Gaussian 09 GINC-KIMIK2099 CBGUSER 000005588 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 0 1 AuxInfo=1/0/N:19,18,21,5,6,14,16,17,12,13,8,20,3,4,7,15,10,9,11,2,1/E:(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.2/rA:43NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s7;s8;s9;s2s9;s10;s10;s11;;s12s15;s13s15;s14;s15;s2;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5261.inp" -scrdir="/scratch/" chk=000005588.chk nprocshared=8 mem=21GB #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 000005588 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 14 14 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 1 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 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 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 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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 19 20 20 21 3 4 7 11 20 5 22 23 6 24 25 6 26 27 28 29 8 30 31 9 32 10 11 12 13 14 16 33 17 34 18 35 16 17 19 36 37 21 38 39 40 41 21 42 43 1.4626 1.4626 1.4553 1.3407 1.3519 1.5215 1.0945 1.0976 1.5217 1.0976 1.0947 1.5255 1.0965 1.0946 1.0948 1.0964 1.5044 1.0959 1.0972 1.3518 1.0916 1.4864 1.48 1.3791 1.3792 1.373 1.3949 1.0865 1.3948 1.0864 1.3903 1.0845 1.3948 1.3948 1.4914 1.0868 1.0868 1.3906 1.0859 1.0953 1.0945 1.0953 1.3855 1.0849 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 11 1 1 1 5 5 22 1 1 1 6 6 24 3 3 3 6 6 26 4 4 4 5 5 28 1 1 1 8 8 30 7 7 9 8 8 10 9 9 12 2 2 9 10 10 16 10 10 17 11 11 18 16 16 17 12 12 15 13 13 15 14 14 21 15 15 15 39 39 40 2 2 21 18 18 20 1 1 1 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 4 7 7 20 5 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 5 28 29 28 29 29 8 30 31 30 31 31 9 32 32 10 11 11 12 13 13 9 14 14 16 33 33 17 34 34 18 35 35 17 19 19 15 36 36 15 37 37 21 38 38 39 40 41 40 41 41 21 42 42 20 43 43 105.0474 112.4441 112.4459 115.3844 102.9246 112.1841 111.8325 111.6044 109.6495 108.5789 102.9579 111.839 113.056 109.4116 110.7242 108.7282 105.1502 110.8016 111.5297 109.7501 111.7525 107.8719 105.1736 111.4962 110.8476 111.7217 109.7503 107.8679 111.2086 110.8579 109.039 111.9376 107.1703 106.4031 128.0003 113.9662 118.0324 117.597 120.3869 122.016 118.8698 118.8427 122.2874 115.0068 125.9683 119.0249 118.8594 121.7313 119.4092 118.8559 121.7894 119.3548 116.9654 122.7169 120.3176 120.0044 119.9809 120.0147 119.9929 119.3124 120.6946 120.0001 119.308 120.6919 119.7428 120.1405 120.1167 111.1398 110.0721 111.1522 108.703 106.9871 108.6852 124.0318 115.1653 120.8029 117.9072 121.0056 121.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 20 20 11 11 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 1 1 30 30 31 31 7 7 32 32 8 8 11 11 8 8 10 10 9 9 13 13 9 9 12 12 2 2 9 9 10 10 33 33 10 10 34 34 11 11 35 35 17 17 19 19 16 16 19 19 16 16 16 17 17 17 14 14 38 38 2 2 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 11 11 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 5 22 23 5 22 23 6 24 25 6 24 25 8 30 31 8 30 31 9 14 21 42 6 26 27 6 26 27 6 26 27 5 28 29 5 28 29 5 28 29 4 28 29 4 28 29 4 28 29 9 32 9 32 9 32 10 11 10 11 12 13 12 13 2 14 2 14 16 33 16 33 17 34 17 34 18 35 18 35 15 36 15 36 15 37 15 37 21 38 21 38 12 36 12 36 13 37 13 37 39 40 41 39 40 41 20 43 20 43 18 43 18 43 -42.2642 -162.3662 75.3555 -164.8675 75.0305 -47.2478 42.1363 -75.2261 161.6462 164.7384 47.376 -75.7517 -179.9991 54.7823 -62.0365 61.67 -63.5486 179.6326 -179.9229 -0.0192 0.0006 179.9786 25.2159 -93.2971 146.5185 145.7166 27.2036 -92.9808 -93.9338 147.5532 27.3687 -24.8879 -146.1492 93.6627 94.1775 -27.0838 -147.2719 -146.0005 92.7382 -27.45 -0.2009 120.9129 -119.4862 119.0168 -119.8694 -0.2685 -121.3577 -0.2439 119.357 -122.355 57.2367 2.2574 -178.1509 118.5582 -61.8501 178.6266 -1.5034 -0.9507 178.9193 -90.1385 89.8568 89.9937 -90.011 90.0566 -89.8542 -90.0792 90.01 -179.9957 0.0309 0.0092 -179.9642 179.9986 -0.0668 -0.0062 179.9283 0.0277 -179.8832 179.9279 0.017 -0.0038 -179.8773 179.9703 0.0968 -0.0021 179.8718 -179.9383 -0.0643 -0.0173 -179.9747 179.8958 -0.0616 -0.0043 179.8674 -179.948 -0.0763 0.0073 -179.8649 179.951 0.0788 -30.7745 89.7109 -149.8179 149.2818 -90.2328 30.2384 0.0014 -179.9676 179.9588 -0.0102 0.0075 179.9765 -179.9692 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12728 LenP2D= 40176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.54D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00312 0.00400 0.00678 0.00843 0.00884 0.00971 0.01588 0.01629 0.01882 0.01989 0.02049 0.02118 0.02139 0.02157 0.02176 0.02200 0.02215 0.02243 0.02251 0.02272 0.02288 0.02326 0.02338 0.02377 0.02444 0.02593 0.02637 0.02938 0.03473 0.04567 0.05023 0.05140 0.05165 0.05609 0.06001 0.06086 0.06239 0.06535 0.07093 0.07116 0.07195 0.07280 0.08152 0.08301 0.09222 0.09606 0.09728 0.11443 0.12887 0.14558 0.15209 0.15673 0.15845 0.15956 0.15980 0.15993 0.16000 0.16000 0.16011 0.16015 0.16053 0.16201 0.19847 0.20545 0.20662 0.21601 0.21952 0.22055 0.22303 0.22964 0.23513 0.24099 0.24659 0.24876 0.24999 0.28061 0.28260 0.29063 0.30371 0.31428 0.32420 0.32957 0.33326 0.33765 0.33896 0.33969 0.33990 0.34076 0.34094 0.34181 0.34207 0.34255 0.34273 0.34287 0.34304 0.34315 0.34609 0.34707 0.35165 0.35186 0.35212 0.35255 0.35327 0.35387 0.35406 0.35520 0.36118 0.37101 0.39147 0.42542 0.43682 0.44435 0.45117 0.46164 0.46322 0.47427 0.48932 0.49168 0.49701 0.54148 0.55524 0.56725 RFO step: Lambda=-3.27001315D-08. 1 2 0.00108444 0.00000088 0.00000070 0.00000014 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 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 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 D112 D113 2.80741 2.81029 2.79528 2.59812 2.57666 2.93551 2.08845 2.11902 2.92607 2.11838 2.08501 2.96401 2.08486 2.08643 2.08613 2.08482 2.86082 2.11471 2.10010 2.59026 2.07689 2.83571 2.84086 2.68756 2.69064 2.68890 2.66592 2.06680 2.66446 2.07147 2.66677 2.06795 2.68032 2.68079 2.87038 2.07393 2.07362 2.67081 2.06992 2.08730 2.09358 2.08719 2.67033 2.07217 2.06831 1.83018 1.99879 2.00705 2.06476 1.81151 1.93150 1.94609 1.97532 1.91806 1.88211 1.80042 1.94237 1.93322 1.92790 1.98273 1.87797 1.82850 1.93210 1.93975 1.92592 1.95929 1.87904 1.82556 1.94546 1.92301 1.96414 1.92428 1.88169 1.93172 1.95383 1.86727 1.93768 1.90825 1.86196 2.24388 1.97386 2.06406 2.09446 2.11013 2.07803 2.13625 2.09318 2.05375 2.06745 2.11731 2.09840 2.10774 2.06975 2.10556 2.11525 2.08384 2.08359 2.08890 2.08451 2.10942 2.05220 2.11617 2.11476 2.12246 2.07908 2.08163 2.11475 2.08424 2.08409 2.07576 2.10030 2.10711 1.94679 1.93838 1.94703 1.87088 1.88575 1.87140 2.15895 2.01821 2.10602 2.06063 2.12147 2.10107 -0.71810 -2.84247 1.34578 -2.93436 1.22445 -0.87048 0.75576 -1.31155 2.88324 2.96693 0.89963 -1.18878 -2.98232 1.12909 -0.90478 1.17885 -0.99293 -3.02680 -3.13760 0.01064 -0.00633 3.13683 0.38978 -1.68624 2.50965 2.48464 0.40863 -1.67867 -1.69337 2.51381 0.42651 -0.48510 -2.61213 1.58273 1.59227 -0.53476 -2.62309 -2.57888 1.57728 -0.51105 0.05860 2.17333 -2.00836 2.13878 -2.02968 0.07181 -2.04838 0.06634 2.16784 -2.37860 0.70464 -0.19764 2.88560 1.85199 -1.34795 3.13723 -0.04106 0.05657 -3.12171 -2.49658 0.64368 0.68103 -2.46189 2.17450 -0.97367 -1.00345 2.13157 3.12247 -0.00089 -0.01782 -3.14117 -3.12113 0.05491 0.01919 -3.08795 -0.00600 3.10702 -3.14082 -0.02780 0.00221 -3.13411 3.12518 -0.01113 -0.00490 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0.00002 -0.00002 0.00002 -0.00006 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00101 0.00092 0.00104 0.00055 0.00046 0.00058 0.00046 0.00049 0.00038 0.00082 0.00085 0.00074 0.00031 0.00035 0.00037 -0.00014 -0.00010 -0.00008 -0.00023 0.00002 -0.00013 -0.00012 -0.00207 -0.00232 -0.00229 -0.00199 -0.00225 -0.00222 -0.00211 -0.00236 -0.00233 -0.00169 -0.00182 -0.00190 -0.00168 -0.00181 -0.00189 -0.00164 -0.00176 -0.00184 0.00229 0.00246 0.00259 0.00264 0.00281 0.00294 0.00253 0.00270 0.00284 0.00041 0.00032 0.00047 0.00038 0.00036 0.00026 -0.00030 -0.00012 -0.00020 -0.00003 0.00055 0.00041 0.00038 0.00024 -0.00074 -0.00099 -0.00057 -0.00082 -0.00025 -0.00018 -0.00011 -0.00005 0.00023 0.00024 0.00009 0.00010 0.00005 0.00024 0.00031 0.00049 0.00004 0.00008 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00010 -0.00021 -0.00029 0.00005 0.00001 0.00004 0.00000 -0.00006 -0.00007 -0.00006 -0.00006 -0.00159 -0.00161 -0.00158 -0.00160 -0.00162 -0.00159 -0.00007 -0.00013 0.00000 -0.00006 0.00016 0.00022 0.00014 0.00020 2.80737 2.81017 2.79510 2.59814 2.57663 2.93567 2.08845 2.11903 2.92597 2.11841 2.08500 2.96400 2.08486 2.08643 2.08613 2.08483 2.86087 2.11473 2.10011 2.59028 2.07689 2.83571 2.84081 2.68759 2.69060 2.68895 2.66588 2.06682 2.66451 2.07147 2.66678 2.06796 2.68035 2.68077 2.87039 2.07394 2.07362 2.67081 2.06992 2.08731 2.09358 2.08719 2.67035 2.07218 2.06831 1.83033 1.99885 2.00729 2.06478 1.81171 1.93145 1.94605 1.97531 1.91799 1.88206 1.80022 1.94246 1.93327 1.92793 1.98274 1.87798 1.82856 1.93233 1.93958 1.92600 1.95915 1.87898 1.82546 1.94561 1.92282 1.96422 1.92423 1.88177 1.93177 1.95390 1.86727 1.93758 1.90827 1.86191 2.24379 1.97395 2.06405 2.09439 2.11024 2.07799 2.13612 2.09326 2.05381 2.06742 2.11728 2.09846 2.10771 2.06969 2.10563 2.11521 2.08388 2.08359 2.08890 2.08453 2.10940 2.05223 2.11611 2.11479 2.12245 2.07911 2.08161 2.11475 2.08424 2.08410 2.07576 2.10028 2.10714 1.94679 1.93839 1.94703 1.87086 1.88575 1.87142 2.15896 2.01825 2.10598 2.06064 2.12150 2.10104 -0.71709 -2.84155 1.34682 -2.93381 1.22491 -0.86990 0.75622 -1.31106 2.88362 2.96775 0.90047 -1.18804 -2.98200 1.12944 -0.90441 1.17871 -0.99303 -3.02688 -3.13783 0.01066 -0.00646 3.13671 0.38771 -1.68855 2.50736 2.48265 0.40638 -1.68089 -1.69548 2.51144 0.42417 -0.48679 -2.61395 1.58083 1.59058 -0.53657 -2.62497 -2.58052 1.57551 -0.51289 0.06089 2.17578 -2.00577 2.14142 -2.02688 0.07475 -2.04585 0.06904 2.17068 -2.37819 0.70496 -0.19718 2.88598 1.85235 -1.34768 3.13693 -0.04118 0.05637 -3.12174 -2.49603 0.64409 0.68142 -2.46165 2.17376 -0.97466 -1.00402 2.13075 3.12222 -0.00107 -0.01793 -3.14122 -3.12090 0.05515 0.01928 -3.08785 -0.00594 3.10726 -3.14052 -0.02731 0.00225 -3.13403 3.12516 -0.01112 -0.00490 -3.13104 3.10224 -0.02390 -0.00328 3.13399 -3.11607 0.02120 0.01235 -3.13456 -3.11809 0.01819 -0.01101 3.11513 3.11943 -0.03761 -0.55431 1.53150 -2.66500 2.59883 -1.59853 0.48815 0.00730 -3.14049 -3.12994 0.00544 -0.00257 -3.13803 3.13738 0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.005254 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.825981e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 19 20 20 21 3 4 7 11 20 5 22 23 6 24 25 6 26 27 28 29 8 30 31 9 32 10 11 12 13 14 16 33 17 34 18 35 16 17 19 36 37 21 38 39 40 41 21 42 43 1.4856 1.4871 1.4792 1.3749 1.3635 1.5534 1.1052 1.1213 1.5484 1.121 1.1033 1.5685 1.1033 1.1041 1.1039 1.1032 1.5139 1.1191 1.1113 1.3707 1.099 1.5006 1.5033 1.4222 1.4238 1.4229 1.4107 1.0937 1.41 1.0962 1.4112 1.0943 1.4184 1.4186 1.5189 1.0975 1.0973 1.4133 1.0954 1.1045 1.1079 1.1045 1.4131 1.0965 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 11 1 1 1 5 5 22 1 1 1 6 6 24 3 3 3 6 6 26 4 4 4 5 5 28 1 1 1 8 8 30 7 7 9 8 8 10 9 9 12 2 2 9 10 10 16 10 10 17 11 11 18 16 16 17 12 12 15 13 13 15 14 14 21 15 15 15 39 39 40 2 2 21 18 18 20 1 1 1 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 4 7 7 20 5 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 5 28 29 28 29 29 8 30 31 30 31 31 9 32 32 10 11 11 12 13 13 9 14 14 16 33 33 17 34 34 18 35 35 17 19 19 15 36 36 15 37 37 21 38 38 39 40 41 40 41 41 21 42 42 20 43 43 104.8616 114.522 114.9957 118.3021 103.7916 110.6666 111.5025 113.1775 109.8967 107.8369 103.1565 111.2893 110.7652 110.4604 113.6022 107.5995 104.7654 110.7012 111.1395 110.3469 112.2589 107.661 104.5969 111.4667 110.1802 112.5367 110.2529 107.8126 110.6791 111.946 106.9866 111.0211 109.3345 106.6825 128.5648 113.0938 118.2617 120.0035 120.9015 119.0623 122.3982 119.9304 117.6714 118.4564 121.3128 120.2297 120.7644 118.5877 120.6395 121.1949 119.3952 119.3808 119.685 119.4336 120.8608 117.5827 121.2476 121.1666 121.6082 119.1223 119.2688 121.1663 119.4181 119.4098 118.9325 120.3383 120.7288 111.5429 111.0612 111.5564 107.1935 108.0457 107.2234 123.6988 115.6351 120.6661 118.0656 121.551 120.3825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 20 20 11 11 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 1 1 30 30 31 31 7 7 32 32 8 8 11 11 8 8 10 10 9 9 13 13 9 9 12 12 2 2 9 9 10 10 33 33 10 10 34 34 11 11 35 35 17 17 19 19 16 16 19 19 16 16 16 17 17 17 14 14 38 38 2 2 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 11 11 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 5 22 23 5 22 23 6 24 25 6 24 25 8 30 31 8 30 31 9 14 21 42 6 26 27 6 26 27 6 26 27 5 28 29 5 28 29 5 28 29 4 28 29 4 28 29 4 28 29 9 32 9 32 9 32 10 11 10 11 12 13 12 13 2 14 2 14 16 33 16 33 17 34 17 34 18 35 18 35 15 36 15 36 15 37 15 37 21 38 21 38 12 36 12 36 13 37 13 37 39 40 41 39 40 41 20 43 20 43 18 43 18 -41.1441 -162.8614 77.1077 -168.1267 70.156 -49.8749 43.3018 -75.1461 165.1973 169.9927 51.5449 -68.1118 -170.8741 64.6921 -51.8401 67.5431 -56.8907 -173.4229 -179.7715 0.6096 -0.3625 179.7269 22.3325 -96.6142 143.7924 142.3594 23.4127 -96.1806 -97.0229 144.0305 24.4371 -27.7942 -149.664 90.6837 91.2302 -30.6396 -150.2919 -147.7589 90.3714 -29.2809 3.3577 124.5224 -115.0708 122.543 -116.2922 4.1145 -117.3635 3.8012 124.208 -136.2839 40.3731 -11.3242 165.3327 106.1114 -77.2316 179.7499 -2.3525 3.2415 -178.8609 -143.0436 36.88 39.0202 -141.0562 124.5897 -55.787 -57.4932 122.13 178.9041 -0.0507 -1.0211 -179.9759 -178.8273 3.1462 1.0998 -176.9267 -0.3437 178.0194 -179.956 -1.5929 0.1265 -179.5711 179.0599 -0.6377 -0.2806 -179.396 177.7462 -1.3692 -0.1861 179.5702 -178.5253 1.2311 0.705 -179.5978 -178.6553 1.0419 -0.6274 178.4881 178.7334 -2.1511 -31.6688 87.8411 -152.6022 148.9939 -91.4963 28.0604 0.4226 -179.9294 -179.3328 0.3152 -0.156 -179.8083 179.7504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.2166999999999 AuxInfo=1/0/N:19,18,21,5,6,14,16,17,12,13,8,20,3,4,7,15,10,9,11,2,1/E:(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.2/rA:43NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s7;s8;s9;s2s9;s10;s10;s11;;s12s15;s13s15;s14;s15;s2;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.259490 0.000000 1.462568 5.148434 0.000000 1.462644 3.754999 2.321462 0.000000 2.334457 5.859501 1.521544 2.420295 0.000000 2.335148 5.115428 2.419825 1.521661 1.525515 0.000000 1.455349 3.566876 2.425371 2.425460 3.663664 