Gaussian 09 GINC-KIMIK2022 CBGUSER 000228576 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:11,12,19,20,17,18,15,16,13,14,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,19.1,20.1/rA:48O1O1NNCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10;s13;s14;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16301.inp" -scrdir="/scratch/" chk=000228576.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228576 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 9 10 5 7 9 6 8 10 7 11 21 8 12 22 23 24 25 26 13 14 27 28 29 30 31 32 15 33 34 16 35 36 17 37 38 18 39 40 19 41 42 20 43 44 20 45 46 47 48 1.212 1.212 1.4944 1.4861 1.4359 1.4944 1.486 1.4359 1.5263 1.5037 1.1022 1.5263 1.5037 1.1022 1.0933 1.0944 1.0933 1.0944 1.511 1.511 1.0977 1.101 1.0979 1.101 1.0979 1.0977 1.5322 1.1079 1.1137 1.5322 1.1079 1.1137 1.5329 1.1107 1.1078 1.5329 1.1078 1.1107 1.5348 1.107 1.1076 1.5348 1.107 1.1076 1.5344 1.1077 1.1072 1.1072 1.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 5 7 6 8 3 3 7 7 11 4 4 8 8 12 3 3 5 5 23 4 4 6 6 25 1 1 3 2 2 4 5 5 5 27 27 28 6 6 6 30 30 31 9 9 9 15 15 33 10 10 10 16 16 35 13 13 13 17 17 37 14 14 14 18 18 39 15 15 15 19 19 41 16 16 16 20 20 43 17 17 17 20 20 45 18 18 18 19 19 47 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 9 10 10 11 21 11 21 21 12 22 12 22 22 23 24 23 24 24 25 26 25 26 26 3 13 13 4 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 20 43 44 43 44 44 20 45 46 45 46 46 19 47 48 47 48 48 125.9754 123.5433 125.976 123.5443 116.784 118.2275 121.092 118.0241 113.3559 116.784 118.2274 121.0919 118.0242 113.3559 120.1125 115.4143 120.6616 120.7639 111.3259 120.1125 115.4144 120.6616 120.7639 111.3259 120.7779 125.733 113.1182 120.778 125.732 113.119 111.486 112.0782 110.8549 106.6802 108.1029 107.4143 112.0782 110.8549 111.4861 107.4144 106.6803 108.1027 111.257 110.9619 108.2623 110.7857 110.4017 104.9625 111.2566 110.9646 108.2599 110.7865 110.4013 104.9621 111.4276 109.4228 109.8538 110.4303 110.3548 105.1639 111.4277 109.8542 109.4224 110.3556 110.4295 105.1638 111.1647 110.0807 109.9914 109.895 109.7523 105.819 111.1651 110.0816 109.9906 109.8963 109.7508 105.8186 111.3812 109.7955 109.9403 109.911 109.9279 105.731 111.3814 109.9422 109.7941 109.9275 109.911 105.7306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 9 5 5 7 7 10 10 10 10 6 6 8 8 11 11 21 21 3 3 3 7 7 7 21 21 21 12 12 22 22 4 4 4 8 8 8 22 22 22 1 1 1 3 3 3 2 2 2 4 4 4 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 17 17 17 45 45 45 46 46 46 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 5 7 7 9 9 9 9 6 6 8 8 10 10 10 10 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 11 21 23 24 1 13 1 13 12 22 25 26 2 14 2 14 23 24 23 24 27 28 29 27 28 29 27 28 29 25 26 25 26 30 31 32 30 31 32 30 31 32 15 33 34 15 33 34 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 20 43 44 20 43 44 20 43 44 20 45 46 20 45 46 20 45 46 19 47 48 19 47 48 19 47 48 18 47 48 18 47 48 18 47 48 -135.6412 5.1641 -6.2641 131.5544 -109.8503 76.7534 -32.7801 153.8236 -135.6401 5.1651 -6.2646 131.5538 -109.8539 76.7506 -32.7827 153.8219 146.3496 -1.3137 -1.3663 -149.0296 90.6421 -28.8653 -148.8738 158.8812 39.3737 -80.6348 -52.021 -171.5285 68.463 146.3497 -1.3136 -1.3664 -149.0297 -28.8641 -148.8726 90.6435 39.3749 -80.6336 158.8825 -171.5272 68.4643 -52.0196 16.4706 140.3054 -105.0134 -170.5208 -46.6859 67.9952 16.5247 140.3622 -104.9569 -170.4674 -46.6298 68.051 -176.6284 -54.217 60.7574 59.4367 -178.1519 -63.1776 -56.4008 66.0106 -179.015 -176.6505 60.734 -54.2403 59.4109 -63.2047 -178.179 -56.4264 -179.042 65.9837 179.4288 -58.5614 57.6603 57.5992 179.609 -64.1693 -58.2451 63.7647 179.9864 179.446 -58.5416 57.6797 -58.2268 63.7856 -179.9931 57.6174 179.6298 -64.1488 179.26 -58.7602 57.1591 57.1423 179.1221 -64.9585 -58.8324 63.1474 179.0667 179.2136 57.1119 -58.8074 57.0936 -65.0082 179.0726 -58.8805 179.0177 63.0985 179.1828 -58.707 57.2714 57.2698 179.3801 -64.6415 -58.7092 63.4011 179.3795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 288 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= 15576 NPrTT= 77532 LenC2= 10726 LenP2D= 33132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.32D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00132 0.00216 0.00240 0.00305 0.00317 0.00327 0.00337 0.00342 0.00465 0.00718 0.00903 0.01225 0.01581 0.01900 0.02035 0.02550 0.02643 0.03204 0.03335 0.03353 0.03405 0.03419 0.03444 0.03456 0.03507 0.03611 0.03858 0.03926 0.04149 0.04179 0.04746 0.04764 0.04778 0.04780 0.04792 0.04817 0.04851 0.05083 0.05340 0.05626 0.05753 0.05802 0.05829 0.05846 0.08266 0.08318 0.08377 0.08397 0.08423 0.08430 0.09019 0.09437 0.09586 0.11358 0.11614 0.11654 0.12082 0.12192 0.12239 0.12245 0.12275 0.12286 0.12311 0.13098 0.13142 0.13801 0.15143 0.15831 0.15959 0.15997 0.16008 0.16022 0.16168 0.16475 0.18059 0.18226 0.20770 0.21718 0.21898 0.21904 0.21919 0.21934 0.21969 0.22587 0.23719 0.24848 0.25238 0.25579 0.26340 0.27173 0.28387 0.28584 0.28862 0.28985 0.29022 0.29156 0.29198 0.29298 0.30535 0.31262 0.31559 0.31993 0.32043 0.32135 0.32219 0.32361 0.32533 0.32557 0.32661 0.32808 0.32827 0.32840 0.32844 0.32854 0.32860 0.32883 0.32904 0.32922 0.32925 0.32955 0.33150 0.33441 0.33450 0.33573 0.33637 0.33922 0.33951 0.33969 0.34171 0.34310 0.34391 0.34434 0.34861 0.36996 0.40309 0.75855 0.99020 RFO step: Lambda=-1.16012302D-07. 1 2 3 0.01015884 0.00003909 0.00000000 0.00001809 0.00000018 0.00000018 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 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 A89 A90 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 2.39009 2.38995 2.81891 2.79132 2.65673 2.81914 2.79148 2.65717 2.91310 2.86708 2.07984 2.91283 2.86712 2.07989 2.07293 2.07037 2.07292 2.07036 2.89352 2.89372 2.08879 2.08541 2.08912 2.08540 2.08911 2.08879 2.91781 2.09225 2.09735 2.91689 2.09265 2.09740 2.91809 2.08990 2.09544 2.91810 2.09529 2.08985 2.92033 2.09883 2.09827 2.92034 2.09885 2.09831 2.91980 2.09723 2.09822 2.09821 2.09721 2.28294 2.21455 2.28251 2.21375 2.06954 2.01202 2.13159 2.00703 2.01570 2.06930 2.01214 2.13173 2.00705 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0.00018 0.00025 0.00034 0.00030 0.00016 0.00026 0.00021 0.00017 0.00029 0.00020 0.00023 0.00034 0.00026 0.00025 0.00037 0.00028 0.00122 0.00110 0.00116 0.00109 0.00097 0.00104 0.00115 0.00103 0.00110 2.39010 2.38995 2.81913 2.79143 2.65688 2.81928 2.79163 2.65728 2.91297 2.86711 2.07982 2.91271 2.86716 2.07987 2.07293 2.07037 2.07292 2.07036 2.89343 2.89363 2.08877 2.08539 2.08912 2.08539 2.08910 2.08877 2.91792 2.09222 2.09733 2.91707 2.09258 2.09738 2.91808 2.08993 2.09546 2.91809 2.09533 2.08986 2.92034 2.09882 2.09826 2.92034 2.09885 2.09830 2.91981 2.09722 2.09823 2.09821 2.09720 2.28246 2.21380 2.28191 2.21327 2.06946 2.01207 2.13154 2.00724 2.01560 2.06925 2.01214 2.13181 2.00712 2.01555 2.04166 2.02526 2.07414 2.07362 2.01232 2.04158 2.02531 2.07402 2.07380 2.01228 2.12464 2.15605 1.99837 2.12450 2.15715 1.99734 1.93845 1.92945 1.92734 1.88491 1.88711 1.89517 1.92941 1.92742 1.93833 1.89520 1.88484 1.88723 1.97123 