Gaussian 09 GINC-KIMIK2069 CBGUSER 000291930 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.25949999999983 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,3,16,18,17,19,5,4,11,9,8,12,10,7,14,15,6,13,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:45N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s6;s7;s8;s9s10;s1s10;s2;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13676.inp" -scrdir="/scratch/" chk=000291930.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291930 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 2 12 13 4 5 26 27 6 28 29 7 30 31 7 8 9 10 32 11 33 11 12 34 35 14 15 16 18 17 19 20 36 21 37 22 38 23 39 24 40 25 41 24 42 25 43 44 45 1.346 1.302 1.302 1.5503 1.5506 1.1018 1.1018 1.5025 1.1049 1.1048 1.502 1.1047 1.1047 1.4176 1.3857 1.388 1.4122 1.0905 1.4038 1.0867 1.4027 1.4784 1.0884 1.1013 1.4911 1.4868 1.4012 1.402 1.4048 1.4043 1.3979 1.0898 1.3964 1.0899 1.3975 1.0883 1.3974 1.0917 1.3987 1.089 1.3992 1.0887 1.399 1.0888 1.3981 1.0889 1.0887 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 5 5 26 3 3 3 6 6 28 3 3 3 7 7 30 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 1 1 10 2 2 14 13 13 16 13 13 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 5 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 7 8 8 6 9 9 10 32 32 11 33 33 11 12 12 10 34 34 10 35 35 14 15 15 16 18 18 17 19 19 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 24 42 42 25 43 43 22 44 44 23 45 45 123.0547 125.0618 107.391 110.7047 110.705 110.7085 110.7104 106.66 105.2221 111.4304 111.4344 111.2081 111.2404 106.4064 105.1978 111.3708 111.3698 111.2749 111.2609 106.4657 111.0605 128.0834 120.8561 111.1286 128.3135 120.5579 118.6703 121.3563 119.9731 118.8209 121.0312 120.1479 120.3332 121.2632 118.4028 120.7614 119.0434 120.1949 119.5983 125.1016 115.2999 125.4504 117.7339 116.8157 119.7015 119.9461 120.3513 119.8393 120.3611 119.7995 119.6459 119.9817 120.3719 119.9137 120.1461 119.9401 119.6574 120.1449 120.1976 119.9316 119.8403 120.2265 120.158 119.8208 120.0211 120.2261 119.8157 119.9581 120.1396 119.8861 119.9741 120.1983 119.7579 120.0437 120.0476 119.9799 119.9724 119.9306 120.0096 120.0598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 2 2 1 1 5 5 5 26 26 26 27 27 27 4 4 4 26 26 26 27 27 27 3 3 28 28 29 29 3 3 30 30 31 31 4 4 8 8 4 4 7 7 5 5 6 6 6 6 32 32 7 7 33 33 8 8 12 12 8 8 11 11 2 2 15 15 2 2 14 14 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 14 14 36 36 15 15 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 43 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 12 12 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 13 10 35 14 15 6 28 29 6 28 29 6 28 29 7 30 31 7 30 31 7 30 31 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 32 10 32 11 33 11 33 11 12 11 12 10 34 10 34 9 34 9 34 1 35 1 35 16 18 16 18 17 19 17 19 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 24 40 24 40 25 41 25 41 24 42 24 42 25 43 25 43 22 44 22 44 23 45 23 45 20 44 20 44 21 45 21 45 -100.1031 -170.8484 9.2933 10.562 -169.42 0.0623 -120.5723 120.738 -120.9029 118.4625 -0.2272 121.03 0.3954 -118.2943 -0.0544 -120.7219 120.5957 120.9084 0.2409 -118.4415 -121.0187 118.3138 -0.3687 -0.0482 179.9632 120.7325 -59.2562 -120.8513 59.16 0.0258 -179.9552 120.7564 -59.2247 -120.6958 59.3231 0.0144 179.9971 -179.996 -0.0132 -179.9523 0.2298 0.06 -179.7579 179.882 -0.0875 -0.0975 179.9331 0.0044 179.6779 179.8248 -0.5017 0.1621 179.9558 -179.8682 -0.0744 -0.1168 -179.9082 -179.7995 0.4091 17.7126 -162.4157 -162.6078 17.2639 -101.3071 78.3088 78.6751 -101.709 -144.1628 35.9513 35.8535 -144.0323 179.5695 -0.1843 -0.0449 -179.7987 -179.6771 0.4288 -0.0637 -179.9578 -179.8914 0.0371 -0.0049 179.9237 179.7789 -0.673 -0.107 179.4411 0.1074 -179.7959 179.8602 -0.0431 0.1205 -179.9095 -179.8082 0.1618 0.1101 179.9759 -179.9958 -0.1301 0.1038 179.9799 -179.4425 0.4336 -0.0614 -179.9505 179.8417 -0.0474 -0.1241 179.9101 179.9059 -0.0598 -0.0481 179.841 -179.9137 -0.0246 0.0115 179.9772 -179.8642 0.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 257 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 93250 LenC2= 14622 LenP2D= 45074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.44D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00483 0.00661 0.00884 0.01031 0.01360 0.01547 0.01605 0.01726 0.01746 0.01823 0.01994 0.02028 0.02046 0.02070 0.02081 0.02084 0.02100 0.02105 0.02106 0.02109 0.02110 0.02113 0.02115 0.02117 0.02119 0.02129 0.02148 0.02175 0.02184 0.02242 0.02383 0.03005 0.03132 0.03381 0.03406 0.03927 0.04330 0.04940 0.05252 0.05867 0.06057 0.06939 0.07271 0.08179 0.08287 0.09427 0.10932 0.15242 0.15737 0.15904 0.15953 0.15993 0.15999 0.16000 0.16001 0.16002 0.16007 0.16011 0.16020 0.16052 0.16065 0.19638 0.21385 0.21660 0.21963 0.22022 0.22040 0.22212 0.22461 0.22727 0.23165 0.23425 0.23633 0.23671 0.24741 0.24921 0.25283 0.25660 0.26702 0.27385 0.30164 0.30526 0.31499 0.32113 0.33128 0.33133 0.33151 0.33170 0.33485 0.33526 0.33617 0.34586 0.34670 0.34751 0.34800 0.34833 0.34928 0.34943 0.34959 0.34963 0.34966 0.34985 0.35004 0.35148 0.35331 0.37992 0.38773 0.40053 0.41211 0.41486 0.41677 0.41923 0.43636 0.43746 0.44410 0.44999 0.45162 0.45533 0.45713 0.45888 0.46109 0.46441 0.46731 0.47442 0.50389 0.53161 0.68900 0.75482 RFO step: Lambda=-1.09263505D-07. 