Gaussian 09 GINC-KIMIK2132 CBGUSER 000022768 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:23,18,24,19,20,14,15,21,22,12,13,10,11,16,17,5,4,8,6,9,3,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s1s3;s5;s7;s6;s6;s8;s8;s10;s11;s9;s9;s14s15;s12;s13;s16;s17;s19s20;s21s22;s3;s4;s4;s2;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1774.inp" -scrdir="/scratch/" chk=000022768.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022768 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 7 3 4 28 6 7 25 5 26 27 8 29 30 10 11 9 12 13 16 17 14 31 15 32 19 33 20 34 18 35 18 36 21 37 22 38 39 23 40 23 41 24 42 24 43 44 45 1.2484 1.4685 1.4525 1.0203 1.5151 1.5493 1.0948 1.5291 1.0954 1.0978 1.508 1.0982 1.0983 1.3834 1.3833 1.4541 1.3868 1.3867 1.395 1.3949 1.3948 1.0849 1.3948 1.0857 1.3949 1.0862 1.395 1.0863 1.3948 1.0862 1.3949 1.0861 1.3948 1.0839 1.3949 1.087 1.0861 1.3947 1.086 1.3949 1.0861 1.3948 1.0861 1.3949 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 6 6 7 2 2 2 5 5 26 4 4 4 8 8 29 3 3 10 1 1 3 5 5 12 7 7 16 6 6 14 6 6 15 8 8 19 8 8 20 10 10 18 11 11 18 9 9 21 9 9 22 14 14 15 12 12 23 13 13 23 16 16 24 17 17 24 19 19 20 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 28 28 6 7 25 7 25 25 5 26 27 26 27 27 8 29 30 29 30 30 10 11 11 3 9 9 12 13 13 16 17 17 14 31 31 15 32 32 19 33 33 20 34 34 18 35 35 18 36 36 21 37 37 22 38 38 15 39 39 23 40 40 23 41 41 24 42 42 24 43 43 20 44 44 22 45 45 110.5278 109.6084 109.4598 110.6458 109.8414 105.5524 112.4168 107.4168 110.7239 110.9923 111.6399 110.2922 106.8755 109.4083 107.5036 111.5275 110.2842 110.3296 109.5243 109.3072 105.6973 119.1463 119.1658 121.6878 119.811 119.6717 120.5166 119.405 119.417 121.178 120.0012 120.0098 119.9891 119.152 121.6871 119.1606 119.1504 122.6519 118.1852 119.414 121.1345 119.4514 119.4033 121.1414 119.4551 120.0069 120.0018 119.9913 120.007 120.0274 119.965 120.0122 122.6111 117.3518 119.9993 121.0983 118.9015 119.9958 120.0027 120.0014 119.994 120.0028 120.0032 120.0019 120.0019 119.9962 119.9927 120.0431 119.963 120.0013 120.014 119.9846 120.0088 119.9922 119.999 120.0054 119.9992 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 28 28 28 3 3 3 28 28 28 2 2 7 7 25 25 2 2 6 6 25 25 2 2 2 26 26 26 27 27 27 4 4 29 29 30 30 3 3 11 11 3 3 10 10 1 1 3 3 5 5 13 13 5 5 12 12 7 7 17 17 7 7 16 16 6 6 31 31 6 6 32 32 8 8 33 33 8 8 34 34 10 10 35 35 11 11 36 36 9 9 37 37 9 9 38 38 12 12 40 40 13 13 41 41 16 16 42 42 17 17 43 43 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 7 25 6 7 25 5 26 27 5 26 27 10 11 10 11 10 11 1 9 1 9 1 9 8 29 30 8 29 30 8 29 30 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 17 16 17 19 33 19 33 20 34 20 34 21 37 21 37 22 38 22 38 18 35 18 35 18 36 18 36 23 40 23 40 23 41 23 41 15 39 15 39 14 39 14 39 24 42 24 42 24 43 24 43 20 44 20 44 19 44 19 44 22 45 22 45 21 45 21 45 179.5532 54.8595 -64.5415 -59.7146 175.5917 56.1907 179.7537 -61.12 58.3308 58.933 178.0593 -62.4899 146.8029 -33.2246 -89.9816 89.991 32.0637 -147.9637 65.4514 -114.8453 -58.2134 121.49 -178.363 1.3403 -179.0728 59.0018 -57.392 58.9783 -62.9471 -179.341 -57.1328 -179.0582 64.5479 -89.981 90.0054 32.3823 -147.6313 147.748 -32.2656 179.984 -0.2253 0.0121 179.8028 -179.9741 -1.2838 -0.0023 178.6881 149.7067 -30.3138 -29.9971 149.9824 179.9887 0.1315 0.0026 -179.8547 -179.9851 -0.1252 0.0011 179.8609 179.9954 -1.8697 0.0159 178.1508 -179.9856 -0.3339 -0.0061 179.6456 -0.0131 179.9701 -179.8091 0.174 -0.0066 179.7004 -178.7556 0.9514 -0.0032 -179.9536 179.8565 -0.0939 -0.0042 179.9561 -179.8664 0.0939 0.0044 -179.9276 -179.9788 0.0892 0.0055 179.9376 -179.7017 0.2304 -0.0196 179.5898 -178.2508 1.3586 0.0 179.9278 -179.6594 0.2684 0.0001 -179.9716 179.9506 -0.0212 0.0036 179.9753 -179.9567 0.015 0.0134 179.9328 -179.5962 0.3231 -0.0036 -179.923 -179.9314 0.1492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14788 LenP2D= 45880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.62D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00131 0.00164 0.00383 0.00675 0.00763 0.00953 0.01103 0.01608 0.01621 0.01959 0.02129 0.02134 0.02145 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02162 0.02167 0.02178 0.02181 0.02192 0.02213 0.02213 0.02239 0.02248 0.02285 0.02354 0.03314 0.04212 0.04485 0.05531 0.05576 0.05823 0.06339 0.06857 0.08926 0.09156 0.12537 0.12740 0.12797 0.14042 0.15477 0.15981 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16007 0.16023 0.16056 0.16091 0.16737 0.18927 0.21007 0.21755 0.21993 0.21999 0.22001 0.22003 0.22011 0.22071 0.22515 0.23336 0.23605 0.23672 0.24550 0.24806 0.25153 0.25759 0.27916 0.29422 0.31249 0.31556 0.33732 0.33878 0.33930 0.34136 0.34269 0.34441 0.35171 0.35189 0.35242 0.35250 0.35260 0.35266 0.35267 0.35267 0.35270 0.35271 0.35274 0.35277 0.35326 0.35467 0.35603 0.37234 0.37754 0.40159 0.42314 0.42325 0.42454 0.42869 0.43053 0.43390 0.44375 0.45969 0.46413 0.46446 0.46484 0.46500 0.46790 0.46911 0.47355 0.47463 0.47596 0.48869 0.50326 0.83150 RFO step: Lambda=-2.62597266D-09. 1 2 0.00063096 0.00000026 0.00000014 0.00000003 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 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 2.38679 2.77696 2.78648 1.94092 2.89867 2.95138 2.11615 2.92749 2.08722 2.11531 2.87463 2.08956 2.09552 2.67479 2.68049 2.84571 2.68297 2.68014 2.68687 2.68889 2.67151 2.07460 2.66739 2.07020 2.66931 2.07367 2.67214 2.07403 2.67182 2.07077 2.67473 2.07081 2.66691 2.06636 2.66021 2.06930 2.07081 2.67390 2.07138 2.67168 2.07151 2.67208 2.07013 2.67614 2.07016 2.07100 2.07083 2.04397 1.94596 1.97766 1.90358 1.93696 1.95694 1.90786 1.88879 1.86853 1.92276 1.89045 1.97152 1.89899 1.90622 1.87201 1.95426 1.87365 1.90393 1.93818 1.91950 1.87181 2.11796 2.08136 2.08324 2.10382 2.09896 2.08033 2.10077 2.11540 2.06659 2.16091 2.04931 2.07296 2.10240 2.09033 2.09037 2.09797 2.07559 2.10958 2.10988 2.08162 2.09167 2.11085 2.08246 2.08986 2.09431 2.09325 2.09562 2.09864 2.09130 2.09324 2.10204 2.10640 2.07474 2.10811 2.05765 2.11743 2.08976 2.09607 2.09735 2.09714 2.09208 2.09396 2.09607 2.09289 2.09423 2.09871 2.09077 2.09371 2.09421 2.09425 2.09472 2.08584 2.09858 2.09876 2.09034 2.09576 2.09709 -3.00156 1.17880 -0.90990 -0.68377 -2.78660 1.40789 -3.10482 -1.02964 1.04138 0.87490 2.95007 -1.26209 2.00082 -1.10283 -2.16175 1.01778 -0.13245 3.04708 0.29787 -2.85666 -1.80242 1.32623 2.43862 -0.71591 3.10838 0.97683 -1.04603 1.03843 -1.09312 -3.11598 -0.99980 -3.13135 1.12897 -1.38907 1.72070 0.70516 -2.46826 2.77428 -0.39914 -3.11082 0.01679 -0.00721 3.12041 3.11301 -0.01937 0.00859 -3.12379 -3.07218 0.06742 0.08232 -3.06127 3.11012 -0.03655 -0.00053 3.13599 -3.10967 0.03755 0.00070 -3.13526 3.13864 -0.00435 -0.00093 3.13926 -3.14045 0.00062 -0.00074 3.14033 -0.00017 3.13768 -3.12778 0.01006 -0.00263 3.13817 3.12957 -0.01281 -0.00048 3.13708 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0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00007 0.00010 0.00004 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00016 -0.00014 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00004 0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00008 0.00003 -0.00052 -0.00046 -0.00051 -0.00023 -0.00021 -0.00022 0.00033 0.00035 0.00034 0.00013 0.00012 0.00009 0.00009 0.00011 0.00011 -0.00008 -0.00012 -0.00005 -0.00009 -0.00005 -0.00009 0.00005 0.00007 0.00004 0.00005 0.00007 