Gaussian 09 GINC-KIMIK2019 CBGUSER 000294463 EM64L-G09RevD.01 17-Apr-2018 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 316.1875999999998 0 1 AuxInfo=1/0/N:23,21,24,20,15,22,17,14,18,13,11,19,16,12,10,8,9,7,6,5,4,3,2,1/CRV:6.3,7.3,9.3,12.3,13.3,17.2,18.2,19.2/rA:46OOOONN2N2NN2NCCCCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s8;s20;s7s9;s21;s10s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;s20;s20;s21;s21;s22;s23;s23;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14967.inp" -scrdir="/scratch/" chk=000294463.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 000294463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 20 20 21 21 21 22 23 23 23 24 24 12 14 11 31 13 32 15 34 12 16 17 17 18 16 22 19 20 35 19 22 24 45 46 12 13 25 26 14 27 15 28 29 30 18 33 19 21 36 37 23 38 39 40 24 41 42 43 44 1.4293 1.4563 1.4255 0.9839 1.4308 0.9813 1.4271 0.9792 1.474 1.4032 1.4423 1.3326 1.4087 1.3721 1.3621 1.3705 1.4812 1.0207 1.3838 1.3688 1.4847 1.0153 1.0151 1.5576 1.5506 1.1102 1.1199 1.5456 1.1096 1.5358 1.116 1.1126 1.1031 1.4365 1.0873 1.4307 1.538 1.1131 1.1179 1.5314 1.1071 1.1102 1.104 1.5413 1.1078 1.1067 1.113 1.1133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 12 12 16 17 16 19 19 20 19 24 24 45 2 2 2 12 12 13 1 1 1 5 5 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 29 5 5 7 5 5 6 6 6 16 8 8 9 8 8 8 21 21 36 20 20 20 23 23 38 7 7 9 21 21 21 24 24 41 10 10 10 23 23 43 1 2 3 4 5 5 5 6 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 31 32 34 16 17 17 18 22 20 35 35 22 45 46 46 12 13 25 13 25 25 5 11 26 11 26 26 11 14 27 14 27 27 13 15 28 15 28 28 14 29 30 29 30 30 7 18 18 6 33 33 16 19 19 9 18 18 21 36 37 36 37 37 23 38 39 38 39 39 9 40 40 24 41 42 41 42 42 23 43 44 43 44 44 111.7011 110.7075 110.9864 110.8448 125.8557 127.8224 106.0002 106.0295 113.1281 123.0359 118.1928 117.661 118.9586 110.9486 110.9901 107.0444 110.4862 105.1487 110.0359 104.8085 113.2449 112.7236 108.2331 107.4222 105.0947 110.0806 110.3595 115.2826 109.3141 104.745 110.6583 106.0413 111.3963 114.3391 107.2829 104.5493 106.856 114.6508 111.4098 111.464 109.9688 103.3901 110.6357 110.1522 113.2153 109.0261 129.5193 105.7221 124.7129 112.0791 120.687 127.2281 110.1558 132.6906 117.1535 120.6535 120.9892 118.3277 111.1204 107.7834 109.7549 111.0046 110.1108 106.9511 110.8354 110.4358 109.3547 110.2249 110.0377 105.8305 127.6956 116.6556 115.6485 110.9837 109.8098 110.1466 109.8787 109.9355 105.9648 114.2897 107.8956 107.9367 110.2057 110.1463 106.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 14 12 12 12 31 31 31 32 32 32 34 34 34 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 22 22 16 16 20 20 35 35 19 19 19 35 35 35 22 22 19 19 45 45 45 46 46 46 2 2 2 13 13 13 25 25 25 2 2 2 12 12 12 25 25 25 3 3 3 11 11 11 27 27 27 1 1 1 13 13 13 28 28 28 5 5 7 7 6 6 16 16 8 8 8 36 36 36 37 37 37 20 20 20 38 38 38 39 39 39 21 21 21 41 41 41 42 42 42 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 22 22 19 19 19 19 20 20 20 20 20 20 19 19 22 22 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 11 26 13 15 28 12 13 25 11 14 27 14 29 30 1 11 26 1 11 26 7 18 7 18 6 33 6 33 5 33 16 19 5 18 9 40 9 18 9 18 21 36 37 21 36 37 8 18 7 40 23 43 44 23 43 44 1 5 26 1 5 26 1 5 26 3 14 27 3 14 27 3 14 27 1 15 28 1 15 28 1 15 28 4 29 30 4 29 30 4 29 30 6 19 6 19 8 9 8 9 23 38 39 23 38 39 23 38 39 24 41 42 24 41 42 24 41 42 10 43 44 10 43 44 10 43 44 -101.8672 16.9651 140.2124 -10.8855 -133.0283 108.7005 71.853 -175.5768 -53.9285 -81.872 164.8609 41.1717 -67.4925 174.9077 58.3097 -113.08 129.7864 1.4203 59.4774 -57.6562 173.9777 -7.4744 174.9321 178.636 1.0425 -174.9342 5.8805 -1.2043 179.6104 0.8071 179.9272 -0.1134 179.8268 -178.1959 -1.0143 0.4102 -179.8222 -7.1943 174.8151 -174.8524 7.157 -92.7656 145.4022 29.265 74.9541 -46.8782 -163.0154 -176.8843 1.1588 -0.5293 179.7011 -60.2735 176.775 62.6321 58.6111 -64.3404 -178.4833 96.9521 -145.4108 -19.796 -15.8359 101.8011 -132.584 -139.0939 -21.4569 104.158 140.2837 -107.2964 17.6798 -103.1899 9.2301 134.2063 20.4031 132.8231 -102.2007 115.7973 -128.5919 -0.8299 0.2321 115.8429 -116.3951 -122.9079 -7.2971 120.465 -150.572 -37.2558 85.1055 92.2464 -154.4374 -32.0762 -35.4881 77.828 -159.8107 -0.6164 179.433 -178.3581 1.6913 -3.5781 178.3857 176.3588 -1.6774 -177.4065 -54.958 61.1099 -57.4705 64.9779 -178.9541 60.7701 -176.7814 -60.7135 179.766 -58.5493 57.7815 57.1948 178.8796 -64.7896 -59.1529 62.5319 178.8627 179.3796 -58.9299 57.6802 57.7351 179.4257 -63.9642 -58.513 63.1776 179.7877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 13439 LenP2D= 41603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.36D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00228 0.00234 0.00256 0.00320 0.00439 0.00461 0.00563 0.00694 0.00904 0.01010 0.01094 0.01315 0.01705 0.01733 0.01946 0.01991 0.02166 0.02226 0.02495 0.02948 0.03298 0.03356 0.03458 0.03568 0.03619 0.03701 0.04066 0.04182 0.04355 0.04776 0.04811 0.05053 0.05205 0.05258 0.05325 0.05481 0.05584 0.05702 0.05849 0.06115 0.06270 0.06529 0.07207 0.07793 0.07966 0.08179 0.08343 0.09469 0.09768 0.09886 0.10873 0.12109 0.12215 0.12449 0.13093 0.13129 0.13921 0.14025 0.15107 0.15787 0.15964 0.16000 0.16038 0.16300 0.16604 0.17712 0.17871 0.19983 0.21433 0.21761 0.21945 0.21994 0.22075 0.22239 0.23115 0.23763 0.24028 0.24674 0.25100 0.25130 0.25776 0.26739 0.27056 0.28380 0.28479 0.28630 0.29572 0.30196 0.31650 0.31812 0.31934 0.32048 0.32247 0.32282 0.32314 0.32435 0.32582 0.32688 0.32848 0.32885 0.32946 0.33011 0.33212 0.33399 0.33473 0.33862 0.34359 0.35323 0.35451 0.36054 0.38835 0.39552 0.39916 0.41391 0.42307 0.43506 0.44212 0.44478 0.44862 0.45110 0.46390 0.48269 0.49466 0.50692 0.51149 0.51228 0.51869 0.52518 0.54069 0.71409 2.31307 RFO step: Lambda=-3.03063714D-08. 