1 2 3 0.00123691 0.00000204 0.00000000 0.00000060 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.66732 2.49833 2.52011 2.95056 2.95043 2.08989 2.08587 2.88044 2.09614 2.08715 2.87710 2.08795 2.09719 2.69380 2.64868 2.66335 2.69987 2.06993 2.67016 2.07123 2.69199 2.76812 2.07356 2.08894 2.82549 2.81982 2.68996 2.68709 2.68877 2.69135 2.66622 2.07006 2.66814 2.06924 2.66674 2.06633 2.66107 2.06763 2.67353 2.07057 2.67112 2.07069 2.67230 2.07049 2.67743 2.07090 2.07093 2.07089 1.98090 2.03625 1.83142 1.90710 1.96849 1.90648 1.96794 1.88135 1.80089 1.93144 1.96957 1.92164 1.97398 1.86716 1.79988 1.97053 1.93100 1.97585 1.92109 1.86630 1.92096 2.25399 2.10810 1.92485 2.25833 2.09988 2.08335 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0.00007 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00077 0.00047 0.00000 -0.00007 0.00011 -0.00013 0.00008 -0.00001 -0.00009 0.00010 0.00005 -0.00013 0.00019 -0.00012 -0.00007 -0.00022 0.00030 -0.00007 0.00018 -0.00010 0.00001 -0.00005 0.00003 0.00005 -0.00002 -0.00003 -0.00002 -0.00006 0.00008 0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00004 -0.00001 -0.00002 0.00003 -0.00008 0.00005 0.00004 0.00000 0.00014 -0.00014 0.00005 -0.00010 0.00005 -0.00010 -0.00002 0.00011 -0.00004 -0.00001 0.00005 -0.00005 -0.00006 0.00011 -0.00001 0.00001 0.00001 -0.00005 0.00014 -0.00009 0.00000 0.00003 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00207 0.00031 -0.00004 -0.00038 0.00008 0.00029 0.00045 0.00049 0.00047 0.00063 0.00068 0.00046 0.00062 0.00066 -0.00004 0.00021 0.00027 -0.00018 0.00006 0.00013 -0.00022 0.00002 0.00009 -0.00046 -0.00026 -0.00046 -0.00025 -0.00057 -0.00037 -0.00026 -0.00032 -0.00061 -0.00067 -0.00065 -0.00071 0.00045 0.00051 0.00027 0.00032 -0.00039 -0.00078 -0.00016 -0.00056 -0.00014 0.00010 -0.00021 0.00004 -0.00010 -0.00016 0.00028 0.00022 -0.00006 0.00001 -0.00030 -0.00023 0.00021 0.00015 0.00027 0.00021 -0.00167 -0.00132 -0.00173 -0.00139 -0.00012 -0.00011 -0.00060 -0.00059 0.00131 0.00104 0.00174 0.00148 0.00002 -0.00011 0.00001 -0.00012 0.00002 0.00012 0.00002 0.00012 -0.00056 -0.00077 -0.00030 -0.00050 0.00043 0.00030 0.00017 0.00004 -0.00006 -0.00006 0.00007 0.00007 0.00018 0.00022 0.00038 0.00043 -0.00002 0.00006 -0.00012 -0.00004 0.00007 0.00017 0.00021 0.00030 0.00007 0.00003 0.00007 0.00003 0.00007 0.00008 0.00003 0.00004 -0.00003 0.00001 -0.00011 -0.00007 -0.00020 -0.00021 -0.00029 -0.00030 2.66680 2.49834 2.51996 2.95052 2.95053 2.08990 2.08586 2.88040 2.09619 2.08715 2.87706 2.08800 2.09717 2.69372 2.64877 2.66343 2.69982 2.06993 2.67016 2.07125 2.69201 2.76825 2.07357 2.08893 2.82552 2.81983 2.68999 2.68708 2.68875 2.69125 2.66621 2.07005 2.66814 2.06926 2.66679 2.06636 2.66118 2.06765 2.67356 2.07058 2.67119 2.07070 2.67230 2.07049 2.67740 2.07090 2.07095 2.07090 1.98167 2.03672 1.83142 1.90703 1.96860 1.90635 1.96803 1.88134 1.80080 1.93154 1.96962 1.92150 1.97417 1.86704 1.79981 1.97031 1.93129 1.97578 1.92128 1.86620 1.92097 2.25394 2.10814 1.92490 2.25831 2.09985 2.08333 2.13237 2.06745 2.07885 2.10718 2.09713 2.08458 2.12373 2.07487 2.11155 2.09349 2.07812 2.12091 2.10370 2.05852 2.18055 2.01161 2.09102 2.09194 2.12193 2.06892 2.11720 2.09560 2.07010 2.10780 2.08415 2.09099 2.10545 2.08839 2.08918 2.10562 2.08623 2.09118 2.10572 2.06388 2.11358 2.09690 2.08984 2.09645 2.09896 2.08913 2.09508 2.09976 2.08837 2.09506 2.09979 2.09064 2.09276 2.08722 2.09780 2.09816 2.08631 2.09844 2.09843 -2.74408 -3.07751 0.07563 0.12515 -3.01239 0.48325 -1.57170 2.61991 -1.55905 2.66919 0.57761 2.63206 0.57712 -1.51447 -0.48330 -2.62165 1.57074 1.55947 -0.57888 -2.66968 -2.63248 1.51236 -0.57844 -0.30592 2.85383 1.75605 -1.36738 -2.43953 0.72022 0.30683 -2.85163 2.44151 -0.71695 -1.75423 1.37049 -0.00063 -3.12712 3.12457 -0.00193 3.13286 -0.01901 0.01113 -3.14074 -3.12851 0.02001 -0.00524 -3.13991 -0.01310 3.12584 3.13838 -0.00586 0.00311 -3.13120 3.13781 0.00350 0.00606 3.14044 -3.13296 0.00141 -0.00383 3.12651 3.13513 -0.01772 -2.36919 0.74208 0.76818 -2.40373 -2.69404 0.42124 0.45138 -2.71653 3.10226 -0.01550 -0.00993 -3.12769 -3.11712 0.04349 -0.00546 -3.12804 3.11986 -0.00227 0.00421 -3.11791 -3.12635 0.01276 -0.01037 3.12874 0.01621 -3.12557 3.13388 -0.00790 0.00392 -3.13201 3.12604 -0.00989 0.01462 -3.13009 3.13714 -0.00756 0.00843 -3.13219 -3.13061 0.01196 -0.00697 3.13283 3.13481 -0.00857 -0.00599 3.13739 3.12992 -0.00989 -0.00834 3.13504 3.13638 -0.00342 -0.00015 3.13966 3.14046 -0.00291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000014 0.006311 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.916801e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 2 12 13 4 5 26 27 6 28 29 7 30 31 7 8 9 10 32 11 33 11 12 34 35 14 15 16 18 17 19 20 36 21 37 22 38 23 39 24 40 25 41 24 42 25 43 44 45 1.4115 1.3221 1.3336 1.5614 1.5613 1.1059 1.1038 1.5243 1.1092 1.1045 1.5225 1.1049 1.1098 1.4255 1.4016 1.4094 1.4287 1.0954 1.413 1.096 1.4245 1.4648 1.0973 1.1054 1.4952 1.4922 1.4235 1.4219 1.4228 1.4242 1.4109 1.0954 1.4119 1.095 1.4112 1.0935 1.4082 1.0941 1.4148 1.0957 1.4135 1.0958 1.4141 1.0957 1.4168 1.0959 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 