Gaussian 09 GINC-KIMIK2030 CBGUSER 000191408 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.2166999999999 0 1 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,11,12,4,5,6,7,9,10,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.3,18.3,20.1/rA:41NN1CCCCCC3CC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s1;s2s3;s8;s8;s9;s11;s12;s13;s13;s14s15;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12335.inp" -scrdir="/scratch/" chk=000191408.chk nprocshared=4 mem=7GB #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 000191408 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 6 7 9 10 4 5 8 10 6 22 23 7 24 25 26 27 28 29 11 12 13 30 31 14 32 15 33 16 17 18 34 18 35 19 36 20 37 38 21 39 21 40 41 1.5003 1.5012 1.5025 1.155 1.5514 1.5517 1.5275 1.4768 1.5353 1.1061 1.1098 1.5359 1.1097 1.1061 1.1143 1.1117 1.1122 1.1125 1.4011 1.4057 1.5107 1.1165 1.1129 1.3994 1.0903 1.3958 1.0906 1.4035 1.4023 1.3966 1.0895 1.399 1.0891 1.3964 1.0908 1.3982 1.0878 1.0883 1.3993 1.0886 1.3979 1.0886 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 4 4 4 5 5 8 3 3 3 6 6 22 3 3 3 7 7 24 1 1 1 4 4 26 1 1 1 5 5 28 3 3 11 1 1 1 13 13 30 8 8 14 8 8 15 9 9 16 11 11 18 12 12 18 13 13 19 13 13 20 14 14 15 16 16 21 17 17 21 19 19 20 1 1 1 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 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 9 9 5 8 10 8 10 10 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 11 12 12 13 30 31 30 31 31 14 32 32 15 33 33 16 17 17 18 34 34 18 35 35 19 36 36 20 37 37 15 38 38 21 39 39 21 40 40 20 41 41 110.6281 110.8103 109.9695 109.4742 110.1858 107.9865 109.6938 108.1419 111.3065 111.9574 110.2787 109.1909 110.0563 109.0019 106.1761 111.9533 109.0587 110.2638 109.1036 110.0626 106.222 109.638 107.8002 112.9986 109.1736 110.4043 106.694 109.5149 113.0717 108.0138 110.2164 109.0417 106.8596 122.1041 118.846 119.049 110.656 107.8212 112.8198 108.1881 110.8441 106.265 120.3044 121.1272 118.5684 120.5227 120.0395 119.4378 120.3268 119.9459 119.711 120.3812 119.5797 120.0391 120.1617 119.8608 119.9775 120.0608 119.386 120.5493 119.9806 120.3643 119.655 119.5808 120.2538 120.1654 120.1841 119.8761 119.9398 120.2378 119.7834 119.9788 119.8251 120.0679 120.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 2 2 10 10 3 3 17 17 -1 -2 178.3628 estimate D2E/DX2|estimate D2E/DX2 179.4664 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 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 5 5 10 10 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 12 12 3 3 11 11 1 1 30 30 31 31 8 8 32 32 8 8 33 33 9 9 17 17 9 9 16 16 11 11 34 34 12 12 35 35 13 13 36 36 13 13 37 37 16 16 39 39 17 17 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 26 27 4 26 27 5 28 29 5 28 29 13 30 31 13 30 31 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 11 12 11 12 11 12 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 14 32 14 32 15 33 15 33 16 17 16 17 16 17 18 34 18 34 18 35 18 35 19 36 19 36 20 37 20 37 15 38 15 38 14 38 14 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 -61.6925 179.5689 61.9214 176.0683 57.3297 -60.3178 61.7299 -61.6004 -179.6349 -175.54 61.1297 -56.9049 -66.2758 175.5868 58.5575 171.1017 52.9642 -64.0651 -52.3483 -175.2475 68.4519 -173.0679 64.0328 -52.2677 65.1704 -57.7288 -174.0293 52.4556 -68.3803 175.3493 173.4739 52.6379 -63.6324 -64.9656 174.1984 57.928 -122.6 57.7471 116.8122 -62.8407 -2.8296 177.5175 57.2392 175.1255 -67.8845 -179.7355 -61.8493 55.1407 -63.6705 54.2158 171.2058 -57.3788 67.6211 -175.3746 63.431 -171.569 -54.5647 179.6135 -55.3866 61.6177 -179.7715 0.2447 -0.1193 179.8969 179.7714 -0.2868 0.1078 -179.9504 -49.2282 132.2435 68.6852 -109.8431 -175.1757 6.296 0.0603 -179.9363 -179.9555 0.0479 -0.0367 179.9558 -179.9788 0.0137 -178.448 2.2676 0.0837 -179.2006 178.28 -1.6752 -0.2574 179.7874 0.0122 -179.986 -179.9912 0.0106 -0.0239 179.9743 179.9837 -0.0182 0.1416 -179.9178 179.4175 -0.6419 0.2069 -179.8479 -179.8376 0.1076 -0.1929 179.8288 179.8665 -0.1117 0.0184 179.9966 -179.9267 0.0516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12029 LenP2D= 38476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.05D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00397 0.00489 0.00492 0.00641 0.00763 0.01278 0.01392 0.01498 0.02046 0.02065 0.02080 0.02081 0.02086 0.02093 0.02102 0.02104 0.02107 0.02110 0.02113 0.02115 0.02118 0.02119 0.02121 0.02123 0.02129 0.03233 0.03933 0.04213 0.04751 0.04841 0.04964 0.05293 0.05631 0.05783 0.06112 0.06338 0.06887 0.07358 0.07960 0.08093 0.08310 0.08434 0.08929 0.08957 0.09257 0.09346 0.09940 0.12423 0.13262 0.13925 0.15887 0.15937 0.15977 0.16000 0.16000 0.16000 0.16000 0.16003 0.16016 0.16029 0.16456 0.16890 0.19229 0.20593 0.21981 0.22000 0.22007 0.22024 0.22567 0.23412 0.23504 0.24166 0.24718 0.26931 0.27223 0.27685 0.28889 0.29541 0.30249 0.31531 0.31736 0.31996 0.32212 0.32265 0.32379 0.32411 0.32518 0.32543 0.32648 0.33013 0.33074 0.33790 0.34729 0.34784 0.34873 0.34906 0.34939 0.34978 0.35002 0.35038 0.35085 0.35296 0.36092 0.41617 0.41659 0.41745 0.42297 0.45155 0.45377 0.45629 0.45762 0.45945 0.46125 0.46319 0.51192 1.19217 RFO step: Lambda=-1.03273596D-07. 