Gaussian 09 GINC-KIMIK2064 CBGUSER 000220549 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:14,15,11,12,8,9,16,17,18,19,10,5,6,7,13,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(19,20)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,19.1,20.1/rA:46O1O1NNCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s16;s17;s4s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24808.inp" -scrdir="/scratch/" chk=000220549.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 000220549 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 16 16 14 14 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 1 2 3 3 3 4 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 14 14 14 15 15 15 16 16 17 17 18 18 19 19 4 4 5 6 7 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 17 37 38 39 40 41 42 18 43 19 44 20 45 20 46 1.2215 1.2214 1.5009 1.5003 1.4977 1.4742 1.5384 1.112 1.1107 1.5381 1.1139 1.1103 1.5435 1.1103 1.1137 1.5336 1.1075 1.1084 1.5338 1.107 1.1086 1.4994 1.1096 1.1126 1.527 1.1077 1.1078 1.5269 1.1077 1.1079 1.4068 1.4068 1.096 1.0958 1.0963 1.0959 1.0959 1.0963 1.3924 1.0899 1.3922 1.0905 1.4048 1.0955 1.405 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 6 1 1 2 3 3 3 8 8 21 3 3 3 9 9 23 3 3 3 10 10 25 5 5 5 11 11 27 6 6 6 12 12 29 7 7 7 13 13 31 8 8 8 14 14 33 9 9 9 15 15 35 10 10 16 11 11 11 37 37 38 12 12 12 40 40 41 13 13 18 13 13 19 16 16 20 17 17 20 4 4 18 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 7 2 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 17 17 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 20 45 45 20 46 46 18 19 19 111.3667 111.325 111.5391 124.5258 117.7282 117.746 109.0219 108.8578 112.8849 109.1536 110.4293 106.4023 109.31 108.3524 112.9593 109.1486 110.5364 106.4182 108.1888 113.4932 109.4157 110.2073 109.047 106.4141 111.2113 110.2197 109.4432 110.2092 110.4381 105.1484 111.156 110.3288 109.3739 110.142 110.3577 105.3232 110.6246 110.1175 108.9606 111.2555 111.3758 104.318 111.5355 110.0391 109.9886 109.6376 109.5882 105.8947 111.5635 110.0493 109.9425 109.6514 109.595 105.8798 120.217 120.1349 119.6465 111.6666 111.2178 111.6028 107.4195 107.2958 107.4037 111.6918 111.1915 111.6025 107.3954 107.3478 107.3769 120.4313 119.8906 119.6781 120.4456 119.8051 119.7493 119.2641 121.0639 119.672 119.2531 121.0685 119.6784 119.5143 119.5266 120.9591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 1 1 2 2 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 31 31 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 17 17 10 10 16 16 13 13 43 43 13 13 44 44 16 16 45 45 17 17 46 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 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 20 20 20 20 8 21 22 8 21 22 9 23 24 9 23 24 10 25 26 10 25 26 18 19 18 19 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 17 16 17 16 17 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 4 19 4 19 4 18 4 18 -78.0379 162.983 45.0744 156.7968 37.8176 -80.091 158.5831 39.7385 -77.9035 -76.3711 164.7843 47.1423 -83.4666 39.1671 157.8461 151.4644 -85.9019 32.7771 0.0124 -179.994 179.9561 -0.0504 -176.9194 60.5444 -54.6279 -58.1249 179.3389 64.1666 58.5139 -64.0224 -179.1947 -176.4841 61.0272 -54.3776 -58.1353 179.376 63.9711 58.5814 -63.9073 -179.3121 -174.522 62.0846 -51.7642 60.8626 -62.5307 -176.3796 -55.6008 -178.9942 67.157 -179.809 -57.904 58.3836 -57.2667 64.6383 -179.074 58.4772 -179.6179 -63.3302 -179.7008 -57.7524 58.4962 -57.1042 64.8442 -178.9072 58.7655 -179.286 -63.0375 -89.9454 89.5856 32.7878 -147.6811 148.7139 -31.7551 60.3195 -179.6948 -59.7725 -61.8171 58.1686 178.0909 -177.6419 -57.6563 62.2661 60.4838 -179.5621 -59.6917 -61.6939 58.2602 178.1305 -177.5125 -57.5584 62.3119 179.6965 -0.3567 0.1632 -179.8901 -179.702 0.3631 -0.1683 179.8968 -0.097 179.9005 179.9561 -0.0464 0.1071 -179.8858 -179.958 0.0492 -179.971 0.0355 0.0314 -179.962 179.966 -0.0405 -0.041 179.9524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 12158 LenP2D= 37429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.29D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00230 0.00248 0.00262 0.00296 0.00311 0.00326 0.00396 0.00409 0.00416 0.00495 0.00710 0.00945 0.01523 0.01657 0.02008 0.02057 0.02069 0.02102 0.02103 0.02129 0.02138 0.03448 0.03479 0.03516 0.03519 0.03975 0.04192 0.04456 0.04717 0.04745 0.04789 0.04825 0.04839 0.05360 0.05392 0.05421 0.05490 0.05491 0.05537 0.05559 0.05572 0.08289 0.08355 0.08369 0.08406 0.08873 0.09214 0.09390 0.09410 0.09532 0.12039 0.12214 0.12224 0.12243 0.12707 0.12796 0.12874 0.12950 0.15866 0.15970 0.15990 0.15999 0.16000 0.16001 0.16002 0.16009 0.16038 0.16107 0.18122 0.19565 0.20725 0.21852 0.21892 0.21897 0.21960 0.22000 0.22237 0.22403 0.23061 0.23286 0.23445 0.24788 0.25000 0.25002 0.25638 0.27240 0.28709 0.28837 0.29111 0.29357 0.29708 0.29773 0.30984 0.31726 0.32239 0.32324 0.32355 0.32409 0.32441 0.32601 0.32624 0.32737 0.32762 0.32770 0.32823 0.32839 0.32844 0.32847 0.32858 0.32893 0.33214 0.33428 0.34098 0.34104 0.34122 0.34136 0.34146 0.34178 0.34263 0.34593 0.34771 0.34867 0.35987 0.41383 0.41776 0.44653 0.45341 0.45661 0.48351 0.58168 0.94761 RFO step: Lambda=-1.60082722D-08. 1 2 0.00083143 0.00000043 0.00000033 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.44330 2.44320 2.80788 2.80897 2.78874 2.79781 2.91692 2.09284 2.11643 2.91722 2.09042 2.11617 2.95070 2.11354 2.08879 2.92188 2.09535 2.09278 2.92166 2.09653 2.09269 2.86375 2.09115 2.08654 2.91750 2.09670 2.09687 2.91772 2.09644 2.09661 2.68788 2.68608 2.09067 2.08886 2.09033 2.09079 2.08893 2.09040 2.65933 2.07156 2.66037 2.07111 2.66995 2.06586 2.66941 2.06579 1.98807 1.98918 1.98490 2.16149 2.06095 2.06074 1.97137 1.89000 1.94397 1.89110 1.90986 1.85289 1.97403 1.88431 1.94510 1.89164 1.90991 1.85400 1.95569 1.96055 1.89814 1.90064 1.88687 1.85803 1.96847 1.91628 1.89369 1.90418 1.92292 1.85488 1.96621 1.91950 1.89267 1.90296 1.92256 1.85679 1.95093 1.89717 1.87487 1.92577 1.94005 1.87238 1.96635 1.90865 1.90949 1.91129 1.91048 1.85420 1.96723 1.90902 1.90793 1.91143 1.91028 1.85453 2.10787 2.10704 2.06737 1.93653 1.94583 1.93708 1.88174 1.87786 1.88208 1.93737 