4 4 4 5 5 26 3 3 3 6 6 28 3 3 3 7 7 30 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 1 1 10 2 2 14 13 13 16 13 13 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 5 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 7 8 8 6 9 9 10 32 32 11 33 33 11 12 12 10 34 34 10 35 35 14 15 15 16 18 18 17 19 19 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 24 42 42 25 43 43 22 44 44 23 45 45 113.4973 116.6686 104.9328 109.2686 112.786 109.2334 112.7547 107.7934 103.1832 110.6631 112.8481 110.1017 113.1005 106.9802 103.1255 112.903 110.6379 113.2078 110.0706 106.9311 110.063 129.1439 120.7853 110.286 129.3928 120.3144 119.3672 122.1793 118.4511 119.1089 120.7326 120.1573 119.4365 121.6841 118.8792 120.9835 119.9491 119.0661 121.5242 120.53 117.9425 124.9363 115.2484 119.815 119.8569 121.5834 118.5375 121.3125 120.0697 118.6014 120.7706 119.4134 119.8018 120.6363 119.6595 119.6947 120.644 119.5317 119.8155 120.6514 118.2436 121.1048 120.1431 119.7373 120.1196 120.2627 119.6964 120.0401 120.3091 119.6518 120.0388 120.3106 119.7833 119.906 119.5868 120.1969 120.2162 119.5346 120.2327 120.2327 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 2 2 1 1 5 5 5 26 26 26 27 27 27 4 4 4 26 26 26 27 27 27 3 3 28 28 29 29 3 3 30 30 31 31 4 4 8 8 4 4 7 7 5 5 6 6 6 6 32 32 7 7 33 33 8 8 12 12 8 8 11 11 2 2 15 15 2 2 14 14 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 14 14 36 36 15 15 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 12 12 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 13 10 35 14 15 6 28 29 6 28 29 6 28 29 7 30 31 7 30 31 7 30 31 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 32 10 32 11 33 11 33 11 12 11 12 10 34 10 34 9 34 9 34 1 35 1 35 16 18 16 18 17 19 17 19 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 24 40 24 40 25 41 25 41 24 42 24 42 25 43 25 43 22 44 22 44 23 45 23 45 20 44 20 44 21 45 21 -157.3429 -176.3462 4.3354 7.1927 -172.6016 27.6717 -90.0772 150.0814 -89.3543 152.8968 33.0555 150.7798 33.0309 -86.8104 -27.6886 -150.2213 89.9808 89.3615 -33.1712 -152.9691 -150.8169 86.6504 -33.1475 -17.5015 163.5274 100.6407 -78.3305 -139.7421 41.2867 17.5947 -163.3684 139.9232 -41.0399 -100.4728 78.5642 -0.0619 -179.1998 179.0093 -0.1286 179.5218 -1.0442 0.6468 -179.9192 -179.2423 1.141 -0.2887 -179.9055 -0.745 179.1071 179.7999 -0.3481 0.1816 -179.4049 179.8006 0.2141 0.3351 179.9252 -179.5211 0.069 -0.1241 179.2114 179.7287 -0.9358 -135.7378 42.5247 44.0477 -137.6898 -154.4319 24.0754 25.7625 -155.7302 177.7456 -0.8818 -0.5696 -179.197 -178.5987 2.485 -0.314 -179.2303 178.7872 -0.0859 0.2585 -178.6146 -179.1516 0.7138 -0.6041 179.2613 0.9322 -179.0787 179.5543 -0.4566 0.2141 -179.4639 179.0868 -0.5912 0.8385 -179.3443 179.7517 -0.4311 0.4785 -179.4706 -179.3829 0.6679 -0.4033 179.4961 179.6077 -0.4929 -0.3472 179.7542 179.3297 -0.5689 -0.4762 179.6244 179.7073 -0.1921 0.0027 179.9013 179.9518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:24,25,20,22,21,23,3,16,18,17,19,5,4,11,9,8,12,10,7,14,15,6,13,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:45N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s6;s7;s8;s9s10;s1s10;s2;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.345990 0.000000 6.649565 7.961874 0.000000 5.367071 6.638651 1.550288 0.000000 6.487475 7.817192 1.550551 2.498910 0.000000 4.253680 5.574018 2.425725 1.502520 2.408422 0.000000 5.062852 6.382777 2.425149 2.407862 1.502017 1.417553 0.000000 2.877993 4.190267 3.785691 2.597307 3.719969 1.385665 2.438112 0.000000 4.828096 6.069147 3.788342 3.720042 2.601448 2.436513 1.387985 2.833908 0.000000 2.404668 3.666280 4.778412 3.847674 4.279565 2.406671 2.790326 1.412207 2.439739 0.000000 3.639636 4.798176 4.774157 4.275063 3.843933 2.785414 2.403246 2.441869 1.403761 1.402702 0.000000 1.301975 2.327775 6.189818 5.113338 5.757797 3.773324 4.268091 2.519369 3.776012 1.478447 2.475132 0.000000 2.349529 1.301984 8.917583 7.611180 8.741773 6.548393 7.305876 5.191715 6.918727 4.605062 5.622401 3.255371 0.000000 2.949902 2.484059 8.975630 7.776404 8.710701 6.685971 7.310694 5.441050 6.857201 4.788385 5.621853 3.626531 1.491101 0.000000 3.667835 2.389025 10.262490 8.902346 10.143962 7.900984 8.709090 6.525007 8.326637 5.982980 7.007483 4.588039 1.486801 2.536574 0.000000 3.715680 3.429123 9.136420 7.914519 9.029156 7.010477 7.737249 5.861187 7.464798 5.477321 6.374195 4.547631 2.501401 1.401157 3.280987 0.000000 4.808045 3.589360 11.415922 10.110501 11.189460 9.035391 9.730590 7.675340 9.214160 6.986037 7.858190 5.558395 2.502536 2.966140 1.404833 3.678985 0.000000 3.541649 3.279944 9.191421 8.158607 8.694409 6.918244 7.279491 5.767085 6.591059 4.838207 5.339653 3.738506 2.505207 1.401991 3.475626 2.431883 3.532784 0.000000 4.167150 2.896484 10.528756 9.087431 10.572313 8.235010 9.186028 6.864455 8.953674 6.532748 7.687218 5.212229 2.508677 3.752630 1.404336 4.275845 2.430351 4.815462 0.000000 4.766810 4.680955 9.500646 8.418048 9.318434 7.530604 8.110079 6.536057 7.796282 6.124364 6.819322 5.384645 3.783883 2.419747 4.552507 1.397932 4.683263 2.801059 5.620359 0.000000 6.046307 4.758277 12.670847 11.324573 12.492999 10.295205 11.035777 8.920668 10.538348 8.276572 9.174760 6.834154 3.784404 4.327607 