139346 4.019177 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4.193218 5.152783 2.917720 2.916289 4.194879 10.483192 5.697617 1.107421 7.108692 8.184397 6.840137 7.332761 8.483056 8.139552 6.646894 4.670860 6.159867 4.683335 11.544564 10.401312 6.541565 4.774369 5.946679 0.000000 10.347843 10.421048 2.118190 2.118035 7.201954 7.794021 7.534667 7.989461 6.917442 8.061796 5.486351 8.711350 9.370933 8.829819 9.423356 7.696851 7.277529 4.456698 5.465907 3.130774 3.129480 4.458435 10.868001 7.315931 1.100611 7.901900 8.820726 7.051732 7.533535 8.944797 9.127944 8.011353 4.906139 6.488506 4.916714 11.960075 10.622297 8.165708 6.432662 7.632180 1.842060 0.000000 C20H17NO4 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 0 0 0 318.2182999999998 AuxInfo=1/0/N:24,9,19,6,22,16,18,14,12,25,23,17,11,10,8,7,21,20,15,13,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:42OOOON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s7;s6;s8;s9;s8;s1s12;s10;s2s13s14;s10;s5s16;s11;s11;s3s18;s4s20;s19s21;s1s2;s17;s3s4;s6;s6;s9;s9;s12;s14;s16;s18;s19;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3648403 0.1196970 0.1158647 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= 17020 NPrTT= 88147 LenC2= 14470 LenP2D= 45380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.72D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 275 275 275 275 275 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1126.17621438331 -1126.22815412646 -0.051939743155 -1126.41932052172 -0.191166395253 -1126.43584192779 -0.016521406076 -1126.49274836874 -0.056906440949 -1126.49527138715 -0.002523018407 -1126.49556142610 -0.000290038957 -1126.49562967416 -0.000068248054 -1126.49563873169 -0.000009057532 -1126.49573684205 -0.000098110360 -1126.49573709415 -0.000000252096 -1126.49573749177 -0.000000397620 -1126.49573789237 -0.000000400603 -1126.49573791221 -0.000000019842 -1126.49573791338 -0.000000001169 -1126.49573791345 -0.000000000068 -1126.49573791346 -0.000000000009 -1126.49573791 17 1.121196057068e+03 -6.762171456615e+03 2.447095556885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517652. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 6.92D+02 1.13D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.30D+02 2.40D+00. 126 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.18D+00 1.05D-01. 126 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.15D-03 2.98D-03. 101 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.57D-07 2.95D-05. 17 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.41D-11 2.69D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.94D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 625 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.200 -55.354 207.156 31.082 19.598 210.473 565.105 -147.216 404.759 104.596 61.534 444.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5200.300S 2017-11-12T00:30:48.000+01:00 -18.82421 -18.82286 -18.80384 -18.80366 -13.98421 -10.02877 -10.01187 -9.98466 -9.98245 -9.96195 -9.96106 -9.94164 -9.93633 -9.93249 -9.92691 -9.92373 -9.92261 -9.91141 -9.90899 -9.90572 -9.90515 -9.90346 -9.90081 -9.89870 -9.88407 -1.04208 -1.02098 -0.95878 -0.93700 -0.85912 -0.79689 -0.78267 -0.73746 -0.72079 -0.70857 -0.69113 -0.68135 -0.66580 -0.64919 -0.62463 -0.60967 -0.58521 -0.57951 -0.56477 -0.55798 -0.54441 -0.51820 -0.50381 -0.48092 -0.47514 -0.46451 -0.46186 -0.45737 -0.45547 -0.43500 -0.42203 -0.41628 -0.41257 -0.40519 -0.39584 -0.39442 -0.39013 -0.37781 -0.36801 -0.36642 -0.36192 -0.35346 -0.35150 -0.34481 -0.33538 -0.33288 -0.33125 -0.32349 -0.32279 -0.31849 -0.31478 -0.30988 -0.30001 -0.29619 -0.29414 -0.27190 -0.26342 -0.25331 -0.21406 -0.20622 -0.19555 -0.19450 -0.17620 -0.07757 -0.04838 -0.03180 -0.02357 -0.01872 0.01571 0.03380 0.04115 0.04381 0.05735 