Gaussian 09 GINC-KIMIK2065 CBGUSER 000102188 EM64L-G09RevD.01 27-Jul-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 260.2053999999998 0 1 AuxInfo=1/0/N:14,12,21,19,20,13,17,18,15,6,7,11,8,9,16,4,5,10,3,2,1/E:(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.2,15.3,18.3,21.1/rA:43O1NNCCCCCCC3CCC2CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s1s2;s3;s10;s11;s12;s13;s15;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27277.inp" -scrdir="/scratch/" chk=000102188.chk nprocshared=4 mem=3GB #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 000102188 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 10 4 5 10 8 9 11 6 8 22 7 9 23 7 24 25 26 27 28 29 30 31 12 13 32 33 14 34 35 15 36 37 38 16 17 18 19 39 20 40 21 41 21 42 43 1.2321 1.4515 1.4553 1.378 1.478 1.4782 1.4587 1.535 1.5458 1.0943 1.5363 1.5463 1.0925 1.5429 1.0946 1.0967 1.0968 1.0945 1.0984 1.0959 1.0964 1.0983 1.5064 1.4656 1.0971 1.097 1.5137 1.0952 1.0952 1.2014 1.0946 1.0952 1.0952 1.4306 1.3942 1.3942 1.3948 1.0873 1.395 1.0873 1.3947 1.0861 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 8 8 9 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 24 5 5 5 6 6 26 3 3 3 4 4 28 3 3 3 5 5 30 1 1 2 3 3 3 13 13 32 10 10 10 14 14 34 12 12 12 36 36 37 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 10 10 9 11 11 6 8 22 8 22 22 7 9 23 9 23 23 7 24 25 24 25 25 6 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 2 12 12 13 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 105.5056 124.4873 129.3053 112.9296 111.4992 111.5025 102.0567 106.6826 112.0035 111.7753 112.927 110.9264 101.9274 106.5996 113.0607 111.6545 112.3685 110.8112 104.5108 113.0988 110.086 112.5887 108.9461 107.5581 104.5697 110.0544 113.0843 108.9223 112.5854 107.5705 111.6393 110.2451 110.5669 108.8198 107.5449 107.9057 111.676 109.2485 110.1153 109.012 108.9372 107.7629 124.0449 120.3551 115.5984 110.8939 111.1379 109.6197 109.9523 108.1606 106.9508 111.445 108.8942 109.111 109.6087 109.0328 108.7035 110.2652 111.3118 111.3185 107.921 107.9562 107.9307 119.9461 119.9424 120.1115 119.9493 120.9058 119.1449 119.9343 120.9044 119.1613 119.9987 120.0081 119.9932 119.9976 120.0111 119.9913 120.0085 119.9966 119.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 A84 A85 11 13 11 13 13 15 13 15 15 16 15 16 22 24 22 24 -1 -1 -2 -2 180.1648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9184 179.885 179.9916 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 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 2 2 2 8 8 8 22 22 22 2 2 2 6 6 6 22 22 22 2 2 2 9 9 9 23 23 23 2 2 2 7 7 7 23 23 23 4 4 4 24 24 24 25 25 25 1 1 1 2 2 2 3 3 32 32 33 33 10 10 10 34 34 34 35 35 35 15 15 18 18 15 15 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 42 2 2 2 2 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 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 8 22 6 8 22 7 9 23 7 9 23 1 12 1 12 4 28 29 4 28 29 5 30 31 5 30 31 13 32 33 13 32 33 7 24 25 7 24 25 7 24 25 3 28 29 3 28 29 3 28 29 6 26 27 6 26 27 6 26 27 3 30 31 3 30 31 3 30 31 5 26 27 5 26 27 5 26 27 14 34 35 14 34 35 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 43 45.3691 -72.0188 166.4302 -143.4681 99.1439 -22.4071 -45.2263 71.9367 -166.0679 144.1925 -98.6445 23.3509 0.0102 179.55 168.9805 -11.4797 -46.0742 75.005 -165.7601 -172.5425 -51.4633 67.7716 46.0789 166.7494 -75.0847 172.5454 -66.784 51.3818 -59.9987 62.6303 -179.3567 172.7554 -64.6155 53.3975 -26.5437 -149.3459 90.3117 87.1235 -35.6787 -156.0211 -146.9626 90.2352 -30.1073 58.7349 -63.1698 -179.8118 -52.0296 -173.9343 69.4237 -179.0335 59.0619 -57.5802 26.2305 -90.6139 149.0598 -87.2242 155.9314 35.6052 147.5528 30.7084 -89.6178 -58.592 -179.4004 63.2534 51.9194 -68.8891 173.7647 178.0015 57.1931 -60.1532 0.1368 117.7596 -123.0162 123.2703 -119.1069 0.1173 -117.5031 0.1197 119.3439 -1.6126 119.4204 -122.0707 178.8293 -60.1377 58.3712 -168.8816 11.1221 67.7803 -112.216 -48.6192 131.3845 -179.739 60.5169 -59.9464 59.6462 -60.098 179.4388 -59.235 -178.9792 60.5576 -179.9912 -0.0073 0.013 179.997 -179.9964 0.004 -0.0007 179.9997 -0.0154 179.9954 -179.9996 0.0112 -0.0094 -179.9986 179.9903 0.0011 0.0054 -179.9931 179.9946 -0.0039 0.007 -179.9945 179.9962 -0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12054 LenP2D= 38071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.02D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00009421 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.40551 2.80697 2.80306 2.61391 2.81222 2.80350 2.80367 2.94296 2.92804 2.07978 2.94760 2.93606 2.08086 2.96346 2.08321 2.08583 2.08661 2.08359 2.11306 2.08769 2.09235 2.11905 2.90975 2.78524 2.12095 2.09566 2.90859 2.09503 2.09670 2.33564 2.08873 2.08460 2.08383 2.71518 2.69388 2.69419 2.66453 2.06951 2.66452 2.06966 2.67395 2.07065 2.67371 2.07052 2.07027 1.81994 2.17167 2.28305 1.97839 1.98098 1.95542 1.78183 1.87243 1.91483 1.94876 2.00610 1.92984 1.78352 1.87271 1.95544 1.94375 1.98037 1.92168 1.82332 1.93728 1.92051 1.94560 1.93853 1.89818 1.82115 1.92138 1.93652 1.93996 1.94770 1.89676 1.91170 1.95869 1.88671 1.89473 1.92795 1.88414 1.91154 1.89447 1.96564 1.91988 1.88985 1.88221 2.11733 2.13687 2.02890 1.97796 1.94995 1.88027 1.89288 1.90259 1.85578 1.95662 1.90756 1.89915 1.92350 1.92114 1.85281 1.92944 1.93486 1.93165 1.89772 1.90132 1.86731 2.10596 2.10404 2.07318 2.10205 2.07957 2.10157 2.10209 2.07962 2.10148 2.10089 2.08867 2.09363 2.10084 2.08856 2.09378 2.08733 2.09796 2.09789 3.16685 3.13046 3.12567 3.13109 0.80896 -1.24196 2.94409 -2.45954 1.77272 -0.32441 -0.80597 1.24023 -2.93178 2.47399 -1.76299 0.34819 0.04909 -3.10636 3.02791 -0.12754 -0.89509 1.21064 -2.99669 3.13135 -1.04611 1.02975 0.89321 2.98959 -1.21080 -3.12030 -1.02391 1.05888 -1.07112 1.07358 3.10569 2.94372 -1.19477 0.83735 -0.47920 -2.57824 1.60289 1.51618 -0.58285 -2.68491 -2.55070 1.63345 -0.46861 1.06375 -1.08041 3.14003 -0.87485 -3.01901 1.20143 -3.13189 1.00714 -1.05560 0.47200 -1.61098 2.57185 -1.52254 2.67766 0.57731 2.58061 0.49763 -1.60272 -1.06314 3.13925 1.08636 0.87518 -1.20561 3.02469 3.08770 1.00691 -1.04598 0.00490 