Gaussian 09 GINC-KIMIK2132 CBGUSER 000034375 EM64L-G09RevD.01 2-May-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 198.15589999999992 0 1 AuxInfo=1/0/N:16,10,11,12,15,8,7,14,13,6,5,9,3,4,2,1/E:(2,3)/CRV:12.3,16.1/rA:41O1NCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5s7;s1s4s6;s3;s3;s4;s2s6;s2;s14;s15;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19397.inp" -scrdir="/scratch/" chk=000034375.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 000034375 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 9 13 14 34 4 5 10 11 7 9 12 6 8 17 9 13 18 8 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 15 35 36 16 37 38 39 40 41 1.2215 1.4493 1.4592 1.0196 1.5538 1.5606 1.5433 1.5423 1.5469 1.5346 1.5099 1.559 1.5501 1.0933 1.5233 1.5164 1.0961 1.5442 1.0963 1.0952 1.0959 1.0916 1.0963 1.0931 1.0957 1.0962 1.096 1.092 1.0956 1.0945 1.095 1.0986 1.0947 1.5267 1.0967 1.097 1.521 1.0968 1.0967 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 13 13 14 4 4 4 5 5 10 3 3 3 7 7 9 3 3 3 6 6 8 5 5 5 9 9 13 4 4 4 8 8 19 5 5 5 7 7 21 1 1 4 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 2 2 2 6 6 32 2 2 2 15 15 35 14 14 14 16 16 37 15 15 15 39 39 40 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 34 34 5 10 11 10 11 11 7 9 12 9 12 12 6 8 17 8 17 17 9 13 18 13 18 18 8 19 20 19 20 20 7 21 22 21 22 22 4 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 32 33 32 33 33 15 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 111.2092 109.993 109.8736 92.2523 114.5816 114.9292 114.8008 113.9994 106.2422 103.8762 100.2129 117.828 103.2975 115.0132 114.5305 103.4542 102.2388 114.4818 109.883 112.9393 112.9524 98.0149 116.5044 110.3227 112.9351 108.2827 110.0492 102.9413 112.1491 112.3949 110.7686 110.8006 107.7917 103.1574 110.6496 114.6599 110.2541 112.4797 105.7241 125.8035 125.1816 109.0021 110.7599 114.2057 110.3626 105.9191 107.696 107.5943 110.7157 110.259 114.5494 107.6823 106.1737 107.1419 110.8842 111.3765 111.3816 107.7927 107.0843 108.1378 110.4995 109.182 111.7299 108.0022 112.0365 105.1543 110.3077 109.9483 110.1782 109.2097 109.2594 107.8922 111.353 110.1596 110.0554 108.8804 109.112 107.1761 111.0017 111.0187 110.2442 108.3246 108.0745 108.0706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 14 14 14 34 34 34 13 13 13 34 34 34 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 9 9 9 12 12 12 3 3 7 7 12 12 3 3 3 7 7 7 9 9 9 3 3 3 8 8 8 17 17 17 3 3 3 6 6 6 17 17 17 5 5 13 13 18 18 5 5 5 9 9 9 18 18 18 4 4 4 19 19 19 20 20 20 2 2 2 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 32 33 6 32 33 15 35 36 15 35 36 7 9 12 7 9 12 7 9 12 6 8 17 6 8 17 6 8 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 8 19 20 8 19 20 8 19 20 1 6 1 6 1 6 29 30 31 29 30 31 29 30 31 9 13 18 9 13 18 9 13 18 7 21 22 7 21 22 7 21 22 1 4 1 4 1 4 2 32 33 2 32 33 2 32 33 5 21 22 5 21 22 5 21 22 16 37 38 16 37 38 16 37 38 39 40 41 39 40 41 39 40 41 179.5696 -61.7836 54.1041 -58.4777 60.1691 176.0568 178.5901 -60.9097 57.8796 56.5681 177.0682 -64.1425 53.9803 -52.593 -177.4919 172.6408 66.0675 -58.8314 -63.8687 -170.442 64.6591 58.6481 -55.5394 -178.0345 -59.8273 -174.0148 63.4901 177.2847 63.0971 -59.398 77.2348 -42.2375 -163.5934 -177.7553 62.7724 -58.5835 -50.7928 -170.2651 68.3791 -72.8232 168.1162 47.1862 -177.5599 63.3795 -57.5505 54.9987 -64.0619 175.0081 -32.9949 -152.0966 86.2657 71.2492 -47.8525 -169.4902 -163.2267 77.6716 -43.9661 -149.1829 32.0679 103.7807 -74.9686 -22.0536 159.1971 -179.9973 -59.9596 60.8551 -56.935 63.1027 -176.0827 62.5326 -177.4297 -56.615 -39.7582 -160.4198 73.195 68.8024 -51.8592 -178.2444 -164.0867 75.2517 -51.1335 38.0658 -79.8402 160.7079 -71.3014 170.7926 51.3407 161.595 43.689 -75.7629 -174.4272 4.3317 -51.1332 127.6257 70.9969 -110.2442 -66.5946 174.0428 58.6975 -178.9401 61.6973 -53.648 59.9266 -59.436 -174.7813 -3.1983 114.9846 -127.2849 116.8594 -124.9577 -7.2271 -123.5605 -5.3776 112.3529 -179.1211 -58.2139 59.75 59.9367 -179.1561 -61.1921 -57.8621 63.045 -178.991 -60.2097 60.3399 -179.9318 178.1367 -61.3137 58.4145 61.469 -177.9814 -58.2532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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= 10731 NPrTT= 53061 LenC2= 9810 LenP2D= 32009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.34D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00233 0.00251 0.00394 0.00413 0.00427 0.00488 0.00804 0.00884 0.00995 0.01822 0.02264 0.02334 0.02643 0.03111 0.03613 0.03683 0.03802 0.04112 0.04311 0.04344 0.04717 0.04774 0.04859 0.04924 0.05055 0.05141 0.05168 0.05290 0.05434 0.05561 0.05566 0.05585 0.05596 0.05630 0.05639 0.05758 0.05782 0.05999 0.06525 0.06791 0.06885 0.07240 0.07676 0.08357 0.09135 0.09193 0.09304 0.09630 0.10649 0.11325 0.11775 0.12209 0.12655 0.12828 0.13937 0.14440 0.15851 0.15916 0.15983 0.16000 0.16000 0.16001 0.16002 0.16023 0.16030 0.16097 0.16146 0.16352 0.18231 0.21769 0.21874 0.22442 0.22796 0.23360 0.24450 0.24868 0.25117 0.26261 0.26420 0.27099 0.28316 0.28647 0.28977 0.29186 0.29792 0.30506 0.30771 0.31466 0.33549 0.34017 0.34039 0.34042 0.34070 0.34092 0.34102 0.34122 0.34133 0.34154 0.34170 0.34187 0.34210 0.34239 0.34253 0.34282 0.34295 0.34297 0.34429 0.34451 0.34597 0.34777 0.34913 0.36662 0.37859 0.39379 0.44971 0.90769 RFO step: Lambda=-1.38917974D-07. 