2.424909 4.872178 1.396425 4.889378 2.799144 5.823517 0.000000 4.633873 4.573470 9.555458 8.649078 8.997773 7.447051 7.678230 6.453829 6.969375 5.563888 5.869315 4.724948 3.786200 2.420207 4.693381 2.801486 4.568285 1.397467 6.038870 2.423459 5.836219 0.000000 5.553438 4.263266 11.881806 10.425757 11.946694 9.604213 10.561842 8.237157 10.313706 7.900554 9.030860 6.558278 3.789466 4.898872 2.425582 5.335548 2.799783 5.880947 1.397447 6.597819 2.421695 7.043575 0.000000 5.153853 5.147305 9.705225 8.772410 9.304280 7.738080 8.083116 6.810232 7.564993 6.164428 6.590377 5.461606 4.284760 2.793677 5.133813 2.423841 5.059662 2.423553 6.377818 1.398653 6.250781 1.399045 7.354992 0.000000 6.360103 5.031191 12.885695 11.469106 12.841227 10.552015 11.413927 9.170292 11.038312 8.680491 9.701751 7.266267 4.288198 5.132576 2.801409 5.587171 2.423853 5.913776 2.423423 6.687374 1.399218 6.960154 1.398093 7.302615 0.000000 7.349520 8.624233 1.101835 2.196652 2.196932 3.185634 3.185157 4.489882 4.492840 5.500727 5.496381 6.887483 9.658963 9.836706 10.952070 10.044011 12.149338 10.086066 11.120114 10.484823 13.365779 10.527003 12.442232 10.719758 13.502408 0.000000 7.270917 8.588691 1.101846 2.196664 2.196964 3.186538 3.185957 4.491037 4.493959 5.502455 5.498484 6.891068 9.451449 9.380687 10.815902 9.395350 11.946891 9.608726 11.114659 9.634910 13.217277 9.844548 12.473787 9.857139 13.460812 1.767547 0.000000 5.435859 6.673351 2.208117 1.104866 3.261774 2.163188 3.165356 2.949991 4.404081 4.256735 4.834614 5.391068 7.526653 7.588203 8.805641 7.532483 10.009537 8.073023 8.987314 7.966061 11.216184 8.479207 10.318372 8.428576 11.357620 2.936421 2.343552 0.000000 5.542166 6.720482 2.208116 1.104798 3.262919 2.163540 3.166391 2.949916 4.405062 4.256509 4.834435 5.388360 7.787281 8.147205 8.973792 8.329478 10.251938 8.637956 8.995050 8.977589 11.392261 9.265295 10.281072 9.425324 11.408008 2.343580 2.935490 1.769421 0.000000 7.124870 8.419082 2.207447 3.262085 1.104666 3.166479 2.163428 4.405161 2.955417 4.839156 4.253478 6.293762 9.410133 9.467418 10.780786 9.893951 11.823507 9.394226 11.179125 10.232657 13.106973 9.754134 12.532335 10.166481 13.434741 2.342722 2.935083 4.164325 3.771039 0.000000 7.041839 8.380783 2.207439 3.261197 1.104673 3.165955 2.163258 4.404693 2.955760 4.839392 4.254609 6.295902 9.194867 8.990232 10.640374 9.232097 11.613230 8.877301 11.171840 9.357008 12.953416 9.010660 12.561844 9.249539 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0.000000 0.4118307 0.0965964 0.0813508 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= 276 276 276 276 276 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 93250 LenC2= 14547 LenP2D= 44896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.83D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -996.184509802536 -996.249913304306 -0.065403501771 -996.320454840483 -0.070541536176 -996.139828481563 0.180626358920 -996.533435161322 -0.393606679759 -996.536904860252 -0.003469698930 -996.545040167829 -0.008135307577 -996.545789753985 -0.000749586156 -996.545840974313 -0.000051220328 -996.545847244651 -0.000006270338 -996.545841263825 0.000005980826 -996.545853940304 -0.000012676479 -996.545849499551 0.000004440753 -996.545854180775 -0.000004681223 -996.545854402363 -0.000000221588 -996.545854404687 -0.000000002324 -996.545854404890 -0.000000000202 -996.545854404895 -0.000000000005 -996.545854404902 -0.000000000007 -996.545854405 19 9.923572345924e+02 -6.078518766075e+03 2.208005752666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 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. -2.99912206e-01 5.69263449e-01 4.70199484e-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 44 45 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001901371 0.001420533 -0.004073603 -0.001669920 -0.012906704 -0.008739735 -0.008306833 0.001483981 -0.005414860 0.000797629 0.000504925 -0.009635339 -0.008387133 0.000632887 0.004487337 -0.007530045 0.001309353 0.002036416 -0.003692229 0.001369308 -0.009962904 0.005998163 0.000553794 -0.004003600 0.003205951 -0.000918007 0.009367968 0.019912637 -0.002450636 -0.000747436 -0.004342128 -0.001794152 0.008760662 -0.022519219 0.002437646 0.005211200 0.018150669 0.005125313 0.002283234 -0.004900995 -0.012056608 -0.004153110 -0.014441089 0.002046190 0.002887244 0.001840147 0.001795849 -0.006771880 0.001409039 0.005997686 0.005173818 -0.002178190 -0.002736628 0.004662985 -0.004744068 -0.005697443 -0.007169365 0.000542511 0.007972599 -0.007019521 0.007323382 0.002466908 0.006336214 -0.001283486 0.001509907 0.010558321 -0.001016675 -0.005576829 -0.008292678 -0.001098283 0.009283801 0.005143264 0.011060840 -0.002938071 -0.001431812 -0.001149655 -0.000633718 -0.000678212 -0.000889001 0.000989042 -0.000582333 0.000854425 0.000554368 -0.001162549 0.000644648 -0.000593687 -0.001352635 -0.001211919 -0.000719071 0.001323419 -0.000903444 0.000800931 0.001501964 0.003252174 -0.000479878 -0.001310286 -0.003582893 0.000125213 0.005262532 0.004267470 -0.001083381 0.004440069 0.006968168 -0.001175021 -0.000219178 0.000768523 -0.000720765 -0.003617356 -0.000863361 0.002156271 0.002446466 -0.000158798 -0.004584532 0.002376216 -0.002695919 0.000496863 0.000006332 0.000144926 