2.07526 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0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00005 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 2.40554 2.80699 2.80304 2.61386 2.81221 2.80348 2.80366 2.94293 2.92805 2.07978 2.94759 2.93608 2.08087 2.96346 2.08321 2.08582 2.08660 2.08359 2.11304 2.08768 2.09234 2.11903 2.90973 2.78523 2.12093 2.09564 2.90857 2.09504 2.09670 2.33562 2.08871 2.08459 2.08382 2.71517 2.69388 2.69420 2.66452 2.06951 2.66451 2.06965 2.67394 2.07064 2.67372 2.07052 2.07026 1.81995 2.17170 2.28301 1.97838 1.98096 1.95543 1.78182 1.87240 1.91484 1.94876 2.00610 1.92987 1.78352 1.87269 1.95543 1.94376 1.98037 1.92170 1.82334 1.93728 1.92050 1.94559 1.93853 1.89819 1.82114 1.92137 1.93653 1.93997 1.94770 1.89676 1.91172 1.95867 1.88670 1.89471 1.92796 1.88414 1.91155 1.89446 1.96563 1.91988 1.88983 1.88221 2.11736 2.13688 2.02886 1.97792 1.94997 1.88026 1.89289 1.90262 1.85578 1.95663 1.90756 1.89914 1.92349 1.92114 1.85281 1.92943 1.93486 1.93166 1.89772 1.90132 1.86731 2.10595 2.10404 2.07319 2.10205 2.07957 2.10157 2.10208 2.07962 2.10148 2.10089 2.08867 2.09363 2.10083 2.08857 2.09378 2.08733 2.09796 2.09789 3.16684 3.13050 3.12563 3.13102 0.80895 -1.24196 2.94407 -2.45955 1.77273 -0.32443 -0.80596 1.24024 -2.93176 2.47399 -1.76299 0.34819 0.04906 -3.10636 3.02789 -0.12753 -0.89508 1.21063 -2.99670 3.13136 -1.04611 1.02974 0.89320 2.98960 -1.21079 -3.12032 -1.02392 1.05887 -1.07112 1.07358 3.10570 2.94374 -1.19474 0.83737 -0.47919 -2.57822 1.60290 1.51616 -0.58287 -2.68493 -2.55069 1.63347 -0.46859 1.06373 -1.08042 3.14003 -0.87484 -3.01899 1.20146 -3.13189 1.00715 -1.05559 0.47199 -1.61099 2.57184 -1.52253 2.67768 0.57732 2.58059 0.49761 -1.60274 -1.06315 3.13925 1.08635 0.87517 -1.20563 3.02467 3.08770 1.00691 -1.04598 0.00491 2.07526 -2.08744 2.09837 -2.11447 0.00602 -2.06496 0.00538 2.12587 0.07796 2.21591 -2.05114 -3.04964 -0.91169 1.10444 3.14033 0.00559 0.96299 -2.17174 -1.04253 2.10593 -3.09999 1.07739 -0.99179 1.05431 -1.05149 -3.12067 -0.98351 -3.08931 1.12470 -3.14061 -0.00003 0.00058 3.14115 3.13933 -0.00353 -0.00186 3.13847 0.00084 3.14111 -3.13972 0.00055 0.00174 -3.14080 -3.13857 0.00207 -0.00098 3.14052 -3.14125 0.00026 -0.00030 3.14138 -3.14095 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000544 0.000053 0.000363 0.000094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.064640e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 10 4 5 10 8 9 11 6 8 22 7 9 23 7 24 25 26 27 28 29 30 31 12 13 32 33 14 34 35 15 36 37 38 16 17 18 19 39 20 40 21 41 21 42 43 1.2729 1.4854 1.4833 1.3832 1.4882 1.4835 1.4836 1.5573 1.5495 1.1006 1.5598 1.5537 1.1011 1.5682 1.1024 1.1038 1.1042 1.1026 1.1182 1.1048 1.1072 1.1214 1.5398 1.4739 1.1224 1.109 1.5392 1.1086 1.1095 1.236 1.1053 1.1031 1.1027 1.4368 1.4255 1.4257 1.41 1.0951 1.41 1.0952 1.415 1.0957 1.4149 1.0957 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 4 4 5 8 8 9 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 24 5 5 5 6 6 26 3 3 3 4 4 28 3 3 3 5 5 30 1 1 2 3 3 3 13 13 32 10 10 10 14 14 34 12 12 12 36 36 37 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 10 10 9 11 11 6 8 22 8 22 22 7 9 23 9 23 23 7 24 25 24 25 25 6 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 2 12 12 13 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 104.2747 124.4275 130.8094 113.3531 113.5017 112.0371 102.0912 107.2821 109.7117 111.6557 114.9411 110.5718 102.1884 107.2984 112.0382 111.3689 113.4669 110.1042 104.4687 110.9978 110.0374 111.4748 111.0697 108.7579 104.344 110.0869 110.9545 111.1518 111.5951 108.6762 109.5324 112.2244 108.1003 108.5597 110.4635 107.9532 109.523 108.5451 112.6227 110.0007 108.2803 107.8426 121.3141 122.4334 116.2475 113.3289 111.7241 107.7314 108.4541 109.0106 106.3285 112.1059 109.2953 108.8133 110.2085 110.0731 106.1582 110.5489 110.8593 110.6753 108.7312 108.9376 106.9891 120.6626 120.5526 118.7847 120.4383 119.1506 120.4111 120.4406 119.1537 120.4057 120.3721 119.6717 119.9561 120.3692 119.6658 119.965 119.595 120.2045 120.2005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 A83 A84 11 13 11 13 15 13 15 16 15 22 24 22 -1 -1 -2 181.4474 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 179.362 179.0879 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 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 2 2 2 8 8 8 22 22 22 2 2 2 6 6 6 22 22 22 2 2 2 9 9 9 23 23 23 2 2 2 7 7 7 23 23 23 4 4 4 24 24 24 25 25 25 1 1 1 2 2 2 3 3 32 32 33 33 10 10 10 34 34 34 35 35 35 15 15 18 18 15 15 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 2 2 2 2 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 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 8 22 6 8 22 7 9 23 7 9 23 1 12 1 12 4 28 29 4 28 29 5 30 31 5 30 31 13 32 33 13 32 33 7 24 25 7 24 25 7 24 25 3 28 29 3 28 29 3 28 29 6 26 27 6 26 27 6 26 27 3 30 31 3 30 31 3 30 31 5 26 27 5 26 27 5 26 27 14 34 35 14 34 35 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 46.35 -71.1593 168.6838 -140.9212 101.5694 -18.5875 -46.1787 71.0602 -167.9785 141.7493 -101.0117 19.9496 2.8129 -177.9815 173.4866 -7.3078 -51.2849 69.3644 -171.6977 179.4132 -59.9375 59.0004 51.177 171.2909 -69.3736 -178.7799 -58.666 60.6696 -61.3709 61.5114 177.9431 168.6626 -68.455 47.9766 -27.4562 -147.7221 91.839 86.8709 -33.395 -153.8339 -146.1444 93.5897 -26.8492 60.9482 -61.903 179.9106 -50.1253 -172.9765 68.8371 -179.4439 57.7049 -60.4815 27.0436 -92.3026 147.3563 -87.235 153.4188 33.0777 147.8581 28.5119 -91.8292 -60.9136 179.866 62.244 50.1441 -69.0763 173.3017 176.9122 57.6919 -59.9301 0.281 118.9039 -119.6013 120.2272 -121.1499 0.345 -118.3143 0.3086 121.8035 4.4655 126.9613 -117.5223 -174.7305 -52.2346 63.2818 179.929 0.3192 55.1754 -124.4344 -59.7318 120.6584 -177.6169 61.7297 -56.8257 60.4072 -60.2462 -178.8015 -56.3513 -177.0047 64.4399 -179.9434 -0.0015 0.0323 179.9741 179.8697 -0.2034 -0.106 179.821 0.0484 179.9722 -179.8928 0.0311 0.0996 -179.9551 -179.8264 0.1189 -0.056 179.9385 -179.9796 0.0148 -0.0179 179.9876 -179.