Gaussian 09 GINC-KIMIK2063 CBGUSER 000283553 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:11,20,10,19,8,6,4,5,7,15,16,13,14,9,17,12,18,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s10;s3;s12;s12;s13;s14;s15s16;s1s2s17;s1;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s11;s13;s14;s15;s16;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29711.inp" -scrdir="/scratch/" chk=000283553.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 000283553 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R47 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 19 20 20 20 18 19 18 9 12 35 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 31 32 11 33 34 36 37 38 13 14 15 39 16 40 17 41 17 42 18 20 43 44 45 46 47 1.3827 1.4683 1.2148 1.484 1.3849 1.0128 1.5347 1.5347 1.1074 1.1074 1.5344 1.1079 1.1079 1.5345 1.1073 1.1073 1.5352 1.1084 1.1085 1.5353 1.107 1.107 1.1155 1.1155 1.527 1.1077 1.1077 1.0959 1.0959 1.0959 1.4202 1.4252 1.3866 1.0844 1.3845 1.0851 1.4087 1.0953 1.409 1.0948 1.4654 1.5142 1.1036 1.1036 1.096 1.0985 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 18 9 9 12 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 3 3 3 7 7 31 8 8 8 11 11 33 10 10 10 36 36 37 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 2 1 1 1 20 20 43 19 19 19 45 45 46 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 19 12 35 35 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 11 33 34 33 34 34 36 37 38 37 38 38 13 14 14 15 39 39 16 40 40 17 41 41 17 42 42 16 18 18 2 17 17 20 43 44 43 44 44 45 46 47 46 47 47 116.3407 123.0714 117.3009 119.6277 111.3323 109.9834 109.9813 109.7958 109.7959 105.804 111.2561 109.7548 109.7573 110.0276 110.0271 105.8771 111.3821 109.9359 109.9351 109.8245 109.8243 105.7874 110.6181 109.7392 109.7404 110.2939 110.2907 106.0579 111.4604 110.0078 110.0077 109.743 109.7438 105.7183 110.3105 109.4271 109.4227 110.3116 110.3067 106.9973 111.6894 109.8836 109.8825 109.6929 109.6937 105.8304 111.1707 111.6508 111.6495 107.3782 107.3793 107.3784 122.1495 118.1956 119.6549 119.5664 120.7754 119.6582 119.7196 120.2629 120.0175 120.8547 120.2515 118.8938 120.6721 120.3671 118.9609 119.5323 118.5638 121.9039 120.1837 111.1475 128.6687 103.9203 107.6982 107.6986 113.6349 113.635 109.7623 111.2087 111.3057 111.3058 108.0708 108.0709 106.6863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 19 19 18 18 18 12 12 12 35 35 35 9 9 35 35 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34 3 3 14 14 3 3 13 13 12 12 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 16 16 1 1 1 43 43 43 44 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 19 19 19 9 9 9 9 9 9 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 2 17 20 43 44 7 31 32 7 31 32 13 14 13 14 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 3 31 32 3 31 32 3 31 32 11 33 34 11 33 34 11 33 34 36 37 38 36 37 38 36 37 38 15 39 15 39 16 40 16 40 17 41 17 41 17 42 17 42 16 18 16 18 15 18 15 18 1 2 1 2 45 46 47 45 46 47 45 46 47 -0.0022 -179.9986 -179.9968 59.1628 -59.1562 179.8095 -58.6553 58.2834 -0.277 121.2582 -121.8031 -0.0291 179.9789 -179.9407 0.0673 179.9686 -58.0155 57.9516 58.0382 -179.9459 -63.9787 -58.1025 63.9134 179.8806 179.9974 -58.0352 58.0308 -57.9636 64.0038 -179.9302 57.961 179.9284 -64.0055 179.989 -58.0929 58.0741 58.1314 -179.9504 -63.7835 -58.1507 63.7674 179.9344 179.9893 58.023 -58.0435 57.9574 -64.009 179.9246 -57.98 -179.9463 63.9873 -179.9625 59.0287 -58.9624 58.4459 -62.563 179.446 -58.3714 -179.3803 62.6287 179.9595 57.9883 -58.069 -57.9212 -179.8924 64.0503 57.8398 -64.1314 179.8113 179.9399 60.0496 -60.1692 -57.9792 -177.8695 61.9117 57.8598 -62.0305 177.7507 -179.9848 0.0158 0.0072 -179.9922 179.9857 -0.0109 -0.0066 179.9969 -0.0037 179.9978 179.9957 -0.0028 0.0025 -179.998 179.9991 -0.0014 -0.0003 -179.9996 179.9982 -0.0011 0.001 -179.9998 -179.9986 0.0007 179.9936 -0.0024 -0.0057 179.9983 -179.9985 59.4392 -59.436 -63.2329 176.2048 57.3296 63.2354 -57.327 -176.2022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 282 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 10624 LenP2D= 32946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.46D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00300 0.00307 0.00307 0.00310 0.00311 0.00409 0.00578 0.00580 0.00788 0.01108 0.01224 0.01443 0.01732 0.01807 0.01882 0.01891 0.01921 0.01991 0.02010 0.02076 0.02098 0.02151 0.02163 0.03415 0.03418 0.03429 0.03452 0.03480 0.03510 0.04236 0.04770 0.04774 0.04779 0.04789 0.04810 0.04830 0.05366 0.05402 0.05487 0.05548 0.05629 0.05783 0.05804 0.08233 0.08368 0.08400 0.08403 0.08421 0.08423 0.08870 0.11068 0.12165 0.12235 0.12252 0.12261 0.12273 0.12275 0.12635 0.13500 0.15351 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16036 0.16140 0.21430 0.21903 0.21908 0.21909 0.21911 0.21914 0.21928 0.21981 0.22090 0.22884 0.22936 0.23607 0.24127 0.25000 0.25021 0.25895 0.26745 0.28677 0.28947 0.28996 0.29010 0.29094 0.29597 0.30667 0.31272 0.31910 0.32021 0.32377 0.32764 0.32776 0.32827 0.32834 0.32848 0.32861 0.32882 0.32887 0.32891 0.32911 0.32920 0.33096 0.33283 0.33332 0.33850 0.33942 0.34135 0.34138 0.34171 0.34194 0.34232 0.34311 0.35203 0.35390 0.35474 0.37689 0.39539 0.40637 0.43360 0.43766 0.45518 0.45885 0.48187 0.49121 0.49550 0.81661 RFO step: Lambda=-1.34832737D-06. 1 2 0.00081293 0.00000048 0.00000019 0.00000008 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 R47 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 A81 A82 A83 A84 A85 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 D114 D115 2.66267 2.81440 2.38136 2.77407 2.62167 1.92788 2.91981 2.91997 2.09791 2.09790 2.91869 2.09705 2.09705 2.92023 2.09811 2.09811 2.91160 2.09709 2.09702 2.92111 2.09827 2.09827 2.09985 2.09976 2.91751 2.09629 2.09628 2.08935 2.09114 2.09114 2.70360 2.70670 2.65151 2.06727 2.64549 2.07431 2.68413 2.07022 2.69080 2.06682 2.79392 2.88426 2.08911 2.08912 2.08908 2.08583 2.08585 2.01407 2.17386 2.04895 2.06037 1.97525 1.90800 1.90803 1.90672 1.90674 1.85526 1.97169 1.90638 1.90636 1.90947 1.90946 1.85695 1.97707 1.90772 1.90773 1.90652 1.90653 1.85424 1.96394 1.90763 1.90778 1.90754 1.90759 1.86683 1.97689 1.90858 1.90860 1.90587 1.90589 1.85398 1.93358 1.92197 1.92169 1.90982 1.90988 1.86564 1.97200 1.90510 1.90510 1.91185 1.91184 1.85422 1.94629 1.93732 1.93733 1.88109 1.88110 1.87791 2.12350 2.09271 2.06697 2.09769 2.09839 2.08710 2.10902 2.08137 2.09280 2.11644 2.10307 2.06367 2.10549 2.10083 2.07687 2.07076 2.07020 2.14223 2.12809 1.95860 2.19649 1.86412 1.89562 1.89557 1.96243 1.96240 1.88187 1.91757 1.93532 1.93540 1.89130 1.89128 1.89178 -0.00016 3.14154 -3.14070 1.02197 -1.02026 3.14077 -1.02722 1.02569 -0.00281 2.11238 -2.11789 -0.00055 3.14113 -3.14014 0.00154 3.14143 -1.01237 1.01206 1.01198 3.14137 -1.11739 -1.01227 1.11712 3.14155 -3.14148 -1.01125 1.01145 -1.01131 1.11892 -3.14157 1.01150 -3.14146 -1.11876 -3.14142 -1.01880 1.01899 1.01412 3.13673 -1.10866 -1.01379 1.10882 -3.13657 3.14150 1.01161 -1.01175 1.01060 -1.11929 3.14053 -1.01075 -3.14065 1.11918 3.14074 1.01840 -1.02041 1.01808 -1.10427 3.14011 -1.01956 3.14128 1.10248 -3.14159 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0.00002 -0.00019 -0.00017 -0.00005 -0.00026 0.00000 0.00012 -0.00009 0.00005 0.00013 -0.00005 0.00014 0.00022 0.00004 -0.00007 0.00002 -0.00016 -0.00005 -0.00026 0.00014 -0.00011 -0.00032 0.00008 -0.00002 -0.00023 0.00017 -0.00002 -0.00008 0.00005 -0.00012 -0.00018 -0.00005 0.00009 0.00003 0.00016 -0.00020 -0.00055 0.00023 -0.00030 -0.00065 0.00013 -0.00009 -0.00044 0.00034 0.00010 0.00011 0.00008 0.00018 0.00019 0.00016 0.00002 0.00003 0.00000 0.00020 0.00012 0.00027 0.00023 0.00015 0.00030 0.00017 0.00009 0.00024 -0.00010 -0.00010 0.00001 0.00001 0.00010 0.00006 -0.00002 -0.00005 -0.00002 0.00003 -0.00002 0.00003 0.00003 -0.00002 0.00006 0.00002 0.00003 0.00004 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00035 -0.00042 0.00036 -0.00042 -0.00001 0.00026 -0.00028 -0.00052 -0.00025 -0.00079 0.00045 0.00072 0.00018 2.66203 2.81439 2.38233 2.77346 2.62177 1.92785 2.92006 2.92015 2.09781 2.09780 2.91856 2.09698 2.09698 2.92038 2.09801 2.09801 2.91194 2.09703 2.09697 2.92121 2.09816 2.09816 2.10005 2.09998 2.91783 2.09620 2.09619 2.08916 2.09094 2.09093 2.70378 2.70656 2.65125 2.06719 2.64572 2.07417 2.68431 2.07017 2.69085 2.06674 2.79254 2.88399 2.08905 2.08905 2.08916 2.08563 2.08565 2.01492 2.17411 2.04895 2.06012 1.97540 1.90801 1.90804 1.90669 1.90673 1.85511 1.97170 1.90636 1.90634 1.90957 1.90954 1.85679 1.97730 1.90771 1.90772 1.90647 1.90649 1.85410 1.96380 1.90793 1.90807 1.90729 1.90735 1.86689 1.97708 1.90857 1.90858 1.90582 1.90584 1.85389 1.93371 1.92238 1.92217 1.90945 1.90950 1.86534 1.97202 1.90513 1.90513 1.91180 1.91180 1.85422 1.94643 1.93719 1.93720 1.88115 1.88115 1.87792 2.12337 2.09289 2.06693 2.09789 2.09792 2.08737 2.10884 2.08148 2.09287 2.11641 2.10362 2.06315 2.10574 2.10076 2.07669 2.07055 2.07094 2.14170 2.12809 1.95910 2.19600 1.86383 1.89515 1.89514 1.96287 1.96285 1.88210 1.91716 1.93549 1.93558 1.89121 1.89118 1.89203 0.00020 3.14116 -3.14052 1.02207 -1.01995 3.14107 -1.02703 1.02606 -0.00236 2.11273 -2.11736 -0.00057 3.14100 -3.14032 0.00125 3.14132 -1.01235 1.01187 1.01181 3.14132 -1.11765 -1.01227 1.11724 3.14146 -3.14143 -1.01112 1.01140 -1.01117 1.11914 -3.14153 1.01143 -3.14144 -1.11892 -3.14147 -1.01907 1.01913 1.01401 3.13641 -1.10858 -1.01381 1.10859 -3.13640 3.14148 1.01153 -1.01171 1.01048 -1.11948 3.14048 -1.01066 -3.14062 1.11933 3.14054 1.01785 -1.02017 1.01778 -1.10492 3.14025 -1.01965 3.14084 1.10282 -3.14149 1.00999 -1.00980 -1.01001 3.14148 1.12169 1.01017 -1.12153 -3.14133 3.14157 1.04377 -1.04381 -1.01366 -3.11146 1.08415 1.01362 -1.08418 3.11143 3.14155 0.00001 -0.00002 -3.14156 -3.14152 0.00003 0.00005 -3.14158 -0.00003 3.14159 3.14151 -0.00006 -0.00003 3.14154 -3.14159 -0.00001 0.00004 3.14158 -3.14157 -0.00003 -0.00001 -3.14155 -3.14159 0.00006 -3.14125 -0.00032 0.00029 3.14122 3.14140 1.05139 -1.05175 -1.06465 3.12852 1.02539 1.06430 -1.02572 -3.12885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000547 0.000056 0.003747 0.000813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.297722e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 19 20 20 20 18 19 18 9 12 35 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 31 32 11 33 34 36 37 38 13 14 15 39 16 40 17 41 17 42 18 20 43 44 45 46 47 1.409 1.4893 1.2602 1.468 1.3873 1.0202 1.5451 1.5452 1.1102 1.1102 1.5445 1.1097 1.1097 1.5453 1.1103 1.1103 1.5408 1.1097 1.1097 1.5458 1.1104 1.1104 1.1112 1.1111 1.5439 1.1093 1.1093 1.1056 1.1066 1.1066 1.4307 1.4323 1.4031 1.094 1.3999 1.0977 1.4204 1.0955 1.4239 1.0937 1.4785 1.5263 1.1055 1.1055 1.1055 1.1038 1.1038 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-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 A81 A82 A83 A84 A85 18 9 9 12 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 3 3 3 7 7 31 8 8 8 11 11 33 10 10 10 36 36 37 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 2 1 1 1 20 20 43 19 19 19 45 45 46 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 19 12 35 35 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 11 33 34 33 34 34 36 37 38 37 38 38 13 14 14 15 39 39 16 40 40 17 41 41 17 42 42 16 18 18 2 17 17 20 43 44 43 44 44 45 46 47 46 47 47 115.3979 124.5532 117.396 118.0507 113.1733 109.3206 109.3219 109.2469 109.2481 106.2987 112.9696 109.2274 109.2266 109.4047 109.4042 106.3952 113.2779 109.3044 109.3051 109.2354 109.2364 106.2399 112.5254 109.2994 109.3078 109.294 109.2967 106.9616 113.2676 109.3536 109.3546 109.1983 109.1992 106.2254 110.7857 110.1205 110.1046 109.4246 109.4281 106.8932 112.987 109.1543 109.1541 109.5408 109.5406 106.2391 111.514 111.0001 111.001 107.7787 107.7791 107.5962 121.6677 119.9035 118.4288 120.1889 120.2291 119.582 120.8381 119.2535 119.9084 121.263 120.4971 118.2398 120.6357 120.3685 118.9958 118.6456 118.6137 122.7407 121.9305 112.2196 125.8499 106.8064 108.6108 108.6083 112.4392 112.437 107.823 109.8688 110.8854 110.8903 108.3637 108.3621 108.391 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D114 19 19 18 18 18 12 12 12 35 35 35 9 9 35 35 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34 3 3 14 14 3 3 13 13 12 12 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 16 16 1 1 1 43 43 43 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 18 18 19 19 19 9 9 9 9 9 9 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 2 17 20 43 44 7 31 32 7 31 32 13 14 13 14 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 3 31 32 3 31 32 3 31 32 11 33 34 11 33 34 11 33 34 36 37 38 36 37 38 36 37 38 15 39 15 39 16 40 16 40 17 41 17 41 17 42 17 42 16 18 16 18 15 18 15 18 1 2 1 2 45 46 47 45 46 47 45 46 -0.0091 179.9969 -179.9488 58.5548 -58.4563 179.9531 -58.8554 58.7679 -0.1609 121.0306 -121.3461 -0.0317 179.9736 -179.917 0.0883 179.9906 -58.0044 57.9867 57.9823 179.9873 -64.0215 -57.9987 64.0064 179.9975 -179.9934 -57.9403 57.9517 -57.944 64.1091 -179.9988 57.9545 -179.9924 -64.1003 -179.99 -58.3732 58.3839 58.1046 179.7214 -63.5215 -58.0859 63.5309 -179.7121 179.9949 57.9607 -57.9692 57.9033 -64.1309 179.9392 -57.9119 -179.946 64.124 179.9513 58.3499 -58.4649 58.3314 -63.2699 179.9152 -58.4163 179.9824 63.1675 -179.9999 57.8616 -57.862 -57.8792 179.9824 64.2588 57.8774 -64.261 -179.9846 179.9873 59.7968 -59.8211 -58.0912 -178.2817 62.1004 58.0663 -62.1243 178.2578 180.0035 0.0068 -0.0018 -179.9985 -180.0014 -0.0015 0.0038 -179.9964 -0.0003 179.9983 179.9964 -0.005 -0.0037 179.9982 -180.0035 -0.0017 0.0005 179.9974 -179.9981 -0.0012 0.0015 -179.9953 -180.0004 0.0029 -180.0006 0.0058 -0.0038 180.0025 179.9898 60.2251 -60.2445 -60.9702 179.2651 58.7955 60.9541 -58.8105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:11,20,10,19,8,6,4,5,7,15,16,13,14,9,17,12,18,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s10;s3;s12;s12;s13;s14;s15s16;s1s2s17;s1;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s11;s13;s14;s15;s16;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.253163 0.000000 6.307997 6.476510 0.000000 11.284664 11.121540 5.011157 0.000000 9.969247 9.668196 3.835186 1.534668 0.000000 12.503419 12.141343 6.333275 1.534687 2.534567 0.000000 8.766141 8.729645 2.478093 2.533199 1.534424 3.898157 0.000000 13.810529 13.566810 7.546266 2.535151 3.899429 1.534465 5.068350 0.000000 7.445635 7.243518 1.484029 3.891653 2.523978 5.058528 1.535236 6.386896 0.000000 15.040000 14.637792 8.854376 3.901331 5.071408 2.536841 6.396358 1.535303 7.595364 0.000000 16.337691 16.037373 10.080303 5.069240 6.393960 3.896945 7.602437 2.534095 8.902872 1.526973 0.000000 4.967160 5.106335 1.384909 6.317767 5.035394 7.566786 3.801213 8.845800 2.522566 10.102039 11.375548 0.000000 4.780562 4.297204 2.455279 6.824521 5.382573 7.881348 4.457758 9.281565 2.950764 10.399743 11.769416 1.420250 0.000000 4.094850 4.839749 2.411330 7.399827 6.243982 8.743895 4.870867 9.932888 3.804575 11.261557 12.465953 1.425247 2.459978 0.000000 3.652702 2.912295 3.705531 8.209527 6.758546 9.243469 5.837691 10.657875 4.336868 11.751896 13.136684 2.425501 1.386561 2.809789 0.000000 2.710433 3.662603 3.677128 8.687780 7.455059 9.980579 6.155067 11.222670 4.951232 12.512019 13.756508 2.429949 2.814502 1.384494 2.434364 0.000000 2.349690 2.418203 4.194245 9.060267 7.692041 10.219583 6.577414 11.566956 5.180298 12.752194 14.081921 2.809931 2.431119 2.427381 1.408667 1.408958 0.000000 1.382687 1.214845 5.659410 10.496968 9.103456 11.620516 8.029605 12.991679 6.607920 14.146111 15.497405 4.274836 3.753923 3.778674 2.470944 2.512915 1.465360 0.000000 1.468314 2.658299 7.766546 12.727651 11.390336 13.921836 10.216246 15.248244 8.870299 16.456559 17.771253 6.415041 6.120636 5.561184 4.887131 4.177246 3.710013 2.422689 0.000000 2.349134 4.124167 8.402883 13.413842 12.164568 14.695817 10.880960 15.948781 9.646580 17.230307 18.482631 7.129289 7.099480 6.044730 6.001831 4.726127 4.678599 