0.00004 0.00001 0.00002 0.00000 -0.00077 -0.00083 -0.00077 -0.00082 -0.00078 -0.00084 0.00001 0.00003 0.00001 0.00004 0.00001 0.00004 0.00000 0.00004 0.00041 0.00033 0.00046 0.00037 -0.00003 0.00000 0.00002 0.00005 0.00003 0.00003 -0.00002 -0.00002 -0.00011 -0.00010 -0.00002 -0.00001 0.00007 0.00006 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00004 0.00002 0.00003 0.00004 0.00003 0.00004 0.00004 -0.00003 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 2.38679 2.77703 2.78657 1.94096 2.89869 2.95134 2.11614 2.92747 2.08722 2.11531 2.87465 2.08955 2.09552 2.67475 2.68051 2.84571 2.68296 2.68015 2.68687 2.68889 2.67153 2.07460 2.66737 2.07020 2.66932 2.07367 2.67213 2.07403 2.67180 2.07077 2.67475 2.07081 2.66691 2.06636 2.66021 2.06930 2.07081 2.67389 2.07138 2.67168 2.07151 2.67208 2.07013 2.67614 2.07016 2.07100 2.07083 2.04381 1.94580 1.97753 1.90358 1.93695 1.95695 1.90780 1.88880 1.86857 1.92277 1.89043 1.97148 1.89901 1.90622 1.87203 1.95424 1.87367 1.90396 1.93816 1.91949 1.87181 2.11799 2.08133 2.08325 2.10383 2.09898 2.08030 2.10080 2.11537 2.06659 2.16093 2.04930 2.07295 2.10240 2.09036 2.09035 2.09797 2.07559 2.10959 2.10988 2.08162 2.09167 2.11085 2.08246 2.08986 2.09431 2.09324 2.09563 2.09864 2.09131 2.09324 2.10204 2.10641 2.07473 2.10812 2.05765 2.11741 2.08976 2.09607 2.09735 2.09714 2.09208 2.09396 2.09606 2.09289 2.09423 2.09871 2.09076 2.09372 2.09421 2.09425 2.09472 2.08584 2.09858 2.09876 2.09033 2.09577 2.09708 -3.00154 1.17888 -0.90987 -0.68429 -2.78706 1.40738 -3.10505 -1.02985 1.04116 0.87522 2.95042 -1.26175 2.00095 -1.10270 -2.16166 1.01786 -0.13234 3.04718 0.29779 -2.85678 -1.80247 1.32614 2.43857 -0.71600 3.10843 0.97690 -1.04599 1.03848 -1.09305 -3.11594 -0.99979 -3.13133 1.12897 -1.38984 1.71987 0.70440 -2.46908 2.77349 -0.39998 -3.11081 0.01683 -0.00719 3.12045 3.11302 -0.01933 0.00860 -3.12375 -3.07176 0.06775 0.08278 -3.06090 3.11008 -0.03655 -0.00050 3.13605 -3.10964 0.03759 0.00068 -3.13528 3.13853 -0.00445 -0.00095 3.13925 -3.14038 0.00069 -0.00076 3.14031 -0.00019 3.13766 -3.12783 0.01002 -0.00264 3.13817 3.12953 -0.01285 -0.00048 3.13709 -3.13700 0.00056 0.00013 -3.13765 3.13606 -0.00171 0.00620 -3.13869 -3.13164 0.00665 -0.00480 3.14010 3.13758 -0.00071 0.00137 -3.14060 -3.13885 0.00236 0.00204 -3.14007 -3.13900 0.00206 0.00129 3.13878 -3.13627 0.00122 -0.00112 -3.13860 3.13666 -0.00083 -0.00009 -3.14139 -3.14129 0.00059 -0.00162 3.13969 3.14050 -0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.003533 0.000631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.699781e-09 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 7 3 4 28 6 7 25 5 26 27 8 29 30 10 11 9 12 13 16 17 14 31 15 32 19 33 20 34 18 35 18 36 21 37 22 38 39 23 40 23 41 24 42 24 43 44 45 1.263 1.4695 1.4745 1.0271 1.5339 1.5618 1.1198 1.5492 1.1045 1.1194 1.5212 1.1057 1.1089 1.4154 1.4185 1.5059 1.4198 1.4183 1.4218 1.4229 1.4137 1.0978 1.4115 1.0955 1.4125 1.0973 1.414 1.0975 1.4139 1.0958 1.4154 1.0958 1.4113 1.0935 1.4077 1.095 1.0958 1.415 1.0961 1.4138 1.0962 1.414 1.0955 1.4162 1.0955 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 4 2 2 2 6 6 7 2 2 2 5 5 26 4 4 4 8 8 29 3 3 10 1 1 3 5 5 12 7 7 16 6 6 14 6 6 15 8 8 19 8 8 20 10 10 18 11 11 18 9 9 21 9 9 22 14 14 15 12 12 23 13 13 23 16 16 24 17 17 24 19 19 20 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 28 28 6 7 25 7 25 25 5 26 27 26 27 27 8 29 30 29 30 30 10 11 11 3 9 9 12 13 13 16 17 17 14 31 31 15 32 32 19 33 33 20 34 34 18 35 35 18 36 36 21 37 37 22 38 38 15 39 39 23 40 40 23 41 41 24 42 42 24 43 43 20 44 44 22 45 45 117.1108 111.4953 113.3117 109.0669 110.9796 112.1246 109.3122 108.2198 107.0591 110.1659 108.3147 112.9598 108.804 109.2183 107.2581 111.9709 107.3521 109.0874 111.0494 109.9791 107.2468 121.3504 119.2534 119.361 120.5403 120.2615 119.1941 120.3654 121.2033 118.4069 123.8112 117.4167 118.772 120.4588 119.7671 119.7693 120.2049 118.9227 120.8702 120.8874 119.2679 119.8441 120.9428 119.3161 119.7403 119.9951 119.9345 120.07 120.2434 119.8229 119.9337 120.438 120.6878 118.8741 120.7858 117.8946 121.3196 119.7344 120.0961 120.1693 120.1575 119.8672 119.9749 120.0957 119.9135 119.9904 120.2471 119.792 119.9608 119.9894 119.9918 120.0188 119.5096 120.2397 120.2503 119.7676 120.0782 120.1542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 28 28 28 3 3 3 28 28 28 2 2 7 7 25 25 2 2 6 6 25 25 2 2 2 26 26 26 27 27 27 4 4 29 29 30 30 3 3 11 11 3 3 10 10 1 1 3 3 5 5 13 13 5 5 12 12 7 7 17 17 7 7 16 16 6 6 31 31 6 6 32 32 8 8 33 33 8 8 34 34 10 10 35 35 11 11 36 36 9 9 37 37 9 9 38 38 12 12 40 40 13 13 41 41 16 16 42 42 17 17 43 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 6 7 25 6 7 25 5 26 27 5 26 27 10 11 10 11 10 11 1 9 1 9 1 9 8 29 30 8 29 30 8 29 30 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 17 16 17 19 33 19 33 20 34 20 34 21 37 21 37 22 38 22 38 18 35 18 35 18 36 18 36 23 40 23 40 23 41 23 41 15 39 15 39 14 39 14 39 24 42 24 42 24 43 24 43 20 44 20 44 19 44 19 44 22 45 22 45 21 45 21 -171.9765 67.5401 -52.1333 -39.177 -159.6604 80.6662 -177.893 -58.9942 59.6667 50.1279 169.0268 -72.3124 114.6388 -63.1874 -123.8594 58.3144 -7.589 174.5847 17.0668 -163.6747 -103.2713 75.9873 139.7226 -41.0189 178.0972 55.9682 -59.9329 59.4978 -62.6312 -178.5324 -57.2844 -179.4133 64.6855 -79.5878 98.5887 40.4029 -141.4207 158.9543 -22.8693 -178.2369 0.9623 -0.4129 178.7862 178.3624 -1.11 0.4924 -178.98 -176.0228 3.863 4.7166 -175.3976 178.1966 -2.094 -0.0301 179.6793 -178.1711 2.1517 0.0401 -179.6371 179.8311 -0.2494 -0.0532 179.8663 -179.9343 0.0357 -0.0426 179.9274 -0.0095 179.7756 -179.2086 0.5765 -0.1506 179.8041 179.3113 -0.7339 -0.0275 179.7412 -179.7352 0.0335 0.0075 -179.7741 179.6834 -0.0983 0.3545 -179.8343 -179.4303 0.3809 -0.2749 179.9141 179.7705 -0.0406 0.0768 -179.9455 -179.8442 0.1335 0.1148 -179.9149 -179.8542 0.116 0.0754 179.8394 -179.6931 0.071 -0.0655 -179.8295 179.716 -0.048 -0.0044 -179.9883 -179.9821 0.0341 -0.0909 179.893 179.9389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2414999999998 AuxInfo=1/0/N:23,18,24,19,20,14,15,21,22,12,13,10,11,16,17,5,4,8,6,9,3,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s1s3;s5;s7;s6;s6;s8;s8;s10;s11;s9;s9;s14s15;s12;s13;s16;s17;s19s20;s21s22;s3;s4;s4;s2;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.992982 0.000000 2.425235 1.468457 0.000000 3.411641 1.452517 2.400430 0.000000 4.586395 2.457518 3.765949 1.529123 0.000000 3.014346 2.453710 1.515069 3.745343 4.910890 0.000000 1.248382 2.470024 1.549282 2.821414 4.240592 2.546748 0.000000 5.489380 3.792825 4.911201 2.510853 1.507952 6.214774 5.117010 0.000000 2.338803 3.562763 2.608157 3.460569 4.923915 3.684319 1.454078 5.458224 0.000000 3.958410 3.667737 2.500150 4.839882 6.093627 1.383375 3.352053 7.326471 4.115523 0.000000 3.349907 2.810337 2.500338 4.225542 5.080578 1.383303 3.352343 6.507337 4.701282 2.416128 0.000000 5.615873 4.599567 5.623315 3.323270 2.500137 6.943838 5.476945 1.386811 5.738567 8.111985 7.159985 0.000000 6.545490 4.588318 5.611802 3.323584 2.500216 6.930439 5.972903 1.386724 6.128670 7.898852 7.365954 2.416081 0.000000 4.955464 4.790558 3.781891 6.080584 7.226250 2.395654 4.575518 8.542249 5.395269 1.394825 2.789773 9.328575 9.141052 0.000000 4.484269 4.170812 3.781973 5.603992 6.395312 2.395557 4.575628 7.851087 5.854212 2.789695 1.394808 8.513787 8.684793 2.415892 