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 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0.61347 0.88719 0.91118 0.91494 0.12522 0.17630 0.14561 1.17446 0.81377 0.74822 0.28495 0.93806 0.83394 0.80333 -0.00039 0.19037 0.16419 1.17420 0.81433 0.72547 0.68105 0.90142 0.93037 0.89488 0.18581 0.20619 0.17003 1.17442 0.81358 0.74919 0.33420 0.94556 0.83689 0.82025 0.02237 0.20057 0.22169 1.17428 0.81391 0.76116 0.38020 0.90592 0.91840 0.82640 -0.10028 -0.18010 0.12654 1.17435 0.81398 0.75270 0.54208 0.91871 0.92257 0.79122 0.04958 0.22093 0.22838 1.17435 0.81398 0.75280 0.54151 0.94119 0.90041 0.79081 0.15391 0.11654 0.22451 1.17438 0.81412 0.75580 0.51184 0.93571 0.90540 0.78513 0.09836 0.03491 0.21541 1.17438 0.81412 0.75575 0.51288 0.91994 0.92040 0.78574 -0.03780 0.16704 0.22052 1.17438 0.81413 0.75551 0.52132 0.94002 0.90135 0.78362 0.12551 0.03755 0.19668 0.51582 0.20077 0.52274 0.22058 0.51635 0.25582 0.51955 0.24821 0.51983 0.24806 0.51657 0.25492 0.51919 0.25810 0.51816 0.24472 0.51977 0.25019 0.52035 0.28412 0.51601 0.25667 0.51375 0.24595 0.51543 0.25600 0.51707 0.26231 0.51593 0.27905 0.51213 0.25437 0.51226 0.25829 0.51844 0.22898 0.51858 0.23204 0.52031 0.24538 0.52029 0.24524 0.52026 0.24464 0.6405 2.7422 2.2684 3.6160 -114.5509 -120.2990 -129.7147 -14.7393 -11.8220 -9.1615 6.9706 1.2225 -8.1931 -14.7393 -11.8220 -9.1615 145.4719 7.9842 10.5636 46.7683 34.3335 27.1190 10.2415 9.5666 14.1336 4.2402 -10681.3854 -999.7425 -1020.3238 -211.4405 -309.4580 -24.9088 -12.3158 -58.8607 -1.2502 -2093.2668 -2252.5200 -354.7857 -159.9164 -46.3329 -10.2342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:14,12,21,19,20,13,17,18,15,6,7,11,8,9,16,4,5,10,3,2,1/E:(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.2,15.3,18.3,21.1/rA:43O1NNCCCCCCC3CCC2CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s1s2;s3;s10;s11;s12;s13;s15;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316014 0.000000 4.697857 2.870242 0.000000 2.888430 1.485386 2.481388 0.000000 3.735613 1.483313 2.481025 2.343742 0.000000 4.152614 2.366604 2.886606 1.557347 2.470670 0.000000 4.586025 2.368578 2.883547 2.470818 1.559802 1.568195 0.000000 3.724356 2.444307 1.488160 1.549452 2.867829 2.570425 3.239760 0.000000 4.455040 2.446374 1.483549 2.868772 1.553699 3.242233 2.571584 2.483111 0.000000 1.272942 1.383222 4.017059 2.538284 2.606788 3.611786 3.647976 3.407077 3.465319 0.000000 5.824460 4.240996 1.483641 3.834816 3.822732 4.284922 4.274396 2.485301 2.460449 5.232938 0.000000 2.468544 2.483558 4.888016 3.901708 3.048709 4.732432 4.296930 4.639001 3.907933 1.539775 6.005778 0.000000 6.648047 5.201914 2.470920 4.409166 4.942814 4.718484 5.056138 3.000634 3.775907 6.240994 1.473884 7.213095 0.000000 2.825319 3.814800 6.272490 5.091450 4.574297 6.038803 5.759559 5.840493 5.372187 2.554140 7.316074 1.539157 8.488152 0.000000 7.511501 6.184712 3.581101 5.196945 6.017606 5.402765 5.941372 3.856275 4.957824 7.227550 2.709566 8.305313 1.235966 9.548140 0.000000 8.618021 7.413522 4.942418 6.284662 7.324927 6.398164 7.095844 5.042876 6.354513 8.447289 4.146339 9.610998 2.672708 10.818701 1.436810 0.000000 9.798853 8.640732 6.055592 7.589502 8.501604 7.764876 8.369186 6.256368 7.391107 9.628514 5.023058 10.727702 3.619310 11.911047 2.487106 1.425537 0.000000 8.757343 7.634182 5.482239 6.336429 7.668010 6.291762 7.211569 5.341455 6.945643 8.686791 5.025576 9.971643 3.607210 11.157865 2.485888 1.425702 2.453988 0.000000 10.933043 9.852477 7.354767 8.710049 9.768096 8.821874 9.530291 7.451758 8.727560 10.838698 6.399088 12.002122 4.965963 13.163262 3.776534 2.461072 1.410008 2.826569 0.000000 10.012995 8.985648 6.892013 7.646591 9.054462 7.562366 8.535496 6.704473 8.355016 10.014042 6.401074 11.333486 4.957208 12.487804 3.775777 2.461237 2.826699 1.410001 2.445712 0.000000 11.036225 10.012568 7.721200 8.741921 10.020569 8.740462 9.610871 7.651081 9.159076 11.018845 6.993953 12.284276 5.520315 13.434642 4.284461 2.847652 2.451097 2.450945 1.414992 1.414866 0.000000 2.509204 2.126124 3.441209 1.100570 3.316555 2.254351 3.412062 2.193277 3.898188 2.663949 4.663320 4.179658 5.068761 5.105399 5.712929 6.660562 7.975135 6.565544 9.006070 7.789484 8.931131 0.000000 4.079742 2.153714 3.436129 3.332899 1.101146 3.409428 2.239071 3.907931 2.191492 2.823413 4.638742 2.674466 5.873169 4.188011 6.994474 8.333689 9.464831 8.729338 10.758692 10.120011 11.059979 4.199470 0.000000 5.030280 3.289364 2.845061 2.207025 3.233890 1.102389 2.222671 2.651345 3.598182 4.569048 4.020503 5.729037 4.140545 7.054187 4.647609 5.522087 6.908689 5.327442 7.903538 6.571543 7.765408 2.832489 4.231678 0.000000 4.267314 2.886016 3.976353 2.195813 3.217183 1.103775 2.218583 3.480863 4.241396 3.885859 5.373610 5.005432 5.734417 6.167636 6.322582 7.202298 8.602383 6.921074 9.574413 8.102994 9.360843 2.445991 3.980903 1.793362 0.000000 4.895642 2.893229 3.973973 3.222583 2.198922 2.219936 1.104189 4.241780 3.482588 3.941898 5.361383 4.379361 6.152411 5.756873 7.012110 8.126395 9.416355 8.160336 10.546389 9.446123 10.566747 3.986595 2.430523 2.970468 2.363448 0.000000 5.569382 3.288935 2.835674 3.230553 2.208798 2.224340 1.102588 3.591498 2.647373 4.609794 3.998586 5.179989 4.702230 6.688205 5.552319 6.688285 7.903612 6.869627 9.062766 8.180256 9.191764 4.237409 2.805611 2.377581 2.974153 1.792944 0.000000 3.351888 2.688094 2.173420 2.180384 3.360877 3.523499 4.097518 1.118185 2.859840 3.226783 2.788423 4.414406 3.406087 5.433083 4.273907 5.454509 6.538241 5.873887 7.748971 7.198735 8.043062 2.504372 4.254271 3.736237 4.333003 5.039251 4.533512 0.000000 4.495467 3.415986 2.111082 2.195040 3.829401 2.895981 3.867792 1.104758 3.412047 4.365707 2.711684 5.685109 2.633380 6.832518 3.176006 4.181676 5.463444 4.329228 6.567590 5.662164 6.658119 2.544731 4.908033 2.588443 3.712581 4.868021 4.079331 1.797882 0.000000 5.504201 3.415927 2.114651 3.831665 2.194704 3.870690 2.892542 3.418693 1.107227 4.439342 2.686120 4.658529 3.989395 6.143140 5.159924 6.550704 7.497641 7.225944 8.845461 8.617386 9.348557 4.903589 2.518334 4.088799 4.867223 3.705095 2.581434 3.872511 4.205039 0.000000 4.236935 2.690892 2.176738 3.366028 2.182747 4.102533 