1.94601 1.93689 1.88094 1.87814 1.88173 2.11672 2.08288 2.08352 2.11733 2.08055 2.08529 2.06968 2.13064 2.08287 2.06914 2.13045 2.08359 2.07863 2.07843 2.12613 -1.36099 2.82772 0.79659 2.60529 0.51081 -1.52031 2.59610 0.50314 -1.52656 -1.36813 2.82210 0.79240 -1.41501 0.73122 2.78331 2.54976 -1.58720 0.46489 0.00265 3.14054 -3.13999 -0.00211 3.09459 0.96707 -1.05326 -1.09474 3.06091 1.04059 0.91831 -1.20921 3.05364 3.10689 0.98017 -1.04363 -1.08754 3.06892 1.04512 0.92716 -1.19956 3.05983 -3.09866 1.05467 -0.96603 1.00479 -1.12507 3.13742 -1.00719 -3.13704 1.12544 3.13518 -1.01828 1.00588 -1.01367 1.11606 3.14023 1.01634 -3.13711 -1.11295 3.12442 -1.02799 0.99590 -1.02271 1.10806 3.13195 1.00869 3.13946 -1.11983 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-0.00028 0.00011 0.00010 0.00009 0.00014 0.00013 0.00012 0.00009 0.00008 0.00007 -0.00014 -0.00014 -0.00015 -0.00017 -0.00017 -0.00018 -0.00020 -0.00020 -0.00021 -0.00045 -0.00044 -0.00045 -0.00048 -0.00048 -0.00048 -0.00051 -0.00050 -0.00051 0.00000 -0.00002 0.00009 0.00007 0.00005 0.00003 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 0.00000 0.00005 0.00001 0.00007 -0.00001 -0.00003 -0.00003 -0.00005 0.00002 0.00000 -0.00003 -0.00006 0.00001 0.00002 0.00003 0.00004 -0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00001 2.44330 2.44321 2.80795 2.80908 2.78882 2.79776 2.91694 2.09282 2.11641 2.91724 2.09041 2.11614 2.95064 2.11355 2.08878 2.92183 2.09538 2.09278 2.92163 2.09655 2.09269 2.86375 2.09118 2.08654 2.91750 2.09671 2.09688 2.91773 2.09645 2.09662 2.68790 2.68612 2.09069 2.08888 2.09035 2.09082 2.08896 2.09042 2.65934 2.07157 2.66036 2.07111 2.67000 2.06588 2.66947 2.06580 1.98799 1.98915 1.98472 2.16143 2.06099 2.06077 1.97126 1.88996 1.94394 1.89119 1.90991 1.85293 1.97397 1.88432 1.94503 1.89171 1.90996 1.85403 1.95577 1.96049 1.89808 1.90064 1.88688 1.85806 1.96860 1.91617 1.89367 1.90421 1.92291 1.85484 1.96631 1.91939 1.89266 1.90300 1.92257 1.85674 1.95095 1.89725 1.87482 1.92572 1.94006 1.87237 1.96633 1.90866 1.90950 1.91130 1.91050 1.85419 1.96723 1.90902 1.90794 1.91144 1.91028 1.85452 2.10794 2.10702 2.06732 1.93652 1.94585 1.93708 1.88174 1.87786 1.88206 1.93737 1.94603 1.93687 1.88094 1.87814 1.88172 2.11673 2.08290 2.08349 2.11734 2.08056 2.08527 2.06977 2.13056 2.08285 2.06923 2.13039 2.08356 2.07871 2.07850 2.12597 -1.36120 2.82748 0.79635 2.60546 0.51096 -1.52018 2.59569 0.50270 -1.52700 -1.36885 2.82134 0.79164 -1.41444 0.73180 2.78385 2.55066 -1.58628 0.46576 0.00265 3.14053 -3.14003 -0.00214 3.09447 0.96690 -1.05332 -1.09493 3.06068 1.04047 0.91826 -1.20931 3.05366 3.10644 0.97967 -1.04401 -1.08798 3.06843 1.04476 0.92681 -1.19996 3.05955 -3.09855 1.05477 -0.96594 1.00492 -1.12494 3.13754 -1.00710 -3.13696 1.12552 3.13504 -1.01842 1.00574 -1.01384 1.11589 3.14005 1.01614 -3.13732 -1.11316 3.12397 -1.02843 0.99545 -1.02319 1.10758 3.13147 1.00819 3.13897 -1.12034 -1.40126 1.69419 0.71217 -2.47556 2.78716 -0.40058 1.04287 3.14058 -1.04411 -1.08536 1.01234 3.11084 -3.11158 -1.01387 1.08463 1.04666 -3.13914 -1.04110 -1.08276 1.01463 3.11267 -3.10933 -1.01194 1.08610 3.09834 -0.05531 0.00186 3.13139 -3.09900 0.04913 -0.00249 -3.13755 -0.00160 3.13651 -3.13113 0.00698 0.00283 -3.13533 3.13788 -0.00029 3.13975 0.00197 0.00154 -3.13624 -3.14035 -0.00257 -0.00209 3.13569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.004294 0.000831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.228847e-08 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 1 2 3 3 3 4 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 14 14 14 15 15 15 16 16 17 17 18 18 19 19 4 4 5 6 7 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 17 37 38 39 40 41 42 18 43 19 44 20 45 20 46 1.2929 1.2929 1.4859 1.4864 1.4757 1.4805 1.5436 1.1075 1.12 1.5437 1.1062 1.1198 1.5614 1.1184 1.1053 1.5462 1.1088 1.1075 1.5461 1.1094 1.1074 1.5154 1.1066 1.1042 1.5439 1.1095 1.1096 1.544 1.1094 1.1095 1.4224 1.4214 1.1063 1.1054 1.1062 1.1064 1.1054 1.1062 1.4073 1.0962 1.4078 1.096 1.4129 1.0932 1.4126 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 6 1 1 2 3 3 3 8 8 21 3 3 3 9 9 23 3 3 3 10 10 25 5 5 5 11 11 27 6 6 6 12 12 29 7 7 7 13 13 31 8 8 8 14 14 33 9 9 9 15 15 35 10 10 16 11 11 11 37 37 38 12 12 12 40 40 41 13 13 18 13 13 19 16 16 20 17 17 20 4 4 18 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 7 2 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 17 17 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 20 45 45 20 46 46 18 19 19 113.9079 113.9718 113.7262 123.8445 118.084 118.0715 112.9511 108.2889 111.3811 108.3523 109.4269 106.1627 113.1036 107.9633 111.4459 108.3832 109.4298 106.2266 112.0527 112.3315 108.7552 108.8985 108.1095 106.4573 112.7851 109.7947 108.5006 109.1014 110.1751 106.2769 112.6557 109.9791 108.4423 109.0315 110.1547 106.3861 111.7802 108.6996 107.4221 110.3384 111.1568 107.2795 112.6634 109.3579 109.4056 109.5087 109.4627 106.2381 112.7142 109.379 109.3165 109.5168 109.4509 106.2569 120.7722 120.7248 118.4518 110.9552 111.4879 110.9864 107.8157 107.5937 107.835 111.0029 111.4982 110.9758 107.77 107.6096 107.815 121.2792 119.3404 119.3768 121.3142 119.2065 119.4783 118.5837 122.0766 119.3394 118.5528 122.0659 119.381 119.0966 119.0851 121.818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 1 1 2 2 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 31 31 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 17 17 10 10 16 16 13 13 43 43 13 13 44 44 16 16 45 45 17 17 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 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 20 20 20 8 21 22 8 21 22 9 23 24 9 23 24 10 25 26 10 25 26 18 19 18 19 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 17 16 17 16 17 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 4 19 4 19 4 18 4 -77.9788 162.0163 45.6415 149.2721 29.2672 -87.1076 148.7454 28.828 -87.4652 -78.3883 161.6943 45.4011 -81.074 41.8957 159.4717 146.0903 -90.94 26.636 0.152 179.9395 -179.9082 -0.1206 177.3072 55.4089 -60.3474 -62.7242 175.3774 59.6211 52.6154 -69.2829 174.9608 178.0117 56.1594 -59.7955 -62.3116 175.8361 59.8812 53.1224 -68.7298 