1 2 3 0.00180512 0.00000162 0.00000000 0.00000084 0.00000006 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.37297 2.79408 2.79661 1.94901 2.99396 2.98588 2.93161 2.92283 2.99180 2.91405 2.88215 2.94998 2.93987 2.08115 2.92527 2.91277 2.09990 2.96531 2.08794 2.08868 2.08565 2.08262 2.08993 2.08603 2.09108 2.09016 2.09176 2.08284 2.08783 2.08918 2.08847 2.11182 2.09235 2.91288 2.09552 2.11801 2.91709 2.09837 2.09108 2.09064 2.09079 2.08820 2.00259 1.93937 1.93774 1.63773 1.97696 1.98759 2.00220 1.98613 1.87067 1.77509 1.76005 2.08488 1.78250 2.01014 2.00694 1.78216 1.78531 2.01288 1.89191 1.97885 1.99144 1.76787 2.08010 1.89548 1.97743 1.86970 1.86307 1.82194 1.94100 1.90344 1.97129 1.95881 1.86768 1.79527 1.93413 1.95538 1.94612 1.97216 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0.00060 0.00066 0.00098 0.00081 0.00087 0.00119 0.00056 0.00062 0.00094 -0.00014 -0.00007 -0.00024 0.00014 0.00021 0.00004 -0.00009 -0.00003 -0.00019 0.00017 0.00013 0.00014 0.00018 0.00013 0.00014 0.00015 0.00011 0.00012 2.37301 2.79433 2.79685 1.94908 2.99395 2.98603 2.93168 2.92282 2.99167 2.91423 2.88221 2.94966 2.93980 2.08113 2.92508 2.91302 2.09997 2.96536 2.08795 2.08876 2.08555 2.08259 2.08992 2.08599 2.09108 2.09016 2.09177 2.08280 2.08781 2.08915 2.08845 2.11156 2.09238 2.91280 2.09553 2.11794 2.91700 2.09838 2.09109 2.09064 2.09079 2.08815 2.00246 1.93915 1.93752 1.63769 1.97710 1.98726 2.00220 1.98608 1.87089 1.77492 1.76011 2.08481 1.78262 2.01029 2.00685 1.78215 1.78547 2.01278 1.89170 1.97875 1.99169 1.76810 2.07996 1.89577 1.97723 1.86975 1.86289 1.82209 1.94106 1.90341 1.97136 1.95877 1.86748 1.79515 1.93431 1.95508 1.94597 1.97228 1.86284 2.21237 2.19995 1.87016 1.92300 1.98722 1.92668 1.86574 1.87366 1.88311 1.92730 1.91954 1.98352 1.87426 1.87715 1.87809 1.92861 1.94097 1.94205 1.89081 1.86806 1.89093 1.93170 1.98217 1.88327 1.88085 1.93255 1.85214 1.94028 1.88335 1.96708 1.90799 1.90509 1.85746 1.96409 1.90521 1.89442 1.90964 1.92724 1.86021 1.93785 1.94094 1.94109 1.87937 1.88033 1.88154 3.11734 -1.04766 1.00032 -0.95037 1.16782 -3.06739 3.13769 -1.05342 0.99236 0.92138 3.01346 -1.22395 0.91938 -0.91265 -3.12953 2.99660 1.16457 -1.05231 -1.14273 -2.97476 1.09155 0.97690 -0.98041 3.13058 -1.07967 -3.03698 1.07400 3.03998 1.08267 -1.08953 1.29882 -0.79695 -2.91791 -3.13170 1.05573 -1.06524 -0.90815 -3.00392 1.15830 -1.21414 3.00360 0.89696 -3.06345 1.15430 -0.95235 0.98679 -1.07865 3.09789 -0.55128 -2.68244 1.54532 1.26300 -0.86816 -2.92358 -2.83250 1.31953 -0.73590 -2.62706 0.55336 1.83025 -1.27252 -0.35969 2.82072 3.02953 -1.15306 0.95677 -1.13283 0.96776 3.07760 0.93337 3.03396 -1.13939 -0.66021 -2.84157 1.30502 1.21623 -0.96513 -3.10173 -2.83668 1.26515 -0.87145 0.66591 -1.41576 2.78899 -1.20826 2.99326 0.91483 2.85205 0.77038 -1.30805 -3.04200 0.06113 -0.79322 2.30991 1.25634 -1.92371 -1.08623 3.01999 1.00141 3.12015 0.94318 -1.07540 1.06658 -1.11039 -3.12896 -0.06581 2.00773 -2.17718 2.04532 -2.16433 -0.06605 -2.12486 -0.05133 2.04696 3.13964 -1.01986 1.00122 1.06227 -3.09723 -1.07616 -0.96296 1.16072 -3.10139 -1.04859 1.04372 3.14096 3.11343 -1.07744 1.01980 1.07124 -3.11963 -1.02239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.006660 0.001806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.200080e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 9 13 14 34 4 5 10 11 7 9 12 6 8 17 9 13 18 8 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 15 35 36 16 37 38 39 40 41 1.2557 1.4786 1.4799 1.0314 1.5843 1.5801 1.5513 1.5467 1.5832 1.542 1.5252 1.5611 1.5557 1.1013 1.548 1.5414 1.1112 1.5692 1.1049 1.1053 1.1037 1.1021 1.1059 1.1039 1.1066 1.1061 1.1069 1.1022 1.1048 1.1055 1.1052 1.1175 1.1072 1.5414 1.1089 1.1208 1.5437 1.1104 1.1066 1.1063 1.1064 1.105 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 13 13 14 4 4 4 5 5 10 3 3 3 7 7 9 3 3 3 6 6 8 5 5 5 9 9 13 4 4 4 8 8 19 5 5 5 7 7 21 1 1 4 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 2 2 2 6 6 32 2 2 2 15 15 35 14 14 14 16 16 37 15 15 15 39 39 40 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 34 34 5 10 11 10 11 11 7 9 12 9 12 12 6 8 17 8 17 17 9 13 18 13 18 18 8 19 20 19 20 20 7 21 22 21 22 22 4 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 32 33 32 33 33 15 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 114.7397 111.1178 111.0242 93.8352 113.2713 113.8807 114.7178 113.7968 107.1814 101.7049 100.8435 119.4546 102.1297 115.1727 114.9891 102.1102 102.2906 115.3293 108.3984 113.38 114.1013 101.2914 119.1812 108.603 113.2982 107.1259 106.7461 104.3893 111.2109 109.0589 112.9468 112.2314 107.0103 102.8614 110.8176 112.0349 111.5042 112.9967 106.718 126.7512 126.0462 107.1616 110.1806 113.8569 110.3947 106.8934 107.357 107.8926 110.429 109.9783 113.6541 107.3908 107.5455 107.6041 110.5031 111.2071 111.2835 108.333 107.0273 108.3377 110.6902 113.5657 107.9121 107.765 110.7241 106.1047 