1 2 0.00035879 0.00000012 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.77672 2.84100 2.71895 1.94000 2.75968 1.87253 2.77146 1.88340 2.79282 2.64051 2.65597 2.54778 2.65815 2.59603 2.58726 2.57881 2.78327 1.93333 2.60950 2.57258 2.78617 1.93595 1.93604 2.94754 2.89715 2.10356 2.09427 2.91364 2.10017 2.89494 2.09398 2.08253 2.09919 2.67734 2.05220 2.70249 2.92388 2.09258 2.08409 2.92029 2.09699 2.09264 2.06692 2.93830 2.09747 2.09903 2.09350 2.09284 1.88417 1.83475 1.89662 1.89978 2.17279 2.24624 1.86014 1.81849 1.95543 2.17005 2.02603 2.08536 2.07564 1.99663 1.99714 1.95240 1.99753 1.95380 1.95704 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0.00005 0.00065 0.00065 0.00065 0.00065 0.00065 0.00065 0.00065 0.00065 0.00065 0.00008 0.00011 0.00010 0.00009 0.00011 0.00010 0.00008 0.00010 0.00010 -0.00012 0.00010 0.00005 0.00014 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00009 -0.00004 0.00010 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00009 0.00005 0.00000 0.00000 0.00004 0.00000 0.00002 0.00000 0.00010 -0.00010 0.00002 -0.00003 -0.00005 -0.00022 0.00011 0.00003 0.00012 0.00000 -0.00006 -0.00003 -0.00001 -0.00008 -0.00001 0.00019 0.00005 0.00010 0.00002 -0.00005 -0.00014 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 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-0.00047 -0.00034 -0.00022 -0.00032 -0.00041 -0.00029 -0.00039 -0.00010 -0.00003 -0.00005 0.00001 0.00004 0.00006 -0.00004 -0.00002 0.00013 0.00013 0.00013 0.00015 0.00015 0.00014 0.00014 0.00014 0.00013 0.00089 0.00090 0.00091 0.00089 0.00090 0.00091 0.00090 0.00091 0.00091 0.00016 0.00019 0.00020 0.00016 0.00018 0.00019 0.00015 0.00018 0.00018 2.77660 2.84110 2.71900 1.94015 2.75969 1.87251 2.77147 1.88341 2.79286 2.64047 2.65596 2.54780 2.65816 2.59603 2.58727 2.57881 2.78326 1.93333 2.60952 2.57257 2.78618 1.93596 1.93605 2.94756 2.89711 2.10356 2.09428 2.91360 2.10017 2.89490 2.09397 2.08253 2.09920 2.67733 2.05220 2.70248 2.92387 2.09259 2.08408 2.92029 2.09698 2.09265 2.06692 2.93829 2.09747 2.09903 2.09350 2.09284 1.88420 1.83466 1.89658 1.89988 2.17276 2.24627 1.86015 1.81850 1.95544 2.17007 2.02603 2.08534 2.07566 1.99663 1.99713 1.95240 1.99744 1.95385 1.95704 1.75301 1.89209 1.89811 1.91474 1.86902 1.90405 1.95410 1.90042 1.92090 2.01541 1.89878 1.92999 1.78814 1.89468 1.93207 1.80890 1.92870 1.91165 1.98970 1.90879 1.91301 1.90636 1.85340 1.95065 1.93731 1.91685 1.89875 2.24667 1.83912 2.19739 1.96821 2.11648 2.19833 1.93874 2.30530 2.03915 2.09873 2.11743 2.06699 1.97571 1.89256 1.87044 1.91739 1.91561 1.88977 1.95355 1.91399 1.89755 1.91258 1.91903 1.86499 2.23174 2.02706 2.02439 1.96901 1.91416 1.91732 1.90077 1.89931 1.85998 2.02132 1.88641 1.88621 1.90482 1.90427 1.85359 -2.23414 -0.10981 1.96865 -0.35211 -2.49057 1.68337 1.14292 3.12281 -1.02145 -1.04065 -3.03875 1.11905 -0.69996 -2.79029 1.42476 2.89355 0.82101 -1.30700 -0.35735 -2.42989 1.72528 -0.08401 3.05822 -3.13666 0.00557 -3.05788 0.10229 -0.01024 -3.13326 0.01011 3.13209 -0.00631 3.13487 3.14019 -0.00216 0.00376 -3.14131 -0.03225 3.11892 -3.10977 0.04140 -1.72776 2.42315 0.38675 1.34772 -0.78456 -2.82095 -3.12936 0.00293 -0.00436 3.14071 -1.15148 2.98922 0.99013 1.13370 -1.00878 -3.00788 2.62089 -1.56289 0.55335 0.52508 2.62449 -1.54246 -1.46364 0.63577 2.75200 1.36910 -2.85328 -0.80903 -2.78716 -0.72635 1.31790 -0.80302 1.25779 -2.98114 2.82348 -1.36223 0.78599 0.68175 2.77923 -1.35573 -1.33559 0.76189 2.91011 -3.03221 -0.99441 1.10596 1.22215 -3.02324 -0.92286 -0.92378 1.11402 -3.06879 0.00035 -3.14090 -3.14063 0.00131 -0.01055 3.14045 3.13061 -0.00158 -3.11720 -0.99069 1.04265 -0.99884 1.12767 -3.12218 1.07716 -3.07952 -1.04618 3.12887 -1.03231 1.00647 1.00155 3.12356 -1.12085 -1.04337 1.07863 3.11741 3.13375 -1.01669 1.00170 1.00418 3.13692 -1.12787 -1.01688 1.11587 3.13426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.001750 0.000359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.535813e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 20 20 21 21 21 22 23 23 23 24 24 12 14 11 31 13 32 15 34 12 16 17 17 18 16 22 19 20 35 19 22 24 45 46 12 13 25 26 14 27 15 28 29 30 18 33 19 21 36 37 23 38 39 40 24 41 42 43 44 1.4694 1.5034 1.4388 1.0266 1.4604 0.9909 1.4666 0.9967 1.4779 1.3973 1.4055 1.3482 1.4066 1.3738 1.3691 1.3646 1.4728 1.0231 1.3809 1.3613 1.4744 1.0245 1.0245 1.5598 1.5331 1.1132 1.1082 1.5418 1.1114 1.5319 1.1081 1.102 1.1108 1.4168 1.086 1.4301 1.5472 1.1073 1.1029 1.5453 1.1097 1.1074 1.0938 1.5549 1.1099 1.1108 1.1078 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 11 13 15 12 12 16 17 16 19 19 20 19 24 24 45 2 2 2 12 12 13 1 1 1 5 5 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 29 5 5 7 5 5 6 6 6 16 8 8 9 8 8 8 21 21 36 20 20 20 23 23 38 7 7 9 21 21 21 24 24 41 10 10 10 23 23 43 1 2 3 4 5 5 5 6 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 31 32 34 16 17 17 18 22 20 35 35 22 45 46 46 12 13 25 13 25 25 5 11 26 11 26 26 11 14 27 14 27 27 13 15 28 15 28 28 14 29 30 29 30 30 7 18 18 6 33 33 16 19 19 9 18 18 21 36 37 36 37 37 23 38 39 38 39 39 9 40 40 24 41 42 41 42 42 23 43 44 43 44 44 107.9552 105.1233 108.6686 108.8495 124.4916 128.7 106.5781 104.1921 112.0381 124.3345 116.0828 119.4824 118.9254 114.3987 114.4278 111.8643 114.4499 111.9444 112.1304 100.4399 108.4065 108.7534 109.7056 107.0872 109.0882 111.9674 108.885 110.0609 115.4771 108.8051 110.5741 102.4508 108.5506 110.6993 103.6459 110.5082 109.5301 114.0061 109.3664 109.5968 109.2235 106.1862 111.7624 111.0025 109.8353 108.7894 128.7262 105.3729 125.9008 112.7711 121.2652 125.9541 111.0824 132.0825 116.835 120.2483 121.3196 118.4299 113.1994 108.4348 107.1695 109.8585 109.7551 108.2766 111.9297 109.6632 108.7219 109.5832 109.9519 106.856 127.8703 116.1416 115.9878 112.8163 109.673 109.8548 108.9055 108.8228 106.5685 115.8125 108.0826 108.0737 109.1378 109.1068 106.203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 14 14 14 12 12 12 31 31 31 32 32 32 34 34 34 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 22 22 16 16 20 20 35 35 19 19 19 35 35 35 22 22 19 19 45 45 45 46 46 46 2 2 2 13 13 13 25 25 25 2 2 2 12 12 12 25 25 25 3 3 3 11 11 11 27 27 27 1 1 1 13 13 13 28 28 28 5 5 7 7 6 6 16 16 8 8 8 36 36 36 37 37 37 20 20 20 38 38 38 39 39 39 21 21 21 41 41 41 42 42 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 22 22 19 19 19 19 20 20 20 20 20 20 19 19 22 22 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 11 26 13 15 28 12 13 25 11 14 27 14 29 30 1 11 26 1 11 26 7 18 7 18 6 33 6 33 5 33 16 19 5 18 9 40 9 18 9 18 21 36 37 21 36 37 8 18 7 40 23 43 44 23 43 44 1 5 26 1 5 26 1 5 26 3 14 27 3 14 27 3 14 27 1 15 28 1 15 28 1 15 28 4 29 30 4 29 30 4 29 30 6 19 6 19 8 9 8 9 23 38 39 23 38 39 23 38 39 24 41 42 24 41 42 24 41 42 10 43 44 10 43 44 10 43 -128.0181 -6.2963 112.7891 -20.1712 -142.7044 96.4562 65.4871 178.927 -58.5238 -59.5619 -174.0528 64.1676 -40.1426 -159.9083 81.602 165.7882 47.037 -74.8942 -20.4853 -139.2366 98.8323 -4.8228 175.2107 -179.7178 0.3157 -175.1944 5.8671 -0.5865 -179.5251 0.5822 179.4614 -0.3668 179.6141 179.9142 -0.1257 0.2208 -179.9861 -1.8498 178.6976 -178.177 2.3705 -98.9631 138.8667 22.1888 77.2473 -44.9229 -161.6009 -179.2989 0.1693 -0.2548 179.9518 -65.956 171.2902 56.7501 64.9757 -57.7782 -172.3182 150.1685 -89.5421 31.7131 30.0887 150.3781 -88.3667 -83.8557 