175.3153 -177.5403 60.4282 -55.3494 57.57 -64.4616 179.7608 -57.7078 -179.7394 64.4831 179.6325 -58.3432 57.6329 -58.0788 63.9455 179.9217 58.2323 -179.7434 -63.7673 179.0161 -58.8998 57.0608 -58.5969 63.4872 179.4477 57.7938 179.878 -64.1615 -80.2864 97.071 40.7993 -141.8433 159.6894 -22.9532 59.7595 179.9488 -59.8162 -62.1796 58.0098 178.2448 -178.2732 -58.0839 62.1511 59.9731 -179.8563 -59.6469 -62.0333 58.1374 178.3467 -178.1475 -57.9769 62.2325 177.5221 -3.172 0.1058 179.4117 -177.5587 2.8167 -0.1412 -179.7657 -0.0928 179.709 -179.3984 0.4034 0.1619 -179.6425 179.7854 -0.019 179.8964 0.115 0.0891 -179.6924 -179.9304 -0.1489 -0.1207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:14,15,11,12,8,9,16,17,18,19,10,5,6,7,13,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(19,20)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,19.1,20.1/rA:46O1O1NNCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s16;s17;s4s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162124 0.000000 8.564706 8.528908 0.000000 1.221465 1.221358 7.918245 0.000000 9.100101 9.377979 1.500910 8.618398 0.000000 9.468747 9.278913 1.500333 8.770413 2.478830 0.000000 7.105794 7.104232 1.497732 6.467323 2.476067 2.478745 0.000000 10.429813 10.626703 2.474785 9.908040 1.538403 3.118050 3.778754 0.000000 9.612005 9.071952 2.478518 8.757793 3.790864 1.538127 3.105248 4.230730 0.000000 6.425377 6.425410 2.463507 5.765334 3.164802 3.754503 1.543513 4.228049 4.127242 0.000000 11.174385 11.609031 3.844223 10.786401 2.534920 4.497187 4.966611 1.533596 5.721919 5.298685 0.000000 10.787630 10.150641 3.845859 9.918050 4.973265 2.533992 4.491963 5.262520 1.533763 5.628271 6.666945 0.000000 4.953587 4.953961 3.796955 4.265911 4.510427 4.906170 2.502242 5.689213 5.117425 1.499438 6.681001 6.532494 0.000000 12.534297 12.886696 5.004615 12.105454 3.895483 5.495453 6.259883 2.530372 6.534154 6.505655 1.526973 7.337555 7.938783 0.000000 11.204580 10.281955 5.008778 10.227606 6.272299 3.895031 5.484534 6.501699 2.530906 6.407830 7.958935 1.526944 7.158171 8.528428 0.000000 4.129213 4.723587 4.661136 3.760832 5.035754 5.812993 3.336152 6.317313 6.260560 2.520019 7.065396 7.639508 1.406768 8.414237 8.377973 0.000000 4.723345 4.129653 4.586101 3.760809 5.579305 5.457375 3.331814 6.675602 5.276296 2.519029 7.813461 6.584450 1.406823 8.992507 6.920000 2.432290 0.000000 2.738238 3.575656 5.955922 2.487413 6.397916 7.002806 4.552401 7.704471 7.327904 3.801218 8.442853 8.635329 2.429431 9.798818 9.255014 1.392422 2.808007 0.000000 3.575894 2.738892 5.896999 2.487730 6.836090 6.708914 4.549170 8.002285 6.502514 3.800501 9.081198 7.712494 2.429490 10.302060 7.951974 2.808242 1.392234 2.445015 0.000000 2.311042 2.311168 6.472795 1.474209 7.177939 7.385064 5.041761 8.444750 7.424680 4.291127 9.351450 8.660400 2.791702 10.656697 9.057788 2.413439 2.413303 1.404796 1.404985 0.000000 8.447455 8.892422 2.137357 8.050890 1.112032 3.415414 2.553102 2.173914 4.606287 2.773167 2.757493 5.908505 4.019180 4.179215 7.131201 4.341127 5.245793 5.717618 6.434933 6.624540 0.000000 9.372600 9.776474 2.186979 8.973187 1.110674 2.669770 2.939424 2.189316 4.170846 3.911514 2.779940 5.132757 5.087897 4.200377 6.554194 5.436213 6.184448 6.734175 7.354492 7.584346 1.779817 0.000000 10.490395 10.354905 2.131673 9.819782 2.559019 1.113853 3.415450 2.682616 2.174962 4.573851 3.968753 2.757012 5.847511 4.775810 4.179496 6.712430 6.471026 7.960303 7.756672 8.414504 3.645042 2.658430 0.000000 9.318201 9.222229 2.187128 8.686663 2.924360 1.110350 2.686154 3.826510 2.190195 4.176514 5.022471 2.780800 5.116349 6.138641 4.200898 5.856758 5.683076 6.955702 6.809299 7.369527 3.794133 2.711945 1.781202 0.000000 6.827853 7.108146 2.191317 6.348796 2.639152 2.997891 1.110324 4.140540 3.892038 2.190709 5.092008 5.116539 2.767520 6.515034 6.221782 3.135732 3.771497 4.297073 4.783210 4.990819 2.570344 2.726779 3.860809 2.829934 0.000000 7.019485 6.744448 2.143024 6.262333 3.406573 2.537012 1.113716 4.607249 2.678741 2.178254 5.905516 3.953670 2.708917 7.132355 4.772696 3.702786 3.073959 4.702504 4.222535 4.907478 3.642301 3.770650 3.627173 2.614626 1.781023 0.000000 11.135011 11.203712 2.730043 10.552668 2.184287 2.806958 4.191343 1.107543 3.835219 4.881154 2.179925 4.604723 6.341004 2.763206 5.867431 7.078344 7.198688 8.444394 8.545934 9.091454 3.097258 2.558653 2.029746 3.539727 4.606557 4.822870 0.000000 10.346941 10.418962 2.670643 9.758794 2.174990 3.499972 3.906152 1.108444 4.282716 4.012164 2.183521 5.433650 5.502531 2.776663 6.485046 6.258797 6.391024 7.638902 7.748045 8.286815 2.530245 3.101397 3.198336 4.395734 4.489854 4.696100 1.759807 0.000000 8.709618 8.058705 2.740309 7.809717 4.202536 2.185046 2.796462 4.905573 1.107024 3.726333 6.394235 2.178825 4.446676 7.328364 2.761345 5.630497 4.406900 6.570795 5.552386 6.529147 4.828272 4.604015 3.099117 2.560406 3.603688 2.034955 4.699555 4.894498 0.000000 9.929589 9.318188 2.672692 9.032963 3.928718 2.173963 3.476522 4.057224 1.108591 4.143568 5.582000 2.182754 5.248880 6.216209 2.778426 6.487676 5.370799 7.599326 6.665949 7.668178 4.681018 4.542125 2.528572 3.101358 4.427921 3.215375 3.686082 3.842017 1.761563 0.000000 6.764754 7.037842 2.728892 6.256075 2.880398 4.193434 2.188986 3.839937 4.823841 1.109561 4.659570 6.328419 2.164655 5.877440 7.223217 2.691454 3.387863 4.057205 4.551488 4.808046 2.156234 3.673907 4.823707 4.647403 2.549440 3.102373 4.690113 3.619014 4.612506 4.763355 0.000000 7.042149 6.765571 2.628205 6.258713 3.524844 3.823117 2.176292 4.252240 3.873483 1.112590 5.452178 5.395471 2.168473 6.465557 5.998012 3.395774 2.688602 4.558007 4.055798 4.810841 3.300754 4.439371 4.570492 4.477618 3.101408 2.549771 4.815799 3.782777 3.513854 3.617673 1.754869 0.000000 11.402177 11.939397 4.164118 11.077316 2.766499 4.611688 5.218187 2.177858 5.987829 5.778590 1.107684 6.795299 7.087533 2.166903 8.191769 7.359182 8.261686 8.704176 9.483263 9.671919 3.084453 2.548615 4.038666 4.909774 5.143132 6.129741 2.550904 3.100712 6.673007 6.035288 5.187693 6.086069 0.000000 10.647010 11.217351 4.133257 10.335820 2.769583 5.071104 5.003121 2.177275 6.288731 5.074025 