111.1865 107.9175 112.7027 109.3099 109.1385 106.4253 112.5309 109.1641 108.5483 109.4112 110.4162 106.5859 111.0325 111.209 111.2183 107.6802 107.7314 107.8024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 14 14 14 34 34 34 13 13 13 34 34 34 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 9 9 9 12 12 12 3 3 7 7 12 12 3 3 3 7 7 7 9 9 9 3 3 3 8 8 8 17 17 17 3 3 3 6 6 6 17 17 17 5 5 13 13 18 18 5 5 5 9 9 9 18 18 18 4 4 4 19 19 19 20 20 20 2 2 2 35 35 35 36 36 36 14 14 14 37 37 37 38 38 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 32 33 6 32 33 15 35 36 15 35 36 7 9 12 7 9 12 7 9 12 6 8 17 6 8 17 6 8 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 8 19 20 8 19 20 8 19 20 1 6 1 6 1 6 29 30 31 29 30 31 29 30 31 9 13 18 9 13 18 9 13 18 7 21 22 7 21 22 7 21 22 1 4 1 4 1 4 2 32 33 2 32 33 2 32 33 5 21 22 5 21 22 5 21 22 16 37 38 16 37 38 16 37 38 39 40 41 39 40 41 39 40 178.6356 -59.9949 57.3297 -54.3925 66.9771 -175.6983 179.7389 -60.3902 56.8297 52.7191 172.59 -70.1901 52.6669 -52.2948 -179.3186 171.6816 66.7199 -60.3039 -65.4935 -170.4552 62.521 55.9778 -56.1779 179.3851 -61.847 -174.0027 61.5602 174.2073 62.0517 -62.3854 74.4046 -45.6658 -167.1876 -179.4468 60.4827 -61.0391 -52.0544 -172.1248 66.3533 -69.5932 172.0618 51.3609 -175.5663 66.0887 -54.6122 56.5035 -61.8415 177.4577 -31.5552 -153.6499 88.5699 72.3926 -49.7022 -167.4823 -162.2662 75.6391 -42.141 -150.5225 31.7048 104.8553 -72.9174 -20.6069 161.6204 173.6229 -66.0256 54.86 -64.8538 55.4977 176.3833 53.5187 173.8702 -65.2442 -37.829 -162.8205 74.7554 69.6775 -55.3141 -177.7381 -162.5416 72.4669 -49.9572 38.1801 -81.0998 159.8294 -69.2023 171.5179 52.4471 163.4291 44.1492 -74.9215 -174.2909 3.5019 -45.4383 132.3546 72.0107 -110.1965 -62.3593 172.9069 57.2708 178.6507 53.9169 -61.7193 60.9802 -63.7537 -179.3898 -3.8048 114.9964 -124.799 117.1418 -124.0571 -3.8524 -121.7776 -2.9764 117.2282 179.8962 -58.4294 57.3792 60.8556 -177.47 -61.6613 -55.1683 66.5061 -177.6853 -60.0899 59.7934 179.956 178.3763 -61.7404 58.4222 61.3691 -178.7477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:16,10,11,12,15,8,7,14,13,6,5,9,3,4,2,1/E:(2,3)/CRV:12.3,16.1/rA:41O1NCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5s7;s1s4s6;s3;s3;s4;s2s6;s2;s14;s15;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.398041 0.000000 3.506574 4.548649 0.000000 2.457712 4.763699 1.553812 0.000000 3.524648 3.111459 1.560624 2.245101 0.000000 2.440621 2.437048 2.449104 2.489525 1.558978 0.000000 3.277828 4.689470 2.441313 1.546872 2.424331 2.985106 0.000000 3.923320 3.651507 2.421598 2.418145 1.550135 2.545020 1.544242 0.000000 1.221504 3.804028 2.369588 1.534614 2.326594 1.523286 2.416580 2.844918 0.000000 3.822235 5.052769 1.543348 2.606031 2.614978 2.955508 3.872205 3.861840 2.936267 0.000000 4.922173 5.693670 1.542327 2.610236 2.602364 3.880432 2.998537 2.946446 3.812317 2.468249 0.000000 2.935572 6.190647 2.623832 1.509891 3.709127 3.836948 2.578313 3.806210 2.561021 3.197932 3.255960 0.000000 3.022976 1.449288 3.844506 3.655440 2.615320 1.516408 3.653789 3.026006 2.533810 4.463710 5.152863 4.993968 0.000000 5.326784 1.459195 5.915147 5.957208 4.444049 3.744814 5.669374 4.662322 4.933302 6.492816 7.020600 7.355297 2.399968 0.000000 6.716749 2.450773 6.872013 7.167440 5.367856 4.886505 6.886912 5.686275 6.231771 7.344448 7.843348 8.614929 3.749713 1.526673 0.000000 7.804847 3.801118 8.275054 8.434240 6.754971 6.212814 8.031122 6.892740 7.449214 8.805630 9.245829 9.856043 4.916378 2.516987 1.521013 0.000000 4.483970 3.014252 2.246092 3.285274 1.093282 2.225820 3.401017 2.218099 3.322485 2.964738 2.919371 4.695055 3.040532 4.358766 4.989219 6.441274 0.000000 2.830714 2.694591 2.785830 3.136150 2.195173 1.096095 3.943043 3.501739 2.137614 2.689965 4.235225 4.302117 2.154196 4.054791 5.013375 6.397577 2.523546 0.000000 3.079708 4.753845 3.384656 2.207581 3.154734 3.280448 1.096302 2.187964 2.564570 4.699238 4.088129 3.010442 3.573152 5.517022 6.857019 7.855824 4.147891 4.308319 0.000000 4.213442 5.672329 2.926163 2.209801 3.203313 4.013431 1.095216 2.187551 3.405688 4.379235 2.929904 2.770633 4.718455 6.630894 7.787005 8.914763 4.053543 4.918396 1.770631 0.000000 4.956069 4.385041 2.822604 3.129237 2.191328 3.500556 2.181108 1.095850 3.843321 4.283479 2.756538 4.365637 4.002168 5.351527 6.185416 7.382323 2.481030 4.346582 2.943187 2.314542 0.000000 4.173080 3.191134 3.409569 3.234122 2.237518 2.783271 2.205745 1.091590 3.265431 4.751428 4.027523 4.617369 2.668765 3.925128 4.988110 6.061880 2.724086 3.803974 2.353910 2.894158 1.743795 0.000000 4.354021 6.131416 2.187082 3.009159 3.556779 3.944988 4.352314 4.607117 3.615671 1.096325 2.628647 3.086201 5.461273 7.562517 8.439049 9.896241 3.948336 3.712321 5.200596 4.660112 4.929058 5.576260 0.000000 3.220640 4.811432 2.227164 2.804128 2.951402 2.684749 4.192477 4.261497 2.589124 1.093115 3.459398 3.340473 4.130310 6.206465 7.125551 8.546320 3.391877 2.172750 4.820584 4.876296 4.895055 4.999419 1.747634 0.000000 4.697019 5.048628 2.181607 3.527969 2.863146 3.359509 4.596932 4.249193 3.758614 1.095729 2.770871 