0.000000 3.545387 4.153971 3.013591 4.118076 5.620286 3.928751 2.467587 6.127082 1.395025 3.939215 5.183782 6.606406 6.535442 5.225290 6.217380 0.000000 2.836333 4.513874 3.829702 4.094295 5.369203 4.943129 2.467580 5.605568 1.394894 5.454188 5.803163 5.563330 6.335100 6.684113 6.971653 2.416008 0.000000 5.174658 4.992207 4.281301 6.400374 7.355552 2.766232 5.077983 8.772284 6.146245 2.415936 2.416069 9.506017 9.490915 1.394760 1.394930 6.234807 7.355652 0.000000 6.775048 5.901305 6.838313 4.545526 3.782015 8.220970 6.597777 2.401920 6.633962 9.330441 8.515148 1.394932 2.789938 10.590860 9.880185 7.422859 6.268691 10.837382 0.000000 7.563416 5.892490 6.828791 4.545678 3.781998 8.209613 7.014847 2.401740 6.974057 9.145711 8.689016 2.789685 1.394963 10.426038 10.027890 7.359686 6.962586 10.824114 2.415967 0.000000 4.716235 5.431277 4.384536 5.170100 6.596565 5.306030 3.746665 6.850006 2.416239 5.187036 6.573621 7.237408 7.102090 6.408040 7.574128 1.394836 2.789916 7.502917 7.840860 7.716038 0.000000 4.209259 5.711177 4.980823 5.151047 6.383858 6.095369 3.746616 6.387607 2.416042 6.413771 7.072339 6.299506 6.917973 7.644449 8.204661 2.789622 1.394921 8.457407 6.758245 7.338019 2.416020 0.000000 7.663723 6.450283 7.366529 5.046766 4.281207 8.784769 7.289320 2.773255 7.201448 9.796643 9.199003 2.415841 2.416088 11.090675 10.566538 7.768997 6.932420 11.438701 1.394725 1.394869 8.065745 7.263195 0.000000 4.981597 6.097411 5.204479 5.613889 6.935107 6.245987 4.243921 6.967829 2.789843 6.301927 7.401675 7.099127 7.280829 7.525260 8.467408 2.415792 2.416092 8.521779 7.534213 7.705548 1.394781 1.394923 7.826373 0.000000 3.313425 2.053515 1.094760 2.624546 4.022841 2.118222 2.190695 5.011958 2.684935 2.597049 3.320261 5.869968 5.454644 3.963693 4.470998 2.591775 3.991412 4.725871 6.976501 6.630800 3.866256 4.915414 7.309248 4.865068 0.000000 2.857049 2.117393 2.683101 1.095446 2.123850 4.082378 2.452125 2.704288 2.935285 5.176005 4.564279 3.058820 3.701317 6.437804 5.957097 3.873523 3.262536 6.767158 4.230476 4.715854 4.839573 4.365795 4.933246 5.044611 3.055599 0.000000 4.032550 2.102636 2.641696 1.097828 2.158497 4.051385 3.155530 2.729926 3.416078 4.906868 4.797404 3.709946 3.092516 6.221193 6.135239 3.729330 4.122105 6.744341 4.721931 4.253935 4.633546 4.954994 4.945853 5.175925 2.391997 1.768795 0.000000 3.945745 1.020253 2.050082 2.034237 2.650037 2.656808 3.361621 4.042560 4.384534 3.733245 2.931361 5.055971 4.630255 4.744094 4.142837 4.748891 5.423742 4.911258 6.335088 6.000786 6.005989 6.552556 6.734585 6.801642 2.310056 2.957058 2.406896 0.000000 4.480192 2.714264 4.080614 2.169961 1.098240 5.048000 4.432651 2.141730 5.310048 6.346948 4.940646 2.636559 3.343088 7.372525 6.203384 6.189806 5.674460 7.311293 4.003532 4.500272 7.241129 6.805751 4.762065 7.512275 4.586620 2.478131 3.072525 3.003350 0.000000 5.317357 2.702660 4.070733 2.170560 1.098274 5.037083 4.875493 2.138990 5.616887 6.151317 5.158456 3.341352 2.632433 7.202957 6.376155 6.134789 6.232474 7.300176 4.497922 3.999520 7.142621 7.226568 4.758751 7.636013 4.199853 3.047218 2.528648 2.459190 1.750716 0.000000 4.273498 4.028615 2.720745 4.967121 6.328301 2.160460 3.431141 7.416379 3.809926 1.084940 3.404868 8.225838 7.857912 2.144148 3.874548 3.287969 5.174160 3.393332 9.351290 9.029302 4.400060 5.943221 9.714731 5.622773 2.422506 5.270605 4.811130 4.120377 6.735901 6.411430 0.000000 3.210418 2.538585 2.738238 3.860815 4.478082 2.170922 3.437983 5.919139 4.878652 3.411737 1.085709 6.475848 6.896932 3.874947 2.134194 5.584432 5.816625 3.387268 7.857806 8.208258 6.971317 7.158682 8.629125 7.656932 3.694835 4.156987 4.633873 2.757478 4.147659 4.616587 4.320483 0.000000 5.080092 4.490640 5.483779 3.400601 2.716087 6.713478 5.175429 2.158906 5.573595 7.949509 6.794266 1.086222 3.404063 9.107290 8.118570 6.618780 5.324162 9.181661 2.148423 3.875870 7.337236 6.194476 3.396468 7.149461 5.920286 2.930353 4.042469 5.079742 2.456552 3.682871 8.160573 6.029329 0.000000 6.779885 4.470270 5.462906 3.401351 2.716390 6.688936 6.075537 2.158934 6.270672 7.557333 7.176283 3.404162 1.086264 8.761887 8.435515 6.492134 6.687416 9.153939 3.876164 2.148526 7.097725 7.276580 3.396759 7.468311 5.163903 4.041347 2.975622 4.295723 3.683517 2.452278 7.486445 6.811394 4.307828 0.000000 5.827583 5.746270 4.652731 6.973334 8.167588 3.382148 5.377987 9.439462 6.004126 2.154168 3.875954 10.254504 9.958744 1.086181 3.400174 5.628862 7.292040 2.153999 11.481212 11.217816 6.666253 8.119716 11.922967 7.846117 4.663255 7.326793 7.001534 5.668574 8.379886 8.119803 2.466602 4.961083 10.073446 9.529885 0.000000 5.101878 4.811728 4.653109 6.223749 6.826379 3.382175 5.377032 8.305060 6.724297 3.875822 2.154387 8.905682 9.205700 3.399921 1.086135 7.201680 7.754523 2.153833 10.293556 10.554171 8.568742 9.038413 11.045063 9.398772 5.418934 6.564026 6.866545 4.759196 6.481432 6.781905 4.960668 2.451238 8.437205 8.993193 4.296795 0.000000 3.883226 3.992834 2.732978 4.231249 5.731959 3.388961 2.728506 6.412008 2.179588 3.149089 4.742711 7.075226 6.747259 4.421705 5.667997 1.083862 3.414825 5.536792 7.977825 7.688391 2.123567 3.872371 8.256517 3.379234 2.089518 4.250122 3.788955 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AuxInfo=1/0/N:23,18,24,19,20,14,15,21,22,12,13,10,11,16,17,5,4,8,6,9,3,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s1s3;s5;s7;s6;s6;s8;s8;s10;s11;s9;s9;s14s15;s12;s13;s16;s17;s19s20;s21s22;s3;s4;s4;s2;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768352 0.000000 2.457488 1.469506 0.000000 3.147385 1.474539 2.511700 0.000000 4.221610 2.479746 3.847147 1.549161 0.000000 3.369099 2.446429 1.533908 3.817860 4.908495 0.000000 1.263037 2.498424 1.561805 3.111328 4.467125 2.525207 0.000000 5.133649 3.835133 5.051387 2.545049 1.521190 6.275949 5.466014 0.000000 2.404153 3.878032 2.645994 4.391202 5.842923 3.280605 1.505884 6.709832 0.000000 4.674332 3.514897 2.572063 4.784102 5.881609 1.415438 3.658601 7.214257 4.025083 0.000000 3.464118 3.039471 2.547818 4.472840 5.303379 1.418455 3.052052 6.745531 3.907602 2.446285 0.000000 5.134459 4.596476 5.679259 3.297333 2.552119 6.984459 5.713698 1.419768 6.877664 8.060295 7.338510 0.000000 6.362477 4.752452 5.918729 3.478004 2.561440 7.116041 6.521477 1.418271 7.678547 7.861462 7.735325 2.437849 0.000000 5.738538 4.685460 3.870103 6.046639 7.005796 2.455751 4.823214 8.410082 5.103581 1.413702 2.827622 9.279409 9.058787 0.000000 4.800438 4.337302 3.850545 5.800872 6.525768 2.453360 4.377053 8.009543 5.007629 2.822641 1.411521 8.657498 8.947782 2.446937 0.000000 3.709850 4.474324 3.066066 5.038026 6.562506 3.449157 2.583054 7.435298 1.421831 3.673631 4.377537 7.775060 8.219235 4.717232 5.280522 0.000000 2.803983 4.992833 3.928173 5.363909 6.721002 4.513958 2.503118 7.454945 1.422901 5.325150 4.847848 7.367496 8.518974 6.272189 5.868555 2.448226 0.000000 5.792118 5.021953 4.371462 6.480174 7.289544 2.838046 5.115559 8.766728 5.522126 2.448686 2.451189 9.548341 9.553881 1.413867 1.415406 5.427219 6.510308 0.000000 6.343039 5.929820 6.941749 4.554616 3.855300 8.305899 6.911511 2.463746 7.949679 9.335546 8.720128 1.412539 2.819834 10.592917 10.052486 8.805375 8.346750 10.919825 0.000000 7.375869 6.053264 7.140792 4.688783 3.863059 8.418515 7.595654 2.464419 8.654556 9.165394 9.058840 2.820999 1.414036 10.401155 10.305609 9.201900 9.382032 10.926151 2.443699 0.000000 