0.003859239 -0.002485775 0.003772138 0.000951367 0.002978696 -0.000661088 0.000515842 0.004777709 0.001041918 -0.002348354 -0.004051319 -0.000438917 0.004399549 0.002070442 0.004808559 -0.001345882 -0.001217024 0.022519219 0.005434224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -996.563041745381 -996.563059195065 -0.000017449684 -996.563058624317 0.000000570748 -996.563059294607 -0.000000670290 -996.563059310675 -0.000000016068 -996.563059316470 -0.000000005795 -996.563059316973 -0.000000000503 -996.563059316979 -0.000000000006 -996.563059317049 -0.000000000070 -996.563059317 9 9.913631677502e+02 -6.050146505668e+03 2.194523333488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.016489 -14.015035 -9.947338 -9.932980 -9.918792 -9.916702 -9.914688 -9.910539 -9.910183 -9.908648 -9.908127 -9.908036 -9.907785 -9.907531 -9.907517 -9.907147 -9.906470 -9.905896 -9.905328 -9.905275 -9.901519 -9.901382 -9.899711 -9.898703 -9.898146 -0.905915 -0.800048 -0.789926 -0.774125 -0.763519 -0.735837 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.15991 0.83010 0.89698 0.82117 0.86625 1.09744 0.89569 -0.01022 0.24204 0.29361 1.15992 0.83006 0.89582 0.82763 0.86051 1.12846 0.86873 -0.02373 0.25567 0.30400 1.17433 0.81426 0.72513 0.62940 0.87400 0.87292 0.89834 0.13214 0.14463 0.18035 1.17427 0.81420 0.72242 0.65815 0.85416 0.89652 0.92217 0.11909 0.15406 0.23814 1.17427 0.81420 0.72248 0.65514 0.88239 0.89006 0.89982 0.13971 0.18556 0.18261 1.17441 0.81382 0.75512 0.42279 0.93119 0.87097 0.78069 -0.17578 -0.05099 0.16778 1.17443 0.81387 0.75837 0.41830 0.89697 0.89919 0.77770 -0.07209 -0.10347 0.14086 1.17435 0.81390 0.74678 0.61537 0.93683 0.90374 0.78032 0.15429 0.21966 0.22023 1.17436 0.81405 0.74761 0.56394 0.92247 0.90639 0.79377 0.11804 0.15702 0.23280 1.17436 0.81399 0.75801 0.40184 0.90407 0.90093 0.80266 -0.11212 -0.23654 0.13051 1.17440 0.81405 0.75217 0.56344 0.92206 0.90188 0.78149 0.10077 0.15426 0.23534 1.17444 0.81399 0.77246 0.53004 0.91384 0.89079 0.77028 0.09420 0.21948 0.21104 1.17442 0.81379 0.76889 0.41676 0.90522 0.89297 0.75568 -0.01873 0.08755 0.24219 1.17435 0.81388 0.75393 0.43458 0.85467 0.89490 0.85300 0.02313 -0.11239 -0.03482 1.17437 0.81384 0.75243 0.47204 0.89824 0.89157 0.80906 -0.13071 -0.09269 0.10954 1.17440 0.81397 0.75367 0.56107 0.83901 0.91701 0.85036 0.22279 0.03693 0.21166 1.17439 0.81397 0.75288 0.56665 0.91440 0.89926 0.79517 0.02291 0.20494 0.22706 1.17442 0.81398 0.75719 0.55031 0.81929 0.93288 0.84888 0.16491 0.07841 0.20600 1.17440 0.81399 0.75425 0.56342 0.94414 0.87614 0.78530 0.10905 0.14591 0.20971 1.17441 0.81415 0.75457 0.52258 0.83368 0.92280 0.85062 0.14993 0.06050 0.14982 1.17441 0.81414 0.75471 0.52193 0.92789 0.88211 0.79690 0.09313 0.06942 0.20138 1.17441 0.81414 0.75407 0.52998 0.83884 0.91527 0.85377 0.20530 0.00045 0.16351 1.17441 0.81413 0.75440 0.52951 0.91400 0.89506 0.79683 -0.03630 0.17110 0.21747 1.17443 0.81416 0.75647 0.53747 0.82396 0.93778 0.83612 0.12723 0.14004 0.09016 1.17443 0.81415 0.75665 0.53476 0.93500 0.87635 0.78556 0.12693 0.06172 0.17525 0.51447 0.25992 0.51521 0.26666 0.51057 0.26389 0.51279 0.25538 0.51264 0.25811 0.50979 0.26386 0.51072 0.20333 0.51608 0.24312 0.51523 0.25652 0.51089 0.24722 0.51504 0.22459 0.51489 0.22809 0.51523 0.23807 0.51172 0.21792 0.51592 0.25558 0.51607 0.25679 0.51605 0.25533 0.51598 0.25695 0.51590 0.25460 0.51588 0.25507 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.092975 -0.107069 -0.445489 -0.553191 -0.546244 0.309991 0.295884 -0.565468 -0.430438 0.462299 -0.399855 -0.390555 -0.038738 0.344788 0.302318 -0.380875 -0.371639 -0.346257 -0.376305 -0.233078 -0.236023 -0.249758 -0.230615 -0.237814 -0.240823 0.225611 0.218125 0.225536 0.231830 0.229251 0.226352 0.285951 0.240808 0.228249 0.241893 0.260364 0.257019 0.246703 0.270368 0.228506 0.227136 0.228622 0.227064 0.229496 0.229046 0.00000 -5.52802921e-01 4.59461324e-01 2.28321779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4051 1.1678 0.5803 1.9170 -116.5158 -131.0310 -146.3705 1.0737 -4.6177 -0.1097 14.7899 0.2748 -15.0647 1.0737 -4.6177 -0.1097 -6.2901 -1.0136 -9.9744 9.2507 -20.4794 -9.5680 -0.6573 -3.8205 -3.6833 15.0683 -12368.7631 -2860.8144 -550.9029 -271.5362 191.0478 -124.4080 -33.9210 266.7807 -22.9207 -2694.9582 -2479.8870 -599.5950 15.1273 -50.0008 -64.3204 0 -996.5630593 4.867E-9 2.666E-5 10.99596,0.2042735,-11.2002334,0.7982535,-3.4331439,-0.0815244 C01 [X(C23H20N2)] -0.5528029 0.4594613 0.2283218 @ 0.000075424 -0.000101871 -0.000008115 0.000001797 0.000144825 -0.000028534 -0.000001079 0.000012640 -0.000023733 0.000005288 -0.000013354 0.000001530 0.000026537 0.000006214 0.000055093 -0.000068014 -0.000018496 0.000002503 -0.000011250 0.000052942 -0.000047757 0.000060471 -0.000009322 0.000029559 0.000013145 -0.000015560 0.000025386 -0.000046340 0.000027646 -0.000005932 -0.000006226 -0.000011677 -0.000008730 -0.000026534 0.000011064 0.000047581 -0.000040394 -0.000106534 0.000046577 0.000013159 0.000034995 -0.000041318 0.000035534 0.000006018 -0.000012247 -0.000001034 -0.000006521 -0.000009615 -0.000002259 -0.000006070 0.000019593 0.000010682 -0.000021283 0.000001590 -0.000051138 0.000041779 0.000001365 0.000006541 0.000003645 0.000000258 -0.000001065 