Gaussian 09 GINC-KIMIK2070 CBGUSER 000178798 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.2529999999999 0 1 AuxInfo=1/0/N:20,9,18,19,7,8,13,11,16,17,14,5,6,12,15,4,10,3,2,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,3.3,4.3,9.3,10.3,15.3,17.3,19.1/rA:45SO1NCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;;s3s11;s11;s13;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s12;s12;s3;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30247.inp" -scrdir="/scratch/" chk=000178798.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178798 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 4 10 10 10 12 38 5 6 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 12 13 32 33 36 37 14 34 35 15 39 40 16 17 18 41 19 42 20 43 20 44 45 1.8316 1.7581 1.2241 1.377 1.4447 1.0155 1.5337 1.5338 1.0963 1.5296 1.0983 1.0969 1.5294 1.0949 1.0989 1.5256 1.0963 1.0961 1.5257 1.0952 1.0961 1.0958 1.0971 1.5252 1.5316 1.0971 1.0965 1.0955 1.0951 1.5307 1.0968 1.0973 1.5073 1.0976 1.0978 1.3871 1.3871 1.3948 1.0863 1.3948 1.0857 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 4 10 10 12 1 1 1 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 1 1 2 12 12 12 13 13 32 3 3 3 11 11 36 11 11 11 14 14 34 13 13 13 15 15 39 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 12 38 38 5 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 2 3 3 13 32 33 32 33 33 11 36 37 36 37 37 14 34 35 34 35 35 15 39 40 39 40 40 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 19 45 45 99.9749 123.5842 118.152 118.263 110.7616 110.9984 106.4709 111.34 108.2676 108.8237 113.507 108.2004 110.9465 108.0402 109.8453 105.9657 113.4909 112.5699 107.6656 109.8983 107.6026 105.1193 111.6881 110.1219 109.372 109.5499 109.4242 106.5478 111.6723 109.3309 110.1787 109.1842 109.7074 106.6314 111.8701 109.6809 109.3226 109.655 109.3336 106.8472 123.6834 109.4144 126.9023 112.6182 109.4165 108.8472 109.2739 109.4434 107.0877 112.4201 108.8455 107.2928 109.6074 110.5323 108.0152 111.1537 110.0428 109.522 109.3069 109.9824 106.7325 111.7123 110.1033 110.0784 109.6058 109.4314 105.7327 119.4272 119.4436 121.1292 119.4372 121.1135 119.4492 119.4283 121.092 119.4794 120.0004 120.0117 119.9879 120.0057 119.9902 120.0041 119.9992 120.0034 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 10 10 10 4 4 12 12 38 38 10 10 10 38 38 38 1 1 1 6 6 6 21 21 21 1 1 1 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 13 13 13 32 32 32 33 33 33 12 12 12 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 13 13 39 39 40 40 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 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 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 5 6 21 2 3 1 2 1 2 11 36 37 11 36 37 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 3 36 37 3 36 37 3 36 37 14 34 35 14 34 35 14 34 35 15 39 40 15 39 40 15 39 40 16 17 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 45 -177.8354 57.945 -60.3416 60.0328 -119.9986 -179.9558 0.0115 0.3637 -179.6691 -90.0041 31.6235 148.2721 89.6762 -148.6963 -32.0476 -73.8436 166.2552 50.4129 50.1807 -69.7205 174.4373 169.7684 49.8672 -65.9751 73.6666 -51.9626 -167.355 -50.2236 -175.8528 68.7548 -169.4804 64.8904 -50.502 -52.6681 69.2863 -173.9473 67.3241 -170.7216 -53.9552 -177.5191 -55.5648 61.2016 52.7468 173.6863 -69.4371 179.7876 -59.2729 57.6036 -66.2677 54.6718 171.5484 54.2072 176.111 -67.0432 -68.0758 53.828 170.6738 175.4562 -62.64 54.2057 -54.2498 -176.1684 66.9943 -175.2747 62.8067 -54.0306 68.2045 -53.7142 -170.5514 -60.953 177.8546 58.908 60.7829 -60.4095 -179.3561 177.496 56.3036 -62.643 179.4472 58.2132 -58.8197 57.6305 -63.6035 179.3636 -59.3411 179.4248 62.3919 -178.6654 59.3055 -56.8757 -57.0012 -179.0302 64.7886 59.8703 -62.1588 -178.34 -89.9776 89.9884 32.337 -147.6969 147.8604 -32.1736 179.9782 0.0974 0.0127 -179.868 -179.9808 0.2509 -0.0153 -179.7836 -0.0057 -179.971 179.8771 -0.0882 0.0109 -179.961 179.7829 -0.1889 0.0015 -179.998 179.9668 -0.0327 -0.0041 179.9954 179.9678 -0.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 270 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= 15225 NPrTT= 75185 LenC2= 13358 LenP2D= 41273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.01D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00243 0.00361 0.00367 0.00442 0.00525 0.00584 0.00659 0.00925 0.01452 0.01492 0.01615 0.01947 0.01963 0.02156 0.02157 0.02157 0.02159 0.02178 0.02208 0.02213 0.02236 0.02441 0.03496 0.03552 0.03680 0.03909 0.03985 0.04141 0.04190 0.04282 0.04778 0.04832 0.04850 0.04877 0.04884 0.05472 0.05521 0.05562 0.05675 0.06050 0.06171 0.07431 0.07739 0.08089 0.08154 0.08165 0.08249 0.08285 0.08344 0.08512 0.08801 0.09276 0.09714 0.09818 0.12086 0.12185 0.12346 0.12390 0.12825 0.12991 0.14409 0.15883 0.15955 0.15997 0.16000 0.16000 0.16007 0.16404 0.17871 0.19515 0.21479 0.21828 0.21997 0.22001 0.22014 0.22095 0.22213 0.23259 0.23555 0.24868 0.25362 0.25789 0.26851 0.28077 0.28403 0.29174 0.29337 0.29377 0.29683 0.29783 0.30045 0.31754 0.32139 0.33781 0.33857 0.33926 0.33953 0.33988 0.33997 0.34019 0.34044 0.34061 0.34078 0.34110 0.34128 0.34162 0.34169 0.34216 0.34225 0.34274 0.34409 0.35227 0.35255 0.35261 0.35269 0.35358 0.36133 0.36959 0.39246 0.42320 0.42975 0.45128 0.46428 0.46858 0.47575 0.48551 0.51127 0.93978 RFO step: Lambda=-3.59774985D-08. 