3.649822 1.514186 0.000000 11.404496 11.371864 5.138323 1.107350 2.177838 2.175450 2.765923 2.764870 4.190397 4.193646 5.188240 6.474317 7.103199 7.453173 8.480145 8.771331 9.241801 10.688936 12.856512 13.471676 0.000000 11.402046 11.368458 5.138422 1.107361 2.177819 2.175458 2.766407 2.764854 4.190583 4.193749 5.187970 6.473265 7.100978 7.452435 8.477384 8.769825 9.239392 10.686078 12.853742 13.469392 1.766464 0.000000 10.018439 9.567826 4.130931 2.175298 1.107873 2.764019 2.178580 4.191528 2.755565 5.188826 6.574262 5.197217 5.362206 6.470064 6.695963 7.602493 7.715426 9.083015 11.408676 12.253232 3.094071 2.539427 0.000000 10.021697 9.572140 4.131413 2.175326 1.107868 2.763545 2.178570 4.191259 2.755710 5.188253 6.574106 5.199045 5.365448 6.471534 6.699736 7.604787 7.718720 9.086750 11.412238 12.256276 2.539924 3.094079 1.768138 0.000000 12.543956 12.063727 6.516122 2.177180 2.766755 1.107263 4.193568 2.175557 5.177491 2.767054 4.189156 7.675680 7.868666 8.906730 9.199448 10.091721 10.238477 11.606163 13.938387 14.770416 2.539662 3.093500 3.088888 2.532723 0.000000 12.541698 12.060483 6.516173 2.177171 2.766707 1.107264 4.193862 2.175556 5.177610 2.767231 4.188850 7.674762 7.866628 8.906085 9.196870 10.090384 10.236272 11.603498 13.935802 14.768305 3.093484 2.539668 2.533186 3.088040 1.766124 0.000000 8.920354 9.046369 2.726123 2.762933 2.175313 4.190198 1.108448 5.185673 2.183128 6.577198 7.681030 4.056175 4.873298 4.952164 6.212254 6.273002 6.825479 8.279167 10.376815 10.952913 2.532224 3.089493 3.095116 2.539240 4.390131 4.733421 0.000000 8.916820 9.041974 2.725489 2.762806 2.175337 4.190456 1.108458 5.185782 2.183094 6.577573 7.681054 4.053957 4.869901 4.950329 6.208358 6.270327 6.821899 8.275220 10.373029 10.949613 3.088479 2.532604 2.539382 3.095128 4.733392 4.390991 1.771174 0.000000 13.909550 13.773771 7.632429 2.768436 4.196058 2.177704 5.189944 1.106995 6.574465 2.175047 2.765341 8.959360 9.489473 9.973678 10.868775 11.288438 11.710705 13.148261 15.356886 15.998316 2.535762 3.089857 4.735299 4.393379 2.540803 3.093916 5.067985 5.367465 0.000000 13.907675 13.771041 7.632653 2.768596 4.196135 2.177701 5.190360 1.106991 6.574697 2.175054 2.764709 8.958738 9.487902 9.973294 10.866706 11.287422 11.708921 13.146045 15.354694 15.996547 3.090140 2.535916 4.393356 4.735127 3.093912 2.540652 5.368103 5.068520 1.764887 0.000000 7.505997 7.106850 2.132606 4.197742 2.770555 5.190139 2.188685 6.581059 1.115533 7.686457 9.044983 2.828357 2.913985 4.158919 4.237912 5.164589 5.211232 6.576104 8.888619 9.751556 4.397534 4.744205 3.098212 2.535346 5.068047 5.371527 2.548503 3.110017 6.711684 6.943641 0.000000 7.502458 7.101637 2.132552 4.197184 2.769943 5.189658 2.188625 6.580564 1.115537 7.686074 9.044375 2.825898 2.908652 4.157590 4.232555 5.162118 5.207119 6.571660 8.884824 9.748586 4.743544 4.397082 2.534509 3.097557 5.371030 5.067675 3.110001 2.548823 6.942951 6.711304 1.793429 0.000000 15.071734 14.570610 8.986178 4.196324 5.191542 2.768611 6.580947 2.177356 7.675249 1.107670 2.167602 10.183169 10.388510 11.387968 11.715153 12.599753 12.765476 14.132000 16.468244 17.292079 4.735881 4.394247 5.069766 5.368279 3.090747 2.536581 6.936178 6.707355 3.093042 2.539547 7.810102 7.604247 0.000000 15.074153 14.574032 8.986553 4.196616 5.192140 2.769235 6.581131 2.177340 7.675720 1.107668 2.167611 10.184355 10.390728 11.388855 11.717884 12.601272 12.767841 14.134826 16.471002 17.294347 4.394020 4.736233 5.369961 5.069794 2.537071 3.092038 6.706685 6.936710 2.538975 3.093033 7.605108 7.810473 1.767273 0.000000 6.671584 7.132643 1.012763 4.975997 4.053072 6.416111 2.539486 7.478946 2.146334 8.876514 9.997839 2.080969 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AuxInfo=1/0/N:11,20,10,19,8,6,4,5,7,15,16,13,14,9,17,12,18,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s10;s3;s12;s12;s13;s14;s15s16;s1s2s17;s1;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s11;s13;s14;s15;s16;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334856 0.000000 6.420135 6.521310 0.000000 11.443652 11.211494 5.052629 0.000000 10.116467 9.744249 3.856869 1.545098 0.000000 12.695923 12.264966 6.398622 1.545181 2.579517 0.000000 8.879141 8.772588 2.476724 2.575923 1.544505 3.959167 0.000000 14.017800 13.706288 7.633878 2.581252 3.962892 1.545318 5.157174 0.000000 7.550861 7.276982 1.467973 3.948882 2.565678 5.145194 1.540752 6.492776 0.000000 15.277468 14.807571 8.964320 3.964411 5.161118 2.581602 6.504152 1.545784 7.726793 0.000000 16.589422 16.224194 10.210111 5.157484 6.503161 3.960268 7.733404 2.576234 9.053303 1.543881 0.000000 5.070153 5.155423 1.387326 6.373732 5.079284 7.654266 3.810672 8.949615 2.527801 10.233716 11.523093 0.000000 4.857792 4.308143 2.460806 6.904349 5.451513 7.999304 4.483239 9.413667 2.971030 10.564307 11.949483 1.430683 0.000000 4.183391 4.892076 2.440807 7.465614 6.296588 8.837185 4.896134 10.043636 3.822831 11.397670 12.617790 1.432326 2.459579 0.000000 3.708568 2.905494 3.732965 8.306087 6.844562 9.379661 5.879938 10.807448 4.373753 11.935533 13.335209 2.456513 1.403117 2.818513 0.000000 2.783461 3.720799 3.722486 8.775104 7.531352 10.099132 6.199209 11.356346 4.989935 12.673943 13.932580 2.463151 2.831607 1.399932 2.446248 0.000000 2.397250 2.440538 4.246935 9.168365 7.789231 10.363652 6.636149 11.725176 5.233246 12.942062 14.286274 2.859759 2.460647 2.453343 1.420381 1.423910 0.000000 1.409024 1.260163 5.724832 10.617191 9.212577 11.777651 8.100024 13.162687 6.671770 14.349769 15.715483 4.337518 3.794283 3.823439 2.492943 2.547661 1.478477 0.000000 1.489316 2.728267 7.891772 12.896902 11.544580 14.121784 10.340319 15.465394 8.982320 16.701695 18.032907 6.529823 6.198507 5.672536 4.939396 4.272635 3.763246 2.450204 0.000000 2.421178 4.223711 8.643080 13.695367 12.425333 15.001345 11.119666 16.276486 9.865202 17.580580 18.852660 7.347085 7.264341 6.268774 6.127503 4.921027 4.808568 3.728326 1.526284 0.000000 11.551668 11.453098 5.174225 1.110166 2.180558 2.179676 2.804626 2.809610 4.238969 4.251948 5.274699 6.519615 7.170926 7.509218 8.564017 8.847029 9.337526 10.796871 13.016632 13.747640 0.000000 11.552010 11.452770 5.174865 1.110159 2.180570 2.179685 2.804773 2.809709 4.239177 4.252073 5.274848 6.520015 7.170670 7.510043 8.563718 8.847651 9.337642 10.796870 13.016863 13.748033 1.776708 0.000000 10.172920 9.649187 4.152129 2.179012 1.109711 2.807453 2.180788 4.249590 2.795376 5.278091 6.681779 5.247040 5.439121 6.527518 6.791087 7.685908 7.820804 9.200680 11.567592 12.513539 3.095080 2.534152 0.000000 10.172697 9.649696 4.151525 2.179002 1.109712 2.807303 2.180782 4.249418 2.795220 5.277833 6.681529 5.246720 5.439591 6.526766 6.791590 7.685377 7.820820 9.200826 11.567490 12.513284 2.534228 3.095079 1.777106 0.000000 12.740236 12.189184 6.580330 2.180500 2.808406 1.110271 4.248261 2.179725 5.263219 2.809376 4.248469 7.766079 7.990597 9.002437 9.340395 10.214167 10.386855 11.767812 14.139911 15.073784 2.535249 3.095671 3.131688 2.578764 0.000000 12.740653 12.189000 6.580920 2.180508 2.808506 1.110271 4.248430 2.179737 5.263488 2.809459 4.248531 7.766514 7.990484 9.003211 9.340243 10.214801 10.387070 11.767927 14.140234 15.074243 3.095673 2.535213 2.579037 3.131609 1.776198 0.000000 9.015371 9.075587 2.714448 2.807045 2.179440 4.248073 1.109733 5.277299 2.176081 6.684679 7.814186 4.047469 4.880056 4.960893 6.235214 6.298611 6.864937 8.330957 10.486553 11.181884 2.578007 3.133083 3.095680 2.532484 4.440133 4.783767 0.000000 9.015382 9.074800 2.715142 2.807246 2.179522 4.248356 1.109696 5.277655 2.176088 6.685090 7.814624 4.047645 4.879295 4.961653 6.234424 6.299024 6.864675 8.330551 10.486422 11.181932 3.133076 2.578405 2.532536 3.095720 4.783861 4.440575 1.783661 0.000000 14.107676 13.906230 7.716462 2.811533 4.252799 2.181320 5.276732 1.110358 6.674812 2.179717 2.802518 9.055668 9.612522 10.077607 11.008543 11.413550 11.859511 13.309639 15.566943 16.322014 2.582713 3.134761 4.785933 4.443811 2.536181 3.096288 