4.256659 4.769850 6.507042 7.146977 8.651700 2.790269 2.914410 5.473981 5.086518 4.523300 5.090735 1.769984 1.766247 0.000000 5.265574 6.640646 2.185514 2.977520 3.547278 4.633208 3.601179 3.895988 4.294697 2.661174 1.096181 3.095933 5.995110 7.990996 8.857505 10.269000 3.932236 4.891933 4.641340 3.372654 3.745875 4.987570 2.348373 3.649637 3.085001 0.000000 5.684314 5.763349 2.179584 3.538029 2.883093 4.260760 3.876342 3.434777 4.525188 2.731106 1.095987 4.291819 5.489070 7.107055 7.732494 9.172950 2.775913 4.459851 4.961263 3.859997 3.073283 4.434839 2.976085 3.783816 2.580520 1.769922 0.000000 5.258320 5.905682 2.229528 2.845568 2.901829 4.275321 2.660342 2.645935 4.158874 3.465323 1.092014 3.500712 5.344429 7.111660 7.960420 9.283028 3.270060 4.848164 3.730080 2.284134 2.178285 3.679607 3.649633 4.374014 3.802629 1.749566 1.760452 0.000000 2.847187 6.532234 3.555864 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3.286209 4.792647 2.238404 2.822750 2.952816 2.676611 4.212429 4.275116 2.609014 1.103880 3.490523 3.430262 4.113704 6.218248 7.108351 8.571050 3.376754 2.133823 4.848574 4.881657 4.923866 4.980553 1.775159 0.000000 4.808798 5.132158 2.197172 3.564621 2.905510 3.428022 4.631316 4.287890 3.833397 1.106554 2.785737 4.320378 4.852415 6.605532 7.204906 8.740714 2.832163 2.971499 5.526976 5.096488 4.564826 5.114966 1.782624 1.787061 0.000000 5.310589 6.714792 2.193151 2.958412 3.571970 4.630418 3.584182 3.902270 4.302984 2.700439 1.106067 3.081934 6.048728 8.110713 8.942065 10.397147 3.997600 4.899490 4.619691 3.315285 3.773943 5.003779 2.393688 3.702702 3.114105 0.000000 5.775395 5.868856 2.188018 3.571002 2.918769 4.290196 3.905063 3.470878 4.581203 2.739171 1.106914 4.327731 5.583773 7.247165 7.828268 9.304847 2.851206 4.481019 5.002982 3.874001 3.123986 4.480876 2.992440 3.797064 2.570448 1.783399 0.000000 5.316918 5.944959 2.230480 2.865306 2.883946 4.237217 2.643710 2.611834 4.175949 3.492031 1.102192 3.545736 5.377103 7.204653 8.010884 9.380418 3.290280 4.821182 3.718774 2.266368 2.160193 3.666335 3.696755 4.401738 3.816212 1.781358 1.782709 0.000000 2.793397 6.587880 3.613073 2.174213 4.463682 4.275624 2.923845 4.357700 2.806502 4.210928 4.301744 1.104831 5.235927 7.690160 9.036608 10.241858 5.528718 4.830382 2.918592 3.091201 5.033141 4.986477 4.110375 4.189541 5.296061 4.146997 5.363236 4.416339 0.000000 4.059784 7.016381 3.020340 2.183635 4.248113 4.658433 2.862600 4.134639 3.538216 3.722720 3.067203 1.105544 5.877847 8.262537 9.443151 10.759837 5.170613 5.175995 3.404595 2.548313 4.453143 5.041443 3.391177 4.158864 4.684240 2.639879 4.140778 3.157399 1.792000 0.000000 3.164420 6.627809 2.940652 2.184311 4.212568 4.145513 3.580125 4.647666 2.907477 2.942739 3.620401 1.105171 5.458022 7.925532 9.117259 10.467131 5.112731 4.340063 4.020546 3.785476 5.234501 5.482033 2.546030 2.979560 4.023603 3.242397 4.533632 4.152466 1.776838 1.792329 0.000000 2.765461 2.180879 4.562850 4.163215 3.585656 2.162365 4.345196 4.049923 2.755852 4.952643 5.996793 5.316933 1.117527 2.820322 4.241396 5.287822 4.075333 2.472728 4.107320 5.449474 5.092444 3.675100 5.871804 4.345217 5.401189 6.719961 6.435934 6.230354 5.320315 6.248653 5.596064 0.000000 3.319555 2.102169 4.181939 3.764906 2.943316 2.193085 3.304531 2.766324 2.859702 5.087454 5.342488 5.095729 1.107226 2.708079 4.132313 5.170902 3.481690 3.079959 3.026124 4.341096 3.737343 2.081411 6.012301 4.844815 5.526333 6.197692 5.811908 5.280511 5.140617 5.808974 5.683598 1.778001 0.000000 4.703505 1.031373 4.690117 5.131339 3.399213 2.669124 5.307588 4.306669 4.122764 4.864871 5.894883 6.528492 2.085361 2.085429 2.666439 4.121617 3.122178 2.445835 5.516166 6.315783 5.012306 4.000249 5.957602 4.480626 4.764779 6.794422 5.882465 6.244404 6.915000 7.292065 6.705508 2.545580 2.975959 0.000000 5.616114 2.104637 6.184762 6.122108 4.678214 4.135719 5.549745 4.566207 5.213207 6.959438 7.202735 7.528507 2.732976 1.108900 2.176260 2.814765 4.670077 4.646659 5.319524 6.481117 5.201515 3.626061 8.001975 6.711188 7.091298 8.193122 7.389849 7.100350 7.618650 8.195960 8.070889 3.163330 2.478349 2.975812 0.000000 5.411854 2.174082 6.576176 6.499168 5.211401 4.219997 6.329381 5.528701 5.270345 6.997322 7.829474 7.813347 2.785718 1.120803 2.182893 2.771550 5.221518 4.373056 6.089638 7.377758 6.332560 4.783571 8.040787 6.492482 7.124396 8.733598 8.014891 7.952374 7.866256 8.649145 8.150036 2.651210 3.078728 2.555577 1.785702 0.000000 6.980577 2.728766 7.015011 7.495752 5.600740 5.068565 7.423283 6.231421 6.501197 7.222513 8.052165 8.933150 4.120370 2.175494 1.110411 2.180652 5.098667 4.899792 7.529489 8.387217 6.748505 5.657990 8.321872 6.880442 6.951631 9.029597 7.882467 8.285057 9.270964 9.659692 9.160527 4.412421 4.661562 2.462270 3.090857 2.550333 0.000000 7.157854 2.709314 6.704582 7.209499 5.163411 5.038144 6.802393 5.437368 6.484547 7.245529 7.505279 8.720444 4.105296 2.164632 1.106554 2.190679 4.602261 5.191497 6.939809 7.644122 5.749032 4.750544 8.343214 7.140022 6.986859 8.567612 7.316291 7.527212 9.087453 9.294926 9.129021 4.744723 4.297812 2.944786 2.502318 