1 2 3 0.00178536 0.00000160 0.00000000 0.00000091 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.63472 3.56380 2.37942 2.59917 2.79306 1.93005 2.91660 2.91606 2.09088 2.92336 2.10029 2.08829 2.92388 2.08842 2.10010 2.92604 2.09632 2.09211 2.92616 2.09208 2.09644 2.09251 2.09822 2.92346 2.91638 2.09245 2.09667 2.08615 2.09109 2.93705 2.09393 2.09706 2.87590 2.09343 2.09385 2.68144 2.68258 2.67148 2.07409 2.67011 2.07414 2.67227 2.07147 2.67324 2.07138 2.07084 1.71272 2.12645 2.07090 2.08462 1.91952 1.91578 1.78188 1.95173 1.94243 1.94530 1.96062 1.87165 1.91977 1.90462 1.93532 1.86838 1.96000 1.92043 1.87244 1.93545 1.90302 1.86907 1.94494 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0.00002 -0.00001 -0.00006 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00005 -0.00001 -0.00002 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00009 -0.00002 -0.00008 -0.00005 -0.00002 0.00013 0.00006 -0.00004 -0.00008 -0.00009 0.00010 0.00001 -0.00007 0.00003 0.00003 0.00006 -0.00015 -0.00004 -0.00006 0.00013 0.00006 -0.00006 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00007 -0.00002 0.00007 -0.00004 0.00005 -0.00006 0.00007 -0.00005 0.00002 0.00003 0.00000 -0.00002 -0.00004 0.00006 0.00006 0.00002 0.00000 -0.00007 -0.00001 0.00001 0.00003 -0.00013 0.00009 0.00002 0.00002 -0.00003 0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00005 -0.00001 -0.00001 0.00010 -0.00010 0.00000 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-0.00002 0.00003 -0.00013 -0.00004 0.00000 0.00010 0.00003 0.00004 -0.00003 -0.00002 0.00002 0.00003 -0.00008 -0.00007 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 3.63466 3.56380 2.37940 2.59920 2.79304 1.93005 2.91659 2.91602 2.09090 2.92341 2.10028 2.08827 2.92385 2.08842 2.10007 2.92606 2.09631 2.09210 2.92618 2.09207 2.09644 2.09252 2.09821 2.92347 2.91641 2.09246 2.09668 2.08614 2.09111 2.93702 2.09393 2.09706 2.87594 2.09340 2.09387 2.68141 2.68260 2.67151 2.07409 2.67008 2.07414 2.67225 2.07147 2.67326 2.07138 2.07084 1.71271 2.12654 2.07088 2.08454 1.91947 1.91576 1.78201 1.95179 1.94238 1.94521 1.96053 1.87174 1.91978 1.90455 1.93534 1.86841 1.96006 1.92029 1.87240 1.93539 1.90315 1.86913 1.94489 1.90076 1.91679 1.91077 1.92474 1.86396 1.94245 1.91739 1.90161 1.92531 1.91097 1.86430 1.94455 1.92220 1.90504 1.92281 1.90381 1.86347 2.16178 1.94316 2.17823 1.98318 1.89657 1.88309 1.92157 1.91323 1.86195 1.98066 1.87427 1.87990 1.91393 1.92444 1.88777 1.96616 1.91565 1.91899 1.89724 1.90092 1.86179 1.96137 1.89756 1.89168 1.92203 1.92377 1.86453 2.11105 2.10652 2.06496 2.11141 2.08231 2.08945 2.11129 2.08257 2.08931 2.09650 2.09266 2.09402 2.09675 2.09264 2.09379 2.08545 2.09886 2.09886 -2.01138 2.11738 0.05218 -0.03306 3.10364 3.10550 -0.04104 0.01756 -3.12899 -1.51728 0.60088 2.63047 1.57026 -2.59477 -0.56518 -1.21414 2.97661 0.95057 0.91907 -1.17337 3.08378 3.10729 1.01485 -1.01118 1.21276 -0.95205 -2.97957 -0.92257 -3.08738 1.16829 -3.10923 1.00914 -1.01837 -0.93852 1.17109 -3.07658 1.13474 -3.03883 -1.00331 -3.09456 -0.98495 1.05056 0.94456 3.08212 -1.16432 3.10096 -1.04467 0.99208 -1.12830 1.00926 3.04601 0.95698 3.09614 -1.14656 -1.14677 0.99239 3.03288 3.09046 -1.05357 0.98692 -0.95938 -3.09818 1.14488 -3.09237 1.05202 -0.98810 1.14399 -0.99481 -3.03492 -1.08647 3.10091 1.02409 1.05912 -1.03668 -3.11350 3.07159 0.97579 -1.10103 -3.12445 1.04210 -1.00074 1.02693 -1.08971 -3.13255 -1.01618 -3.13281 1.10753 -3.13128 1.01967 -1.00093 -1.00419 -3.13643 1.12615 1.01798 -1.11426 -3.13486 -1.63535 1.46654 0.48296 -2.69833 2.53581 -0.64548 3.10021 -0.04714 -0.00260 3.13323 -3.10060 0.04703 0.00232 -3.13323 0.00042 3.13692 -3.13538 0.00112 0.00014 -3.13674 3.13567 -0.00121 0.00209 3.13843 -3.13441 0.00193 -0.00236 -3.13870 3.13451 -0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.008067 0.001785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.721402e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 4 10 10 10 12 38 5 6 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 12 13 32 33 36 37 14 34 35 15 39 40 16 17 18 41 19 42 20 43 20 44 45 1.9234 1.8859 1.2591 1.3754 1.478 1.0213 1.5434 1.5431 1.1064 1.547 1.1114 1.1051 1.5473 1.1051 1.1113 1.5484 1.1093 1.1071 1.5485 1.1071 1.1094 1.1073 1.1103 1.547 1.5433 1.1073 1.1095 1.1039 1.1066 1.5542 1.1081 1.1097 1.5219 1.1078 1.108 1.419 1.4196 1.4137 1.0976 1.413 1.0976 1.4141 1.0962 1.4146 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 4 10 10 12 1 1 1 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 1 1 2 12 12 12 13 13 32 3 3 3 11 11 36 11 11 11 14 14 34 13 13 13 15 15 39 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 12 38 38 5 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 2 3 3 13 32 33 32 33 33 11 36 37 36 37 37 14 34 35 34 35 35 15 39 40 39 40 40 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 19 45 45 98.1315 121.8366 118.6538 119.4398 109.9806 109.766 102.0942 111.8258 111.2929 111.4573 112.3354 107.2375 109.9946 109.1267 110.8854 107.0505 112.2999 110.0326 107.2827 110.8931 109.0351 107.0897 111.4371 108.9039 109.8237 109.479 110.2776 106.7976 111.293 109.8626 108.9554 110.3085 109.4931 106.8137 111.4177 110.1301 109.154 110.168 109.0786 106.769 123.862 111.3371 124.8003 113.6247 108.6641 107.8931 110.1019 109.6203 106.6812 113.4818 107.3952 107.7052 109.659 110.2609 108.1628 112.6525 109.7616 109.949 108.7037 108.9148 106.6716 112.3766 108.7197 108.3855 110.1274 110.2246 106.8302 120.9484 120.7002 118.3133 120.9751 119.308 119.7161 120.9681 119.3217 119.7094 120.1205 119.901 119.9778 120.135 119.8989 119.9655 119.4878 120.2554 120.2561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 10 10 10 4 4 12 12 38 38 10 10 10 38 38 38 1 1 1 6 6 6 21 21 21 1 1 1 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 13 13 13 32 32 32 33 33 33 12 12 12 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 13 13 39 39 40 40 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 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 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 5 6 21 2 3 1 2 1 2 11 36 37 11 36 37 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 3 36 37 3 36 37 3 36 37 14 34 35 14 34 35 14 34 35 15 39 40 15 39 40 15 39 40 16 17 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 -115.2449 121.3181 2.989 -1.9111 177.8015 177.9311 -2.3596 0.9864 -179.3042 -86.8185 34.546 150.836 90.1027 -148.5328 -32.2428 -69.5667 170.5412 54.4635 52.6578 -67.2342 176.6881 178.039 58.147 -57.9307 69.4792 -54.5639 -170.7334 -52.8681 -176.9112 66.9194 -178.1586 57.7984 -58.3711 -53.7612 67.1114 -176.2629 65.0268 -174.1006 -57.4748 -177.2952 -56.4226 60.2031 54.1291 176.5994 -66.7038 177.6925 -59.8371 56.8596 -64.6331 57.8373 174.534 54.8175 177.3802 -65.7087 -65.718 56.8446 173.7558 177.0578 -60.3795 56.5316 -54.9667 -177.5076 65.6038 -177.1796 60.2795 -56.6091 65.5501 -56.9908 -173.8794 -62.2776 177.6344 58.6405 60.6582 -59.4297 -178.4237 175.9632 55.8752 -63.1187 -179.0357 59.6886 -57.3568 58.8213 -62.4544 -179.4998 -58.2421 -179.5178 63.4368 -179.444 58.3868 -57.3847 -57.5678 -179.737 64.4916 58.2926 -63.8766 -179.648 -93.5121 84.2054 27.8556 -154.4269 145.4785 -36.804 177.6229 -2.7105 -0.1478 179.5188 -177.6434 2.697 0.1331 -179.5265 0.0227 179.7302 -179.6425 0.065 0.0068 -179.7235 179.6651 -0.0652 0.1198 179.8184 -179.5875 0.1111 -0.1344 -179.833 179.5958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.2529999999999 AuxInfo=1/0/N:20,9,18,19,7,8,13,11,16,17,14,5,6,12,15,4,10,3,2,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,3.3,4.3,9.3,10.3,15.3,17.3,19.1/rA:45SO1NCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;;s3s11;s11;s13;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s12;s12;s3;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.641261 0.000000 2.568309 2.327810 0.000000 1.831625 3.168879 3.701311 0.000000 2.774621 4.619044 5.020969 1.533666 0.000000 2.778632 3.561005 3.648913 1.533797 2.533120 0.000000 3.371197 5.579658 5.361616 2.561891 1.529625 2.956757 0.000000 3.373580 4.742237 4.107104 2.561555 2.956741 1.529373 2.527712 0.000000 3.980708 5.804550 5.344486 2.981128 2.528219 2.527900 1.525578 1.525729 0.000000 1.758062 1.224099 1.376983 2.749762 4.147119 3.103241 4.837733 3.980437 5.053184 0.000000 4.763318 3.597565 2.468605 5.247208 6.672867 4.529885 6.960677 4.948517 6.449536 3.328258 0.000000 3.976103 2.919805 1.444699 4.943942 6.348697 4.660905 6.705190 5.138837 6.514779 2.486780 1.525164 0.000000 5.039776 4.615064 3.008661 5.409102 6.648830 4.435075 6.605321 4.374940 5.858944 4.030708 1.531554 2.543321 0.000000 6.217876 5.651038 4.411269 6.218478 7.401880 4.981132 7.321353 4.866939 6.323161 5.240147 2.526009 3.894994 1.530702 0.000000 6.890510 6.805912 5.351924 6.811378 7.774430 5.477499 7.406340 4.947610 6.230678 6.224322 3.869832 5.057124 2.514392 1.507315 0.000000 7.936217 7.884756 6.217799 8.038163 8.977292 6.766403 8.506672 6.134159 7.350868 7.251178 4.678884 5.774277 3.327340 2.500105 1.387098 0.000000 6.771088 7.027342 5.729764 6.408231 7.162778 4.981857 6.661492 4.236379 5.334593 6.403833 4.661999 5.754616 3.327641 2.500299 1.387081 2.416062 0.000000 8.780095 9.023884 7.287432 8.815331 9.579813 7.519177 8.914610 6.656574 7.675303 8.304722 5.982813 6.994052 4.549935 3.781906 2.402374 1.394843 2.789835 0.000000 7.743053 8.285223 6.875742 7.359645 7.904921 5.964345 7.175209 4.962830 5.773561 7.576159 5.969572 6.977800 4.550100 3.781950 2.402238 2.789631 1.394829 2.415932 0.000000 8.693460 9.201561 7.577217 8.513930 9.095151 7.171704 8.308502 6.149104 6.968532 8.448555 6.531921 7.522664 5.051535 4.281256 2.773941 2.415861 2.416084 1.394747 1.394943 0.000000 2.386475 2.851679 4.071583 1.096264 2.146614 2.153924 3.480287 3.484476 3.923515 2.879144 5.468976 5.170657 5.884874 6.635940 7.394445 8.662257 7.060275 9.530598 8.102225 9.281101 0.000000 3.724758 5.164240 5.824923 2.147217 1.098273 2.832807 2.141603 3.375240 2.807259 4.884619 7.230823 7.066834 7.219420 7.795534 8.154829 9.420852 7.438723 10.000289 8.160233 9.430024 2.387880 0.000000 2.894414 4.845906 5.394483 2.181315 1.096900 3.489080 2.163826 3.953156 3.475143 4.422328 7.295805 6.769838 7.389671 8.267648 8.699746 9.866734 8.157733 10.492153 8.904098 10.052438 2.532804 1.752748 0.000000 2.937633 2.974615 2.995396 2.200069 3.500632 1.094858 3.963747 2.162752 3.473915 2.609235 3.502765 3.776174 3.565184 4.128508 4.853056 6.145720 4.595910 7.052781 5.752796 6.885107 2.556190 3.838909 4.347794 0.000000 3.726045 4.189878 4.622574 2.140833 2.817006 1.098929 3.357811 2.136151 2.791678 3.984266 5.189913 5.507381 5.116865 5.392403 5.855934 7.205769 5.223015 7.918268 6.169001 7.467702 2.392444 2.673888 3.823519 1.741839 0.000000 3.046935 5.533586 4.993946 2.890716 2.166888 3.397809 1.096296 2.834635 2.156055 4.627475 6.811575 6.381361 6.429115 7.317599 7.391297 8.383628 6.771662 8.788387 7.266857 8.276319 3.891211 3.052943 2.473363 4.241316 4.060032 0.000000 4.342901 6.575436 6.439740 3.494910 2.157220 3.938170 1.096143 3.469249 2.154335 5.879320 8.050998 7.795511 7.658822 8.319005 8.311975 9.391752 7.467664 9.697702 7.849081 8.985987 4.279449 2.424211 2.497766 4.987153 4.153831 1.757247 0.000000 4.346983 5.347807 4.621973 3.493332 3.935493 2.155807 3.466304 1.095246 2.150732 4.665753 4.922553 5.418487 4.144352 4.303902 4.198227 5.418513 3.313527 5.871879 4.012318 5.277192 4.283924 4.169514 4.977333 2.483735 2.420875 3.829271 4.282504 0.000000 3.051889 4.623550 3.497423 2.892259 3.400321 2.167229 2.837929 1.096087 2.158039 3.651158 4.554880 4.568149 3.888113 4.638931 4.702125 5.752769 4.190369 6.291975 4.904525 5.921943 3.896629 4.076507 4.224961 2.486413 3.050286 2.707137 3.833979 1.757315 0.000000 4.699210 6.655545 5.878065 3.975210 3.473103 3.472628 2.157383 2.157187 1.095839 5.790337 6.925644 7.011420 6.127436 6.552818 6.221172 7.206108 5.248445 7.345518 5.438376 6.540744 4.969423 3.802603 4.298557 4.298063 3.788519 2.447033 2.501344 2.498174 2.448423 0.000000 4.734418 6.288978 6.111782 3.386440 2.822329 2.821762 2.153714 2.153988 1.097053 5.704177 7.002515 7.213620 6.449012 6.711352 6.605568 7.789684 5.587102 8.082453 5.988642 7.274567 4.124609 2.657365 3.815613 3.803914 2.639481 3.055612 2.442343 2.437415 3.056934 1.761031 0.000000 4.598723 3.150294 2.731869 4.748860 6.217429 3.971180 6.666922 4.648127 6.139979 3.142483 1.097132 2.154611 2.158390 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11.967842 13.032614 4.365148 2.497960 2.539214 5.038871 4.208611 1.779352 0.000000 4.329457 6.162825 6.842460 3.519253 3.992772 2.187146 3.519374 1.107079 2.193925 5.838783 8.488498 8.170435 8.563888 9.262390 9.657357 10.950119 8.920574 11.518461 9.604013 10.903097 4.367488 4.218582 5.039648 2.537861 2.499672 3.856686 4.361575 0.000000 2.934699 5.304699 5.495571 2.858357 3.404343 2.177127 2.845039 1.109388 2.185162 4.677905 7.383847 6.913497 7.375434 8.260881 8.623112 9.828025 