4.862403 5.881703 4.476775 6.375804 7.911470 4.739755 3.865227 8.697004 2.458939 4.775962 5.574080 8.951218 9.448336 5.623234 6.312036 1.411270 2.821831 6.335319 9.892696 10.346654 0.000000 4.211352 6.283713 5.105030 6.635253 8.041948 5.561351 3.811840 8.712662 2.461050 6.136553 5.948613 8.598644 9.709186 6.977749 6.809480 2.828019 1.407722 7.282755 9.486139 10.506420 2.448114 0.000000 7.371502 6.557319 7.592225 5.134279 4.373027 8.951881 7.770371 2.852234 8.779807 9.837609 9.500615 2.450631 2.450150 11.107345 10.807987 9.472856 9.307476 11.553580 1.414965 1.413790 10.555597 10.406855 0.000000 5.067264 6.661718 5.330072 7.073084 8.571137 5.658287 4.348122 9.275004 2.843858 5.908895 6.263010 9.324480 10.134154 6.697851 7.008953 2.449800 2.445421 7.208232 10.206593 10.953809 1.414004 1.416154 10.990304 0.000000 3.243144 2.157072 1.119817 2.774422 4.220338 2.163559 2.172407 5.246908 2.764117 2.628747 3.453381 5.953809 5.904660 4.039587 4.615874 2.727287 4.148757 4.852465 7.100028 7.060014 4.081814 5.141142 7.595141 5.117367 0.000000 2.521944 2.101849 2.757523 1.104511 2.173224 4.183957 2.752085 2.776365 3.953845 5.278006 4.739845 3.030379 3.892643 6.563202 6.135810 4.811316 4.697567 6.929427 4.241290 4.897364 6.067585 5.977049 5.044508 6.569524 3.079883 0.000000 3.896873 2.171403 2.841201 1.119376 2.189639 4.184722 3.584532 2.771190 4.613426 4.882978 5.105913 3.661837 3.284900 6.216175 6.390393 4.989989 5.679772 6.869676 4.705407 4.419016 6.261261 6.823061 5.025111 7.076622 2.642745 1.790684 0.000000 3.718913 1.027089 2.078572 2.104244 2.660485 2.524912 3.381930 4.108797 4.688725 3.342201 3.081329 5.085506 4.842060 4.369374 4.170867 5.107665 5.878469 4.716423 6.411830 6.221572 6.513747 7.132515 6.900462 7.407715 2.609570 2.982518 2.594757 0.000000 3.987151 2.663403 4.051208 2.155074 1.105747 4.953640 4.482781 2.178300 5.943629 6.081412 5.048497 2.754822 3.396007 7.096255 6.231581 6.832088 6.694343 7.164915 4.134118 4.588880 8.188705 8.072368 4.887639 8.739238 4.675000 2.487481 3.084319 2.882735 0.000000 4.986454 2.723519 4.126331 2.180156 1.108901 4.962005 5.057977 2.167116 6.429626 5.752753 5.389797 3.438392 2.677761 6.780722 6.473933 6.991621 7.444521 7.102859 4.614833 4.080054 8.368758 8.749000 4.875074 9.161739 4.426948 3.086247 2.543164 2.470616 1.783094 0.000000 5.073808 3.757765 2.781597 4.793318 5.976525 2.179828 3.936875 7.180969 4.141373 1.097830 3.441850 8.083380 7.674722 2.178291 3.920383 3.507691 5.516530 3.441887 9.273574 8.920065 4.542139 6.224999 9.654565 5.819996 2.372644 5.324776 4.637425 3.605306 6.364127 5.819696 0.000000 2.854030 2.914661 2.724490 4.210517 4.910296 2.171450 2.856954 6.307504 3.920771 3.433403 1.095505 6.739641 7.431451 3.922989 2.186172 4.715915 4.655720 3.449072 8.127049 8.712107 5.929405 5.879564 9.022259 6.432277 3.797411 4.316646 5.030716 3.154233 4.470462 5.155607 4.339100 0.000000 4.448953 4.407688 5.414395 3.298303 2.748594 6.674257 5.220469 2.177901 6.397769 7.869636 6.872267 1.097338 3.432619 9.049412 8.194307 7.443646 6.746786 9.195729 2.177644 3.918327 8.604738 8.008534 3.443513 8.859206 5.848632 2.784665 3.919821 5.019911 2.579915 3.776112 8.011296 6.156683 0.000000 6.704237 4.694664 5.854913 3.615292 2.765563 6.918976 6.698431 2.177240 7.855519 7.504721 7.609292 3.433370 1.097531 8.643959 8.733415 8.251119 8.837987 9.207592 3.917350 2.178032 9.505445 10.017968 3.442502 10.322942 5.760954 4.288829 3.273392 4.573073 3.699514 2.446548 7.262316 7.441829 4.340338 0.000000 6.733581 5.580764 4.748567 6.872335 7.838045 3.446669 5.741820 9.204663 5.877099 2.178399 3.923408 10.140704 9.740428 1.095807 3.441330 5.269539 7.057748 2.180003 11.421128 11.067798 6.014113 7.628546 11.849109 7.169155 4.722199 7.438014 6.910663 5.202447 8.014630 7.534004 2.505623 5.018733 9.978325 9.242843 0.000000 5.271281 5.059448 4.722096 6.488589 7.068033 3.444850 5.067772 8.550792 5.727824 3.918467 2.175253 9.115233 9.561023 3.440195 1.095828 6.144945 6.409871 2.179941 10.521539 10.912409 7.123750 7.351152 11.350889 7.676909 5.583896 6.761740 7.190861 4.908482 6.619559 7.043095 5.016200 2.518647 8.569238 9.395873 4.347493 0.000000 4.083784 4.118354 2.713909 4.760660 6.266507 2.987466 2.834954 7.203609 2.191853 2.914258 4.160386 7.735838 7.862152 4.043997 5.013904 1.093468 3.447677 4.968990 8.794839 8.907509 2.162803 3.921321 9.337399 3.432054 2.113696 4.772488 4.581602 4.580322 6.641738 6.537968 2.528555 4.682792 7.525776 7.756922 4.504467 5.991093 0.000000 2.426742 5.018096 4.208121 5.306381 6.506989 4.860415 2.654369 7.191063 2.163713 5.878230 4.962656 6.944053 8.364118 6.809552 6.033041 3.429919 1.095029 6.877187 7.917646 9.192209 3.916590 2.187086 8.995369 3.447081 4.636088 4.515917 5.792430 5.954381 6.334304 7.322870 6.186617 4.529678 6.201797 8.785552 7.689471 6.433901 4.341374 0.000000 6.813516 6.079844 5.467251 7.543068 8.287211 3.933870 6.173755 9.780098 6.512277 3.442249 3.444081 10.576467 10.549926 2.180299 2.182471 6.366372 7.427843 1.095826 11.957101 11.935058 7.158851 8.115404 12.586300 7.996396 5.928038 8.007034 7.935528 5.717863 8.124529 8.047001 4.347181 4.356461 10.214312 10.166925 2.512441 2.512937 5.922800 7.792783 0.000000 6.662312 6.656248 7.586787 5.326852 4.727958 8.964512 7.352669 3.453348 8.313173 10.062454 9.303840 2.176892 3.915942 11.320818 10.649801 9.256786 8.532340 11.589879 1.096126 3.438344 10.270737 9.622448 2.180234 10.441569 7.792644 4.833378 5.553102 7.226927 4.847662 5.572157 10.039657 8.629802 2.504481 5.013454 12.186193 11.063103 9.362959 8.007325 12.628692 0.000000 8.341542 6.850493 7.907954 5.529531 4.738819 9.148838 8.467942 3.453970 9.482403 9.779615 9.862107 3.917181 2.178797 10.999343 11.071170 9.918492 10.268248 11.599840 3.438704 1.096198 11.037076 11.351719 2.179403 11.710541 7.727091 5.832732 5.116973 6.924264 5.527388 4.772237 9.452097 9.590969 5.014505 2.505155 11.591117 11.716678 9.549896 10.143807 12.590906 4.346638 0.000000 5.835906 6.529369 5.110658 7.038963 8.581187 5.250219 4.753535 9.365235 3.449292 4.994460 6.188533 9.717994 10.001662 5.737009 6.799201 2.174393 3.917294 6.599541 10.634505 10.895859 1.095463 3.441385 11.194821 2.178670 4.553469 6.842972 6.795781 7.054805 8.942746 8.943832 4.594973 6.684386 9.455033 9.969250 5.929826 7.667429 2.483586 5.012027 7.349623 11.066109 11.508830 0.000000 4.854509 7.163600 6.066990 7.452728 8.794015 6.526231 4.676288 9.391221 3.451931 7.163001 6.779190 9.135368 10.436104 7.951045 7.603564 3.923501 2.173366 8.152296 9.955259 11.164348 3.441454 1.095483 10.945040 2.181245 6.171285 6.700114 7.696694 8.047622 8.752909 9.568276 7.299989 6.605416 8.474128 10.824034 8.618081 8.039110 5.016793 2.524573 8.941776 9.978103 12.040374 4.347553 0.000000 8.332490 7.629123 8.621352 6.191599 5.468927 10.006720 8.743126 3.948155 9.682804 10.877150 10.573331 3.444505 3.444522 12.163281 11.890362 10.360051 10.144644 12.632631 2.182909 2.181965 11.381353 11.185223 1.095924 11.769022 8.580240 6.049749 6.028535 7.984877 5.963857 5.951407 10.656551 10.085809 4.349333 4.348710 12.889616 12.433211 10.252128 9.822754 13.670023 2.514541 2.513834 12.006163 11.674610 0.000000 6.137189 7.745812 6.400988 8.135613 9.640031 6.672368 5.443807 10.302297 3.939692 6.814473 7.264649 10.321663 11.129371 7.511518 7.919088 3.442175 3.438791 8.034040 11.148005 11.902281 2.180237 2.182990 11.913674 1.095834 6.135507 7.621018 8.092146 8.477024 9.823829 10.230446 6.680062 