1 2 0.00110852 0.00000066 0.00000037 0.00000013 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 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 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 2.80547 2.80330 2.80460 2.25507 2.96976 2.96990 2.92312 2.80478 2.90811 2.08834 2.08716 2.90913 2.08746 2.08846 2.08690 2.11666 2.11688 2.09047 2.67722 2.68402 2.88379 2.09590 2.11584 2.67182 2.07050 2.66624 2.07209 2.68004 2.67642 2.66834 2.07053 2.67285 2.07072 2.66851 2.07085 2.67285 2.07404 2.07031 2.67502 2.07171 2.67131 2.07117 2.07097 1.94233 1.96023 1.95715 1.88215 1.94003 1.88784 1.93594 1.88689 1.92910 1.95905 1.91312 1.88174 1.92301 1.90233 1.88254 1.95878 1.88094 1.91404 1.89988 1.92372 1.88447 1.93696 1.89200 1.93998 1.90618 1.91562 1.87151 1.93443 1.94944 1.89318 1.91263 1.90216 1.87025 2.13486 2.08002 2.06830 1.97553 1.86534 1.95224 1.90292 1.90520 1.85800 2.10722 2.09099 2.08497 2.10848 2.09946 2.07524 2.10447 2.10340 2.07462 2.10055 2.08663 2.09601 2.09922 2.08888 2.09509 2.10415 2.06747 2.11148 2.10702 2.08606 2.09010 2.08261 2.10100 2.09958 2.09873 2.09204 2.09242 2.09559 2.09221 2.09537 2.08624 2.09872 2.09822 3.12102 3.13530 -1.04233 -3.13568 1.09482 3.03026 0.93691 -1.11578 1.04430 -1.09387 3.13192 -3.02661 1.11841 -0.93899 -1.19763 2.99044 0.96336 2.88296 0.78785 -1.23924 -0.90717 -3.05010 1.18819 -3.03276 1.10749 -0.93740 1.12958 -1.01335 -3.05825 0.91033 -1.18129 3.05465 3.03846 0.94683 -1.10041 -1.12703 3.06452 1.01728 -2.10085 1.04325 2.08839 -1.05070 -0.00429 3.13980 0.99005 3.07492 -1.16117 3.12740 -1.07092 0.97618 -1.09329 0.99158 3.03867 -0.99577 1.16365 -3.07800 1.08478 -3.03898 -0.99745 -3.13462 -0.97520 1.06633 -3.13928 0.00213 -0.00018 3.14124 3.13916 -0.00272 -0.00002 3.14128 -0.71363 2.46862 1.35990 -1.74104 -2.90017 0.28208 0.00032 -3.14131 -3.14109 0.00047 0.00007 3.14119 -3.14124 -0.00012 -3.09812 0.05712 0.00348 -3.12447 3.09411 -0.05023 -0.00751 3.13134 -0.00027 -3.14137 3.14136 0.00026 0.00008 3.14118 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0.00003 -0.00006 -0.00001 -0.00001 -0.00003 0.00008 0.00006 0.00007 0.00009 0.00002 0.00004 0.00018 0.00011 0.00015 0.00004 0.00011 0.00018 0.00005 0.00002 -0.00005 -0.00010 0.00002 -0.00008 -0.00002 -0.00008 -0.00001 0.00005 0.00004 -0.00001 -0.00006 0.00001 -0.00003 -0.00007 0.00005 -0.00008 -0.00003 -0.00004 -0.00005 0.00000 -0.00005 -0.00009 -0.00002 -0.00007 -0.00003 -0.00006 -0.00002 -0.00010 -0.00002 -0.00004 -0.00007 -0.00004 -0.00006 -0.00004 -0.00003 -0.00014 0.00009 -0.00002 -0.00013 0.00014 0.00001 0.00017 -0.00005 -0.00015 -0.00013 -0.00001 -0.00016 0.00005 0.00003 0.00023 -0.00010 -0.00008 -0.00009 0.00002 0.00002 0.00023 0.00005 0.00008 -0.00006 0.00002 -0.00010 0.00002 0.00003 -0.00008 0.00011 -0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00003 -0.00010 0.00007 0.00006 -0.00001 0.00000 -0.00013 0.00012 -0.00001 0.00009 -0.00009 0.00007 0.00000 -0.00007 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00005 -0.00009 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00008 0.00012 -0.00002 -0.00012 -0.00016 0.00004 -0.00006 -0.00010 0.00001 0.00010 0.00008 0.00001 0.00011 0.00008 -0.00091 -0.00099 -0.00090 -0.00079 -0.00086 -0.00077 -0.00033 -0.00029 -0.00047 -0.00054 -0.00050 -0.00068 -0.00045 -0.00041 -0.00059 0.00034 0.00042 0.00024 0.00054 0.00062 0.00043 0.00042 0.00050 0.00032 -0.00081 -0.00122 -0.00085 -0.00126 -0.00080 -0.00121 0.00025 0.00039 0.00036 0.00018 0.00033 0.00030 0.00051 0.00065 0.00062 -0.00024 -0.00036 -0.00039 -0.00039 -0.00050 -0.00054 -0.00008 -0.00019 -0.00023 -0.00016 -0.00018 0.00025 0.00023 0.00020 0.00001 -0.00020 -0.00038 0.00009 0.00002 0.00011 0.00004 0.00017 0.00010 -0.00011 -0.00009 -0.00009 -0.00008 0.00001 -0.00001 0.00019 0.00017 0.00000 -0.00022 0.00007 -0.00015 0.00008 0.00009 0.00001 0.00002 -0.00008 -0.00005 -0.00010 -0.00007 0.00013 0.00010 0.00015 0.00012 -0.00008 -0.00019 0.00014 0.00004 -0.00008 -0.00002 -0.00009 -0.00002 0.00002 -0.00003 0.00012 0.00007 0.00006 0.00011 0.00000 0.00005 2.80565 2.80341 2.80475 2.25510 2.96988 2.97009 2.92317 2.80479 2.90807 2.08824 2.08718 2.90905 2.08744 2.08838 2.08689 2.11671 2.11692 2.09046 2.67716 2.68403 2.88376 2.09584 2.11589 2.67174 2.07046 2.66620 2.07204 2.68004 2.67637 2.66825 2.07050 2.67278 2.07069 2.66845 2.07084 2.67274 2.07403 2.07027 2.67495 2.07166 2.67125 2.07113 2.07094 1.94219 1.96032 1.95713 1.88201 1.94018 1.88785 1.93611 1.88684 1.92895 1.95893 1.91311 1.88158 1.92306 1.90236 1.88277 1.95868 1.88086 1.91396 1.89991 1.92374 1.88471 1.93701 1.89208 1.93992 1.90620 1.91552 1.87153 1.93446 1.94936 1.89329 1.91258 1.90214 1.87025 2.13486 2.08004 2.06829 1.97554 1.86530 1.95214 1.90299 1.90526 1.85799 2.10723 2.09086 2.08510 2.10847 2.09956 2.07516 2.10454 2.10340 2.07454 2.10056 2.08661 2.09601 2.09921 2.08890 2.09508 2.10418 2.06743 2.11149 2.10707 2.08597 2.09014 2.08262 2.10099 2.09958 2.09871 2.09203 2.09244 2.09558 2.09223 2.09536 2.08625 2.09875 2.09818 3.12110 3.13543 -1.04236 -3.13580 1.09466 3.03029 0.93685 -1.11588 1.04431 -1.09376 3.13200 -3.02660 1.11852 -0.93891 -1.19854 2.98945 0.96246 2.88218 0.78698 -1.24001 -0.90749 -3.05040 1.18772 -3.03330 1.10698 -0.93808 1.12914 -1.01377 -3.05884 0.91068 -1.18087 3.05489 3.03899 0.94745 -1.09998 -1.12661 3.06503 1.01760 -2.10166 1.04203 2.08754 -1.05196 -0.00509 3.13859 0.99030 3.07532 -1.16081 3.12758 -1.07059 0.97647 -1.09279 0.99222 3.03929 -0.99602 1.16329 -3.07840 1.08439 -3.03948 -0.99799 -3.13470 -0.97539 1.06611 -3.13944 0.00196 0.00007 3.14147 3.13936 -0.00270 -0.00022 3.14090 -0.71354 2.46865 1.36001 -1.74100 -2.90001 0.28218 0.00021 -3.14140 -3.14118 0.00039 0.00008 