7.982230 10.393259 8.663537 9.863406 3.865192 4.079959 4.231341 2.506078 3.090678 2.683872 3.856262 1.779577 0.000000 4.679357 6.915223 7.379866 4.003453 3.517065 3.516150 2.191756 2.192301 1.107311 6.446594 9.524058 8.815964 9.675904 10.668562 11.084485 12.258368 10.472831 12.815990 11.115442 12.285246 5.056346 3.845001 4.363951 4.364444 3.838729 2.504506 2.538269 2.538719 2.506329 0.000000 4.755985 6.361656 7.381969 3.398224 2.841106 2.836673 2.181406 2.180485 1.110328 6.220101 9.371384 8.706076 9.760188 10.696428 11.310532 12.570305 10.789966 13.275569 11.599008 12.827982 4.237438 2.666841 3.851883 3.846450 2.656072 3.095973 2.500116 2.499960 3.095596 1.780003 0.000000 4.717505 3.068516 2.783185 5.560943 6.845905 6.167114 7.883053 7.298038 8.324347 3.132294 1.107276 2.171575 2.186872 2.820805 4.232353 5.306060 4.831172 6.597458 6.220290 6.990816 4.955733 7.404506 6.745612 5.522454 6.764617 7.641032 8.820945 7.916516 7.001955 9.156952 8.850308 0.000000 5.946093 4.274989 3.455843 6.990598 8.118911 7.775115 9.152459 8.845568 9.769159 4.257825 1.109513 2.163111 2.182355 2.809618 4.227790 4.879021 5.257046 6.259897 6.558973 6.991069 6.385613 8.729736 7.825969 7.209049 8.404357 8.805322 10.018316 9.536781 8.467033 10.567821 10.348949 1.778306 0.000000 4.475368 4.385094 2.783262 5.954228 7.213874 6.382022 7.808924 7.042978 8.151660 3.653141 2.183088 2.836428 1.108058 2.178968 2.773513 3.830848 3.094064 4.840597 4.279264 5.029517 5.808119 8.032113 7.189625 5.700442 7.271529 7.268899 8.801690 7.620274 6.392945 8.736244 8.924189 2.539448 3.099281 0.000000 5.746726 5.294606 3.445677 7.300289 8.422231 7.941949 9.078456 8.630292 9.614259 4.646542 2.186739 2.821898 1.109718 2.182950 2.783189 3.228773 3.736973 4.381731 4.769167 5.040908 7.061801 9.259779 8.201040 7.343729 8.813595 8.473049 9.990216 9.287825 7.964046 10.196699 10.404787 3.104826 2.543594 1.778986 0.000000 4.436613 2.563150 2.092567 5.340669 6.170905 6.481588 7.294315 7.556537 8.170384 2.620387 2.181993 1.103943 3.528896 4.756190 6.054247 6.842705 6.772480 8.110649 8.050808 8.652582 4.717782 6.778671 5.678660 6.239944 7.075383 7.000074 8.024118 8.427716 7.283145 9.010970 8.713171 2.497481 2.463431 3.845995 3.817211 0.000000 4.762719 3.862143 2.098525 6.168758 6.975148 7.245761 7.819070 8.058092 8.703899 3.328643 2.191667 1.106559 2.836365 4.276936 5.286818 5.831106 6.085965 6.987956 7.202126 7.605118 5.814110 7.774819 6.472797 6.961377 8.029319 7.281776 8.564693 8.934027 7.547482 9.388438 9.421815 3.094285 2.521757 3.185046 2.620118 1.790179 0.000000 2.692602 3.225126 1.021336 4.443533 5.306403 5.368698 5.866537 5.919063 6.609634 2.069333 3.090387 2.170622 3.195112 4.677526 5.377864 6.231953 5.618162 7.153381 6.623759 7.330969 4.456269 6.255555 5.025372 5.139169 6.312124 5.222421 6.713797 6.791318 5.281581 7.193072 7.441375 3.491907 4.041217 2.661483 3.337118 2.972482 2.383834 0.000000 7.250747 6.162093 5.108811 8.422197 9.744974 8.832708 10.581736 9.743865 10.917977 5.943784 2.798817 4.239809 2.178983 1.107795 2.168764 2.693722 3.430398 4.091868 4.610950 4.879233 7.971924 10.402883 9.657019 8.029522 9.528420 10.162071 11.562741 10.230345 9.238680 11.606560 11.560381 3.141936 2.573772 3.087919 2.526557 4.885186 4.444955 5.345047 0.000000 6.282856 5.388489 4.677987 7.277020 8.711940 7.453850 9.506536 8.364501 9.647897 5.193557 2.785694 4.238864 2.174773 1.108017 2.170169 3.404128 2.730143 4.592946 4.116333 4.881560 6.875316 9.316518 8.803593 6.553742 8.115092 9.174461 10.543994 8.739625 7.919522 10.340968 10.240522 2.572631 3.114287 2.521869 3.088419 4.895490 4.790669 4.943990 1.779240 0.000000 8.648053 8.124705 6.542313 10.117271 11.372068 10.499759 11.984240 11.155034 12.320722 7.621855 4.705017 5.809513 3.545971 2.761399 2.177792 1.097562 3.432812 2.177483 3.917403 3.442602 9.853963 12.166702 11.256259 9.711584 11.331290 11.383047 12.954659 11.623200 10.459277 12.850231 13.100081 5.330261 4.547398 4.197013 3.158974 6.649237 5.606598 6.424588 2.474016 3.718170 0.000000 6.299309 6.498093 5.478317 7.454610 8.887757 7.277493 9.297159 7.767025 9.166603 5.938240 4.575742 5.634095 3.395058 2.757060 2.178503 3.432830 1.097586 3.917635 2.176775 3.442623 7.411840 9.598468 9.172791 6.318761 8.080125 8.846362 10.381811 7.953690 7.130014 9.634777 9.875640 4.453774 5.244398 2.919926 4.035376 6.519832 6.069839 5.321461 3.762586 2.541717 4.341113 0.000000 10.033211 10.058605 8.302403 11.614450 12.859535 11.811277 13.227902 12.205959 13.416721 9.376102 6.882618 7.861137 5.484925 4.736383 3.454509 2.178331 3.916224 1.096176 3.438317 2.179530 11.537495 13.726301 12.836574 10.994472 12.718815 12.525835 14.212273 12.556068 11.383587 13.777733 14.276976 7.458356 6.922490 5.753944 5.051256 8.819496 7.595537 7.943426 4.788101 5.536685 2.504201 5.013782 0.000000 8.093838 8.794930 7.491201 9.383133 10.722294 9.063487 10.849825 9.208443 10.590027 8.065107 6.794158 7.731726 5.387921 4.733155 3.454386 3.915967 2.177611 3.438105 1.096126 2.179821 9.533511 11.508104 11.052382 8.149679 9.928409 10.272093 11.910928 9.258847 8.423374 10.836827 11.386518 6.857932 7.398922 4.899317 5.641211 8.721656 7.943606 7.079594 5.564532 4.824277 5.013500 2.503312 4.346305 0.000000 9.805243 10.345150 8.701662 11.308637 12.583476 11.206732 12.733762 11.369604 12.660654 9.567359 7.715401 8.657976 6.198446 5.470646 3.949449 3.444616 3.444468 2.182234 2.182705 1.095843 11.409567 13.445848 12.754081 10.346859 12.124764 12.040366 13.752874 11.535265 10.509301 12.886677 13.527051 8.068058 8.069339 6.032831 6.044355 9.689503 8.582746 8.223554 5.955570 5.957927 4.348517 4.348337 2.513973 2.514271 0.000000 0.5294339 0.0989123 0.0878213 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= 253 253 253 253 253 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 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= 15225 NPrTT= 75185 LenC2= 12152 LenP2D= 36723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.14D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1189.21211316899 -1189.15303668552 0.059076483464 -1189.51324814432 -0.360211458797 -1189.18033138095 0.332916763370 -1189.65342783767 -0.473096456715 -1189.69524710910 -0.041819271430 -1189.69641055894 -0.001163449845 -1189.69655636280 -0.000145803856 -1189.69658825933 -0.000031896530 -1189.69659119216 -0.000002932835 -1189.69685362203 -0.000262429865 -1189.69685961802 -0.000005995987 -1189.69685848259 0.000001135430 -1189.69685978260 -0.000001300012 -1189.69685983165 -0.000000049058 -1189.69685983301 -0.000000001359 -1189.69685983317 -0.000000000153 -1189.69685983313 0.000000000036 -1189.69685983 18 1.185836044419e+03 -6.167580000362e+03 2.101712013920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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. 