1.91952 1.86578 1.94371 1.90583 1.85221 1.97246 1.91835 1.86605 1.94327 1.90722 1.85082 1.96396 1.89382 1.91178 1.92430 1.91278 1.85385 1.96355 1.91159 1.89458 1.91317 1.92447 1.85312 1.97151 1.91602 1.90692 1.90623 1.90543 1.85402 1.97184 1.91590 1.90709 1.90607 1.90524 1.85394 1.97721 1.90503 1.90742 1.90824 1.90809 1.85376 1.97683 1.90743 1.90518 1.90825 1.90831 1.85379 -2.29661 0.19994 -0.22640 2.24287 -2.07493 1.16096 -0.61875 2.61714 -2.29690 0.19933 -0.22578 2.24337 -2.07356 1.16309 -0.61842 2.61823 2.58425 -0.02099 -0.00933 -2.61458 1.44918 -0.64289 -2.74057 2.64590 0.55383 -1.54384 -1.04611 -3.13818 1.04733 2.58461 -0.02065 -0.00915 -2.61440 -0.64326 -2.74099 1.44862 0.55359 -1.54415 2.64547 -3.13827 1.04718 -1.04639 0.57626 2.75950 -1.52020 -2.66155 -0.47831 1.52517 0.54589 2.72857 -1.55321 -2.69278 -0.51010 1.49131 -3.01278 -0.87857 1.13816 1.10034 -3.04864 -1.03191 -0.93943 1.19478 -3.07168 -3.01615 1.13470 -0.88147 1.09793 -1.03441 -3.05058 -0.94074 -3.07307 1.19394 -3.13069 -0.99862 1.02801 1.03560 -3.11553 -1.08889 -0.99900 1.13306 -3.12349 -3.13103 -0.99901 1.02756 -0.99959 1.13242 -3.12418 1.03445 -3.11672 -1.09014 -3.13360 -1.00301 1.01746 1.01205 -3.14055 -1.12009 -1.00828 1.12231 -3.14041 -3.13415 1.01696 -1.00362 1.01152 -1.12056 -3.14114 -1.00851 -3.14059 1.12201 3.14111 -1.01046 1.01233 1.01231 -3.13925 -1.11647 -1.01032 1.12130 -3.13909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.046171 0.010158 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -7.448889e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 9 10 5 7 9 6 8 10 7 11 21 8 12 22 23 24 25 26 13 14 27 28 29 30 31 32 15 33 34 16 35 36 17 37 38 18 39 40 19 41 42 20 43 44 20 45 46 47 48 1.2648 1.2647 1.4917 1.4771 1.4059 1.4918 1.4772 1.4061 1.5415 1.5172 1.1006 1.5414 1.5172 1.1006 1.0969 1.0956 1.0969 1.0956 1.5312 1.5313 1.1053 1.1035 1.1055 1.1035 1.1055 1.1053 1.544 1.1072 1.1099 1.5436 1.1074 1.1099 1.5442 1.1059 1.1089 1.5442 1.1088 1.1059 1.5454 1.1107 1.1104 1.5454 1.1107 1.1104 1.5451 1.1098 1.1103 1.1103 1.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 5 7 6 8 3 3 7 7 11 4 4 8 8 12 3 3 5 5 23 4 4 6 6 25 1 1 3 2 2 4 5 5 5 27 27 28 6 6 6 30 30 31 9 9 9 15 15 33 10 10 10 16 16 35 13 13 13 17 17 37 14 14 14 18 18 39 15 15 15 19 19 41 16 16 16 20 20 43 17 17 17 20 20 45 18 18 18 19 19 47 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 9 10 10 11 21 11 21 21 12 22 12 22 22 23 24 23 24 24 25 26 25 26 26 3 13 13 4 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 20 43 44 43 44 44 20 45 46 45 46 46 19 47 48 47 48 48 130.803 126.8843 130.7783 126.8384 118.5758 115.2802 122.1312 114.9942 115.491 118.562 115.2873 122.1391 114.9954 115.4876 116.9784 116.0437 118.8374 118.8062 115.3009 116.971 116.0367 118.8323 118.8228 115.2986 121.73 123.5395 114.4936 121.7227 123.6038 114.4333 111.0684 110.5484 110.4304 107.994 108.1227 108.5847 110.5415 110.4379 111.0624 108.5866 107.9913 108.1291 112.9518 109.9859 106.8988 111.3641 109.1955 106.1136 113.0161 109.9101 106.9202 111.3389 109.2884 106.0306 112.5187 108.5069 109.5396 110.2605 109.5997 106.2133 112.5084 109.5241 108.5532 109.6218 110.2641 106.1651 112.9664 109.7807 109.2563 109.2198 109.1669 106.2258 112.9688 109.7782 109.2715 109.2145 109.1593 106.2231 113.2779 109.1485 109.2924 109.3354 109.3295 106.2134 113.2734 109.2884 109.1532 109.3344 109.3353 106.2128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 9 5 5 7 7 10 10 10 10 6 6 8 8 11 11 21 21 3 3 3 7 7 7 21 21 21 12 12 22 22 4 4 4 8 8 8 22 22 22 1 1 1 3 3 3 2 2 2 4 4 4 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 17 17 17 45 45 45 46 46 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 5 7 7 9 9 9 9 6 6 8 8 10 10 10 10 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 11 21 23 24 1 13 1 13 12 22 25 26 2 14 2 14 23 24 23 24 27 28 29 27 28 29 27 28 29 25 26 25 26 30 31 32 30 31 32 30 31 32 15 33 34 15 33 34 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 20 43 44 20 43 44 20 43 44 20 45 46 20 45 46 20 45 46 19 47 48 19 47 48 19 47 48 18 47 48 18 47 48 18 47 -131.5276 11.5268 -13.0089 128.4828 -118.9512 66.4545 -35.4562 149.9494 -131.5755 11.4624 -12.9787 128.4883 -118.8971 66.5425 -35.4707 149.9688 148.0642 -1.2013 -0.5317 -149.7973 83.059 -36.8051 -156.9931 151.6274 31.7634 -88.4247 -59.92 -179.7841 60.0279 148.0873 -1.1959 -0.5183 -149.8015 -36.8166 -157.0074 83.0357 31.7535 -88.4373 151.6058 -179.7828 60.0264 -59.9306 32.849 157.9474 -87.2719 -152.6674 -27.569 87.2116 30.8797 155.934 -89.4094 -154.676 -29.6216 85.035 -172.6053 -50.3229 65.2227 63.0469 -174.6707 -59.1252 -53.8093 68.4731 -175.9814 -172.8331 64.9847 -50.5205 62.8903 -59.2919 -174.7972 -53.9066 -176.0888 68.4059 -179.4344 -57.2693 58.8461 59.279 -178.5559 -62.4406 -57.2963 64.8688 -179.0158 -179.4629 -57.3046 58.8147 -57.336 64.8223 -179.0584 59.1958 -178.6459 -62.5266 -179.549 -57.4807 58.2856 57.9719 -179.9597 -64.1934 -57.7791 64.2892 -179.9445 -179.5835 58.2509 -57.515 57.9427 -64.2229 -179.9888 -57.7979 -179.9635 64.2706 179.9024 -57.9577 57.9356 57.9384 -179.9217 -64.0284 -57.9529 64.187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:11,12,19,20,17,18,15,16,13,14,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,19.1,20.1/rA:48O1O1NNCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10;s13;s14;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.863073 0.000000 2.304779 12.673444 0.000000 12.673170 2.304774 13.787987 0.000000 3.465619 13.268599 1.494403 14.400987 0.000000 13.267454 3.465643 14.400179 1.494402 14.908988 0.000000 2.954377 14.016841 1.486050 15.036608 1.526284 15.578031 0.000000 14.016241 2.954402 15.036265 1.486049 15.578444 1.526284 16.289729 0.000000 1.212032 11.570605 1.435913 12.564039 2.610780 13.175826 2.574562 13.852483 0.000000 11.570416 1.212032 12.564150 1.435907 13.176820 2.610782 13.852948 2.574568 11.383242 0.000000 4.791202 13.777542 2.553377 15.091731 1.503733 15.637808 2.638412 16.206779 3.804792 13.807487 0.000000 13.776463 4.791211 15.090987 2.553377 15.637837 1.503733 16.206418 2.638412 13.806561 3.804787 16.471940 0.000000 2.427174 10.219089 2.459403 11.345181 3.327821 11.994009 3.831294 12.591652 1.510988 10.108879 4.195154 12.728065 0.000000 10.218831 2.427164 11.345287 2.459410 11.995084 3.327816 12.592147 3.831299 10.108846 1.510988 12.729065 4.195147 8.907860 0.000000 2.830105 9.114782 3.797579 10.052904 4.644810 10.674954 5.018638 11.345156 2.511883 8.882666 5.642702 11.329548 1.532228 7.598352 0.000000 9.114538 2.830214 10.053004 3.797507 10.675986 4.644377 11.345625 5.018426 8.882634 2.511882 11.330506 5.642346 7.598351 1.532236 6.388511 0.000000 4.337105 7.710212 4.988932 8.820472 5.704822 9.502255 6.314477 10.063586 3.873092 7.576499 6.455872 10.287431 2.532510 6.392719 1.532897 5.065854 0.000000 7.709927 4.337213 8.820564 4.988900 9.503313 5.704364 10.064061 6.314283 7.576447 3.873113 10.288393 6.455485 6.392698 2.532525 5.065842 1.532904 3.900087 0.000000 5.224241 6.674687 6.298019 7.522807 7.034911 8.177200 7.535558 8.826745 5.041600 6.368761 7.898371 8.868084 3.895013 5.067694 2.530659 3.896109 1.534794 2.535185 