Gaussian 09 GINC-KIMIK2025 CBGUSER 000165566 EM64L-G09RevD.01 10-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 320.2804999999998 0 1 AuxInfo=1/0/N:11,18,19,24,22,23,15,17,21,16,14,8,7,6,20,10,9,13,12,5,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,22.1,24.3/rA:48S3O1ONNCCCC3C3CC3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s4s6;s5s6;s4;s4;s6;s1s9;s1s10;s9;s10;s12;s13;s5;s5;s3s14;s16s20;s15;s17s22;s3;s6;s7;s7;s8;s8;s11;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13462.inp" -scrdir="/scratch/" chk=000165566.chk nprocshared=4 mem=7GB #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 000165566 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 22 22 23 24 24 24 2 12 13 20 24 7 9 10 8 18 19 7 8 11 25 26 27 28 29 12 14 13 15 30 31 32 16 17 20 33 22 34 21 35 23 36 37 38 39 40 41 42 21 43 23 44 45 46 47 48 1.5004 1.8006 1.8008 1.3609 1.4268 1.4659 1.4131 1.4132 1.459 1.4637 1.4636 1.5391 1.5407 1.533 1.0904 1.0973 1.0937 1.0979 1.0968 1.4073 1.4111 1.4072 1.4112 1.0943 1.0957 1.0955 1.4061 1.406 1.397 1.0864 1.397 1.0866 1.3913 1.0879 1.3911 1.0878 1.0957 1.0961 1.0957 1.094 1.0973 1.0963 1.3867 1.0842 1.3868 1.0861 1.0857 1.0952 1.0949 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 2 2 12 20 7 7 9 8 8 18 7 7 7 8 8 11 4 4 4 6 6 26 5 5 5 6 6 28 4 4 12 4 4 13 6 6 6 30 30 31 1 1 9 1 1 10 9 9 20 10 10 22 12 12 21 13 13 23 5 5 5 37 37 38 5 5 5 40 40 41 3 3 14 16 16 20 15 15 23 17 17 22 3 3 3 46 46 47 1 1 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 12 13 13 24 9 10 10 18 19 19 8 11 25 11 25 25 6 26 27 26 27 27 6 28 29 28 29 29 12 14 14 13 15 15 30 31 32 31 32 32 9 16 16 10 17 17 20 33 33 22 34 34 21 35 35 23 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 21 21 20 43 43 23 44 44 22 45 45 46 47 48 47 48 48 105.7018 105.698 97.89 117.0776 118.0613 118.0642 123.314 110.5751 110.5887 110.3235 113.7865 111.1547 106.6791 109.8411 109.3655 105.633 111.8854 111.0435 112.8419 111.8712 103.763 105.0495 112.0375 109.6119 109.5695 108.6498 110.1921 106.6271 120.5671 122.0356 117.3385 120.573 122.022 117.3461 112.3042 110.3964 111.1123 107.0777 108.0659 107.6837 121.9483 117.3079 120.5487 121.9432 117.3155 120.5467 121.822 122.0262 116.0408 121.8163 121.8306 116.3018 120.7873 120.689 118.5188 120.7846 120.7535 118.457 110.5555 112.2078 110.6026 108.3701 106.5229 108.3798 112.2946 110.2488 112.581 104.4363 109.501 107.3553 119.9802 120.0616 119.9574 119.543 116.3437 124.1119 119.9491 119.9461 120.1024 119.5541 120.1879 120.2572 111.5472 107.1699 111.5656 106.9753 112.2606 106.9683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 13 13 2 2 12 12 24 24 20 20 20 9 9 9 10 10 10 7 7 10 10 7 7 9 9 18 18 18 19 19 19 8 8 8 19 19 19 8 8 8 18 18 18 8 8 8 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 8 8 8 25 25 25 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 1 1 9 9 1 1 10 10 9 9 33 33 10 10 34 34 12 12 35 35 13 13 36 36 3 3 14 14 15 15 44 44 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 12 12 12 12 13 13 13 13 20 20 24 24 24 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 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 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 23 9 16 9 16 10 17 10 17 14 21 46 47 48 6 26 27 6 26 27 12 14 12 14 13 15 13 15 6 28 29 6 28 29 37 38 39 37 38 39 40 41 42 40 41 42 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 30 31 32 30 31 32 30 31 32 1 16 1 16 20 33 20 33 1 17 1 17 22 34 22 34 21 35 21 35 23 36 23 36 3 21 3 21 23 44 23 44 20 43 20 43 22 45 22 45 16 43 16 43 17 45 17 45 139.3456 -45.7067 30.5194 -154.533 -139.3452 45.7014 -30.5158 154.5308 -179.704 -0.0117 -63.3389 179.8827 63.1026 -125.7757 108.4433 -9.1984 62.5203 -63.2607 179.0976 162.4835 -20.3793 -26.2801 150.8572 -162.4806 20.3855 26.2832 -150.8507 178.9419 -60.3632 56.3196 56.4413 177.1363 -66.181 58.52 -62.5873 176.2599 -178.8246 60.0681 -61.0847 -74.7498 169.2452 49.3935 162.6027 46.5978 -73.2539 53.7321 179.0579 -68.2124 178.3628 -56.3114 56.4184 -66.9554 58.3704 171.1001 -174.1956 64.5534 -51.9275 60.4718 -60.7792 -177.2601 -55.0266 -176.2776 67.2415 171.9898 52.5718 -66.8323 -61.1836 179.3985 59.9943 56.6582 -62.7597 177.8361 -7.3769 177.8364 175.3549 0.5682 -177.4877 -1.4712 -0.2625 175.754 7.3709 -177.8359 -175.3647 -0.5716 177.4886 0.1912 0.2667 -177.0308 -175.7046 3.4745 -0.6824 178.4967 175.7044 -3.4861 0.6767 -178.5138 179.7477 0.0551 3.5062 -176.1864 -0.0512 -179.4848 177.3877 -2.046 0.4605 -179.9493 -178.736 0.8542 -0.4467 179.8677 178.7621 -0.9235 -179.8407 0.6028 -0.1483 -179.7048 0.1354 179.8208 179.5682 -0.7464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 288 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16821 LenP2D= 51811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00234 0.00284 0.00382 0.00479 0.00846 0.00903 0.01173 0.01295 0.01338 0.01479 0.01642 0.01696 0.01834 0.01985 0.02040 0.02058 0.02076 0.02103 0.02116 0.02160 0.02184 0.02192 0.02204 0.02212 0.02225 0.02231 0.02250 0.02268 0.02529 0.03696 0.04490 0.04589 0.04936 0.05057 0.05435 0.05483 0.05513 0.05618 0.07048 0.07088 0.07433 0.07523 0.08660 0.09421 0.09659 0.10010 0.10164 0.10711 0.12868 0.13140 0.15111 0.15485 0.15665 0.15968 0.15986 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16005 0.16010 0.16022 0.16037 0.16043 0.16068 0.16104 0.16174 0.16372 0.16982 0.17691 0.18743 0.19825 0.20776 0.21961 0.22268 0.22476 0.22625 0.23083 0.23436 0.23830 0.24004 0.24461 0.24871 0.24892 0.25214 0.28193 0.28606 0.29352 0.30996 0.32343 0.33873 0.33973 0.33993 0.34024 0.34092 0.34126 0.34154 0.34169 0.34173 0.34192 0.34207 0.34217 0.34346 0.34376 0.34446 0.34716 0.35010 0.35046 0.35074 0.35241 0.35260 0.35314 0.35396 0.35859 0.36474 0.36577 0.37008 0.37937 0.38873 0.40418 0.40955 0.41404 0.41526 0.42179 0.43162 0.44010 0.45259 0.45357 0.45569 0.46270 0.46902 0.47508 0.48677 0.53509 0.58671 RFO step: Lambda=-6.68592541D-09. 