1.107769 7.386967 6.358243 2.166334 8.648032 6.587045 7.576767 7.937867 8.780614 8.931264 2.526829 3.108023 4.740265 5.569849 5.053762 6.041116 3.097449 2.545358 6.818171 6.132956 4.251773 5.310254 1.768113 0.000000 10.667788 10.109152 4.165767 9.855252 5.214372 2.764357 4.616716 5.712770 2.178127 5.926201 7.034882 1.107674 6.701345 7.831759 2.167047 7.683984 6.781237 8.608861 7.809312 8.658042 6.142134 5.159558 3.082253 2.548307 5.028544 4.009873 5.083281 6.051364 2.551310 3.100312 6.646495 5.883668 7.003941 7.742815 0.000000 11.687681 11.136914 4.130899 10.850684 5.010663 2.768755 5.065245 5.015749 2.176958 6.200356 6.320803 1.107937 7.260736 6.815128 2.166519 8.337982 7.441508 9.421800 8.634191 9.547236 6.039881 5.123575 2.525454 3.109580 5.660367 4.724263 4.177898 5.243728 3.096225 2.541849 6.757627 5.945046 6.418263 7.160898 1.768065 0.000000 13.160202 13.407915 5.182346 12.676244 4.227743 5.374520 6.560268 2.802938 6.341456 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8.622938 6.168511 5.241622 3.175751 2.538422 5.084445 3.968643 5.274237 6.273687 2.528889 3.101998 6.645986 5.806650 7.073210 7.861078 0.000000 11.782764 11.340373 4.190066 10.960630 5.038703 2.791460 5.119715 5.158848 2.180851 6.295853 6.392854 1.109478 7.378720 6.981323 2.180761 8.361763 7.678159 9.458561 8.854362 9.660915 6.068353 5.086244 2.582784 3.053343 5.718881 4.764880 4.312171 5.534102 3.093102 2.548248 6.841550 6.038393 6.349917 7.247153 1.775056 0.000000 13.267544 13.557229 5.250185 12.761326 4.275247 5.481338 6.602881 2.836577 6.313042 7.040019 2.197552 7.028258 8.517969 1.106333 8.098302 9.085791 9.532906 10.490320 10.884461 11.296012 4.809551 4.466165 4.627160 6.228060 6.936509 7.356408 2.607450 3.171286 7.192096 5.853526 6.533597 6.967664 2.547358 3.107323 7.653617 6.415822 0.000000 13.274815 13.818588 6.033783 12.912146 4.770479 6.570158 7.187205 3.536024 7.596317 7.445104 2.203554 8.466616 8.821912 1.105377 9.622659 9.157352 9.981991 10.528861 11.261297 11.487252 4.946032 4.892103 5.845341 7.218258 7.336514 8.102479 3.812302 3.831028 8.361184 7.209672 6.712929 7.536891 2.528063 2.527862 8.997678 7.944605 1.787218 0.000000 12.583211 12.887080 5.269830 12.085981 4.272175 5.925442 6.429569 2.837422 6.698207 6.465319 2.197810 7.711744 7.893791 1.106153 8.695642 8.439242 8.917204 9.827439 10.245523 10.633716 4.444919 4.785640 5.332582 6.777563 6.821218 7.298572 3.159087 2.628133 7.386741 6.121196 5.785645 6.342156 3.107779 2.546889 8.391387 7.310082 1.785317 1.787292 0.000000 10.791668 9.798965 5.263412 9.759667 6.618932 4.280572 5.503809 7.035289 2.840005 6.291452 8.516287 2.198310 6.921083 9.209767 1.106400 8.108274 6.621492 8.907691 7.565024 8.646499 7.373035 6.958045 4.808166 4.475066 6.294598 4.672280 6.479008 7.042760 2.614710 3.169902 7.187441 5.799959 8.706905 9.149619 2.547306 3.107636 8.829541 10.269209 9.269158 0.000000 12.340806 11.473820 6.036464 11.370437 7.187799 4.769021 6.579877 7.409520 3.536665 7.568609 8.764015 2.203816 8.363517 9.310281 1.105416 9.483021 8.234305 10.365936 9.225623 10.230699 8.105515 7.354950 4.936810 4.896208 7.277494 5.873871 6.634834 7.573431 3.816037 3.828280 8.350775 7.135894 8.817571 9.557691 2.529208 2.527221 8.741163 10.321959 9.491699 1.786784 0.000000 11.941271 11.038121 5.267939 10.918139 6.425064 4.268120 5.928917 6.441921 2.836947 6.653846 7.864328 2.197811 7.586436 8.287009 1.106193 8.830825 7.466600 9.811524 8.591424 9.684930 7.285926 6.838670 4.434662 4.786032 6.817628 5.366235 5.715933 6.385591 3.164019 2.623789 7.366290 6.029789 8.124438 8.621836 3.107784 2.547145 7.772318 9.352238 8.294157 1.785584 1.787129 0.000000 4.840959 5.774492 4.501264 4.658582 4.591647 5.716790 3.331297 5.863349 6.525924 2.757394 6.490801 7.856808 2.180107 7.872926 8.854797 1.096224 3.437380 2.166934 3.927325 3.419300 3.761066 4.927438 6.472843 5.690207 2.821888 3.942294 6.698729 5.854768 6.073030 6.872710 2.578874 3.785849 6.761966 5.938198 7.777083 8.427096 8.539991 8.455402 7.899832 8.568329 9.807574 9.162709 0.000000 5.775236 4.842249 4.641504 4.659488 5.775169 5.369315 3.590056 6.682442 5.034619 2.752853 7.992312 6.266454 2.177595 9.039216 6.522738 3.436415 1.095982 3.926578 2.168323 3.419647 5.563766 6.525352 6.372933 5.668333 4.256801 3.219661 7.069229 6.263385 4.097865 5.153527 3.685890 2.448383 8.527922 7.888585 6.443549 7.172850 9.364252 9.975932 8.782674 5.867364 7.535387 6.661390 4.342739 0.000000 2.430860 3.973877 6.727224 2.690152 7.035633 7.762399 5.352858 8.354623 8.350963 4.745529 9.013210 9.557423 3.467082 10.395869 10.378726 2.193046 3.923443 1.093208 3.448249 2.169089 6.271646 7.294928 8.650406 7.566592 4.844522 5.564760 9.137535 8.308823 7.665295 8.799636 4.863522 5.596668 9.243262 8.437079 9.327178 10.290270 11.061616 10.960535 10.393296 9.874173 11.282429 10.790856 2.525738 5.019402 0.000000 3.974152 2.430750 6.825064 2.690349 7.860230 7.515340 5.520859 8.949293 7.253165 4.744556 10.147322 8.308345 3.466817 11.304085 8.487306 3.923947 2.193396 3.448554 1.093167 2.169248 7.492153 8.457512 8.580398 7.555496 5.800590 5.084483 9.414619 8.602353 6.227180 7.540959 5.529884 4.797548 10.603054 9.905045 8.257108 9.298852 11.710077 12.170484 11.078342 7.660806 9.385587 8.777140 5.020096 2.527639 4.332233 0.000000 0.4073069 0.1125628 0.0920252 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= 235 235 235 236 236 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 12078 LenP2D= 37093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.68D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 235 235 235 236 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -883.410914405837 -883.523681396378 -0.112766990541 -883.481327770949 0.042353625429 -881.802692681473 1.678635089475 -881.802816031498 -0.000123350025 -877.454332575565 4.348483455933 -882.275921827539 -4.821589251974 -881.092597607733 1.183324219806 -883.922573611485 -2.829976003753 -883.920988736811 0.001584874674 -882.550934011199 1.370054725612 -883.939144555028 -1.388210543829 -883.963941537106 -0.024796982078 -883.968126686531 -0.004185149424 -883.968892428721 -0.000765742190 -883.968919812088 -0.000027383368 -883.968924722048 -0.000004909960 -883.968924992807 -0.000000270759 -883.968925014010 -0.000000021204 -883.968925017979 -0.000000003968 -883.968925018322 -0.000000000344 -883.968925018433 -0.000000000111 -883.968925018426 0.000000000007 -883.968925018468 -0.000000000042 -883.968925018 24 8.803513421415e+02 -5.022390703336e+03 1.775523702652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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. -2.41034438e+00 2.44555058e-01 1.31116406e-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 46 8 8 7 7 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 1 1 1 1 0.045735995 0.068000764 0.050221218 0.037893456 -0.079125237 -0.039467215 0.003445821 0.001919308 0.021477183 -0.067206643 0.009062748 -0.008767258 0.001649182 -0.005691870 -0.014169863 -0.000198997 0.004376175 -0.014156802 -0.009348243 -0.005311025 -0.009341003 0.003222203 0.003221806 0.001776256 -0.004643951 0.001493936 0.002495563 -0.003510863 0.002301816 -0.008782350 -0.001500774 0.000756635 0.000946827 0.000146099 -0.001355450 0.000979002 -0.007608040 0.005998564 -0.005683978 -0.003501057 0.004933254 -0.000269462 -0.002745236 -0.005501179 0.000518699 -0.002156417 0.001824922 0.001867947 -0.003162776 -0.002620277 -0.001187218 0.013198702 0.006771953 0.007625881 0.012101245 -0.010842103 -0.003111888 -0.011825485 0.001608190 -0.001527593 -0.002401693 -0.002500099 -0.000435119 -0.000844768 -0.001530414 0.004407754 0.005305787 -0.001701330 -0.000767247 0.002636595 -0.000151116 0.004278337 -0.000486969 0.002376355 0.003146395 -0.001597476 0.005651573 -0.001192329 -0.001148776 0.001296566 0.001739297 0.002371734 0.001172239 0.001461211 0.000403500 -0.001913597 0.001760439 -0.001735335 0.001394126 0.001805076 0.001651789 -0.001310544 0.003648415 0.000981473 -0.002517899 0.006253011 -0.000211910 -0.000616684 0.001213301 0.001307345 -0.000045696 -0.000698210 0.000883594 0.000221288 0.001032872 -0.000483666 0.001145645 -0.000620028 -0.004190462 -0.004955558 0.001861240 -0.003086977 0.006014292 0.000991571 0.002082117 -0.000466217 -0.006163162 0.006717860 -0.001211077 0.000670662 -0.003377656 -0.005587582 0.001807752 -0.001749420 0.001805628 -0.006073215 -0.002163596 0.003222076 0.000680136 -0.002146975 -0.001605154 -0.002204463 0.000593293 -0.001479363 -0.000890237 0.000706372 0.001469611 0.000842598 0.079125237 0.013709409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.987537812743 -883.987574749727 -0.000036936984 -883.987574711398 0.000000038329 -883.987574849451 -0.000000138053 -883.987574943214 -0.000000093763 -883.987575045062 -0.000000101848 -883.987575047534 -0.000000002471 -883.987575047560 -0.000000000026 -883.987575047574 -0.000000000015 -883.987575048 9 8.794868371828e+02 -4.984240350784e+03 1.757008125181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794918 -18.794907 -14.205792 -13.992564 -9.972577 -9.943531 -9.937011 -9.936699 -9.932322 -9.930998 -9.930843 -9.923187 -9.921654 -9.912324 -9.896177 -9.895489 -9.891867 -9.891769 -9.885185 -9.884730 -1.103515 -0.948001 -0.842601 -0.816057 -0.753099 -0.722500 -0.715431 -0.704859 -0.692875 -0.660035 -0.645774 -0.615812 -0.578111 -0.574656 -0.572570 -0.534400 -0.526448 -0.520739 -0.512284 -0.492764 -0.463293 -0.456433 -0.447205 -0.437266 -0.430774 -0.423143 -0.416053 -0.414832 -0.406010 -0.401639 -0.393046 -0.381146 -0.375335 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AuxInfo=1/0/N:14,15,11,12,8,9,16,17,18,19,10,5,6,7,13,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(19,20)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,19.1,20.1/rA:46O1O1NNCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s16;s17;s4s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000220549 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:14,15,11,12,8,9,16,17,18,19,10,5,6,7,13,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(19,20)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,19.1,20.1/rA:46O1O1NNCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s16;s17;s4s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25729.inp" -scrdir="/scratch/" chk=000220549-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 000220549 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 16 16 14 14 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000060 0.000015 0.030890 0.009510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.216703e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1463.7577990278 252 584 252 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 46 46 46 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 0 252.18339999999984 AuxInfo=1/0/N:14,15,11,12,8,9,16,17,18,19,10,5,6,7,13,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(19,20)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,19.1,20.1/rA:46O1O1NNCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s16;s17;s4s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281497 0.000000 8.628193 8.668400 0.000000 1.292937 1.292886 7.975508 0.000000 9.179014 9.524681 1.485868 8.688086 0.000000 9.513265 9.408094 1.486445 8.814439 2.491489 0.000000 7.174222 7.240803 1.475739 6.523596 2.483423 2.480442 0.000000 10.497284 10.752100 2.525691 9.960454 1.543568 3.209275 3.788879 0.000000 9.822094 9.351475 2.528526 8.958014 3.797196 1.543727 3.206816 4.249357 0.000000 6.526337 6.525728 2.519172 5.817048 3.230156 3.780359 1.561441 4.256426 4.214694 0.000000 11.293334 11.788903 3.899865 10.894319 2.573304 4.562298 5.012099 1.546190 5.725126 5.403117 0.000000 10.909471 10.356782 3.900809 10.041073 5.014485 2.571408 4.562564 5.371821 1.546076 5.696828 6.735853 0.000000 5.041844 5.041501 3.855891 4.302389 4.576969 4.951484 2.547667 5.723291 5.268198 1.515430 6.781512 6.639924 0.000000 12.648717 13.052319 5.096999 12.203410 3.951086 5.614848 6.316316 2.571739 6.559339 6.590447 1.543873 7.464213 8.021238 0.000000 11.488157 10.638806 5.100774 10.503957 6.319826 3.950438 5.624370 6.566828 2.572503 6.527954 7.987998 1.543991 7.354108 8.579747 0.000000 4.184257 4.804348 4.650414 3.777882 5.059276 5.784719 3.311285 6.323179 6.352284 2.554460 7.144529 7.672330 1.422365 8.483918 8.517522 0.000000 4.804386 4.184123 