3.663914 0.000000 2.442438 3.208473 3.758927 2.922108 4.753991 4.351125 1.504432 0.000000 3.566515 2.380186 4.832584 3.653872 5.769154 5.168312 2.568002 1.351758 0.000000 4.718684 3.332335 6.096193 4.688468 6.904340 6.140097 3.881149 2.428594 1.486367 0.000000 4.098288 1.340686 5.087720 4.035614 6.065536 5.520414 3.028154 2.457945 1.479974 2.594623 0.000000 5.158792 3.673908 6.579669 4.778979 7.115248 6.098723 4.657127 3.258903 2.467942 1.379126 3.414395 0.000000 5.679026 4.400750 7.013287 5.885481 7.961275 7.337161 4.669566 3.256383 2.467636 1.379172 3.414182 2.415808 0.000000 4.930019 2.417605 5.729410 5.132646 6.897919 6.581092 3.641265 3.286678 2.459108 3.411650 1.372988 4.464939 3.759473 0.000000 7.189191 5.736060 8.630944 7.050107 9.277510 8.354658 6.517773 5.015592 4.244199 2.757831 5.182994 2.415875 2.415885 5.806720 0.000000 6.438118 4.947617 7.882249 6.067674 8.367016 7.306603 5.959304 4.507493 3.747069 2.388507 4.668689 1.394948 2.789680 5.573089 1.394764 0.000000 6.861922 5.508824 8.247549 6.972492 9.097267 8.368067 5.968900 4.505537 3.746745 2.388409 4.668433 2.789572 1.394839 5.025553 1.394784 2.415873 0.000000 5.807304 2.795097 6.386386 5.879412 7.504307 7.225516 4.624506 4.524979 3.718024 4.648595 2.355653 5.546843 5.020643 1.390277 6.910710 6.629448 6.195795 0.000000 8.597935 7.143558 10.050410 8.427766 10.638023 9.668920 7.977615 6.473409 5.735578 4.249211 6.640037 3.781585 3.781833 7.211096 1.491380 2.499701 2.500142 8.260952 0.000000 5.216996 1.351912 5.844955 4.702262 6.546463 5.908788 4.521978 4.418415 3.612263 4.541186 2.275763 4.893877 5.464625 2.728869 6.810355 6.077384 6.545679 2.378453 8.164153 0.000000 5.943783 2.417426 6.448220 5.703925 7.350887 6.932949 5.015219 5.003029 4.182346 5.128353 2.702801 5.739461 5.773263 2.405186 7.372019 6.861738 6.889967 1.390603 8.709699 1.385530 0.000000 2.132136 5.985947 1.094535 3.292200 2.177034 3.328294 2.836246 4.189458 5.380225 6.607295 5.733717 7.209638 7.368184 6.218158 9.091465 8.465278 8.600582 6.928885 10.491597 6.691520 7.157998 0.000000 2.130222 4.823867 1.097600 2.714819 2.154757 2.947301 2.621851 4.048954 4.919119 6.307938 4.848922 6.861689 7.228077 5.351795 8.968104 8.221518 8.529578 5.796270 10.427610 5.290664 5.775734 1.779962 0.000000 2.130355 3.014535 2.713750 1.097584 2.947210 2.151812 2.622915 3.163723 3.573388 4.737353 3.541853 4.868730 5.968953 4.608871 7.217950 6.217775 7.112199 5.147525 8.629613 3.769982 4.798222 3.767093 2.654635 0.000000 2.142855 3.703783 3.296645 1.094703 3.323254 2.166276 2.853924 2.768669 3.343702 4.079027 3.979112 3.935431 5.334972 5.219921 6.202751 5.146658 6.281830 6.087855 7.524211 4.826679 5.931614 4.159079 3.772717 1.781751 0.000000 2.873979 6.765060 2.168485 3.155316 1.096479 2.158688 4.250079 5.256966 6.391668 7.418700 6.871206 7.604126 8.410604 7.705050 9.646910 8.775681 9.482939 8.412730 10.952265 7.542660 8.346037 2.363290 3.017599 3.886524 3.865611 0.000000 3.248736 6.307225 2.176148 3.189148 1.094590 2.182426 4.435727 5.622353 6.544117 7.753537 6.639050 7.962957 8.837250 7.403572 10.193638 9.247457 10.010085 7.834931 11.572428 6.799510 7.558717 2.755275 2.343206 3.419706 4.154319 1.771172 0.000000 3.247657 5.218641 3.185492 2.175994 2.182203 1.094799 4.433437 5.095950 5.720853 6.694603 5.861910 6.543024 7.964741 6.944081 8.885917 7.748293 8.981128 7.418615 10.185894 5.832698 6.923289 4.158082 3.415441 2.337682 2.742758 2.905244 2.336356 0.000000 2.878361 5.801779 3.158247 2.169092 2.158617 1.096381 4.254089 4.714407 5.579678 6.346424 6.153747 6.157230 7.524441 7.284853 8.303855 7.236871 8.430701 8.044521 9.528311 6.716737 7.798504 3.875319 3.888883 3.014800 2.350035 2.266531 2.902516 1.771216 0.000000 2.110648 3.037161 2.656748 2.724359 3.918996 3.948660 1.095917 2.167088 2.746830 4.214019 2.622342 5.020085 5.024340 3.077239 6.957875 6.376714 6.379941 3.814866 8.445417 3.739988 4.115949 3.197440 2.379774 2.466509 3.312928 4.701610 4.465899 4.502376 4.741310 0.000000 2.088968 4.481380 2.685702 3.366393 4.090012 4.409092 1.097234 2.107573 3.221799 4.425486 3.730858 5.363765 4.942220 4.028135 6.954707 6.579138 6.240097 5.034781 8.382516 5.357614 5.639858 2.655534 2.933527 3.650173 3.814852 4.503893 4.852496 5.260832 4.934730 1.756160 0.000000 2.737384 4.169019 4.113382 3.301338 4.976097 4.562666 2.188371 1.091575 2.098978 2.577781 3.442062 3.254334 3.238364 4.244773 4.743930 4.309172 4.296986 5.542875 6.116703 5.436704 6.060694 4.398150 4.642372 3.830886 2.947635 5.267160 5.958973 5.426988 4.682659 3.100309 2.503618 0.000000 4.789401 3.348273 6.163290 4.132623 6.513434 5.356373 4.534908 3.335849 2.694782 2.158377 3.463128 1.086492 3.404337 4.708207 3.396470 2.148208 3.876023 5.667296 4.646580 4.569617 5.620903 6.910358 6.436201 4.186040 3.225903 7.044834 7.307993 5.687812 5.409218 4.845762 5.397166 3.433487 0.000000 5.744808 4.657148 6.964885 6.175328 8.073808 7.640644 4.558500 3.332207 2.695241 2.158950 3.463930 3.404639 1.086413 3.439092 3.396019 3.876043 2.147461 4.712944 4.646286 5.607058 5.683511 7.203144 7.116530 6.229080 5.792639 8.525016 8.922938 8.315775 7.914028 4.854633 4.624660 3.406851 4.309182 0.000000 5.210142 3.396110 6.025222 5.658350 7.309745 7.114030 3.799571 3.370410 2.704267 3.478093 2.161176 4.726399 3.452756 1.084463 5.716232 5.718715 4.720717 2.151996 7.081352 3.813228 3.391032 6.343568 5.739811 5.297142 5.726179 8.018263 7.887381 7.604866 7.755878 3.426889 3.912216 4.173873 5.164143 2.845173 0.000000 7.007088 5.530370 8.438269 6.459473 8.751847 7.565527 6.704254 5.313202 4.613668 3.371669 5.466453 2.147432 3.876433 6.465159 2.161964 1.086812 3.405389 7.442035 2.718380 6.617600 7.520121 9.080738 8.808902 6.625541 5.458933 9.135662 9.611770 7.919568 7.399249 7.124120 7.397947 5.084928 2.460537 4.962818 6.705362 0.000000 7.691456 6.407629 9.039904 7.923451 9.967660 9.323581 6.719500 5.310267 4.613232 3.371567 5.466109 3.876326 2.147287 5.607392 2.161954 3.405368 1.086812 6.742364 2.719049 7.371730 7.566096 9.304887 9.316991 8.073098 7.276796 10.320156 10.890146 9.976260 9.387662 7.129313 6.853751 5.066505 4.962797 2.459415 5.135170 4.311254 0.000000 6.632450 3.880952 7.109344 6.835962 8.310384 8.156865 5.381832 5.352113 4.605289 5.468818 3.349833 6.457132 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0.04335 1.17425 0.81421 0.72746 0.59152 0.90707 0.91521 0.86240 0.16497 0.20075 0.09457 1.17424 0.81420 0.72627 0.59659 0.86341 0.92014 0.90252 0.09440 0.21366 0.16305 1.17424 0.81410 0.73268 0.64931 0.87041 0.88509 0.92155 0.07497 0.16069 0.17390 1.17444 0.81389 0.75544 0.51332 0.88956 0.91728 0.78549 0.04275 0.18058 0.22699 1.17430 0.81377 0.74939 0.45857 0.91347 0.89727 0.80833 -0.07512 -0.09896 0.18731 1.17429 0.81379 0.75548 0.41795 0.90654 0.81504 0.91723 -0.11519 0.13479 -0.13371 1.17432 0.81370 0.76699 0.43585 0.78331 0.94395 0.88057 0.20726 -0.02330 0.02546 1.17435 0.81394 0.75365 0.52697 0.93047 0.79573 0.91311 0.13261 0.19496 0.15714 1.17434 0.81395 0.75247 0.52083 0.91854 0.80535 0.91758 0.04879 0.23817 0.20402 1.17431 0.81394 0.75426 0.50492 0.79935 0.92215 0.93425 0.21477 -0.00332 0.20720 1.17436 0.81401 0.75932 0.35204 0.90526 0.79512 0.90418 -0.12465 0.12966 -0.17095 1.17435 0.81399 0.75165 0.53463 0.91773 0.80384 0.91295 0.07097 0.23753 0.18773 1.17435 0.81399 0.75126 0.53297 