3.090819 1.777347 0.000000 8.161138 4.200926 8.572173 8.692316 7.011835 6.584390 8.089465 6.952091 7.785685 9.238231 9.481228 10.130685 5.232716 2.834610 2.198333 1.106320 6.727391 6.890432 7.889832 8.955762 7.379629 6.003989 10.323652 8.992174 9.171762 10.527180 9.480007 9.366355 10.249506 10.773763 10.639545 5.524957 5.109786 4.680781 2.631937 3.125704 3.108072 2.555218 0.000000 7.990697 4.203431 8.805499 8.918444 7.329582 6.594877 8.607579 7.580706 7.785502 9.207298 9.909774 10.300660 5.232068 2.835025 2.200622 1.106396 7.067592 6.659731 8.402397 9.588014 8.175504 6.737395 10.293100 8.773287 9.133154 10.895594 9.914569 9.976741 10.398432 11.077177 10.651973 5.227723 5.408562 4.382298 3.191986 2.580631 2.547078 3.115567 1.786488 0.000000 8.964848 4.686409 9.100188 9.466833 7.570623 7.169014 9.069878 7.816392 8.531545 9.533283 10.003212 10.937852 5.982681 3.527600 2.199703 1.105026 7.078353 7.221796 9.029467 9.961649 8.196690 7.012682 10.639071 9.265715 9.282837 11.048927 9.833114 10.033305 11.180177 11.603699 11.313862 6.265808 6.150927 4.798525 3.823858 3.792647 2.525145 2.539684 1.785965 1.786835 0.000000 1.0518355 0.2437602 0.2299839 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= 204 205 205 206 206 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 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= 10731 NPrTT= 53061 LenC2= 9768 LenP2D= 31776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.47D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -677.081596892387 -677.241602273175 -0.160005380788 -677.453359649560 -0.211757376385 -676.922329261105 0.531030388456 -677.450824138811 -0.528494877706 -677.512149657294 -0.061325518483 -677.512278720649 -0.000129063356 -677.512341138641 -0.000062417991 -677.512343189075 -0.000002050434 -677.512216277598 0.000126911477 -677.512216778896 -0.000000501298 -677.512216697568 0.000000081329 -677.512216806223 -0.000000108655 -677.512216812223 -0.000000006000 -677.512216812411 -0.000000000188 -677.512216812404 0.000000000006 -677.512216812421 -0.000000000016 -677.512216812 17 6.749093968837e+02 -3.982360199590e+03 1.426450979156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283822. IVT= 153872 IEndB= 153872 NGot= 4160749568 MDV= 3915162607 LenX= 3915162607 LenY= 3915118066 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75049547e-01 9.08213230e-01 5.49351588e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001845976 -0.052243666 0.003604323 -0.000939810 0.013425979 -0.011969964 0.000180332 0.008643318 0.000849348 0.014786462 -0.007679382 0.003615445 -0.013389842 0.014703619 0.005257420 0.013406178 0.013885076 -0.016986760 -0.005763132 0.000536805 -0.005474328 -0.003160390 0.007404173 -0.000226781 0.003391714 0.025341769 -0.000677121 -0.000709942 -0.002715867 -0.001777000 -0.000571843 -0.002746937 -0.001901826 0.002116777 -0.004559009 -0.000431391 0.005316703 -0.010951421 0.011507042 -0.006046741 0.012286459 0.006235064 -0.001950089 -0.000741549 -0.004062656 -0.005650275 0.001080368 0.001001833 -0.003578011 0.004481465 0.002166463 -0.002796255 0.000953828 0.007146770 0.002285722 -0.006262174 -0.002758722 0.007341828 -0.000561378 -0.001769286 -0.000117371 0.006106695 0.000255618 -0.007562494 -0.001504827 0.000712118 0.006039299 0.000968255 0.000139521 -0.003735765 -0.006433017 0.002471577 -0.002227002 0.005510047 0.003217306 0.005817287 -0.001019602 0.003041399 -0.002055014 0.005337760 0.003879289 -0.002316523 0.000119932 -0.007518656 0.000371774 -0.005483741 -0.002771090 0.004516073 0.004950381 -0.002878649 0.001983696 -0.002082906 0.005909445 0.002462104 -0.015439112 0.001445137 -0.000811764 0.004532444 -0.006744532 0.000158173 0.003671023 0.009663509 0.002202202 -0.000139803 -0.006442624 -0.006660709 -0.014634822 0.000070947 0.001712272 0.000528293 0.008302786 0.004597056 0.005043097 -0.000783511 -0.000863528 -0.000508406 -0.007324030 -0.002884633 -0.006923171 0.001204276 -0.006740498 0.003120006 0.000802291 0.052243666 0.007892698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -677.525710611390 -677.525744655378 -0.000034043988 -677.525743353464 0.000001301914 -677.525744897506 -0.000001544042 -677.525744943277 -0.000000045771 -677.525744946458 -0.000000003181 -677.525744946686 -0.000000000228 -677.525744946688 -0.000000000003 -677.525744947 8 6.739104593403e+02 -3.948854282297e+03 1.410333891772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283822. IVT= 153872 IEndB= 153872 NGot= 4160749568 MDV= 3915162607 LenX= 3915162607 LenY= 3915118066 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13253 0.85913 0.97756 0.85487 1.29918 1.06778 1.00333 0.42756 0.20966 0.35248 1.15937 0.83097 0.83360 0.76986 0.90934 1.14969 0.98165 0.09295 0.40250 0.14798 1.17442 0.81393 0.71814 0.51906 0.85115 0.84533 0.85231 -0.00886 -0.04149 -0.06464 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0.184992 0.218408 0.209621 0.209172 0.218871 0.00000 -2.38879960e-01 1.02925251e+00 5.54631317e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6072 2.6161 0.1410 2.6893 -94.2360 -110.9226 -95.9632 6.1382 -2.2672 1.7792 6.1379 -10.5486 