4.729553 3.777835 5.702546 5.596962 3.462627 6.766271 5.539131 2.553041 7.955931 6.802032 1.421414 9.115381 7.239597 2.443351 0.000000 2.777853 3.653558 5.963944 2.494522 6.434423 6.990761 4.556322 7.726117 7.454787 3.853087 8.530146 8.688457 2.466177 9.878738 9.436793 1.407258 2.830607 0.000000 3.653340 2.777183 6.027271 2.494128 6.957494 6.835420 4.669429 8.097137 6.768627 3.852760 9.227943 7.923007 2.466247 10.432178 8.289700 2.831142 1.407805 2.469031 0.000000 2.380333 2.380135 6.530790 1.480535 7.247985 7.429987 5.095244 8.494817 7.615263 4.336579 9.459946 8.780867 2.821856 10.753624 9.315600 2.424697 2.424530 1.412878 1.412590 0.000000 8.504629 9.009543 2.113556 8.094979 1.107484 3.406437 2.523798 2.164627 4.621582 2.835299 2.822959 5.942413 4.064958 4.245120 7.188320 4.354717 5.332428 5.740005 6.521199 6.669713 0.000000 9.478825 9.974457 2.162291 9.085058 1.119965 2.680581 2.997129 2.187898 4.184711 4.023488 2.764770 5.161227 5.207066 4.219343 6.599893 5.496301 6.366429 6.803565 7.531924 7.699241 1.780837 0.000000 10.505158 10.474755 2.108896 9.845602 2.520281 1.106205 3.390438 2.789090 2.164228 4.602744 4.005852 2.817187 5.885109 4.909824 4.237974 6.663227 6.611328 7.923586 7.880357 8.444283 3.599875 2.551771 0.000000 9.273634 9.268795 2.163501 8.648138 3.007758 1.119828 2.670696 3.993752 2.187972 4.181491 5.172992 2.766140 5.118314 6.347945 4.223119 5.774862 5.765800 6.873636 6.866848 7.339897 3.826086 2.828389 1.780453 0.000000 6.816575 7.198863 2.164020 6.344099 2.663563 3.035177 1.118436 4.166592 4.028440 2.195512 5.142623 5.220961 2.771837 6.580928 6.402147 3.034555 3.865576 4.223065 4.861725 4.985487 2.520228 2.821953 3.842132 2.872322 0.000000 7.091771 6.899133 2.109153 6.329458 3.395411 2.510413 1.105341 4.617635 2.804001 2.175506 5.937422 4.018224 2.755367 7.185743 4.941512 3.662669 3.244102 4.696185 4.375026 4.970034 3.600845 3.799563 3.587510 2.523335 1.781331 0.000000 11.201454 11.321462 2.753567 10.599939 2.184329 2.900388 4.195323 1.108813 3.795010 4.876085 2.177667 4.693309 6.357870 2.796163 5.874095 7.073034 7.274735 8.458471 8.630283 9.133494 3.085834 2.583740 2.178702 3.743214 4.661234 4.824393 0.000000 10.372675 10.497692 2.770522 9.765695 2.166541 3.648701 3.899365 1.107451 4.382202 3.989286 2.190499 5.642382 5.481922 2.813626 6.650356 6.212044 6.433296 7.612057 7.796094 8.289484 2.474959 3.093527 3.410586 4.578455 4.473072 4.715627 1.773205 0.000000 8.956343 8.348213 2.765704 8.031779 4.215443 2.187307 2.911367 4.890666 1.109437 3.767414 6.395045 2.177122 4.582745 7.324017 2.800359 5.734440 4.648451 6.721303 5.813083 6.734104 4.842054 4.674552 3.087540 2.583014 3.787804 2.210146 4.631480 4.904686 0.000000 10.296348 9.756037 2.768553 9.388794 3.901346 2.165882 3.640877 3.991353 1.107402 4.330778 5.499112 2.190099 5.520494 6.127693 2.810812 6.702279 5.771827 7.864333 7.080270 8.007271 4.702193 4.495082 2.475786 3.093153 4.595675 3.431114 3.491454 3.900849 1.774932 0.000000 6.868508 7.128817 2.767091 6.304713 2.942885 4.213444 2.184165 3.840716 4.877835 1.106590 4.761441 6.384691 2.164895 5.942811 7.312033 2.748715 3.385373 4.124099 4.578084 4.848539 2.237652 3.786914 4.841757 4.676398 2.540368 3.084068 4.661048 3.530443 4.622891 4.882905 0.000000 7.158881 6.846293 2.706580 6.309416 3.604688 3.826101 2.165560 4.316127 3.904459 1.104150 5.602085 5.418215 2.173362 6.600497 6.051719 3.448570 2.684515 4.625666 4.082430 4.853751 3.404388 4.542096 4.615776 4.440601 3.088823 2.501597 4.808819 3.833246 3.431221 3.790642 1.780322 0.000000 11.554705 12.153970 4.174355 11.220271 2.804679 4.614352 5.268222 2.181522 5.924074 5.906873 1.109525 6.769947 7.221885 2.181440 8.131311 7.476826 8.433166 8.828777 9.660968 9.815105 3.176921 2.532524 3.963756 5.021650 5.223040 6.147094 2.532582 3.102230 6.648189 5.868694 5.337337 6.230079 0.000000 10.766854 11.406132 4.198702 10.450447 2.799877 5.130961 5.050500 2.182206 6.330384 5.212780 1.109613 7.472936 6.478435 2.180911 8.722772 6.681185 7.734499 8.034804 8.939263 9.049671 2.595682 3.058168 4.763872 5.685173 5.069851 6.078050 3.094224 2.547444 6.856847 6.133843 4.396043 5.525757 1.775054 0.000000 10.620283 10.143001 4.180756 9.811422 5.278881 2.806904 4.620109 5.876020 2.181595 5.910154 7.172456 1.109391 6.693412 8.046607 2.181548 7.595914 6.860969 8.519848 7.865484 8.622937 6.168511 5.241622 3.175751 2.538421 5.084444 3.968643 5.274237 6.273687 2.528889 3.101998 6.645986 5.806649 7.073210 7.861077 0.000000 11.782764 11.340372 4.190066 10.960629 5.038703 2.791459 5.119714 5.158847 2.180850 6.295852 6.392855 1.109478 7.378721 6.981323 2.180761 8.361763 7.678159 9.458560 8.854362 9.660915 6.068352 5.086243 2.582783 3.053342 5.718880 4.764879 4.312171 5.534101 3.093102 2.548248 6.841550 6.038393 6.349916 7.247152 1.775056 0.000000 13.267544 13.557229 5.250185 12.761326 4.275247 5.481338 6.602882 2.836577 6.313041 7.040018 2.197552 7.028258 8.517969 1.106333 8.098302 9.085791 9.532906 10.490320 10.884461 11.296013 4.809551 4.466165 4.627160 6.228060 6.936508 7.356408 2.607450 3.171286 7.192096 5.853526 6.533597 6.967664 2.547358 3.107323 7.653617 6.415822 0.000000 13.274815 13.818588 6.033783 12.912146 4.770479 6.570157 7.187205 3.536025 7.596316 7.445104 2.203554 8.466616 8.821913 1.105376 9.622658 9.157352 9.981991 10.528861 11.261298 11.487253 4.946032 4.892103 5.845341 7.218258 7.336515 8.102479 3.812302 3.831028 8.361184 7.209671 6.712930 7.536891 2.528063 2.527862 8.997678 7.944605 1.787217 0.000000 12.583211 12.887080 5.269831 12.085980 4.272175 5.925442 6.429570 2.837423 6.698206 6.465319 2.197811 7.711744 7.893791 1.106153 8.695642 8.439242 8.917205 9.827439 10.245523 10.633716 4.444919 4.785640 5.332582 6.777564 6.821218 7.298572 3.159087 2.628133 7.386741 6.121196 5.785645 6.342157 3.107779 2.546890 8.391387 7.310082 1.785316 1.787291 0.000000 10.791668 9.798964 5.263412 9.759666 6.618933 4.280572 5.503809 7.035289 2.840005 6.291452 8.516288 2.198311 6.921084 9.209768 1.106401 8.108274 6.621492 8.907690 7.565024 8.646499 7.373036 6.958046 4.808166 4.475066 6.294597 4.672280 6.479009 7.042761 2.614710 3.169903 7.187441 5.799959 8.706905 9.149619 2.547306 3.107637 