3.526391 2.866297 1.121354 3.294594 2.770691 3.526372 4.191286 4.855514 5.408985 6.830271 7.763021 7.534233 9.131093 8.937973 9.660329 4.239456 2.513155 4.544340 5.039950 4.336248 3.734697 2.796208 3.872541 1.801178 0.000000 5.687468 4.452729 2.166464 4.213327 4.232852 4.982846 4.991521 2.793698 2.820565 5.192208 1.122357 5.886119 2.116434 7.056077 3.237029 4.614914 5.323065 5.598464 6.708760 6.928386 7.412017 4.918892 4.950099 4.863761 6.040122 6.052144 4.871881 2.629636 3.131296 3.184126 2.668401 0.000000 6.575773 4.792986 2.105515 4.586800 4.046237 4.804827 4.464314 3.419182 2.591719 5.823547 1.108974 6.384778 2.113531 7.757690 3.239816 4.624272 5.351714 5.592913 6.736755 6.929488 7.427780 5.522914 4.694481 4.539401 5.907630 5.490227 3.972746 3.777509 3.716564 2.338254 2.951860 1.785881 0.000000 3.209837 2.717255 5.164362 4.161197 2.929694 4.633968 3.957986 5.079488 4.072484 2.174430 6.384902 1.108643 7.598887 2.185632 8.694226 10.001190 11.162604 10.308727 12.433380 11.675350 12.673695 4.541943 2.291072 5.676370 4.801731 3.787923 4.837294 5.076496 6.109759 4.655261 3.921402 6.429591 6.646024 0.000000 3.155631 2.786958 4.586718 4.194423 2.988585 5.058662 4.452266 4.589202 3.450985 2.168832 5.514769 1.109525 6.833954 2.184560 7.990862 9.355463 10.379327 9.868022 11.703967 11.254333 12.108477 4.652366 2.533988 5.951992 5.536587 4.691680 5.161919 4.287072 5.683764 4.097607 2.839660 5.294438 5.784348 1.773350 0.000000 3.919489 4.653598 6.977968 6.021331 5.165843 6.872914 6.394403 6.715960 5.917204 3.512788 7.961813 2.187466 9.221120 1.105309 10.331512 11.646702 12.700809 12.055035 13.988718 13.406799 14.321156 6.133122 4.576173 7.894967 7.025262 6.313420 7.257280 6.316112 7.749851 6.550920 5.338184 7.675065 8.286606 2.535082 2.507690 0.000000 2.834351 4.100557 6.797341 5.250488 5.006408 6.103374 5.969327 6.218046 6.005385 2.830523 7.953253 2.189756 9.033271 1.103123 10.032207 11.242529 12.401983 11.451165 13.604026 12.745807 13.768742 5.095984 4.682461 7.156978 6.034381 5.834626 6.981655 5.893199 7.134920 6.814080 5.636272 7.777009 8.454883 2.537596 3.105326 1.794906 0.000000 2.711270 4.118242 6.346226 5.237266 5.029986 6.400572 6.292308 5.786745 5.592313 2.789015 7.252100 2.187118 8.371685 1.102714 9.396570 10.635701 11.667456 11.014724 12.903354 12.317815 13.208706 5.144337 4.808492 7.344882 6.600293 6.447160 7.198478 5.187202 6.731657 6.444281 4.938227 6.847179 7.783301 3.104182 2.560379 1.796888 1.773053 0.000000 9.927143 8.746126 6.057720 7.839993 8.526967 8.105558 8.552886 6.411651 7.277033 9.692757 4.834059 10.680260 3.592412 11.856168 2.706204 2.179996 1.095137 3.444546 2.179622 3.921823 3.445246 8.302733 9.423028 7.328584 9.023847 9.624828 8.059212 6.591486 5.763749 7.309882 7.540878 4.994928 5.037025 11.145590 10.225695 12.582063 12.433837 11.586129 0.000000 8.021282 6.891177 4.997958 5.528712 6.988167 5.387356 6.418625 4.724847 6.453066 7.963414 4.838693 9.293167 3.570798 10.479338 2.704240 2.180242 3.444611 1.095215 3.921769 2.179622 3.445132 5.713786 8.067783 4.408569 5.933208 7.316152 6.154866 5.371936 3.682050 6.807396 7.118255 5.502945 5.480952 9.579115 9.286569 11.402363 10.698318 10.394404 4.346279 0.000000 11.849863 10.788426 8.227663 9.695134 10.671972 9.845660 10.495690 8.383301 9.553876 11.749239 7.163408 12.869413 5.784765 14.016110 4.656791 3.451223 2.172194 3.922311 1.095743 3.439646 2.179739 10.006416 11.634349 8.942547 10.626654 11.524475 9.998203 8.615808 7.541677 9.623455 9.897991 7.388201 7.425135 13.326480 12.514346 14.814725 14.500139 13.721525 2.506805 5.017508 0.000000 10.303943 9.347014 7.481596 7.942280 9.487548 7.762587 8.843820 7.174810 8.942134 10.367358 7.166358 11.742653 5.771208 12.870851 4.655517 3.451283 3.922368 2.172063 3.439658 1.095670 2.179661 7.988361 10.566607 6.760059 8.166660 9.680505 8.538847 7.721114 6.098931 9.248032 9.579424 7.739969 7.733629 12.046255 11.758431 13.825444 13.040873 12.729345 5.017489 2.506614 4.346641 0.000000 12.016619 11.045115 8.801981 9.743987 11.077928 9.713799 10.623342 8.694536 10.244391 12.041206 8.089484 13.331896 6.615847 14.464242 5.380001 3.943193 3.443439 3.443281 2.182239 2.182082 1.095541 9.884460 12.123731 8.722969 10.281065 11.555440 10.203220 9.080191 7.679613 10.432193 10.751546 8.496992 8.514207 13.720595 13.178249 15.366536 14.771666 14.226315 4.350597 4.350451 2.513291 2.513208 0.000000 0.8192165 0.1028820 0.1017767 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= 242 242 242 243 243 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 11927 LenP2D= 37530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.13D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -882.178030992704 -882.198695859630 -0.020664866926 -882.439411006379 -0.240715146749 -882.281717543496 0.157693462883 -882.557969954599 -0.276252411103 -882.573254307489 -0.015284352890 -882.574081825254 -0.000827517764 -882.574193768677 -0.000111943423 -882.574221500459 -0.000027731782 -882.574227294944 -0.000005794485 -882.574411795300 -0.000184500356 -882.574417313693 -0.000005518393 -882.574416482448 0.000000831245 -882.574417509957 -0.000001027509 -882.574417535852 -0.000000025894 -882.574417536941 -0.000000001090 -882.574417537071 -0.000000000130 -882.574417537098 -0.000000000026 -882.574417537 18 8.793316729321e+02 -5.204128327592e+03 1.866680834636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.51976945e-01 1.07886431e+00 8.92465247e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014541297 -0.046383975 -0.029586479 -0.017763378 -0.009659839 -0.009292963 -0.009257354 -0.008516193 0.015227753 0.014625078 -0.000370646 -0.002377478 0.005864536 0.008964388 0.001733944 0.003019810 -0.006714645 0.008939882 -0.001762916 0.001461825 0.011985612 -0.000547112 -0.009570140 0.004548798 0.001085266 0.001507686 0.006119135 -0.003422761 0.031989725 0.024217092 0.011638684 -0.000878660 0.009079767 -0.005036069 0.006227774 0.000082868 -0.054327094 0.027279040 -0.005140522 -0.008275215 -0.000832707 -0.006075591 0.055027421 -0.023339674 0.001617160 -0.024714501 0.010994638 -0.000794201 0.012717741 0.013175410 -0.007268509 -0.001484023 -0.018126490 0.007630161 0.006519178 0.006699194 -0.003732633 -0.000808903 -0.009138540 0.003862884 0.013437073 -0.006093570 0.000546955 -0.000942254 -0.002073412 -0.005169605 -0.003874880 0.003472387 -0.001345679 0.005461674 0.001107400 -0.000875615 -0.000871344 -0.005863624 0.000448516 -0.005202894 0.001465973 0.002927484 0.003513680 0.004586429 0.000478230 -0.002794374 -0.002822953 -0.012292736 0.007772765 0.001990192 0.000080342 0.002617395 0.006289321 0.003144775 -0.008201343 0.004551100 -0.011917270 -0.002756084 0.002138454 -0.015487363 -0.001957697 0.006863853 0.003212770 -0.003319729 0.003614334 0.007926151 0.000784253 0.009030010 0.002614645 -0.006211550 0.004788224 -0.000294756 -0.000279416 -0.004966673 -0.000742650 0.002545847 -0.001567047 -0.004219297 -0.003428340 0.004450856 -0.001331008 -0.005632338 -0.000492956 0.001097259 0.005003660 0.003443096 -0.002158151 0.000648568 -0.005972588 0.002356863 0.006047643 -0.002706979 0.000223460 0.055027421 0.011695962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.591267862580 -882.591248019514 0.000019843066 -882.591709376204 -0.000461356690 -882.591714518975 -0.000005142771 -882.591712830845 0.000001688131 -882.591714722653 -0.000001891809 -882.591714791572 -0.000000068919 -882.591714791816 -0.000000000244 -882.591714792138 -0.000000000322 -882.591714792147 -0.000000000009 -882.591714792150 -0.000000000004 -882.591714792 11 8.779808189501e+02 -5.151233962628e+03 1.841077874174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.716456 -14.018941 -14.002312 -9.986734 -9.954238 -9.948900 -9.936481 -9.934895 -9.933688 -9.921557 -9.913880 -9.913693 -9.913576 -9.912745 -9.912609 -9.912278 -9.911382 -9.903807 -9.899777 -9.895530 -9.876904 -0.932333 -0.877962 -0.836524 -0.785620 -0.724694 -0.715243 -0.709818 -0.688512 -0.685978 -0.681001 -0.642207 -0.606083 -0.602433 -0.573139 -0.557996 -0.551354 -0.538187 -0.522779 -0.489513 -0.478277 -0.455959 -0.444189 -0.431914 -0.426571 -0.425568 -0.412458 -0.409679 -0.402082 -0.392881 -0.389712 -0.389004 -0.379994 -0.379309 -0.359706 -0.356488 -0.346090 -0.340266 -0.338623 -0.324958 -0.319040 -0.316342 -0.312707 -0.310099 -0.304010 -0.299626 -0.294673 -0.287520 -0.281212 -0.271781 -0.240656 -0.232622 -0.205188 -0.197479 -0.187945 -0.175039 -0.061208 -0.042837 -0.010817 -0.001847 0.043012 0.067748 0.075711 0.083668 0.090652 0.092218 0.094769 0.098676 0.105325 0.107139 0.111119 0.115702 0.124347 0.127511 0.132124 0.134663 0.140470 0.141790 0.145804 0.150247 0.153942 0.163942 0.168974 0.170979 0.174527 0.176566 0.183755 0.190356 0.193311 0.196687 0.199647 0.202316 0.206586 0.210227 0.213399 0.219668 0.230851 0.238816 0.242590 0.247328 0.255095 0.259553 0.265629 0.269863 0.271863 0.278044 0.284378 0.287278 0.295006 0.300262 0.303109 0.309296 0.314831 0.320375 0.326609 0.330291 0.336919 0.341144 0.350781 0.356090 0.361252 0.365381 0.371419 0.372168 0.376701 0.386057 0.389368 0.392516 0.398183 0.401972 0.408774 0.417785 0.430095 0.431869 0.435679 0.437204 0.448178 0.459902 0.470113 0.476378 0.479620 0.487204 0.495303 0.510448 0.522690 0.526342 0.545577 0.562493 0.571159 0.579920 0.585117 0.599085 0.610069 0.615381 0.637050 0.643026 0.667734 0.675975 0.711670 0.722412 0.731154 0.750845 0.763240 0.782818 0.809211 0.817207 0.840386 0.864209 0.883197 0.896149 0.904339 0.908594 0.914264 0.915494 0.938113 0.945442 0.947646 0.953713 0.959872 0.985395 1.014379 1.027999 1.038085 1.045066 1.050601 1.057131 1.072480 1.081992 1.090057 1.095125 1.096930 1.113697 1.120007 1.143029 1.149147 1.152214 1.165466 1.201577 1.213712 1.226893 1.236521 1.244548 1.265381 1.295198 1.326006 1.360684 1.363519 1.417136 1.471866 1.485286 1.547637 1.590778 1.706257 22.303270 22.418310 22.445416 22.499803 22.545665 22.559456 22.566739 22.579825 22.596443 22.613082 22.642378 22.660938 22.665152 22.672811 22.679359 22.691931 22.764699 22.843354 31.519238 31.536899 41.576392 29.117823 22.044975 22.048978 15.958693 15.958110 15.958191 15.955186 15.958018 15.957560 15.957279 15.947564 15.954578 15.955044 15.955770 15.956005 15.956398 15.955558 15.956826 15.957606 15.957606 15.957440 2.330360 1.845910 1.923798 1.503105 1.638984 1.564479 1.545992 1.513930 1.520360 1.611516 1.680193 1.477280 1.626185 1.486060 1.565159 1.452982 1.446493 1.417764 1.176561 1.209040 1.190697 1.281718 1.328920 1.211486 1.248954 1.102422 1.327236 1.224965 1.156167 1.245826 1.201107 1.334918 1.190754 1.259773 1.329652 1.507190 1.369949 0.998939 1.324110 1.424177 1.390764 1.317385 1.340109 1.333871 1.428276 1.495148 1.367470 1.271977 1.097102 1.289793 1.134456 1.250817 2.024553 2.319697 1.708672 1.401006 1.376308 2.079248 1.626926 1.548782 1.126039 1.279466 1.407060 1.327217 1.173710 1.207633 1.168757 1.258182 1.412108 1.246951 1.395723 1.366725 1.186660 1.523937 1.347290 1.174351 1.266879 1.321166 1.325850 1.352891 1.551383 1.419400 1.191930 1.421542 1.377880 1.280512 1.313644 1.418286 1.331040 1.266587 1.298865 1.241155 1.332180 1.302656 1.392599 1.371776 1.626507 1.283977 1.413009 1.528786 1.224726 1.300781 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1.17456 0.81421 0.78963 0.25449 0.85614 0.83795 0.78315 0.09582 0.08272 0.10491 1.17428 0.81420 0.73368 0.64604 0.82771 0.89736 0.93484 0.03797 0.13304 0.20005 1.17426 0.81421 0.72439 0.64066 0.86909 0.89583 0.91067 0.11162 0.17555 0.15660 1.17450 0.81384 0.75101 0.30745 0.92578 0.82333 0.79254 -0.00782 0.19340 0.17903 1.17424 0.81436 0.72450 0.69195 0.88224 0.91995 0.90391 0.17178 0.19390 0.19753 1.17445 0.81368 0.74996 0.36923 0.93211 0.82080 0.81747 0.02633 0.20173 0.22797 1.17433 0.81397 0.75813 0.42086 0.89270 0.89752 0.82733 -0.09703 -0.14434 0.10209 1.17440 0.81402 0.75273 0.55875 0.90568 0.90316 0.79533 0.04979 0.21405 0.22866 1.17440 0.81401 0.75285 0.56064 0.93270 0.87743 0.79378 0.14559 0.12555 0.22212 1.17442 0.81416 0.75553 0.52512 0.92576 0.88646 0.79249 0.09373 0.04822 0.20605 1.17442 0.81415 0.75566 0.52418 0.90890 0.90224 0.79364 -0.03366 0.16736 0.21416 1.17442 0.81417 0.75524 0.53797 0.93121 0.88181 0.78738 0.12447 0.05535 0.18362 0.51188 0.20487 0.51925 0.23911 0.51300 0.26887 0.51581 0.25600 0.51616 