7.464249 9.862792 11.320389 7.886773 8.563032 4.333255 4.356715 8.749647 11.345666 12.634667 2.510299 2.514677 12.651600 0.000000 0.3182461 0.1159234 0.0941133 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= 270 270 270 270 271 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14389 LenP2D= 44445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.23D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -979.154560760404 -979.291316852989 -0.136756092585 -979.403069851260 -0.111752998270 -977.736711271345 1.666358579914 -979.343577024534 -1.606865753189 -979.541618389274 -0.198041364740 -979.551279351133 -0.009660961859 -979.553118050139 -0.001838699006 -979.553375183266 -0.000257133127 -979.553381975969 -0.000006792703 -979.553422353766 -0.000040377798 -979.553422176660 0.000000177107 -979.553422899237 -0.000000722578 -979.553423028010 -0.000000128773 -979.553423107950 -0.000000079940 -979.553423110405 -0.000000002456 -979.553423110466 -0.000000000060 -979.553423110442 0.000000000024 -979.553423110 18 9.759945858192e+02 -5.999059446999e+03 2.182958449654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06476776e-01 -6.43585947e-01 1.35075463e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001621132 0.010292824 -0.021942169 0.000069623 0.000008864 -0.018895477 0.004854332 0.005985022 0.007889486 -0.013006524 0.009360729 -0.002259094 -0.003485159 0.005845674 -0.000837937 -0.031989860 -0.012051251 -0.001850362 0.007860078 0.015136364 -0.001300797 0.028947807 0.014855224 -0.001016434 0.000947794 0.004075275 0.010361438 0.013176443 -0.005648631 0.009081565 0.005231165 0.017125113 -0.016499931 -0.006899579 -0.005850284 -0.012912789 -0.007796721 -0.002214845 0.013488387 0.009644520 -0.006157906 0.007514190 0.003578064 0.008078729 -0.005314475 0.003435977 -0.007095330 0.015139797 -0.008632891 -0.007116201 -0.013471329 0.012942013 0.005319716 -0.000640428 -0.005348110 -0.004594906 -0.010845077 -0.005693709 -0.001088038 0.011918941 0.004286157 -0.004148776 0.008900906 -0.005464686 -0.003151662 -0.008201091 -0.012863604 -0.004980371 0.000818940 -0.003394974 -0.012221806 0.005008602 0.001912335 -0.015347204 0.009483290 0.003374901 -0.004966268 -0.004566941 -0.007112638 -0.009084661 0.010108032 0.004279911 0.009097804 0.003612828 0.004873018 -0.000373890 -0.004814008 0.002818963 0.003738915 0.006195668 -0.003374766 -0.006000486 0.004298440 -0.008476984 -0.002678488 0.000414675 0.004797345 0.001786827 -0.005088733 0.004633871 0.003246144 0.004498481 0.005114768 -0.002596025 0.003682161 0.001443895 0.005166045 -0.003956792 0.003249367 0.006721084 0.001776946 0.001383113 0.005549809 -0.004142685 0.006544993 0.002350493 -0.000079986 -0.003567198 -0.002050134 -0.005623299 -0.003704220 -0.000368314 0.005925148 0.002103591 -0.002393652 0.005567242 -0.003831918 -0.003251591 -0.003813937 -0.006410907 -0.002235599 0.000316289 -0.002070732 -0.006074334 0.002072318 0.031989860 0.008184896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.579687890036 -979.579708063452 -0.000020173416 -979.579708052461 0.000000010991 -979.579708115619 -0.000000063158 -979.579708146463 -0.000000030844 -979.579708149931 -0.000000003468 -979.579708149994 -0.000000000063 -979.579708150019 -0.000000000025 -979.579708150 8 9.744109198599e+02 -5.897892956475e+03 2.133463027966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753537 -13.980764 -9.987209 -9.944679 -9.924185 -9.922244 -9.921218 -9.921059 -9.918133 -9.916416 -9.913764 -9.913546 -9.912607 -9.911480 -9.910502 -9.908857 -9.908449 -9.905063 -9.900516 -9.899834 -9.899219 -9.898253 -9.896404 -9.893550 -0.950363 -0.829645 -0.787652 -0.779243 -0.770112 -0.716912 -0.698570 -0.687857 -0.685226 -0.678209 -0.666628 -0.645361 -0.618308 -0.574486 -0.559947 -0.551065 -0.548634 -0.538550 -0.535104 -0.513980 -0.497721 -0.472706 -0.458923 -0.450650 -0.437510 -0.426143 -0.421018 -0.412719 -0.408992 -0.403523 -0.396640 -0.387320 -0.386611 -0.383188 -0.377361 -0.375790 -0.367161 -0.363853 -0.356691 -0.347205 -0.343032 -0.332436 -0.326289 -0.321021 -0.319543 -0.309063 -0.306474 -0.304648 -0.301447 -0.296763 -0.288464 -0.284526 -0.240468 -0.235609 -0.230931 -0.229001 -0.219099 -0.211350 -0.200077 -0.168753 -0.097843 -0.049381 -0.042307 -0.040356 -0.031455 -0.029432 -0.008497 0.069677 0.074923 0.088206 0.092980 0.096065 0.099060 0.103086 0.106945 0.115679 0.119306 0.121946 0.129314 0.131245 0.134996 0.135728 0.142012 0.146131 0.153350 0.156563 0.158569 0.162009 0.167349 0.170586 0.176757 0.181070 0.186691 0.188993 0.195188 0.202019 0.206788 0.216499 0.222502 0.226103 0.230771 0.239227 0.246000 0.248033 0.257605 0.263728 0.268229 0.271286 0.272021 0.276754 0.280521 0.287516 0.293475 0.301711 0.304793 0.312311 0.315918 0.317580 0.322576 0.330193 0.334442 0.335852 0.343734 0.347271 0.351549 0.353536 0.357800 0.360955 0.364208 0.367901 0.372518 0.376157 0.377490 0.381008 0.385355 0.386632 0.394785 0.398231 0.400032 0.403846 0.408978 0.410129 0.417167 0.419544 0.422431 0.427880 0.432995 0.438494 0.439621 0.448852 0.455586 0.465955 0.472025 0.485920 0.491782 0.494421 0.499100 0.509463 0.527465 0.533274 0.542578 0.554853 0.564421 0.575245 0.587485 0.592636 0.610185 0.614574 0.615828 0.622408 0.628435 0.633120 0.638465 0.647594 0.653889 0.667115 0.670454 0.676716 0.688841 0.719649 0.721720 0.727191 0.755833 0.774759 0.781312 0.802978 0.824443 0.831793 0.847344 0.875859 0.885449 0.900008 0.907078 0.911621 0.919868 0.920742 0.925698 0.930183 0.955787 0.959273 0.967666 0.991625 0.998415 1.005691 1.036733 1.040967 1.051716 1.062417 1.071567 1.087219 1.089273 1.108407 1.121527 1.127811 1.136469 1.162622 1.176169 1.192027 1.206003 1.222091 1.237644 1.250694 1.273596 1.288388 1.325078 1.328818 1.361965 1.389614 1.403496 1.487083 1.490783 1.503742 1.605543 1.752316 22.281055 22.335234 22.371942 22.508546 22.527269 22.544396 22.550120 22.554267 22.560436 22.592112 22.601172 22.644586 22.648810 22.670445 22.671640 22.680603 22.682093 22.684279 22.703464 22.771337 22.777960 22.783669 31.552305 41.572776 29.116510 22.047820 15.955154 15.956798 15.953340 15.954733 15.956040 15.954126 15.955474 15.955644 15.958591 15.954293 15.954703 15.955803 15.956208 15.955739 15.955801 15.954297 15.956020 15.955895 15.956391 15.955079 15.954930 15.956384 2.606008 1.752168 1.508284 1.507743 1.488720 1.514976 1.594015 1.628890 1.625384 1.606996 1.602903 1.630201 1.625149 1.584000 1.425340 1.444554 1.487326 1.435612 1.505352 1.394132 1.304324 1.079243 1.193458 1.111501 1.220837 1.302907 1.370157 1.193262 1.398471 1.311928 1.346205 1.353105 1.533994 1.221976 1.335706 1.223896 1.263951 1.239996 1.587264 1.519725 1.255376 1.163226 1.067431 1.404810 1.369626 1.327508 1.355695 1.330993 1.247044 1.402389 1.518126 1.298364 1.210799 1.280415 1.208191 1.239127 1.131229 1.225731 2.240710 1.663241 1.745709 1.377718 1.469572 1.402732 1.370524 1.430241 1.726264 1.298589 1.257114 1.383015 1.513453 1.274206 1.316591 1.563491 1.311365 1.248752 1.244692 1.147892 1.147611 1.169765 1.088054 1.234055 1.144565 1.296107 1.294256 1.357243 1.324070 1.302800 1.424717 1.339252 1.369220 1.478212 1.371478 1.438697 1.484163 1.240737 1.440838 1.061959 1.076922 1.180657 1.417973 1.253307 1.383383 1.167855 1.286471 1.467616 1.230519 1.295113 1.337713 1.435594 1.307216 1.428329 1.462133 1.421410 1.554086 1.375666 1.610506 1.516151 1.607544 1.642040 1.454142 1.597015 1.943655 1.564608 1.668920 