8.829541 10.269209 9.269158 0.000000 12.340806 11.473820 6.036465 11.370437 7.187799 4.769022 6.579878 7.409519 3.536665 7.568609 8.764015 2.203816 8.363518 9.310281 1.105416 9.483022 8.234306 10.365936 9.225624 10.230699 8.105516 7.354950 4.936809 4.896208 7.277494 5.873872 6.634835 7.573431 3.816037 3.828280 8.350776 7.135894 8.817571 9.557691 2.529209 2.527221 8.741163 10.321958 9.491699 1.786785 0.000000 11.941271 11.038121 5.267940 10.918138 6.425065 4.268121 5.928917 6.441921 2.836948 6.653845 7.864329 2.197810 7.586436 8.287010 1.106192 8.830825 7.466600 9.811524 8.591424 9.684930 7.285926 6.838670 4.434661 4.786032 6.817627 5.366235 5.715933 6.385591 3.164019 2.623790 7.366291 6.029788 8.124438 8.621836 3.107784 2.547145 7.772318 9.352238 8.294157 1.785584 1.787128 0.000000 4.840959 5.774492 4.501264 4.658582 4.591646 5.716789 3.331297 5.863349 6.525924 2.757394 6.490801 7.856807 2.180106 7.872926 8.854797 1.096224 3.437379 2.166933 3.927326 3.419301 3.761066 4.927438 6.472843 5.690207 2.821888 3.942294 6.698728 5.854768 6.073030 6.872710 2.578873 3.785849 6.761966 5.938198 7.777082 8.427095 8.539991 8.455402 7.899832 8.568328 9.807574 9.162708 0.000000 5.775236 4.842248 4.641504 4.659487 5.775169 5.369315 3.590056 6.682442 5.034620 2.752853 7.992312 6.266454 2.177595 9.039216 6.522739 3.436415 1.095982 3.926577 2.168323 3.419646 5.563767 6.525352 6.372934 5.668333 4.256801 3.219661 7.069229 6.263384 4.097865 5.153528 3.685889 2.448382 8.527922 7.888585 6.443549 7.172850 9.364252 9.975932 8.782674 5.867364 7.535387 6.661391 4.342738 0.000000 2.430860 3.973877 6.727224 2.690152 7.035632 7.762399 5.352858 8.354623 8.350963 4.745529 9.013210 9.557423 3.467082 10.395869 10.378727 2.193045 3.923443 1.093208 3.448249 2.169089 6.271646 7.294928 8.650407 7.566592 4.844522 5.564759 9.137534 8.308822 7.665295 8.799636 4.863521 5.596668 9.243262 8.437079 9.327178 10.290270 11.061616 10.960535 10.393296 9.874173 11.282429 10.790855 2.525738 5.019402 0.000000 3.974152 2.430750 6.825064 2.690349 7.860230 7.515340 5.520858 8.949293 7.253165 4.744556 10.147322 8.308344 3.466816 11.304085 8.487306 3.923947 2.193396 3.448555 1.093167 2.169248 7.492153 8.457513 8.580399 7.555496 5.800590 5.084483 9.414618 8.602353 6.227180 7.540959 5.529884 4.797547 10.603054 9.905045 8.257107 9.298851 11.710076 12.170484 11.078342 7.660805 9.385587 8.777139 5.020096 2.527639 4.332234 0.000000 C16H26N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:14,15,11,12,8,9,16,17,18,19,10,5,6,7,13,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(19,20)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,19.1,20.1/rA:46O1O1NNCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s16;s17;s4s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4073069 0.1125628 0.0920252 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= 14878 NPrTT= 74418 LenC2= 12078 LenP2D= 37093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.68D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 237 237 237 237 237 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -883.424795101309 -883.551759778979 -0.126964677670 -883.535582767591 0.016177011388 -881.860381047396 1.675201720195 -881.860646052035 -0.000265004639 -877.354623597792 4.506022454243 -882.548875801765 -5.194252203973 -876.531458278035 6.017417523730 -883.832938747464 -7.301480469428 -883.908581354155 -0.075642606692 -883.923649438804 -0.015068084649 -883.946626941593 -0.022977502789 -883.980837253623 -0.034210312030 -883.987081334332 -0.006244080709 -883.987553529412 -0.000472195080 -883.987598618611 -0.000045089199 -883.987601680092 -0.000003061481 -883.987602215859 -0.000000535768 -883.987602259976 -0.000000044116 -883.987602271623 -0.000000011647 -883.987602272264 -0.000000000641 -883.987602272345 -0.000000000081 -883.987602272324 0.000000000022 -883.987602272 23 8.794866916771e+02 -4.984240103840e+03 1.757008010863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212602 IEndB= 212602 NGot= 402653184 MDV= 402520979 LenX= 402520979 LenY= 402457034 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652468 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= 680000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.32D+03 2.89D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 5.27D+02 7.91D+00. 138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.07D+00 1.07D-01. 138 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 7.02D-04 4.13D-03. 69 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.18D-07 3.97D-05. 7 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.03D-11 6.61D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 5.07D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 630 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.796 8.217 193.512 -6.688 22.524 146.891 544.167 21.332 355.231 -22.096 91.450 285.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5090.600S Tue Dec 5 18:56:06 2017 -18.79492 -18.79491 -14.20579 -13.99257 -9.97258 -9.94353 -9.93701 -9.93670 -9.93233 -9.93100 -9.93084 -9.92319 -9.92165 -9.91233 -9.89618 -9.89549 -9.89187 -9.89177 -9.88519 -9.88473 -1.10351 -0.94800 -0.84260 -0.81606 -0.75310 -0.72250 -0.71543 -0.70486 -0.69288 -0.66004 -0.64577 -0.61581 -0.57811 -0.57466 -0.57257 -0.53440 -0.52645 -0.52074 -0.51228 -0.49276 -0.46329 -0.45643 -0.44721 -0.43727 -0.43077 -0.42314 -0.41605 -0.41483 -0.40601 -0.40164 -0.39305 -0.38115 -0.37534 -0.36427 -0.36256 -0.35704 -0.34333 -0.33958 -0.33506 -0.33083 -0.32701 -0.31788 -0.30918 -0.30608 -0.29665 -0.29438 -0.29030 -0.28576 -0.28075 -0.27892 -0.26483 -0.25316 -0.25210 -0.24763 -0.23329 -0.16578 -0.13347 -0.06379 -0.04519 0.05481 0.06729 0.07016 0.07627 0.07818 0.08495 0.09193 0.09232 0.09941 0.10126 0.10447 0.11825 0.12717 0.13138 0.13518 0.14130 0.14520 0.14674 0.15050 0.15229 0.15353 0.15740 0.15957 0.16172 0.16827 0.16998 0.17363 0.17433 0.17535 0.18292 0.18687 0.18936 0.19655 0.20254 0.20744 0.20918 0.21136 0.22409 0.22830 0.23370 0.23639 0.24477 0.24624 0.25969 0.27000 0.27150 0.27445 0.27775 0.28439 0.29158 0.29492 0.29977 0.30583 0.31462 0.31740 0.31905 0.32287 0.32655 0.32824 0.33457 0.33918 