5.160717 5.459372 0.000000 14.108136 13.906137 7.717052 2.811613 4.252927 2.181331 5.276952 1.110354 6.675098 2.179725 2.802516 9.056123 9.612499 10.078391 11.008482 11.414205 11.859777 13.309816 15.567318 16.322526 3.134735 2.582911 4.444051 4.785892 3.096285 2.536162 5.459266 5.161315 1.776166 0.000000 7.625141 7.149783 2.124135 4.238370 2.797230 5.264654 2.178857 6.672688 1.111192 7.806692 9.183452 2.848710 2.949504 4.189880 4.290540 5.218392 5.279616 6.655056 9.010928 9.974607 4.431268 4.775763 3.124210 2.566878 5.145641 5.445152 2.528328 3.094354 6.798549 7.028027 0.000000 7.624174 7.148244 2.123900 4.239125 2.798180 5.265841 2.178869 6.673750 1.111147 7.808019 9.184669 2.847891 2.947744 4.189502 4.288879 5.217729 5.278424 6.653773 9.009859 9.973579 4.776236 4.431774 2.568106 3.125436 5.446354 5.147142 3.094354 2.527686 7.028756 6.799606 1.785209 0.000000 15.311370 14.741523 9.092100 4.249560 5.276202 2.807514 6.681013 2.178366 7.802864 1.109309 2.181700 10.314684 10.554427 11.523599 11.901382 12.763015 12.957565 14.338540 16.714013 17.639507 4.783754 4.442109 5.157267 5.454189 3.130302 2.578230 7.034124 6.805818 3.093616 2.533469 7.926339 7.725372 0.000000 15.310948 14.741617 9.091598 4.249504 5.276103 2.807512 6.680838 2.178361 7.802622 1.109306 2.181695 10.314286 10.554454 11.522911 11.901445 12.762428 12.957325 14.338380 16.713666 17.639034 4.441932 4.783812 5.454388 5.156903 2.578139 3.130420 6.805215 7.034340 2.533438 3.093615 7.723778 7.927641 1.774647 0.000000 6.776564 7.181729 1.020192 5.013244 4.069738 6.473087 2.541070 7.560081 2.138681 8.977402 10.118879 2.072824 3.367613 2.603613 4.527794 3.997511 4.802030 6.266531 8.265465 8.857625 5.002497 5.004272 4.502890 4.501133 6.752791 6.754172 2.520228 2.523170 7.554442 7.555774 2.874750 2.876086 9.178929 9.177828 0.000000 17.472721 17.008604 11.134631 6.097169 7.357286 4.779527 8.663635 3.539552 9.922195 2.204086 1.105637 12.420768 12.768384 13.559392 14.139112 14.852022 15.143055 16.553297 18.901210 19.765119 6.264065 6.264284 7.459438 7.459100 4.936182 4.936347 8.783600 8.784105 3.818897 3.819006 9.999269 10.000663 2.529499 2.529338 11.097173 0.000000 16.705029 16.430171 10.312489 5.316595 6.721449 4.283707 7.854058 2.843529 9.223436 2.198317 1.106584 11.645449 12.144239 12.685908 13.535832 14.019751 14.435494 15.877044 18.159291 18.932398 5.199419 5.496197 7.070140 6.841813 4.472080 4.813690 7.777413 7.979972 2.616719 3.165254 9.312174 9.482881 3.108402 2.548171 10.156620 1.787211 0.000000 16.705624 16.430244 10.313155 5.316856 6.721703 4.283849 7.854428 2.843731 9.223832 2.198326 1.106581 11.646013 12.144385 12.686769 13.535942 14.020510 14.435902 15.877372 18.159810 18.933063 5.496378 5.199844 6.842215 7.070140 4.813757 4.472155 7.979977 7.778237 3.165576 2.616945 9.482082 9.313536 2.548032 3.108398 10.157872 1.787212 1.785894 0.000000 5.827030 4.958107 2.719999 6.385888 4.867332 7.331705 4.173264 8.804186 2.641664 9.856737 11.291108 2.195340 1.093954 3.457519 2.163558 3.925507 3.445773 4.656213 7.100164 8.246892 6.745683 6.745000 4.752119 4.753183 7.255714 7.255207 4.701020 4.699725 9.070185 9.069839 2.426530 2.424144 9.796837 9.797165 3.731868 12.055255 11.535426 11.535290 0.000000 4.824567 5.854605 2.671625 7.405120 6.411770 8.860200 4.911054 9.945988 4.139544 11.369385 12.497827 2.189309 3.454211 1.097677 3.916189 2.167284 3.447018 4.711940 6.287307 6.656384 7.351810 7.353104 6.746030 6.744834 9.104123 9.105239 4.830091 4.831555 9.907801 9.908926 4.637087 4.637192 11.558107 11.557137 2.392032 13.484694 12.509658 12.510817 4.367533 0.000000 4.050862 2.566197 4.630298 8.876140 7.364546 9.824995 6.573821 11.302906 5.035209 12.335654 13.782267 3.453895 2.174639 3.913834 1.095511 3.431697 2.165676 2.667622 5.042186 6.392385 9.196112 9.195459 7.216586 7.217515 9.714434 9.713946 6.995570 6.994375 11.557516 11.557166 4.818218 4.816274 12.244266 12.244605 5.498688 14.528958 14.027231 14.027072 2.499146 5.011505 0.000000 2.420182 4.027709 4.607119 9.631803 8.458876 11.005270 7.064503 12.207948 5.955364 13.566574 14.780631 3.456076 3.925265 2.168908 3.434689 1.093712 2.175675 2.768610 3.829580 4.170909 9.648433 9.649294 8.651719 8.650954 11.153307 11.154140 7.085687 7.086394 12.222568 12.223422 6.223811 6.223358 13.684315 13.683551 4.706294 15.727042 14.833937 14.834884 5.019125 2.500198 4.328539 0.000000 2.119224 2.666766 8.235465 13.174016 11.789890 14.352798 10.644203 15.724322 9.249429 16.922622 18.278876 6.866556 6.408873 6.122385 5.103469 4.748129 4.074492 2.703994 1.105511 2.199957 13.263165 13.382435 11.844049 11.709238 14.285971 14.396852 10.751045 10.898011 15.800686 15.901084 9.145384 9.317043 16.956707 16.862680 8.670443 19.122994 18.382996 18.470017 7.239970 6.801555 5.064355 4.424080 0.000000 2.119196 2.665506 8.235104 13.173512 11.789482 14.352451 10.643633 15.723908 9.249020 16.922348 18.278539 6.866172 6.408206 6.122253 5.102682 4.748025 4.073970 2.703234 1.105517 2.199935 13.381710 13.262696 11.708930 11.843745 14.396359 14.285947 10.897587 10.750123 15.900302 15.800483 9.317783 9.143898 16.862754 16.956245 8.670512 19.122765 18.469168 18.383016 7.239190 6.801608 5.063304 4.424296 1.786750 0.000000 3.394008 4.858489 9.718882 14.768522 13.479369 16.057810 12.194048 17.348803 10.915399 18.638695 19.924425 8.407029 8.249417 7.360758 7.052116 6.001047 5.789096 4.587179 2.167619 1.105493 14.829966 14.830268 13.546691 13.546532 16.113695 16.114076 12.266169 12.266106 17.402665 17.403105 10.997139 10.996025 18.683876 18.683466 9.954496 20.827720 20.011536 20.012137 9.198746 7.761824 7.207812 5.274725 2.548506 2.548374 0.000000 2.675864 4.651967 8.507791 13.537465 12.314269 14.875706 10.970265 16.112735 9.776510 17.444776 18.684523 7.263231 7.306273 6.112959 6.263183 4.834137 4.909356 4.009660 2.179228 1.103774 13.618560 13.501766 12.372181 12.499746 15.029162 14.923537 11.068687 10.923654 16.182403 16.084448 10.008186 9.846246 17.482295 17.572381 8.651103 19.615697 18.785641 18.701096 8.318701 6.400908 6.629513 4.000068 3.114274 2.549479 1.791447 0.000000 2.676101 4.652834 8.508424 13.538241 12.314940 14.876323 10.971103 16.113424 9.777176 17.445323 18.685138 7.263874 7.307118 6.113378 6.264063 4.834521 4.910039 4.010375 2.179295 1.103782 13.502146 13.619926 12.500664 12.372391 14.923518 15.030228 10.924436 11.069801 16.084623 16.183768 9.847828 10.007839 17.573397 17.482210 8.651323 19.616202 18.701042 18.787082 8.319632 6.401143 6.630525 4.000118 2.549494 3.114312 1.791436 1.790368 0.000000 1.9933310 0.0567151 0.0553392 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= 225 226 226 226 227 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 10522 LenP2D= 32585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.81D-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= 224 225 225 225 226 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.580919668952 -867.669041422117 -0.088121753166 -867.940090008358 -0.271048586240 -866.803609863706 1.136480144652 -867.933836345977 -1.130226482271 -868.062960518921 -0.129124172944 -868.063512199328 -0.000551680407 -868.063922286745 -0.000410087417 -868.063981477318 -0.000059190573 -868.063987943981 -0.000006466663 -868.064285176529 -0.000297232549 -868.064286829949 -0.000001653419 -868.064285913502 0.000000916446 -868.064287232109 -0.000001318607 -868.064287279769 -0.000000047660 -868.064287280610 -0.000000000842 -868.064287280651 -0.000000000040 -868.064287280697 -0.000000000046 -868.064287281 18 8.642533675118e+02 -4.790378111317e+03 1.673153102224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215240 IEndB= 215240 NGot= 402653184 MDV= 402519355 LenX= 402519355 LenY= 402454398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75897185e+00 1.10226092e+00 -7.64200460e-03 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000847274 0.020156241 -0.000103259 0.015208663 -0.068626401 0.000376730 -0.009475544 -0.017574926 0.000096475 0.000533794 -0.005796636 0.000022495 0.000052433 0.004497817 -0.000025221 -0.000537302 0.005991343 -0.000014631 0.003669828 -0.003854040 0.000033155 -0.000893500 -0.005946664 0.000019502 0.011249445 0.007547533 -0.000032045 -0.001015498 0.000313292 -0.000009183 -0.005884858 -0.002578371 0.000012719 -0.009001666 0.011923821 -0.000068402 -0.007552412 0.001551881 -0.000017016 -0.002567796 -0.004500128 0.000025061 0.006565232 -0.008647867 0.000048328 0.009637322 0.009584888 -0.000041252 0.003036781 -0.007360244 0.000041799 -0.016550170 0.046705097 -0.000268401 -0.002141280 0.001432325 -0.000017160 0.005846737 0.004546592 -0.000012362 0.000120434 -0.000134886 -0.001916503 0.000124337 -0.000131007 0.001906217 0.000014991 0.000461522 0.001422858 0.000008194 0.000454012 -0.001427067 0.000012690 0.000064897 -0.001937232 0.000014863 0.000069933 0.001936850 0.000782529 -0.001090204 -0.001567977 0.000789011 -0.001101177 0.001556231 0.000053069 0.000074951 -0.002191108 0.000058562 0.000081026 0.002192147 -0.001421242 0.001814042 0.002130321 -0.001412010 0.001864612 -0.002146532 0.000861847 0.000110421 0.001176771 0.000865138 0.000109925 -0.001180426 0.000195576 0.005762198 -0.000031326 -0.005935514 -0.003595891 0.000011587 0.000305524 0.003776291 -0.005698295 0.000318714 0.003785980 0.005689626 -0.005096346 -0.003629016 0.000005189 -0.003290006 0.007243655 -0.000039438 0.001181233 0.000076413 -0.000000547 -0.000531924 -0.001087033 0.000004254 0.004246764 -0.001582018 0.000891642 0.004246724 -0.001594650 -0.000863837 0.006253321 -0.001079074 0.000012274 -0.001055443 -0.000024704 0.004236639 -0.001043972 -0.000065773 -0.004239651 0.068626401 0.008329613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.073431667187 -868.073450793016 -0.000019125829 -868.073439386143 0.000011406873 -868.073456522143 -0.000017136000 -868.073457062673 -0.000000540530 -868.073457092297 -0.000000029624 -868.073457098032 -0.000000005735 -868.073457098821 -0.000000000789 -868.073457098922 -0.000000000101 -868.073457098886 0.000000000036 -868.073457099 10 8.635191240454e+02 -4.757598062688e+03 1.657185504439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215240 IEndB= 215240 NGot= 402653184 MDV= 402519355 LenX= 402519355 LenY= 402454398 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 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 -18.783134 -18.734518 -14.020925 -10.004905 -9.953189 -9.941994 -9.940437 -9.910126 -9.903758 -9.902906 -9.902596 -9.902107 -9.901265 -9.898672 -9.896187 -9.892113 -9.890671 -9.889680 -9.886228 -9.881491 -0.981295 -0.903840 -0.864268 -0.769098 -0.739327 -0.718106 -0.697630 -0.685470 -0.673460 -0.663062 -0.632073 -0.591481 -0.582356 -0.555028 -0.544036 -0.534261 -0.522809 -0.514381 -0.497999 -0.479944 -0.451538 -0.443486 -0.442333 -0.422249 -0.419531 -0.395797 -0.394149 -0.391041 -0.379770 -0.375687 -0.372461 -0.370162 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0.476186 0.490190 0.493744 0.501409 0.511192 0.517595 0.519031 0.525467 0.539264 0.545993 0.554177 0.588665 0.625891 0.629574 0.634342 0.652759 0.666741 0.708073 0.724235 0.724785 0.741367 0.782386 0.819327 0.829934 0.852736 0.854727 0.864096 0.874907 0.882321 0.889473 0.915143 0.934411 0.941765 0.949385 0.956943 0.962497 0.966174 0.970930 0.981177 1.003582 1.006037 1.011494 1.038443 1.041797 1.047515 1.061546 1.073754 1.081523 1.087468 1.090509 1.091445 1.100129 1.102696 1.107002 1.145565 1.148514 1.154392 1.161691 1.168864 1.185273 1.204532 1.223301 1.231114 1.262352 1.273910 1.305442 1.323633 1.376374 1.415124 1.479517 1.501666 1.557705 1.691831 1.774101 22.287254 22.483623 22.502274 22.508603 22.539392 22.577704 22.579474 22.594182 22.611437 22.627631 22.639982 22.662407 22.674915 22.678960 22.682862 22.737417 22.790909 31.535639 41.536916 41.579093 29.115886 29.117315 22.046028 15.956396 15.957171 15.959829 15.958790 15.957449 15.954567 15.953396 15.954689 15.958117 15.954761 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57.411256 57.416236 57.410209 57.404889 57.414589 57.410450 57.407375 57.400693 57.404322 57.382111 57.393179 57.380436 57.377260 57.388877 57.372848 57.398954 57.382223 80.070288 105.849142 105.840228 8.635191240454D+02 PT1575.100S 2018-03-27T06:20:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290801 -0.247700 -0.431184 -0.385907 -0.373672 -0.381273 -0.463354 -0.360078 -0.352056 -0.359725 -0.709084 0.488106 -0.369840 -0.441254 -0.376133 -0.319783 0.216499 0.171950 -0.220309 -0.687803 0.197553 0.197610 0.200664 0.200649 0.195989 0.196000 0.213283 0.213485 0.192533 0.192520 0.216852 0.216736 0.197347 0.197347 0.299134 0.219504 0.213322 0.213339 0.250380 0.225055 0.261359 0.267958 0.223560 0.223561 0.209405 0.229127 0.229127 0.00000 -9.94199 -9.94044 -9.91013 -9.90376 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6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13240 0.85928 0.94895 0.90461 0.98429 1.16377 1.26541 0.18807 0.37470 0.47604 1.13252 0.85918 0.97276 0.85884 1.28116 1.06612 1.03157 0.42867 0.25060 0.39356 1.15907 0.83124 0.81212 0.73704 0.94892 0.96332 1.21320 0.10357 0.16253 0.49062 1.17431 0.81422 0.72342 0.62070 0.85743 0.87849 0.91617 0.04671 0.14179 0.20308 1.17430 0.81423 0.72329 0.62025 0.85681 0.87776 0.91995 0.04477 0.13716 0.19668 1.17431 0.81422 0.72366 0.61946 0.85929 0.87727 0.91537 0.04675 0.14189 0.20007 1.17428 0.81419 0.72089 0.64202 0.85760 0.88041 0.92290 0.07081 0.16324 0.21239 1.17432 0.81424 0.72481 0.61248 0.85810 0.87711 0.91433 0.04095 0.13807 0.19878 1.17431 0.81426 0.73075 0.63017 0.81562 0.86744 0.95130 0.05367 0.10837 0.20877 1.17431 0.81428 0.72443 0.60748 0.85272 0.87941 0.91694 0.04536 0.14378 0.19766 1.17426 0.81436 0.72491 0.68457 0.88041 0.90242 0.91609 0.16228 0.20393 0.23230 1.17444 0.81410 0.77188 0.29531 0.84806 0.94392 0.76827 -0.08299 -0.19208 0.18572 1.17430 0.81413 0.74414 0.53730 0.93228 0.89874 0.81080 0.07199 0.09464 0.28323 1.17431 0.81413 0.74307 0.53978 0.91129 0.91250 0.81203 0.08692 0.15131 0.27639 1.17441 0.81395 0.75312 0.57913 0.92032 0.95386 0.72570 0.05787 0.16394 0.22280 1.17441 0.81400 0.75487 0.55801 0.93941 0.93092 0.73153 0.07745 0.11592 0.22674 1.17428 0.81397 0.74743 0.46092 0.88355 0.91597 0.83298 -0.06237 -0.23976 0.24609 1.17461 0.81384 0.80216 0.24044 0.89353 0.81976 0.73592 0.06210 0.10178 0.18232 1.17443 0.81423 0.74977 0.59388 0.67389 0.92516 0.97630 0.02537 0.08518 0.19910 1.17422 0.81436 0.72607 0.68114 0.90652 0.87845 0.93297 0.18648 0.14446 0.23319 0.51353 0.29407 0.51354 0.29403 0.51323 0.29058 0.51323 0.29060 0.51344 0.29582 0.51344 0.29581 0.51265 0.27706 0.51265 0.27679 0.51345 0.29824 0.51345 0.29822 0.51349 0.26865 0.51350 0.26861 0.51410 0.29040 0.51410 0.29040 0.49873 0.20083 0.51127 0.27214 0.51087 0.27928 0.51087 0.27927 0.51761 0.23900 0.51536 0.26882 0.51114 0.22576 0.51265 0.22265 0.51318 0.26212 0.51317 0.26211 0.50785 0.28370 0.50905 0.26355 0.50905 0.26356 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 44 45 46 47 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.297514 -0.274979 -0.421602 -0.376307 -0.365196 -0.372294 -0.458742 -0.353175 -0.354660 -0.356382 -0.695537 0.473366 -0.361544 -0.421733 -0.365100 -0.323262 0.226938 0.173550 -0.217307 -0.677861 0.192394 0.192439 0.196187 0.196169 0.190732 0.190748 0.210296 0.210563 0.188312 0.188326 0.217860 0.217884 0.195503 0.195499 0.300440 0.216589 0.209854 0.209862 0.243391 0.215822 0.263101 0.264703 0.224700 0.224722 0.208454 0.227403 0.227392 0.00000 -1.75840160e+00 1.11359372e+00 -5.47580251e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4694 2.8305 -0.0139 5.2903 -118.1626 -123.1484 -125.0556 13.2442 -0.0623 -0.0160 3.9596 -1.0262 -2.9334 13.2442 -0.0623 -0.0160 203.8322 11.3561 -0.2549 1.9789 68.0179 -0.4210 23.1487 -5.4097 -0.2138 0.1119 -22874.0379 -777.1914 -195.6537 468.4207 -0.9367 17.5674 1.1597 1.5168 1.2541 -4417.3941 -4041.1114 -162.3052 1.5714 0.0172 -34.0961 0 -868.0734571 4.138E-9 1.303E-4 2.9438674,-0.762943,-2.1809244,9.8467187,-0.0463514,-0.0118855 C01 [X(C17H27N1O2)] -1.7584016 1.1135937 -0.0054758 @ -0.000088549 -0.000353907 0.000003610 0.000110175 -0.000540436 0.000009393 -0.000163770 -0.000064422 -0.000013056 0.000000119 0.000029875 0.000000141 0.000122847 -0.000020906 -0.000000100 -0.000000873 -0.000005539 -0.000001640 -0.000155414 0.000020214 -0.000004000 -0.000019735 0.000006639 0.000000484 0.000207559 0.000172273 -0.000002776 0.000046697 -0.000034831 0.000000301 -0.000125251 0.000047445 -0.000001669 0.000062954 0.000052715 0.000006394 0.000125164 -0.000097025 -0.000001181 -0.000155373 0.000132457 -0.000003179 -0.000245601 0.000002117 0.000001198 0.000090420 -0.000034214 0.000002429 0.000453796 -0.000300454 0.000005444 -0.000324422 0.001050932 -0.000023661 0.000215779 0.000101723 0.000005393 -0.000160324 0.000007850 -0.000000793 -0.000002392 -0.000008330 0.000031506 -0.000001958 -0.000008363 -0.000029477 -0.000007007 -0.000000277 -0.000026843 -0.000006747 0.000002329 0.000026703 -0.000003480 0.000012874 0.000030272 -0.000003490 0.000011388 -0.000030532 0.000031388 -0.000005617 0.000018217 0.000028936 -0.000004333 -0.000014053 -0.000001644 -0.000014122 0.000031383 -0.000001031 -0.000014978 -0.000029723 -0.000029328 -0.000046759 -0.000032616 -0.000034907 -0.000048628 0.000037108 -0.000005344 0.000010395 -0.000023915 -0.000004354 0.000012025 0.000021851 0.000004196 -0.000025867 0.000009052 0.000029220 0.000046007 0.000000818 0.000007135 -0.000038106 0.000047374 0.000008372 -0.000037318 -0.000046643 -0.000017169 0.000060002 -0.000000289 0.000015079 -0.000053380 0.000000280 0.000062765 0.000027813 -0.000002015 -0.000008080 -0.000028107 0.000000643 -0.000061902 0.000015644 -0.000000834 -0.000060819 0.000013475 -0.000003336 0.000016524 -0.000000973 0.000000426 0.000024606 -0.000024968 -0.000036113 0.000025233 -0.000024335 0.000038025 250.18739999999985 AuxInfo=1/0/N:11,20,10,19,8,6,4,5,7,15,16,13,14,9,17,12,18,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s10;s3;s12;s12;s13;s14;s15s16;s1s2s17;s1;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s11;s13;s14;s15;s16;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000283553 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:11,20,10,19,8,6,4,5,7,15,16,13,14,9,17,12,18,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s10;s3;s12;s12;s13;s14;s15s16;s1s2s17;s1;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s11;s13;s14;s15;s16;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30253.inp" -scrdir="/scratch/" chk=000283553-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283553 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.001052 0.000131 0.004241 0.001616 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.598901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1368.8199995390 254 588 254 76 76 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 47 47 47 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 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:11,20,10,19,8,6,4,5,7,15,16,13,14,9,17,12,18,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s10;s3;s12;s12;s13;s14;s15s16;s1s2s17;s1;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s11;s13;s14;s15;s16;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334855 0.000000 6.420135 6.521310 0.000000 11.443652 11.211494 5.052629 0.000000 10.116467 9.744248 3.856868 1.545098 0.000000 12.695923 12.264965 6.398622 1.545181 2.579517 0.000000 8.879142 8.772588 2.476724 2.575922 1.544503 3.959167 0.000000 14.017801 13.706288 7.633878 2.581252 3.962892 1.545318 5.157174 0.000000 7.550861 7.276982 1.467974 3.948882 2.565677 5.145193 1.540752 6.492776 0.000000 15.277468 14.807571 8.964320 3.964411 5.161118 2.581602 6.504151 1.545783 7.726793 0.000000 16.589422 16.224193 10.210111 5.157483 6.503160 3.960268 7.733403 2.576233 9.053303 1.543881 0.000000 5.070153 5.155423 1.387327 6.373732 5.079283 7.654265 3.810672 8.949616 2.527802 10.233716 11.523092 0.000000 4.857793 4.308143 2.460806 6.904348 5.451513 7.999303 4.483239 9.413667 2.971030 10.564307 11.949482 1.430684 0.000000 4.183391 4.892075 2.440807 7.465614 6.296587 8.837185 4.896135 10.043637 3.822831 11.397671 12.617790 1.432326 2.459579 0.000000 3.708569 2.905494 3.732965 8.306086 6.844561 9.379661 5.879938 10.807448 4.373753 11.935533 13.335208 2.456513 1.403117 2.818513 0.000000 2.783461 3.720799 3.722486 8.775104 7.531352 10.099131 6.199209 11.356346 4.989935 12.673942 13.932579 2.463150 2.831607 1.399931 2.446248 0.000000 2.397250 2.440538 4.246935 9.168364 7.789231 10.363651 6.636150 11.725177 5.233246 12.942062 14.286274 2.859758 2.460647 2.453342 1.420382 1.423910 0.000000 1.409024 1.260163 5.724832 10.617191 9.212576 11.777651 8.100024 13.162687 6.671770 14.349768 15.715483 4.337518 3.794283 3.823439 2.492944 2.547661 1.478477 0.000000 1.489316 2.728267 7.891772 12.896902 11.544579 14.121784 10.340320 15.465394 8.982321 16.701695 18.032907 6.529823 6.198508 5.672536 4.939397 4.272635 3.763246 2.450204 0.000000 2.421178 4.223711 8.643080 13.695367 12.425332 15.001345 11.119666 16.276487 9.865202 17.580580 18.852659 7.347085 7.264342 6.268774 6.127503 4.921027 4.808568 3.728326 1.526285 0.000000 11.551667 11.453098 5.174224 1.110167 2.180557 2.179676 2.804626 2.809611 4.238968 4.251948 5.274699 6.519614 7.170925 7.509218 8.564016 8.847028 9.337526 10.796870 13.016631 13.747640 0.000000 11.552010 11.452770 5.174865 1.110158 2.180569 2.179685 2.804772 2.809709 4.239176 4.252073 5.274848 6.520015 7.170669 7.510043 8.563717 8.847651 9.337642 10.796870 13.016863 13.748033 1.776708 0.000000 10.172921 9.649187 4.152129 2.179011 1.109711 2.807452 2.180787 4.249590 2.795375 5.278090 6.681778 5.247041 5.439120 6.527519 6.791087 7.685909 7.820804 9.200681 11.567592 12.513540 3.095080 2.534152 0.000000 10.172697 9.649696 4.151525 2.179002 1.109712 2.807302 2.180781 4.249418 2.795220 5.277833 6.681528 5.246720 5.439590 6.526766 6.791590 7.685376 7.820820 9.200826 11.567490 12.513284 2.534227 3.095079 1.777105 0.000000 12.740237 12.189184 6.580330 2.180500 2.808407 1.110272 4.248261 2.179725 5.263219 2.809376 4.248469 7.766080 7.990597 9.002437 9.340395 10.214167 10.386856 11.767813 14.139912 15.073785 2.535249 3.095671 3.131688 2.578765 0.000000 12.740653 12.189000 6.580920 2.180509 2.808507 1.110271 4.248429 2.179737 5.263488 2.809458 4.248530 7.766514 7.990484 9.003212 9.340242 10.214801 10.387070 11.767927 14.140234 15.074243 3.095673 2.535214 2.579037 3.131609 1.776198 0.000000 9.015371 9.075587 2.714448 2.807045 2.179440 4.248073 1.109734 5.277300 2.176081 6.684680 7.814186 4.047469 4.880056 4.960893 6.235213 6.298610 6.864937 8.330957 10.486552 11.181883 2.578007 3.133083 3.095681 2.532484 4.440133 4.783768 0.000000 9.015383 9.074800 2.715143 2.807245 2.179521 4.248355 1.109696 5.277655 2.176088 6.685089 7.814623 4.047646 4.879295 4.961654 6.234424 6.299024 6.864675 8.330552 10.486423 11.181933 3.133076 2.578404 2.532536 3.095719 4.783860 4.440575 1.783661 0.000000 14.107677 13.906230 7.716462 2.811533 4.252800 2.181321 5.276732 1.110359 6.674812 2.179717 2.802518 9.055669 9.612522 10.077608 11.008543 11.413550 11.859511 13.309639 15.566944 16.322014 2.582713 3.134762 4.785933 4.443811 2.536181 3.096288 5.160718 5.459372 0.000000 14.108136 13.906137 7.717052 2.811613 4.252927 2.181331 5.276951 1.110354 6.675098 2.179725 2.802516 9.056123 9.612498 10.078391 11.008482 11.414205 11.859777 13.309816 15.567318 16.322526 3.134735 2.582912 4.444051 4.785891 3.096285 2.536162 5.459266 5.161314 1.776166 0.000000 7.625141 7.149782 2.124135 4.238370 2.797230 5.264654 2.178858 6.672689 1.111192 7.806692 9.183451 2.848710 2.949503 4.189880 4.290539 5.218391 5.279616 6.655056 9.010927 9.974606 4.431268 4.775762 3.124211 2.566878 5.145641 5.445152 2.528329 3.094354 6.798550 7.028027 0.000000 7.624174 7.148244 2.123900 4.239124 2.798180 5.265840 2.178868 6.673750 1.111146 7.808019 9.184669 2.847891 2.947744 4.189502 4.288879 5.217729 5.278424 6.653773 9.009859 9.973579 4.776236 4.431773 2.568106 3.125435 5.446354 5.147142 