0.92451 0.80316 0.90761 0.17329 0.20051 0.13243 1.17440 0.81407 0.76036 0.49543 0.76223 0.93868 0.91810 0.18548 0.09951 0.05348 1.17415 0.81428 0.72567 0.71508 0.89072 0.92851 0.93562 0.16200 0.22683 0.24492 1.17438 0.81409 0.77088 0.47972 0.77939 0.88007 0.94766 0.21089 0.15115 0.19885 1.17434 0.81413 0.75547 0.49040 0.79515 0.94118 0.90822 0.21148 0.12538 -0.03155 0.52167 0.24995 0.52203 0.29823 0.52019 0.27542 0.52053 0.25083 0.51975 0.24942 0.51987 0.27025 0.51967 0.26882 0.51995 0.25255 0.52097 0.27280 0.51838 0.26528 0.51698 0.22179 0.51809 0.21966 0.52075 0.24002 0.51768 0.22774 0.52110 0.24147 0.52141 0.24250 0.52032 0.23720 0.51420 0.26147 0.51232 0.25206 0.51435 0.26256 0.52292 0.22809 0.51804 0.24412 0.0420 -2.3625 0.8516 2.5117 -115.2274 -115.4561 -118.8253 6.3857 2.4389 -4.6913 1.2755 1.0469 -2.3224 6.3857 2.4389 -4.6913 45.7610 -84.7106 4.8783 -2.5471 13.7854 0.5196 11.8214 -13.1938 -6.9823 -12.8474 -6414.9364 -2590.2472 -841.1131 75.6778 26.8807 90.3232 11.1609 -2.5081 15.5090 -1610.2533 -1214.3234 -582.5902 -5.7788 20.8892 19.4552 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 0 256.2166999999999 AuxInfo=1/0/N:19,18,21,5,6,14,16,17,12,13,8,20,3,4,7,15,10,9,11,2,1/E:(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.2/rA:43NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s7;s8;s9;s2s9;s10;s10;s11;;s12s15;s13s15;s14;s15;s2;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.151236 0.000000 1.485617 6.224629 0.000000 1.487140 4.973307 2.356260 0.000000 2.391742 7.161446 1.553405 2.466143 0.000000 2.378531 6.487155 2.472884 1.548412 1.568486 0.000000 1.479201 4.134056 2.493837 2.501731 3.763105 3.758504 0.000000 2.462001 3.556919 3.812107 3.057041 4.841733 4.453145 1.513883 0.000000 3.682967 2.473840 5.002198 3.968829 6.020946 5.473292 2.599594 1.370705 0.000000 4.843388 3.132775 6.258456 4.999459 7.138863 6.425680 3.944561 2.487511 1.500595 0.000000 4.325849 1.374865 5.408321 4.524218 6.527306 6.065272 3.088751 2.501058 1.503316 2.589086 0.000000 5.918097 3.034136 7.338228 5.789245 8.109148 7.213249 5.089042 3.717521 2.561517 1.422196 3.110307 0.000000 5.268805 4.523803 6.670802 5.636840 7.532296 6.918228 4.476529 2.996285 2.532024 1.423824 3.797692 2.435302 0.000000 4.644684 2.438922 5.438729 5.153383 6.763092 6.617751 3.237504 3.133118 2.537427 3.693454 1.422907 4.360286 4.652363 0.000000 7.394928 5.468473 8.859173 7.418933 9.551842 8.669783 6.697184 5.185818 4.381822 2.881618 5.298217 2.469689 2.463897 6.351348 0.000000 7.089544 4.364871 8.546425 6.941774 9.242056 8.280596 6.340129 4.890605 3.851717 2.462797 4.486411 1.410743 2.805537 5.663228 1.418362 0.000000 6.560215 5.503958 7.983394 6.816335 8.742410 8.026119 5.863132 4.371829 3.835194 2.468791 4.988297 2.815195 1.409974 5.892432 1.418610 2.426423 0.000000 5.704696 2.836780 6.301664 6.089824 7.605846 7.504055 4.386014 4.477251 3.829047 4.888873 2.450505 5.289665 5.937996 1.411194 7.396493 6.562579 7.095581 0.000000 8.813796 6.870265 10.282705 8.794976 10.903796 9.970624 8.180459 6.666641 5.900346 4.400337 6.786849 3.863469 3.858866 7.823289 1.518938 2.560091 2.559287 8.819414 0.000000 6.070512 1.363512 6.943286 5.887571 7.916549 7.342780 5.026873 4.721597 3.722392 4.422007 2.350965 4.212562 5.782247 2.760905 6.609235 5.439039 6.726040 2.423537 7.946661 0.000000 6.355521 2.448259 7.018295 6.423830 8.156366 7.843255 5.180396 5.146204 4.302873 5.196723 2.799604 5.236211 6.433331 2.432849 7.519324 6.473020 7.472991 1.413331 8.883797 1.413077 0.000000 2.141808 6.863086 1.105158 3.327227 2.232892 3.387624 2.851955 4.152250 5.413453 6.633743 5.885256 7.835184 6.864009 5.740856 9.180866 9.002307 8.174854 6.644635 10.586625 7.586793 7.533495 0.000000 2.164644 5.991217 1.121339 2.770370 2.203654 3.042094 2.718975 4.173590 5.176959 6.561899 5.264165 7.556452 7.151940 5.131120 9.304280 8.851900 8.511033 5.774721 10.773001 6.507439 6.445338 1.799434 0.000000 2.163048 4.468772 2.749609 1.120996 2.988351 2.206291 2.737320 3.402836 4.040144 5.196789 4.218559 5.830913 6.065572 4.799066 7.744643 7.079487 7.273941 5.523381 9.157095 5.192180 5.704156 3.806155 2.699589 0.000000 2.142990 4.675736 3.330966 1.103338 3.407711 2.232260 2.845564 2.814700 3.556395 4.319501 4.328220 5.005054 4.940303 5.217785 6.520328 6.057739 6.005418 6.246448 7.845759 5.748523 6.484072 4.186302 3.817394 1.794974 0.000000 2.961166 7.993907 2.200429 3.235644 1.103258 2.209229 4.353808 5.323289 6.596525 7.605596 7.269272 8.651046 7.808689 7.502963 9.859664 9.697381 8.956989 8.438493 11.151940 8.830655 9.073321 2.414447 3.056788 3.956923 4.001949 0.000000 3.294878 7.705040 2.206615 3.216633 1.104089 2.234079 4.534763 5.728381 6.833377 8.027315 7.160141 8.938879 8.516831 7.305370 10.514582 10.120569 9.751273 7.988089 11.885803 8.314321 8.477684 2.830823 2.374657 3.426522 4.223831 1.781936 0.000000 3.311904 6.782950 3.275993 2.206208 2.237432 1.103933 4.571215 5.259295 6.128630 7.077600 6.560657 7.707664 7.702106 7.154700 9.291632 8.781442 8.776682 7.900761 10.573000 7.524434 8.075736 4.258717 3.562210 2.407775 2.796991 2.947141 2.410769 0.000000 2.889049 7.036853 3.185954 2.189369 2.208010 1.103241 4.288646 4.723934 5.778875 6.524696 6.590682 7.315554 6.840067 7.252442 8.495779 8.243523 7.826411 8.253563 9.702519 8.016600 8.610023 3.900733 3.964349 3.074249 2.426651 2.335178 2.985779 1.783517 0.000000 2.162777 3.586791 2.832859 2.783065 4.108668 4.093534 1.119056 2.181634 2.777789 4.261966 2.686109 5.216216 5.061034 2.659189 7.125603 6.568477 6.447713 3.569306 8.637793 4.250420 4.287846 3.344987 2.598672 2.545444 3.241761 4.894162 4.663293 4.696584 4.825903 0.000000 2.093703 4.878039 2.653297 3.421770 4.103020 4.453381 1.111326 2.154281 3.218628 4.487159 3.669732 5.751071 4.786638 3.446462 7.157526 6.945915 6.175600 4.579052 8.619149 5.680028 5.606120 2.563021 2.898769 3.719086 3.840964 4.528729 4.850837 5.341389 4.937879 1.789231 0.000000 2.625486 4.462873 4.023011 3.224753 4.852907 4.407862 2.192024 1.099045 2.124466 2.662952 3.491452 3.944357 2.701720 4.175299 4.931836 4.893294 3.966643 5.546104 6.325270 5.705534 6.209840 4.262630 4.637927 3.870855 2.805297 5.130864 5.855555 5.312506 4.420436 3.108376 2.646257 0.000000 6.008907 2.299391 7.361506 5.715641 8.109568 7.167390 5.179778 4.000144 2.766603 2.169657 2.835082 1.093703 3.424843 4.146538 3.459769 2.181524 3.908865 4.856862 4.740397 3.369133 4.546748 7.966391 7.438504 5.553654 4.995921 8.768663 8.840113 7.530231 7.392956 5.085378 5.944726 4.440352 0.000000 4.853959 5.035868 6.163548 5.481103 7.092862 6.676535 4.077921 2.749118 2.733185 2.181976 4.062725 3.431840 1.096177 4.670715 3.449021 3.901044 2.169376 6.034824 4.727765 6.264808 6.740180 6.201337 6.719115 6.021485 4.926656 7.270404 8.104973 7.566179 6.583975 4.818912 4.174382 2.289212 4.334344 0.000000 4.437098 3.417944 5.146734 5.243532 6.580658 6.630235 2.965400 2.984687 2.739629 3.893830 2.180035 4.829994 4.554448 1.094313 6.526964 6.061149 5.846989 2.184786 7.992013 3.854396 3.433847 5.244667 4.936124 5.069278 5.382084 7.206499 7.176106 7.297756 7.215014 2.639359 2.828335 3.923565 4.836730 4.325914 0.000000 7.953382 4.762050 9.400782 7.667810 10.040110 8.991694 7.230085 5.829485 4.727738 3.449221 5.152505 2.168328 3.902962 6.349954 2.176762 1.097476 3.424389 7.089613 2.764074 5.676746 