1 2 3 0.00132533 0.00000116 0.00000000 0.00000073 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A86 A87 A88 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 3.16186 3.56131 3.57641 2.65034 2.77001 2.80262 2.70107 2.70126 2.80361 2.79305 2.79370 2.93226 2.92873 2.91692 2.09132 2.09902 2.08573 2.09513 2.11693 2.68557 2.67531 2.67970 2.69118 2.08512 2.09090 2.09409 2.64228 2.64731 2.67623 2.06518 2.66647 2.06729 2.66893 2.07170 2.67111 2.07196 2.08750 2.11633 2.08835 2.08469 2.08738 2.11645 2.67974 2.06485 2.67402 2.07063 2.06823 2.09209 2.07815 2.09213 1.87415 1.87917 1.60712 2.05188 2.09530 2.07896 2.06546 1.96105 1.96962 1.94564 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-0.00003 -0.00001 0.00001 0.00003 0.00002 0.00006 -0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00005 -0.00006 0.00001 -0.00003 -0.00002 -0.00006 0.00000 0.00002 0.00001 0.00004 0.00000 0.00005 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00000 3.16191 3.56127 3.57637 2.65034 2.77001 2.80260 2.70108 2.70127 2.80358 2.79305 2.79370 2.93226 2.92872 2.91696 2.09131 2.09903 2.08573 2.09512 2.11693 2.68557 2.67529 2.67970 2.69116 2.08512 2.09089 2.09407 2.64227 2.64731 2.67625 2.06518 2.66647 2.06729 2.66893 2.07170 2.67111 2.07197 2.08749 2.11632 2.08834 2.08469 2.08737 2.11646 2.67974 2.06485 2.67401 2.07063 2.06823 2.09209 2.07814 2.09213 1.87412 1.87915 1.60712 2.05187 2.09526 2.07897 2.06544 1.96099 1.96967 1.94562 1.92481 1.92309 1.89194 1.93861 1.89493 1.88928 1.97333 1.94336 1.87513 1.91669 1.88632 1.86440 1.97115 1.87998 1.94564 1.88691 1.90907 1.86701 2.10287 2.13309 2.04541 2.10882 2.13498 2.03766 1.90771 1.95103 1.93995 1.89674 1.88415 1.88254 2.07568 2.06358 2.14192 2.06803 2.05850 2.15486 2.10191 2.12715 2.05292 2.10282 2.09569 2.08419 2.09258 2.07125 2.11936 2.07498 2.07462 2.13358 1.91601 1.98143 1.91216 1.88565 1.88474 1.88118 1.92991 1.91135 1.97064 1.87970 1.88193 1.88759 1.99556 2.16962 2.11760 2.06554 2.09381 2.12381 2.11545 2.07622 2.09121 2.07888 2.10057 2.10368 1.94148 1.83391 1.94262 1.91522 1.91386 1.91529 2.66895 -0.53891 0.76228 -2.44558 -2.67177 0.53193 -0.76969 2.43401 -3.10251 0.00875 -1.07718 3.13472 1.06276 -2.36433 1.75121 -0.28460 1.09492 -1.07272 -3.10853 2.77924 -0.42883 -0.67758 2.39753 -2.78635 0.42055 0.66748 -2.40881 -2.74349 -0.66111 1.38203 1.32173 -2.87908 -0.83593 0.99741 -1.11498 3.06433 -3.05502 1.11578 -0.98810 -1.00942 -3.07807 1.10081 3.04768 0.97903 -1.12528 1.18394 -2.91710 -0.88932 -2.95290 -0.77074 1.25703 -0.88841 1.29375 -2.96167 -2.98381 1.22101 -0.80610 1.16212 -0.91625 -2.94335 -0.91330 -2.99167 1.26441 -3.02639 1.15618 -0.94841 -0.88814 -2.98875 1.18984 1.19067 -0.90994 -3.01453 -0.16962 3.04137 3.03520 -0.03700 -3.08485 0.00276 -0.00766 3.07995 0.18642 -3.02094 -3.01697 0.05885 3.05891 -0.04907 -0.01988 -3.12786 -3.02668 0.11644 0.04598 -3.09409 3.02629 -0.11840 -0.04987 3.08863 -3.12752 0.04340 0.06582 -3.04645 -0.02630 -3.14118 3.08191 -0.03298 -0.00924 3.12590 3.13078 -0.01727 0.00086 -3.13004 -3.13753 0.01476 3.13932 0.00430 -0.03462 3.11354 0.03622 -3.11609 -3.13231 -0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000004 0.007206 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.745056e-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 R47 R48 R49 R50 1 1 1 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 22 22 23 24 24 24 2 12 13 20 24 7 9 10 8 18 19 7 8 11 25 26 27 28 29 12 14 13 15 30 31 32 16 17 20 33 22 34 21 35 23 36 37 38 39 40 41 42 21 43 23 44 45 46 47 48 1.6732 1.8846 1.8926 1.4025 1.4658 1.4831 1.4293 1.4294 1.4836 1.478 1.4784 1.5517 1.5498 1.5436 1.1067 1.1108 1.1037 1.1087 1.1202 1.4211 1.4157 1.418 1.4241 1.1034 1.1065 1.1081 1.3982 1.4009 1.4162 1.0928 1.411 1.094 1.4123 1.0963 1.4135 1.0964 1.1047 1.1199 1.1051 1.1032 1.1046 1.12 1.4181 1.0927 1.415 1.0957 1.0945 1.1071 1.0997 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 2 2 12 20 7 7 9 8 8 18 7 7 7 8 8 11 4 4 4 6 6 26 5 5 5 6 6 28 4 4 12 4 4 13 6 6 6 30 30 31 1 1 9 1 1 10 9 9 20 10 10 22 12 12 21 13 13 23 5 5 5 37 37 38 5 5 5 40 40 41 3 3 14 16 16 20 15 15 23 17 17 22 3 3 3 46 46 47 1 1 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 12 13 13 24 9 10 10 18 19 19 8 11 25 11 25 25 6 26 27 26 27 27 6 28 29 28 29 29 12 14 14 13 15 15 30 31 32 31 32 32 9 16 16 10 17 17 20 33 33 22 34 34 21 35 35 23 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 21 21 20 43 43 23 44 44 22 45 45 46 47 48 47 48 48 107.3809 107.6684 92.0813 117.5642 120.0517 119.1158 118.342 112.3598 112.8508 111.4771 110.282 110.1893 108.3994 111.073 108.5721 108.2458 113.0607 111.3459 107.438 109.8199 108.0803 106.8206 112.9363 107.7171 111.4747 108.1133 109.3837 106.9712 120.4864 122.2171 117.1927 120.8274 122.3246 116.7486 109.3012 111.7863 111.1529 108.6741 107.9565 107.8603 118.9266 118.2343 122.7237 118.488 117.9433 123.4658 120.4306 121.8754 117.6251 120.4823 120.0744 119.4156 119.8947 118.6746 121.4307 118.8866 118.8678 122.2453 109.7797 113.5299 109.5584 108.0391 107.9861 107.7824 110.5745 109.5135 112.9089 107.6988 107.8271 108.1516 114.337 124.3101 121.3297 118.3475 119.9655 121.6859 121.2068 118.9592 119.8164 119.1115 120.3548 120.5309 111.2385 105.0751 111.3039 109.7334 109.6569 109.7378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 13 13 2 2 12 12 24 24 20 20 20 9 9 9 10 10 10 7 7 10 10 7 7 9 9 18 18 18 19 19 19 8 8 8 19 19 19 8 8 8 18 18 18 8 8 8 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 8 8 8 25 25 25 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 1 1 9 9 1 1 10 10 9 9 33 33 10 10 34 34 12 12 35 35 13 13 36 36 3 3 14 14 15 15 44 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 12 12 12 12 13 13 13 13 20 20 24 24 24 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 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 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 9 16 9 16 10 17 10 17 14 21 46 47 48 6 26 27 6 26 27 12 14 12 14 13 15 13 15 6 28 29 6 28 29 37 38 39 37 38 39 40 41 42 40 41 42 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 30 31 32 30 31 32 30 31 32 1 16 1 16 20 33 20 33 1 17 1 17 22 34 22 34 21 35 21 35 23 36 23 36 3 21 3 21 23 44 23 44 20 43 20 43 22 45 22 45 16 43 16 43 17 45 17 152.9212 -30.8774 43.6758 -140.1228 -153.084 30.4751 -44.1005 139.4585 -177.7614 0.5017 -61.7169 179.608 60.8937 -135.4484 100.3552 -16.2867 62.7433 -61.4531 -178.095 159.2318 -24.5764 -38.821 137.3707 -159.6389 24.1052 38.2417 -138.0142 -157.148 -37.8348 79.2278 75.77 -164.9168 -47.8542 57.1582 -63.8738 175.5828 -175.0291 63.9389 -56.6045 -57.8193 -176.3439 63.0868 174.6327 56.1081 -64.4612 67.8703 -167.1029 -50.9199 -169.1522 -44.1254 72.0576 -50.8656 74.1612 -169.6559 -170.8994 70.0166 -46.129 66.641 -52.443 -168.5886 -52.269 -171.3529 72.5015 -173.3937 66.2531 -54.331 -50.8804 -171.2336 68.1822 68.2254 -52.1278 -172.712 -9.7195 174.2588 173.9025 -2.1192 -176.7501 0.1586 -0.4395 176.4692 10.6824 -173.0868 -172.8603 3.3704 175.2616 -2.8151 -1.1382 -179.2149 -173.4136 6.6725 2.6343 -177.2796 173.3938 -6.7827 -2.8561 176.9674 -179.1927 2.4869 3.77 -174.5504 -1.5063 -179.9755 176.583 -1.8862 -0.5303 179.1025 179.3812 -0.986 0.0492 -179.3391 -179.768 0.8437 179.8699 0.2438 -1.9829 178.391 2.0742 -178.5386 -179.4696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 