3.094354 2.527686 7.028756 6.799606 1.785209 0.000000 15.311370 14.741523 9.092100 4.249561 5.276203 2.807515 6.681013 2.178366 7.802864 1.109309 2.181700 10.314685 10.554427 11.523599 11.901382 12.763015 12.957565 14.338540 16.714013 17.639508 4.783754 4.442110 5.157267 5.454189 3.130302 2.578230 7.034124 6.805818 3.093616 2.533469 7.926340 7.725372 0.000000 15.310948 14.741617 9.091598 4.249504 5.276103 2.807512 6.680837 2.178360 7.802621 1.109306 2.181695 10.314285 10.554453 11.522911 11.901444 12.762427 12.957324 14.338379 16.713666 17.639033 4.441932 4.783812 5.454387 5.156903 2.578138 3.130419 6.805215 7.034340 2.533438 3.093615 7.723778 7.927641 1.774648 0.000000 6.776565 7.181729 1.020192 5.013244 4.069737 6.473087 2.541070 7.560082 2.138681 8.977402 10.118878 2.072825 3.367613 2.603613 4.527794 3.997511 4.802030 6.266532 8.265466 8.857625 5.002496 5.004271 4.502891 4.501133 6.752791 6.754172 2.520227 2.523170 7.554442 7.555773 2.874750 2.876086 9.178928 9.177827 0.000000 17.472722 17.008604 11.134631 6.097169 7.357287 4.779527 8.663635 3.539552 9.922194 2.204086 1.105637 12.420768 12.768384 13.559393 14.139112 14.852022 15.143055 16.553297 18.901210 19.765119 6.264065 6.264284 7.459438 7.459100 4.936182 4.936347 8.783600 8.784104 3.818898 3.819006 9.999269 10.000663 2.529500 2.529338 11.097173 0.000000 16.705029 16.430171 10.312489 5.316596 6.721449 4.283708 7.854058 2.843528 9.223435 2.198317 1.106584 11.645449 12.144238 12.685909 13.535832 14.019751 14.435493 15.877044 18.159291 18.932398 5.199420 5.496198 7.070140 6.841813 4.472079 4.813690 7.777414 7.979972 2.616718 3.165254 9.312175 9.482881 3.108402 2.548171 10.156620 1.787211 0.000000 16.705624 16.430245 10.313156 5.316857 6.721703 4.283849 7.854428 2.843731 9.223832 2.198326 1.106582 11.646014 12.144385 12.686770 13.535942 14.020511 14.435902 15.877373 18.159811 18.933064 5.496379 5.199845 6.842216 7.070140 4.813757 4.472155 7.979978 7.778237 3.165576 2.616945 9.482083 9.313536 2.548032 3.108399 10.157873 1.787212 1.785894 0.000000 5.827030 4.958107 2.719999 6.385888 4.867332 7.331705 4.173264 8.804186 2.641664 9.856736 11.291107 2.195340 1.093953 3.457519 2.163557 3.925508 3.445773 4.656214 7.100165 8.246893 6.745682 6.745000 4.752119 4.753182 7.255714 7.255207 4.701020 4.699725 9.070185 9.069839 2.426529 2.424144 9.796837 9.797164 3.731868 12.055255 11.535425 11.535290 0.000000 4.824567 5.854604 2.671625 7.405119 6.411770 8.860200 4.911055 9.945988 4.139545 11.369385 12.497826 2.189309 3.454211 1.097678 3.916189 2.167284 3.447018 4.711940 6.287307 6.656384 7.351809 7.353104 6.746030 6.744834 9.104123 9.105239 4.830090 4.831555 9.907801 9.908926 4.637087 4.637192 11.558107 11.557137 2.392032 13.484694 12.509658 12.510818 4.367533 0.000000 4.050861 2.566196 4.630299 8.876140 7.364546 9.824996 6.573821 11.302907 5.035210 12.335654 13.782267 3.453895 2.174640 3.913834 1.095511 3.431696 2.165676 2.667622 5.042186 6.392385 9.196112 9.195459 7.216587 7.217516 9.714435 9.713947 6.995570 6.994375 11.557517 11.557166 4.818218 4.816275 12.244267 12.244605 5.498688 14.528959 14.027231 14.027073 2.499147 5.011505 0.000000 2.420182 4.027709 4.607119 9.631803 8.458876 11.005269 7.064504 12.207949 5.955365 13.566574 14.780630 3.456076 3.925266 2.168908 3.434689 1.093712 2.175674 2.768610 3.829579 4.170908 9.648433 9.649294 8.651720 8.650954 11.153307 11.154140 7.085687 7.086394 12.222569 12.223422 6.223811 6.223358 13.684316 13.683550 4.706294 15.727042 14.833937 14.834884 5.019125 2.500198 4.328538 0.000000 2.119224 2.666766 8.235465 13.174015 11.789890 14.352798 10.644203 15.724322 9.249429 16.922621 18.278876 6.866555 6.408874 6.122385 5.103469 4.748129 4.074492 2.703994 1.105511 2.199958 13.263165 13.382434 11.844049 11.709238 14.285971 14.396852 10.751045 10.898011 15.800686 15.901084 9.145384 9.317043 16.956707 16.862679 8.670444 19.122994 18.382995 18.470017 7.239970 6.801555 5.064355 4.424080 0.000000 2.119196 2.665506 8.235105 13.173512 11.789482 14.352451 10.643634 15.723909 9.249021 16.922348 18.278539 6.866172 6.408207 6.122253 5.102683 4.748025 4.073971 2.703234 1.105517 2.199935 13.381709 13.262696 11.708931 11.843745 14.396360 14.285948 10.897587 10.750124 15.900302 15.800483 9.317783 9.143899 16.862755 16.956244 8.670513 19.122766 18.469168 18.383016 7.239191 6.801608 5.063304 4.424296 1.786750 0.000000 3.394008 4.858489 9.718882 14.768521 13.479369 16.057809 12.194048 17.348804 10.915399 18.638695 19.924425 8.407029 8.249418 7.360758 7.052117 6.001048 5.789097 4.587179 2.167620 1.105494 14.829966 14.830268 13.546691 13.546532 16.113696 16.114076 12.266169 12.266107 17.402665 17.403105 10.997139 10.996025 18.683876 18.683466 9.954496 20.827720 20.011536 20.012138 9.198747 7.761825 7.207812 5.274725 2.548506 2.548374 0.000000 2.675864 4.651967 8.507791 13.537465 12.314268 14.875706 10.970265 16.112735 9.776510 17.444776 18.684523 7.263231 7.306274 6.112958 6.263183 4.834137 4.909356 4.009660 2.179228 1.103773 13.618560 13.501766 12.372181 12.499746 15.029162 14.923537 11.068687 10.923655 16.182403 16.084448 10.008185 9.846246 17.482295 17.572381 8.651103 19.615697 18.785641 18.701096 8.318701 6.400908 6.629512 4.000068 3.114273 2.549478 1.791447 0.000000 2.676101 4.652833 8.508424 13.538241 12.314940 14.876323 10.971103 16.113425 9.777176 17.445323 18.685138 7.263874 7.307118 6.113378 6.264064 4.834521 4.910039 4.010375 2.179295 1.103782 13.502146 13.619925 12.500664 12.372390 14.923519 15.030228 10.924436 11.069802 16.084623 16.183768 9.847827 10.007839 17.573397 17.482210 8.651324 19.616203 18.701042 18.787082 8.319632 6.401143 6.630525 4.000118 2.549494 3.114312 1.791436 1.790367 0.000000 C17H27NO2 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 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:11,20,10,19,8,6,4,5,7,15,16,13,14,9,17,12,18,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s10;s3;s12;s12;s13;s14;s15s16;s1s2s17;s1;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s11;s13;s14;s15;s16;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9933311 0.0567151 0.0553392 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= 15225 NPrTT= 75967 LenC2= 10522 LenP2D= 32585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.81D-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= 224 225 225 225 226 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.604588452289 -867.647259144699 -0.042670692411 -867.898331301159 -0.251072156459 -866.800564025029 1.097767276130 -867.966212487528 -1.165648462500 -868.070658991764 -0.104446504236 -868.072567821572 -0.001908829809 -868.073134568027 -0.000566746454 -868.073203866848 -0.000069298821 -868.073211146293 -0.000007279445 -868.073455054890 -0.000243908597 -868.073456445992 -0.000001391102 -868.073455664312 0.000000781680 -868.073456873649 -0.000001209337 -868.073456950665 -0.000000077016 -868.073456952063 -0.000000001398 -868.073456952169 -0.000000000106 -868.073456952214 -0.000000000044 -868.073456952 18 8.635191353981e+02 -4.757598109453e+03 1.657185517564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215668 IEndB= 215668 NGot= 402653184 MDV= 402518927 LenX= 402518927 LenY= 402453970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 6.44D+02 2.11D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.31D+02 3.13D+00. 141 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 7.09D-01 1.00D-01. 140 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.73D-04 1.64D-03. 72 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.77D-08 1.68D-05. 7 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 2.69D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 9.06D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 644 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.370 -9.256 183.624 0.006 0.012 125.006 504.834 -43.277 369.824 0.022 0.055 208.