1.17138461e+00 5.15641989e-01 -3.65766891e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028227599 0.031126028 -0.049412288 -0.010994073 -0.029623467 0.042245132 -0.004601711 -0.001784524 -0.002906036 -0.000126515 0.008277111 0.024825505 -0.002869615 0.001595487 -0.003959322 0.003363177 0.005516871 0.004046191 -0.001346414 0.001921726 -0.003241677 0.002623106 -0.000787790 -0.000180685 0.002427871 0.002732414 -0.002187327 0.029808258 -0.002686711 -0.020464667 0.002921810 0.002960508 -0.000876610 0.000544683 -0.011442520 0.001746063 -0.002964656 -0.005673042 0.004412846 0.003979573 0.002365478 0.001458337 -0.016537871 -0.023908212 0.014281182 0.012448036 -0.002825215 -0.008813501 -0.002761252 0.014926856 0.001498164 0.010435034 -0.003279360 -0.007378763 -0.003757010 0.012413225 0.001951128 0.008145028 0.010302277 -0.004509933 -0.002930119 -0.004781178 0.003211888 -0.000221510 0.000981765 0.007807029 -0.005637977 -0.003224066 -0.002181027 0.000184005 -0.008669343 -0.000086244 -0.002492039 0.003351294 0.007346942 0.000337945 -0.003796393 -0.006688788 -0.004209483 0.005932307 -0.001390676 0.007742628 0.000032357 0.003157492 0.000509015 -0.003811187 -0.007147110 0.004232943 0.004972777 -0.003945994 -0.000495967 0.004422543 0.007268720 -0.003725793 0.000639500 0.005584746 0.003823042 -0.006371593 0.002145852 -0.003267086 0.006062761 -0.001104881 0.004534279 -0.001566119 -0.006273161 -0.004319210 -0.004389288 0.001665404 0.004513766 -0.004820922 -0.005297231 -0.000630725 0.005554015 -0.001433821 0.002270061 -0.006815078 -0.000157946 -0.005609324 0.001265836 0.004389050 0.000208107 -0.007187733 0.000403907 -0.006308907 -0.000433204 0.004431086 0.005969904 -0.001147210 -0.003391808 -0.001153699 0.006736155 0.001186903 0.004166284 0.004934863 -0.002034073 0.049412288 0.009754103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1189.72498835675 -1189.72502821305 -0.000039856296 -1189.72502813358 0.000000079468 -1189.72502831819 -0.000000184612 -1189.72502838278 -0.000000064595 -1189.72502838903 -0.000000006244 -1189.72502838915 -0.000000000123 -1189.72502838920 -0.000000000048 -1189.72502838922 -0.000000000023 -1189.72502839 9 1.184383942971e+03 -5.923604260411e+03 1.980870910251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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 O O O O O O O O O O O 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74106 1.22733 0.97807 1.00783 1.07101 0.86844 1.80044 1.79317 1.80151 0.21110 0.21181 0.21102 0.71798 0.62912 0.73054 0.69939 0.50832 0.73752 1.13253 0.85918 0.97470 0.85427 1.13716 1.17855 1.06133 0.38176 0.36201 0.29306 1.15915 0.83120 0.82457 0.68924 1.06763 0.99113 1.05330 0.29168 0.16227 0.25818 1.17446 0.81402 0.71662 0.76343 0.80089 0.93898 0.82376 0.09016 0.14954 0.14639 1.17431 0.81423 0.72405 0.61885 0.85933 0.89584 0.89860 0.09674 0.12511 0.17164 1.17431 0.81423 0.72376 0.62124 0.92465 0.85182 0.87764 0.22693 0.02564 0.14130 1.17430 0.81428 0.72297 0.62279 0.91884 0.84991 0.88570 0.19822 0.04892 0.15282 1.17430 0.81427 0.72300 0.62324 0.87904 0.87837 0.89679 0.11875 0.12670 0.15523 1.17431 0.81428 0.72322 0.62364 0.87231 0.88731 0.89129 0.11636 0.13840 0.14382 1.17460 0.81429 0.78899 0.37020 0.80030 0.85716 0.81269 0.13376 0.14137 0.10906 1.17430 0.81423 0.72574 0.61330 0.85920 0.90697 0.89185 0.04730 0.16805 0.14912 1.17433 0.81424 0.73216 0.64447 0.91802 0.77670 0.93240 0.14071 0.09668 0.18761 1.17432 0.81423 0.72606 0.61243 0.85592 0.91036 0.88277 0.06264 0.19190 0.15082 1.17426 0.81416 0.72098 0.69724 0.86809 0.91260 0.89307 0.09136 0.21254 0.17361 1.17443 0.81397 0.75739 0.39649 0.87079 0.90561 0.79375 -0.08279 -0.21464 0.08280 1.17440 0.81405 0.75180 0.55178 0.87700 0.92781 0.80499 0.09192 0.22260 0.20467 1.17439 0.81405 0.75166 0.55167 0.88734 0.91043 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-0.002420 -0.350070 -0.417314 -0.381449 -0.557921 0.502190 -0.421021 -0.407495 -0.226862 -0.229596 -0.244068 0.329263 0.197896 0.227165 0.225443 0.198134 0.210300 0.199626 0.199699 0.209619 0.203011 0.188241 0.232176 0.201307 0.221133 0.202706 0.255609 0.213513 0.320768 0.203688 0.209662 0.230488 0.233336 0.222932 0.223608 0.227092 0.00000 4.04058344e-01 -2.94179131e-02 -5.04664130e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0270 -0.0748 -1.2827 1.6449 -127.8660 -119.9041 -129.3151 -7.5356 -4.0269 7.0493 -2.1710 5.7910 -3.6200 -7.5356 -4.0269 7.0493 -29.5396 -52.4031 7.9686 18.1956 26.4914 -30.5536 -12.4106 -10.1415 -3.8651 -2.8651 -11974.6536 -3386.1760 -599.9381 1687.4255 -220.7855 1670.5761 -83.6070 175.8915 -95.1641 -2522.8674 -2219.3791 -678.4611 55.4952 46.0899 559.4289 0 -1189.7250284 3.338E-9 1.511E-5 -1.6140523,4.3054309,-2.6913786,-5.6025282,-2.9938892,5.2410058 C01 [X(C17H25N1O1S1)] 0.4040583 -0.0294179 -0.5046641 @ 0.000020281 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AuxInfo=1/0/N:20,9,18,19,7,8,13,11,16,17,14,5,6,12,15,4,10,3,2,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,3.3,4.3,9.3,10.3,15.3,17.3,19.1/rA:45SO1NCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;;s3s11;s11;s13;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s12;s12;s3;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000178798 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H25NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2529999999999 0 1 