320.2804999999998 AuxInfo=1/0/N:11,18,19,24,22,23,15,17,21,16,14,8,7,6,20,10,9,13,12,5,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,22.1,24.3/rA:48S3O1ONNCCCC3C3CC3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s4s6;s5s6;s4;s4;s6;s1s9;s1s10;s9;s10;s12;s13;s5;s5;s3s14;s16s20;s15;s17s22;s3;s6;s7;s7;s8;s8;s11;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.500442 0.000000 5.951287 6.524076 0.000000 3.099367 4.296592 4.858456 0.000000 5.655118 7.132394 7.833887 4.305181 0.000000 5.021124 6.415531 6.327156 2.489851 2.487783 0.000000 4.507942 5.757901 5.090251 1.465876 3.865196 1.539051 0.000000 4.684630 6.176968 6.422108 2.982608 1.458987 1.540655 2.579729 0.000000 2.811484 3.852268 3.689561 1.413099 5.143447 3.604165 2.468706 3.736274 0.000000 2.811447 3.852173 6.083395 1.413163 4.598479 3.043815 2.468797 3.568479 2.487454 0.000000 6.534692 7.925499 6.952159 3.839915 2.964776 1.533021 2.534123 2.515364 4.843759 4.467723 0.000000 1.800636 2.637417 4.155604 2.449463 5.777915 4.671986 3.751532 4.499491 1.407271 2.955548 6.036758 0.000000 1.800770 2.637463 6.543012 2.449499 5.252379 4.214241 3.751546 4.348197 2.955648 1.407166 5.711281 2.715747 0.000000 4.095437 4.979447 2.388258 2.470559 5.849934 4.176821 2.886615 4.393400 1.411137 3.731475 5.085817 2.407428 4.338599 0.000000 4.095588 4.979525 7.128729 2.470518 4.897263 3.203224 2.886516 4.115556 3.731397 1.411213 4.371602 4.338542 2.407500 4.796954 0.000000 2.746342 3.042935 3.645640 3.736323 6.897782 5.890233 4.899790 5.613220 2.443135 4.339264 7.159897 1.406073 4.002284 2.770350 5.698819 0.000000 2.746547 3.043071 7.868773 3.736307 6.045078 5.191353 4.899738 5.381395 4.339327 2.442995 6.632006 4.002281 1.406045 5.698849 2.770389 5.170315 0.000000 5.862605 7.306148 8.247499 5.173867 1.463725 3.786902 4.979559 2.402531 5.741391 5.485514 4.310503 6.113686 5.851530 6.447602 6.002685 7.068285 6.632406 0.000000 5.695262 7.075701 8.728379 4.550798 1.463575 2.874851 4.265157 2.402605 5.620609 4.394213 3.481240 6.163741 4.958014 6.546478 4.378428 7.421452 5.435784 2.402634 0.000000 4.590729 5.204622 1.360906 3.752295 6.959779 5.507291 4.276913 5.531550 2.453955 4.898743 6.380869 2.794757 5.237975 1.397013 6.051183 2.400268 6.566952 7.361531 7.741171 0.000000 4.058446 4.396032 2.380302 4.245979 7.426468 6.243808 5.114267 6.060742 2.833557 5.144634 7.311027 2.432132 5.103547 2.410287 6.431747 1.391269 6.345180 7.643464 8.128279 1.386738 0.000000 4.590928 5.204753 8.355623 3.752218 5.745742 4.416481 4.276760 5.199594 4.898670 2.453912 5.526210 5.237917 2.794803 6.051159 1.396965 6.566917 2.400338 6.770990 4.923716 7.226479 7.449163 0.000000 4.058462 4.396023 8.682107 4.245784 6.271171 5.280151 5.114039 5.751202 5.144482 2.833297 6.558291 5.103350 2.431940 6.431623 2.410215 6.345006 1.391112 7.061045 5.428169 7.449052 7.412468 1.386820 0.000000 6.709912 7.069471 1.426836 6.112280 9.028653 7.677895 6.470733 7.645360 4.831691 7.262514 8.333473 4.977018 7.541083 3.672723 8.377520 4.097105 8.825722 9.297968 9.955586 2.378176 2.705969 9.542723 9.743092 0.000000 5.031955 6.355478 7.138465 2.753406 2.700569 1.090369 2.126234 2.162545 4.075897 2.767868 2.107117 5.006811 3.910789 4.868556 2.537397 6.334572 4.638790 4.062496 2.485614 6.224934 6.854945 3.569420 4.506696 8.484437 0.000000 5.190132 6.294926 5.450277 2.123198 4.677419 2.197937 1.097287 3.534976 3.128186 2.798009 2.778709 4.427129 4.178842 3.388468 2.776017 5.547848 5.168143 5.911452 4.891453 4.761727 5.687517 4.121412 5.149075 6.854501 2.474548 0.000000 5.006010 6.257620 4.378440 2.142349 4.148106 2.089438 1.093693 2.804233 2.572629 3.407905 2.650777 3.931546 4.572791 2.466842 3.964476 4.849929 5.822655 5.130806 4.860204 3.768813 4.790683 5.358491 6.150816 5.776365 2.978791 1.738799 0.000000 5.097530 6.578041 5.856706 3.364688 2.099850 2.158904 2.849417 1.097915 3.777039 4.266435 2.741361 4.593446 5.039541 4.115852 4.952870 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6.584101 8.002471 4.908046 7.231195 8.713208 5.094475 7.558542 3.715326 8.216143 4.293641 8.689052 9.820107 10.132765 2.453220 2.882989 9.292136 9.507520 0.000000 4.795320 6.349908 7.236749 2.704808 2.713988 1.106679 2.171755 2.172374 4.078124 2.739297 2.162642 4.956858 3.808606 4.959120 2.691874 6.321426 4.651771 4.160764 2.809794 6.324016 6.927207 3.746574 4.627159 8.642232 0.000000 5.228362 6.661853 5.360617 2.152341 4.705855 2.193239 1.110755 3.499375 3.136508 2.840173 2.659708 4.463799 4.236269 3.361441 2.822795 5.585713 5.259881 5.901803 5.238363 4.756397 5.724261 4.190180 5.243251 6.813393 2.604460 0.000000 4.890050 6.430195 4.456745 2.097336 4.123464 2.165402 1.103722 2.683854 2.556855 3.404977 2.855385 3.894208 4.558473 2.553668 4.019036 4.877575 5.845174 4.982694 4.968984 3.873387 4.884677 5.426011 6.212944 5.895452 3.066730 1.778064 0.000000 5.431731 7.088694 6.339327 3.608086 2.105091 2.167844 2.845528 1.108695 4.205744 4.611112 2.708274 5.089830 5.472950 4.584451 5.271046 6.120087 6.708279 2.526558 3.389138 5.677999 6.388677 6.522787 7.171878 7.633124 3.073363 3.761960 2.543156 0.000000 3.762184 5.416342 6.245608 2.662810 2.161681 2.193006 2.674387 1.120229 3.295896 3.384406 3.508389 3.835167 3.930384 4.174325 4.306040 5.002463 5.144616 2.907630 2.669612 5.244906 5.624314 5.413751 5.790455 7.489511 2.592683 3.752827 2.817795 1.791416 0.000000 7.043403 8.679277 8.226207 4.689516 2.686980 2.173938 3.491516 2.711879 5.853499 5.159258 1.103399 6.936832 6.302407 6.300797 5.012992 8.181724 7.193409 3.720254 3.584131 7.641351 8.509142 6.057134 7.087594 9.656323 2.541873 3.720712 3.797637 2.908797 3.785784 0.000000 6.947882 8.501286 7.587742 4.161858 4.039785 2.207852 2.858375 3.520152 5.371610 4.546099 1.106459 6.606112 5.881197 5.688541 4.097697 7.836102 6.707509 5.254027 4.699701 7.081322 8.060735 5.179959 6.409035 9.052519 2.475428 2.540516 3.353662 3.770246 4.371814 1.795424 0.000000 6.945843 8.581260 6.809447 4.193021 3.602953 2.201152 2.753012 2.881323 5.093760 5.054719 1.108142 6.362518 6.331005 5.164328 5.088926 7.451685 7.413952 4.443830 4.735802 6.445599 7.503397 6.361721 7.430051 8.233045 3.093784 2.869514 2.634876 2.593117 3.821561 1.788684 1.790062 0.000000 5.053030 6.248798 2.521066 2.769163 6.114697 4.160524 2.703393 4.634504 2.198316 4.008669 4.847712 3.432557 4.919233 1.092846 4.754959 3.915484 6.173737 6.870582 6.827634 2.152956 3.437572 6.052796 6.668646 3.983129 4.856884 2.849780 2.115715 4.445629 4.417935 5.860614 5.098690 4.522081 0.000000 5.039400 6.254915 6.917439 2.749611 5.193358 3.005184 2.646589 4.376088 4.003873 2.187754 