3.14119 -3.14105 0.00006 -3.09812 0.05690 0.00355 -3.12462 3.09419 -0.05013 -0.00750 3.13136 -0.00035 -3.14142 3.14126 0.00019 0.00021 3.14128 -3.14090 0.00017 0.00255 -3.14096 3.13038 -0.01313 0.00536 3.14078 -3.13349 0.00193 -0.00475 3.14083 3.13876 0.00116 0.00083 3.13843 -3.13458 0.00302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.005106 0.001109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.528830e-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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 6 7 9 10 4 5 8 10 6 22 23 7 24 25 26 27 28 29 11 12 13 30 31 14 32 15 33 16 17 18 34 18 35 19 36 20 37 38 21 39 21 40 41 1.4846 1.4834 1.4841 1.1933 1.5715 1.5716 1.5468 1.4842 1.5389 1.1051 1.1045 1.5394 1.1046 1.1052 1.1043 1.1201 1.1202 1.1062 1.4167 1.4203 1.526 1.1091 1.1197 1.4139 1.0957 1.4109 1.0965 1.4182 1.4163 1.412 1.0957 1.4144 1.0958 1.4121 1.0958 1.4144 1.0975 1.0956 1.4156 1.0963 1.4136 1.096 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 6 6 7 4 4 4 5 5 8 3 3 3 6 6 22 3 3 3 7 7 24 1 1 1 4 4 26 1 1 1 5 5 28 3 3 11 1 1 1 13 13 30 8 8 14 8 8 15 9 9 16 11 11 18 12 12 18 13 13 19 13 13 20 14 14 15 16 16 21 17 17 21 19 19 20 1 1 1 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 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 9 9 5 8 10 8 10 10 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 11 12 12 13 30 31 30 31 31 14 32 32 15 33 33 16 17 17 18 34 34 18 35 35 19 36 36 20 37 37 15 38 38 21 39 39 21 40 40 20 41 41 111.287 112.3128 112.1365 107.839 111.1558 108.1652 110.9215 108.1107 110.5292 112.2455 109.6138 107.8158 110.1804 108.9957 107.8615 112.2298 107.7697 109.6666 108.8553 110.2209 107.9723 110.9798 108.4034 111.1528 109.2163 109.7571 107.2296 110.8349 111.6948 108.4712 109.5857 108.9855 107.1575 122.3183 119.1764 118.5051 113.1894 106.8758 111.8551 109.0292 109.1599 106.4555 120.735 119.8049 119.4601 120.8068 120.2905 118.9028 120.5773 120.5159 118.8667 120.3524 119.5549 120.0927 120.2763 119.6838 120.0399 120.5592 118.4574 120.9787 120.7232 119.5226 119.7539 119.3245 120.3785 120.297 120.2481 119.865 119.8868 120.0684 119.8747 120.0559 119.5327 120.2478 120.219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 2 10 3 17 -1 178.8211 -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 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 5 5 10 10 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 12 12 3 3 11 11 1 1 30 30 31 31 8 8 32 32 8 8 33 33 9 9 17 17 9 9 16 16 11 11 34 34 12 12 35 35 13 13 36 36 13 13 37 37 16 16 39 39 17 17 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 26 27 4 26 27 5 28 29 5 28 29 13 30 31 13 30 31 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 11 12 11 12 11 12 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 14 32 14 32 15 33 15 33 16 17 16 17 16 17 18 34 18 34 18 35 18 35 19 36 19 36 20 37 20 37 15 38 15 38 14 38 14 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 -59.7214 -179.6611 62.7283 173.6209 53.6811 -63.9294 59.8339 -62.674 179.4457 -173.4117 64.0803 -53.8 -68.6191 171.3397 55.1964 165.1815 45.1402 -71.003 -51.9768 -174.758 68.0783 -173.7644 63.4544 -53.7093 64.7204 -58.0609 -175.2246 52.1583 -67.6831 175.0185 174.0909 54.2495 -63.0489 -64.5743 175.5843 58.2859 -120.3699 59.7737 119.6559 -60.2005 -0.2461 179.8975 56.7259 176.1801 -66.53 179.1867 -61.3591 55.9308 -62.6412 56.8131 174.1029 -57.0537 66.6722 -176.3567 62.1532 -174.1209 -57.1498 -179.6006 -55.8747 61.0964 -179.8674 0.1222 -0.0101 179.9795 179.8609 -0.1558 -0.001 179.9823 -40.8877 141.4417 77.9164 -99.7541 -166.1676 16.1619 0.0184 -179.9837 -179.9712 0.0267 0.0039 179.977 -179.9797 -0.0066 -177.509 3.2725 0.1995 -179.019 177.2794 -2.8777 -0.4305 179.4124 -0.0154 -179.9871 179.9868 0.015 0.0043 179.9761 -179.9687 0.0031 0.1509 -179.9532 179.3495 -0.7546 0.3115 179.9546 -179.531 0.1121 -0.2733 179.9583 179.8308 0.0624 0.044 179.8125 -179.5985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.2166999999999 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4.082497 3.416597 4.017107 2.734578 5.017206 4.971626 4.005062 4.910359 6.370174 4.974439 6.187147 7.403770 7.329791 3.821906 2.619390 0.000000 3.445451 3.530284 2.204636 3.507626 1.105166 3.931225 2.183436 2.834999 4.634773 2.704301 3.632012 3.478352 5.908428 4.722364 4.603575 6.167864 7.126160 5.135781 7.534866 8.341676 8.523910 4.361724 3.824645 1.787454 0.000000 2.111582 4.719827 3.530833 2.169452 3.922722 1.104341 3.395686 4.732040 2.650116 4.026489 5.827919 5.126029 2.664721 7.011588 6.437766 2.970531 3.451071 7.280906 3.916820 4.298461 4.498029 2.518206 2.470224 4.133052 4.969114 0.000000 2.158409 3.146892 2.884126 2.188190 3.367681 1.120088 2.751456 4.323367 2.780153 2.737231 5.164009 5.169507 3.560752 6.511064 6.513361 4.318514 4.225972 7.097885 5.448774 5.380558 5.909612 2.499284 3.094654 4.038208 4.185725 1.790794 0.000000 2.164263 3.140675 2.883058 3.371343 2.186528 2.758906 1.120204 4.318784 2.785340 2.732855 5.153581 5.167843 4.257608 6.499457 6.508622 5.031163 5.198849 7.088779 6.416647 6.552408 7.076648 4.185945 4.047271 3.092461 2.497450 3.757201 2.586005 0.000000 2.112863 4.715926 3.530955 3.926022 2.168338 3.398197 1.106228 4.728272 2.648441 4.024125 5.817223 5.125580 3.987538 6.998792 6.433015 4.427049 5.172611 7.270646 5.826775 6.414579 6.693833 4.970687 4.143807 2.468136 2.515051 4.210842 3.752144 1.791570 0.000000 2.094863 5.877516 4.909036 4.585347 