0.000000 6.674443 5.224442 7.522882 6.297951 8.178122 7.034180 8.827149 7.535227 6.368715 5.041636 8.868919 7.897735 5.067675 3.895037 3.896098 2.530676 2.535179 1.534799 1.534408 0.000000 3.654180 12.922337 2.237456 13.965730 1.102208 14.376367 2.263895 15.111342 2.867192 12.781325 2.188657 15.084277 3.394057 11.590549 4.486252 10.307275 5.501977 9.136296 6.734040 7.865911 0.000000 12.920495 3.654222 13.964289 2.237455 14.375778 1.102208 15.110352 2.263896 12.779635 2.867199 15.083687 2.188657 11.588710 3.394044 10.305508 4.485532 9.134468 5.501171 7.864309 6.732771 13.788040 0.000000 2.825666 14.229998 2.243659 15.093629 2.286248 15.569585 1.093336 16.368360 2.841511 13.974430 3.569428 16.107925 4.226591 12.653465 5.157657 11.489414 6.565481 10.137971 7.631623 9.009588 2.602016 15.098607 0.000000 3.708303 14.857751 2.191348 15.935919 2.288249 16.528542 1.094411 17.199468 3.396591 14.731005 2.883725 17.169041 4.639318 13.485902 5.894706 12.221663 7.163178 10.954907 8.421610 9.693609 3.190713 16.086836 1.806497 0.000000 14.229146 2.825715 15.093037 2.243657 15.569753 2.286249 16.368123 1.093336 13.973705 2.841526 16.108050 3.569428 12.652688 4.226597 11.488683 5.157348 10.137218 6.565170 9.008952 7.631102 15.099347 2.602018 16.502746 17.272615 0.000000 14.857549 3.708313 15.935925 2.191349 16.529247 2.288250 17.199778 1.094411 14.730927 3.396593 17.169683 2.883725 13.485826 4.639326 12.221593 5.894649 10.954846 7.163166 9.693566 8.421564 16.088093 3.190714 17.273151 18.094135 1.806496 0.000000 5.204371 13.088177 3.083152 14.486529 2.162236 15.028237 3.535491 15.545058 4.088240 13.179411 1.097678 15.931540 4.075707 12.175304 5.482850 10.740327 6.055627 9.801758 7.523774 8.345054 2.506711 14.449396 4.424129 3.906690 15.387775 16.521909 0.000000 4.973725 14.095674 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AuxInfo=1/0/N:11,12,19,20,17,18,15,16,13,14,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,19.1,20.1/rA:48O1O1NNCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10;s13;s14;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.019539 0.000000 2.333770 12.886445 0.000000 12.891653 2.333826 13.870912 0.000000 3.589601 13.430973 1.491704 14.311345 0.000000 13.452505 3.589263 14.327003 1.491824 14.629788 0.000000 3.038093 14.187285 1.477102 15.049553 1.541545 15.437360 0.000000 14.200630 3.037413 15.059978 1.477187 15.433433 1.541404 16.251007 0.000000 1.264783 11.775551 1.405882 12.728225 2.634864 13.240845 2.578978 13.967970 0.000000 11.778595 1.264705 12.724404 1.406113 13.220067 2.634922 13.954620 2.578743 11.585017 0.000000 4.892328 13.991978 2.586915 14.996667 1.517192 15.301494 2.676954 16.036364 3.823996 13.873362 0.000000 14.009292 4.892208 15.007807 2.586854 15.297483 1.517217 16.035022 2.676954 13.890341 3.824215 16.067081 0.000000 2.466618 10.421052 2.471027 11.462626 3.324534 11.985627 3.841367 12.653324 1.531183 10.285060 4.203185 12.731291 0.000000 10.424528 2.467383 11.455137 2.470476 11.958966 3.324057 12.635585 3.840815 10.283492 1.531292 12.707208 4.202514 9.048009 0.000000 2.938578 9.285958 3.777253 10.167054 4.535219 10.687119 4.967451 11.413930 2.563678 9.040116 5.557885 11.355049 1.544037 7.724462 0.000000 9.288260 2.931724 10.162505 3.784713 10.667318 4.556208 11.401110 4.980376 9.039341 2.564316 11.338475 5.576383 7.725128 1.543552 6.499570 0.000000 4.414373 7.881797 5.016046 8.900855 5.652770 9.462696 6.309200 10.093628 3.934276 7.717536 6.425556 10.260134 2.568046 6.495657 1.544187 5.157088 0.000000 7.886241 4.412908 8.893803 5.018834 9.437200 5.664899 10.077108 6.316509 7.716558 3.934817 10.237191 6.434935 6.496170 2.567490 5.156978 1.544192 3.964109 0.000000 5.362511 6.799755 6.323940 7.593708 6.935425 8.156162 7.510767 8.858213 5.136645 6.479668 7.817508 8.862846 3.951858 5.148649 2.575840 3.959930 1.545373 2.581160 0.000000 6.801834 5.357191 7.589717 6.331153 8.138985 6.959732 8.847359 7.526138 6.478966 5.137478 8.848779 7.839284 5.149269 3.951335 3.959941 2.575883 2.581225 1.545376 1.545093 0.000000 3.791213 13.013836 2.199712 13.744750 1.100604 13.974336 2.240855 14.853983 2.888630 12.718693 2.224969 14.584436 3.362976 11.428220 4.279795 10.194309 5.370104 8.945721 6.515649 7.728866 0.000000 13.049611 3.790719 13.773365 2.199923 13.986471 1.100630 14.870341 2.240763 12.753398 2.888512 14.599707 2.224971 11.469491 3.362603 10.226562 4.310658 8.985400 5.390182 7.757036 6.553115 13.306371 0.000000 2.925771 14.291938 2.203459 15.009388 2.282731 15.362224 1.096945 16.247622 2.832353 13.971919 3.598598 15.861998 4.191801 12.593186 5.034618 11.448427 6.483491 10.053131 7.517440 8.939908 2.535944 14.824003 0.000000 3.753000 15.070898 2.191623 16.014953 2.281288 16.439984 1.095593 17.214636 3.385542 14.888745 2.894761 17.066365 4.655322 13.593086 5.886366 12.329803 7.193979 11.028547 8.452013 9.761188 3.161588 15.877359 1.852255 0.000000 14.312536 2.924372 15.027761 2.203447 15.366314 2.282543 16.255962 1.096942 13.992635 2.831554 15.871471 3.598613 12.617819 4.191092 11.467375 5.050397 10.075880 6.494095 8.955822 7.537895 14.815394 2.535745 16.323092 17.197191 0.000000 15.076289 3.752269 16.019002 2.191614 16.430807 2.281344 17.208519 1.095588 14.894926 3.385372 17.063199 2.895091 13.603702 4.654753 12.336390 5.894337 11.038267 7.197319 9.766602 8.461156 15.856162 3.161650 17.182468 18.171269 1.852225 0.000000 5.246100 13.262460 3.059424 14.321490 2.174711 14.615372 3.551707 15.304332 4.047721 13.188990 1.105341 15.446365 4.009271 12.090240 5.328861 10.685045 5.953608 9.682491 7.371527 8.257242 2.593689 13.883478 4.437923 3.888917 15.084397 16.345946 0.000000 5.041937 14.487938 2.733194 15.612874 2.166805 15.998939 2.810796 16.667812 4.053569 14.439305 1.103549 16.803727 4.552992 13.298089 6.024937 11.897100 6.903204 10.810054 8.357722 9.380313 3.124700 15.328770 3.868485 2.645290 16.486801 17.682987 1.786961 0.000000 5.729896 14.793747 3.483430 15.709144 2.166795 15.930694 3.180825 16.719529 4.735256 14.631228 1.105512 16.660202 5.171436 13.457089 6.432836 12.116705 7.308251 11.017350 8.639138 9.668500 2.584736 15.188762 3.949438 3.302686 16.552325 17.758684 1.790008 1.793771 0.000000 14.492124 5.041873 15.612455 2.732960 15.984250 2.166739 16.655391 2.810722 14.443698 4.053816 16.793893 1.103549 13.309105 4.552245 11.902654 6.035431 10.820701 6.906012 9.384958 8.368558 15.302860 3.124651 16.465952 17.675429 3.868447 2.645554 16.195179 17.495401 17.425571 0.000000 14.820428 5.729726 15.730314 3.483539 15.937381 2.166909 16.727867 3.181034 14.658298 4.735474 16.670950 1.105509 13.492144 5.170831 12.141883 6.456170 11.050121 7.321766 9.689402 8.668913 15.184868 2.584826 16.552456 17.770953 3.949759 3.303237 16.030222 17.445528 17.214574 1.793789 0.000000 13.280019 5.245890 14.330508 3.059071 14.608209 2.174656 15.300258 3.551536 13.205284 4.047746 15.442297 1.105340 12.114062 4.008301 10.701220 5.347604 9.705458 5.962842 8.271096 7.393611 13.865108 2.593647 15.072533 16.346002 4.437727 3.889088 14.873779 16.200859 16.014821 1.786930 1.790077 0.000000 3.321303 10.569520 2.563543 11.593187 2.921509 12.017973 3.863734 12.706124 2.174673 10.436506 