3.660865 4.918634 3.422280 4.745774 1.093961 6.181569 3.927559 6.613098 5.126808 6.065204 6.694776 2.168878 3.444669 8.288113 2.492751 2.175354 3.698493 5.083458 4.486789 4.416706 3.224235 4.388748 4.579590 0.000000 2.904887 2.668657 4.673922 4.622812 7.786298 6.902122 5.927079 6.672795 3.449873 4.918724 8.307434 2.151272 4.272093 3.920925 6.231200 1.096295 5.105897 8.281330 7.765746 3.439297 2.193485 6.847414 6.373851 4.986354 7.057699 6.553275 5.888355 6.929275 5.663795 9.025223 8.751323 8.415055 5.010687 6.936204 0.000000 2.909470 2.674470 8.174139 4.628038 7.105400 6.265115 5.925658 6.550335 4.915122 3.456286 7.664547 4.262207 2.155878 6.210795 3.929799 5.100368 1.096436 8.143543 6.270170 6.833567 6.368795 3.449740 2.203160 9.057601 5.608635 6.275676 6.714289 7.458902 5.793742 8.140186 7.754812 8.383325 6.923063 5.023012 4.991305 0.000000 6.939431 8.526369 8.380670 5.722293 2.123637 3.971219 5.048309 2.693383 6.325900 6.502766 4.103883 6.973455 7.162057 6.778367 7.084336 7.947146 8.259439 1.104657 3.398440 7.744776 8.310651 8.163988 8.721277 9.565464 4.561114 5.907249 4.828676 2.293901 3.303654 3.639833 5.186146 4.058953 6.694714 6.937854 8.603364 8.898953 0.000000 5.874715 7.331257 8.407863 5.486668 2.181831 4.315685 5.281238 2.809588 5.972825 6.080194 5.002145 6.266941 6.393279 6.689036 6.866096 7.206015 7.415614 1.119912 2.790844 7.544590 7.808992 7.799243 8.071993 9.502758 4.651755 6.292797 5.210420 2.876382 2.823879 4.662303 6.044811 5.188993 6.891978 7.001369 7.672670 7.876620 1.800182 0.000000 7.160452 8.653166 9.727875 6.401463 2.121178 4.605038 5.920022 3.411090 7.174800 6.838782 4.852484 7.641491 7.304682 7.899378 7.305206 8.716227 8.181435 1.105106 2.666165 8.918241 9.319789 8.145509 8.576875 10.924614 4.795097 6.763912 5.991126 3.562604 3.888919 4.146164 5.815177 5.163805 7.930567 7.286167 9.234732 8.736716 1.787578 1.797612 0.000000 5.076414 6.513358 8.808498 4.223826 2.132794 2.842155 4.095976 2.719561 5.421331 3.971586 3.684273 5.880668 4.427022 6.519739 4.074400 7.228517 4.992909 3.403164 1.103170 7.754201 8.086915 4.630468 5.085770 10.128514 2.139518 4.717929 4.820790 3.767814 2.948404 3.407454 4.179185 4.610071 6.634220 4.247867 7.735727 5.700148 4.234662 3.817746 3.658265 0.000000 6.200624 7.586309 9.932039 5.694203 2.120524 4.097497 5.479668 3.415756 6.732604 5.623823 4.654011 7.091327 5.938252 7.766544 5.849909 8.344248 6.500745 2.661481 1.104596 8.914348 9.198353 6.372447 6.706625 11.200728 3.706306 6.204886 5.980634 4.208723 3.714622 4.030846 5.332212 5.416634 7.894082 5.994827 8.778812 7.050399 3.654521 3.103655 2.404572 1.782703 0.000000 4.496626 5.871030 8.655288 4.524983 2.174616 3.689381 4.708484 2.803396 5.357757 4.477037 4.774248 5.492068 4.549784 6.500043 5.075210 6.690028 5.246398 2.786022 1.119979 7.526648 7.636660 5.668579 5.773646 9.840511 3.356917 5.600866 5.181612 3.709800 2.538477 4.537090 5.514060 5.453557 6.830158 5.461081 7.046291 5.695339 3.807402 2.668914 3.111098 1.796619 1.801470 0.000000 4.999527 5.135870 2.791933 5.390145 8.763386 7.561661 6.309015 7.434336 3.963718 6.142246 8.699167 3.421862 6.005689 3.467073 7.346263 2.174915 7.019180 9.170759 9.128778 2.198315 1.092674 8.219933 8.080928 2.586421 8.016013 6.771404 5.901718 7.348916 6.624699 9.555681 9.116068 8.500696 4.341459 7.751774 2.529864 7.143184 9.193930 8.659236 10.232475 9.133480 10.192643 8.596808 0.000000 5.760018 6.505149 8.857636 4.660675 6.759650 5.117988 5.005731 6.282260 5.759626 3.446074 5.798257 6.216192 3.874351 6.715904 2.165377 7.417737 3.433107 8.206820 6.177433 7.871474 8.190733 1.095732 2.178260 10.104669 4.243172 4.645499 6.083954 7.184681 6.238541 6.291442 5.281563 6.687660 6.762972 2.479068 7.902792 4.364340 8.761445 8.531259 8.690609 5.128798 6.842216 6.385690 9.179067 0.000000 5.011827 5.160949 9.399841 5.386644 7.634699 6.468596 6.287858 7.216682 6.133852 3.961243 7.540192 6.001550 3.420575 7.316017 3.452736 7.022767 2.181601 8.926964 6.740536 8.205051 8.084771 2.184866 1.094462 10.449893 5.575105 6.261608 7.296256 8.206227 6.808296 7.976082 7.293151 8.418029 7.720135 4.344363 7.158690 2.551674 9.664122 8.965570 9.394951 5.842426 7.384808 6.546468 8.951715 2.515854 0.000000 6.898849 7.346171 2.133072 6.490649 9.424815 8.208756 6.947769 8.046587 5.153130 7.566323 9.038311 5.153112 7.779480 4.100276 8.674270 4.223189 8.944313 9.658256 10.118734 2.779277 2.870541 9.756588 9.882780 1.107084 8.915467 7.332940 6.214510 7.638332 7.459290 9.910387 9.494065 8.553232 4.514455 8.817968 4.787952 9.232120 9.406575 9.234350 10.753968 10.223724 11.160935 9.744417 2.377792 10.634671 10.834438 0.000000 7.933287 8.489893 2.048540 6.904270 10.026168 8.481575 7.113287 8.583852 5.721773 8.004862 9.076739 6.069885 8.454742 4.416154 8.897680 5.358644 9.598493 10.382305 10.823403 3.328333 3.955345 10.016491 10.336772 1.099711 9.235999 7.246931 6.349359 8.118443 8.181768 10.031902 9.378521 8.492810 4.439967 8.855603 6.081718 10.026396 10.027895 10.132540 11.485386 10.819931 11.878522 10.610570 3.680097 10.767441 11.288016 1.804756 0.000000 6.944193 7.215206 2.133900 6.443202 10.024934 8.442684 7.009409 8.581743 5.134552 7.317632 9.281845 5.150157 7.520252 4.075348 8.270264 4.217750 8.527686 10.498523 10.594744 2.774463 2.866498 9.224781 9.341661 1.107108 9.023697 7.172608 6.459658 8.330310 8.002555 10.256226 9.544383 8.895735 4.455455 8.421322 4.779497 8.824052 10.330670 10.161291 11.597678 10.513351 11.681962 10.255367 2.381665 10.031072 10.217015 1.809950 1.804824 0.000000 0.2406590 0.1633445 0.1285980 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= 286 286 286 286 286 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16713 LenP2D= 51026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.15D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 284 284 285 286 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1394.27208274703 -1393.75631024117 0.515772505856 -1394.47105113459 -0.714740893418 -1394.59996698302 -0.128915848431 -1394.84183090742 -0.241863924397 -1394.86055115504 -0.018720247622 -1394.86511059294 -0.004559437897 -1394.86585621525 -0.000745622309 -1394.86593987467 -0.000083659424 -1394.86594180041 -0.000001925740 -1394.86604164921 -0.000099848800 -1394.86604781384 -0.000006164626 -1394.86604407943 0.000003734406 -1394.86604863611 -0.000004556671 -1394.86604879802 -0.000000161917 -1394.86604880021 -0.000000002193 -1394.86604880055 -0.000000000337 -1394.86604880058 -0.000000000025 -1394.86604880053 0.000000000047 -1394.86604880 19 1.390648496094e+03 -7.859399641458e+03 2.777333030412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. 