1.725186 1.852499 1.650619 1.707983 1.725129 1.729161 1.658813 1.632514 1.709993 1.791883 1.637164 1.833402 1.843520 1.619469 1.991572 1.843878 1.760958 2.049581 1.953971 1.884627 1.822446 1.967662 2.108303 2.067229 2.012081 1.798154 2.200698 2.021962 2.317708 2.014969 2.045371 1.966491 1.819972 2.241985 1.908895 2.270827 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20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13254 0.85912 0.97577 0.86989 0.98476 1.31197 1.06830 0.32456 0.42356 0.25374 1.15930 0.83099 0.82539 0.79590 0.90639 0.92450 1.22630 0.09022 0.13733 0.44240 1.17431 0.81393 0.72161 0.68273 0.85854 0.83916 0.91620 0.02739 0.06759 0.19955 1.17434 0.81423 0.73259 0.63425 0.78226 0.90597 0.93857 0.03341 0.12102 0.23582 1.17425 0.81415 0.72102 0.70126 0.86464 0.87768 0.93732 0.11206 0.14032 0.24113 1.17440 0.81391 0.75237 0.40964 0.87749 0.79033 0.91376 -0.12428 0.17214 -0.23326 1.17466 0.81367 0.78914 0.40402 0.70735 0.91131 0.82891 0.15608 0.04008 0.06657 1.17443 0.81398 0.75705 0.39435 0.89875 0.78640 0.88672 -0.14511 0.10553 -0.17026 1.17437 0.81382 0.75302 0.48154 0.80730 0.89210 0.90300 0.13460 -0.07451 -0.19004 1.17439 0.81403 0.75121 0.55763 0.90749 0.79111 0.91418 0.09392 0.24706 0.20087 1.17439 0.81400 0.75358 0.55750 0.91509 0.77405 0.92289 0.07831 0.18812 0.18832 1.17439 0.81405 0.75196 0.55312 0.91658 0.79216 0.90252 0.07281 0.22461 0.19669 1.17440 0.81405 0.75176 0.55360 0.91621 0.79945 0.89363 0.09897 0.24969 0.17564 1.17441 0.81414 0.75479 0.52525 0.90502 0.78053 0.91914 0.07252 0.19663 0.08783 1.17442 0.81412 0.75501 0.53053 0.90276 0.78158 0.91973 0.01362 0.22923 0.10579 1.17439 0.81394 0.75518 0.56636 0.77475 0.92196 0.91007 0.19567 0.06975 0.15057 1.17440 0.81400 0.75566 0.55899 0.77134 0.90750 0.92471 0.20739 0.04926 0.19107 1.17443 0.81416 0.75574 0.53812 0.92147 0.78021 0.89841 0.14739 0.21966 -0.00776 1.17442 0.81415 0.75540 0.52270 0.91577 0.78899 0.89760 0.03200 0.22602 0.10478 1.17442 0.81415 0.75557 0.51748 0.91327 0.78809 0.90089 0.02417 0.20419 0.13388 1.17440 0.81411 0.75422 0.52847 0.79051 0.90410 0.91345 0.23290 0.00974 0.13130 1.17441 0.81414 0.75472 0.53419 0.78262 0.91778 0.90669 0.18958 0.06802 0.08980 1.17442 0.81418 0.75453 0.53316 0.93069 0.78961 0.88263 0.14566 0.19682 0.02264 1.17445 0.81413 0.75915 0.53367 0.77301 0.92781 0.89158 0.20182 0.14760 0.00287 0.51246 0.27771 0.51487 0.23415 0.51321 0.29033 0.50340 0.23508 0.50968 0.25389 0.51384 0.29486 0.51670 0.25504 0.51181 0.20981 0.51545 0.24298 0.51663 0.25460 0.51613 0.25730 0.51567 0.25684 0.51823 0.25390 0.50992 0.21290 0.51575 0.25468 0.51633 0.26021 0.51648 0.26146 0.51573 0.25442 0.51543 0.25175 0.51615 0.25790 0.51541 0.25158 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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.204209 -0.338714 -0.300998 -0.372464 -0.583831 0.453497 0.108216 0.498163 0.304806 -0.451896 -0.366241 -0.398897 -0.427389 -0.230264 -0.226788 -0.332651 -0.354323 -0.241835 -0.231818 -0.226103 -0.253191 -0.231948 -0.244335 -0.226091 0.209827 0.250975 0.196460 0.261515 0.236430 0.191303 0.228257 0.278378 0.241572 0.228774 0.226578 0.227489 0.227867 0.277175 0.229574 0.223454 0.222053 0.229848 0.232819 0.225949 0.233006 0.00000 7.95728340e-01 -5.30886996e-01 1.08364904e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0225 -1.3494 2.7544 3.6740 -131.1426 -130.6408 -133.1272 -0.2881 2.5877 3.1662 0.4943 0.9961 -1.4904 -0.2881 2.5877 3.1662 21.1785 -95.1047 -1.9533 62.9811 12.0032 12.1552 16.5217 -1.4591 -6.6503 -30.4485 -9051.3839 -4405.6846 -983.9174 1621.5371 77.1448 1247.5177 -173.6069 77.9270 -255.0463 -2539.9843 -1671.3519 -881.2226 -52.3545 -34.6309 420.8337 0 -979.5797082 7.916E-9 5.193E-6 0.3675009,0.740541,-1.1080419,-0.2142069,1.9239056,2.3539751 C01 [X(C22H21N1O1)] 0.7957283 -0.530887 1.083649 @ -0.000000862 0.000002633 0.000001413 0.000015473 0.000004268 -0.000019004 -0.000016300 -0.000007542 0.000001716 -0.000021918 -0.000001071 0.000001287 0.000010333 -0.000004639 0.000002354 0.000016604 -0.000003351 0.000017628 0.000000141 0.000004892 -0.000000286 -0.000007285 -0.000001035 -0.000002560 0.000005458 0.000001573 0.000002626 -0.000017272 -0.000000873 -0.000011144 0.000008948 0.000003631 -0.000009322 0.000002344 0.000002808 0.000001770 -0.000000877 -0.000000802 -0.000000840 0.000010916 0.000006748 -0.000007120 -0.000011723 -0.000001895 -0.000004134 -0.000002507 -0.000001999 -0.000000393 -0.000000080 -0.000000662 0.000000793 0.000000662 -0.000003446 0.000012082 -0.000000923 -0.000000058 0.000001143 0.000000737 -0.000001125 -0.000000052 -0.000000405 -0.000000484 -0.000001651 -0.000000121 0.000000637 -0.000000367 0.000000973 0.000000220 -0.000001572 0.000001006 0.000000892 0.000000888 0.000002371 -0.000000394 -0.000000759 0.000001761 -0.000000742 0.000001139 0.000002132 0.000001465 -0.000000305 0.000002107 0.000001698 0.000010121 -0.000001320 -0.000000488 0.000000606 -0.000002415 0.000001039 -0.000001081 0.000002077 -0.000000925 0.000001446 -0.000000950 0.000000653 0.000001797 -0.000000309 -0.000001013 0.000000192 -0.000000242 -0.000000869 0.000000045 -0.000001835 -0.000000210 0.000001588 0.000000648 0.000000125 0.000000904 0.000002063 0.000000299 -0.000000206 0.000000810 -0.000000125 0.000000710 -0.000000321 0.000000173 -0.000000294 0.000000397 -0.000000333 0.000000052 -0.000000169 -0.000000717 -0.000000348 -0.000000492 0.000000485 0.000000191 0.000001019 0.000000455 -0.000000346 -0.000000116 0.000000041 -0.000000355 -0.000000541 0.000000062 -0.000000354 294.2414999999998 AuxInfo=1/0/N:23,18,24,19,20,14,15,21,22,12,13,10,11,16,17,5,4,8,6,9,3,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s1s3;s5;s7;s6;s6;s8;s8;s10;s11;s9;s9;s14s15;s12;s13;s16;s17;s19s20;s21s22;s3;s4;s4;s2;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000022768 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:23,18,24,19,20,14,15,21,22,12,13,10,11,16,17,5,4,8,6,9,3,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s1s3;s5;s7;s6;s6;s8;s8;s10;s11;s9;s9;s14s15;s12;s13;s16;s17;s19s20;s21s22;s3;s4;s4;s2;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3791.inp" -scrdir="/scratch/" chk=000022768-Freq.chk nprocshared=8 mem=31GB #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 000022768 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000185 0.000050 0.083605 0.025811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.908692e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1810.4393091714 282 660 282 84 84 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 45 45 45 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 0 294.2414999999998 AuxInfo=1/0/N:23,18,24,19,20,14,15,21,22,12,13,10,11,16,17,5,4,8,6,9,3,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s1s3;s5;s7;s6;s6;s8;s8;s10;s11;s9;s9;s14s15;s12;s13;s16;s17;s19s20;s21s22;s3;s4;s4;s2;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768352 0.000000 2.457488 1.469507 0.000000 3.147385 1.474539 2.511700 0.000000 4.221610 2.479746 3.847147 1.549161 0.000000 3.369099 2.446429 1.533907 3.817860 4.908495 0.000000 1.263037 2.498425 1.561805 3.111328 4.467126 2.525207 0.000000 5.133649 3.835133 5.051388 2.545049 1.521190 6.275949 5.466015 0.000000 2.404153 3.878032 2.645994 4.391203 5.842923 3.280605 1.505883 6.709832 0.000000 4.674332 3.514897 2.572063 4.784102 5.881609 1.415438 3.658601 7.214258 4.025082 0.000000 3.464119 3.039472 