AuxInfo=1/0/N:20,9,18,19,7,8,13,11,16,17,14,5,6,12,15,4,10,3,2,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,3.3,4.3,9.3,10.3,15.3,17.3,19.1/rA:45SO1NCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;;s3s11;s11;s13;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s12;s12;s3;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31200.inp" -scrdir="/scratch/" chk=000178798-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 000178798 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000307 0.000075 0.068459 0.025847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.914069e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1568.6243920579 258 592 258 79 79 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 0 266.2529999999999 AuxInfo=1/0/N:20,9,18,19,7,8,13,11,16,17,14,5,6,12,15,4,10,3,2,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,3.3,4.3,9.3,10.3,15.3,17.3,19.1/rA:45SO1NCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;;s3s11;s11;s13;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s12;s12;s3;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.790731 0.000000 2.708492 2.335381 0.000000 1.923411 2.985989 4.148384 0.000000 2.847863 4.008159 5.087479 1.543396 0.000000 2.843972 4.075619 5.166013 1.543114 2.556206 0.000000 3.359298 5.277092 5.901126 2.567080 1.546974 2.988291 0.000000 3.352795 5.326863 5.965627 2.566545 2.989597 1.547252 2.558573 0.000000 3.972422 5.960688 6.665864 2.994909 2.557642 2.555732 1.548393 1.548460 0.000000 1.885881 1.259137 1.375424 2.877881 3.909500 3.970857 4.898528 4.944997 5.616648 0.000000 4.922281 3.543916 2.529826 6.053962 7.231068 6.791403 8.188433 7.799341 8.753496 3.338708 0.000000 4.140497 2.882613 1.478021 5.370279 6.311608 6.390559 7.265435 7.330973 8.056192 2.494204 1.547029 0.000000 5.244240 4.616141 3.104906 6.635033 7.873807 7.171598 8.603155 7.961137 9.033273 4.084432 1.543284 2.586229 0.000000 6.443480 5.682933 4.542300 7.665711 9.022450 7.982089 9.764327 8.807518 10.022647 5.329778 2.577776 3.969806 1.554221 0.000000 7.145887 6.877471 5.498087 8.504034 9.860807 8.672216 10.413054 9.290368 10.562056 6.343143 3.931791 5.142009 2.555889 1.521860 0.000000 8.268649 8.007741 6.430141 9.738325 11.034938 9.985629 11.555487 10.552976 11.777396 7.432420 4.801895 5.923598 3.441639 2.559407 1.418956 0.000000 6.975829 7.125405 5.845270 8.280658 9.670312 8.219193 10.071107 8.681947 10.032966 6.513440 4.731274 5.827743 3.355156 2.556784 1.419558 2.437068 0.000000 9.110518 9.164712 7.490665 10.640941 11.922564 10.782477 12.298946 11.191909 12.436574 8.490662 6.108134 7.136573 4.662205 3.861867 2.465106 1.413687 2.820070 0.000000 7.952152 8.402129 6.993283 9.321389 10.668252 9.165901 10.912055 9.443057 10.794337 7.696433 6.052054 7.056518 4.598052 3.859496 2.464911 2.819863 1.412959 2.443398 0.000000 8.971599 9.344109 7.743057 10.455797 11.757524 10.414911 12.003803 10.686640 11.984159 8.611572 6.645783 7.639273 5.141947 4.374845 2.853609 2.450424 2.450418 1.414103 1.414618 0.000000 2.411539 2.205448 3.919361 1.106448 2.201487 2.203309 3.532049 3.533064 4.007280 2.547112 5.543350 4.917700 6.335774 7.317037 8.314461 9.558133 8.227231 10.569426 9.379330 10.492782 0.000000 3.818459 4.483881 5.923797 2.152670 1.111429 2.826157 2.180624 3.395370 2.835093 4.655485 7.895857 7.041844 8.643577 9.716468 10.622990 11.840737 10.431837 12.768398 11.470031 12.601236 2.491601 0.000000 2.968579 3.816998 4.775244 2.183949 1.105074 3.510777 2.198456 3.993380 3.521408 3.713839 7.009220 5.910415 7.753831 9.012536 9.916778 11.013178 9.868963 11.950385 10.901747 11.902423 2.530004 1.782336 0.000000 2.964974 3.936583 4.918344 2.184240 3.511303 1.105143 3.994226 2.198851 3.520336 3.824239 6.218112 6.054216 6.495357 7.154048 7.806100 9.156500 7.301291 9.943103 8.261156 9.545838 2.532034 3.827059 4.344775 0.000000 3.816160 4.549896 5.996178 2.152948 2.824008 1.111324 3.388444 2.179598 2.827960 4.711536 7.485583 7.118301 7.990775 8.729347 9.495041 10.839187 9.058655 11.677257 10.041378 11.317929 2.495943 2.639047 3.826307 1.782758 0.000000 2.945493 5.255267 5.424914 2.861572 2.176164 3.406909 1.109322 2.846199 2.184873 4.629371 7.815983 6.843421 8.098936 9.323424 9.879452 10.949190 9.543460 11.633625 10.317704 11.343431 3.866951 3.090607 2.502077 4.237700 4.077216 0.000000 4.338342 6.088897 6.746736 3.519224 2.186412 3.989972 1.107095 3.519106 2.193483 5.771576 9.091810 8.070191 9.564339 10.774539 11.444922 12.558057 11.135498 13.305194 11.967842 13.032614 4.365148 2.497960 2.539214 5.038871 4.208611 1.779351 0.000000 4.329458 6.162825 6.842461 3.519254 3.992773 2.187146 3.519375 1.107080 2.193925 5.838783 8.488498 8.170436 8.563888 9.262390 9.657358 10.950119 8.920575 11.518462 9.604014 10.903097 4.367489 4.218583 5.039648 2.537861 2.499673 3.856686 4.361576 0.000000 2.934699 5.304700 5.495571 2.858357 3.404344 2.177127 2.845038 1.109388 2.185162 4.677905 7.383847 6.913497 7.375434 8.260882 8.623112 9.828026 7.982231 10.393260 8.663538 9.863407 3.865193 4.079959 4.231340 2.506079 3.090679 2.683872 3.856262 1.779577 0.000000 4.679358 6.915223 7.379866 4.003454 3.517065 3.516150 2.191756 2.192301 1.107311 6.446594 9.524058 8.815965 9.675903 10.668562 11.084485 12.258369 10.472832 12.815991 11.115442 12.285247 5.056347 3.845002 4.363951 4.364444 3.838730 2.504506 2.538269 2.538719 2.506329 0.000000 4.755985 6.361655 7.381970 3.398225 2.841107 2.836673 2.181407 2.180485 1.110328 6.220101 9.371384 8.706076 9.760187 10.696428 11.310532 12.570305 10.789966 13.275569 11.599008 12.827982 4.237438 2.666841 3.851883 3.846449 2.656071 3.095974 2.500117 2.499960 3.095596 1.780003 0.000000 4.717505 3.068517 2.783185 5.560943 6.845906 6.167114 7.883053 7.298038 8.324348 3.132294 1.107276 2.171576 2.186871 2.820805 4.232353 5.306060 4.831172 6.597457 6.220290 6.990815 4.955733 7.404507 6.745612 5.522454 6.764617 7.641032 8.820945 7.916517 7.001956 9.156952 8.850308 0.000000 5.946092 4.274989 3.455843 6.990597 8.118911 7.775115 9.152458 8.845568 9.769159 4.257825 1.109513 2.163111 2.182355 2.809618 4.227790 4.879021 5.257046 6.259897 6.558972 6.991069 6.385612 8.729737 7.825969 7.209049 