4.83649671e-02 -1.41909753e+00 -5.75691360e-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 47 48 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.056575572 -0.106676487 0.024985154 -0.062738133 0.138781141 0.024590546 0.004987039 -0.024260129 -0.024931436 -0.005378926 -0.012874989 -0.006318513 0.008517173 -0.006905168 -0.000809823 0.010318353 -0.003898484 -0.003724643 0.006313243 -0.012879531 0.004413717 -0.007398455 0.000100584 -0.012517664 -0.001116538 0.002181529 -0.001121826 -0.006652194 -0.001859142 0.001062927 -0.002878116 0.000600040 -0.006809411 -0.019174703 -0.015482286 -0.006969354 0.023773773 0.001696964 -0.019739874 0.003240113 -0.009027001 -0.013479839 0.004013305 -0.005635213 -0.012252136 0.012006708 0.006384834 0.001917666 -0.009868533 0.001377016 0.010883066 0.001590976 -0.010875881 0.000103249 0.015225667 -0.006703514 0.001493569 0.005127602 0.007992058 0.008746462 -0.006012245 0.018281573 0.019944051 0.001893533 -0.007557838 -0.006807440 0.007881018 0.014157114 0.002648969 -0.018879172 -0.008330280 -0.003486135 0.006720379 0.007322018 0.003243234 0.004953237 0.001107759 -0.007051247 -0.010908371 0.003033557 0.003329093 -0.003976510 -0.006104084 0.001534741 -0.006314767 0.014185758 0.005157344 0.003214748 -0.001172360 0.005321335 -0.000071822 0.000533307 -0.008658306 -0.004162380 -0.006249095 0.001439702 0.001977080 -0.002139164 -0.003342500 -0.002657579 -0.005899852 -0.002147156 0.002344956 0.006139502 0.002283237 -0.005736445 0.002667011 0.004329685 -0.005719912 -0.003162599 -0.000165844 -0.004005803 0.011381590 0.009078225 0.005852029 -0.000833600 0.001257763 -0.001591597 0.001312254 -0.006989377 0.002554819 -0.002716646 0.005415265 -0.003150273 0.013891933 0.001713512 -0.005390284 -0.002542402 -0.000678371 0.003937468 -0.000855573 -0.004792909 0.003271657 0.005246228 0.000936776 -0.000956138 0.002870177 0.008439779 0.000747211 -0.004550781 -0.004660793 -0.002298758 0.007948152 0.003185529 0.138781141 0.018227064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1394.91724823293 -1394.91723190590 0.000016327031 -1394.91713802953 0.000093876368 -1394.91714205420 -0.000004024669 -1394.91714084139 0.000001212804 -1394.91714319982 -0.000002358428 -1394.91714352708 -0.000000327259 -1394.91714356490 -0.000000037816 -1394.91714356516 -0.000000000262 -1394.91714356528 -0.000000000117 -1394.91714356531 -0.000000000030 -1394.91714357 11 1.388827880168e+03 -7.757715810776e+03 2.727805893457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.189896 -18.800772 -18.723191 -14.045938 -13.988922 -9.976481 -9.968984 -9.966937 -9.957349 -9.943706 -9.936236 -9.932281 -9.920050 -9.918623 -9.917730 -9.917401 -9.917022 -9.913867 -9.913567 -9.912551 -9.909301 -9.909288 -9.907371 -9.883621 -7.786674 -5.807270 -5.805420 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1.098749 1.109643 1.126533 1.130606 1.139354 1.146835 1.151678 1.159112 1.174231 1.179549 1.199843 1.205968 1.239505 1.265030 1.276288 1.286323 1.313069 1.338673 1.342871 1.369897 1.406433 1.450973 1.475419 1.503947 1.523758 1.586044 1.784219 5.080634 5.144707 5.174305 7.547175 22.262726 22.328984 22.489782 22.506919 22.534040 22.550776 22.561415 22.568211 22.590786 22.597314 22.624530 22.652344 22.658608 22.670250 22.691658 22.701698 22.707980 22.776950 22.786653 31.535172 31.567047 41.453275 41.552249 191.817949 121.096389 29.116467 29.121129 22.046410 22.050102 15.956680 15.955859 15.955666 15.958278 15.957615 15.952097 15.952060 15.954448 15.954561 15.955797 15.958090 15.954540 15.953127 15.954689 15.956034 15.957715 15.957823 15.957639 15.956650 18.399096 17.462009 17.465952 17.475113 2.537905 1.840382 2.523969 1.740293 1.542011 1.648195 1.509111 1.852410 1.643778 1.710975 1.672056 1.826252 1.636110 1.417996 1.508074 1.822677 1.609397 1.523869 1.515930 1.517500 1.726114 1.360437 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0.26513 0.51542 0.28864 0.51102 0.28242 0.50559 0.23589 0.51144 0.28289 0.51037 0.29201 0.51139 0.22049 0.51678 0.23072 0.50694 0.21366 0.50699 0.20896 0.51409 0.26053 0.50898 0.30055 0.51322 0.26576 0.51518 0.25738 0.51327 0.26516 0.50796 0.29879 0.51425 0.23476 0.51554 0.25542 0.51460 0.24777 0.51168 0.26478 0.51285 0.24142 0.51137 0.26357 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 47 48 S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.655915 -0.610403 -0.270971 -0.289906 -0.095739 -0.042873 -0.447088 -0.357035 0.542532 0.457468 -0.730330 -0.412440 -0.341169 -0.477068 -0.314061 -0.236669 -0.247862 -0.617720 -0.623079 0.353685 -0.383157 -0.237947 -0.251543 -0.536275 0.236301 0.217983 0.219963 0.195933 0.206557 0.258517 0.205674 0.197618 0.268114 0.252497 0.279401 0.284058 0.225381 0.190467 0.221026 0.227442 0.221565 0.193249 0.250997 0.229040 0.237632 0.223534 0.245727 0.225060 0.00000 -2.78158281e-01 -1.48755778e+00 -9.35026568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7070 -3.7810 -2.3766 4.5215 -124.6348 -162.0780 -152.2168 9.6289 -2.3283 -11.2568 21.6751 -15.7681 -5.9069 9.6289 -2.3283 -11.2568 -213.6353 -41.1492 -66.8808 21.7015 4.7672 -1.3249 19.9752 -33.2648 -47.8182 -12.9084 -5373.8679 -4189.3736 -1893.6473 428.3110 -39.1942 451.3988 -149.5828 -75.0543 -36.1183 -1780.7967 -1340.5195 -1079.3804 -42.6464 10.5746 92.6581 0 -1394.9171436 6.738E-9 6.894E-6 16.1148845,-11.723231,-4.3916535,7.158843,-1.7310472,-8.3691862 C01 [X(C19H24N2O2S1)] -0.2781583 -1.4875578 -0.9350266 @ 0.000012777 -0.000036257 -0.000016378 -0.000019549 0.000031726 0.000005416 0.000000085 -0.000005334 -0.000004984 0.000008059 -0.000002369 -0.000001362 -0.000010585 0.000002591 0.000003227 -0.000008236 0.000015749 0.000005634 -0.000004707 0.000002505 -0.000005253 0.000010336 -0.000002267 0.000013108 -0.000013398 -0.000008276 -0.000002328 0.000003596 0.000002583 -0.000008993 0.000004577 -0.000007713 -0.000008300 0.000008260 0.000006340 0.000002585 -0.000012023 -0.000005155 0.000010865 0.000015302 0.000003069 0.000004161 -0.000000748 -0.000000018 0.000011167 -0.000002777 -0.000012345 -0.000008843 0.000001775 -0.000003447 -0.000005431 0.000001508 -0.000001406 0.000005525 0.000006833 -0.000001323 0.000001986 -0.000004631 -0.000001544 0.000000277 -0.000002380 0.000005483 -0.000001675 -0.000000122 0.000007569 0.000002196 -0.000001633 -0.000000565 -0.000005722 -0.000001798 -0.000007817 -0.000006068 -0.000003459 -0.000000807 0.000004770 0.000003097 0.000001442 -0.000000131 0.000007314 -0.000001155 0.000001320 0.000003372 0.000005975 -0.000001202 0.000000956 -0.000001066 -0.000002689 0.000002912 -0.000000541 -0.000000977 0.000003865 0.000000593 