0.000015267 0.000009728 -0.000007319 0.000007884 0.000006344 0.000036842 -0.000018313 0.000001950 -0.000000290 -0.000001371 -0.000004308 -0.000008208 -0.000019449 -0.000011852 0.000001001 -0.000005294 -0.000001195 0.000000765 -0.000002626 -0.000009264 0.000017231 0.000009080 0.000008338 -0.000002912 0.000017439 0.000004606 -0.000010532 -0.000000921 -0.000010084 -0.000007346 -0.000022226 0.000002799 -0.000008259 -0.000002096 -0.000019725 -0.000005381 -0.000004837 -0.000002108 -0.000000960 -0.000000485 0.000004786 -0.000001967 0.000001735 -0.000013633 0.000000043 -0.000002988 0.000000660 -0.000006544 0.000010573 -0.000010725 -0.000003429 -0.000009756 0.000003148 0.000003542 -0.000009509 -0.000002878 0.000000593 0.000003556 -0.000000472 0.000004188 -0.000002616 0.000003228 0.000001463 0.000005682 0.000002121 0.000001255 -0.000000811 -0.000006887 0.000000718 0.000004811 -0.000000721 0.000002263 -0.000003812 0.000001090 304.25949999999983 AuxInfo=1/0/N:24,25,20,22,21,23,3,16,18,17,19,5,4,11,9,8,12,10,7,14,15,6,13,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:45N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s6;s7;s8;s9s10;s1s10;s2;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000291930 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C23H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.25949999999983 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,3,16,18,17,19,5,4,11,9,8,12,10,7,14,15,6,13,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:45N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s6;s7;s8;s9s10;s1s10;s2;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15233.inp" -scrdir="/scratch/" chk=000291930-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 000291930 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000040 0.095849 0.025776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.683348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1867.6969523580 290 680 290 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:24,25,20,22,21,23,3,16,18,17,19,5,4,11,9,8,12,10,7,14,15,6,13,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:45N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s6;s7;s8;s9s10;s1s10;s2;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.411486 0.000000 6.672819 8.072067 0.000000 5.444351 6.850410 1.561368 0.000000 6.570577 7.930334 1.561297 2.476263 0.000000 4.306987 5.707186 2.418016 1.524261 2.419703 0.000000 5.133715 6.463864 2.415624 2.417893 1.522497 1.425497 0.000000 2.907843 4.312139 3.782626 2.642962 3.749761 1.401621 2.458014 0.000000 4.899059 6.076073 3.788551 3.753443 2.651027 2.458973 1.409386 2.854285 0.000000 2.432833 3.672474 4.786445 3.909304 4.339092 2.443326 2.831978 1.428712 2.469465 0.000000 3.704890 4.767121 4.773424 4.324924 3.898106 2.816287 2.433204 2.463944 1.412990 1.424539 0.000000 1.322062 2.286518 6.179653 5.165878 5.803463 3.796909 4.296235 2.526928 3.794237 1.464824 2.488097 0.000000 2.336758 1.333585 8.850280 7.501687 8.853159 6.529338 7.441684 5.134805 7.195084 4.744652 5.940257 3.463244 0.000000 2.827871 2.509534 8.587741 7.118791 8.770353 6.389515 7.480092 5.078317 7.482376 5.063543 6.385012 4.071882 1.495184 0.000000 3.683397 2.388026 10.283180 8.960499 10.252694 7.957582 8.811528 6.557012 8.456499 6.045735 7.136317 4.664111 1.492185 2.584723 0.000000 4.016381 3.668606 9.331009 7.822842 9.706776 7.297006 8.501496 6.054215 8.641063 6.233831 7.608438 5.320866 2.526057 1.423467 3.095172 0.000000 4.859523 3.663397 11.351859 9.960532 11.361130 9.040300 9.947349 7.653397 9.638203 7.224895 8.335681 5.878400 2.541237 3.028378 1.422835 3.169799 0.000000 2.914701 3.119654 7.869704 6.380527 8.014954 5.719170 6.802269 4.522996 6.895586 4.648921 5.929329 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2.983913 2.171621 3.021046 3.097478 4.299756 4.364203 4.831714 5.546677 7.658541 7.105775 9.145766 7.796616 10.028162 6.190361 9.863448 7.678595 11.417212 6.056623 11.269218 6.851952 11.988612 3.077013 2.451026 0.000000 5.452355 6.813087 2.235379 1.104469 3.420181 2.205505 3.299562 2.938250 4.554382 4.305254 4.945285 5.392449 7.364184 6.914488 8.793559 7.444342 9.782803 6.315366 9.365812 7.421718 11.123590 6.306186 10.754458 6.878592 11.569592 2.427239 2.793137 1.779272 0.000000 7.271674 8.586364 2.236322 3.421521 1.104893 3.303004 2.205580 4.554094 2.947020 4.960833 4.297778 6.407172 9.593497 9.627250 10.944932 10.577683 12.115070 8.950608 11.217816 10.875084 13.378235 9.314720 12.569679 10.285732 13.593489 2.428155 2.792621 4.035268 4.232953 0.000000 7.061897 8.415767 2.211490 2.983057 1.109785 3.021493 2.170096 4.294055 3.106502 4.844883 4.352867 6.285248 9.289154 9.127106 10.709164 10.103696 11.743151 8.230260 11.186924 10.255557 13.066684 8.429358 12.567288 9.472352 13.451828 3.077068 2.450708 3.097481 4.033857 1.779494 0.000000 2.579458 3.955191 4.339970 2.958276 4.609755 2.190810 3.463940 1.095361 3.949319 2.175350 3.447063 2.734665 4.548173 4.281696 6.002805 5.119442 7.025068 3.774128 6.624010 5.469438 8.367019 4.251877 8.029696 5.089793 8.813932 4.653745 5.180088 3.269620 2.913554 5.464927 5.130141 0.000000 5.855194 6.946926 4.326865 4.600263 2.945154 3.457086 2.183238 3.950330 1.096048 3.460930 2.180351 4.667554 