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3504.900S 2018-03-27T06:35:34.000+02:00 -18.78313 -18.73452 -14.02092 -10.00490 -9.95319 -9.94199 -9.94044 -9.91013 -9.90376 -9.90291 -9.90260 -9.90211 -9.90126 -9.89867 -9.89619 -9.89211 -9.89067 -9.88968 -9.88623 -9.88149 -0.98130 -0.90384 -0.86427 -0.76910 -0.73933 -0.71811 -0.69763 -0.68547 -0.67346 -0.66306 -0.63207 -0.59148 -0.58236 -0.55503 -0.54404 -0.53426 -0.52281 -0.51438 -0.49800 -0.47994 -0.45154 -0.44349 -0.44233 -0.42225 -0.41953 -0.39580 -0.39415 -0.39104 -0.37977 -0.37569 -0.37246 -0.37016 -0.36519 -0.36014 -0.35326 -0.34875 -0.34038 -0.33517 -0.33070 -0.32304 -0.31967 -0.31780 -0.30634 -0.29931 -0.29883 -0.29716 -0.28509 -0.28392 -0.28163 -0.27669 -0.26912 -0.25738 -0.23601 -0.22315 -0.20672 -0.17357 -0.05890 -0.03230 0.02863 0.05146 0.07053 0.07402 0.07770 0.08539 0.09201 0.09936 0.10194 0.10870 0.11309 0.11669 0.12222 0.12526 0.12996 0.14311 0.14529 0.14976 0.15535 0.15630 0.15829 0.16192 0.16691 0.17314 0.17392 0.17546 0.18285 0.18526 0.18676 0.18991 0.19407 0.19601 0.19998 0.20211 0.20566 0.21389 0.21981 0.22132 0.22612 0.23380 0.23655 0.24425 0.25276 0.25824 0.26211 0.27180 0.27258 0.27747 0.27899 0.27990 0.29161 0.29971 0.30107 0.30216 0.30772 0.30811 0.30974 0.31495 0.32523 0.32627 0.32794 0.33399 0.34852 0.35828 0.36008 0.36103 0.36521 0.37272 0.38340 0.38556 0.39236 0.39938 0.40229 0.41114 0.42422 0.42666 0.44147 0.44209 0.44682 0.45335 0.45997 0.46233 0.47619 0.49019 0.49374 0.50141 0.51119 0.51759 0.51903 0.52547 0.53926 0.54599 0.55418 0.58867 0.62589 0.62957 0.63434 0.65276 0.66674 0.70807 0.72424 0.72478 0.74137 0.78239 0.81933 0.82993 0.85274 0.85473 0.86410 0.87491 0.88232 0.88947 0.91514 0.93441 0.94177 0.94939 0.95694 0.96250 0.96617 0.97093 0.98118 1.00358 1.00604 1.01149 1.03844 1.04180 1.04751 1.06155 1.07375 1.08152 1.08747 1.09051 1.09144 1.10013 1.10269 1.10700 1.14556 1.14851 1.15439 1.16169 1.16886 1.18527 1.20453 1.22330 1.23111 1.26235 1.27391 1.30544 1.32363 1.37637 1.41512 1.47952 1.50166 1.55770 1.69183 1.77410 22.28725 22.48362 22.50227 22.50860 22.53939 22.57770 22.57947 22.59418 22.61144 22.62763 22.63998 22.66241 22.67492 22.67896 22.68286 22.73742 22.79091 31.53564 41.53692 41.57909 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 44 45 46 47 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.297513 -0.274978 -0.421592 -0.376308 -0.365198 -0.372295 -0.458737 -0.353175 -0.354665 -0.356380 -0.695538 0.473354 -0.361538 -0.421732 -0.365094 -0.323275 0.226949 0.173543 -0.217300 -0.677865 0.192395 0.192440 0.196187 0.196170 0.190732 0.190749 0.210295 0.210562 0.188312 0.188327 0.217860 0.217884 0.195503 0.195498 0.300438 0.216588 0.209855 0.209861 0.243388 0.215821 0.263100 0.264706 0.224698 0.224720 0.208455 0.227403 0.227392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.297513 -0.274978 -0.121154 0.008526 0.027159 0.009186 -0.037880 0.023464 0.081078 0.034620 -0.059234 0.473354 -0.118150 -0.205912 -0.101994 -0.058568 0.226949 0.173543 0.232118 -0.014615 0.00000 1.75250420e+00 -1.12285577e+00 -9.05628934e-04 3.48370342e+02 -9.25575431e+00 1.83623751e+02 6.39105510e-03 1.17755543e-02 1.25006013e+02 -0.0012 0.0005 0.0019 4.7094 5.2301 16.0480 18.3427 25.0151 37.1335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9897 25.0150 37.1107 48.7939 53.1119 69.0134 72.7024 86.6523 92.0099 99.5483 102.9809 127.7550 141.5248 147.3637 150.1442 170.4789 178.7324 226.6969 240.5293 247.3310 286.3302 299.3346 303.0381 346.1954 379.3667 392.0640 409.5447 421.3756 472.8288 481.4563 507.5360 530.4230 632.2481 637.9289 676.4478 723.5209 730.3751 752.5257 752.6144 780.5909 797.9371 800.1072 820.3116 831.1467 837.9927 851.2282 867.2323 888.8924 945.1903 972.1152 984.4026 993.5148 994.7044 1012.8406 1014.8994 1024.8062 1047.4819 1057.2193 1070.2534 1079.6526 1081.1483 1099.2400 1111.4747 1119.0489 1136.8268 1137.4882 1156.1768 1181.7772 1190.5561 1219.8047 1229.3672 1248.3523 1253.9344 1259.7855 1264.5332 1283.7838 1286.0240 1288.1227 1298.3537 1300.1544 1307.1429 1318.3783 1341.7426 1356.1948 1358.5107 1360.3611 1371.9993 1375.7361 1388.5642 1400.7658 1444.1110 1462.7693 1462.9952 1463.7820 1467.2102 1470.6963 1473.1082 1474.8270 1476.1482 1477.6284 1484.1970 1487.9262 1489.2451 1499.9969 1529.5717 1571.0796 1611.7297 1634.1873 2935.0522 2951.2928 2952.3654 2957.0201 2959.9193 2967.2952 2970.2491 2971.1179 2973.2584 2985.6510 2993.0321 2993.6620 3004.8474 3005.1556 3018.1267 3032.6185 3044.6915 3061.5765 3067.5063 3070.5614 3089.5073 3103.4553 3113.9968 3142.9482 3163.3252 3171.5799 3559.9271 4.3926 4.3512 3.6982 1.7484 2.6643 4.0750 2.4511 4.0919 1.8319 4.0324 2.8554 2.0160 2.3146 4.5900 2.1558 2.7932 3.9304 1.1292 4.3370 1.2580 4.4586 4.2695 3.6936 4.0793 1.1959 4.0786 3.5391 2.7991 4.2680 3.2071 2.7980 3.9450 7.0338 6.5883 4.0373 1.0611 1.0801 2.6156 1.3601 6.0528 1.1743 1.1028 1.2594 4.7331 1.7962 4.1420 1.2128 1.8940 1.1933 1.3492 1.3472 4.2677 3.4511 4.1142 1.1077 2.3019 3.3948 5.1407 2.7064 2.5357 2.0660 2.5959 2.2040 1.8505 1.4675 2.1681 1.5327 1.1503 1.6316 1.2978 1.3624 1.1328 2.4435 1.4133 1.2336 1.0289 1.4291 1.1304 1.0921 1.1093 1.3251 1.5529 1.5068 1.5985 1.5939 1.4980 1.8052 3.0178 1.2177 1.2755 4.2106 1.0763 1.0707 1.0405 1.0923 1.1667 1.5412 1.0598 1.0425 1.0939 1.0888 1.0724 1.0931 1.1002 3.3787 5.0794 9.9751 6.6608 1.0571 1.0589 1.0590 1.0591 1.0590 1.0587 1.0583 1.0368 1.1027 1.0969 1.0358 1.0992 1.1022 1.0581 1.1043 1.1050 1.1049 1.1064 1.1008 1.0993 1.0985 1.1023 1.0897 1.0874 1.0960 1.0948 1.0769 0.0007 0.0016 0.0030 0.0025 0.0044 0.0114 0.0076 0.0181 0.0091 0.0235 0.0178 0.0194 0.0273 0.0587 0.0286 0.0478 0.0740 0.0342 0.1478 0.0453 0.2154 0.2254 0.1998 0.2881 0.1014 0.3694 0.3497 0.2928 0.5622 0.4380 0.4247 0.6539 1.6566 1.5797 1.0884 0.3273 0.3395 0.8727 0.4539 2.1730 0.4405 0.4160 0.4993 1.9264 0.7432 1.7683 0.5374 0.8817 0.6281 0.7512 0.7692 2.4820 2.0119 2.4867 0.6722 1.4244 2.1946 3.3853 1.8265 1.7414 1.4228 1.8481 1.6042 1.3653 1.1174 1.6528 1.2071 0.9465 1.3626 1.1377 1.2132 1.0401 2.2636 1.3215 1.1622 0.9991 1.3925 1.1051 1.0846 1.1048 1.3340 1.5903 1.5982 1.7322 1.7332 1.6333 2.0021 3.3653 1.3833 1.4745 5.1736 1.3569 1.3502 1.3136 1.3854 1.4868 1.9705 1.3582 1.3385 1.4071 1.4132 1.3989 1.4284 1.4585 4.6574 7.3869 15.2670 10.4804 5.3653 5.4340 5.4385 5.4564 5.4664 5.4919 5.5009 5.3925 5.7434 5.7610 5.4668 5.8041 5.8634 5.6302 5.9269 5.9875 6.0347 6.1103 6.1026 6.1064 6.1777 6.2551 6.2260 6.3286 6.4616 6.4883 8.0408 0.0152 0.2017 0.6032 0.4121 0.0012 0.3011 2.7597 0.0068 0.1462 1.6676 0.8606 0.2997 1.2109 0.2142 0.0349 4.9582 0.7819 0.0000 3.2793 0.4432 2.1775 3.4493 0.6245 12.6554 85.2470 1.6674 0.4273 3.3174 1.1771 0.8030 6.5815 3.3040 1.8972 16.7548 27.4430 15.0872 0.1118 18.7505 0.0037 21.6890 0.0102 1.6177 2.0567 4.1953 66.1837 6.6602 0.1222 4.2846 1.0331 0.7861 0.5101 1.7837 22.7262 6.2269 0.0921 10.3210 25.7430 452.2496 1.1204 0.3359 0.4477 0.6226 2.0255 16.8000 5.2281 16.7457 0.1204 226.2343 0.0994 21.7470 0.0017 0.0236 341.5733 52.9304 0.0352 0.1206 26.7331 0.8227 0.0909 0.0091 1.6292 20.8368 14.1987 0.4970 1.5081 5.2213 27.3624 181.9929 11.4355 18.2112 9.1267 0.1407 0.2512 11.4069 4.9536 5.6548 10.6904 5.0502 12.5751 5.1508 0.7121 15.0833 24.9856 64.9191 181.4224 58.4807 406.4343 357.7076 48.4531 0.1643 0.4995 5.5360 1.1586 1.8403 217.9838 36.5365 19.0931 0.1064 26.4585 0.4712 1.7188 29.7986 5.1599 3.6540 188.0407 10.8033 100.7279 54.1716 37.9019 49.1848 19.6456 5.7308 18.3635 2.9803 56.6889 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 -0.17 0.00 0.00 0.14 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.17 0.00 0.00 0.20 0.04 -0.02 -0.02 -0.04 0.02 -0.02 -0.03 0.02 -0.13 0.03 -0.02 -0.13 0.05 -0.02 -0.02 -0.05 0.02 -0.02 0.02 -0.01 -0.12 -0.02 0.01 -0.12 0.05 -0.02 0.11 -0.05 0.02 0.11 0.02 -0.02 -0.19 -0.01 0.02 -0.19 -0.05 0.02 0.12 0.05 -0.02 0.12 0.00 0.00 -0.17 0.00 0.00 0.27 0.05 -0.02 0.25 -0.05 0.02 0.25 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 0.00 -0.05 0.01 0.18 0.05 -0.01 0.18 0.00 0.00 0.26 0.04 -0.01 0.18 -0.04 0.01 0.18 -0.01 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