4.4107 6.1382 -2.2672 1.7792 9.7003 22.6175 3.4671 -6.5646 0.0213 4.0053 2.4250 -3.8208 -3.1639 0.9282 -5415.1749 -1001.7649 -645.7844 -26.5088 -22.7405 17.4607 8.0629 -10.2532 -7.8999 -1087.8016 -1001.9522 -255.2491 -3.9581 -11.1313 -6.7480 0 -677.5257449 7.945E-9 3.611E-5 4.5633799,-7.8426483,3.2792684,4.5636339,-1.6855717,1.3227582 C01 [X(C14H25N1O1)] -0.23888 1.0292525 0.0554631 @ -0.000012868 -0.000011351 0.000006383 0.000019973 0.000115876 0.000028716 0.000016951 0.000028030 0.000050400 0.000002752 -0.000023513 -0.000000231 -0.000067497 -0.000040221 -0.000024582 0.000182193 0.000091173 -0.000037740 -0.000043531 0.000050708 0.000055027 -0.000010135 0.000011235 -0.000039824 -0.000046977 0.000026386 -0.000007857 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-0.000015347 0.000008615 -0.000002686 -0.000007373 0.000010820 -0.000005679 0.000005814 0.000003342 -0.000001704 0.000001946 0.000002886 0.000004603 -0.000009416 0.000016567 -0.000013396 -0.000008050 198.15589999999992 AuxInfo=1/0/N:16,10,11,12,15,8,7,14,13,6,5,9,3,4,2,1/E:(2,3)/CRV:12.3,16.1/rA:41O1NCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5s7;s1s4s6;s3;s3;s4;s2s6;s2;s14;s15;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000034375 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,10,11,12,15,8,7,14,13,6,5,9,3,4,2,1/E:(2,3)/CRV:12.3,16.1/rA:41O1NCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5s7;s1s4s6;s3;s3;s4;s2s6;s2;s14;s15;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20567.inp" -scrdir="/scratch/" chk=000034375-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 000034375 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000053 0.123801 0.027000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.876099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.0841690274 210 484 210 62 62 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 0 198.15589999999992 AuxInfo=1/0/N:16,10,11,12,15,8,7,14,13,6,5,9,3,4,2,1/E:(2,3)/CRV:12.3,16.1/rA:41O1NCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5s7;s1s4s6;s3;s3;s4;s2s6;s2;s14;s15;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.472913 0.000000 3.588188 4.603226 0.000000 2.504394 4.843682 1.584337 0.000000 3.631638 3.162547 1.580059 2.311187 0.000000 2.502149 2.484431 2.443039 2.486537 1.561061 0.000000 3.332103 4.744318 2.456491 1.583193 2.443224 2.945208 0.000000 4.022233 3.716811 2.441998 2.490695 1.555714 2.527879 1.569176 0.000000 1.255721 3.876575 2.409829 1.542049 2.404053 1.547985 2.431130 2.910985 0.000000 3.893486 5.090446 1.551339 2.618949 2.636888 2.969886 3.892174 3.887195 2.967416 0.000000 4.992458 5.767284 1.546696 2.624208 2.619357 3.878104 2.999002 2.953765 3.843373 2.493292 0.000000 2.991596 6.288339 2.685647 1.525170 3.793381 3.868512 2.624265 3.884127 2.586726 3.256625 3.285566 0.000000 3.067216 1.478565 3.893768 3.716375 2.675650 1.541370 3.695848 3.096669 2.580600 4.496440 5.214844 5.069716 0.000000 5.464554 1.479900 6.017963 6.107582 4.539816 3.839741 5.808680 4.798407 5.070093 6.561448 7.139779 7.523799 2.491527 0.000000 6.856770 2.492980 6.937926 7.292575 5.425420 4.971775 6.997546 5.783261 6.357961 7.378837 7.922199 8.760233 3.844731 1.541429 0.000000 8.002739 3.871566 8.388427 8.619052 6.857276 6.343191 8.206875 7.044287 7.631375 8.880079 9.368077 10.064118 5.056002 2.565621 1.543661 0.000000 4.585667 3.052632 2.279989 3.360079 1.101296 2.239244 3.441463 2.243290 3.398436 2.988333 2.974042 4.790259 3.094129 4.420331 5.007711 6.494677 0.000000 2.885520 2.701983 2.772979 3.131917 2.185975 1.111221 3.919296 3.490958 2.155027 2.687613 4.236203 4.339917 2.144214 4.094938 5.049489 6.474153 2.509138 0.000000 3.119795 4.835668 3.412008 2.234514 3.201303 3.263896 1.104891 2.243882 2.578232 4.727700 4.095364 3.030956 3.635071 5.697365 7.017875 8.090108 4.212517 4.306663 0.000000 4.244968 5.755978 2.924025 2.207025 3.229147 3.980920 1.105282 2.235255 3.403509 4.377825 2.908695 2.753363 4.781612 6.805084 7.932521 9.129795 4.112626 4.895070 1.776781 0.000000 5.065569 4.458192 2.858832 3.215670 2.204264 3.498289 2.224886 1.103678 3.919692 4.323824 2.782462 4.456848 4.082273 5.485968 6.274643 7.520469 2.517023 4.347612 3.006918 2.392528 0.000000 4.244899 3.207984 3.421020 3.299074 2.218397 2.730210 2.242346 1.102074 3.308108 4.757790 4.044711 4.695956 2.695737 4.031038 5.061328 6.197241 2.714951 3.754507 2.431463 2.978600 1.769875 0.000000 4.384356 6.171962 2.193975 2.988488 3.583836 3.947907 4.360660 4.633561 3.612037 1.105945 2.661876 3.099390 5.485629 7.635865 8.482381 9.979573 3.990621 3.707246 5.205604 4.639533 4.978418 5.588843 0.000000 3.286210 4.792646 2.238403 2.822751 2.952816 2.676611 4.212429 4.275116 2.609014 1.103880 3.490522 3.430262 4.113704 6.218247 7.108350 8.571050 3.376754 2.133822 4.848574 4.881657 4.923866 4.980552 1.775160 0.000000 4.808798 5.132157 2.197172 3.564622 2.905510 3.428022 4.631316 4.287890 3.833398 1.106555 2.785737 4.320378 4.852416 6.605532 7.204906 8.740714 2.832162 2.971499 5.526976 5.096488 4.564826 5.114966 1.782624 1.787061 0.000000 5.310589 6.714792 2.193151 2.958412 3.571970 4.630418 3.584182 