0.000007515 0.000006416 0.000004787 0.000005772 -0.000003160 -0.000000279 -0.000001518 0.000001100 0.000001045 0.000000606 -0.000003040 0.000000354 -0.000002883 -0.000004874 0.000001304 -0.000000941 0.000000630 0.000005806 0.000002343 0.000003110 0.000005236 -0.000003361 -0.000001553 0.000004603 0.000000639 -0.000003111 0.000002703 0.000003322 -0.000006417 0.000004590 0.000001291 -0.000000167 0.000002660 0.000003558 0.000001355 -0.000006645 -0.000004493 -0.000000306 -0.000002308 0.000002212 -0.000004348 -0.000000857 0.000003028 0.000000566 -0.000002643 -0.000004323 0.000004509 -0.000001706 -0.000001810 0.000000712 -0.000004869 -0.000002858 320.2804999999998 AuxInfo=1/0/N:11,18,19,24,22,23,15,17,21,16,14,8,7,6,20,10,9,13,12,5,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,22.1,24.3/rA:48S3O1ONNCCCC3C3CC3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s4s6;s5s6;s4;s4;s6;s1s9;s1s10;s9;s10;s12;s13;s5;s5;s3s14;s16s20;s15;s17s22;s3;s6;s7;s7;s8;s8;s11;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000165566 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H24N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2804999999998 0 1 AuxInfo=1/0/N:11,18,19,24,22,23,15,17,21,16,14,8,7,6,20,10,9,13,12,5,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,22.1,24.3/rA:48S3O1ONNCCCC3C3CC3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s4s6;s5s6;s4;s4;s6;s1s9;s1s10;s9;s10;s12;s13;s5;s5;s3s14;s16s20;s15;s17s22;s3;s6;s7;s7;s8;s8;s11;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14445.inp" -scrdir="/scratch/" chk=000165566-Freq.chk nprocshared=4 mem=7GB #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 000165566 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000413 0.000083 0.072727 0.024827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.620360e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2246.1648646407 296 684 296 92 92 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 48 48 48 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 0 0 320.2804999999998 AuxInfo=1/0/N:11,18,19,24,22,23,15,17,21,16,14,8,7,6,20,10,9,13,12,5,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,22.1,24.3/rA:48S3O1ONNCCCC3C3CC3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s4s6;s5s6;s4;s4;s6;s1s9;s1s10;s9;s10;s12;s13;s5;s5;s3s14;s16s20;s15;s17s22;s3;s6;s7;s7;s8;s8;s11;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.673183 0.000000 6.059450 6.809962 0.000000 3.095671 4.577249 4.858399 0.000000 5.612005 7.214088 8.142760 4.385359 0.000000 4.976640 6.608365 6.534406 2.531823 2.528860 0.000000 4.487196 6.032884 5.145717 1.483084 3.875470 1.551687 0.000000 4.777755 6.444844 6.680878 3.099828 1.483605 1.549816 2.544973 0.000000 2.856936 4.131526 3.686906 1.429342 5.325009 3.736826 2.523035 3.956616 0.000000 2.855293 4.135798 5.980339 1.429447 4.812010 3.119125 2.511162 3.833892 2.454844 0.000000 6.511377 8.135498 7.265190 3.866270 3.095036 1.543567 2.538418 2.550456 5.002947 4.455301 0.000000 1.884563 2.869670 4.181413 2.474623 5.953287 4.788784 3.802285 4.745524 1.421143 2.946984 6.190889 0.000000 1.892552 2.881573 6.480305 2.476215 5.459119 4.276370 3.794911 4.641802 2.948643 1.418036 5.712430 2.718897 0.000000 4.161160 5.264356 2.368480 2.490962 6.114295 4.381875 2.975256 4.649812 1.415716 3.664680 5.353041 2.421311 4.300987 0.000000 4.165779 5.278388 6.916157 2.499688 5.239852 3.339015 2.960329 4.447891 3.676333 1.424110 4.334992 4.312530 2.420066 4.666897 0.000000 2.828394 3.157211 3.749238 3.769182 7.158533 6.067168 4.985328 5.931624 2.474489 4.284688 7.406827 1.398233 3.937956 2.825548 5.596645 0.000000 2.833554 3.164901 7.677299 3.776897 6.408054 5.331377 4.983767 5.789810 4.285086 2.482787 6.677882 3.933440 1.400897 5.580637 2.834286 4.976653 0.000000 6.350108 7.896151 8.625480 5.464825 1.478019 3.810889 4.995246 2.460488 6.156758 6.043578 4.219388 6.663816 6.560025 6.828461 6.628544 7.712914 7.558885 0.000000 5.229441 6.694622 8.859788 4.602223 1.478363 3.165705 4.454382 2.467815 5.628377 4.598916 3.981349 6.017735 4.967610 6.672917 4.947506 7.286722 5.665337 2.443383 0.000000 4.661972 5.429717 1.402502 3.779319 7.274869 5.744319 4.382374 5.835427 2.457815 4.819685 6.715569 2.782802 5.172441 1.416201 5.895275 2.430536 6.380487 7.828371 7.825633 0.000000 4.154180 4.553794 2.493993 4.297956 7.764200 6.489067 5.237367 6.417694 2.871090 5.086739 7.650959 2.432744 5.042667 2.470820 6.301299 1.412339 6.138181 8.258008 8.121452 1.418060 0.000000 4.665383 5.443069 8.069497 3.781536 6.185371 4.581353 4.365072 5.607286 4.819381 2.461260 5.512908 5.173356 2.778678 5.878619 1.411032 6.387039 2.438532 7.586394 5.602964 6.997850 7.228848 0.000000 4.154773 4.564370 8.410446 4.292799 6.736526 5.460501 5.217743 6.210821 5.075737 2.866841 6.594383 5.032272 2.423554 6.271620 2.462187 6.134169 1.413492 8.033864 5.959365 7.213327 7.164743 1.415030 0.000000 6.935426 7.425652 1.465826 6.186653 9.439273 7.954999 6.584102 8.002471 4.908046 7.231196 8.713207 5.094475 7.558543 3.715326 8.216143 4.293642 8.689052 9.820107 10.132765 2.453221 2.882990 9.292137 9.507521 0.000000 4.795319 6.349908 7.236750 2.704808 2.713988 1.106680 2.171755 2.172374 4.078123 2.739296 2.162642 4.956858 3.808605 4.959120 2.691874 6.321426 4.651771 4.160765 2.809794 6.324016 6.927207 3.746574 4.627159 8.642233 0.000000 5.228362 6.661853 5.360617 2.152342 4.705856 2.193239 1.110755 3.499375 3.136509 2.840173 2.659708 4.463799 4.236270 3.361441 2.822796 5.585713 5.259881 5.901803 5.238363 4.756396 5.724261 4.190180 5.243252 6.813393 2.604460 0.000000 4.890049 6.430194 4.456745 2.097336 4.123464 2.165402 1.103723 2.683854 2.556854 3.404977 2.855386 3.894207 4.558473 2.553667 4.019036 4.877574 5.845174 4.982693 4.968984 3.873386 4.884676 5.426011 6.212945 5.895451 3.066730 1.778064 0.000000 5.431731 7.088695 6.339327 3.608087 2.105091 2.167845 2.845528 1.108695 4.205744 4.611113 2.708275 5.089830 5.472951 4.584451 5.271047 6.120088 6.708279 2.526558 3.389138 5.677999 6.388678 6.522788 7.171879 7.633124 3.073364 3.761961 2.543157 0.000000 3.762184 5.416341 6.245609 2.662811 2.161681 2.193006 2.674388 1.120229 3.295896 3.384406 3.508388 3.835168 3.930385 4.174326 4.306040 5.002463 5.144615 2.907630 2.669611 5.244906 5.624314 5.413751 5.790456 7.489512 2.592683 3.752828 2.817795 1.791417 0.000000 7.043403 8.679277 8.226208 4.689517 2.686981 2.173939 3.491516 2.711879 5.853499 5.159258 1.103400 6.936833 6.302408 6.300798 5.012992 8.181725 7.193410 3.720254 3.584131 7.641351 8.509143 6.057135 7.087595 9.656324 2.541874 3.720713 3.797638 2.908798 3.785785 0.000000 6.947882 8.501286 