2.547818 4.472841 5.303379 1.418456 3.052052 6.745531 3.907602 2.446284 0.000000 5.134458 4.596475 5.679259 3.297332 2.552119 6.984458 5.713698 1.419768 6.877664 8.060294 7.338510 0.000000 6.362477 4.752452 5.918729 3.478003 2.561439 7.116040 6.521477 1.418271 7.678547 7.861462 7.735325 2.437849 0.000000 5.738538 4.685461 3.870102 6.046640 7.005796 2.455751 4.823213 8.410082 5.103580 1.413702 2.827621 9.279408 9.058787 0.000000 4.800437 4.337301 3.850544 5.800871 6.525767 2.453360 4.377053 8.009542 5.007629 2.822641 1.411520 8.657497 8.947781 2.446937 0.000000 3.709850 4.474324 3.066065 5.038027 6.562506 3.449157 2.583054 7.435298 1.421831 3.673631 4.377538 7.775059 8.219235 4.717232 5.280522 0.000000 2.803983 4.992834 3.928173 5.363909 6.721002 4.513958 2.503118 7.454945 1.422901 5.325150 4.847849 7.367496 8.518973 6.272189 5.868554 2.448226 0.000000 5.792117 5.021953 4.371462 6.480174 7.289543 2.838046 5.115558 8.766728 5.522126 2.448686 2.451188 9.548341 9.553881 1.413867 1.415406 5.427219 6.510308 0.000000 6.343039 5.929819 6.941749 4.554615 3.855300 8.305899 6.911512 2.463745 7.949679 9.335545 8.720128 1.412539 2.819834 10.592917 10.052486 8.805375 8.346750 10.919825 0.000000 7.375869 6.053264 7.140793 4.688783 3.863059 8.418515 7.595655 2.464419 8.654556 9.165395 9.058841 2.821000 1.414036 10.401155 10.305609 9.201900 9.382032 10.926151 2.443699 0.000000 4.862403 5.881704 4.476775 6.375805 7.911471 4.739755 3.865228 8.697005 2.458939 4.775962 5.574080 8.951218 9.448336 5.623234 6.312035 1.411270 2.821831 6.335319 9.892696 10.346655 0.000000 4.211352 6.283714 5.105029 6.635253 8.041949 5.561351 3.811839 8.712662 2.461050 6.136553 5.948614 8.598643 9.709186 6.977749 6.809479 2.828019 1.407722 7.282755 9.486139 10.506420 2.448114 0.000000 7.371502 6.557319 7.592224 5.134278 4.373027 8.951880 7.770371 2.852233 8.779806 9.837608 9.500616 2.450631 2.450149 11.107345 10.807986 9.472856 9.307475 11.553580 1.414965 1.413790 10.555597 10.406854 0.000000 5.067265 6.661719 5.330072 7.073084 8.571137 5.658287 4.348122 9.275004 2.843858 5.908895 6.263010 9.324480 10.134154 6.697851 7.008952 2.449800 2.445421 7.208232 10.206593 10.953810 1.414004 1.416154 10.990303 0.000000 3.243144 2.157073 1.119818 2.774423 4.220338 2.163559 2.172408 5.246908 2.764117 2.628746 3.453381 5.953808 5.904660 4.039587 4.615874 2.727287 4.148757 4.852466 7.100028 7.060014 4.081815 5.141142 7.595140 5.117367 0.000000 2.521944 2.101849 2.757524 1.104512 2.173225 4.183957 2.752085 2.776365 3.953845 5.278007 4.739846 3.030378 3.892642 6.563202 6.135810 4.811316 4.697567 6.929427 4.241290 4.897364 6.067585 5.977048 5.044507 6.569524 3.079884 0.000000 3.896873 2.171402 2.841202 1.119375 2.189638 4.184721 3.584532 2.771190 4.613426 4.882978 5.105913 3.661837 3.284900 6.216175 6.390392 4.989989 5.679772 6.869676 4.705406 4.419016 6.261261 6.823061 5.025110 7.076622 2.642745 1.790684 0.000000 3.718913 1.027089 2.078573 2.104243 2.660485 2.524913 3.381930 4.108797 4.688725 3.342202 3.081329 5.085505 4.842059 4.369375 4.170867 5.107665 5.878469 4.716423 6.411829 6.221572 6.513748 7.132515 6.900461 7.407715 2.609570 2.982519 2.594756 0.000000 3.987151 2.663402 4.051208 2.155074 1.105746 4.953640 4.482782 2.178300 5.943629 6.081412 5.048498 2.754822 3.396007 7.096255 6.231581 6.832088 6.694343 7.164915 4.134118 4.588880 8.188705 8.072368 4.887639 8.739238 4.675000 2.487481 3.084318 2.882735 0.000000 4.986454 2.723518 4.126332 2.180156 1.108900 4.962005 5.057977 2.167117 6.429626 5.752753 5.389797 3.438391 2.677760 6.780722 6.473933 6.991621 7.444521 7.102859 4.614833 4.080054 8.368758 8.749000 4.875073 9.161739 4.426948 3.086247 2.543163 2.470616 1.783094 0.000000 5.073809 3.757765 2.781597 4.793318 5.976525 2.179828 3.936875 7.180969 4.141373 1.097829 3.441850 8.083379 7.674722 2.178291 3.920383 3.507692 5.516530 3.441887 9.273574 8.920065 4.542139 6.225000 9.654564 5.819996 2.372644 5.324776 4.637425 3.605306 6.364127 5.819695 0.000000 2.854030 2.914662 2.724490 4.210517 4.910296 2.171450 2.856954 6.307504 3.920771 3.433403 1.095505 6.739641 7.431450 3.922989 2.186171 4.715914 4.655720 3.449072 8.127049 8.712108 5.929405 5.879564 9.022259 6.432277 3.797411 4.316647 5.030716 3.154233 4.470462 5.155608 4.339100 0.000000 4.448952 4.407688 5.414395 3.298303 2.748595 6.674257 5.220470 2.177900 6.397769 7.869636 6.872268 1.097338 3.432619 9.049412 8.194307 7.443646 6.746786 9.195729 2.177644 3.918327 8.604739 8.008534 3.443513 8.859206 5.848632 2.784665 3.919820 5.019911 2.579915 3.776112 8.011296 6.156683 0.000000 6.704237 4.694664 5.854913 3.615292 2.765564 6.918976 6.698432 2.177241 7.855519 7.504721 7.609292 3.433370 1.097532 8.643959 8.733415 8.251119 8.837987 9.207592 3.917350 2.178031 9.505446 10.017968 3.442502 10.322942 5.760954 4.288829 3.273392 4.573073 3.699514 2.446548 7.262316 7.441830 4.340338 0.000000 6.733582 5.580765 4.748568 6.872336 7.838045 3.446669 5.741820 9.204664 5.877100 2.178400 3.923408 10.140704 9.740428 1.095807 3.441330 5.269540 7.057748 2.180004 11.421128 11.067799 6.014114 7.628547 11.849109 7.169156 4.722200 7.438015 6.910663 5.202447 8.014630 7.534005 2.505624 5.018734 9.978326 9.242843 0.000000 5.271281 5.059448 4.722096 6.488589 7.068033 3.444851 5.067772 8.550792 5.727824 3.918468 2.175253 9.115232 9.561023 3.440196 1.095829 6.144945 6.409871 2.179942 10.521539 10.912409 7.123751 7.351153 11.350889 7.676910 5.583897 6.761740 7.190861 4.908482 6.619559 7.043095 5.016201 2.518647 8.569238 9.395873 4.347494 0.000000 4.083784 4.118354 2.713908 4.760660 6.266507 2.987466 2.834954 7.203609 2.191852 2.914257 4.160386 7.735837 7.862152 4.043997 5.013904 1.093469 3.447677 4.968990 8.794839 8.907509 2.162803 3.921322 9.337398 3.432054 2.113695 4.772488 4.581602 4.580322 6.641738 6.537967 2.528556 4.682791 7.525776 7.756921 4.504468 5.991094 0.000000 2.426742 5.018096 4.208121 5.306381 6.506989 4.860414 2.654369 7.191063 2.163713 5.878230 4.962656 6.944053 8.364118 6.809551 6.033040 3.429918 1.095028 6.877187 7.917647 9.192210 3.916590 2.187085 8.995368 3.447080 4.636088 4.515917 5.792430 5.954381 6.334304 7.322870 6.186617 4.529678 6.201797 8.785552 7.689471 6.433902 4.341373 0.000000 6.813516 6.079844 5.467251 7.543069 8.287211 3.933870 6.173755 9.780099 6.512277 3.442249 3.444080 10.576467 10.549926 2.180299 2.182472 6.366373 7.427843 1.095827 11.957101 11.935058 7.158851 8.115404 12.586300 7.996396 5.928038 8.007035 7.935528 5.717863 8.124529 8.047001 4.347181 4.356461 10.214312 10.166925 2.512440 2.512938 5.922801 7.792783 0.000000 6.662311 6.656247 7.586787 5.326851 4.727958 8.964512 7.352670 3.453347 8.313173 10.062453 9.303840 2.176892 3.915942 11.320818 10.649800 9.256785 8.532340 11.589879 1.096126 3.438344 10.270737 9.622448 2.180235 10.441569 7.792643 4.833377 5.553101 7.226927 4.847662 5.572157 10.039656 8.629801 2.504481 5.013454 12.186193 11.063102 9.362959 8.007325 12.628691 0.000000 8.341543 6.850493 7.907954 5.529531 4.738819 9.148838 8.467943 3.453971 9.482403 9.779615 9.862107 3.917181 2.178797 10.999343 11.071170 9.918493 10.268249 11.599840 3.438704 1.096198 11.037076 11.351719 2.179402 11.710542 7.727091 5.832732 5.116973 6.924264 5.527388 4.772237 9.452097 9.590969 5.014505 2.505155 11.591117 11.716678 9.549896 10.143807 12.590906 4.346638 0.000000 5.835906 6.529370 5.110658 7.038963 8.581187 5.250218 4.753535 9.365235 3.449291 4.994459 6.188532 