3.561600 12.804050 1.107171 9.244497 2.203499 7.878644 2.865305 6.738827 4.294378 5.339714 2.848813 11.412920 4.334102 4.690210 12.605586 13.698851 3.167983 4.077286 4.476437 13.456360 13.499071 12.207691 0.000000 2.940805 10.297519 2.927401 11.540818 3.949317 12.173618 4.390099 12.715567 2.136427 10.291419 4.576134 13.007057 1.109872 9.144180 2.177787 7.762595 2.760341 6.644572 4.216441 5.228040 4.212363 11.693098 4.888896 5.017936 12.630683 13.651346 4.305927 4.703302 5.633065 13.542126 13.804642 12.459139 1.771931 0.000000 10.575393 3.316619 11.580043 2.570161 11.982366 2.921951 12.682016 3.864092 10.433486 2.173958 12.767335 3.572167 9.242829 1.107383 7.876135 2.202913 6.736821 2.863150 5.337251 4.292766 11.362986 2.836623 12.576646 13.680770 4.326281 4.696659 12.170219 13.432692 13.449771 4.094986 4.482146 3.181368 9.382929 9.465760 0.000000 10.301493 2.956056 11.536100 2.909442 12.148281 3.924557 12.699036 4.374197 10.291450 2.136822 12.986858 4.542439 9.146235 1.109895 7.764064 2.178584 6.646087 2.761949 5.229667 4.217783 11.650492 4.191495 12.604632 13.643843 4.879921 4.999970 12.439954 13.537129 13.772451 4.669127 5.600142 4.268518 9.469330 9.223261 1.771154 0.000000 2.616263 9.421531 4.101612 10.294853 5.096093 10.909547 5.215159 11.611300 2.722246 9.169632 6.225957 11.515341 2.165912 7.825298 1.105929 6.697125 2.188687 5.296930 2.827428 4.265569 4.942232 10.551413 5.170698 6.073427 11.737359 12.476034 6.127039 6.577594 7.127280 11.974507 12.362160 10.840918 3.098233 2.549386 8.030110 7.707389 0.000000 3.167675 9.567736 3.949508 10.212691 4.439850 10.596562 4.906545 11.455283 2.855728 9.186929 5.584226 11.158719 2.181489 7.803255 1.108861 6.682623 2.182395 5.274586 2.802807 4.249874 3.938039 10.097704 4.797517 5.927313 11.558157 12.385355 5.417540 6.208836 6.320026 11.753561 11.893193 10.432416 2.534474 3.094116 7.798413 7.872582 1.771289 0.000000 9.572614 3.145596 10.207871 3.967743 10.578217 4.480969 11.444048 4.931096 9.187382 2.854322 11.140293 5.628205 7.804531 2.180801 6.683218 1.108780 5.275297 2.182624 4.250273 2.803485 10.070267 3.991459 11.543854 12.378076 4.819967 5.947762 10.413328 11.743513 11.867397 6.242895 6.370955 5.463922 7.801657 7.871624 2.534543 3.094464 7.051464 6.817088 0.000000 9.418520 2.616988 10.294429 4.106223 10.897796 5.116325 11.603326 5.229240 9.168095 2.725326 11.511029 6.238060 7.825574 2.166069 6.696821 1.105900 5.296596 2.188715 4.265386 2.826871 10.527075 4.977489 11.720996 12.475359 5.194371 6.078327 10.838484 11.981130 12.350882 6.577944 7.146456 6.137523 8.032352 7.705534 3.098328 2.550513 6.833346 7.050623 1.770641 0.000000 4.981098 7.968329 5.104402 8.980010 5.477147 9.424187 6.381192 10.069656 4.260194 7.820223 6.066099 10.283829 2.796745 6.675307 2.186066 5.276259 1.110653 4.252046 2.179854 2.809624 5.121665 8.833555 6.642935 7.272890 9.963890 11.067297 5.449286 6.634664 6.882430 10.934025 10.995312 9.763875 2.643675 3.059454 6.848925 6.999581 3.104924 2.551377 5.158442 5.479202 0.000000 4.652256 7.770999 5.241139 9.047188 6.041054 9.749490 6.636734 10.223483 4.183172 7.774947 6.688092 10.641433 2.800859 6.672590 2.179068 5.269408 1.110357 4.249021 2.178947 2.807163 5.944109 9.326034 6.926631 7.410352 10.151491 11.144178 6.184582 7.009690 7.655723 11.141315 11.474037 10.169305 3.210546 2.532328 7.082547 6.781244 2.535411 3.096574 5.444921 5.173949 1.776408 0.000000 7.978588 4.975766 8.967534 5.109343 9.388618 5.488200 10.046909 6.387089 7.819516 4.259539 10.246217 6.080721 6.675465 2.796489 5.275895 2.186049 4.251761 1.110666 2.809234 2.179798 8.783672 5.134035 9.937567 11.050227 6.646686 7.278862 9.724663 10.909079 10.945891 6.647234 6.898666 5.466109 6.850154 6.997789 2.641387 3.061630 5.479567 5.157435 2.551324 3.104936 4.444374 4.783718 0.000000 7.772663 4.661540 9.041228 5.235052 9.723660 6.037499 10.206054 6.634906 7.773091 4.184850 10.621742 6.675078 6.672989 2.800355 5.269120 2.179285 4.248949 1.110377 2.807116 2.178867 9.282769 5.948764 10.124293 11.135994 6.932369 7.403168 10.150785 11.136462 11.443361 6.990548 7.645560 6.168208 7.084278 6.779893 3.207739 2.533989 5.174102 5.443941 3.096867 2.536264 4.783908 4.439154 1.776403 0.000000 5.197418 6.962751 6.532419 7.737394 7.322974 8.418317 7.685624 9.086902 5.224350 6.633652 8.316924 9.037897 4.239408 5.268185 2.797820 4.247846 2.178299 2.810690 1.109805 2.180477 6.973732 8.154237 7.615184 8.594350 9.277382 9.918124 7.978682 8.777996 9.178340 9.446477 9.935477 8.419733 4.821083 4.429499 5.529389 5.112619 2.594837 3.113800 4.784211 4.453418 3.094153 2.532981 3.133622 2.579320 0.000000 5.497163 7.178427 6.427224 7.654465 6.869339 8.035186 7.470156 8.909361 5.290001 6.682485 7.829574 8.609783 4.240314 5.267267 2.806622 4.252340 2.180558 2.810920 1.110332 2.180793 6.291589 7.582153 7.362084 8.480185 9.067819 9.827455 7.427203 8.485568 8.548106 9.196765 9.374504 7.921136 4.467435 4.753735 5.222417 5.394416 3.156263 2.576013 4.451895 4.801041 2.535693 3.095188 2.581524 3.131422 1.775565 0.000000 7.183577 5.482701 7.649453 6.441358 8.019208 6.906913 8.899990 7.493297 6.682930 5.289745 8.592409 7.870076 5.268066 4.239739 4.252674 2.806334 2.811117 2.180503 2.180853 1.110326 7.559712 6.343061 9.057440 9.820554 7.386780 8.498292 7.902397 9.185449 9.351957 8.514276 8.598806 7.470122 5.225253 5.392664 4.466518 4.754899 4.801488 4.452050 2.576426 3.154836 2.582105 3.131468 2.535761 3.095097 3.096413 2.537497 0.000000 6.957549 5.196212 7.739407 6.538044 8.412435 7.347458 9.082730 7.702161 6.632192 5.226484 9.040490 8.334287 5.268790 4.239038 4.247697 2.798211 2.810747 2.178355 2.180469 1.109796 8.137369 7.015492 9.265123 9.920572 7.641576 8.601483 8.424794 9.458166 9.932984 8.781313 9.205285 7.994744 5.532342 5.111004 4.819880 4.430451 4.452995 4.783728 3.115045 2.594611 3.134097 2.579381 3.094153 2.532818 2.535974 3.096364 1.775547 0.000000 1.0411468 0.0529516 0.0528238 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= 230 231 232 233 233 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 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= 15576 NPrTT= 77532 LenC2= 10691 LenP2D= 33017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.29D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 232 232 233 233 233 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -884.668008474428 -884.660654983495 0.007353490933 -884.997677729625 -0.337022746130 -885.037764885829 -0.040087156204 -885.182632502953 -0.144867617124 -885.185376672170 -0.002744169217 -885.185869763896 -0.000493091726 -885.185907970148 -0.000038206252 -885.186215876710 -0.000307906562 -885.186215519577 0.000000357133 -885.186216093294 -0.000000573717 -885.186216157424 -0.000000064130 -885.186216174084 -0.000000016660 -885.186216175258 -0.000000001174 -885.186216175318 -0.000000000060 -885.186216175315 0.000000000003 -885.186216175 16 8.813783611841e+02 -4.840669684092e+03 1.684343882804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89261188e-03 -2.42556696e-02 -1.69500441e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007215884 -0.068787306 0.019478665 -0.007179782 0.069324254 0.017516408 