36.4337 157.6888 78.4228 -163.4859 -46.3625 -159.7085 -41.6172 75.5061 -46.0284 72.0629 -170.8137 161.7806 -78.0356 45.0382 39.0604 159.2442 -77.6819 -76.516 43.6679 166.7417 -173.7045 -56.9544 63.394 70.0436 -173.2064 -52.858 -52.9048 63.8452 -175.8064 0.0259 -179.9582 -179.9418 0.0741 -0.607 179.9308 179.373 -0.0892 -178.6101 -56.7697 59.7322 -57.2381 64.6023 -178.8958 61.7086 -176.451 -59.9491 179.2199 -59.1986 57.6144 57.3336 178.9151 -64.2719 -59.8322 61.7493 178.5622 179.5412 -58.2633 57.3819 57.5264 179.7219 -64.6328 -58.2713 63.9242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.1875999999998 AuxInfo=1/0/N:23,21,24,20,15,22,17,14,18,13,11,19,16,12,10,8,9,7,6,5,4,3,2,1/CRV:6.3,7.3,9.3,12.3,13.3,17.2,18.2,19.2/rA:46OOOONN2N2NN2NCCCCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s8;s20;s7s9;s21;s10s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;s20;s20;s21;s21;s22;s23;s23;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.202588 0.000000 3.318086 3.509607 0.000000 3.575813 5.030829 3.885444 0.000000 2.352424 3.648310 3.599934 5.634258 0.000000 4.220803 5.708471 4.451447 6.926151 2.302395 0.000000 4.080789 4.927292 6.036833 7.654145 2.510395 3.648425 0.000000 6.746898 8.158643 7.518135 9.785809 4.700434 3.095394 4.244273 0.000000 6.063503 7.158037 7.576626 9.519343 4.124024 3.786038 2.451281 2.393149 0.000000 12.733859 13.274073 13.126510 15.933146 10.476330 9.083085 9.291781 6.332551 7.037723 0.000000 2.408837 1.425486 2.432951 4.635299 2.485026 4.383449 4.325826 7.034547 6.345717 12.420176 0.000000 1.429340 2.452036 3.299233 4.732659 1.473951 3.721635 3.146063 6.131694 5.260413 11.795338 1.557648 0.000000 2.418084 2.364699 1.430780 3.322228 3.326344 4.863898 5.531839 7.807654 7.434601 13.479819 1.550649 2.462815 0.000000 1.456278 3.292250 2.358348 2.427356 3.235695 4.751065 5.364892 7.608526 7.236406 13.624228 2.473469 2.388117 1.545628 0.000000 2.367072 3.895256 3.574416 1.427068 4.585066 6.209739 6.411010 8.959785 8.426132 15.020981 3.580389 3.505335 2.593776 1.535774 0.000000 3.445490 4.636489 4.967348 6.898107 1.403189 2.332961 1.372141 3.715729 2.743835 9.343027 3.684529 2.562107 4.702710 4.546184 5.792723 0.000000 3.072718 4.542917 3.230692 5.712459 1.442348 1.332565 3.623084 4.345551 4.545564 10.273489 3.166327 2.619204 3.537572 3.471691 4.964772 2.272672 0.000000 4.400571 5.770295 5.353908 7.579155 2.263855 1.408696 2.488261 2.438091 2.416756 8.386177 4.635479 3.699136 5.450901 5.291123 6.653661 1.436549 2.190172 0.000000 5.680119 6.982112 6.772122 8.933699 3.603201 2.600832 2.874747 1.370516 1.383820 7.138174 5.950962 4.963914 6.857978 6.670447 7.980346 2.446725 3.603372 1.430684 0.000000 8.115355 9.438166 8.976891 11.225581 6.069756 4.571915 5.193764 1.481238 2.888058 5.068255 8.388325 7.462477 9.240960 9.045084 10.367663 4.953027 5.813395 3.817721 2.507153 0.000000 8.955034 9.829157 9.446526 12.087305 6.733064 5.241912 5.863179 2.490205 3.641744 3.877847 8.836400 8.119069 9.786045 9.816586 11.212686 5.656423 6.459371 4.563429 3.358577 1.537964 0.000000 5.351890 6.238206 7.207862 8.910613 3.645727 4.110740 1.362072 3.630555 1.368773 8.167875 5.622790 4.479322 6.823847 6.634260 7.701149 2.281714 4.481917 2.726240 2.371221 4.256715 4.923088 0.000000 10.382658 11.256888 10.976709 13.557460 8.192589 6.743084 7.097701 3.841120 4.748961 2.542160 10.311480 9.553802 11.294529 11.295555 12.665422 7.047222 7.968417 6.014179 4.718820 2.527025 1.531375 6.005957 0.000000 11.343741 11.866576 11.647692 14.507317 9.062542 7.650351 8.018704 5.021591 5.827533 1.484739 10.981330 10.394574 12.020191 12.193848 13.609492 7.977258 8.827515 6.993481 5.808412 3.897758 2.531998 6.978251 1.541261 0.000000 3.298132 2.085391 2.509132 5.508522 2.566660 4.059036 4.370209 6.646173 6.123199 11.744780 1.110166 2.241355 2.228664 3.333869 4.580292 3.631934 2.991015 4.373182 5.645551 7.973517 8.254859 5.543446 9.737842 10.291922 0.000000 2.032492 2.586389 4.352371 5.362238 2.139025 4.421047 2.739703 6.398141 5.111154 11.833416 2.273899 1.119945 3.353133 3.217720 4.004928 2.687058 3.511656 4.052766 5.115113 7.610163 8.274990 4.094510 9.633842 10.484412 2.948301 0.000000 3.227235 2.381427 2.097242 3.241839 4.356240 5.956873 6.411721 8.886298 8.425617 14.453861 2.211567 3.323215 1.109568 2.243595 2.675617 5.697687 4.636123 6.517248 7.910597 10.308521 10.810097 7.733845 12.315803 12.993553 2.871895 4.020775 0.000000 2.075760 4.259747 2.342730 2.553693 3.411945 4.387233 5.695717 7.303028 7.267628 13.438311 3.216943 3.023700 2.212194 1.116020 2.204185 4.690790 3.208396 5.149902 6.527578 8.763331 9.587441 6.859234 11.069014 12.007545 3.846037 3.967131 2.996042 0.000000 2.440282 4.552246 4.468887 2.002428 4.776590 6.390420 6.317114 8.921893 8.293493 15.055257 4.240251 3.764190 3.504889 2.184892 1.112576 5.815173 5.253168 6.698606 7.933153 10.279432 11.242414 7.546017 12.645734 13.682542 5.271431 4.077122 3.721580 2.670053 0.000000 2.868734 3.438648 3.937577 2.088736 5.003373 6.854428 6.655289 9.574673 8.840699 15.472127 3.541174 3.712405 2.725292 2.216058 1.103067 6.187921 5.570559 7.193668 8.508484 10.960905 11.729212 7.990990 13.178989 14.060644 4.588940 4.026033 2.436691 3.121265 1.804091 0.000000 3.760596 0.983863 4.278684 5.963263 3.776399 5.845208 4.580928 8.012543 6.812436 12.810870 1.997955 2.741373 3.252739 4.116767 4.762206 4.509028 4.818402 5.704640 6.787718 9.202435 9.507827 5.822870 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AuxInfo=1/0/N:23,21,24,20,15,22,17,14,18,13,11,19,16,12,10,8,9,7,6,5,4,3,2,1/CRV:6.3,7.3,9.3,12.3,13.3,17.2,18.2,19.2/rA:46OOOONN2N2NN2NCCCCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s8;s20;s7s9;s21;s10s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;s20;s20;s21;s21;s22;s23;s23;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.684105 0.000000 3.672348 3.177636 0.000000 3.773098 5.549061 2.968910 0.000000 2.409922 3.301424 4.843073 5.956772 0.000000 4.224824 5.437437 6.924591 7.761508 2.293457 0.000000 4.490899 2.719135 5.397685 7.466320 2.498281 3.650435 0.000000 7.004710 6.864569 8.973995 10.432922 4.673550 3.084611 4.236962 0.000000 6.460994 5.143401 7.666477 9.650779 4.102843 3.779206 2.452775 2.380685 0.000000 12.903446 11.962295 13.866313 15.777391 10.651151 9.245339 9.467963 6.405217 7.170821 0.000000 2.436965 1.438808 2.531636 4.499944 2.518276 4.727681 3.028594 6.671267 5.368238 12.008643 0.000000 1.469378 2.522063 3.722547 4.790245 1.477899 3.723382 3.098587 6.102051 5.219929 11.967784 1.559772 0.000000 2.393984 2.463587 1.460361 3.090425 3.668616 5.858148 4.555014 8.092071 6.896209 