8.113428 8.478934 9.314402 9.673522 10.505524 7.891102 9.456210 10.260523 11.662732 8.611586 10.727125 9.780818 11.770689 4.638746 5.166775 5.123704 5.453352 2.898747 3.259593 5.045316 0.000000 4.004237 4.800346 5.807171 5.421150 4.816451 3.913480 3.430028 3.453862 2.179135 2.179937 1.097281 2.684649 6.045761 6.699019 7.084221 7.986890 8.293412 6.346869 7.125872 8.816228 9.356973 7.371377 8.340415 8.549377 9.385430 6.073679 6.791473 5.909044 6.029973 5.078898 5.211898 4.344182 2.511420 0.000000 2.110589 2.471626 6.980603 6.098708 6.415094 4.652783 4.893515 3.503786 4.095638 2.210242 2.684566 1.105420 3.741622 4.632257 4.683443 5.931081 5.910445 4.607066 4.761176 6.952695 6.956919 5.869409 6.011688 6.932336 7.007752 7.219693 7.982184 6.492687 6.398626 6.908722 6.862671 3.828760 4.775899 2.409180 0.000000 4.478995 3.893405 10.016914 8.546829 10.402858 7.983275 9.165087 6.709575 9.246065 6.802769 8.158299 5.786893 2.727440 2.181235 2.833520 1.095427 2.863437 3.439240 3.853127 2.174136 3.881723 3.916896 4.653374 3.439854 4.671590 10.177182 10.755268 8.621852 8.103326 11.216358 10.877487 5.795879 10.263402 8.468777 6.304246 0.000000 4.996339 4.007028 11.229233 9.781283 11.290471 8.959045 9.929851 7.610525 9.720675 7.316666 8.480359 6.069771 2.759193 2.701390 2.182981 2.739968 1.094995 3.622766 3.442622 3.679645 2.173542 4.365567 3.918400 4.397530 3.439320 11.561733 11.990897 9.732413 9.613462 12.116064 11.596580 6.918738 10.622216 8.528920 6.224110 2.714975 0.000000 2.568833 2.932021 7.485597 6.077810 7.435280 5.243946 6.170679 4.055646 6.128964 3.976645 5.135929 3.293869 2.763283 2.179532 4.059977 3.438443 4.569831 1.093456 5.186126 3.918294 5.948904 2.172905 6.432015 3.439167 6.761899 8.027367 8.180218 5.888203 6.194094 8.350612 7.589546 3.538272 7.070324 5.490169 3.881533 4.345338 4.151208 0.000000 3.745763 2.494456 10.091418 8.975717 9.946437 7.822642 8.473129 6.475364 7.936162 5.723086 6.589958 4.341446 2.709536 4.136039 2.168022 4.743414 3.431941 5.230418 1.094143 6.147034 3.918311 6.530856 2.184499 6.924590 3.448671 10.102196 11.093670 9.402613 8.818558 10.449764 10.553405 6.149277 8.680881 6.371571 4.102175 4.356545 4.336941 5.259407 0.000000 5.921200 5.792702 10.146215 8.605733 10.779936 8.438575 9.771732 7.391478 10.158058 7.886946 9.297960 7.206955 4.698260 3.453207 5.141036 2.173668 4.882389 3.920523 6.309265 1.095702 5.863828 3.439763 7.089308 2.181261 6.901191 10.409437 10.667993 8.437298 8.072547 11.714411 11.130989 6.341576 11.231608 9.821346 7.942795 2.498834 4.244880 5.013966 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8.600782 2.180965 12.587675 13.609154 11.895791 11.298218 12.907752 13.037531 8.637774 11.007990 8.611244 6.395174 5.581097 5.014270 7.321920 2.517827 8.048451 4.347285 9.337199 0.000000 5.998324 6.294370 9.072522 7.528853 9.692910 7.550914 8.858975 6.732687 9.396637 7.424392 8.747678 7.072614 5.440214 3.945551 6.321849 3.442363 6.169008 3.443706 7.646590 2.182247 7.366324 2.181869 8.635914 1.095891 8.519845 9.562148 9.417444 7.064698 7.172964 10.731340 9.824212 5.756997 10.446354 9.394816 7.912526 4.345212 5.318961 4.343952 8.008585 2.515818 7.544011 2.514115 9.644835 0.000000 7.503176 6.112994 14.124147 12.851796 14.030307 11.800700 12.551340 10.402807 12.023724 9.734422 10.638079 8.286890 5.437188 6.328665 3.945205 6.313633 3.443607 7.532702 3.443126 7.487740 2.181466 8.533177 2.184475 8.521072 1.095871 14.229208 15.053157 13.082661 12.645574 14.632247 14.517796 9.900753 12.759308 10.343848 7.993088 5.607511 4.344215 7.829392 4.356631 7.751881 2.513844 9.477341 2.515001 9.458028 0.000000 C23H20N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:24,25,20,22,21,23,3,16,18,17,19,5,4,11,9,8,12,10,7,14,15,6,13,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:45N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s6;s7;s8;s9s10;s1s10;s2;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4118307 0.0965964 0.0813508 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= 18145 NPrTT= 93250 LenC2= 14547 LenP2D= 44896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.83D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -996.240863424858 -996.320272591460 -0.079409166602 -996.393051258374 -0.072778666914 -996.151901306577 0.241149951797 -996.547812010105 -0.395910703528 -996.556461452396 -0.008649442291 -996.562191385800 -0.005729933404 -996.562908759136 -0.000717373336 -996.562958897085 -0.000050137950 -996.562967169168 -0.000008272083 -996.563054082391 -0.000086913222 -996.563064547077 -0.000010464686 -996.563056841790 0.000007705287 -996.563065485399 -0.000008643609 -996.563065854824 -0.000000369425 -996.563065857936 -0.000000003112 -996.563065858248 -0.000000000312 -996.563065858292 -0.000000000044 -996.563065858323 -0.000000000030 -996.563065858 19 9.913631625470e+02 -6.050146341112e+03 2.194523160349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274900 IEndB= 274900 NGot= 402653184 MDV= 402479315 LenX= 402479315 LenY= 402394774 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652440 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= 670000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 1.67D+03 3.41D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.71D+02 2.85D+00. 