7.587742 4.161858 4.039785 2.207852 2.858374 3.520152 5.371610 4.546098 1.106459 6.606112 5.881197 5.688541 4.097697 7.836101 6.707509 5.254027 4.699701 7.081322 8.060735 5.179959 6.409035 9.052520 2.475428 2.540516 3.353663 3.770247 4.371814 1.795424 0.000000 6.945843 8.581260 6.809447 4.193022 3.602952 2.201152 2.753012 2.881322 5.093760 5.054719 1.108143 6.362518 6.331006 5.164328 5.088927 7.451686 7.413952 4.443829 4.735801 6.445598 7.503398 6.361721 7.430051 8.233046 3.093784 2.869514 2.634877 2.593117 3.821561 1.788684 1.790063 0.000000 5.053030 6.248798 2.521067 2.769162 6.114697 4.160523 2.703393 4.634503 2.198316 4.008669 4.847712 3.432556 4.919234 1.092846 4.754959 3.915485 6.173736 6.870582 6.827633 2.152955 3.437573 6.052796 6.668646 3.983130 4.856884 2.849780 2.115714 4.445628 4.417934 5.860614 5.098690 4.522081 0.000000 5.039400 6.254915 6.917440 2.749611 5.193358 3.005183 2.646589 4.376087 4.003872 2.187754 3.660864 4.918634 3.422280 4.745774 1.093962 6.181569 3.927559 6.613097 5.126808 6.065203 6.694776 2.168878 3.444669 8.288113 2.492750 2.175354 3.698492 5.083458 4.486789 4.416706 3.224234 4.388748 4.579589 0.000000 2.904886 2.668657 4.673922 4.622811 7.786298 6.902122 5.927079 6.672796 3.449873 4.918724 8.307434 2.151272 4.272093 3.920925 6.231200 1.096295 5.105896 8.281330 7.765745 3.439297 2.193485 6.847414 6.373851 4.986354 7.057699 6.553275 5.888354 6.929276 5.663795 9.025223 8.751323 8.415055 5.010686 6.936203 0.000000 2.909469 2.674469 8.174139 4.628038 7.105400 6.265115 5.925658 6.550335 4.915122 3.456286 7.664546 4.262206 2.155878 6.210795 3.929799 5.100367 1.096436 8.143543 6.270170 6.833567 6.368794 3.449741 2.203160 9.057601 5.608635 6.275676 6.714288 7.458902 5.793742 8.140186 7.754811 8.383326 6.923063 5.023013 4.991304 0.000000 6.939431 8.526369 8.380670 5.722293 2.123638 3.971219 5.048309 2.693383 6.325899 6.502766 4.103884 6.973456 7.162057 6.778367 7.084337 7.947146 8.259439 1.104657 3.398440 7.744775 8.310652 8.163988 8.721278 9.565464 4.561115 5.907250 4.828676 2.293901 3.303654 3.639833 5.186147 4.058952 6.694713 6.937853 8.603364 8.898953 0.000000 5.874716 7.331257 8.407863 5.486669 2.181831 4.315685 5.281238 2.809589 5.972825 6.080194 5.002145 6.266942 6.393279 6.689037 6.866096 7.206015 7.415614 1.119912 2.790843 7.544590 7.808993 7.799243 8.071994 9.502758 4.651755 6.292798 5.210421 2.876382 2.823879 4.662304 6.044812 5.188993 6.891978 7.001369 7.672670 7.876620 1.800182 0.000000 7.160452 8.653166 9.727875 6.401463 2.121179 4.605039 5.920022 3.411090 7.174800 6.838782 4.852485 7.641492 7.304682 7.899379 7.305206 8.716227 8.181435 1.105107 2.666165 8.918241 9.319790 8.145509 8.576876 10.924615 4.795098 6.763913 5.991127 3.562604 3.888920 4.146165 5.815178 5.163805 7.930567 7.286167 9.234732 8.736717 1.787579 1.797612 0.000000 5.076414 6.513358 8.808499 4.223827 2.132795 2.842156 4.095976 2.719563 5.421331 3.971586 3.684274 5.880668 4.427022 6.519740 4.074400 7.228517 4.992909 3.403165 1.103171 7.754201 8.086915 4.630468 5.085770 10.128515 2.139518 4.717930 4.820790 3.767815 2.948404 3.407455 4.179185 4.610072 6.634221 4.247867 7.735727 5.700148 4.234663 3.817747 3.658266 0.000000 6.200625 7.586309 9.932040 5.694204 2.120525 4.097498 5.479668 3.415757 6.732604 5.623823 4.654011 7.091328 5.938252 7.766545 5.849910 8.344248 6.500745 2.661482 1.104597 8.914348 9.198354 6.372447 6.706625 11.200729 3.706306 6.204887 5.980635 4.208724 3.714622 4.030846 5.332212 5.416634 7.894082 5.994827 8.778812 7.050400 3.654521 3.103656 2.404573 1.782703 0.000000 4.496626 5.871030 8.655288 4.524984 2.174617 3.689382 4.708484 2.803397 5.357756 4.477036 4.774248 5.492068 4.549784 6.500044 5.075210 6.690027 5.246398 2.786023 1.119979 7.526648 7.636660 5.668579 5.773646 9.840512 3.356917 5.600867 5.181612 3.709800 2.538477 4.537091 5.514060 5.453558 6.830158 5.461081 7.046291 5.695339 3.807403 2.668914 3.111099 1.796619 1.801471 0.000000 4.999527 5.135870 2.791933 5.390144 8.763386 7.561661 6.309016 7.434336 3.963719 6.142247 8.699166 3.421862 6.005689 3.467073 7.346263 2.174915 7.019180 9.170758 9.128778 2.198316 1.092674 8.219934 8.080929 2.586421 8.016013 6.771404 5.901718 7.348916 6.624699 9.555681 9.116068 8.500696 4.341459 7.751774 2.529864 7.143184 9.193930 8.659236 10.232476 9.133480 10.192644 8.596808 0.000000 5.760018 6.505150 8.857637 4.660675 6.759650 5.117989 5.005731 6.282260 5.759627 3.446074 5.798257 6.216192 3.874351 6.715904 2.165377 7.417737 3.433107 8.206821 6.177434 7.871474 8.190734 1.095732 2.178260 10.104669 4.243172 4.645500 6.083954 7.184682 6.238541 6.291442 5.281563 6.687661 6.762972 2.479069 7.902792 4.364341 8.761446 8.531260 8.690610 5.128798 6.842217 6.385690 9.179068 0.000000 5.011827 5.160949 9.399841 5.386643 7.634699 6.468595 6.287857 7.216682 6.133852 3.961242 7.540191 6.001550 3.420574 7.316017 3.452735 7.022766 2.181600 8.926963 6.740537 8.205050 8.084770 2.184866 1.094461 10.449893 5.575104 6.261608 7.296255 8.206227 6.808296 7.976082 7.293150 8.418029 7.720134 4.344363 7.158689 2.551675 9.664122 8.965570 9.394951 5.842426 7.384808 6.546468 8.951715 2.515854 0.000000 6.898848 7.346170 2.133072 6.490648 9.424814 8.208756 6.947769 8.046586 5.153130 7.566323 9.038310 5.153111 7.779480 4.100276 8.674269 4.223189 8.944312 9.658256 10.118734 2.779277 2.870541 9.756588 9.882780 1.107084 8.915467 7.332940 6.214509 7.638332 7.459290 9.910387 9.494065 8.553231 4.514455 8.817968 4.787952 9.232119 9.406575 9.234350 10.753968 10.223724 11.160935 9.744416 2.377791 10.634670 10.834437 0.000000 7.933287 8.489893 2.048539 6.904270 10.026167 8.481574 7.113287 8.583852 5.721773 8.004863 9.076738 6.069885 8.454743 4.416153 8.897680 5.358644 9.598492 10.382304 10.823403 3.328332 3.955345 10.016491 10.336773 1.099710 9.235999 7.246930 6.349358 8.118443 8.181769 10.031902 9.378521 8.492810 4.439967 8.855602 6.081718 10.026395 10.027894 10.132540 11.485386 10.819932 11.878522 10.610570 3.680097 10.767441 11.288015 1.804757 0.000000 6.944193 7.215206 2.133900 6.443202 10.024934 8.442684 7.009409 8.581743 5.134552 7.317632 9.281845 5.150156 7.520252 4.075348 8.270264 4.217751 8.527686 10.498523 10.594744 2.774463 2.866498 9.224782 9.341661 1.107109 9.023697 7.172608 6.459658 8.330310 8.002555 10.256227 9.544384 8.895735 4.455456 8.421322 4.779497 8.824052 10.330670 10.161292 11.597679 10.513352 11.681962 10.255367 2.381665 10.031072 10.217015 1.809950 1.804825 0.000000 C19H24N2O2S 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 0 0 320.2804999999998 