13.440090 1.533106 2.376957 0.000000 1.503393 3.698115 2.441625 2.444836 3.513256 5.411117 5.156207 8.038146 7.281873 13.587735 2.397277 2.404421 1.541834 0.000000 2.494146 4.924698 3.164637 1.466596 4.837965 6.625992 6.592988 9.412414 8.744803 15.068484 3.787578 3.663210 2.577976 1.531937 0.000000 3.737889 3.331626 5.495158 7.087038 1.397297 2.328012 1.373763 3.691576 2.727540 9.500649 3.047232 2.544691 4.484648 4.662683 6.075403 0.000000 2.899750 4.698499 5.874940 6.492923 1.405479 1.348229 3.593614 4.339512 4.524749 10.460032 3.787286 2.599424 4.724984 4.153875 5.306647 2.246882 0.000000 4.597458 4.743675 6.716550 8.073185 2.238157 1.406634 2.485377 2.436461 2.415028 8.550305 4.358473 3.671170 5.724718 5.650118 7.016894 1.416786 2.173998 0.000000 5.972128 5.510989 7.740184 9.357371 3.577800 2.592330 2.872563 1.364648 1.380886 7.272643 5.395595 4.929961 6.856824 6.946347 8.360625 2.425233 3.588319 1.430096 0.000000 8.411488 7.899534 10.141716 11.779978 6.045415 4.557117 5.197293 1.472842 2.891341 5.128725 7.867719 7.431455 9.336708 9.392996 10.802394 4.934404 5.804067 3.818232 2.509741 0.000000 9.113133 8.576653 10.539690 12.232403 6.830680 5.338806 5.974491 2.521641 3.731719 3.923012 8.471238 8.210898 9.906764 9.939100 11.384443 5.749349 6.569971 4.672821 3.453381 1.547249 0.000000 5.801033 3.903703 6.605532 8.783192 3.632127 4.106412 1.369119 3.612995 1.361350 8.315077 4.346929 4.438620 5.875051 6.481187 7.939750 2.274463 4.456186 2.720981 2.361904 4.252580 5.014598 0.000000 10.601840 9.816167 11.892691 13.706350 8.285165 6.837801 7.200546 3.883630 4.830413 2.566686 9.836734 9.638412 11.300199 11.414485 12.876178 7.133030 8.076446 6.116455 4.805508 2.562819 1.545349 6.088426 0.000000 11.484017 10.710223 12.530236 14.357478 9.263391 7.836601 8.219065 5.103166 5.980776 1.474380 10.668517 10.594234 12.080926 12.170172 13.639933 8.160193 9.039349 7.182412 5.964222 3.957253 2.582497 7.147273 1.554882 0.000000 2.874080 2.125088 2.695479 4.758736 2.595490 4.493808 2.997122 6.289011 5.076098 11.318428 1.113158 2.183686 2.164915 2.709950 4.211432 2.947544 3.708870 4.102718 5.067973 7.452169 7.874661 4.171888 9.251067 9.961237 0.000000 2.110055 2.628278 4.281639 5.276609 2.114861 4.210608 3.318194 6.439827 5.457784 12.439121 2.201584 1.108241 2.861075 3.093667 4.070069 2.949941 3.166874 4.084473 5.258623 7.728036 8.667698 4.618934 10.040843 11.107512 3.079644 0.000000 2.783519 2.613049 2.123320 3.333662 4.156626 6.416114 4.946256 8.648543 7.366489 14.155858 2.160941 2.712941 1.111364 2.196299 2.734466 4.967583 5.249790 6.261336 7.385210 9.886694 10.581713 6.277703 11.949921 12.819570 3.074387 2.756988 0.000000 2.145196 4.156838 2.574111 2.637967 3.720305 5.351825 5.333790 7.909762 7.275467 13.175001 2.771833 2.964253 2.176741 1.108086 2.171031 4.782518 4.203469 5.633577 6.888119 9.242640 9.626329 6.571026 11.110213 11.744197 2.620723 3.873052 3.096619 0.000000 2.735234 5.775780 4.147690 2.065540 5.093492 6.582769 7.129555 9.517269 9.120753 15.242182 4.536985 4.129150 3.527585 2.184366 1.102029 6.422606 5.270072 7.184609 8.577937 10.947849 11.518769 8.449314 13.040417 13.791207 4.853871 4.571719 3.747312 2.546521 0.000000 2.772855 4.907302 3.550999 2.143111 5.081460 6.982303 6.732714 9.741892 8.971740 15.568692 3.993670 3.765203 2.780357 2.176158 1.110844 6.298264 5.644021 7.314229 8.648487 11.125789 11.831179 8.100920 13.301691 14.159302 4.664325 3.861352 2.475802 3.091629 1.799177 0.000000 4.076375 1.026606 4.054616 6.398360 3.021605 4.915595 1.769717 5.990882 4.154670 11.026447 1.973531 2.713595 3.319478 4.351509 5.685751 2.648146 4.404261 4.024708 4.627100 6.955878 7.661609 2.888301 8.862379 9.797481 2.344804 2.822048 3.556307 4.703474 6.439331 5.714040 0.000000 4.363929 2.900555 0.990898 3.855579 5.206956 7.333812 5.304539 9.121144 7.587943 13.806873 2.723850 4.120156 2.010206 3.303128 4.057089 5.647915 6.372850 6.942381 7.837793 10.200042 10.597872 6.430413 11.881050 12.521209 2.928410 4.556756 2.411075 3.486696 5.079381 4.285712 3.793127 0.000000 2.643980 5.284918 5.981658 6.081363 2.176934 2.171724 4.583582 5.255720 5.607279 11.328095 4.199847 2.903824 4.818936 3.929133 4.844416 3.278380 1.085979 3.234539 4.626025 6.728333 7.454528 5.521912 8.974103 9.892625 4.186096 3.458942 5.314422 3.983616 4.608117 5.215566 5.164789 6.613140 0.000000 3.938387 4.991574 2.139650 0.996652 5.896521 7.835073 7.097241 10.322357 9.340275 15.491066 4.083421 4.686150 2.622154 2.480709 2.022057 6.889835 6.614072 7.975455 9.181794 11.612316 12.033765 8.387703 13.468488 14.098991 4.325887 5.181967 2.910557 2.653137 2.876990 2.551811 5.887930 2.958398 6.360290 0.000000 6.884155 7.275287 9.156266 10.341614 4.693678 2.716101 4.787945 1.023075 3.280083 6.825824 6.897625 6.166429 8.228050 7.980907 9.282178 3.975246 4.058249 2.576078 2.033869 2.167749 2.990514 4.394603 4.378985 5.493700 6.509485 6.549006 8.808293 7.817799 9.268889 9.649477 6.482939 9.408787 4.833427 10.325406 0.000000 9.037737 8.741605 11.025735 12.525819 6.700840 5.021699 6.038252 2.104037 3.800664 5.253369 8.690045 8.108156 10.139095 10.120389 11.475947 5.680102 6.315963 4.480904 3.298302 1.107347 2.187290 5.143618 2.788656 4.239883 8.340462 8.329016 10.641069 10.012100 11.557554 11.761128 7.805780 11.117967 7.165906 12.415487 2.446339 0.000000 8.551811 7.583593 10.050803 11.892747 6.144846 5.008343 4.878058 2.084358 2.447056 5.291015 7.751585 7.429774 9.264458 9.495919 10.931205 4.896234 6.139531 4.019288 2.603141 1.102853 2.182610 3.749792 2.820939 4.268540 7.405455 7.633193 9.746140 9.420282 11.178170 11.184904 6.591477 10.007156 7.138229 11.651291 2.997194 1.791222 0.000000 9.125629 9.008653 10.735421 12.210064 6.952728 5.224804 6.476051 2.761953 4.428694 4.198677 8.730533 8.377266 10.096727 9.963982 11.361870 6.037803 6.489347 4.839136 3.841532 2.186513 1.109678 5.687595 2.183811 2.807350 8.084957 8.908075 10.824422 9.580162 11.396280 11.872188 8.152914 10.888533 7.263689 12.084625 2.844085 2.553125 3.097435 0.000000 8.698732 7.934143 9.792060 11.623018 6.467585 5.258227 5.448618 2.768766 3.362994 4.213478 7.850270 7.771426 9.274055 9.389011 10.870472 5.351482 6.367435 4.458522 3.297287 2.172598 1.107379 4.494957 2.186842 2.831913 7.177260 8.301380 9.996157 9.025996 11.071329 11.355400 7.039754 9.808951 7.287329 11.361158 3.356421 3.092257 2.502943 1.780538 0.000000 6.566357 4.089097 6.896745 9.304673 4.558908 5.199270 2.095322 4.465575 2.086743 8.441261 4.823281 5.156540 6.301732 7.109809 8.553282 3.269023 5.496024 3.814463 3.331152 4.841810 5.512449 1.093766 6.384343 7.393792 4.691231 5.254146 