135 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.13D+00 6.94D-02. 135 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 6.70D-04 1.65D-03. 92 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.11D-07 1.94D-05. 8 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.17D-11 1.73D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 4.78D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 643 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 515.966 -4.546 287.275 -21.590 4.473 150.744 916.324 -55.657 573.379 -71.422 12.913 279.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6872.500S 2018-04-10T16:56:34.000+02:00 -14.01649 -14.01503 -9.94734 -9.93298 -9.91879 -9.91671 -9.91469 -9.91054 -9.91018 -9.90864 -9.90812 -9.90804 -9.90779 -9.90753 -9.90751 -9.90714 -9.90647 -9.90590 -9.90533 -9.90528 -9.90153 -9.90139 -9.89971 -9.89870 -9.89815 -0.90592 -0.80005 -0.78993 -0.77412 -0.76352 -0.73584 -0.69487 -0.68219 -0.67741 -0.67420 -0.67142 -0.65470 -0.62739 -0.59196 -0.56585 -0.55212 -0.54751 -0.53751 -0.53299 -0.52129 -0.50139 -0.48588 -0.47037 -0.45967 -0.44617 -0.43338 -0.42207 -0.41348 -0.40340 -0.40264 -0.39795 -0.39613 -0.38546 -0.37923 -0.37550 -0.37158 -0.36755 -0.36139 -0.35881 -0.34714 -0.33526 -0.32717 -0.32164 -0.31911 -0.31499 -0.30954 -0.30689 -0.30424 -0.29992 -0.29830 -0.29370 -0.28793 -0.28138 -0.25681 -0.23058 -0.22907 -0.22619 -0.22412 -0.21836 -0.18860 -0.17541 -0.09664 -0.05773 -0.04440 -0.03930 -0.03463 -0.03039 0.00628 0.02193 0.08255 0.09194 0.09560 0.09683 0.09976 0.10380 0.10491 0.11341 0.11982 0.12545 0.12789 0.13288 0.13607 0.13964 0.14114 0.14308 0.14883 0.15101 0.15419 0.15756 0.15902 0.16401 0.17062 0.17823 0.18985 0.19502 0.19834 0.20489 0.21084 0.21694 0.21726 0.22158 0.22361 0.23477 0.23983 0.24147 0.24687 0.25625 0.26051 0.26402 0.26849 0.27272 0.27459 0.28383 0.29132 0.29465 0.29508 0.29723 0.30347 0.30804 0.31231 0.31998 0.32660 0.33432 0.33727 0.34452 0.34694 0.34791 0.35308 0.35781 0.36206 0.36294 0.37004 0.37109 0.37250 0.37369 0.37920 0.38903 0.39054 0.39361 0.39560 0.40116 0.40252 0.40655 0.40825 0.40894 0.41866 0.42221 0.42755 0.43020 0.43081 0.43996 0.44162 0.44537 0.45249 0.45677 0.45931 0.47294 0.47818 0.48759 0.49305 0.49763 0.50664 0.51488 0.51994 0.52587 0.53529 0.54361 0.55458 0.56228 0.57174 0.57906 0.58981 0.59835 0.61123 0.62230 0.63013 0.63656 0.63931 0.64058 0.64933 0.65951 0.67070 0.68250 0.69298 0.70081 0.70866 0.71413 0.72845 0.73701 0.75133 0.76961 0.77368 0.78223 0.82912 0.85874 0.88948 0.90562 0.90686 0.91840 0.92369 0.93805 0.95368 0.95824 0.95891 0.96817 0.97378 0.98282 0.99218 0.99922 1.01829 1.02654 1.04194 1.05991 1.06552 1.07813 1.08538 1.10693 1.11643 1.12233 1.13266 1.14161 1.15653 1.16744 1.17693 1.18957 1.19291 1.21385 1.24710 1.26992 1.27357 1.31394 1.32631 1.34571 1.37317 1.43335 1.45276 1.47192 1.49091 1.50908 1.55593 22.27700 22.30778 22.41659 22.52451 22.52951 22.55249 22.55452 22.56185 22.57851 22.58820 22.62198 22.62599 22.64384 22.65699 22.67822 22.68070 22.68697 22.69129 22.71459 22.75156 22.77760 22.77961 22.80746 31.51048 31.56893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.092966 -0.107045 -0.445502 -0.553154 -0.546243 0.310020 0.295759 -0.565478 -0.430370 0.462299 -0.399836 -0.390566 -0.038769 0.344892 0.302264 -0.380942 -0.371613 -0.346298 -0.376331 -0.233089 -0.236023 -0.249757 -0.230584 -0.237789 -0.240809 0.225617 0.218128 0.225523 0.231822 0.229258 0.226378 0.285947 0.240801 0.228238 0.241880 0.260377 0.257003 0.246723 0.270383 0.228511 0.227142 0.228625 0.227052 0.229481 0.229042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C C C C C C C C C C C C C C C -0.092966 -0.107045 -0.001758 -0.095809 -0.090607 0.310020 0.295759 -0.279530 -0.189569 0.462299 -0.171598 -0.148686 -0.038769 0.344892 0.302264 -0.120565 -0.114609 -0.099575 -0.105948 -0.004578 -0.008882 -0.021133 -0.003532 -0.008308 -0.011768 0.00000 5.46656709e-01 4.80743522e-01 -1.97310716e-01 5.15966135e+02 -4.54579880e+00 2.87275479e+02 -2.15896734e+01 4.47266786e+00 1.50743974e+02 -8.8874 -2.2035 -0.0006 0.0002 0.0010 3.3439 8.3374 24.8192 28.2094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4123 24.8013 28.2004 41.7966 66.7370 74.8861 84.1334 92.2492 140.8533 166.2338 188.2774 201.7572 215.3467 225.0379 242.3407 288.4336 304.5145 332.1185 372.3025 391.7003 401.9409 409.5649 427.4497 440.1419 472.2709 490.2741 537.8590 556.2694 569.5897 612.3442 615.2853 619.9781 623.6718 659.8088 663.7947 698.8327 702.2824 715.8491 719.2302 746.4246 771.8543 789.7534 804.7097 829.7535 850.2788 851.1892 858.3346 881.3734 912.4534 916.7156 929.5696 933.8250 936.9715 947.6523 951.7135 962.9921 976.8793 985.6461 987.8502 988.8534 989.9127 996.2677 999.5277 1017.1623 1025.9835 1030.9437 1049.1823 1083.3637 1085.8869 1092.8986 1126.4711 1147.8642 1163.4362 1170.9327 1172.8015 1173.2847 1188.4642 1194.9120 1198.8861 1214.5431 1249.5480 1260.6234 1283.5702 1291.2300 1296.3432 1314.1519 1316.0837 1324.9268 1342.4735 1375.9849 1381.5604 1383.6939 1424.4131 1431.3594 1439.7763 1456.8002 1459.2628 1473.2947 1477.7279 1479.2851 1484.4461 1491.6389 1553.4982 1579.5827 1583.3130 1587.7469 1605.6690 1608.9458 1622.3954 2969.8871 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