0.25727 0.51311 0.26850 0.51051 0.27456 0.51375 0.24690 0.51515 0.26038 0.51058 0.29699 0.50568 0.27341 0.50863 0.25849 0.51089 0.26711 0.51052 0.26987 0.51107 0.28718 0.50927 0.26230 0.50842 0.25671 0.51475 0.23915 0.51474 0.24046 0.51573 0.25542 0.51573 0.25510 0.51567 0.25368 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.289617 -0.147434 -0.075012 -0.145916 -0.147567 -0.438556 -0.440032 -0.390943 -0.395691 0.206408 -0.399178 -0.472864 0.046944 -0.674383 -0.133734 0.354429 -0.396570 -0.399063 -0.221933 -0.221058 -0.245625 0.283252 0.241648 0.218135 0.228185 0.226562 0.218391 0.214933 0.239349 0.224470 0.192434 0.220910 0.232879 0.222001 0.219611 0.201752 0.228428 0.234875 0.246099 0.244800 0.228851 0.229178 0.230652 0.00000 4.38227420e-01 1.23571398e+00 8.54206904e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1139 3.1409 2.1712 3.9774 -116.4602 -121.4875 -129.6370 -17.0274 -11.9592 -9.4061 6.0681 1.0407 -7.1088 -17.0274 -11.9592 -9.4061 163.0672 11.9104 6.6047 47.1764 42.7837 28.4161 11.7122 9.9503 15.2470 1.9191 -11412.5182 -1016.4944 -944.7541 -327.2417 -429.4106 -49.7178 -6.3513 -164.9801 8.6713 -2260.4270 -2375.8258 -338.8931 -196.2277 -79.8634 -22.1090 0 -882.5917148 5.752E-9 9.043E-5 4.5114584,0.7737521,-5.2852105,-12.6594901,-8.8913701,-6.99323 C01 [X(C18H22N2O1)] 0.4382274 1.235714 0.8542069 @ -0.000000467 -0.000072604 -0.000122162 0.000046847 0.000051091 0.000121409 0.000028581 0.000000936 -0.000068500 0.000040144 -0.000101257 -0.000066470 -0.000004668 0.000082572 -0.000022122 -0.000030259 -0.000022081 -0.000062272 -0.000007655 -0.000000813 0.000009836 0.000039025 0.000041975 0.000046043 0.000042856 0.000002697 0.000037965 -0.000089063 -0.000004148 0.000106712 0.000040712 0.000026875 0.000121972 0.000041010 0.000028253 -0.000036959 -0.000577095 0.000207687 0.000010861 0.000026235 -0.000010771 0.000010703 0.000455812 -0.000390489 -0.000236182 -0.000027487 0.000123686 0.000205933 0.000053819 -0.000009012 -0.000071836 -0.000007608 -0.000059632 0.000118641 -0.000001149 -0.000004938 -0.000072197 -0.000053670 -0.000005422 0.000051286 0.000076174 0.000068186 -0.000078502 -0.000019530 -0.000046270 -0.000008451 -0.000022748 0.000009093 0.000018857 -0.000024490 -0.000000608 0.000009990 0.000014672 0.000026673 -0.000023995 0.000018695 0.000020041 -0.000025936 -0.000010296 0.000001264 0.000007813 -0.000011598 0.000002163 0.000020548 -0.000011580 -0.000003631 -0.000036899 -0.000010359 -0.000007035 -0.000019270 -0.000018487 -0.000007749 0.000016785 0.000030411 0.000031345 -0.000013738 -0.000046182 -0.000012409 0.000001878 -0.000010966 0.000000726 0.000030678 0.000005017 0.000018654 0.000017806 0.000043614 -0.000016219 0.000025288 0.000019661 0.000002238 -0.000020972 -0.000023757 0.000013221 -0.000003941 0.000008963 0.000029264 0.000001527 0.000017433 0.000018671 -0.000033530 -0.000024860 -0.000013039 0.000032151 -0.000004925 -0.000027423 -0.000001367 -0.000010782 0.000008235 0.000000623 260.2053999999998 AuxInfo=1/0/N:14,12,21,19,20,13,17,18,15,6,7,11,8,9,16,4,5,10,3,2,1/E:(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.2,15.3,18.3,21.1/rA:43O1NNCCCCCCC3CCC2CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s1s2;s3;s10;s11;s12;s13;s15;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000102188 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:14,12,21,19,20,13,17,18,15,6,7,11,8,9,16,4,5,10,3,2,1/E:(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.2,15.3,18.3,21.1/rA:43O1NNCCCCCCC3CCC2CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s1s2;s3;s10;s11;s12;s13;s15;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24765.inp" -scrdir="/scratch/" chk=000102188-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102188 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000568 0.000107 0.109828 0.026465 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.084892e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1549.5835626832 254 592 254 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:14,12,21,19,20,13,17,18,15,6,7,11,8,9,16,4,5,10,3,2,1/E:(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.2,15.3,18.3,21.1/rA:43O1NNCCCCCCC3CCC2CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s1s2;s3;s10;s11;s12;s13;s15;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316014 0.000000 4.697857 2.870242 0.000000 2.888430 1.485387 2.481388 0.000000 3.735613 1.483313 2.481025 2.343742 0.000000 4.152614 2.366605 2.886606 1.557347 2.470671 0.000000 4.586025 2.368577 2.883547 2.470818 1.559802 1.568195 0.000000 3.724355 2.444307 1.488160 1.549451 2.867829 2.570425 3.239759 0.000000 4.455041 2.446375 1.483550 2.868772 1.553699 3.242233 2.571583 2.483111 0.000000 1.272942 1.383221 4.017059 2.538284 2.606787 3.611786 3.647976 3.407076 3.465320 0.000000 5.824460 4.240997 1.483641 3.834816 3.822732 4.284922 4.274396 2.485302 2.460449 5.232938 0.000000 2.468544 2.483558 4.888016 3.901708 3.048708 4.732433 4.296929 4.639001 3.907933 1.539775 6.005778 0.000000 6.648047 5.201914 2.470920 4.409166 4.942814 4.718484 5.056138 3.000634 3.775908 6.240994 1.473885 7.213095 0.000000 2.825320 3.814801 6.272490 5.091451 4.574297 6.038804 5.759559 5.840493 5.372187 2.554141 7.316074 1.539158 8.488152 0.000000 7.511501 6.184712 3.581101 5.196945 6.017606 5.402765 5.941372 3.856275 4.957824 7.227550 2.709566 8.305313 1.235966 9.548140 0.000000 8.618021 7.413522 4.942418 6.284662 7.324927 6.398164 7.095845 5.042877 6.354513 8.447289 4.146339 9.610998 2.672708 10.818701 1.436809 0.000000 9.798853 8.640732 6.055592 7.589502 8.501604 7.764876 8.369186 6.256368 7.391107 9.628514 5.023058 10.727702 3.619310 11.911047 2.487106 1.425537 0.000000 8.757342 7.634182 5.482239 6.336428 7.668011 6.291762 7.211569 5.341455 6.945643 8.686791 5.025577 9.971644 3.607210 11.157865 2.485888 1.425703 2.453988 0.000000 10.933042 9.852477 7.354767 8.710048 9.768096 8.821874 9.530291 7.451758 8.727560 10.838698 6.399087 12.002122 4.965962 13.163262 3.776533 2.461071 1.410008 2.826569 0.000000 10.012994 8.985648 6.892013 7.646591 9.054462 7.562365 8.535496 6.704473 8.355016 10.014041 6.401074 11.333486 4.957207 