6.799263 9.924158 9.650955 7.713317 6.760958 10.543212 10.874837 9.393534 8.969034 7.359997 7.896170 5.890646 2.502332 4.998428 6.868390 0.000000 7.099281 6.537089 8.473421 7.470290 9.211843 8.577462 6.471261 5.040124 4.702154 3.455725 5.916125 3.912324 2.170715 6.705768 2.178382 3.425021 1.097312 7.947021 2.765316 7.755213 8.429010 8.551390 9.088468 8.035135 6.684790 9.306170 10.259940 9.394101 8.284231 7.165939 6.653276 4.478621 5.006004 2.486853 6.520706 4.337427 0.000000 6.259387 3.932085 6.664872 6.796605 8.046084 8.133928 4.936211 5.213109 4.714897 5.795267 3.447206 6.283226 6.722154 2.180094 8.275291 7.520965 7.891832 1.095355 9.682941 3.427471 2.186180 6.879918 6.059544 6.239638 7.068695 8.852889 8.361006 8.552247 8.924537 4.124310 4.915588 6.261565 5.909979 6.700717 2.525883 8.071100 8.672256 0.000000 9.534828 7.007686 11.005638 9.455640 11.658803 10.689972 8.824852 7.322585 6.402624 4.920326 7.089276 4.124737 4.609595 8.117530 2.181589 2.735402 3.425706 8.977424 1.104549 7.954158 8.910469 11.355531 11.415396 9.711529 8.510977 11.978771 12.603528 11.231348 10.486472 9.170408 9.296946 7.109156 4.834234 5.548491 8.388164 2.537923 3.747046 9.844824 0.000000 8.975067 7.372741 10.450939 8.833542 10.921876 9.894794 8.512114 7.013051 6.364177 4.895769 7.345466 4.349570 4.364083 8.478490 2.178079 3.079338 3.104342 9.513964 1.107873 8.503401 9.533293 10.798996 11.003275 9.252870 7.821957 11.125073 11.909240 10.454833 9.529113 9.019209 9.020137 6.565181 5.176680 5.202463 8.665944 3.178039 3.229694 10.423567 1.780691 0.000000 9.235906 7.578116 10.674693 9.367112 11.349647 10.520188 8.570969 7.069399 6.393655 4.921293 7.336670 4.623416 4.111979 8.247388 2.181713 3.437405 2.719893 9.285043 1.104492 8.655633 9.481356 10.872248 11.210875 9.798609 8.459826 11.522758 12.365807 11.201245 10.218476 9.102248 8.884021 6.657660 5.577218 4.799973 8.287212 3.766895 2.508176 10.073260 1.787670 1.780988 0.000000 6.847478 2.086933 7.722579 6.465839 8.563990 7.861782 5.931800 5.587233 4.560542 5.080358 3.321907 4.597259 6.477049 3.856786 6.981574 5.692181 7.291568 3.428247 8.219553 1.096544 2.186273 8.448252 7.268412 5.702463 6.262152 9.511980 8.909786 7.915256 8.524957 5.153275 6.666181 6.514331 3.602433 7.072455 4.949764 5.727627 8.358622 4.352781 8.117437 8.719384 9.015681 0.000000 7.295678 3.425797 7.843647 7.322344 8.958171 8.683726 6.163674 6.221453 5.396333 6.254743 3.893294 6.197728 7.494090 3.438228 8.468329 7.375803 8.492054 2.194147 9.784553 2.181555 1.094501 8.363386 7.169614 6.518940 7.436666 9.912797 9.181867 8.833987 9.504039 5.208589 6.553717 7.292400 5.443122 7.814450 4.360666 7.604020 9.452491 2.545756 9.731424 10.450700 10.393998 2.525918 0.000000 0.3514148 0.1829497 0.1349565 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12535 LenP2D= 39298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.08D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -845.144199865953 -845.274472319848 -0.130272453895 -845.481682516198 -0.207210196350 -845.481096521184 0.000585995014 -845.494272266020 -0.013175744836 -845.495830918307 -0.001558652287 -845.495881233830 -0.000050315522 -845.495886995770 -0.000005761940 -845.495723821873 0.000163173897 -845.495724349890 -0.000000528017 -845.495724240378 0.000000109512 -845.495724536437 -0.000000296059 -845.495724547199 -0.000000010763 -845.495724548011 -0.000000000812 -845.495724548209 -0.000000000198 -845.495724548202 0.000000000007 -845.495724548 16 8.426734952839e+02 -5.119572880789e+03 1.854068511097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65378261e-02 -9.29488799e-01 3.35027643e-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 43 7 7 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 1 1 1 1 1 0.008465265 0.003388721 0.008415801 -0.005965662 -0.004938643 -0.017941411 -0.004902406 0.008882549 0.005084382 0.000721845 0.008544836 -0.011149486 -0.017693942 0.007021273 0.002354729 -0.001145388 0.008183074 -0.015512824 0.012735109 0.001840331 0.009065645 -0.003935135 0.004111110 0.003950260 -0.009695362 0.014596955 0.009888360 -0.035645442 -0.021540833 0.003716253 0.016004889 0.043006949 0.001664011 0.006094160 0.010774242 -0.021489933 0.017986896 -0.002272868 0.015400038 0.002073140 -0.022573678 0.016275762 0.014225965 0.002375033 -0.003116951 -0.004472411 0.003235627 -0.008514007 0.001455508 -0.003238411 0.010307031 0.001657795 -0.017671130 0.015160608 0.008718044 -0.000453296 -0.002473885 -0.007016897 0.004685815 -0.021870790 -0.003455818 -0.014329749 -0.001062606 0.000783708 -0.000333996 0.007581448 -0.003009175 -0.014655221 -0.000119284 0.002766089 -0.012708714 -0.003217099 0.007330907 -0.001912174 0.001762274 -0.002540171 0.003340021 0.002759079 -0.006682050 -0.001677132 -0.000123392 -0.000735291 -0.001109408 -0.006505359 0.001902721 0.003928961 -0.002503517 -0.001863403 -0.014728243 -0.004514809 -0.003610434 0.001753345 0.008247466 0.001014722 0.005711871 0.000059080 -0.006051948 -0.001811172 -0.001697863 -0.004218589 -0.002870385 0.004135550 0.002418253 0.004452806 0.004211971 0.003713696 0.002987478 -0.005145570 0.006304991 0.000122332 0.003372036 0.000261061 -0.005545827 0.004373954 0.002090750 0.002462255 -0.005661817 0.004469288 0.007576927 0.001271390 0.004950400 -0.000898457 0.004176967 -0.003203281 -0.001826374 -0.007589411 -0.002302398 -0.005886799 -0.003024084 0.043006949 0.009432792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.525947774938 -845.525981195610 -0.000033420672 -845.525981381848 -0.000000186238 -845.525981463044 -0.000000081196 -845.525981528389 -0.000000065345 -845.525981530456 -0.000000002067 -845.525981530576 -0.000000000121 -845.525981530598 -0.000000000022 -845.525981530607 -0.000000000009 -845.525981531 9 8.410690603683e+02 -5.034639505032e+03 1.812525574626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -13.999844 -13.980832 -9.950524 -9.939807 -9.928291 -9.920393 -9.919805 -9.918955 -9.912536 -9.910968 -9.905531 -9.905138 -9.904780 -9.898951 -9.893765 -9.892248 -9.889924 -9.888594 -9.886547 -9.885128 -9.885126 -0.867769 -0.840781 -0.771192 -0.738896 -0.734421 -0.704493 -0.691688 -0.666431 -0.659467 -0.645032 -0.623887 -0.593896 -0.574470 -0.567377 -0.534499 -0.522422 -0.512548 -0.503042 -0.492926 -0.459753 -0.451114 -0.433406 -0.432136 -0.425154 -0.413080 -0.402840 -0.397210 -0.388728 -0.385438 -0.370558 -0.364414 -0.362305 -0.358616 -0.355500 -0.348221 -0.342179 -0.332380 -0.329787 -0.320668 -0.312990 -0.306245 -0.303240 -0.295243 -0.293278 -0.285226 -0.282677 -0.270205 -0.262656 -0.251910 -0.226722 -0.212545 -0.202997 -0.187717 -0.158266 -0.070173 -0.057500 -0.036368 -0.024522 0.010012 0.075067 0.082906 0.087368 0.100666 0.101892 0.103976 0.105772 0.111490 0.116701 0.121779 0.122563 0.129174 0.134522 0.135862 0.140259 0.144234 0.155019 0.157170 0.164521 0.168110 0.172328 0.177605 0.180874 0.183033 0.186764 0.192243 0.195003 0.201977 0.209545 0.211878 0.217577 0.222944 0.227116 0.236394 0.238738 0.245680 0.251903 0.256247 0.261416 0.267544 0.269186 0.273260 0.276228 0.282470 0.284682 0.294569 0.304555 0.308451 0.310764 0.322032 0.325925 0.328169 0.338375 0.340449 0.347464 0.350861 0.355379 0.360751 0.364370 0.367865 0.371018 0.377065 0.380778 0.385196 0.390417 0.396126 0.399179 0.402294 0.405627 0.414872 0.416007 0.423816 0.430157 