AuxInfo=1/0/N:11,18,19,24,22,23,15,17,21,16,14,8,7,6,20,10,9,13,12,5,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,22.1,24.3/rA:48S3O1ONNCCCC3C3CC3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s4s6;s5s6;s4;s4;s6;s1s9;s1s10;s9;s10;s12;s13;s5;s5;s3s14;s16s20;s15;s17s22;s3;s6;s7;s7;s8;s8;s11;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2406590 0.1633445 0.1285980 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= 19306 NPrTT= 96716 LenC2= 16713 LenP2D= 51026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.15D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 286 286 286 286 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1394.32234710656 -1393.31949392195 1.002853184610 -1394.35992965367 -1.040435731717 -1394.59003803726 -0.230108383590 -1394.89722115264 -0.307183115380 -1394.90228481003 -0.005063657394 -1394.91669367748 -0.014408867449 -1394.91715958048 -0.000465903001 -1394.91722173856 -0.000062158083 -1394.91720854338 0.000013195187 -1394.91718649539 0.000022047990 -1394.91721619273 -0.000029697341 -1394.91721492354 0.000001269185 -1394.91721647529 -0.000001551747 -1394.91721727452 -0.000000799233 -1394.91721727527 -0.000000000744 -1394.91721727539 -0.000000000122 -1394.91721727545 -0.000000000055 -1394.91721728 18 1.388827638911e+03 -7.757715440796e+03 2.727805719968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523316 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= 760000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 4.82D+02 8.70D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.51D+02 2.05D+00. 144 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.07D+00 1.01D-01. 144 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 6.59D-04 2.57D-03. 91 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 9.98D-08 2.08D-05. 12 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 7.54D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 3.28D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 682 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.661 44.182 266.851 -35.063 18.383 208.984 468.487 76.991 514.996 -98.369 86.835 413.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8387.799S 2017-09-11T00:55:28.000+02:00 -88.18989 -18.80076 -18.72319 -14.04592 -13.98892 -9.97649 -9.96899 -9.96694 -9.95735 -9.94371 -9.93623 -9.93228 -9.92005 -9.91863 -9.91774 -9.91741 -9.91703 -9.91388 -9.91357 -9.91257 -9.90930 -9.90929 -9.90738 -9.88362 -7.78667 -5.80727 -5.80542 -5.79915 -0.97661 -0.89835 -0.87311 -0.83418 -0.79361 -0.78204 -0.73499 -0.71745 -0.70201 -0.69344 -0.67688 -0.65156 -0.63507 -0.63406 -0.62329 -0.61462 -0.57690 -0.56095 -0.55252 -0.53831 -0.51860 -0.51108 -0.49868 -0.47547 -0.45338 -0.44338 -0.44170 -0.43459 -0.42852 -0.41969 -0.41705 -0.41083 -0.40827 -0.39993 -0.39463 -0.38859 -0.38380 -0.37860 -0.37459 -0.36458 -0.35589 -0.35385 -0.34702 -0.34432 -0.33689 -0.33225 -0.32683 -0.32405 -0.32275 -0.32087 -0.31996 -0.30367 -0.30176 -0.29100 -0.28931 -0.28592 -0.26902 -0.23899 -0.23594 -0.20685 -0.20031 -0.18595 -0.17788 -0.15951 -0.05790 -0.05165 -0.04436 -0.03264 -0.00981 -0.00271 0.00867 0.03645 0.06866 0.07169 0.08282 0.08664 0.08974 0.09361 0.09552 0.10126 0.10709 0.11258 0.11738 0.11813 0.12496 0.13022 0.13506 0.13739 0.14104 0.14664 0.15205 0.15596 0.15974 0.16257 0.16396 0.16571 0.17241 0.17972 0.18608 0.18776 0.19364 0.19695 0.20347 0.20876 0.21058 0.21650 0.22223 0.22486 0.23014 0.23616 0.23846 0.24486 0.24734 0.25164 0.25489 0.27048 0.27848 0.28225 0.28816 0.28953 0.29369 0.29627 0.30788 0.30879 0.31218 0.32015 0.32476 0.32851 0.33775 0.34395 0.34472 0.35092 0.35456 0.35792 0.36242 0.36503 0.37093 0.37221 0.37523 0.37785 0.38329 0.38631 0.39232 0.39677 0.39874 0.40745 0.41441 0.41636 0.41896 0.43271 0.43756 0.44273 0.44658 0.45535 0.46611 0.46754 0.48461 0.48786 0.49468 0.50084 0.50965 0.51911 0.52966 0.55143 0.55815 0.56683 0.57640 0.58925 0.59611 0.60622 0.61068 0.61405 0.63700 0.65292 0.65610 0.66937 0.67972 0.69482 0.69824 0.72092 0.72528 0.73576 0.76719 0.77297 0.78530 0.79731 0.80027 0.82034 0.83702 0.84167 0.85335 0.86031 0.87456 0.89382 0.91028 0.92768 0.93755 0.94529 0.94898 0.96493 0.97254 0.98295 0.99630 1.00487 1.02317 1.02804 1.03364 1.04019 1.04716 1.06190 1.07181 1.08967 1.09042 1.09879 1.10966 1.12654 1.13061 1.13935 1.14683 1.15167 1.15914 1.17424 1.17955 1.19985 1.20596 1.23952 1.26503 1.27627 1.28633 1.31307 1.33868 1.34287 1.36991 1.40644 1.45098 1.47541 1.50394 1.52376 1.58606 1.78422 5.08065 5.14471 5.17433 7.54717 22.26272 22.32898 22.48977 22.50692 22.53403 22.55077 22.56141 22.56821 22.59078 22.59730 22.62452 22.65234 22.65861 22.67025 22.69166 22.70170 22.70798 22.77695 22.78665 31.53518 31.56707 41.45328 41.55226 191.81795 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 47 48 S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.655858 -0.610434 -0.270944 -0.289620 -0.095653 -0.042362 -0.447718 -0.357188 0.542271 0.457131 -0.730388 -0.412203 -0.340896 -0.476997 -0.314128 -0.236585 -0.247917 -0.617744 -0.623219 0.353650 -0.383298 -0.237925 -0.251547 -0.536329 0.236208 0.218124 0.220057 0.195952 0.206575 0.258519 0.205682 0.197637 0.268094 0.252565 0.279393 0.284075 0.225393 0.190469 0.221011 0.227471 0.221600 0.193293 0.251048 0.229032 0.237629 0.223559 0.245728 0.225069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O N N C C C C C C C C C C C C C C C C C C C 0.655858 -0.610434 -0.270944 -0.289620 -0.095653 0.193846 -0.009536 0.045339 0.542271 0.457131 -0.068551 -0.412203 -0.340896 -0.208903 -0.061563 0.042808 0.036158 0.019129 0.019146 0.353650 -0.132250 -0.008893 -0.013918 0.158027 0.00000 -2.20077446e-02 -1.50690129e+00 -9.44903981e-01 2.83661192e+02 4.41819755e+01 2.66851133e+02 -3.50626114e+01 1.83832069e+01 2.08983522e+02 -9.0646 0.0009 0.0013 0.0014 6.1717 8.1916 14.0496 18.3409 28.4204 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5030 18.0775 28.2986 39.9810 70.2419 76.0203 88.7091 101.5799 121.2414 130.6316 152.5958 160.1406 181.4955 210.3925 213.6076 226.0732 231.7505 236.6974 242.7152 253.5555 277.0556 292.6178 304.4285 320.2114 330.4162 362.2826 383.6324 387.6845 396.3292 418.5685 436.3995 442.1181 457.9943 484.7229 503.2891 523.9027 533.7383 582.0127 585.2891 618.5409 639.4719 648.7073 697.4525 719.3227 735.8809 761.4606 780.5657 796.6369 801.0522 804.5477 844.9811 851.4349 857.8243 900.5446 908.0309 937.1867 942.9393 946.6859 949.8828 981.9225 996.9676 1009.4333 1018.4661 1031.9363 1035.0606 1039.4821 1073.0505 1084.8361 1095.0982 1111.2611 1112.1868 1126.5652 1140.0122 1142.6331 1151.2933 1161.0191 1172.9372 1177.9947 1196.3320 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