12.487804 3.775776 2.461237 2.826699 1.410000 2.445712 0.000000 11.036224 10.012568 7.721200 8.741920 10.020569 8.740462 9.610871 7.651081 9.159076 11.018845 6.993953 12.284276 5.520314 13.434642 4.284460 2.847652 2.451097 2.450945 1.414991 1.414866 0.000000 2.509204 2.126124 3.441210 1.100571 3.316556 2.254351 3.412062 2.193277 3.898189 2.663949 4.663320 4.179658 5.068761 5.105399 5.712930 6.660563 7.975136 6.565545 9.006070 7.789484 8.931132 0.000000 4.079742 2.153714 3.436129 3.332898 1.101145 3.409428 2.239071 3.907931 2.191491 2.823414 4.638742 2.674466 5.873169 4.188011 6.994475 8.333689 9.464831 8.729338 10.758691 10.120011 11.059978 4.199470 0.000000 5.030280 3.289364 2.845061 2.207025 3.233890 1.102389 2.222671 2.651345 3.598182 4.569048 4.020503 5.729037 4.140545 7.054187 4.647609 5.522087 6.908689 5.327442 7.903538 6.571542 7.765407 2.832490 4.231678 0.000000 4.267315 2.886016 3.976353 2.195813 3.217184 1.103775 2.218582 3.480862 4.241396 3.885859 5.373610 5.005433 5.734417 6.167637 6.322582 7.202298 8.602382 6.921074 9.574412 8.102993 9.360842 2.445991 3.980903 1.793362 0.000000 4.895642 2.893229 3.973973 3.222583 2.198922 2.219936 1.104189 4.241780 3.482588 3.941898 5.361383 4.379361 6.152411 5.756874 7.012110 8.126395 9.416355 8.160336 10.546388 9.446123 10.566747 3.986595 2.430523 2.970468 2.363448 0.000000 5.569381 3.288935 2.835674 3.230553 2.208798 2.224340 1.102588 3.591497 2.647373 4.609793 3.998585 5.179989 4.702230 6.688205 5.552319 6.688285 7.903612 6.869627 9.062766 8.180256 9.191763 4.237409 2.805611 2.377581 2.974152 1.792943 0.000000 3.351888 2.688095 2.173420 2.180384 3.360877 3.523500 4.097518 1.118185 2.859841 3.226784 2.788424 4.414407 3.406087 5.433084 4.273907 5.454509 6.538240 5.873887 7.748970 7.198734 8.043061 2.504373 4.254272 3.736237 4.333003 5.039251 4.533511 0.000000 4.495467 3.415987 2.111082 2.195040 3.829401 2.895981 3.867792 1.104759 3.412048 4.365707 2.711684 5.685109 2.633380 6.832518 3.176005 4.181676 5.463444 4.329228 6.567589 5.662163 6.658119 2.544732 4.908033 2.588443 3.712581 4.868021 4.079331 1.797882 0.000000 5.504201 3.415928 2.114651 3.831665 2.194704 3.870690 2.892542 3.418693 1.107226 4.439342 2.686120 4.658530 3.989395 6.143141 5.159925 6.550704 7.497641 7.225944 8.845461 8.617386 9.348556 4.903589 2.518334 4.088799 4.867223 3.705095 2.581435 3.872511 4.205039 0.000000 4.236935 2.690892 2.176737 3.366027 2.182746 4.102533 3.526390 2.866296 1.121354 3.294595 2.770691 3.526372 4.191286 4.855514 5.408986 6.830271 7.763021 7.534233 9.131092 8.937972 9.660329 4.239457 2.513155 4.544340 5.039950 4.336248 3.734696 2.796209 3.872541 1.801178 0.000000 5.687468 4.452729 2.166463 4.213326 4.232852 4.982845 4.991520 2.793698 2.820565 5.192208 1.122357 5.886119 2.116434 7.056077 3.237029 4.614914 5.323065 5.598464 6.708759 6.928385 7.412017 4.918892 4.950099 4.863760 6.040121 6.052143 4.871881 2.629636 3.131295 3.184125 2.668401 0.000000 6.575773 4.792986 2.105515 4.586799 4.046237 4.804827 4.464314 3.419182 2.591719 5.823547 1.108973 6.384778 2.113531 7.757690 3.239816 4.624272 5.351714 5.592913 6.736754 6.929488 7.427779 5.522915 4.694481 4.539400 5.907629 5.490227 3.972745 3.777509 3.716564 2.338254 2.951860 1.785880 0.000000 3.209837 2.717255 5.164362 4.161197 2.929693 4.633968 3.957986 5.079488 4.072484 2.174430 6.384902 1.108643 7.598887 2.185632 8.694226 10.001190 11.162603 10.308727 12.433379 11.675349 12.673694 4.541943 2.291072 5.676369 4.801731 3.787923 4.837293 5.076496 6.109759 4.655261 3.921401 6.429591 6.646023 0.000000 3.155632 2.786959 4.586719 4.194423 2.988585 5.058664 4.452267 4.589203 3.450986 2.168833 5.514769 1.109526 6.833955 2.184560 7.990863 9.355464 10.379328 9.868023 11.703967 11.254334 12.108477 4.652366 2.533988 5.951992 5.536588 4.691681 5.161919 4.287073 5.683765 4.097608 2.839661 5.294438 5.784348 1.773350 0.000000 3.919490 4.653598 6.977968 6.021331 5.165842 6.872914 6.394402 6.715959 5.917204 3.512788 7.961813 2.187466 9.221120 1.105309 10.331512 11.646702 12.700809 12.055035 13.988718 13.406799 14.321156 6.133122 4.576172 7.894967 7.025263 6.313420 7.257279 6.316113 7.749851 6.550920 5.338184 7.675064 8.286606 2.535082 2.507689 0.000000 2.834351 4.100556 6.797341 5.250488 5.006407 6.103375 5.969326 6.218045 6.005385 2.830523 7.953252 2.189756 9.033270 1.103124 10.032207 11.242529 12.401983 11.451165 13.604025 12.745806 13.768742 5.095983 4.682461 7.156979 6.034381 5.834626 6.981654 5.893199 7.134921 6.814080 5.636272 7.777009 8.454883 2.537596 3.105326 1.794906 0.000000 2.711270 4.118242 6.346225 5.237266 5.029985 6.400572 6.292307 5.786745 5.592313 2.789015 7.252100 2.187118 8.371685 1.102713 9.396570 10.635701 11.667456 11.014724 12.903354 12.317815 13.208706 5.144337 4.808492 7.344882 6.600293 6.447160 7.198477 5.187202 6.731657 6.444281 4.938227 6.847179 7.783301 3.104182 2.560378 1.796888 1.773053 0.000000 9.927143 8.746126 6.057720 7.839993 8.526967 8.105558 8.552886 6.411652 7.277033 9.692757 4.834059 10.680260 3.592412 11.856168 2.706204 2.179996 1.095137 3.444546 2.179622 3.921823 3.445246 8.302733 9.423027 7.328584 9.023847 9.624827 8.059211 6.591485 5.763749 7.309882 7.540878 4.994928 5.037025 11.145589 10.225696 12.582063 12.433836 11.586128 0.000000 8.021282 6.891178 4.997959 5.528711 6.988167 5.387356 6.418625 4.724847 6.453066 7.963414 4.838694 9.293167 3.570798 10.479339 2.704240 2.180243 3.444612 1.095215 3.921769 2.179622 3.445132 5.713787 8.067783 4.408569 5.933207 7.316151 6.154866 5.371936 3.682050 6.807397 7.118255 5.502945 5.480952 9.579115 9.286570 11.402363 10.698318 10.394404 4.346279 0.000000 11.849863 10.788427 8.227663 9.695133 10.671972 9.845660 10.495689 8.383301 9.553876 11.749239 7.163408 12.869414 5.784764 14.016110 4.656790 3.451223 2.172194 3.922311 1.095743 3.439646 2.179739 10.006417 11.634349 8.942547 10.626653 11.524475 9.998202 8.615807 7.541676 9.623454 9.897990 7.388201 7.425135 13.326479 12.514346 14.814725 14.500139 13.721525 2.506805 5.017509 0.000000 10.303943 9.347014 7.481596 7.942280 9.487549 7.762587 8.843820 7.174811 8.942134 10.367357 7.166359 11.742653 5.771208 