3.983888 3.392725 2.559452 6.289197 1.109105 5.315449 7.467099 6.625831 2.159307 8.713642 8.001794 2.976850 3.133219 8.955305 4.255721 4.368367 4.824603 5.506450 4.762278 4.160382 4.635638 3.689267 3.719676 2.941619 2.260159 0.000000 2.166436 5.021580 4.693711 4.188567 4.271698 2.722336 2.844219 6.214864 1.119653 4.707140 7.228882 6.835904 2.168866 8.577606 8.246600 3.457642 2.637138 9.032571 4.621340 4.046725 4.860964 4.849701 4.698203 4.769240 4.975551 2.960570 2.565712 2.710873 3.155827 1.785293 0.000000 5.728068 2.774796 2.810999 3.950774 3.941363 5.093456 5.085129 2.179601 7.055919 2.439135 1.095659 3.435133 8.076370 2.173306 3.914833 8.331735 9.072781 3.439263 9.508246 10.169282 10.370589 3.816031 4.538371 4.532899 3.799888 5.956400 4.994881 4.982075 5.943556 7.550415 7.113038 0.000000 4.244495 5.378223 2.757197 2.958024 2.962983 4.176663 4.182739 2.188762 5.666200 4.198707 3.438570 1.096505 6.196735 3.913682 2.165291 5.728559 7.509640 3.435437 6.716378 8.293312 7.949031 3.536727 2.258854 2.266243 3.540636 4.671721 5.012195 5.015847 4.678812 5.995246 6.389728 4.351732 0.000000 7.746230 5.262405 4.769417 5.761015 5.750161 7.150706 7.141741 3.447632 9.175402 4.856270 2.174345 3.912972 10.075935 1.095676 3.435373 10.076540 11.166591 2.178479 11.153794 12.153321 12.151230 5.543611 5.979342 5.972854 5.523026 7.891359 7.258128 7.244198 7.875784 9.621478 9.390744 2.493183 5.009353 0.000000 6.718125 6.986736 4.732549 5.126539 5.124093 6.523627 6.523912 3.450320 8.149147 5.931519 3.914974 2.173168 8.637448 3.434733 1.095777 8.054581 9.932649 2.180145 8.891502 10.628310 10.159483 5.350524 4.497985 4.498161 5.342710 6.967558 7.263217 7.260363 6.965211 8.450272 8.848486 5.010600 2.483540 4.344925 0.000000 2.669462 6.910191 4.981508 4.044552 4.477198 3.364897 3.861223 5.945403 2.739944 5.989172 7.326305 5.727691 2.166410 8.319166 6.950076 1.095848 3.426706 8.163320 2.188142 3.919408 3.450761 4.856898 3.552703 4.046420 5.469420 3.041433 4.330985 4.752330 3.926492 3.020052 3.795747 7.759960 4.800354 9.359535 7.098359 0.000000 4.041406 7.046082 6.701493 5.788898 6.449600 4.269618 5.102320 8.158830 2.756160 6.778564 9.216623 8.636966 2.177715 10.527331 10.021120 3.435977 1.097536 10.896113 3.917545 2.178519 3.442465 6.233693 6.126256 6.767210 7.264789 3.853389 4.187265 5.083572 5.319502 3.305275 2.379151 9.134392 8.067398 11.360712 10.515341 4.331470 0.000000 8.152151 6.962290 5.493402 6.223679 6.215402 7.727519 7.721928 3.946989 9.636110 6.197139 3.445767 3.443647 10.324131 2.181441 2.182723 9.980283 11.545187 1.095560 10.912929 12.366206 12.078808 6.161229 5.979897 5.975346 6.143941 8.312520 8.177921 8.168027 8.301090 10.006857 10.120172 4.344310 4.338135 2.515433 2.515653 9.109582 11.961922 0.000000 5.012931 9.083036 7.216997 6.003195 6.935211 5.332692 6.333444 8.052118 4.732822 8.205080 9.408171 7.673498 3.448890 10.292966 8.733272 2.176631 3.916326 9.997715 1.096300 3.438398 2.179964 6.530297 5.409421 6.452134 7.958538 4.575951 6.208371 7.136107 6.403578 5.060826 5.588385 9.887533 6.704950 11.335296 8.698006 2.522136 5.013833 10.852049 0.000000 5.852507 9.174109 8.489030 7.288035 8.338971 5.937425 7.149236 9.795966 4.732442 8.787533 10.938524 10.031974 3.450095 12.142855 11.330396 3.919721 2.178567 12.328367 3.439583 1.096018 2.179784 7.604752 7.358275 8.425482 9.276807 5.145629 6.097537 7.348922 7.332623 5.227064 4.727022 10.990997 9.327097 13.031123 11.656637 5.015359 2.505025 13.335497 4.346830 0.000000 6.225419 10.038813 8.706074 7.381879 8.540096 6.360986 7.634580 9.759434 5.467397 9.384872 11.027713 9.639181 3.942171 12.049453 10.790592 3.445410 3.444258 11.948363 2.183522 2.181446 1.095912 7.735512 7.078544 8.308730 9.565936 5.441064 6.914198 8.167043 7.762522 5.896199 5.936084 11.320608 8.777395 13.027710 10.887534 4.359258 4.348610 12.858426 2.513891 2.514114 0.000000 0.7190149 0.1366590 0.1240993 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= 239 240 241 241 241 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11958 LenP2D= 38191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.72D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -844.026182984509 -844.119764199948 -0.093581215440 -844.248235563785 -0.128471363837 -843.525636368415 0.722599195370 -844.230928734690 -0.705292366275 -844.327540243025 -0.096611508336 -844.327719803006 -0.000179559981 -844.327832765919 -0.000112962913 -844.327848262054 -0.000015496135 -844.327966461036 -0.000118198982 -844.327966607968 -0.000000146932 -844.327966792085 -0.000000184117 -844.327967059122 -0.000000267037 -844.327967118353 -0.000000059231 -844.327967120188 -0.000000001835 -844.327967120285 -0.000000000096 -844.327967120290 -0.000000000005 -844.327967120 17 8.405263888314e+02 -5.034177330866e+03 1.812446727536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36771588e-01 -9.79887367e-01 -5.97310691e-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 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 -0.001124352 0.017171946 0.002248865 0.010119060 0.075871896 0.039890030 0.002995688 -0.000640349 0.000830970 -0.007569262 -0.007131684 0.005031525 -0.003299751 0.001275820 -0.011167833 -0.006223391 -0.010786299 -0.003429531 -0.003948342 -0.009542843 -0.005607141 -0.003316341 0.005672027 0.002391217 0.004957693 -0.005970517 -0.009611479 -0.008818191 -0.071833040 -0.037776481 0.003418148 0.006514497 0.003566124 -0.006253054 -0.002510577 -0.002616384 