0.06143 0.07211 0.08767 0.09238 0.10222 0.10435 0.10766 0.11060 0.11563 0.12317 0.12704 0.13141 0.13784 0.14025 0.15283 0.15798 0.16680 0.16810 0.16909 0.17089 0.17918 0.18166 0.18332 0.18398 0.18675 0.19452 0.19956 0.20800 0.22438 0.22574 0.22947 0.23158 0.23587 0.23916 0.24410 0.24998 0.25212 0.25956 0.26251 0.26599 0.27114 0.27746 0.28159 0.28702 0.29199 0.29533 0.30693 0.31008 0.31237 0.32127 0.32648 0.33203 0.33719 0.34339 0.34796 0.34839 0.35557 0.36256 0.36746 0.37398 0.37777 0.38326 0.38650 0.39014 0.39732 0.40252 0.40435 0.41121 0.41760 0.41957 0.42159 0.42603 0.43750 0.44264 0.44962 0.45154 0.46126 0.46735 0.47550 0.49402 0.49888 0.50313 0.51136 0.52249 0.52695 0.53322 0.55117 0.56696 0.57440 0.57905 0.59098 0.60562 0.61315 0.62554 0.63246 0.63467 0.64380 0.65520 0.66659 0.67676 0.70897 0.71606 0.72491 0.74528 0.76379 0.77016 0.77184 0.78786 0.78942 0.80324 0.80903 0.81125 0.81423 0.82661 0.84175 0.84977 0.85539 0.88367 0.89431 0.93074 0.94303 0.94643 0.96046 0.96509 0.96877 0.98445 0.99137 0.99615 1.02134 1.02603 1.04587 1.05163 1.06580 1.07125 1.08320 1.08410 1.09217 1.10236 1.12979 1.13842 1.15220 1.16300 1.17106 1.18573 1.19402 1.20160 1.23955 1.25643 1.29488 1.32267 1.32659 1.34680 1.35986 1.39652 1.42404 1.44384 1.53487 1.74029 1.74569 1.75925 1.76142 22.27581 22.32693 22.44201 22.46218 22.46607 22.53277 22.53911 22.55642 22.57302 22.60670 22.63320 22.65301 22.67447 22.68343 22.70659 22.71076 22.72941 22.74569 22.78139 22.78932 31.57286 41.51808 41.53531 41.53722 41.55003 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 40 41 42 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.260454 -0.257393 -0.270223 -0.266259 -0.002214 -0.519179 -0.028093 0.244182 -0.586248 0.510112 0.571805 -0.523105 0.166100 -0.566302 0.181328 -0.520817 0.149157 -0.512869 -0.404603 0.199707 0.162287 -0.334073 -0.205039 -0.783294 -0.204667 0.256298 0.209342 0.228944 0.217546 0.265505 0.261246 0.240918 0.256673 0.230238 0.246070 0.244708 0.238547 0.239503 0.242355 0.216407 0.227663 0.238190 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C C C C C C C C C C -0.260454 -0.257393 -0.270223 -0.266259 -0.002214 -0.053539 -0.028093 0.244182 -0.139758 0.510112 0.571805 -0.257600 0.166100 -0.305056 0.181328 -0.279899 0.149157 -0.256196 -0.174365 0.199707 0.162287 -0.088003 0.278216 -0.085029 0.261187 0.00000 8.50841586e-01 -1.18639374e-01 4.33555336e-01 3.01200430e+02 -5.53540878e+01 2.07156185e+02 3.10818199e+01 1.95978389e+01 2.10473253e+02 -8.4161 -4.4321 -0.0003 0.0004 0.0005 6.9231 11.0143 17.5780 23.8312 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2191 16.9306 23.6727 60.3703 67.9430 78.1520 88.6196 101.6695 107.4614 128.8849 179.5780 203.5331 212.8172 227.1610 267.3294 284.2404 288.9540 304.0720 351.5724 362.9807 375.5672 386.8079 411.7751 426.6919 442.3093 479.3151 483.2840 522.8087 551.5739 585.2672 607.4280 615.2181 632.7447 650.7022 675.2666 684.6143 699.5442 708.2943 713.0879 726.1358 768.3045 775.4033 792.0325 808.6426 819.2646 836.3292 846.0576 850.5614 864.6928 875.6626 880.3574 899.5123 903.9639 923.0664 930.3742 960.6624 974.6070 978.0648 979.4958 1021.0900 1036.3659 1047.9441 1056.8662 1066.1875 1068.6416 1072.6134 1122.6397 1125.0340 1130.2672 1151.8150 1172.3220 1180.3250 1191.0147 1199.5725 1244.4077 1250.7409 1252.8373 1272.2986 1305.5312 1308.8140 1346.8976 1359.7105 1362.4011 1363.9801 1383.1032 1396.7386 1400.7751 1426.4196 1438.8406 1452.4271 1454.5195 1457.1292 1467.8474 1475.5435 1476.1654 1483.1508 1485.4500 1489.8502 1584.2186 1612.1773 1619.0422 1631.0775 1638.4519 2982.8685 2985.9803 2989.4909 2994.0471 3010.5821 3044.7755 3070.6300 3075.9346 3096.2478 3107.4598 3109.8308 3132.7102 3138.6232 3162.8105 3171.8086 3178.1119 3187.4511 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