8.404357 8.805322 10.018315 9.536781 8.467034 10.567821 10.348949 1.778306 0.000000 4.475368 4.385095 2.783261 5.954227 7.213874 6.382022 7.808924 7.042977 8.151660 3.653141 2.183088 2.836429 1.108057 2.178968 2.773513 3.830848 3.094064 4.840597 4.279264 5.029517 5.808119 8.032114 7.189625 5.700443 7.271529 7.268899 8.801689 7.620274 6.392946 8.736244 8.924188 2.539448 3.099281 0.000000 5.746726 5.294606 3.445676 7.300289 8.422231 7.941949 9.078456 8.630292 9.614259 4.646542 2.186739 2.821897 1.109718 2.182950 2.783189 3.228774 3.736973 4.381731 4.769168 5.040909 7.061801 9.259780 8.201039 7.343730 8.813595 8.473049 9.990215 9.287826 7.964046 10.196699 10.404787 3.104826 2.543594 1.778987 0.000000 4.436612 2.563149 2.092567 5.340668 6.170905 6.481588 7.294314 7.556536 8.170383 2.620387 2.181993 1.103943 3.528896 4.756190 6.054247 6.842705 6.772479 8.110649 8.050808 8.652581 4.717782 6.778671 5.678660 6.239945 7.075382 7.000074 8.024118 8.427716 7.283145 9.010970 8.713171 2.497481 2.463431 3.845995 3.817210 0.000000 4.762719 3.862143 2.098524 6.168757 6.975148 7.245761 7.819070 8.058092 8.703900 3.328643 2.191667 1.106559 2.836364 4.276936 5.286817 5.831106 6.085965 6.987956 7.202126 7.605118 5.814110 7.774819 6.472797 6.961377 8.029318 7.281776 8.564693 8.934028 7.547482 9.388439 9.421815 3.094285 2.521756 3.185046 2.620118 1.790179 0.000000 2.692601 3.225125 1.021336 4.443532 5.306403 5.368697 5.866537 5.919062 6.609634 2.069333 3.090386 2.170621 3.195111 4.677525 5.377864 6.231954 5.618162 7.153381 6.623759 7.330969 4.456269 6.255556 5.025371 5.139170 6.312124 5.222421 6.713796 6.791318 5.281581 7.193072 7.441374 3.491907 4.041217 2.661484 3.337118 2.972481 2.383835 0.000000 7.250747 6.162094 5.108811 8.422197 9.744975 8.832709 10.581737 9.743866 10.917978 5.943784 2.798818 4.239810 2.178985 1.107795 2.168764 2.693723 3.430398 4.091868 4.610950 4.879233 7.971925 10.402884 9.657019 8.029523 9.528421 10.162071 11.562741 10.230346 9.238681 11.606561 11.560382 3.141936 2.573773 3.087920 2.526558 4.885187 4.444955 5.345047 0.000000 6.282855 5.388489 4.677986 7.277019 8.711940 7.453849 9.506535 8.364501 9.647897 5.193557 2.785694 4.238864 2.174773 1.108018 2.170170 3.404129 2.730143 4.592947 4.116333 4.881560 6.875315 9.316518 8.803592 6.553742 8.115092 9.174460 10.543994 8.739625 7.919522 10.340968 10.240521 2.572630 3.114287 2.521868 3.088419 4.895490 4.790668 4.943990 1.779241 0.000000 8.648053 8.124705 6.542312 10.117271 11.372068 10.499758 11.984240 11.155034 12.320722 7.621855 4.705017 5.809513 3.545971 2.761399 2.177792 1.097563 3.432812 2.177483 3.917403 3.442602 9.853962 12.166703 11.256258 9.711585 11.331290 11.383047 12.954659 11.623200 10.459278 12.850231 13.100081 5.330261 4.547398 4.197013 3.158974 6.649236 5.606598 6.424588 2.474016 3.718170 0.000000 6.299308 6.498093 5.478317 7.454609 8.887756 7.277493 9.297159 7.767024 9.166603 5.938240 4.575742 5.634094 3.395057 2.757060 2.178503 3.432831 1.097587 3.917635 2.176775 3.442623 7.411839 9.598468 9.172791 6.318761 8.080125 8.846361 10.381810 7.953690 7.130014 9.634777 9.875639 4.453773 5.244398 2.919926 4.035377 6.519832 6.069838 5.321460 3.762587 2.541717 4.341113 0.000000 10.033211 10.058605 8.302402 11.614450 12.859535 11.811277 13.227902 12.205959 13.416722 9.376102 6.882618 7.861137 5.484925 4.736383 3.454509 2.178330 3.916223 1.096176 3.438317 2.179531 11.537495 13.726302 12.836574 10.994472 12.718815 12.525835 14.212272 12.556069 11.383588 13.777733 14.276976 7.458355 6.922490 5.753944 5.051257 8.819496 7.595537 7.943426 4.788101 5.536685 2.504202 5.013783 0.000000 8.093838 8.794930 7.491200 9.383133 10.722294 9.063487 10.849825 9.208443 10.590027 8.065107 6.794158 7.731726 5.387920 4.733154 3.454386 3.915966 2.177611 3.438105 1.096125 2.179821 9.533511 11.508105 11.052382 8.149679 9.928409 10.272094 11.910928 9.258847 8.423375 10.836827 11.386518 6.857932 7.398922 4.899316 5.641211 8.721655 7.943605 7.079594 5.564532 4.824277 5.013500 2.503312 4.346305 0.000000 9.805243 10.345150 8.701662 11.308636 12.583476 11.206732 12.733762 11.369604 12.660654 9.567359 7.715401 8.657976 6.198446 5.470646 3.949450 3.444615 3.444468 2.182234 2.182706 1.095843 11.409567 13.445848 12.754081 10.346860 12.124764 12.040366 13.752874 11.535266 10.509301 12.886678 13.527051 8.068058 8.069339 6.032831 6.044355 9.689503 8.582746 8.223555 5.955570 5.957927 4.348518 4.348338 2.513973 2.514271 0.000000 C17H25NOS 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 0 266.2529999999999 AuxInfo=1/0/N:20,9,18,19,7,8,13,11,16,17,14,5,6,12,15,4,10,3,2,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,3.3,4.3,9.3,10.3,15.3,17.3,19.1/rA:45SO1NCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;;s3s11;s11;s13;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s12;s12;s3;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5294340 0.0989123 0.0878213 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= 15225 NPrTT= 75185 LenC2= 12152 LenP2D= 36723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.14D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1189.25607486775 -1189.00887234749 0.247202520254 -1189.48902061194 -0.480148264447 -1189.37221098632 0.116809625620 -1189.68268281811 -0.310471831791 -1189.72285375774 -0.040170939625 -1189.72421841061 -0.001364652871 -1189.72472299841 -0.000504587805 -1189.72473068268 -0.000007684265 -1189.72500931477 -0.000278632089 -1189.72501077735 -0.000001462582 -1189.72501121719 -0.000000439841 -1189.72501306594 -0.000001848753 -1189.72501321927 -0.000000153329 -1189.72501322695 -0.000000007674 -1189.72501322726 -0.000000000317 -1189.72501322730 -0.000000000034 -1189.72501323 17 1.184384184796e+03 -5.923604808654e+03 1.980871218573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221860 IEndB= 221860 NGot= 402653184 MDV= 402514787 LenX= 402514787 LenY= 402447782 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= 402652472 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= 1.41D-14 1.00D-09 XBig12= 3.10D+02 6.14D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.04D+02 2.45D+00. 