12.870851 4.655517 3.451283 3.922368 2.172063 3.439658 1.095670 2.179661 7.988362 10.566607 6.760059 8.166659 9.680504 8.538847 7.721114 6.098931 9.248032 9.579423 7.739969 7.733630 12.046255 11.758431 13.825444 13.040872 12.729345 5.017489 2.506614 4.346642 0.000000 12.016619 11.045115 8.801981 9.743986 11.077928 9.713799 10.623342 8.694536 10.244391 12.041205 8.089484 13.331895 6.615847 14.464242 5.380000 3.943192 3.443438 3.443280 2.182239 2.182082 1.095541 9.884460 12.123730 8.722968 10.281064 11.555439 10.203219 9.080190 7.679613 10.432192 10.751545 8.496991 8.514207 13.720594 13.178249 15.366535 14.771666 14.226315 4.350597 4.350451 2.513291 2.513208 0.000000 C18H22N2O 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 0 260.2053999999998 AuxInfo=1/0/N:14,12,21,19,20,13,17,18,15,6,7,11,8,9,16,4,5,10,3,2,1/E:(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.2,15.3,18.3,21.1/rA:43O1NNCCCCCCC3CCC2CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s1s2;s3;s10;s11;s12;s13;s15;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8192165 0.1028820 0.1017767 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 11927 LenP2D= 37530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.13D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -882.218510833790 -882.180127383150 0.038383450641 -882.437139510343 -0.257012127193 -882.352763805075 0.084375705268 -882.563098815012 -0.210335009937 -882.590249466109 -0.027150651096 -882.591061064162 -0.000811598054 -882.591487527088 -0.000426462926 -882.591582679054 -0.000095151966 -882.591593749905 -0.000011070851 -882.591594098994 -0.000000349089 -882.591598895607 -0.000004796614 -882.591595589145 0.000003306462 -882.591599577893 -0.000003988748 -882.591599747107 -0.000000169214 -882.591599750127 -0.000000003020 -882.591599750209 -0.000000000082 -882.591599750276 -0.000000000067 -882.591599750324 -0.000000000048 -882.591599750 19 8.779814377147e+02 -5.151234653555e+03 1.841078053407e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.99D+02 1.49D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.83D+02 2.48D+00. 129 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 9.28D-01 7.94D-02. 129 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 4.30D-04 2.60D-03. 77 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 7.56D-08 4.15D-05. 4 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 6.19D-12 1.90D-07. 1 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.26D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 598 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.969 -24.115 186.590 -3.059 -1.643 147.379 484.454 -59.024 357.336 -12.405 7.178 259.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5030.200S 2017-07-27T06:19:18.000+02:00 -18.71645 -14.01893 -14.00230 -9.98672 -9.95424 -9.94890 -9.93648 -9.93488 -9.93369 -9.92155 -9.91388 -9.91369 -9.91357 -9.91274 -9.91260 -9.91227 -9.91138 -9.90380 -9.89977 -9.89552 -9.87690 -0.93233 -0.87796 -0.83652 -0.78561 -0.72469 -0.71524 -0.70982 -0.68851 -0.68598 -0.68100 -0.64221 -0.60608 -0.60243 -0.57314 -0.55800 -0.55135 -0.53818 -0.52278 -0.48951 -0.47827 -0.45596 -0.44419 -0.43191 -0.42657 -0.42557 -0.41246 -0.40968 -0.40208 -0.39288 -0.38971 -0.38901 -0.38000 -0.37931 -0.35971 -0.35649 -0.34609 -0.34026 -0.33862 -0.32495 -0.31904 -0.31634 -0.31271 -0.31010 -0.30401 -0.29963 -0.29467 -0.28752 -0.28121 -0.27178 -0.24066 -0.23262 -0.20519 -0.19748 -0.18794 -0.17504 -0.06121 -0.04284 -0.01081 -0.00185 0.04301 0.06775 0.07571 0.08366 0.09065 0.09222 0.09478 0.09869 0.10532 0.10714 0.11112 0.11570 0.12435 0.12752 0.13213 0.13466 0.14047 0.14179 0.14580 0.15025 0.15394 0.16394 0.16897 0.17098 0.17453 0.17657 0.18376 0.19036 0.19332 0.19669 0.19965 0.20232 0.20659 0.21023 0.21340 0.21967 0.23085 0.23881 0.24258 0.24732 0.25510 0.25956 0.26563 0.26987 0.27187 0.27804 0.28438 0.28728 0.29500 0.30026 0.30313 0.30930 0.31484 0.32037 0.32662 0.33031 0.33692 0.34115 0.35079 0.35609 0.36125 0.36539 0.37145 0.37216 0.37678 0.38605 0.38936 0.39254 0.39819 0.40197 0.40877 0.41778 0.43007 0.43187 0.43567 0.43721 0.44819 0.45990 0.47010 0.47637 0.47961 0.48722 0.49528 0.51045 0.52269 0.52634 0.54558 0.56248 0.57117 0.57994 0.58513 0.59910 0.61008 0.61538 0.63707 0.64304 0.66776 0.67598 0.71167 0.72245 0.73116 0.75086 0.76324 0.78282 0.80920 0.81723 0.84039 0.86423 0.88320 0.89615 0.90434 0.90860 0.91427 0.91549 0.93812 0.94546 0.94763 0.95372 0.95987 0.98540 1.01440 1.02800 1.03811 1.04507 1.05060 1.05711 1.07248 1.08200 1.09005 1.09513 1.09694 1.11371 1.12001 1.14303 1.14915 1.15221 1.16548 1.20160 1.21371 1.22690 1.23653 1.24455 1.26539 1.29520 1.32607 1.36069 1.36351 1.41713 1.47187 1.48529 1.54764 1.59078 1.70625 22.30327 22.41832 22.44542 22.49981 22.54567 22.55946 22.56674 22.57983 22.59645 22.61308 22.64238 22.66094 22.66516 22.67281 22.67936 22.69194 22.76470 22.84335 31.51925 31.53691 41.57640 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.289671 -0.147151 -0.074967 -0.145900 -0.147911 -0.438494 -0.439997 -0.390796 -0.395628 0.206391 -0.399260 -0.472789 0.046950 -0.674312 -0.133792 0.354433 -0.396623 -0.399026 -0.221928 -0.221100 -0.245591 0.283239 0.241709 0.218101 0.228184 0.226545 0.218398 0.214879 0.239322 0.224457 0.192390 0.220889 0.232902 0.221979 0.219585 0.201735 0.228407 0.234852 0.246121 0.244796 0.228845 0.229200 0.230627 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 O N N C C C C C C C C C C C C C C C C C C -0.289671 -0.147151 -0.074967 0.137340 0.093798 0.007791 0.004946 0.063405 0.021219 0.206391 0.054530 -0.031226 0.046950 -0.009318 -0.133792 0.354433 -0.150502 -0.154230 0.006917 0.008100 -0.014964 0.00000 4.59351893e-01 9.75342728e-01 1.13419224e+00 3.09969467e+02 -2.41145107e+01 1.86590369e+02 -3.05853984e+00 -1.64300948e+00 1.47379137e+02 -14.6060 -9.3549 -5.1183 -2.7638 -0.0006 -0.0006 0.0005 17.2027 19.9569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.0354 16.9104 19.6120 32.6299 46.8123 82.3978 90.4703 100.1196 138.9503 151.0266 174.2213 188.6243 244.3959 248.3568 270.6978 283.5402 297.8089 328.3451 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