0.006772823 -0.004976751 -0.002826407 -0.006785165 0.004898931 -0.002950818 -0.003226698 0.005792887 -0.000027959 0.003230288 -0.005796640 0.000126429 -0.003731834 -0.004199980 0.003060162 0.003744655 0.004297066 0.002940669 -0.022687027 0.063503499 -0.015698196 0.022662016 -0.063931011 -0.013916370 -0.004614491 0.007676710 0.000991309 0.004610658 -0.007642555 0.001202097 0.005483207 0.003336108 0.000813233 -0.005484719 -0.003303007 0.000914881 -0.000495163 0.000072782 0.003048124 0.000511335 0.000029366 0.003088710 -0.000969163 -0.005560783 0.000002729 0.000956557 0.005547386 -0.000178773 -0.000440510 0.006023658 0.000300787 0.000444591 -0.006012734 0.000499896 0.000674362 -0.005107195 0.003246797 -0.000672044 0.005187790 0.003099570 0.006955813 -0.002088878 -0.002164933 -0.001185509 0.005190704 -0.000330453 -0.006962591 0.002023113 -0.002209868 0.001186593 -0.005196377 -0.000184306 0.003974235 0.003148475 -0.002207902 -0.000365486 -0.002725127 0.002692080 -0.003147722 0.000397069 -0.004884073 0.000363340 0.002800355 0.002608625 0.003144522 -0.000536970 -0.004874547 -0.003979555 -0.003205321 -0.002105913 -0.001854742 -0.000787122 -0.000659336 -0.000447060 -0.002797360 -0.001624110 0.001850150 0.000759512 -0.000688359 0.000449346 0.002739132 -0.001705587 -0.000212116 0.002551318 -0.001526002 0.000194795 0.000884208 -0.000842435 -0.000195727 -0.000902392 -0.000823354 0.000204703 -0.002613826 -0.001451062 0.000430478 0.000490691 -0.002291876 0.000080341 -0.000016422 0.001850598 -0.000425456 -0.000534272 -0.002280910 -0.000075091 0.000061065 0.001846920 -0.000155173 0.000338026 0.001589512 -0.000113908 0.000038862 -0.002029482 0.000114927 -0.000085762 -0.002031718 0.000151110 -0.000305175 0.001596549 0.069324254 0.012114212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.199477313094 -885.199770603011 -0.000293289917 -885.199767682332 0.000002920679 -885.199772707404 -0.000005025072 -885.199904663086 -0.000131955681 -885.199903553125 0.000001109961 -885.199904894703 -0.000001341578 -885.199904934404 -0.000000039701 -885.199904955693 -0.000000021289 -885.199904956227 -0.000000000534 -885.199904956225 0.000000000002 -885.199904956221 0.000000000004 -885.199904956 12 8.807392844214e+02 -4.818606733788e+03 1.673664420176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.734901 -18.734719 -14.023623 -14.023537 -9.997396 -9.997304 -9.960959 -9.960942 -9.941130 -9.941087 -9.902823 -9.902804 -9.902142 -9.902013 -9.887513 -9.887276 -9.886855 -9.886816 -9.884696 -9.884602 -0.948517 -0.948411 -0.893249 -0.893242 -0.732657 -0.721826 -0.704457 -0.693177 -0.680684 -0.660827 -0.644023 -0.621899 -0.582662 -0.549493 -0.549414 -0.538524 -0.512947 -0.511660 -0.500651 -0.500419 -0.441958 -0.441560 -0.428566 -0.425167 -0.422308 -0.417326 -0.398171 -0.391238 -0.388198 -0.378027 -0.374836 -0.367801 -0.366470 -0.364318 -0.360549 -0.347503 -0.339052 -0.338696 -0.335066 -0.331198 -0.315256 -0.314953 -0.306678 -0.299273 -0.297511 -0.296394 -0.294228 -0.289327 -0.284323 -0.278070 -0.274349 -0.271217 -0.261453 -0.219645 -0.219503 -0.196423 -0.196116 -0.038194 -0.037913 0.047682 0.048020 0.075882 0.076147 0.085181 0.085815 0.088584 0.090206 0.091868 0.094147 0.104244 0.104880 0.109866 0.115488 0.123199 0.126284 0.138470 0.139903 0.142752 0.148049 0.148142 0.153900 0.155995 0.157179 0.159861 0.166284 0.168291 0.172070 0.183078 0.184146 0.191441 0.193719 0.195159 0.196863 0.200133 0.201972 0.212171 0.217410 0.220824 0.231127 0.235320 0.237002 0.239532 0.239726 0.243244 0.250082 0.250937 0.255428 0.263188 0.269022 0.274214 0.281058 0.288649 0.289910 0.299645 0.300732 0.308369 0.308443 0.311626 0.316091 0.325497 0.334235 0.336520 0.339239 0.347997 0.351104 0.356992 0.365328 0.368720 0.376867 0.383657 0.396611 0.404016 0.409056 0.412918 0.415681 0.416947 0.429106 0.449699 0.451112 0.451475 0.467712 0.469043 0.479614 0.483455 0.484890 0.496319 0.509687 0.519077 0.523189 0.528655 0.539033 0.556453 0.563332 0.575784 0.591006 0.648392 0.655176 0.661789 0.702015 0.721748 0.749259 0.763852 0.810020 0.814087 0.829013 0.832050 0.858302 0.861182 0.867747 0.869538 0.875181 0.875702 0.907556 0.922004 0.925483 0.931841 0.943242 0.948213 0.950909 0.968088 0.981697 0.989222 0.996106 1.010870 1.021637 1.026827 1.045531 1.062174 1.063473 1.067432 1.077896 1.081018 1.100783 1.126411 1.136788 1.138246 1.152629 1.156469 1.165485 1.171858 1.174462 1.192631 1.205195 1.220161 1.222904 1.273126 1.289395 1.301822 1.323273 1.358846 1.398194 1.407972 1.460991 1.552267 1.679595 1.682019 22.415383 22.430763 22.447336 22.463364 22.527684 22.564204 22.569558 22.574571 22.605311 22.618689 22.619049 22.639557 22.665890 22.681690 22.690424 22.694341 31.493448 31.494532 41.554438 41.555334 29.117440 29.117437 22.045354 22.045346 15.957648 15.957642 15.958990 15.958991 15.957106 15.957101 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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 46 H 1S 2S 47 H 1S 2S 48 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13253 0.85917 0.97608 0.85555 1.30531 1.03127 1.03542 0.44877 0.26247 0.32526 1.13253 0.85917 0.97609 0.85583 1.30737 1.03134 1.03322 0.44901 0.25718 0.32989 1.15947 0.83070 0.84822 0.75811 0.95813 1.08359 0.96954 0.07903 0.30953 0.13271 1.15947 0.83070 0.84812 0.75888 0.95596 1.08018 0.97504 0.07476 0.30314 0.14268 1.17438 0.81422 0.75269 0.52218 0.89043 0.90292 0.79196 0.15505 0.02899 0.04274 1.17438 0.81422 0.75267 0.52231 0.88879 0.90191 0.79457 0.15450 0.02532 0.04704 1.17431 0.81429 0.75074 0.61020 0.86552 0.92343 0.85111 0.13670 0.17924 0.13003 1.17431 0.81429 0.75071 0.61037 0.86342 0.92450 0.85219 0.13529 0.17826 0.13260 1.17462 0.81400 0.79297 0.31446 0.86834 0.81878 0.76964 0.10519 0.08227 0.13264 1.17462 0.81401 0.79293 0.31451 0.86944 0.82204 0.76518 0.10400 0.07866 0.13744 1.17423 0.81435 0.72845 0.69147 0.91733 0.87294 0.93007 0.21206 0.13734 0.21300 1.17423 0.81435 0.72845 0.69152 0.91743 0.87169 0.93120 0.21212 0.13538 0.21489 1.17426 0.81416 0.72596 0.64802 0.86283 0.89052 0.92483 0.08620 0.15886 0.21759 1.17426 0.81416 0.72594 0.64754 0.86280 0.89093 0.92450 0.08625 0.15986 0.21762 1.17429 0.81424 0.72343 0.61903 0.84333 0.88356 0.93209 0.03529 0.11983 0.22797 1.17429 0.81424 0.72339 0.61886 0.84348 0.88379 0.93207 0.03494 0.11858 0.22856 1.17431 0.81422 0.72316 0.62091 0.86013 0.87811 0.91390 0.04776 0.14275 0.19738 1.17431 0.81422 0.72312 0.62102 0.86025 0.87811 0.91377 0.04798 0.14282 0.19705 1.17431 0.81421 0.72340 0.61981 0.85809 0.87807 0.91585 0.04741 0.14171 0.21133 1.17431 0.81421 0.72341 0.61981 0.85806 0.87808 0.91589 0.04736 0.14157 0.21155 0.51569 0.24054 0.51569 0.24069 0.51010 0.23739 0.51312 0.25215 0.51011 0.23738 0.51314 0.25213 0.50863 0.26793 0.50774 0.26010 0.50724 0.27435 0.50775 0.26013 0.50725 0.27437 0.50863 0.26791 0.51243 0.26918 0.50652 0.25379 0.51229 0.26917 0.50652 0.25321 0.51045 0.25355 0.51380 0.28882 0.51374 0.28833 0.51047 0.25401 0.51424 0.29649 0.51339 0.29401 0.51425 0.29674 0.51341 0.29420 0.51352 0.28735 0.51385 0.29452 0.51384 0.29441 0.51352 0.28729 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.231836 -0.231640 -0.129039 -0.128928 -0.075556 -0.075717 -0.435557 -0.435944 0.127092 0.127181 -0.691249 -0.691271 -0.503244 -0.503861 -0.373061 -0.372206 -0.372628 -0.372631 -0.384191 -0.384237 0.243764 0.243627 0.252505 0.234735 0.252506 0.234731 0.223442 0.232159 0.218409 0.232120 0.218379 0.223456 0.218394 0.239693 0.218545 0.240278 0.236002 0.197383 0.197924 0.235521 0.189262 0.192597 0.189016 0.192386 0.199132 0.191625 0.191746 0.199187 0.00000 9.31536523e-03 -4.43173065e-02 -2.56730377e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0237 -0.1126 -6.5254 6.5264 -99.4250 -130.8961 -125.7429 -24.6233 0.5272 0.1528 19.2630 -12.2081 -7.0549 -24.6233 0.5272 0.1528 3.3319 -1.1508 -47.5317 -1.2955 -5.0423 -294.5362 2.6348 0.7435 -32.7262 -47.0327 -20676.0458 -797.1400 -825.6237 -777.7719 34.4615 -172.9725 -1.8800 21.8208 0.5963 -4387.3332 -4347.6006 -284.9219 3.5377 3.6249 -144.4378 0 -885.199905 4.441E-9 8.033E-6 14.3215571,-9.0764256,-5.2451316,-18.306848,0.3919575,0.1136306 C01[X(C16H28N2O2)] 0.0093154 -0.0443173 -2.5673038 @ 0.000001739 -0.000001223 0.000000109 0.000000672 -0.000007390 0.000008466 0.000011838 0.000025708 0.000017320 -0.000023258 0.000011093 -0.000005805 0.000009252 -0.000024995 -0.000001628 -0.000003380 0.000017734 0.000011384 -0.000005780 0.000023173 -0.000010936 0.000015791 -0.000020101 0.000003658 -0.000005219 -0.000018871 -0.000022304 0.000001171 -0.000015047 -0.000014323 0.000000610 -0.000009537 -0.000001269 -0.000007198 0.000012427 -0.000001153 -0.000002998 -0.000026179 0.000013840 0.000026622 0.000010379 -0.000001002 0.000001752 0.000016397 0.000005825 -0.000008858 -0.000004812 0.000001122 -0.000004434 -0.000002664 0.000000194 0.000000727 0.000002942 -0.000000621 0.000001822 -0.000000047 -0.000001111 -0.000001953 -0.000000432 -0.000000936 0.000003657 0.000005421 -0.000000635 0.000000961 0.000002357 -0.000000158 0.000001253 -0.000002736 -0.000001176 -0.000001579 -0.000005047 0.000005489 -0.000000569 0.000001790 -0.000000431 0.000004631 0.000005233 -0.000005200 -0.000001857 -0.000004954 0.000005290 -0.000002356 0.000003547 -0.000003558 -0.000001994 0.000001224 0.000000614 0.000002441 -0.000003982 -0.000002195 0.000001090 0.000001990 0.000002053 0.000002631 0.000002372 0.000002477 -0.000001787 0.000002847 -0.000003193 -0.000004648 0.000015253 -0.000009146 -0.000003092 -0.000009296 0.000006106 -0.000010061 0.000000736 0.000003264 0.000002565 -0.000006307 -0.000003892 0.000000258 -0.000003341 0.000001123 -0.000001530 0.000003711 -0.000000316 0.000000871 0.000001420 -0.000000681 -0.000000211 -0.000000597 0.000002598 0.000000112 0.000000499 -0.000000785 0.000001067 0.000000788 0.000000414 -0.000000550 -0.000000487 -0.000000537 -0.000000599 -0.000000859 -0.000000658 0.000000271 -0.000000090 0.000000606 -0.000000310 0.000000036 0.000002759 0.000000418 -0.000000084 -0.000001063 252.18339999999984 AuxInfo=1/0/N:11,12,19,20,17,18,15,16,13,14,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,19.1,20.1/rA:48O1O1NNCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10;s13;s14;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000228576 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:11,12,19,20,17,18,15,16,13,14,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,19.1,20.1/rA:48O1O1NNCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10;s13;s14;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17630.inp" -scrdir="/scratch/" chk=000228576-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 000228576 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000059 0.000017 0.055374 0.024742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.595306e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.0031448777 256 592 256 77 77 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 0 252.18339999999984 AuxInfo=1/0/N:11,12,19,20,17,18,15,16,13,14,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,19.1,20.1/rA:48O1O1NNCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10;s13;s14;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.019539 0.000000 2.333770 12.886445 0.000000 12.891653 2.333825 13.870912 0.000000 3.589600 13.430974 1.491704 14.311345 0.000000 13.452504 3.589263 14.327003 1.491824 14.629788 0.000000 3.038092 14.187285 1.477102 15.049553 1.541544 15.437360 0.000000 14.200630 3.037413 15.059978 1.477187 15.433433 1.541404 16.251007 0.000000 1.264782 11.775551 1.405882 12.728224 2.634864 13.240845 2.578978 13.967971 0.000000 11.778595 1.264705 12.724404 1.406112 13.220066 2.634922 13.954620 2.578743 11.585017 0.000000 4.892328 13.991978 2.586915 14.996667 1.517192 15.301494 2.676954 16.036364 3.823996 13.873361 0.000000 14.009292 4.892207 15.007807 2.586854 15.297484 1.517217 16.035022 2.676954 13.890341 3.824215 16.067081 0.000000 2.466618 10.421052 2.471027 11.462625 3.324534 11.985627 3.841367 12.653324 1.531183 10.285060 4.203185 12.731291 0.000000 10.424529 2.467383 11.455138 2.470475 11.958967 3.324055 12.635585 3.840815 10.283492 1.531291 12.707208 4.202513 9.048010 0.000000 2.938578 9.285957 3.777253 10.167054 4.535219 10.687119 4.967451 11.413930 2.563679 9.040115 5.557885 11.355048 1.544038 7.724462 0.000000 9.288260 2.931724 10.162505 3.784712 10.667318 4.556207 11.401110 4.980376 9.039341 2.564315 11.338475 5.576383 7.725128 1.543552 6.499570 0.000000 4.414372 7.881797 5.016046 8.900855 5.652770 9.462696 6.309199 10.093629 3.934276 7.717536 6.425556 10.260134 2.568045 6.495657 1.544187 5.157089 0.000000 7.886240 4.412908 8.893803 5.018834 9.437200 5.664898 10.077107 6.316510 7.716558 3.934817 10.237191 6.434935 6.496170 2.567491 5.156978 1.544192 3.964109 0.000000 5.362510 6.799755 6.323940 7.593708 6.935425 8.156161 7.510766 8.858214 5.136645 6.479668 7.817508 8.862846 3.951858 5.148650 2.575840 3.959930 1.545373 2.581160 0.000000 6.801834 5.357190 7.589717 6.331153 8.138985 6.959731 8.847359 7.526138 6.478967 5.137478 8.848780 7.839284 5.149269 3.951336 3.959940 2.575883 2.581226 1.545376 1.545094 0.000000 3.791212 13.013835 2.199712 13.744749 1.100604 13.974336 2.240855 14.853983 2.888630 12.718692 2.224969 14.584436 3.362976 11.428220 4.279794 10.194309 5.370104 8.945721 6.515648 7.728866 0.000000 13.049611 3.790719 13.773365 2.199923 13.986471 1.100629 14.870341 2.240762 12.753398 2.888511 14.599707 2.224971 11.469491 3.362602 10.226561 4.310657 8.985400 5.390182 7.757036 6.553115 13.306370 0.000000 2.925771 14.291938 2.203459 15.009388 2.282731 15.362223 1.096945 16.247622 2.832352 13.971919 3.598598 15.861998 4.191801 12.593187 5.034618 11.448427 6.483490 10.053131 7.517440 8.939908 2.535944 14.824003 0.000000 3.752999 15.070898 2.191623 16.014953 2.281288 16.439984 1.095593 17.214637 3.385542 14.888745 2.894761 17.066365 4.655322 13.593087 5.886366 12.329804 7.193978 11.028547 8.452013 9.761188 3.161589 15.877359 1.852255 0.000000 14.312536 2.924372 15.027761 2.203447 15.366315 2.282543 16.255962 1.096941 13.992635 2.831554 15.871471 3.598613 12.617819 4.191091 11.467374 5.050397 10.075880 6.494096 8.955822 7.537895 14.815394 2.535745 16.323092 17.197191 0.000000 15.076288 3.752269 16.019001 2.191613 16.430807 2.281344 17.208519 