0.004255155 0.011113836 -0.001182639 0.008640863 0.003561021 0.003277350 -0.001117007 -0.008737962 -0.004283720 0.005171970 -0.002921451 -0.005784635 -0.000562228 0.002971441 0.000967389 0.008978106 -0.005686037 -0.000679691 0.000463283 -0.009279339 -0.003264514 -0.008101411 0.003019632 0.007245912 -0.007383822 -0.006157044 0.003823543 0.000876805 0.001692447 -0.000083656 -0.000180801 0.004392714 -0.000666708 -0.001078980 0.001741966 0.003567216 0.000633137 0.000843697 0.001531391 0.004027808 0.003377819 -0.002864055 0.000158701 0.004757440 -0.000889988 -0.000849631 0.002215987 0.003545696 0.000655288 -0.000626342 0.003543087 0.004433029 -0.000344872 0.003239367 0.001048054 0.001206541 0.002867760 -0.002155611 0.003365858 0.001182169 -0.002640815 -0.001990967 -0.001598564 0.003699159 0.001465025 0.001419177 -0.000258636 -0.004115071 -0.001880679 0.002767795 0.000110260 -0.001728609 0.001152501 0.005824327 0.001320739 0.004194170 -0.002752715 -0.000326482 -0.000239417 -0.004933270 -0.001626912 -0.003599428 0.001299061 0.003515764 -0.003925942 -0.003504879 0.002064413 0.075871896 0.011612620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.336368288297 -844.336569679209 -0.000201390912 -844.336570110826 -0.000000431617 -844.336664649692 -0.000094538866 -844.336664155934 0.000000493758 -844.336665182229 -0.000001026296 -844.336665269128 -0.000000086899 -844.336665428382 -0.000000159254 -844.336665432689 -0.000000004307 -844.336665432985 -0.000000000296 -844.336665433007 -0.000000000022 -844.336665433 11 8.397951947239e+02 -5.001104919831e+03 1.796307096803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -14.014286 -13.997146 -9.963973 -9.946399 -9.929968 -9.928343 -9.927298 -9.922443 -9.914717 -9.914403 -9.913996 -9.913935 -9.913028 -9.912717 -9.912378 -9.911088 -9.906785 -9.906064 -9.905685 -9.904974 -9.900803 -0.854925 -0.838380 -0.793058 -0.775715 -0.756013 -0.699700 -0.694572 -0.682669 -0.676040 -0.672402 -0.631273 -0.590043 -0.579689 -0.560147 -0.545490 -0.541937 -0.527520 -0.515242 -0.478505 -0.461512 -0.451228 -0.433927 -0.425228 -0.414968 -0.413268 -0.409718 -0.403317 -0.395264 -0.393901 -0.381796 -0.375346 -0.371259 -0.361822 -0.360706 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0.19981 0.23429 1.17436 0.81402 0.75045 0.54265 0.93048 0.89018 0.79898 0.17393 0.09609 0.22695 1.17441 0.81396 0.75653 0.40178 0.86953 0.90451 0.80366 -0.05252 -0.20235 0.08148 1.17441 0.81410 0.75491 0.53180 0.92882 0.88915 0.78595 0.13063 0.01910 0.20610 1.17441 0.81411 0.75377 0.53907 0.90739 0.90819 0.78965 -0.02269 0.17392 0.22190 1.17439 0.81401 0.75134 0.55715 0.89557 0.90836 0.80868 0.17101 0.05921 0.23847 1.17439 0.81406 0.75124 0.55642 0.87567 0.92746 0.80835 0.11838 0.21883 0.20284 1.17442 0.81415 0.75527 0.53882 0.92437 0.89336 0.78511 0.09635 0.06957 0.18962 1.17442 0.81414 0.75487 0.52494 0.87084 0.93124 0.80061 0.02625 0.15981 0.17137 1.17442 0.81415 0.75548 0.52024 0.88513 0.90871 0.80827 0.15888 -0.02409 0.21952 1.17442 0.81417 0.75509 0.53462 0.88296 0.91477 0.80395 0.13265 0.05423 0.17829 0.51158 0.26049 0.51310 0.25788 0.51309 0.26059 0.51170 0.26208 0.51440 0.24549 0.51029 0.26995 0.51022 0.27870 0.51571 0.26722 0.51248 0.26559 0.51159 0.28901 0.51356 0.23188 0.51724 0.25246 0.51565 0.25507 0.51612 0.25685 0.51290 0.22744 0.51616 0.25024 0.51561 0.25278 0.51633 0.25947 0.51619 0.25833 0.51596 0.25629 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 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 -0.081440 -0.015785 0.207068 -0.479687 -0.472794 -0.399516 -0.395396 0.448758 -0.482460 -0.286361 -0.399697 -0.398103 0.449010 -0.234981 -0.259718 -0.378200 -0.447643 -0.241041 -0.228499 -0.220691 -0.245152 0.227936 0.229020 0.226329 0.226220 0.240116 0.219753 0.211076 0.217070 0.221927 0.199399 0.254552 0.230296 0.229287 0.227033 0.259665 0.233602 0.231609 0.224204 0.225481 0.227751 0.00000 -2.64094458e-01 -1.02850503e+00 -5.99951887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6713 -2.6142 -1.5249 3.1000 -115.9090 -127.0846 -126.1492 -9.9449 -6.1390 -2.9595 7.1386 -4.0370 -3.1017 -9.9449 -6.1390 -2.9595 46.3239 -67.5985 4.9282 -32.8328 -36.9823 42.3317 -7.6195 -1.8477 -26.5513 -2.0866 -8833.1359 -1667.4503 -647.7217 -30.2872 -4.6559 -65.5772 -90.6449 212.8896 -87.2924 -1748.1156 -1789.7867 -390.0997 5.5284 -12.7007 -8.3297 0 -844.3366654 8.024E-9 2.566E-5 5.307402,-3.0014002,-2.3060018,-7.3938047,-4.5642312,-2.200295 C01 [X(C19H20N2)] -0.2640945 -1.028505 -0.5999519 @ -0.000016893 -0.000027861 -0.000014361 0.000005004 0.000018728 0.000013837 0.000035671 -0.000024752 0.000024998 -0.000047661 -0.000031687 0.000092517 -0.000037119 0.000042197 -0.000113441 0.000046597 -0.000022917 0.000022206 0.000035519 -0.000020751 -0.000010690 0.000061892 0.000050691 0.000004917 -0.000081218 -0.000002130 -0.000030581 0.000010413 -0.000027754 -0.000022743 0.000035341 -0.000032494 -0.000004572 0.000001318 -0.000010330 -0.000004956 0.000006231 0.000030574 -0.000008509 -0.000038513 -0.000030075 -0.000021896 0.000008536 0.000008723 0.000007866 -0.000038498 -0.000030546 0.000028794 -0.000032811 -0.000058726 0.000002050 -0.000026480 0.000022162 0.000006432 -0.000003833 0.000015341 0.000013134 0.000026413 0.000007430 -0.000005973 0.000025664 0.000015989 -0.000009631 -0.000007059 0.000017235 -0.000033863 0.000004218 0.000006248 -0.000030968 -0.000010514 -0.000000751 0.000024792 -0.000014950 -0.000005265 0.000032986 