9.717993 10.001662 5.737009 6.799200 2.174393 3.917294 6.599540 10.634505 10.895859 1.095463 3.441385 11.194820 2.178670 4.553468 6.842972 6.795781 7.054804 8.942745 8.943832 4.594973 6.684385 9.455033 9.969250 5.929827 7.667430 2.483586 5.012027 7.349624 11.066108 11.508830 0.000000 4.854509 7.163600 6.066989 7.452728 8.794015 6.526231 4.676287 9.391221 3.451931 7.163001 6.779190 9.135368 10.436104 7.951044 7.603564 3.923501 2.173365 8.152295 9.955259 11.164349 3.441454 1.095483 10.945040 2.181245 6.171285 6.700114 7.696694 8.047621 8.752908 9.568276 7.299990 6.605415 8.474128 10.824034 8.618082 8.039110 5.016793 2.524572 8.941776 9.978103 12.040374 4.347553 0.000000 8.332490 7.629122 8.621352 6.191598 5.468927 10.006720 8.743126 3.948155 9.682803 10.877149 10.573331 3.444505 3.444521 12.163280 11.890361 10.360051 10.144644 12.632630 2.182909 2.181964 11.381353 11.185223 1.095924 11.769022 8.580240 6.049749 6.028535 7.984876 5.963856 5.951406 10.656550 10.085809 4.349333 4.348709 12.889616 12.433210 10.252128 9.822753 13.670022 2.514541 2.513834 12.006163 11.674610 0.000000 6.137189 7.745812 6.400988 8.135613 9.640031 6.672368 5.443806 10.302297 3.939692 6.814473 7.264649 10.321663 11.129370 7.511518 7.919087 3.442175 3.438790 8.034040 11.148005 11.902282 2.180237 2.182990 11.913673 1.095834 6.135507 7.621018 8.092147 8.477024 9.823829 10.230446 6.680063 7.464249 9.862792 11.320389 7.886774 8.563033 4.333256 4.356714 8.749648 11.345666 12.634667 2.510299 2.514677 12.651599 0.000000 C22H21NO 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 0 294.2414999999998 AuxInfo=1/0/N:23,18,24,19,20,14,15,21,22,12,13,10,11,16,17,5,4,8,6,9,3,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s1s3;s5;s7;s6;s6;s8;s8;s10;s11;s9;s9;s14s15;s12;s13;s16;s17;s19s20;s21s22;s3;s4;s4;s2;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3182461 0.1159234 0.0941133 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= 17391 NPrTT= 88977 LenC2= 14389 LenP2D= 44445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.23D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 266 267 267 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -979.212539971426 -979.335615642761 -0.123075671335 -979.425189098130 -0.089573455369 -978.612432965693 0.812756132436 -979.504977013673 -0.892544047980 -979.574361912143 -0.069384898470 -979.578889908379 -0.004527996236 -979.579684807474 -0.000794899095 -979.579736039080 -0.000051231606 -979.579743123148 -0.000007084068 -979.579640649359 0.000102473789 -979.579641080986 -0.000000431627 -979.579641108626 -0.000000027640 -979.579641739028 -0.000000630402 -979.579641786032 -0.000000047004 -979.579641786849 -0.000000000817 -979.579641787211 -0.000000000362 -979.579641787228 -0.000000000016 -979.579641787 18 9.744112600171e+02 -5.897893343170e+03 2.133463132195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738736. IVT= 261628 IEndB= 261628 NGot= 4160749568 MDV= 3364343285 LenX= 3364343285 LenY= 3364263320 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490447. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.53D+02 8.12D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.51D+02 1.78D+00. 135 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 4.29D-01 5.06D-02. 135 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.16D-04 7.93D-04. 92 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 3.29D-08 1.49D-05. 4 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.96D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.62D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 639 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.764 17.685 240.478 -8.666 -14.749 209.832 445.654 37.045 414.910 -42.131 -48.303 477.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3608.400S 2017-04-28T10:30:32.000+02:00 -18.75356 -13.98078 -9.98722 -9.94469 -9.92418 -9.92222 -9.92122 -9.92106 -9.91814 -9.91642 -9.91376 -9.91355 -9.91259 -9.91147 -9.91049 -9.90885 -9.90844 -9.90505 -9.90051 -9.89983 -9.89921 -9.89824 -9.89639 -9.89354 -0.95037 -0.82965 -0.78764 -0.77924 -0.77011 -0.71691 -0.69857 -0.68786 -0.68523 -0.67820 -0.66662 -0.64536 -0.61831 -0.57449 -0.55995 -0.55106 -0.54863 -0.53854 -0.53510 -0.51398 -0.49771 -0.47270 -0.45892 -0.45065 -0.43751 -0.42614 -0.42102 -0.41271 -0.40900 -0.40352 -0.39664 -0.38732 -0.38661 -0.38320 -0.37736 -0.37579 -0.36716 -0.36385 -0.35669 -0.34721 -0.34303 -0.33243 -0.32628 -0.32103 -0.31954 -0.30906 -0.30647 -0.30464 -0.30144 -0.29676 -0.28846 -0.28452 -0.24047 -0.23561 -0.23093 -0.22899 -0.21910 -0.21135 -0.20009 -0.16877 -0.09785 -0.04939 -0.04230 -0.04035 -0.03145 -0.02943 -0.00851 0.06968 0.07492 0.08822 0.09298 0.09607 0.09907 0.10309 0.10694 0.11568 0.11931 0.12194 0.12932 0.13124 0.13500 0.13573 0.14202 0.14613 0.15335 0.15656 0.15857 0.16201 0.16735 0.17059 0.17676 0.18108 0.18668 0.18899 0.19518 0.20202 0.20680 0.21648 0.22253 0.22609 0.23077 0.23922 0.24601 0.24805 0.25762 0.26370 0.26822 0.27129 0.27201 0.27674 0.28055 0.28752 0.29354 0.30171 0.30480 0.31232 0.31589 0.31758 0.32258 0.33019 0.33444 0.33584 0.34374 0.34726 0.35155 0.35355 0.35779 0.36096 0.36421 0.36790 0.37253 0.37613 0.37750 0.38100 0.38537 0.38666 0.39479 0.39823 0.40007 0.40383 0.40900 0.41015 0.41718 0.41954 0.42243 0.42790 0.43300 0.43849 0.43962 0.44886 0.45559 0.46596 0.47205 0.48591 0.49178 0.49442 0.49910 0.50947 0.52749 0.53327 0.54259 0.55485 0.56441 0.57524 0.58749 0.59264 0.61018 0.61457 0.61583 0.62240 0.62844 0.63314 0.63846 0.64757 0.65389 0.66708 0.67040 0.67670 0.68885 0.71966 0.72171 0.72720 0.75583 0.77476 0.78134 0.80301 0.82445 0.83178 0.84736 0.87587 0.88545 0.90000 0.90709 0.91163 0.91987 0.92075 0.92571 0.93019 0.95581 0.95927 0.96766 0.99161 0.99838 1.00571 1.03672 1.04093 1.05169 1.06242 1.07160 1.08726 1.08926 1.10842 1.12155 1.12782 1.13648 1.16263 1.17618 1.19202 1.20600 1.22210 1.23765 1.25070 1.27356 1.28839 1.32505 1.32883 1.36197 1.38962 1.40348 1.48708 1.49077 1.50374 1.60552 1.75228 22.28106 22.33524 22.37195 22.50854 22.52728 22.54439 22.55013 22.55428 22.56044 22.59212 22.60117 22.64459 22.64882 22.67044 22.67164 22.68061 22.68210 22.68429 22.70346 22.77133 22.77797 22.78368 31.55229 41.57276 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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.204040 -0.338665 -0.301117 -0.372549 -0.583708 0.453781 0.107535 0.498236 0.305279 -0.451819 -0.366192 -0.398988 -0.427375 -0.230335 -0.226794 -0.332676 -0.354435 -0.241828 -0.231911 -0.226035 -0.253170 -0.231918 -0.244362 -0.226093 0.209851 0.251008 0.196462 0.261524 0.236395 0.191263 0.228200 0.278302 0.241535 0.228811 0.226592 0.227467 0.227813 0.277247 0.229570 0.223488 0.222023 0.229847 0.232797 0.225974 0.233007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C C C C C C C C C C C C -0.204040 -0.077140 -0.091266 0.074921 -0.156050 0.453781 0.107535 0.498236 0.305279 -0.223619 -0.087890 -0.157452 -0.198564 -0.003743 0.000673 -0.104862 -0.077188 -0.012258 -0.008424 -0.004012 -0.023323 0.000878 -0.018388 0.006914 0.00000 -9.05056260e-01 -3.58008454e-02 1.12671434e+00 2.75764014e+02 1.76845054e+01 2.40478026e+02 -8.66602968e+00 -1.47490778e+01 2.09832228e+02 -14.5768 -5.1028 -3.9375 -0.0005 0.0007 0.0007 10.1830 13.5740 19.0676 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5782 12.0659 19.0504 21.6265 34.0398 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