0.34052 0.34915 0.36305 0.36593 0.37473 0.37771 0.38392 0.38836 0.39875 0.40629 0.41221 0.41820 0.42093 0.42964 0.43709 0.44699 0.45678 0.45944 0.47298 0.47415 0.48406 0.48717 0.49344 0.51463 0.53402 0.54033 0.54921 0.55876 0.56775 0.57661 0.59044 0.60171 0.62428 0.64460 0.66370 0.67935 0.68244 0.68930 0.72005 0.72838 0.73918 0.79282 0.82516 0.83177 0.84479 0.84823 0.85986 0.88763 0.88903 0.89244 0.90648 0.91910 0.93216 0.94468 0.95872 0.96865 0.97523 0.99297 0.99756 1.00972 1.02535 1.02927 1.03394 1.04127 1.05782 1.07563 1.07926 1.08978 1.10056 1.10177 1.10250 1.12692 1.13765 1.16360 1.17481 1.17909 1.18842 1.20131 1.20767 1.22952 1.24994 1.29067 1.30559 1.34506 1.36584 1.39668 1.43188 1.47521 1.48363 1.54670 1.57022 1.74198 22.28531 22.48112 22.51173 22.51492 22.55112 22.56608 22.59204 22.60257 22.61976 22.64461 22.64593 22.65785 22.67505 22.67759 22.69616 22.75389 31.34783 31.55594 41.45351 41.55693 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 46 O O N N 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 H H H H -0.214508 -0.214269 -0.100494 0.026795 -0.355884 -0.368679 -0.382038 -0.355982 -0.353269 -0.580914 -0.340081 -0.339686 0.537397 -0.692863 -0.693187 -0.378323 -0.396066 -0.360993 -0.356483 0.366555 0.195660 0.188773 0.204992 0.187571 0.210156 0.222634 0.187710 0.207871 0.183267 0.208729 0.214000 0.234732 0.192274 0.191040 0.192754 0.192058 0.209997 0.216836 0.212410 0.209528 0.217216 0.212180 0.244990 0.247847 0.283733 0.284013 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 O O N N C C C C C C C C C C C C C C C C -0.214508 -0.214269 -0.100494 0.026795 0.028549 0.023885 0.050752 0.039599 0.038727 -0.132183 0.043232 0.045126 0.537397 -0.053619 -0.054263 -0.133332 -0.148219 -0.077260 -0.072471 0.366555 0.00000 -2.67475310e+00 -1.78229176e-01 -6.72991627e-03 3.25795626e+02 8.21660074e+00 1.93512273e+02 -6.68831795e+00 2.25241105e+01 1.46890788e+02 -3.6484 -0.0010 -0.0007 0.0002 3.8159 6.4838 14.3548 19.6441 31.5727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3164 19.2869 31.3431 36.6065 50.7260 55.2298 63.0687 68.8848 74.4165 105.8753 114.7158 138.5785 150.9045 174.6268 192.2218 212.8777 229.4959 232.3168 270.5949 277.5954 291.2564 342.9496 349.2038 359.7337 401.7769 409.5921 432.1882 479.0509 493.9779 507.3994 522.8587 628.1059 631.7853 671.5055 731.5168 732.6427 733.7033 764.7564 785.9856 791.9531 794.4922 817.4960 832.8506 850.4537 870.0713 898.4651 899.3611 928.1744 929.8732 984.3538 992.2887 994.2727 1004.3044 1009.0406 1025.6989 1031.0751 1070.0479 1074.5685 1081.8420 1091.4957 1093.2372 1107.5631 1112.4066 1120.8567 1154.1676 1178.9966 1192.2192 1212.4643 1217.1769 1221.4869 1234.9668 1241.1062 1265.9934 1271.2200 1278.2400 1286.3197 1286.7203 1288.5616 1298.5218 1304.2958 1305.4125 1345.5729 1346.7823 1361.3823 1362.0328 1369.4089 1377.1457 1390.2739 1391.1919 1402.1616 1418.1387 1463.2570 1465.5448 1470.1718 1471.2687 1472.0214 1477.5061 1477.5478 1478.7462 1480.5848 1481.7948 1483.4738 1488.9122 1490.6629 1593.2555 1607.0179 2851.9205 2856.9301 2870.4994 2962.9124 2963.2614 2972.8193 2974.1022 2974.4557 2977.4903 2999.7341 3003.4300 3005.6448 3009.7582 3021.6024 3035.5161 3044.2087 3046.8215 3070.5635 3071.1363 3071.5277 3073.4995 3073.6511 3134.8991 3138.7290 3180.5398 3183.0490 4.8087 4.8880 4.3825 3.5017 2.7045 3.6901 2.1176 6.4451 1.5430 2.5896 2.3742 4.8415 2.7868 2.3926 2.9538 4.6417 1.1392 1.1544 2.6811 3.3787 2.7899 3.8012 3.7260 3.2330 3.9195 2.9049 3.1858 3.0539 3.2294 6.5090 3.1962 6.8388 6.0007 4.6532 1.3484 1.1726 2.0530 5.8694 1.2250 1.2103 1.2009 5.1962 2.5218 1.2437 2.2159 1.7390 1.7431 1.2339 1.2558 1.3951 1.9892 1.5449 3.1812 3.2624 3.2183 2.3897 2.2601 2.3048 2.2092 2.0316 3.3155 1.7758 2.2845 1.5290 1.5305 1.3352 2.0507 1.5676 2.4550 4.7586 1.5002 1.4841 1.2548 1.3002 1.3675 1.1255 1.0902 1.1153 1.3015 1.2617 1.2892 1.5018 1.5210 3.5655 1.5826 1.4148 1.4089 1.2175 1.2265 8.6865 3.3231 1.0711 1.0730 1.0895 1.0706 1.1007 1.0446 1.0431 1.0738 2.3736 1.0721 1.0895 1.0882 1.0901 7.6606 6.3228 1.0709 1.0709 1.0709 1.0590 1.0590 1.0574 1.0384 1.0402 1.0594 1.0618 1.0939 1.0970 1.0916 1.0897 1.0879 1.1021 1.1006 1.1016 1.1009 1.1006 1.0995 1.0995 1.0904 1.0906 1.0942 1.0953 0.0004 0.0011 0.0025 0.0028 0.0041 0.0066 0.0050 0.0180 0.0050 0.0171 0.0184 0.0548 0.0374 0.0430 0.0643 0.1239 0.0354 0.0367 0.1157 0.1534 0.1394 0.2634 0.2677 0.2465 0.3728 0.2871 0.3506 0.4129 0.4643 0.9873 0.5148 1.5896 1.4112 1.2362 0.4251 0.3708 0.6512 2.0225 0.4459 0.4473 0.4466 2.0460 1.0306 0.5300 0.9883 0.8271 0.8307 0.6263 0.6398 0.7965 1.1540 0.8998 1.8905 1.9571 1.9949 1.4968 1.5247 1.5680 1.5234 1.4261 2.3347 1.2835 1.6656 1.1317 1.2013 1.0935 1.7173 1.3578 2.1430 4.1832 1.3481 1.3469 1.1849 1.2379 1.3164 1.0972 1.0635 1.0910 1.2930 1.2646 1.2944 1.6020 1.6254 3.8934 1.7298 1.5632 1.5743 1.3865 1.3986 10.0622 3.9376 1.3512 1.3578 1.3874 1.3654 1.4052 1.3435 1.3417 1.3834 3.0656 1.3869 1.4127 1.4214 1.4271 11.4574 9.6206 5.1317 5.1501 5.1990 5.4778 5.4789 5.5060 5.4114 5.4223 5.5338 5.6294 5.8140 5.8392 5.8261 5.8616 5.9060 6.0177 6.0197 6.1192 6.1179 6.1180 6.1194 6.1199 6.3138 6.3304 6.5215 6.5382 0.0530 0.7367 0.9027 0.1655 0.4465 0.9954 0.3764 0.1852 0.1184 0.0977 0.1364 1.1525 0.9381 1.4175 2.3138 1.7158 0.0448 0.0319 0.5514 3.7386 2.9705 2.0867 0.1326 0.8493 5.5780 0.0365 8.3140 5.0208 4.6306 1.5592 17.3328 0.3199 1.0613 28.6713 2.0613 10.7858 12.1864 12.8243 12.9300 0.8047 0.2061 2.4707 13.8966 0.0880 43.7006 14.5307 13.2418 12.2026 9.8953 10.0851 5.5942 2.3983 2.3191 35.3773 25.5031 3.7230 75.8252 29.9102 78.6339 30.9525 11.4330 3.4986 0.7658 32.1458 9.6596 107.3075 40.1885 22.8526 26.1130 410.4956 8.0889 6.0418 2.4082 6.2146 4.9107 0.6894 2.3487 1.2431 16.8997 38.0828 8.8569 0.9349 0.6067 81.0204 46.7475 10.3065 7.1044 7.5126 9.1511 2.7650 43.0709 1.0858 0.4026 1.9614 1.3873 2.0277 9.5041 13.1337 13.5130 9.1026 3.6021 9.7884 13.5152 11.7600 3.1976 102.1853 37.3177 77.6306 136.8112 21.4725 17.3906 42.1945 39.5207 42.9786 52.3058 24.9915 15.4144 7.3586 8.5377 8.3062 10.6766 52.4999 67.3264 33.8382 69.3190 99.6591 53.1403 54.3452 12.7778 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