0.438255 0.440004 0.445785 0.450702 0.456826 0.460697 0.469726 0.482182 0.493505 0.493920 0.504704 0.520392 0.536970 0.543676 0.549382 0.564381 0.571181 0.580963 0.586759 0.600040 0.615955 0.628525 0.636065 0.645250 0.649255 0.669756 0.680215 0.704540 0.721565 0.728210 0.751998 0.769602 0.781527 0.808119 0.823622 0.844510 0.853481 0.881722 0.887636 0.892473 0.900088 0.910147 0.927437 0.938320 0.946544 0.956607 0.981425 0.983871 0.994201 1.002818 1.009249 1.025321 1.037005 1.048932 1.066556 1.081805 1.089409 1.098237 1.111113 1.120425 1.139459 1.152844 1.160462 1.180659 1.188119 1.203310 1.219350 1.225730 1.251487 1.270041 1.293979 1.299617 1.318393 1.383864 1.424577 1.431021 1.477457 1.509744 1.528194 1.583199 22.310464 22.418465 22.491332 22.515343 22.527329 22.589865 22.591191 22.596622 22.607946 22.614426 22.635231 22.644583 22.659806 22.687174 22.687865 22.726162 22.732820 22.760824 22.805919 31.542704 31.553271 22.045683 22.048810 15.954389 15.955512 15.955759 15.955351 15.957359 15.953750 15.954115 15.958432 15.958116 15.954468 15.956559 15.954489 15.954300 15.954846 15.954714 15.958291 15.958103 15.954935 15.955100 1.814810 1.679820 1.487253 1.525879 1.699522 1.478322 1.596068 1.576517 1.608339 1.450197 1.507818 1.591869 1.561963 1.560002 1.441774 1.501299 1.380006 1.421739 1.253706 1.138304 1.188805 1.317932 1.205895 1.028157 1.215127 1.269255 1.196064 1.255101 1.245184 1.225313 0.941986 1.245219 1.142905 1.141613 1.193462 1.300229 1.212212 1.180920 1.416885 1.342935 1.366202 1.113170 1.300203 1.357849 1.455078 1.344755 1.120672 1.291415 1.211812 1.235001 1.132920 1.888379 1.277611 1.645975 1.568655 1.463761 1.494197 1.361241 1.577586 1.591173 1.314765 1.176105 1.145710 1.225484 1.072287 1.232950 1.415160 1.202799 1.202994 1.318255 1.253418 1.186750 1.177165 1.138188 1.160692 1.199132 1.285481 1.220089 1.224638 1.414117 1.193374 1.163895 1.431819 1.218702 1.183571 1.386417 1.404797 1.172809 1.161623 1.304640 1.257190 1.537126 1.514786 1.411762 1.300173 1.281279 1.303761 1.356901 1.148693 1.252523 1.209050 1.537944 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0.18551 1.17444 0.81391 0.75098 0.56161 0.88731 0.92228 0.77091 0.04459 0.19453 0.22897 1.17436 0.81385 0.74957 0.46105 0.90761 0.87976 0.80726 -0.07871 -0.15396 0.18577 1.17437 0.81385 0.75143 0.47743 0.88102 0.82227 0.89010 -0.07665 0.10180 -0.13847 1.17442 0.81381 0.76157 0.49451 0.77834 0.91350 0.86273 0.21875 -0.01056 -0.01597 1.17439 0.81395 0.75275 0.56989 0.89569 0.82099 0.89540 0.06056 0.21750 0.18312 1.17439 0.81396 0.75114 0.55667 0.90260 0.80853 0.89830 0.11582 0.19711 0.18662 1.17439 0.81396 0.75483 0.53474 0.77776 0.90490 0.93131 0.21410 -0.00051 0.20231 1.17443 0.81405 0.75786 0.39355 0.87794 0.81056 0.88017 -0.08481 0.06991 -0.13644 1.17439 0.81402 0.74967 0.55555 0.90282 0.82008 0.88873 0.14666 0.17267 0.17131 1.17439 0.81404 0.74981 0.55315 0.89887 0.82300 0.89081 0.11540 0.23938 0.14577 1.17444 0.81413 0.75886 0.51746 0.76169 0.91646 0.91932 0.22950 0.08072 0.03466 1.17420 0.81432 0.72358 0.72877 0.87966 0.91980 0.93004 0.16542 0.22844 0.24845 1.17443 0.81416 0.76984 0.49622 0.77277 0.85871 0.94905 0.21358 0.14679 0.18321 1.17440 0.81417 0.75594 0.51264 0.78131 0.92503 0.90581 0.21046 0.14061 -0.04407 0.51739 0.25828 0.51284 0.31333 0.51195 0.30933 0.51664 0.24499 0.51628 0.25732 0.51531 0.27683 0.51488 0.27997 0.51584 0.25742 0.51046 0.27639 0.51114 0.28186 0.51257 0.22812 0.50945 0.19816 0.51715 0.24341 0.51459 0.23477 0.51664 0.25847 0.51676 0.25789 0.51510 0.24590 0.51017 0.26565 0.50699 0.25899 0.51041 0.26743 0.51691 0.24128 0.51355 0.25485 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 43 N N 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 H H H H H -0.095610 -0.049085 -0.374884 -0.338236 -0.436677 -0.449486 -0.428102 -0.349534 0.253441 0.302852 0.008912 -0.384240 -0.405151 -0.307791 0.442767 -0.395904 -0.404614 -0.207254 -0.812686 -0.378755 -0.176314 0.224328 0.173839 0.178718 0.238371 0.226397 0.207857 0.205154 0.226742 0.213151 0.207000 0.259311 0.292396 0.239432 0.250645 0.224896 0.225357 0.238998 0.224181 0.234019 0.222154 0.241809 0.231597 0.00000 -5.70489263e-01 -7.20818175e-01 3.38846300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4500 -1.8321 0.8613 2.4902 -114.8751 -113.4184 -120.5286 6.8220 -2.0408 1.3445 1.3989 2.8557 -4.2546 6.8220 -2.0408 1.3445 24.3264 -70.3662 18.4347 -12.4075 33.2002 -4.8946 3.7927 -12.2357 -4.4393 13.4204 -6704.9112 -3040.0435 -837.1025 180.6476 166.6979 205.5043 -145.5585 201.3596 -163.7332 -1723.2019 -1278.1690 -645.5500 -54.5237 82.2953 47.2988 0 -845.5259815 3.476E-9 7.749E-6 1.0400528,2.1231098,-3.1631626,5.0719617,-1.5172815,0.9995832 C01 [X(C19H22N2)] -0.5704893 -0.7208182 0.3388463 @ 0.000001899 -0.000018838 -0.000022263 0.000008334 -0.000001183 0.000005382 0.000005649 -0.000008004 -0.000001640 0.000006314 0.000013035 0.000007930 0.000006448 0.000017149 0.000006814 -0.000005959 -0.000014169 -0.000013687 -0.000017256 0.000010255 -0.000014411 -0.000002823 0.000012072 0.000017047 -0.000005242 -0.000016592 -0.000012727 0.000007113 0.000012841 0.000015762 0.000001918 0.000013191 -0.000011554 0.000006271 -0.000006016 -0.000007839 -0.000013987 -0.000006245 -0.000001088 0.000003244 -0.000010215 0.000009659 -0.000004610 0.000002750 0.000012733 -0.000011116 -0.000000944 -0.000007281 0.000010693 -0.000004869 0.000002560 -0.000002947 0.000001606 0.000002425 -0.000001859 0.000000381 0.000001838 0.000005611 0.000008586 0.000000096 -0.000001277 -0.000002966 0.000006322 0.000004811 0.000006838 -0.000001595 -0.000003769 0.000000686 0.000004540 -0.000005540 -0.000003756 0.000000062 -0.000002040 -0.000002965 -0.000008087 -0.000020601 0.000002983 -0.000010179 0.000005347 -0.000012465 -0.000011593 0.000002139 0.000012831 -0.000005819 0.000013049 -0.000004428 0.000009787 0.000000998 0.000003091 0.000002526 -0.000001221 0.000009294 0.000000379 0.000004764 -0.000004513 0.000004968 -0.000001584 -0.000004114 0.000001262 0.000002398 0.000001735 0.000000849 -0.000003882 -0.000000388 0.000001419 0.000003368 -0.000000429 0.000002580 -0.000001067 0.000000626 0.000000910 0.000000711 0.000000938 0.000003466 0.000004307 -0.000004507 0.000007533 0.000001886 -0.000004281 -0.000004802 -0.000002594 0.000005206 0.000002559 -0.000001973 -0.000001772 0.000000925 0.000004076 -0.000002437 0.000002231 256.2166999999999 AuxInfo=1/0/N:19,18,21,5,6,14,16,17,12,13,8,20,3,4,7,15,10,9,11,2,1/E:(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.2/rA:43NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s7;s8;s9;s2s9;s10;s10;s11;;s12s15;s13s15;s14;s15;s2;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000005588 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:19,18,21,5,6,14,16,17,12,13,8,20,3,4,7,15,10,9,11,2,1/E:(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.2/rA:43NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s7;s8;s9;s2s9;s10;s10;s11;;s12s15;s13s15;s14;s15;s2;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3282.inp" -scrdir="/scratch/" chk=000005588-Freq.chk nprocshared=8 mem=21GB #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 000005588 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 14 14 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 1 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 