0.000008446 0.000006985 0.000004942 0.000011134 0.000015615 0.000008303 0.000001241 0.000013036 0.000010901 0.000006183 0.000007508 0.000001356 0.000013891 0.000003109 0.000023436 0.000009359 0.000019363 0.000010901 -0.000022554 -0.000011368 -0.000008275 0.000026857 -0.000010106 0.000010713 -0.000009338 -0.000005388 -0.000006767 0.000002422 0.000010496 0.000004556 -0.000010571 0.000009512 -0.000002391 0.000009437 -0.000006180 -0.000008122 -0.000013058 0.000009379 -0.000006604 -0.000002931 0.000021415 0.000002140 0.000015593 -0.000007576 -0.000006108 0.000006619 0.000014921 -0.000001326 256.2166999999999 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,11,12,4,5,6,7,9,10,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.3,18.3,20.1/rA:41NN1CCCCCC3CC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s1;s2s3;s8;s8;s9;s11;s12;s13;s13;s14s15;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000191408 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,11,12,4,5,6,7,9,10,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.3,18.3,20.1/rA:41NN1CCCCCC3CC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s1;s2s3;s8;s8;s9;s11;s12;s13;s13;s14s15;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13071.inp" -scrdir="/scratch/" chk=000191408-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191408 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000061 0.042738 0.015604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.842680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1520.6659473883 250 584 250 74 74 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 41 41 41 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 0 256.2166999999999 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,11,12,4,5,6,7,9,10,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.3,18.3,20.1/rA:41NN1CCCCCC3CC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s1;s2s3;s8;s8;s9;s11;s12;s13;s13;s14s15;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.387182 0.000000 2.988161 2.677401 0.000000 2.491634 3.495997 1.571531 0.000000 2.488974 3.494791 1.571605 2.540253 0.000000 1.484593 3.771372 2.582455 1.538908 2.930533 0.000000 1.483442 3.767467 2.582723 2.932326 1.539445 2.450238 0.000000 4.373171 3.541173 1.546848 2.572375 2.568827 3.943630 3.941933 0.000000 1.484129 5.329639 4.406142 3.824412 3.820864 2.465704 2.462204 5.840329 0.000000 3.600151 1.193329 1.484224 2.475274 2.474483 3.024882 3.022387 2.491167 4.769885 0.000000 5.579644 3.516616 2.596739 3.687940 3.679479 5.021314 5.014911 1.416724 7.001907 2.831328 0.000000 4.775191 4.922293 2.559717 3.119616 3.118655 4.518302 4.519409 1.420321 6.250604 3.812288 2.438239 0.000000 2.512985 6.502136 5.374481 4.412078 4.974491 3.076493 3.817525 6.696331 1.526039 5.889294 7.929132 6.912811 0.000000 6.823137 4.868493 3.893825 4.855115 4.845593 6.284886 6.277713 2.460392 8.278756 4.244423 1.413867 2.817327 9.135549 0.000000 6.180161 5.962539 3.867638 4.436948 4.432763 5.888552 5.887117 2.461832 7.651209 4.951745 2.819220 1.410915 8.266182 2.439391 0.000000 2.975403 7.188084 5.568841 4.498298 5.167172 3.518908 4.318129 6.668769 2.557740 6.389640 8.001249 6.592874 1.418215 9.068579 7.851323 0.000000 3.736274 7.250558 6.496350 5.458493 6.222532 4.023223 4.980754 7.868727 2.555316 6.808460 9.025866 8.178175 1.416299 10.271416 9.532435 2.440625 0.000000 7.084916 5.947672 4.397886 5.166864 5.159042 6.658340 6.653277 2.851430 8.568868 5.132533 2.451627 2.450205 9.291193 1.412023 1.414411 9.010035 10.505139 0.000000 4.351303 8.430731 6.802133 5.588737 6.512932 4.684306 5.724128 7.808835 3.857383 7.642402 9.138266 7.621014 2.458015 10.138812 8.793263 1.412114 2.820035 9.992006 0.000000 4.907420 8.488650 7.585447 6.392759 7.382732 5.079361 6.242950 8.861181 3.858797 8.000794 10.053184 9.033162 2.460349 11.233329 10.327831 2.823721 1.414410 11.364416 2.444334 0.000000 5.159431 9.022121 7.722677 6.452911 7.511402 5.359870 6.558726 8.838591 4.371558 8.373609 10.107849 8.789559 2.846259 11.176644 9.997624 2.451893 2.449970 11.133913 1.415559 1.413597 0.000000 3.447246 3.528654 2.203839 1.105102 3.506987 2.182398 3.930670 2.841872 4.637786 2.702635 3.647437 3.482782 5.082348 4.740748 4.613817 5.190392 5.952633 5.151995 6.129608 6.793160 6.875295 0.000000 2.754311 4.516997 2.179838 1.104476 2.808140 2.166701 3.337576 2.735094 4.092209 3.417190 4.021748 2.733219 4.448554 4.977100 4.006423 4.183787 5.607897 4.978683 5.178418 6.390224 6.209957 1.786016 0.000000 2.745378 4.516187 2.179409 2.803967 1.104637 3.328759 2.165471 2.734071 4.082497 3.416597 4.017107 2.734577 5.017206 4.971625 4.005062 4.910359 6.370175 4.974439 6.187147 7.403770 7.329791 3.821906 2.619389 0.000000 3.445451 3.530284 2.204636 3.507626 1.105167 3.931225 2.183436 2.834999 4.634773 2.704301 3.632012 3.478352 5.908428 4.722364 4.603576 6.167865 7.126161 5.135781 7.534866 8.341676 8.523910 4.361725 3.824645 1.787455 0.000000 2.111583 4.719827 3.530833 2.169452 3.922722 1.104341 3.395686 4.732040 2.650117 4.026489 5.827919 5.126029 2.664721 7.011588 6.437766 2.970532 3.451072 7.280906 3.916820 4.298462 4.498030 2.518205 2.470223 4.133052 4.969115 0.000000 2.158409 3.146891 2.884125 2.188190 3.367681 1.120088 2.751455 4.323366 2.780153 2.737231 5.164009 5.169507 3.560751 6.511063 6.513361 4.318515 4.225972 7.097885 5.448774 5.380558 5.909612 2.499284 3.094654 4.038207 4.185725 1.790794 0.000000 2.164263 3.140675 2.883058 