135 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.79D-01 5.81D-02. 135 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 7.67D-05 6.82D-04. 69 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 7.26D-09 8.67D-06. 3 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 3.84D-13 7.05D-08. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.76D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 615 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.161 -14.712 214.873 -26.168 -5.363 154.451 377.324 -26.666 386.931 -77.849 -34.047 295.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4297.300S 2017-09-13T04:32:17.000+02:00 -88.07608 -18.74826 -14.03404 -10.01655 -9.94046 -9.92452 -9.91271 -9.90476 -9.90454 -9.90337 -9.90235 -9.90180 -9.90004 -9.89892 -9.89860 -9.89131 -9.89066 -9.88572 -9.88564 -9.88511 -7.67747 -5.70028 -5.69560 -5.68756 -0.95919 -0.85322 -0.77574 -0.75633 -0.72964 -0.69984 -0.68594 -0.67115 -0.66454 -0.65338 -0.62895 -0.58764 -0.55282 -0.54330 -0.54245 -0.53037 -0.52577 -0.51516 -0.48253 -0.45681 -0.45018 -0.43055 -0.42093 -0.40984 -0.40817 -0.39563 -0.39312 -0.38701 -0.38449 -0.37593 -0.37220 -0.36974 -0.36063 -0.34951 -0.34594 -0.33432 -0.33002 -0.32847 -0.32750 -0.31914 -0.30941 -0.30232 -0.29831 -0.29449 -0.28809 -0.28686 -0.28507 -0.26427 -0.25916 -0.25286 -0.22585 -0.22353 -0.21765 -0.21484 -0.19857 -0.03598 -0.03413 -0.01710 -0.00234 0.02049 0.05981 0.08774 0.08827 0.09443 0.09744 0.10690 0.10876 0.11191 0.11623 0.12285 0.12567 0.12912 0.13286 0.13534 0.13944 0.14329 0.14943 0.15334 0.15843 0.16304 0.17131 0.17528 0.17727 0.17820 0.18893 0.19067 0.19180 0.19367 0.20186 0.20646 0.20840 0.21372 0.21813 0.21902 0.22221 0.22510 0.23344 0.23602 0.24159 0.25824 0.26081 0.26704 0.26770 0.27955 0.29015 0.29644 0.30113 0.30321 0.30706 0.30837 0.31347 0.31909 0.32362 0.33076 0.33209 0.34514 0.34914 0.35071 0.35647 0.36570 0.37009 0.37290 0.37941 0.38534 0.39141 0.39913 0.40170 0.40646 0.40821 0.42665 0.43098 0.43655 0.44435 0.44723 0.45572 0.46080 0.47248 0.47336 0.48056 0.48666 0.49444 0.49533 0.50246 0.51305 0.52052 0.54454 0.56251 0.56519 0.57303 0.60489 0.61323 0.63123 0.63619 0.64806 0.65968 0.66293 0.67218 0.68555 0.70660 0.72670 0.74374 0.75608 0.76197 0.77444 0.79183 0.81996 0.84987 0.85892 0.88387 0.89327 0.90733 0.91217 0.92069 0.92869 0.93921 0.96171 0.96948 0.98198 0.99729 1.01362 1.01847 1.02761 1.05057 1.06440 1.07988 1.09231 1.09954 1.10974 1.11301 1.11620 1.12672 1.14710 1.15546 1.15855 1.16405 1.17107 1.21000 1.21606 1.22591 1.24815 1.27677 1.30339 1.32801 1.34453 1.40264 1.41710 1.42661 1.46240 1.50281 1.68961 5.17190 5.17385 5.28923 7.46374 22.32516 22.38046 22.46748 22.50080 22.54593 22.55537 22.59565 22.59956 22.60547 22.64510 22.66867 22.67212 22.67453 22.67627 22.67657 22.67980 22.77903 31.47396 41.53994 191.71217 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 S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.054291 -0.234623 -0.328304 -0.417992 -0.378640 -0.381701 -0.388930 -0.389746 -0.384734 -0.002367 -0.349925 -0.417344 -0.381486 -0.558069 0.502388 -0.421099 -0.407512 -0.226818 -0.229643 -0.244088 0.329213 0.197867 0.227153 0.225465 0.198165 0.210312 0.199653 0.199713 0.209619 0.202988 0.188201 0.232148 0.201280 0.221133 0.202711 0.255574 0.213538 0.320763 0.203710 0.209686 0.230498 0.233309 0.222916 0.223627 0.227100 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 S O N C C C C C C C C C C C C C C C C C 0.054291 -0.234623 -0.007541 -0.088779 0.046380 0.041929 0.021035 0.019586 0.006455 -0.002367 0.083502 0.051769 0.042357 -0.144673 0.502388 -0.190601 -0.174202 -0.003902 -0.006016 -0.016988 0.00000 4.07617454e-01 7.96963029e-02 -4.96156275e-01 2.55161354e+02 -1.47124848e+01 2.14873384e+02 -2.61681509e+01 -5.36335967e+00 1.54450930e+02 -15.8127 -11.4775 0.0018 0.0018 0.0020 3.4295 7.4703 11.3693 14.8048 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 -13.4670 3.4627 11.2289 23.9134 38.9458 55.5717 63.2169 88.6002 94.1863 126.5713 149.1414 182.8216 193.9465 225.8490 251.6528 282.6404 306.2571 330.1547 333.2511 363.9941 398.7159 402.6948 432.8116 438.0943 464.8387 473.0347 514.7710 533.5596 548.3190 577.5549 617.9117 628.1463 674.8929 705.1320 739.0646 752.4755 762.1442 780.8541 801.8612 803.7494 823.7657 851.0222 853.2154 865.9623 874.2203 897.0160 919.7637 923.8036 923.9164 975.1225 989.6760 993.2013 1004.0033 1022.2649 1028.7759 1041.4462 1050.3517 1051.2081 1069.8305 1086.7723 1090.7139 1102.6439 1106.4360 1115.4785 1152.1067 1154.5125 1171.4088 1181.1280 1185.8495 1216.6137 1220.9680 1237.2318 1259.0318 1261.0704 1265.3629 1269.6512 1286.9860 1291.8521 1306.4945 1326.6522 1329.5237 1330.5944 1339.0292 1342.3812 1348.0544 1354.2204 1357.8674 1364.4460 1382.3090 1440.0979 1448.7108 1449.9192 1456.8487 1461.0059 1465.5528 1467.7820 1468.7608 1476.6360 1480.3643 1483.4240 1485.1949 1592.7306 1614.3517 1647.6138 2959.4427 2963.6100 2963.9544 2964.6320 2972.3267 2972.8284 2974.6699 2980.0575 3001.6933 3011.4957 3016.0689 3027.2713 3031.8653 3034.4810 3040.2745 3047.4004 3051.8814 3052.5413 3075.3353 3112.7783 3113.2389 3130.0742 3141.8484 3160.8898 3553.5981 3.6301 3.7206 4.9632 4.9991 4.0408 7.8699 4.8239 2.5242 3.3908 2.6289 4.2950 2.7499 4.2704 3.1284 3.3634 2.9510 3.0431 2.1078 2.3468 2.2038 2.6217 2.8170 9.1557 3.2251 2.5305 2.5138 2.0935 2.7692 1.6836 4.5126 6.3528 6.6356 2.6878 1.7577 1.7246 1.5380 2.1185 1.4719 3.3331 3.4444 1.7327 1.4131 1.2524 2.5173 2.5502 2.0003 2.1060 1.5894 1.3715 1.3876 6.2886 1.3134 2.5702 3.3380 2.4910 1.8214 1.6761 1.5161 2.4201 2.5948 1.5733 1.5525 1.7830 1.0751 1.4016 1.7103 1.0520 2.5508 1.1198 2.4052 1.2694 1.3303 1.2979 1.2353 1.2552 1.2542 1.1339 1.2110 1.6332 1.2546 1.3136 1.3654 1.4580 1.5120 1.3917 1.4398 1.4113 1.3675 7.7584 2.1766 1.0851 1.1342 1.0871 1.0812 1.0856 1.1089 1.0819 1.1793 1.3326 2.2620 1.1337 6.0411 6.2014 8.1087 1.0663 1.0630 1.0661 1.0595 1.0630 1.0608 1.0607 1.0602 1.0649 1.0958 1.0865 1.0960 1.1000 1.1009 1.1009 1.0964 1.0979 1.1029 1.1032 1.0872 1.0869 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