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 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 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| 0.000225 0.000054 0.108487 0.026443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.793228e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.5188605186 254 592 254 75 75 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 43 43 43 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 0 256.2166999999999 AuxInfo=1/0/N:19,18,21,5,6,14,16,17,12,13,8,20,3,4,7,15,10,9,11,2,1/E:(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.2/rA:43NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s7;s8;s9;s2s9;s10;s10;s11;;s12s15;s13s15;s14;s15;s2;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.151235 0.000000 1.485618 6.224629 0.000000 1.487140 4.973307 2.356260 0.000000 2.391742 7.161446 1.553406 2.466143 0.000000 2.378531 6.487155 2.472884 1.548412 1.568486 0.000000 1.479201 4.134056 2.493838 2.501731 3.763106 3.758504 0.000000 2.462001 3.556920 3.812108 3.057041 4.841733 4.453144 1.513883 0.000000 3.682967 2.473840 5.002199 3.968829 6.020946 5.473292 2.599594 1.370705 0.000000 4.843388 3.132776 6.258457 4.999459 7.138863 6.425679 3.944561 2.487511 1.500595 0.000000 4.325849 1.374865 5.408322 4.524218 6.527306 6.065272 3.088751 2.501058 1.503316 2.589086 0.000000 5.918097 3.034137 7.338229 5.789245 8.109148 7.213249 5.089043 3.717521 2.561518 1.422196 3.110307 0.000000 5.268804 4.523803 6.670802 5.636840 7.532295 6.918227 4.476529 2.996284 2.532024 1.423824 3.797692 2.435302 0.000000 4.644684 2.438923 5.438729 5.153383 6.763092 6.617751 3.237503 3.133118 2.537427 3.693454 1.422907 4.360287 4.652363 0.000000 7.394929 5.468473 8.859174 7.418933 9.551843 8.669783 6.697185 5.185819 4.381823 2.881619 5.298217 2.469689 2.463898 6.351349 0.000000 7.089544 4.364872 8.546425 6.941774 9.242056 8.280596 6.340129 4.890605 3.851717 2.462797 4.486411 1.410742 2.805538 5.663228 1.418362 0.000000 6.560214 5.503958 7.983395 6.816335 8.742410 8.026118 5.863132 4.371828 3.835194 2.468791 4.988297 2.815194 1.409974 5.892431 1.418611 2.426423 0.000000 5.704696 2.836780 6.301664 6.089824 7.605846 7.504055 4.386014 4.477252 3.829047 4.888873 2.450506 5.289666 5.937996 1.411194 7.396494 6.562579 7.095581 0.000000 8.813795 6.870265 10.282705 8.794976 10.903795 9.970624 8.180459 6.666641 5.900346 4.400336 6.786848 3.863468 3.858866 7.823289 1.518937 2.560090 2.559287 8.819414 0.000000 6.070512 1.363511 6.943287 5.887571 7.916550 7.342780 5.026874 4.721597 3.722392 4.422007 2.350965 4.212562 5.782247 2.760906 6.609235 5.439039 6.726039 2.423538 7.946660 0.000000 6.355521 2.448259 7.018296 6.423831 8.156367 7.843255 5.180396 5.146205 4.302873 5.196723 2.799604 5.236211 6.433331 2.432849 7.519324 6.473020 7.472990 1.413330 8.883797 1.413078 0.000000 2.141809 6.863085 1.105158 3.327227 2.232893 3.387624 2.851955 4.152250 5.413452 6.633743 5.885256 7.835184 6.864008 5.740855 9.180867 9.002307 8.174854 6.644635 10.586624 7.586793 7.533495 0.000000 2.164645 5.991216 1.121339 2.770370 2.203655 3.042094 2.718975 4.173590 5.176959 6.561899 5.264165 7.556452 7.151939 5.131119 9.304280 8.851900 8.511033 5.774720 10.773000 6.507440 6.445338 1.799434 0.000000 2.163047 4.468771 2.749610 1.120996 2.988351 2.206291 2.737320 3.402835 4.040144 5.196788 4.218559 5.830913 6.065571 4.799066 7.744643 7.079487 7.273940 5.523381 9.157095 5.192180 5.704157 3.806155 2.699589 0.000000 2.142989 4.675736 3.330967 1.103338 3.407711 2.232260 2.845564 2.814700 3.556395 4.319501 4.328220 5.005055 4.940303 5.217785 6.520328 6.057739 6.005418 6.246448 7.845759 5.748524 6.484072 4.186302 3.817393 1.794974 0.000000 2.961167 7.993907 2.200429 3.235644 1.103258 2.209229 4.353808 5.323288 6.596525 7.605596 7.269272 8.651047 7.808689 7.502963 9.859664 9.697381 8.956989 8.438493 11.151940 8.830656 9.073321 2.414448 3.056789 3.956923 4.001949 0.000000 3.294878 7.705039 2.206614 3.216633 1.104089 2.234079 4.534763 5.728381 6.833377 8.027315 7.160142 8.938879 8.516831 7.305369 10.514582 10.120569 9.751273 7.988088 11.885802 8.314321 8.477684 2.830823 2.374656 3.426522 4.223831 1.781935 0.000000 3.311904 6.782950 3.275992 2.206207 2.237431 1.103932 4.571215 5.259295 6.128630 7.077599 6.560658 7.707664 7.702105 7.154699 9.291632 8.781442 8.776681 7.900761 10.573000 7.524435 8.075737 4.258717 3.562209 2.407775 2.796991 2.947141 2.410769 0.000000 2.889049 7.036853 3.185954 2.189369 2.208009 1.103240 4.288646 4.723934 5.778875 6.524696 6.590682 7.315554 6.840067 7.252442 8.495779 8.243523 7.826412 8.253563 9.702519 8.016601 8.610023 3.900733 3.964349 3.074249 2.426651 2.335178 2.985779 1.783516 0.000000 2.162777 3.586790 2.832859 2.783064 4.108669 4.093534 1.119055 2.181633 2.777788 4.261965 2.686109 5.216216 5.061033 2.659188 7.125603 6.568476 6.447712 3.569306 8.637792 4.250420 4.287847 3.344987 2.598672 2.545444 3.241760 4.894162 4.663293 4.696584 4.825902 0.000000 2.093703 4.878039 2.653297 3.421770 4.103020 4.453380 1.111326 2.154281 3.218628 4.487160 3.669732 5.751071 4.786638 3.446462 7.157527 6.945915 6.175600 4.579052 8.619149 5.680029 5.606120 2.563021 2.898769 3.719086 3.840965 4.528730 4.850836 5.341389 4.937879 1.789231 0.000000 2.625486 4.462873 4.023012 3.224753 4.852907 4.407861 2.192025 1.099045 2.124466 2.662952 3.491452 3.944357 2.701719 4.175300 4.931837 4.893294 3.966643 5.546104 6.325269 5.705535 6.209840 4.262630 4.637927 3.870855 2.805297 5.130864 5.855555 5.312506 4.420436 3.108376 2.646257 0.000000 6.008907 2.299391 7.361506 5.715641 8.109568 7.167390 5.179778 4.000144 2.766603 2.169657 2.835082 1.093703 3.424843 4.146539 3.459769 2.181524 3.908865 4.856862 4.740396 3.369133 4.546748 7.966391 7.438503 5.553654 4.995921 8.768663 8.840113 7.530231 7.392956 5.085377 5.944726 4.440352 0.000000 4.853959 5.035868 6.163549 5.481104 7.092863 6.676535 4.077922 2.749119 2.733185 2.181976 4.062725 3.431839 1.096176 4.670715 3.449021 3.901044 2.169375 6.034824 4.727764 6.264808 6.740180 6.201337 6.719116 6.021485 4.926656 7.270405 8.104973 7.566179 6.583975 4.818912 4.174383 2.289212 4.334343 0.000000 4.437098 3.417944 5.146735 5.243533 6.580659 6.630235 2.965401 2.984687 2.739629 3.893831 2.180035 4.829994 4.554447 1.094313 6.526964 6.061149 5.846989 2.184786 7.992013 3.854397 3.433847 5.244667 4.936125 5.069278 5.382084 7.206499 7.176106 7.297757 7.215014 2.639360 2.828335 3.923566 4.836731 4.325914 0.000000 7.953382 4.762051 9.400783 7.667811 10.040110 8.991694 7.230086 5.829485 4.727739 3.449222 5.152506 2.168328 3.902963 6.349955 2.176762 1.097477 3.424390 7.089614 2.764074 5.676746 6.799263 9.924158 9.650955 7.713317 6.760959 10.543213 10.874837 9.393535 8.969034 7.359997 7.896171 5.890647 2.502333 4.998428 6.868391 0.000000 7.099281 6.537089 8.473421 7.470289 9.211843 8.577461 6.471260 5.040123 4.702154 3.455724 5.916124 3.912324 2.170715 6.705769 2.178382 3.425021 1.097312 7.947022 2.765315 7.755213 8.429010 8.551390 9.088468 8.035134 6.684790 9.306170 10.259940 9.394101 8.284231 7.165939 6.653276 4.478620 5.006004 2.486852 6.520706 4.337427 0.000000 6.259387 3.932085 6.664872 6.796605 8.046085 8.133928 4.936211 5.213109 4.714897 5.795268 3.447206 6.283227 6.722155 2.180094 8.275292 7.520965 7.891832 1.095355 