3.902271 4.302984 2.700439 1.106066 3.081934 6.048729 8.110712 8.942064 10.397147 3.997600 4.899490 4.619691 3.315286 3.773943 5.003779 2.393687 3.702702 3.114105 0.000000 5.775395 5.868855 2.188018 3.571002 2.918769 4.290196 3.905063 3.470878 4.581204 2.739170 1.106915 4.327732 5.583773 7.247165 7.828267 9.304847 2.851205 4.481018 5.002982 3.874002 3.123986 4.480876 2.992439 3.797064 2.570447 1.783400 0.000000 5.316919 5.944959 2.230479 2.865307 2.883946 4.237217 2.643710 2.611834 4.175949 3.492031 1.102192 3.545737 5.377103 7.204653 8.010883 9.380419 3.290280 4.821183 3.718774 2.266369 2.160193 3.666335 3.696754 4.401738 3.816213 1.781358 1.782710 0.000000 2.793397 6.587880 3.613074 2.174213 4.463682 4.275624 2.923845 4.357700 2.806501 4.210928 4.301744 1.104831 5.235928 7.690159 9.036608 10.241858 5.528718 4.830381 2.918592 3.091202 5.033141 4.986477 4.110375 4.189541 5.296061 4.146997 5.363236 4.416339 0.000000 4.059784 7.016380 3.020340 2.183634 4.248113 4.658433 2.862600 4.134640 3.538216 3.722720 3.067203 1.105544 5.877847 8.262537 9.443150 10.759837 5.170612 5.175995 3.404596 2.548314 4.453143 5.041444 3.391176 4.158863 4.684240 2.639879 4.140779 3.157400 1.792000 0.000000 3.164420 6.627809 2.940652 2.184311 4.212568 4.145513 3.580126 4.647667 2.907477 2.942739 3.620401 1.105172 5.458022 7.925533 9.117259 10.467131 5.112731 4.340062 4.020547 3.785477 5.234502 5.482033 2.546030 2.979560 4.023603 3.242397 4.533632 4.152466 1.776839 1.792329 0.000000 2.765461 2.180879 4.562850 4.163215 3.585656 2.162365 4.345196 4.049923 2.755852 4.952643 5.996793 5.316934 1.117527 2.820323 4.241395 5.287822 4.075333 2.472728 4.107320 5.449473 5.092444 3.675101 5.871805 4.345216 5.401189 6.719961 6.435934 6.230354 5.320315 6.248653 5.596064 0.000000 3.319555 2.102169 4.181939 3.764906 2.943315 2.193084 3.304530 2.766324 2.859701 5.087453 5.342487 5.095729 1.107226 2.708079 4.132313 5.170902 3.481690 3.079958 3.026124 4.341095 3.737343 2.081411 6.012301 4.844815 5.526332 6.197691 5.811907 5.280511 5.140617 5.808974 5.683597 1.778001 0.000000 4.703505 1.031373 4.690117 5.131339 3.399212 2.669124 5.307587 4.306669 4.122764 4.864871 5.894883 6.528492 2.085360 2.085429 2.666438 4.121617 3.122178 2.445835 5.516165 6.315783 5.012306 4.000249 5.957602 4.480625 4.764778 6.794422 5.882464 6.244403 6.914999 7.292064 6.705507 2.545581 2.975958 0.000000 5.616114 2.104638 6.184762 6.122108 4.678214 4.135719 5.549744 4.566207 5.213207 6.959438 7.202735 7.528507 2.732976 1.108899 2.176260 2.814766 4.670077 4.646659 5.319523 6.481117 5.201515 3.626061 8.001976 6.711187 7.091297 8.193122 7.389849 7.100350 7.618650 8.195960 8.070889 3.163330 2.478349 2.975812 0.000000 5.411853 2.174082 6.576177 6.499168 5.211401 4.219997 6.329381 5.528701 5.270345 6.997323 7.829475 7.813347 2.785717 1.120804 2.182893 2.771550 5.221519 4.373056 6.089637 7.377757 6.332560 4.783571 8.040787 6.492482 7.124396 8.733598 8.014891 7.952374 7.866256 8.649145 8.150036 2.651209 3.078728 2.555578 1.785702 0.000000 6.980577 2.728767 7.015012 7.495753 5.600740 5.068565 7.423283 6.231420 6.501197 7.222513 8.052165 8.933151 4.120369 2.175495 1.110410 2.180652 5.098668 4.899793 7.529489 8.387217 6.748505 5.657991 8.321873 6.880442 6.951631 9.029597 7.882467 8.285057 9.270964 9.659692 9.160527 4.412421 4.661562 2.462270 3.090858 2.550334 0.000000 7.157854 2.709314 6.704582 7.209499 5.163411 5.038144 6.802393 5.437368 6.484547 7.245529 7.505280 8.720445 4.105295 2.164631 1.106554 2.190679 4.602261 5.191498 6.939809 7.644122 5.749032 4.750544 8.343214 7.140021 6.986858 8.567613 7.316291 7.527212 9.087453 9.294926 9.129021 4.744723 4.297812 2.944786 2.502318 3.090819 1.777346 0.000000 8.161138 4.200926 8.572173 8.692316 7.011834 6.584390 8.089464 6.952090 7.785685 9.238231 9.481228 10.130685 5.232715 2.834610 2.198333 1.106320 6.727391 6.890432 7.889831 8.955761 7.379629 6.003988 10.323652 8.992173 9.171761 10.527180 9.480006 9.366355 10.249505 10.773763 10.639544 5.524957 5.109785 4.680781 2.631937 3.125704 3.108072 2.555218 0.000000 7.990697 4.203432 8.805500 8.918445 7.329582 6.594878 8.607578 7.580706 7.785502 9.207298 9.909775 10.300661 5.232067 2.835025 2.200623 1.106396 7.067592 6.659732 8.402397 9.588013 8.175504 6.737395 10.293101 8.773287 9.133154 10.895594 9.914569 9.976741 10.398432 11.077177 10.651973 5.227723 5.408562 4.382298 3.191986 2.580632 2.547079 3.115566 1.786488 0.000000 8.964849 4.686410 9.100189 9.466834 7.570623 7.169015 9.069879 7.816392 8.531546 9.533283 10.003213 10.937853 5.982680 3.527600 2.199704 1.105027 7.078354 7.221797 9.029467 9.961649 8.196690 7.012683 10.639072 9.265714 9.282837 11.048927 9.833114 10.033306 11.180177 11.603699 11.313863 6.265808 6.150927 4.798526 3.823858 3.792647 2.525146 2.539684 1.785965 1.786834 0.000000 C14H25NO 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 0 198.15589999999992 AuxInfo=1/0/N:16,10,11,12,15,8,7,14,13,6,5,9,3,4,2,1/E:(2,3)/CRV:12.3,16.1/rA:41O1NCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5s7;s1s4s6;s3;s3;s4;s2s6;s2;s14;s15;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0518354 