1.095588 14.894926 3.385372 17.063199 2.895090 13.603701 4.654752 12.336389 5.894336 11.038267 7.197319 9.766602 8.461155 15.856161 3.161649 17.182468 18.171269 1.852225 0.000000 5.246100 13.262460 3.059425 14.321490 2.174711 14.615372 3.551707 15.304333 4.047721 13.188990 1.105342 15.446365 4.009271 12.090240 5.328861 10.685046 5.953609 9.682491 7.371527 8.257242 2.593689 13.883478 4.437923 3.888917 15.084397 16.345946 0.000000 5.041937 14.487938 2.733194 15.612874 2.166804 15.998938 2.810796 16.667812 4.053569 14.439305 1.103549 16.803727 4.552992 13.298090 6.024937 11.897100 6.903204 10.810053 8.357722 9.380313 3.124700 15.328770 3.868485 2.645290 16.486801 17.682986 1.786961 0.000000 5.729896 14.793747 3.483430 15.709144 2.166796 15.930694 3.180825 16.719529 4.735256 14.631228 1.105512 16.660202 5.171436 13.457090 6.432836 12.116705 7.308251 11.017351 8.639139 9.668501 2.584737 15.188763 3.949438 3.302686 16.552326 17.758684 1.790009 1.793771 0.000000 14.492125 5.041873 15.612455 2.732961 15.984251 2.166740 16.655391 2.810723 14.443698 4.053816 16.793894 1.103549 13.309106 4.552245 11.902654 6.035431 10.820702 6.906012 9.384959 8.368558 15.302860 3.124651 16.465952 17.675430 3.868447 2.645554 16.195179 17.495401 17.425572 0.000000 14.820427 5.729725 15.730314 3.483539 15.937381 2.166909 16.727867 3.181033 14.658297 4.735473 16.670950 1.105509 13.492144 5.170830 12.141882 6.456169 11.050121 7.321766 9.689401 8.668912 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13.804642 12.459139 1.771931 0.000000 10.575393 3.316619 11.580043 2.570160 11.982367 2.921951 12.682016 3.864092 10.433486 2.173958 12.767336 3.572166 9.242830 1.107383 7.876135 2.202913 6.736821 2.863150 5.337251 4.292767 11.362986 2.836623 12.576647 13.680770 4.326282 4.696658 12.170219 13.432692 13.449771 4.094986 4.482145 3.181367 9.382930 9.465761 0.000000 10.301494 2.956056 11.536100 2.909442 12.148281 3.924556 12.699036 4.374197 10.291450 2.136821 12.986859 4.542438 9.146236 1.109895 7.764064 2.178584 6.646088 2.761949 5.229668 4.217784 11.650492 4.191494 12.604633 13.643844 4.879921 4.999969 12.439955 13.537130 13.772451 4.669127 5.600141 4.268518 9.469330 9.223262 1.771154 0.000000 2.616263 9.421531 4.101612 10.294853 5.096092 10.909547 5.215158 11.611300 2.722246 9.169631 6.225958 11.515341 2.165912 7.825299 1.105930 6.697125 2.188687 5.296930 2.827428 4.265569 4.942232 10.551413 5.170698 6.073427 11.737359 12.476034 6.127039 6.577594 7.127281 11.974507 12.362160 10.840917 3.098233 2.549387 8.030110 7.707390 0.000000 3.167675 9.567736 3.949508 10.212690 4.439850 10.596561 4.906546 11.455283 2.855728 9.186928 5.584226 11.158718 2.181490 7.803255 1.108861 6.682623 2.182395 5.274586 2.802806 4.249874 3.938039 10.097704 4.797517 5.927314 11.558156 12.385354 5.417541 6.208836 6.320026 11.753560 11.893192 10.432415 2.534475 3.094117 7.798413 7.872582 1.771289 0.000000 9.572614 3.145596 10.207871 3.967742 10.578217 4.480969 11.444047 4.931096 9.187382 2.854322 11.140293 5.628205 7.804531 2.180801 6.683218 1.108780 5.275297 2.182625 4.250274 2.803485 10.070267 3.991459 11.543854 12.378076 4.819967 5.947761 10.413328 11.743513 11.867397 6.242895 6.370955 5.463922 7.801657 7.871625 2.534543 3.094464 7.051464 6.817087 0.000000 9.418520 2.616988 10.294429 4.106223 10.897796 5.116325 11.603326 5.229240 9.168095 2.725326 11.511029 6.238060 7.825575 2.166070 6.696820 1.105900 5.296596 2.188715 4.265386 2.826871 10.527075 4.977489 11.720996 12.475359 5.194371 6.078327 10.838484 11.981130 12.350883 6.577944 7.146455 6.137523 8.032353 7.705535 3.098328 2.550514 6.833346 7.050623 1.770641 0.000000 4.981098 7.968329 5.104402 8.980010 5.477147 9.424186 6.381192 10.069657 4.260194 7.820223 6.066099 10.283829 2.796745 6.675308 2.186065 5.276259 1.110654 4.252046 2.179854 2.809625 5.121665 8.833555 6.642934 7.272890 9.963891 11.067297 5.449286 6.634664 6.882430 10.934025 10.995312 9.763875 2.643675 3.059455 6.848926 6.999582 3.104924 2.551377 5.158443 5.479202 0.000000 4.652256 7.770999 5.241139 9.047188 6.041054 9.749490 6.636734 10.223483 4.183172 7.774947 6.688092 10.641433 2.800859 6.672591 2.179068 5.269408 1.110357 4.249022 2.178948 2.807163 5.944108 9.326035 6.926631 7.410351 10.151491 11.144178 6.184582 7.009689 7.655723 11.141316 11.474036 10.169305 3.210545 2.532328 7.082548 6.781245 2.535411 3.096573 5.444921 5.173949 1.776408 0.000000 7.978588 4.975765 8.967535 5.109343 9.388618 5.488199 10.046909 6.387089 7.819517 4.259538 10.246218 6.080720 6.675466 2.796489 5.275895 2.186048 4.251762 1.110666 2.809234 2.179798 8.783672 5.134035 9.937567 11.050227 6.646685 7.278861 9.724663 10.909079 10.945892 6.647234 6.898665 5.466108 6.850154 6.997790 2.641387 3.061630 5.479568 5.157435 2.551324 3.104936 4.444375 4.783719 0.000000 7.772663 4.661540 9.041228 5.235052 9.723660 6.037499 10.206054 6.634906 7.773091 4.184850 10.621742 6.675078 6.672989 2.800355 5.269119 2.179284 4.248949 1.110376 2.807116 2.178866 9.282768 5.948764 10.124293 11.135994 6.932369 7.403167 10.150785 11.136461 11.443361 6.990548 7.645560 6.168207 7.084278 6.779893 3.207739 2.533989 5.174102 5.443940 3.096867 2.536264 4.783909 4.439154 1.776402 0.000000 5.197418 6.962751 6.532419 7.737394 7.322974 8.418316 7.685624 9.086902 5.224350 6.633652 8.316925 9.037897 4.239408 5.268185 2.797820 4.247846 2.178299 2.810690 1.109805 2.180477 6.973732 8.154236 7.615184 8.594350 9.277381 9.918123 7.978682 8.777996 9.178341 9.446477 9.935477 8.419733 4.821084 4.429500 5.529389 5.112619 2.594837 3.113800 4.784211 4.453418 3.094153 2.532981 3.133622 2.579320 0.000000 5.497163 7.178427 6.427224 7.654465 6.869338 8.035186 7.470156 8.909362 5.290001 6.682485 7.829573 8.609783 4.240314 5.267268 2.806621 4.252341 2.180557 2.810920 1.110331 2.180793 6.291589 7.582154 7.362083 8.480185 9.067819 9.827455 7.427203 8.485567 8.548106 9.196765 9.374504 7.921136 4.467435 4.753735 5.222417 5.394417 3.156262 2.576012 4.451895 4.801041 2.535693 3.095188 2.581525 3.131422 1.775565 0.000000 7.183576 5.482702 7.649452 6.441358 8.019208 6.906913 8.899990 7.493297 6.682930 5.289745 8.592409 7.870076 5.268066 4.239740 4.252674 2.806335 2.811116 2.180504 2.180852 1.110327 7.559712 6.343061 9.057439 9.820554 7.386780 8.498292 7.902396 9.185448 9.351957 8.514276 8.598806 7.470122 5.225253 5.392664 4.466519 4.754900 4.801488 4.452049 2.576426 3.154837 2.582105 3.131468 2.535761 3.095097 3.096413 2.537497 0.000000 6.957549 5.196212 7.739407 6.538044 8.412436 7.347458 9.082730 7.702162 6.632192 5.226484 9.040491 8.334287 5.268790 4.239039 4.247697 2.798212 2.810748 2.178356 2.180470 1.109796 8.137369 7.015492 9.265123 9.920572 7.641576 8.601483 8.424795 9.458166 9.932984 8.781314 9.205284 7.994744 5.532342 5.111005 4.819881 4.430452 4.452995 4.783728 3.115045 2.594611 3.134097 2.579382 3.094154 2.532819 2.535975 3.096365 1.775547 0.000000 C16H28N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:11,12,19,20,17,18,15,16,13,14,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,19.1,20.1/rA:48O1O1NNCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10;s13;s14;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0411470 