6.635041 7.227969 9.159825 8.665878 3.086549 6.566713 6.545546 8.813597 5.332613 5.738568 4.144745 6.312080 4.928004 0.000000 10.762545 9.610947 11.866556 13.855999 8.404024 7.186672 7.017065 4.181980 4.613969 2.811288 9.793285 9.685040 11.291260 11.550271 13.035974 7.150924 8.364670 6.284812 4.891265 2.801859 2.185160 5.787722 1.109932 2.183567 9.262928 10.014417 11.884043 11.309482 13.285402 13.402267 8.624910 11.766315 9.329526 13.554710 4.870236 3.122009 2.606785 3.101417 2.534090 5.909359 0.000000 11.102873 10.506047 12.654463 14.350395 8.773009 7.152686 7.829678 4.162709 5.425272 2.815772 10.505432 10.167710 11.970731 12.018215 13.443900 7.666895 8.448829 6.548944 5.259918 2.792401 2.188123 6.742570 1.110761 2.183099 9.979982 10.508919 12.580267 11.756089 13.553379 13.835234 9.544613 12.677942 9.303084 14.165321 4.520241 2.558539 3.157204 2.549733 3.105066 7.091275 1.780133 0.000000 11.497156 11.063481 12.702885 14.345190 9.355693 7.759193 8.592851 5.222829 6.438837 2.101199 10.880450 10.726371 12.242752 12.195814 13.626149 8.367578 8.981867 7.291934 6.196237 4.242486 2.809436 7.636150 2.185038 1.107830 10.134716 11.297252 13.025098 11.713091 13.693732 14.197540 10.189949 12.775857 9.750623 14.149751 5.411657 4.429843 4.795840 2.578093 3.161454 8.009764 3.095785 2.532909 0.000000 11.162623 10.215147 11.913939 13.844290 9.005113 7.783282 7.857377 5.232978 5.770517 2.100826 10.190531 10.265050 11.574767 11.728888 13.217441 7.893253 8.895705 7.050244 5.882387 4.245485 2.801894 6.807110 2.184378 1.107483 9.424917 10.834616 12.350047 11.258077 13.421272 13.770164 9.332305 11.868558 9.768042 13.532838 5.700193 4.774264 4.452669 3.115744 2.597975 6.986296 2.537915 3.095154 1.771587 0.000000 13.136215 11.910744 13.927337 15.985416 10.854242 9.608866 9.455189 6.709579 7.163139 1.024459 12.076526 12.117119 13.529748 13.791018 15.294213 9.632284 10.786466 8.786263 7.453687 5.383049 4.306317 8.231528 2.897264 2.114519 11.417554 12.543454 14.208721 13.418000 15.536705 15.755504 10.957896 13.795472 11.707728 15.644257 7.255973 5.573347 5.334241 4.797453 4.479649 8.226396 2.733178 3.246710 2.990961 2.434035 0.000000 13.407586 12.612634 14.579586 16.403062 11.131442 9.586808 10.045124 6.696435 7.683808 1.024506 12.637792 12.490972 14.080161 14.172650 15.633030 10.004588 10.851684 8.969157 7.688369 5.373517 4.306822 8.895994 2.890659 2.114886 11.984756 12.924272 14.772434 13.786136 15.762047 16.112845 11.663158 14.550446 11.691304 16.158717 7.036360 5.284811 5.603484 4.479395 4.812194 9.070813 3.228361 2.729619 2.440858 2.991670 1.697310 0.000000 0.6050171 0.0730950 0.0712233 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 13419 LenP2D= 41462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.45D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 257 258 258 258 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1174.17754931690 -1174.10350340889 0.074045908011 -1174.50172771490 -0.398224306015 -1174.53521910002 -0.033491385112 -1174.55930610183 -0.024087001816 -1174.56715838854 -0.007852286710 -1174.56796843651 -0.000810047968 -1174.56802060160 -0.000052165094 -1174.56803597372 -0.000015372120 -1174.56787197208 0.000164001647 -1174.56787244277 -0.000000470691 -1174.56787249015 -0.000000047384 -1174.56787274149 -0.000000251334 -1174.56787275937 -0.000000017888 -1174.56787276026 -0.000000000885 -1174.56787276038 -0.000000000118 -1174.56787276039 -0.000000000010 -1174.56787276042 -0.000000000032 -1174.56787276 18 1.169675365075e+03 -6.851575264178e+03 2.453686152734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.65101343e-01 -1.17048978e-01 -1.57064480e+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 8 8 8 8 7 7 7 7 7 7 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 -0.001975781 0.010041450 0.013287086 -0.016287611 0.020428254 -0.007283199 0.004270734 -0.027573396 -0.009462604 -0.019177312 -0.020748131 0.006311937 0.015875093 -0.003306110 0.000667561 0.009972944 -0.006346007 0.001675597 -0.011312821 -0.000612695 -0.001423757 0.008185989 0.008344829 0.004471334 0.002732564 -0.004489926 0.000079060 -0.005985948 -0.000335224 -0.006242424 -0.004524078 0.004180489 0.005355107 0.014433469 -0.003933419 -0.000791976 0.006668935 -0.002746382 0.004902012 -0.007420542 0.006410559 0.008771473 0.004594583 -0.000213451 0.012678159 0.014286785 -0.003017324 -0.001526358 -0.006543469 0.021873301 0.003494136 -0.013630662 0.007669993 -0.000964575 -0.005592941 0.000471741 0.001672291 -0.005746449 -0.000708177 0.004849719 -0.001886188 0.002639324 0.002102831 0.002569606 -0.001889111 -0.000580893 -0.000575761 0.001058628 -0.004150924 0.005610876 0.001537966 -0.005243166 0.001371463 -0.004730319 0.004908231 0.007635294 -0.008024777 -0.010113816 0.002367382 0.005569485 0.003527355 -0.008967614 0.003204322 -0.005409760 0.003989947 0.002106678 -0.008493327 0.004079889 0.006787452 -0.002415057 0.001757125 0.005032465 0.000014838 0.000901163 -0.000586936 -0.007191265 0.000757603 -0.001397651 -0.001097190 -0.003194474 -0.003307413 -0.008200852 -0.004051859 -0.000002531 0.000434995 -0.000103338 0.001934727 -0.003165821 -0.005124560 -0.006447492 -0.006865467 0.000359707 -0.002499543 0.000418549 0.000092597 -0.000589789 0.002543421 -0.002136326 -0.005599771 -0.002087352 0.000276689 0.001997112 -0.000311528 0.001482469 -0.002574705 -0.000257150 -0.000048563 0.002199933 0.002820843 0.000986456 -0.002818163 0.002758991 0.002206447 0.013504285 0.003567862 0.006820486 -0.012494547 0.001965073 0.027573396 0.007048851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1174.60262370109 -1174.60265954594 -0.000035844844 -1174.60265919667 0.000000349271 -1174.60265981928 -0.000000622612 -1174.60265983575 -0.000000016477 -1174.60265984507 -0.000000009313 -1174.60265984532 -0.000000000252 -1174.60265984540 -0.000000000083 -1174.60265984542 -0.000000000013 -1174.60265985 9 1.169311976581e+03 -6.841375906238e+03 2.448326367980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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1.00336 1.14288 0.21307 0.23937 0.45275 1.17438 0.81401 0.73790 0.55569 0.91247 0.76980 0.88877 0.10997 0.04640 0.15312 1.17448 0.81402 0.75003 0.57998 0.73151 0.81988 0.96991 0.04749 0.08336 0.11449 1.17440 0.81398 0.73821 0.58620 0.89973 0.91644 0.74609 0.12054 0.12859 0.03709 1.17448 0.81396 0.74817 0.56555 0.84599 0.91013 0.78423 0.05640 0.07082 0.11115 1.17440 0.81419 0.74643 0.61576 0.82057 0.97700 0.79216 0.09327 0.22508 0.07202 1.17425 0.81407 0.76468 0.25436 0.86398 0.88303 0.85489 -0.01651 -0.00276 0.16758 1.17443 0.81416 0.78122 