9.682941 3.427471 2.186180 6.879917 6.059544 6.239638 7.068695 8.852889 8.361006 8.552247 8.924537 4.124310 4.915588 6.261566 5.909979 6.700717 2.525884 8.071101 8.672257 0.000000 9.534828 7.007687 11.005639 9.455640 11.658803 10.689972 8.824852 7.322585 6.402624 4.920326 7.089276 4.124736 4.609596 8.117531 2.181588 2.735402 3.425706 8.977425 1.104549 7.954158 8.910470 11.355531 11.415396 9.711529 8.510977 11.978771 12.603528 11.231348 10.486472 9.170408 9.296947 7.109156 4.834235 5.548491 8.388165 2.537924 3.747046 9.844825 0.000000 8.975066 7.372741 10.450939 8.833541 10.921875 9.894794 8.512114 7.013051 6.364176 4.895768 7.345465 4.349569 4.364083 8.478490 2.178078 3.079338 3.104342 9.513964 1.107873 8.503400 9.533293 10.798995 11.003275 9.252870 7.821957 11.125073 11.909240 10.454832 9.529113 9.019208 9.020137 6.565180 5.176679 5.202462 8.665944 3.178038 3.229694 10.423567 1.780691 0.000000 9.235906 7.578116 10.674693 9.367112 11.349647 10.520188 8.570969 7.069400 6.393655 4.921293 7.336670 4.623416 4.111980 8.247388 2.181713 3.437406 2.719893 9.285044 1.104493 8.655633 9.481356 10.872248 11.210875 9.798609 8.459826 11.522758 12.365808 11.201245 10.218477 9.102248 8.884021 6.657660 5.577219 4.799973 8.287212 3.766895 2.508177 10.073260 1.787670 1.780989 0.000000 6.847477 2.086933 7.722579 6.465839 8.563990 7.861782 5.931799 5.587233 4.560542 5.080358 3.321907 4.597260 6.477049 3.856787 6.981575 5.692180 7.291567 3.428247 8.219552 1.096543 2.186274 8.448251 7.268411 5.702463 6.262152 9.511979 8.909786 7.915255 8.524957 5.153275 6.666181 6.514331 3.602432 7.072455 4.949764 5.727627 8.358622 4.352781 8.117437 8.719383 9.015681 0.000000 7.295677 3.425797 7.843646 7.322343 8.958170 8.683725 6.163673 6.221453 5.396333 6.254743 3.893293 6.197728 7.494090 3.438228 8.468329 7.375803 8.492053 2.194147 9.784553 2.181555 1.094500 8.363385 7.169613 6.518939 7.436666 9.912797 9.181866 8.833986 9.504038 5.208588 6.553716 7.292400 5.443121 7.814450 4.360665 7.604021 9.452491 2.545756 9.731425 10.450700 10.393998 2.525918 0.000000 C19H22N2 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 0 256.2166999999999 AuxInfo=1/0/N:19,18,21,5,6,14,16,17,12,13,8,20,3,4,7,15,10,9,11,2,1/E:(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.2/rA:43NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s7;s8;s9;s2s9;s10;s10;s11;;s12s15;s13s15;s14;s15;s2;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3514148 0.1829497 0.1349565 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= 14535 NPrTT= 73660 LenC2= 12535 LenP2D= 39298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.08D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -845.214769185524 -845.329861798924 -0.115092613400 -845.505748725556 -0.175886926633 -845.505134996783 0.000613728773 -845.524112012115 -0.018977015332 -845.525740283319 -0.001628271204 -845.525794829870 -0.000054546550 -845.525801082320 -0.000006252450 -845.525885697810 -0.000084615491 -845.525885741291 -0.000000043481 -845.525885998225 -0.000000256933 -845.525886158956 -0.000000160731 -845.525886172522 -0.000000013566 -845.525886173005 -0.000000000483 -845.525886173052 -0.000000000047 -845.525886173070 -0.000000000018 -845.525886173 16 8.410695661237e+02 -5.034640258620e+03 1.812525945805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917029. IVT= 216164 IEndB= 216164 NGot= 2818572288 MDV= 2293945820 LenX= 2293945820 LenY= 2293880863 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713503. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 4.37D+02 1.09D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.04D+02 2.07D+00. 129 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 3.58D-01 4.13D-02. 129 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 9.39D-05 8.46D-04. 72 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.39D-08 1.26D-05. 4 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.76D-12 8.53D-08. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 9.31D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 595 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.920 -21.387 231.418 27.212 17.786 174.950 411.890 -34.377 406.990 82.793 62.769 357.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2839S 2017-04-14T02:53:15.000+02:00 -13.99984 -13.98084 -9.95051 -9.93980 -9.92828 -9.92039 -9.91980 -9.91895 -9.91251 -9.91096 -9.90553 -9.90513 -9.90478 -9.89894 -9.89376 -9.89225 -9.88992 -9.88858 -9.88654 -9.88513 -9.88513 -0.86776 -0.84077 -0.77119 -0.73889 -0.73442 -0.70449 -0.69169 -0.66643 -0.65947 -0.64503 -0.62389 -0.59389 -0.57447 -0.56738 -0.53450 -0.52242 -0.51254 -0.50304 -0.49292 -0.45975 -0.45111 -0.43340 -0.43213 -0.42515 -0.41307 -0.40284 -0.39721 -0.38873 -0.38544 -0.37056 -0.36441 -0.36230 -0.35861 -0.35550 -0.34822 -0.34218 -0.33238 -0.32979 -0.32066 -0.31299 -0.30624 -0.30324 -0.29524 -0.29328 -0.28522 -0.28268 -0.27020 -0.26266 -0.25191 -0.22672 -0.21255 -0.20299 -0.18771 -0.15827 -0.07017 -0.05750 -0.03637 -0.02452 0.01001 0.07507 0.08292 0.08740 0.10067 0.10190 0.10399 0.10578 0.11150 0.11671 0.12178 0.12257 0.12918 0.13454 0.13588 0.14028 0.14424 0.15502 0.15718 0.16452 0.16812 0.17234 0.17761 0.18088 0.18304 0.18678 0.19226 0.19501 0.20199 0.20956 0.21189 0.21758 0.22299 0.22712 0.23640 0.23874 0.24569 0.25194 0.25625 0.26145 0.26755 0.26919 0.27330 0.27626 0.28250 0.28471 0.29459 0.30458 0.30844 0.31076 0.32206 0.32595 0.32820 0.33841 0.34046 0.34748 0.35088 0.35538 0.36075 0.36439 0.36798 0.37102 0.37707 0.38080 0.38523 0.39044 0.39614 0.39922 0.40229 0.40561 0.41488 0.41601 0.42384 0.43017 0.43825 0.44002 0.44579 0.45071 0.45683 0.46072 0.46974 0.48218 0.49350 0.49393 0.50471 0.52043 0.53707 0.54370 0.54942 0.56439 0.57121 0.58099 0.58678 0.60007 0.61598 0.62852 0.63609 0.64525 0.64928 0.66973 0.68021 0.70456 0.72157 0.72829 0.75200 0.76960 0.78154 0.80814 0.82370 0.84453 0.85350 0.88173 0.88765 0.89251 0.90010 0.91017 0.92746 0.93834 0.94656 0.95661 0.98145 0.98389 0.99420 1.00282 1.00926 1.02535 1.03702 1.04893 1.06657 1.08188 1.08942 1.09825 1.11111 1.12043 1.13947 1.15285 1.16047 1.18066 1.18813 1.20337 1.21937 1.22573 1.25149 1.27005 1.29399 1.29963 1.31839 1.38389 1.42457 1.43105 1.47751 1.50975 1.52821 1.58319 22.31047 22.41847 22.49134 22.51535 22.52734 22.58987 22.59119 22.59663 22.60795 22.61443 22.63524 22.64459 22.65981 22.68718 22.68787 22.72616 22.73283 22.76084 22.80592 31.54271 31.55327 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 43 N N 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 H H H H H -0.095631 -0.049330 -0.374762 -0.338219 -0.436632 -0.449460 -0.428146 -0.349615 0.253630 0.302674 0.009408 -0.384113 -0.405157 -0.308017 0.442759 -0.395947 -0.404590 -0.207254 -0.812673 -0.378693 -0.176361 0.224302 0.173810 0.178680 0.238375 0.226365 0.207827 0.205136 0.226731 0.213142 0.206984 0.259345 0.292395 0.239420 0.250631 0.224924 0.225345 0.238996 0.224181 0.234017 0.222157 0.241793 0.231572 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 N N C C C C C C C C C C C C C C C C C C C -0.095631 -0.049330 0.023351 0.078836 -0.002440 -0.017593 -0.008019 -0.090270 0.253630 0.302674 0.009408 -0.091718 -0.165737 -0.057386 0.442759 -0.171023 -0.179244 0.031742 -0.132318 -0.136900 0.055211 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