0.2437602 0.2299839 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= 10731 NPrTT= 53061 LenC2= 9768 LenP2D= 31776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.47D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -677.119118143039 -677.268011943938 -0.148893800899 -677.438463144109 -0.170451200171 -676.545330444528 0.893132699581 -677.415647764233 -0.870317319705 -677.525474364286 -0.109826600052 -677.525710463726 -0.000236099440 -677.525838334833 -0.000127871107 -677.525842183102 -0.000003848270 -677.525720562529 0.000121620574 -677.525721098486 -0.000000535957 -677.525721021781 0.000000076705 -677.525721159018 -0.000000137237 -677.525721178897 -0.000000019879 -677.525721179238 -0.000000000341 -677.525721179287 -0.000000000049 -677.525721179282 0.000000000005 -677.525721179 17 6.739105692942e+02 -3.948854377325e+03 1.410333917824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284178. IVT= 154228 IEndB= 154228 NGot= 4160749568 MDV= 3915162251 LenX= 3915162251 LenY= 3915117710 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= 22155 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= 4160748944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250141827. 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= 22155 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= 9.18D-15 1.00D-09 XBig12= 1.60D+02 3.72D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 5.13D+01 1.70D+00. 123 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 4.72D-02 1.34D-02. 122 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 1.22D-05 2.75D-04. 54 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 6.83D-10 3.22D-06. 3 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 4.60D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 548 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.043 0.045 145.849 -0.340 0.205 135.483 247.960 1.719 263.361 2.054 -3.235 232.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2114.700S Tue May 2 04:40:08 2017 -18.75034 -13.97698 -9.97626 -9.91798 -9.91563 -9.91376 -9.91195 -9.90563 -9.90047 -9.89903 -9.89119 -9.89065 -9.88486 -9.88387 -9.88308 -9.87963 -0.94488 -0.82097 -0.79992 -0.70884 -0.68906 -0.68538 -0.66687 -0.62315 -0.60716 -0.59640 -0.58010 -0.54162 -0.52608 -0.51876 -0.47951 -0.44498 -0.42991 -0.42909 -0.42599 -0.40870 -0.40277 -0.38788 -0.38523 -0.37351 -0.36461 -0.35520 -0.35177 -0.34522 -0.34334 -0.33568 -0.33501 -0.32925 -0.32099 -0.31657 -0.31380 -0.30296 -0.29678 -0.29474 -0.29061 -0.28487 -0.28222 -0.27615 -0.26204 -0.25218 -0.18848 -0.16522 -0.05740 0.06343 0.06725 0.08045 0.08742 0.09254 0.09877 0.10638 0.11054 0.11236 0.12209 0.12402 0.13110 0.13239 0.13779 0.14230 0.14665 0.15001 0.15512 0.15839 0.16577 0.16776 0.17077 0.17714 0.17872 0.17952 0.19067 0.19186 0.19686 0.19753 0.20718 0.21150 0.21490 0.22065 0.22527 0.22846 0.23598 0.24252 0.24333 0.24997 0.26094 0.27174 0.28036 0.28403 0.28685 0.29199 0.29460 0.30985 0.32324 0.32558 0.32801 0.33710 0.33936 0.35378 0.35522 0.36438 0.37103 0.38159 0.38798 0.39632 0.41146 0.41541 0.42036 0.43945 0.44600 0.45635 0.46081 0.46999 0.47183 0.48570 0.49622 0.50584 0.51786 0.54177 0.54940 0.55351 0.56580 0.58756 0.59598 0.60932 0.62798 0.66307 0.68553 0.72369 0.76889 0.77670 0.80696 0.82403 0.84012 0.85580 0.86355 0.87428 0.89944 0.90915 0.93335 0.94155 0.96092 0.98432 0.99241 0.99791 1.01702 1.02070 1.03085 1.04907 1.06598 1.07261 1.08168 1.08369 1.09769 1.10546 1.12770 1.13225 1.14051 1.16041 1.16563 1.17848 1.17970 1.19511 1.21046 1.23740 1.24037 1.26052 1.26333 1.28286 1.30483 1.33705 1.37184 1.37396 1.45353 1.52953 1.61759 1.75094 22.43407 22.52169 22.57336 22.58298 22.61175 22.62529 22.63537 22.65377 22.66015 22.67132 22.69042 22.69925 22.70926 22.72656 31.52812 41.57300 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 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.184069 -0.277928 0.340770 0.263038 -0.221384 -0.191786 -0.546688 -0.496945 0.004658 -0.782688 -0.791281 -0.815796 -0.472411 -0.320466 -0.379975 -0.679978 0.263547 0.252500 0.240693 0.240877 0.228327 0.226684 0.215871 0.235162 0.217846 0.215369 0.217481 0.234793 0.239985 0.210455 0.225074 0.225830 0.209366 0.235808 0.201945 0.174275 0.184988 0.218402 0.209616 0.209166 0.218869 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 O N C C C C C C C C C C C C C C -0.184069 -0.042120 0.340770 0.263038 0.042163 0.060714 -0.065118 -0.041934 0.004658 -0.113809 -0.123639 -0.140282 -0.037215 0.055754 0.023415 -0.042326 0.00000 -2.33901624e-01 -1.03174553e+00 -1.45955717e-02 1.85042879e+02 4.52993014e-02 1.45849408e+02 -3.40360863e-01 2.04740985e-01 1.35482654e+02 -14.8817 -9.1272 -0.0001 0.0003 0.0007 7.8790 25.6841 30.9461 48.1890 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 22.4905 29.6984 48.1275 82.5474 110.1548 123.4495 129.9314 150.2646 165.2887 179.6037 199.4090 210.0319 216.4562 230.6396 235.6637 263.4163 289.1065 334.0984 349.1920 390.6884 396.2986 442.4381 465.0591 486.4356 533.3311 560.8943 574.1813 621.1644 668.1601 700.7038 726.9577 754.5890 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