0.44640 0.89662 0.85286 0.80947 0.09820 0.13739 0.19113 1.17419 0.81392 0.74946 0.40905 0.92145 0.85485 0.87029 -0.01618 0.12926 0.22398 1.17438 0.81404 0.77680 0.24956 0.90109 0.86585 0.79215 0.06773 0.01868 0.14603 1.17431 0.81424 0.73138 0.64827 0.76983 0.95097 0.91493 0.04877 0.19591 0.14787 1.17430 0.81425 0.72627 0.60881 0.87413 0.90343 0.87930 0.08529 0.16235 0.11916 1.17445 0.81421 0.78191 0.46490 0.84011 0.93256 0.78524 0.19727 0.15900 0.19572 1.17434 0.81421 0.72671 0.60841 0.86059 0.90074 0.88682 0.09952 0.16647 0.11109 1.17435 0.81430 0.72978 0.61829 0.79945 0.91692 0.90019 0.08967 0.20884 0.16116 0.51047 0.25393 0.51158 0.22504 0.51137 0.24974 0.51163 0.23735 0.51483 0.25591 0.51338 0.29828 0.44465 0.16259 0.47873 0.14856 0.50765 0.19886 0.47468 0.15361 0.48972 0.18078 0.51395 0.26708 0.50847 0.23762 0.51267 0.29902 0.51193 0.26631 0.51552 0.23432 0.51255 0.29277 0.51293 0.30383 0.51539 0.27737 0.51528 0.27306 0.50320 0.23266 0.50345 0.23397 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N N N N 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 -0.282641 -0.443204 -0.461669 -0.447081 -0.186366 -0.085279 -0.185805 -0.345131 -0.071744 -0.546694 -0.162504 -0.085156 -0.161270 -0.080875 -0.330876 0.242424 -0.201868 -0.130281 0.193689 -0.396476 -0.347282 -0.345377 -0.348897 -0.412942 0.235600 0.263380 0.238894 0.251014 0.229258 0.188339 0.392757 0.372711 0.293495 0.371709 0.329494 0.218975 0.253906 0.188310 0.221760 0.250164 0.194679 0.183234 0.207245 0.211661 0.264145 0.262577 0.00000 1.60955404e+00 5.62763386e-01 7.70232831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0911 1.4304 1.9577 4.7556 -154.0345 -147.6258 -147.1821 -8.2992 7.3887 -7.4906 -4.4203 1.9883 2.4320 -8.2992 7.3887 -7.4906 225.8318 28.9145 -3.0980 21.2847 151.9067 179.8479 -50.8711 32.4326 -6.0563 -0.6716 -18558.7107 -1235.0776 -1172.5715 -361.8888 770.1071 -50.4117 70.9178 134.7899 59.4163 -3107.5166 -3425.0159 -390.8697 -461.2485 -45.3384 -41.4229 0 -1174.6026598 5.116E-9 1.345E-5 -3.2864189,1.4782589,1.80816,-6.170234,5.4932862,-5.5690493 C01 [X(C14H22N6O4)] 1.609554 0.5627634 0.7702328 @ 0.000030180 0.000047210 -0.000015138 -0.000048830 0.000001092 -0.000008487 0.000026807 -0.000025926 -0.000011532 -0.000000322 0.000020292 -0.000013176 0.000018795 -0.000024110 -0.000018776 -0.000004429 0.000001139 -0.000003733 0.000002853 -0.000009064 0.000008344 0.000001459 -0.000005617 0.000012215 -0.000010037 -0.000002384 0.000008052 -0.000004414 0.000001708 0.000002239 0.000012368 -0.000003284 -0.000019407 -0.000046845 -0.000020727 0.000025452 -0.000002313 0.000025143 0.000040179 -0.000030210 -0.000020291 -0.000017913 -0.000011836 -0.000015293 0.000004581 -0.000013233 0.000013281 0.000004157 -0.000001217 0.000004147 0.000008043 0.000004159 -0.000011418 -0.000002908 -0.000001503 -0.000002365 -0.000014390 -0.000009751 -0.000006296 -0.000006144 0.000008418 0.000003499 0.000001945 0.000001768 0.000005945 0.000006500 -0.000001776 -0.000003459 0.000001504 0.000003011 0.000008412 0.000003863 -0.000000862 0.000001580 -0.000005348 0.000004537 0.000001577 0.000002957 -0.000002484 -0.000003073 0.000005615 0.000003980 0.000008297 -0.000015171 0.000014400 0.000001012 -0.000008656 0.000014657 0.000005916 -0.000006545 0.000052897 -0.000005705 0.000019686 -0.000010652 0.000005253 0.000015366 -0.000002262 -0.000004288 -0.000014424 -0.000001702 0.000005904 -0.000019158 0.000002384 -0.000005232 -0.000006289 -0.000001122 -0.000003601 0.000003476 0.000001393 -0.000004987 0.000005632 -0.000000951 -0.000000188 0.000001171 -0.000000584 0.000000416 -0.000001619 -0.000001508 0.000000179 0.000009929 -0.000000522 0.000002331 0.000009595 0.000000605 -0.000004304 0.000000388 -0.000000319 0.000001949 -0.000003726 0.000001575 0.000007116 0.000002226 0.000000505 0.000007016 0.000003105 0.000002930 0.000001200 0.000006318 316.1875999999998 AuxInfo=1/0/N:23,21,24,20,15,22,17,14,18,13,11,19,16,12,10,8,9,7,6,5,4,3,2,1/CRV:6.3,7.3,9.3,12.3,13.3,17.2,18.2,19.2/rA:46OOOONN2N2NN2NCCCCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s8;s20;s7s9;s21;s10s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;s20;s20;s21;s21;s22;s23;s23;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000294463 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H22N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1875999999998 0 1 AuxInfo=1/0/N:23,21,24,20,15,22,17,14,18,13,11,19,16,12,10,8,9,7,6,5,4,3,2,1/CRV:6.3,7.3,9.3,12.3,13.3,17.2,18.2,19.2/rA:46OOOONN2N2NN2NCCCCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s8;s20;s7s9;s21;s10s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;s20;s20;s21;s21;s22;s23;s23;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4486.inp" -scrdir="/scratch/" chk=000294463-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 000294463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000067 0.069201 0.025532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.530408e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2049.1349394556 284 664 284 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1875999999998 AuxInfo=1/0/N:23,21,24,20,15,22,17,14,18,13,11,19,16,12,10,8,9,7,6,5,4,3,2,1/CRV:6.3,7.3,9.3,12.3,13.3,17.2,18.2,19.2/rA:46OOOONN2N2NN2NCCCCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s8;s20;s7s9;s21;s10s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;s20;s20;s21;s21;s22;s23;s23;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.684104 0.000000 3.672348 3.177636 0.000000 3.773098 5.549061 2.968911 0.000000 2.409922 3.301423 4.843073 5.956772 0.000000 4.224823 5.437436 6.924590 7.761507 2.293456 0.000000 4.490898 2.719135 5.397685 7.466320 2.498281 3.650434 0.000000 7.004709 6.864569 8.973994 10.432921 4.673550 3.084611 4.236962 0.000000 6.460994 5.143401 7.666477 9.650780 4.102844 3.779206 2.452776 2.380685 0.000000 12.903446 11.962295 13.866313 15.777390 10.651151 9.245339 9.467963 6.405218 7.170821 0.000000 2.436964 1.438808 2.531637 4.499945 2.518276 4.727680 3.028594 6.671267 5.368238 12.008643 0.000000 1.469377 2.522063 3.722546 4.790244 1.477899 3.723382 3.098587 6.102051 5.219930 11.967784 1.559772 0.000000 2.393983 2.463587 1.460362 3.090425 3.668615 5.858147 4.555013 8.092070 6.896209 13.440090 1.533106 2.376956 0.000000 1.503393 3.698116 2.441626 2.444836 3.513256 5.411117 5.156207 8.038146 7.281874 13.587736 2.397278 2.404421 1.541834 0.000000 2.494146 4.924698 3.164637 1.466596 4.837964 6.625991 6.592987 9.412414 8.744803 15.068484 3.787578 3.663209 2.577975 1.531936 0.000000 3.737889 3.331626 5.495158 7.087038 1.397298 2.328011 