3.371343 2.186528 2.758907 1.120205 4.318783 2.785341 2.732855 5.153582 5.167843 4.257609 6.499456 6.508622 5.031164 5.198849 7.088779 6.416648 6.552408 7.076648 4.185945 4.047271 3.092461 2.497450 3.757202 2.586005 0.000000 2.112862 4.715927 3.530955 3.926023 2.168337 3.398197 1.106228 4.728271 2.648441 4.024125 5.817224 5.125580 3.987538 6.998792 6.433015 4.427049 5.172611 7.270647 5.826775 6.414579 6.693833 4.970687 4.143807 2.468136 2.515051 4.210842 3.752143 1.791570 0.000000 2.094863 5.877517 4.909037 4.585348 3.983888 3.392726 2.559452 6.289197 1.109105 5.315449 7.467100 6.625831 2.159308 8.713642 8.001795 2.976850 3.133219 8.955305 4.255722 4.368368 4.824603 5.506450 4.762278 4.160383 4.635638 3.689268 3.719676 2.941620 2.260159 0.000000 2.166436 5.021580 4.693712 4.188567 4.271698 2.722336 2.844219 6.214865 1.119654 4.707141 7.228883 6.835905 2.168867 8.577606 8.246600 3.457643 2.637138 9.032572 4.621340 4.046725 4.860964 4.849702 4.698203 4.769241 4.975552 2.960571 2.565712 2.710873 3.155827 1.785294 0.000000 5.728069 2.774796 2.810999 3.950775 3.941363 5.093457 5.085129 2.179601 7.055920 2.439135 1.095660 3.435133 8.076370 2.173306 3.914833 8.331736 9.072781 3.439263 9.508246 10.169283 10.370590 3.816032 4.538371 4.532899 3.799889 5.956400 4.994882 4.982075 5.943556 7.550416 7.113039 0.000000 4.244495 5.378223 2.757197 2.958024 2.962982 4.176663 4.182738 2.188762 5.666199 4.198708 3.438570 1.096505 6.196734 3.913682 2.165292 5.728559 7.509640 3.435438 6.716378 8.293312 7.949031 3.536727 2.258854 2.266243 3.540636 4.671720 5.012195 5.015847 4.678812 5.995246 6.389728 4.351732 0.000000 7.746231 5.262405 4.769417 5.761016 5.750161 7.150706 7.141741 3.447632 9.175402 4.856270 2.174345 3.912972 10.075935 1.095677 3.435372 10.076541 11.166591 2.178479 11.153794 12.153322 12.151231 5.543611 5.979342 5.972854 5.523026 7.891359 7.258128 7.244198 7.875784 9.621479 9.390745 2.493183 5.009353 0.000000 6.718125 6.986736 4.732549 5.126539 5.124093 6.523627 6.523911 3.450320 8.149147 5.931519 3.914974 2.173168 8.637448 3.434733 1.095778 8.054581 9.932649 2.180146 8.891502 10.628310 10.159483 5.350524 4.497985 4.498161 5.342710 6.967557 7.263217 7.260362 6.965211 8.450272 8.848486 5.010601 2.483540 4.344925 0.000000 2.669462 6.910192 4.981508 4.044552 4.477198 3.364897 3.861223 5.945403 2.739944 5.989173 7.326305 5.727691 2.166410 8.319166 6.950077 1.095848 3.426707 8.163320 2.188142 3.919409 3.450762 4.856898 3.552703 4.046421 5.469421 3.041434 4.330985 4.752330 3.926493 3.020053 3.795748 7.759961 4.800353 9.359536 7.098359 0.000000 4.041406 7.046083 6.701493 5.788899 6.449600 4.269618 5.102320 8.158830 2.756160 6.778564 9.216624 8.636966 2.177715 10.527331 10.021120 3.435978 1.097536 10.896114 3.917545 2.178519 3.442465 6.233693 6.126256 6.767210 7.264789 3.853390 4.187265 5.083572 5.319501 3.305275 2.379151 9.134393 8.067397 11.360713 10.515341 4.331471 0.000000 8.152151 6.962290 5.493401 6.223678 6.215402 7.727518 7.721928 3.946989 9.636110 6.197139 3.445766 3.443647 10.324131 2.181441 2.182722 9.980283 11.545187 1.095560 10.912929 12.366206 12.078808 6.161229 5.979897 5.975346 6.143941 8.312520 8.177920 8.168027 8.301090 10.006857 10.120172 4.344310 4.338135 2.515433 2.515653 9.109582 11.961922 0.000000 5.012931 9.083035 7.216997 6.003195 6.935210 5.332692 6.333443 8.052117 4.732822 8.205080 9.408171 7.673498 3.448889 10.292965 8.733272 2.176630 3.916327 9.997715 1.096299 3.438398 2.179963 6.530296 5.409420 6.452134 7.958538 4.575950 6.208370 7.136107 6.403578 5.060826 5.588386 9.887533 6.704950 11.335296 8.698006 2.522136 5.013834 10.852048 0.000000 5.852507 9.174109 8.489031 7.288035 8.338970 5.937425 7.149235 9.795966 4.732442 8.787534 10.938524 10.031974 3.450095 12.142855 11.330396 3.919721 2.178567 12.328367 3.439584 1.096018 2.179784 7.604752 7.358275 8.425482 9.276808 5.145629 6.097537 7.348922 7.332623 5.227064 4.727022 10.990998 9.327096 13.031123 11.656637 5.015360 2.505025 13.335497 4.346830 0.000000 6.225419 10.038813 8.706075 7.381879 8.540096 6.360986 7.634579 9.759434 5.467396 9.384872 11.027713 9.639181 3.942170 12.049453 10.790592 3.445409 3.444258 11.948363 2.183522 2.181445 1.095912 7.735512 7.078544 8.308730 9.565936 5.441065 6.914198 8.167043 7.762522 5.896199 5.936084 11.320609 8.777395 13.027710 10.887534 4.359258 4.348610 12.858425 2.513891 2.514114 0.000000 C19H20N2 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 0 256.2166999999999 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,11,12,4,5,6,7,9,10,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.3,18.3,20.1/rA:41NN1CCCCCC3CC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s1;s2s3;s8;s8;s9;s11;s12;s13;s13;s14s15;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7190149 0.1366590 0.1240993 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= 13861 NPrTT= 70626 LenC2= 11958 LenP2D= 38191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.72D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -844.051248375044 -844.130443778000 -0.079195402956 -844.228178607584 -0.097734829584 -843.717924667903 0.510253939682 -844.285063189185 -0.567138521283 -844.332689540198 -0.047626351013 -844.336297916864 -0.003608376666 -844.336542236943 -0.000244320078 -844.336562482254 -0.000020245311 -844.336675925717 -0.000113443463 -844.336675450908 0.000000474809 -844.336676270397 -0.000000819489 -844.336676358841 -0.000000088444 -844.336676459356 -0.000000100515 -844.336676462174 -0.000000002819 -844.336676462521 -0.000000000347 -844.336676462518 0.000000000003 -844.336676463 17 8.397953162840e+02 -5.001105357302e+03 1.796307417168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129632. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.93D+02 8.14D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.22D+02 2.06D+00. 123 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 8.94D-01 7.46D-02. 123 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 8.75D-04 2.62D-03. 78 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.12D-07 8.22D-05. 7 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.19D-11 4.65D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.58D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 579 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.316 3.088 213.020 10.317 12.029 135.438 406.015 -2.316 444.926 22.660 48.709 239.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3910.900S 2017-10-20T07:41:57.000+02:00 -14.01427 -13.99716 -9.96397 -9.94638 -9.92996 -9.92835 -9.92729 -9.92245 -9.91471 -9.91439 -9.91399 -9.91393 -9.91302 -9.91271 -9.91238 -9.91108 -9.90679 -9.90606 -9.90568 -9.90497 -9.90080 -0.85493 -0.83837 -0.79305 -0.77572 -0.75601 -0.69970 -0.69457 -0.68267 -0.67604 -0.67240 -0.63127 -0.59004 -0.57969 -0.56014 -0.54549 -0.54194 -0.52752 -0.51524 -0.47849 -0.46152 -0.45123 -0.43393 -0.42522 -0.41497 -0.41327 -0.40972 -0.40332 -0.39526 -0.39390 -0.38180 -0.37534 -0.37126 -0.36182 -0.36070 -0.34804 -0.33201 -0.32967 -0.32851 -0.32088 -0.31428 -0.31102 -0.30812 -0.30331 -0.29852 -0.29549 -0.29434 -0.28224 -0.28060 -0.23360 -0.22801 -0.22568 -0.21962 -0.17470 -0.04821 -0.04438 -0.03925 -0.03742 -0.01479 -0.01066 0.06807 0.07258 0.08360 0.08450 0.09243 0.09515 0.09905 0.10314 0.11371 0.12366 0.12527 0.12699 0.13226 0.13342 0.13565 0.14044 0.14630 0.14714 0.15473 0.15800 0.15930 0.16764 0.16990 0.17142 0.17627 0.18845 0.19066 0.20465 0.20593 0.20998 0.21135 0.22130 0.22785 0.23345 0.23912 0.24912 0.26017 0.26394 0.27320 0.27527 0.28150 0.28272 0.29484 0.29608 0.30319 0.31071 0.31675 0.31877 0.32277 0.33345 0.33634 0.33874 0.34462 0.34935 0.35115 0.35559 0.36480 0.36710 0.36957 0.37459 0.38601 0.38934 0.39164 0.39699 0.40407 0.40470 0.41061 0.41191 0.41381 0.42141 0.43515 0.43595 0.44971 0.45105 0.46411 0.46883 0.47444 0.48259 0.48921 0.49484 0.50113 0.51292 0.52516 0.53325 0.54374 0.54584 0.57588 0.58591 0.60159 0.60808 0.61755 0.61952 0.62025 0.63187 0.63522 0.65403 0.66410 0.68831 0.69445 0.71420 0.71930 0.72935 0.75165 0.77935 0.79254 0.82550 0.82839 0.85007 0.88151 0.89615 0.90196 0.90585 0.91756 0.93167 0.93471 0.94503 0.96216 0.96970 0.99838 1.00072 1.00753 1.01805 1.03584 1.04364 1.04964 1.07061 1.08339 1.10492 1.12893 1.14401 1.15500 1.16332 1.17326 1.17797 1.18150 1.23434 1.25601 1.26178 1.27137 1.28871 1.33123 1.33792 1.37801 1.40204 1.41923 1.48297 1.49069 1.49340 1.60516 22.31781 22.34423 22.50224 22.53495 22.55065 22.55638 22.57053 22.58270 22.58367 22.62300 22.63964 22.65666 22.66972 22.67478 22.67901 22.69089 22.72487 22.77612 22.77830 31.50461 31.54677 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 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 -0.081572 -0.015837 0.207304 -0.479780 -0.473030 -0.399758 -0.395049 0.448662 -0.482297 -0.286268 -0.399679 -0.398113 0.449121 -0.235003 -0.259762 -0.378169 -0.447791 -0.241035 -0.228504 -0.220622 -0.245197 0.227967 0.229075 0.226375 0.226215 0.240122 0.219825 0.211032 0.217005 0.221845 0.199410 0.254533 0.230322 0.229319 0.227042 0.259629 0.233655 0.231603 0.224201 0.225441 0.227764 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 -0.081572 -0.015837 0.207304 -0.022738 -0.020440 0.060189 0.032988 0.448662 -0.061042 -0.286268 -0.145147 -0.167790 0.449121 -0.005685 -0.032720 -0.118540 -0.214136 -0.009432 -0.004303 0.004820 -0.017433 0.00000 -2.23598049e-01 1.10011921e+00 4.76995774e-01 2.65316387e+02 3.08832438e+00 2.13020342e+02 1.03167131e+01 1.20285164e+01 1.35438419e+02 -3.9926 -0.0005 -0.0001 0.0003 1.4947 6.1295 24.8746 28.3700 35.8925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8129 28.3329 35.8582 48.9658 82.5405 100.4298 125.5874 153.2516 189.2685 193.7724 218.1755 265.0932 277.0997 287.4317 321.2346 347.7099 366.4921 402.3567 404.5931 405.7832 450.0418 455.5875 473.3201 527.0420 565.4350 575.8142 601.0724 616.7548 617.8231 646.9951 669.4689 704.8840 706.2213 737.4331 766.2765 774.1515 806.8928 809.8822 853.7691 859.3172 904.2065 908.4442 917.8333 927.5411 941.6727 977.9138 982.2992 989.4827 990.0813 992.0057 994.1298 998.2981 1005.6236 1023.0140 1025.8234 1030.2426 1047.5460 1076.9066 1087.0702 1110.2041 1114.1484 1134.3489 1151.7086 1169.9176 1174.7608 1180.5410 1185.8625 1197.7516 1208.7138 1212.1806 1223.3585 1267.4367 1285.7864 1294.3082 1314.2258 1319.8369 1325.8140 1339.2852 1342.4935 1365.1242 1378.1420 1381.8726 1398.2436 1435.6094 1440.5500 1444.5640 1455.2305 1460.7182 1471.9269 1481.1094 1483.0113 1484.1716 1591.1568 1594.3912 1611.8318 1614.5961 2180.8874 2853.4752 2857.4234 2867.8563 2987.3674 3007.5522 3011.3854 3026.4310 3045.0500 3075.6204 3078.9999 3113.1574 3120.2386 3122.2507 3129.2384 3135.6423 3140.3614 3146.4350 3149.8136 3161.4543 3165.7258 4.3151 4.7613 3.8399 4.9458 4.5158 4.3336 8.4088 3.7942 4.0703 4.6239 4.2709 2.3631 3.2932 2.9873 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