0.0529516 0.0528238 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= 15576 NPrTT= 77532 LenC2= 10691 LenP2D= 33017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.29D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 233 233 233 233 233 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -884.684473089846 -884.573900265250 0.110572824596 -884.966293093202 -0.392392827952 -885.057407220080 -0.091114126878 -885.193372884060 -0.135965663981 -885.199023908695 -0.005651024635 -885.199781905045 -0.000757996350 -885.199843408821 -0.000061503776 -885.199846285453 -0.000002876632 -885.199873536887 -0.000027251434 -885.199872501906 0.000001034981 -885.199873779234 -0.000001277328 -885.199873779065 0.000000000169 -885.199873790853 -0.000000011788 -885.199873791175 -0.000000000322 -885.199873791196 -0.000000000021 -885.199873791172 0.000000000025 -885.199873791 17 8.807393931686e+02 -4.818606949481e+03 1.673664537644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795782. IVT= 218758 IEndB= 218758 NGot= 939524096 MDV= 398215483 LenX= 398215483 LenY= 398149506 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549591128. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 2.04D+02 4.10D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 6.92D+01 1.56D+00. 144 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.34D-01 2.86D-02. 144 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 5.16D-05 6.28D-04. 64 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.13D-09 4.48D-06. 3 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 9.05D-14 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 643 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.482 -0.014 163.319 -3.557 -0.416 171.122 311.105 0.141 294.834 -10.773 -0.830 315.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3046.600S 2017-12-14T10:52:02.000+01:00 -18.73490 -18.73472 -14.02361 -14.02354 -9.99740 -9.99730 -9.96095 -9.96094 -9.94112 -9.94109 -9.90282 -9.90280 -9.90214 -9.90201 -9.88751 -9.88727 -9.88685 -9.88681 -9.88469 -9.88460 -0.94852 -0.94841 -0.89325 -0.89324 -0.73266 -0.72183 -0.70446 -0.69318 -0.68068 -0.66083 -0.64402 -0.62190 -0.58266 -0.54949 -0.54941 -0.53852 -0.51295 -0.51166 -0.50065 -0.50042 -0.44196 -0.44156 -0.42856 -0.42517 -0.42231 -0.41732 -0.39817 -0.39124 -0.38820 -0.37803 -0.37484 -0.36780 -0.36647 -0.36432 -0.36055 -0.34750 -0.33905 -0.33870 -0.33507 -0.33120 -0.31525 -0.31495 -0.30668 -0.29927 -0.29751 -0.29639 -0.29423 -0.28933 -0.28432 -0.27807 -0.27435 -0.27122 -0.26145 -0.21964 -0.21950 -0.19642 -0.19611 -0.03819 -0.03791 0.04768 0.04802 0.07588 0.07615 0.08518 0.08582 0.08859 0.09021 0.09187 0.09415 0.10424 0.10488 0.10987 0.11549 0.12320 0.12629 0.13847 0.13990 0.14275 0.14805 0.14815 0.15390 0.15600 0.15718 0.15986 0.16629 0.16829 0.17207 0.18308 0.18415 0.19144 0.19372 0.19516 0.19687 0.20013 0.20197 0.21217 0.21741 0.22083 0.23113 0.23532 0.23700 0.23953 0.23973 0.24324 0.25008 0.25094 0.25543 0.26319 0.26902 0.27421 0.28106 0.28865 0.28991 0.29965 0.30073 0.30837 0.30845 0.31163 0.31609 0.32550 0.33424 0.33652 0.33924 0.34800 0.35110 0.35699 0.36533 0.36872 0.37687 0.38366 0.39661 0.40401 0.40906 0.41292 0.41568 0.41695 0.42911 0.44970 0.45111 0.45148 0.46771 0.46905 0.47961 0.48345 0.48489 0.49632 0.50969 0.51908 0.52319 0.52866 0.53903 0.55645 0.56333 0.57578 0.59101 0.64839 0.65518 0.66179 0.70202 0.72175 0.74926 0.76385 0.81002 0.81409 0.82901 0.83205 0.85830 0.86118 0.86775 0.86954 0.87518 0.87570 0.90756 0.92200 0.92548 0.93184 0.94325 0.94821 0.95091 0.96809 0.98170 0.98922 0.99611 1.01087 1.02164 1.02683 1.04553 1.06218 1.06347 1.06743 1.07790 1.08102 1.10079 1.12641 1.13679 1.13825 1.15263 1.15647 1.16548 1.17186 1.17446 1.19263 1.20520 1.22016 1.22290 1.27313 1.28939 1.30182 1.32327 1.35885 1.39819 1.40797 1.46099 1.55227 1.67959 1.68203 22.41538 22.43076 22.44734 22.46336 22.52769 22.56421 22.56956 22.57457 22.60531 22.61869 22.61905 22.63956 22.66589 22.68169 22.69043 22.69434 31.49345 31.49453 41.55444 41.55533 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.231844 -0.231637 -0.129038 -0.128931 -0.075568 -0.075706 -0.435523 -0.435967 0.127106 0.127159 -0.691233 -0.691284 -0.503209 -0.503844 -0.373048 -0.372200 -0.372615 -0.372595 -0.384174 -0.384218 0.243756 0.243637 0.252488 0.234719 0.252519 0.234742 0.223437 0.232155 0.218400 0.232124 0.218384 0.223460 0.218383 0.239680 0.218538 0.240274 0.235998 0.197376 0.197917 0.235513 0.189258 0.192589 0.188997 0.192374 0.199126 0.191614 0.191739 0.199173 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.231844 -0.231637 -0.129038 -0.128931 0.168188 0.167931 0.051684 0.051294 0.127106 0.127159 -0.017241 -0.017317 -0.045145 -0.045033 0.060326 0.061230 0.009232 0.008776 0.006566 0.006695 0.00000 1.22542132e-02 2.56592974e+00 9.45114903e-02 2.51481931e+02 -1.41772529e-02 1.63319421e+02 -3.55697958e+00 -4.15889564e-01 1.71122237e+02 -6.0911 -2.8861 -0.0015 0.0007 0.0012 4.8068 10.3928 16.0568 23.7743 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 6.1539 15.5158 23.7400 26.9590 46.2577 58.5974 61.2349 81.1951 85.0473 97.4666 105.8285 107.6154 115.1523 144.8622 148.1937 153.7750 162.2073 170.6344 195.2563 206.7884 215.6826 279.4126 307.6726 318.9711 319.5670 361.8562 389.1429 403.0885 443.6706 446.6617 486.8051 572.0850 572.3533 576.3002 581.5282 722.0688 725.7506 734.6110 739.0729 743.3237 782.4269 798.6379 801.4283 846.2801 889.5369 890.4644 909.7333 913.2964 921.7491 969.9490 984.1555 996.0348 1008.5309 1012.4059 1024.1604 1025.3245 1049.9959 1064.0637 1079.2351 1080.1239 1080.8989 1081.0394 1091.7694 1098.0505 1104.3853 1109.8846 1110.7562 1133.3389 1135.0394 1151.2329 1152.0341 1174.7450 1177.4873 1198.3041 1209.4754 1232.6728 1244.0002 1263.3927 1274.3579 1282.0389 1284.6278 1296.4362 1297.2630 1299.4445 1317.7729 1331.7040 1344.9477 1355.2575 1356.9589 1359.3209 1389.4709 1389.8376 1409.8682 1410.8091 1442.6132 1443.8371 1462.2284 1462.3279 1462.9538 1463.2526 1467.2379 1474.0038 1474.2159 1475.1152 1475.4769 1475.7183 1484.1920 1489.3878 1595.3621 1595.5573 2949.1457 2951.1150 2953.8085 2963.0391 2970.7071 2972.0080 2981.6989 2982.0890 2985.3472 2985.6189 2987.3637 2993.6543 3009.8971 3023.2755 3025.2796 3034.7665 3059.1061 3060.5526 3067.8735 3068.3791 3074.8408 3075.1490 3077.1047 3077.2205 3099.5112 3099.7367 3179.1774 3179.6555 4.4028 4.7062 4.5852 3.1441 3.0820 1.9442 3.2878 3.9177 2.8836 3.2486 2.4053 2.4183 4.6394 1.9539 2.3886 2.9766 1.8836 1.5244 3.0740 1.5427 1.7355 4.2109 4.2427 3.4516 3.4967 3.2650 2.3176 2.5822 3.5038 3.4533 3.1037 3.9426 4.0178 2.9043 2.8629 1.0625 1.0975 5.0826 4.6560 1.1938 1.4455 2.4489 2.0966 1.3859 1.2200 1.2156 2.4013 3.1020 1.5817 3.7827 3.5130 1.4725 4.1002 2.4004 1.2757 1.3253 3.2427 2.6515 1.5608 1.4482 1.9607 2.0904 3.6230 1.6036 1.5210 1.4589 1.4514 1.5645 1.5392 1.9628 1.9592 2.1960 2.2657 1.5050 1.3573 1.3524 1.3579 1.2457 1.3273 1.0567 1.1261 1.1122 1.1521 1.4327 1.5531 1.6387 1.6294 1.6559 1.6876 1.6659 1.3411 1.3261 2.3004 2.3180 1.0881 1.0879 1.0704 1.0491 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