1.373762 3.691576 2.727540 9.500649 3.047232 2.544692 4.484648 4.662683 6.075403 0.000000 2.899750 4.698499 5.874940 6.492922 1.405479 1.348229 3.593614 4.339512 4.524750 10.460032 3.787285 2.599424 4.724983 4.153875 5.306646 2.246882 0.000000 4.597458 4.743674 6.716549 8.073184 2.238157 1.406634 2.485376 2.436462 2.415029 8.550305 4.358472 3.671170 5.724717 5.650118 7.016894 1.416786 2.173998 0.000000 5.972128 5.510989 7.740184 9.357370 3.577800 2.592331 2.872563 1.364647 1.380886 7.272642 5.395595 4.929961 6.856824 6.946348 8.360625 2.425233 3.588319 1.430097 0.000000 8.411488 7.899534 10.141716 11.779978 6.045415 4.557117 5.197293 1.472842 2.891340 5.128725 7.867718 7.431455 9.336708 9.392997 10.802394 4.934403 5.804067 3.818232 2.509741 0.000000 9.113132 8.576653 10.539689 12.232402 6.830680 5.338805 5.974491 2.521641 3.731719 3.923013 8.471238 8.210898 9.906763 9.939099 11.384442 5.749348 6.569971 4.672821 3.453380 1.547250 0.000000 5.801033 3.903703 6.605532 8.783192 3.632127 4.106411 1.369119 3.612994 1.361350 8.315077 4.346929 4.438620 5.875051 6.481187 7.939750 2.274463 4.456186 2.720981 2.361904 4.252579 5.014597 0.000000 10.601839 9.816167 11.892691 13.706349 8.285165 6.837801 7.200546 3.883630 4.830412 2.566686 9.836733 9.638412 11.300199 11.414485 12.876178 7.133030 8.076446 6.116455 4.805507 2.562819 1.545349 6.088425 0.000000 11.484017 10.710223 12.530236 14.357478 9.263391 7.836602 8.219066 5.103166 5.980776 1.474380 10.668517 10.594235 12.080926 12.170173 13.639933 8.160193 9.039349 7.182412 5.964222 3.957254 2.582498 7.147273 1.554882 0.000000 2.874081 2.125087 2.695478 4.758736 2.595491 4.493808 2.997122 6.289012 5.076099 11.318429 1.113158 2.183687 2.164915 2.709951 4.211432 2.947545 3.708870 4.102718 5.067973 7.452170 7.874661 4.171888 9.251067 9.961237 0.000000 2.110054 2.628278 4.281639 5.276609 2.114861 4.210607 3.318193 6.439827 5.457784 12.439121 2.201584 1.108240 2.861075 3.093667 4.070069 2.949941 3.166874 4.084473 5.258623 7.728035 8.667698 4.618934 10.040842 11.107512 3.079644 0.000000 2.783519 2.613050 2.123320 3.333662 4.156626 6.416114 4.946257 8.648543 7.366490 14.155859 2.160942 2.712941 1.111365 2.196299 2.734465 4.967584 5.249791 6.261336 7.385211 9.886694 10.581713 6.277704 11.949921 12.819571 3.074388 2.756988 0.000000 2.145195 4.156838 2.574112 2.637967 3.720305 5.351824 5.333790 7.909761 7.275467 13.175001 2.771833 2.964253 2.176741 1.108086 2.171030 4.782518 4.203468 5.633576 6.888118 9.242640 9.626328 6.571026 11.110212 11.744197 2.620723 3.873052 3.096620 0.000000 2.735235 5.775781 4.147691 2.065540 5.093492 6.582769 7.129555 9.517269 9.120754 15.242183 4.536986 4.129150 3.527585 2.184366 1.102029 6.422607 5.270072 7.184609 8.577937 10.947849 11.518769 8.449315 13.040417 13.791207 4.853872 4.571719 3.747312 2.546521 0.000000 2.772855 4.907303 3.550999 2.143112 5.081460 6.982303 6.732714 9.741892 8.971741 15.568693 3.993670 3.765203 2.780357 2.176158 1.110844 6.298264 5.644021 7.314229 8.648488 11.125789 11.831179 8.100920 13.301691 14.159303 4.664326 3.861353 2.475802 3.091629 1.799177 0.000000 4.076374 1.026606 4.054616 6.398360 3.021604 4.915595 1.769718 5.990882 4.154670 11.026447 1.973531 2.713596 3.319478 4.351509 5.685751 2.648146 4.404261 4.024707 4.627100 6.955878 7.661608 2.888301 8.862379 9.797482 2.344804 2.822048 3.556307 4.703474 6.439331 5.714041 0.000000 4.363929 2.900555 0.990898 3.855579 5.206956 7.333811 5.304539 9.121144 7.587943 13.806874 2.723850 4.120156 2.010207 3.303128 4.057089 5.647915 6.372850 6.942380 7.837793 10.200042 10.597871 6.430413 11.881050 12.521210 2.928409 4.556756 2.411075 3.486697 5.079381 4.285712 3.793127 0.000000 2.643981 5.284918 5.981658 6.081363 2.176934 2.171723 4.583581 5.255720 5.607279 11.328095 4.199847 2.903825 4.818936 3.929133 4.844416 3.278379 1.085979 3.234538 4.626025 6.728333 7.454528 5.521912 8.974103 9.892625 4.186097 3.458942 5.314423 3.983615 4.608117 5.215567 5.164789 6.613140 0.000000 3.938387 4.991574 2.139649 0.996653 5.896521 7.835072 7.097240 10.322357 9.340276 15.491066 4.083421 4.686150 2.622154 2.480709 2.022057 6.889836 6.614071 7.975455 9.181794 11.612316 12.033764 8.387703 13.468487 14.098991 4.325887 5.181967 2.910557 2.653138 2.876991 2.551811 5.887930 2.958398 6.360290 0.000000 6.884155 7.275287 9.156265 10.341614 4.693678 2.716101 4.787944 1.023075 3.280083 6.825824 6.897625 6.166429 8.228049 7.980906 9.282177 3.975245 4.058249 2.576078 2.033868 2.167749 2.990514 4.394602 4.378985 5.493700 6.509485 6.549006 8.808293 7.817798 9.268889 9.649477 6.482938 9.408787 4.833426 10.325405 0.000000 9.037736 8.741604 11.025735 12.525819 6.700840 5.021699 6.038251 2.104037 3.800663 5.253369 8.690044 8.108156 10.139094 10.120389 11.475947 5.680102 6.315963 4.480904 3.298301 1.107346 2.187290 5.143617 2.788656 4.239883 8.340462 8.329015 10.641069 10.012100 11.557554 11.761128 7.805779 11.117967 7.165906 12.415486 2.446339 0.000000 8.551811 7.583593 10.050803 11.892747 6.144846 5.008344 4.878058 2.084359 2.447056 5.291015 7.751585 7.429775 9.264458 9.495920 10.931206 4.896234 6.139532 4.019288 2.603141 1.102853 2.182610 3.749792 2.820939 4.268540 7.405456 7.633193 9.746140 9.420282 11.178171 11.184905 6.591478 10.007156 7.138229 11.651291 2.997195 1.791221 0.000000 9.125629 9.008653 10.735421 12.210064 6.952728 5.224805 6.476051 2.761953 4.428694 4.198677 8.730533 8.377266 10.096727 9.963983 11.361870 6.037803 6.489347 4.839136 3.841532 2.186514 1.109677 5.687595 2.183811 2.807350 8.084958 8.908075 10.824422 9.580162 11.396280 11.872189 8.152914 10.888533 7.263689 12.084626 2.844085 2.553125 3.097436 0.000000 8.698731 7.934142 9.792059 11.623018 6.467585 5.258226 5.448618 2.768766 3.362994 4.213478 7.850270 7.771425 9.274054 9.389011 10.870471 5.351481 6.367435 4.458522 3.297287 2.172599 1.107379 4.494956 2.186843 2.831914 7.177259 8.301380 9.996157 9.025995 11.071329 11.355400 7.039754 9.808951 7.287329 11.361157 3.356421 3.092257 2.502944 1.780538 0.000000 6.566357 4.089097 6.896745 9.304673 4.558908 5.199270 2.095322 4.465575 2.086742 8.441261 4.823280 5.156540 6.301732 7.109809 8.553282 3.269023 5.496024 3.814462 3.331152 4.841810 5.512448 1.093766 6.384343 7.393792 4.691231 5.254146 6.635041 7.227969 9.159826 8.665878 3.086549 6.566713 6.545546 8.813597 5.332613 5.738567 4.144745 6.312079 4.928004 0.000000 10.762545 9.610947 11.866556 13.855999 8.404025 7.186673 7.017065 4.181981 4.613969 2.811288 9.793285 9.685041 11.291260 11.550271 13.035974 7.150924 8.364670 6.284813 4.891265 2.801860 2.185160 5.787722 1.109932 2.183566 9.262928 10.014417 11.884044 11.309482 13.285403 13.402268 8.624911 11.766315 9.329526 13.554710 4.870237 3.122009 2.606785 3.101417 2.534091 5.909360 0.000000 11.102872 10.506046 12.654462 14.350394 8.773008 7.152686 7.829677 4.162708 5.425271 2.815773 10.505431 10.167710 11.970730 12.018215 13.443900 7.666894 8.448829 6.548943 5.259917 2.792401 2.188123 6.742569 1.110761 2.183099 9.979982 10.508918 12.580267 11.756088 13.553379 13.835234 9.544613 12.677942 9.303084 14.165320 4.520241 2.558539 3.157203 2.549733 3.105067 7.091274 1.780133 0.000000 11.497156 11.063480 12.702885 14.345190 9.355693 7.759194 8.592851 5.222830 6.438837 2.101199 10.880450 10.726371 12.242752 12.195814 13.626149 8.367578 8.981867 7.291935 6.196237 4.242486 2.809436 7.636149 2.185038 1.107830 10.134717 11.297252 13.025099 11.713091 13.693733 14.197540 10.189949 12.775858 9.750623 14.149751 5.411657 4.429843 4.795840 2.578093 3.161454 8.009764 3.095784 2.532910 0.000000 11.162623 10.215147 11.913940 13.844290 9.005113 7.783282 7.857378 5.232978 5.770517 2.100825 10.190531 10.265051 11.574767 11.728889 13.217441 7.893254 8.895705 7.050244 5.882387 4.245486 2.801895 6.807110 2.184378 1.107484 9.424917 10.834616 12.350047 11.258077 13.421273 13.770164 9.332306 11.868558 9.768043 13.532838 5.700194 4.774264 4.452670 3.115745 2.597976 6.986296 2.537915 3.095154 1.771587 0.000000 13.136214 11.910744 13.927336 15.985415 10.854242 9.608866 9.455189 6.709579 7.163138 1.024459 12.076526 12.117119 13.529747 13.791018 15.294212 9.632284 10.786466 8.786263 7.453686 5.383049 4.306317 8.231527 2.897264 2.114519 11.417554 12.543453 14.208721 13.417999 15.536705 15.755504 10.957895 13.795471 11.707727 15.644257 7.255974 5.573347 5.334241 4.797453 4.479649 8.226395 2.733177 3.246711 2.990961 2.434035 0.000000 13.407586 12.612634 14.579586 16.403061 11.131442 9.586808 10.045124 6.696435 7.683808 1.024505 12.637791 12.490972 14.080161 14.172650 15.633029 10.004587 10.851683 8.969157 7.688368 5.373517 4.306822 8.895993 2.890659 2.114885 11.984756 12.924272 14.772434 13.786136 15.762048 16.112845 11.663157 14.550446 11.691304 16.158717 7.036360 5.284811 5.603483 4.479395 4.812194 9.070812 3.228360 2.729619 2.440858 2.991670 1.697310 0.000000 C14H22N6O4 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 0 316.1875999999998 AuxInfo=1/0/N:23,21,24,20,15,22,17,14,18,13,11,19,16,12,10,8,9,7,6,5,4,3,2,1/CRV:6.3,7.3,9.3,12.3,13.3,17.2,18.2,19.2/rA:46OOOONN2N2NN2NCCCCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s8;s20;s7s9;s21;s10s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;s20;s20;s21;s21;s22;s23;s23;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6050171 0.0730950 0.0712233 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= 17766 NPrTT= 90670 LenC2= 13419 LenP2D= 41462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.45D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 258 258 258 258 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1174.23590806748 -1173.81229801451 0.423610052976 -1174.44112780534 -0.628829790827 -1174.58858547362 -0.147457668280 -1174.58301722632 0.005568247295 -1174.59487385450 -0.011856628178 -1174.60221770411 -0.007343849615 -1174.60234356302 -0.000125858901 -1174.60240067296 -0.000057109944 -1174.60240604502 -0.000005372057 -1174.60268216024 -0.000276115225 -1174.60268207624 0.000000083996 -1174.60268268591 -0.000000609661 -1174.60268279407 -0.000000108160 -1174.60268284593 -0.000000051869 -1174.60268284991 -0.000000003973 -1174.60268285015 -0.000000000240 -1174.60268285020 -0.000000000056 -1174.60268285022 -0.000000000020 -1174.60268285 19 1.169311824024e+03 -6.841375996881e+03 2.448326550551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518816. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.12D+02 1.55D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.57D+02 4.22D+00. 138 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 6.42D-01 6.16D-02. 138 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 3.29D-04 1.61D-03. 93 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 5.13D-08 1.63D-05. 11 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 7.64D-12 2.61D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.40D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 658 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.388 -0.691 193.011 9.035 -13.111 139.089 480.471 14.411 384.742 16.071 -42.557 231.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4406.100S 2018-04-23T01:49:08.000+02:00 -18.79834 -18.79150 -18.75267 -18.75155 -14.08309 -14.04439 -14.02860 -14.01766 -14.01139 -13.97228 -10.01645 -10.00673 -9.99326 -9.98196 -9.98125 -9.97615 -9.97154 -9.97065 -9.95138 -9.94796 -9.94319 -9.92230 -9.90496 -9.89838 -0.99003 -0.96635 -0.95541 -0.92872 -0.92090 -0.91890 -0.88515 -0.84089 -0.81302 -0.79874 -0.73300 -0.72752 -0.71287 -0.70408 -0.65664 -0.63361 -0.61919 -0.60767 -0.58015 -0.57425 -0.55722 -0.55011 -0.53384 -0.51698 -0.50179 -0.49548 -0.48060 -0.47754 -0.46187 -0.45499 -0.45449 -0.43920 -0.43278 -0.42584 -0.41768 -0.41302 -0.41004 -0.40592 -0.40148 -0.39817 -0.39470 -0.37166 -0.36193 -0.35995 -0.35650 -0.35169 -0.34545 -0.33189 -0.32338 -0.31787 -0.31433 -0.30830 -0.29913 -0.29110 -0.27677 -0.27330 -0.26208 -0.25668 -0.25123 -0.24209 -0.24009 -0.22625 -0.21956 -0.21499 -0.20724 -0.17462 -0.07764 -0.05303 -0.02529 -0.01391 0.04352 0.04956 0.05728 0.05970 0.06875 0.07620 0.08164 0.08687 0.09052 0.09415 0.10002 0.10697 0.11215 0.11602 0.11794 0.12401 0.12581 0.13035 0.13172 0.13898 0.14797 0.15054 0.15589 0.15675 0.16194 0.16722 0.16842 0.17567 0.17675 0.18035 0.18435 0.19057 0.19447 0.20155 0.20748 0.21458 0.22119 0.22364 0.22521 0.22777 0.23289 0.23733 0.23945 0.24955 0.25408 0.25812 0.27123 0.27558 0.28431 0.29180 0.29477 0.29911 0.30193 0.30554 0.30977 0.31563 0.31823 0.32378 0.33375 0.33917 0.34753 0.35151 0.35689 0.35939 0.36239 0.36972 0.38212 0.38730 0.39274 0.39944 0.40961 0.41638 0.41818 0.42160 0.42407 0.43153 0.43988 0.44477 0.46155 0.46813 0.47049 0.48439 0.49252 0.50233 0.51023 0.52152 0.53374 0.53614 0.54385 0.56946 0.57612 0.59295 0.60528 0.61595 0.62019 0.62715 0.63648 0.65969 0.66162 0.67485 0.68691 0.70100 0.72318 0.73485 0.74019 0.75010 0.76393 0.77524 0.78995 0.80600 0.80703 0.81487 0.83470 0.84504 0.85554 0.85901 0.87722 0.88281 0.90220 0.91054 0.92013 0.93420 0.94475 0.94543 0.95428 0.95956 0.96142 0.97612 0.98710 0.99470 1.00581 1.01563 1.02572 1.03245 1.04373 1.05218 1.06945 1.09854 1.10376 1.11483 1.12380 1.13326 1.13710 1.14994 1.15910 1.17802 1.19885 1.20350 1.21752 1.22716 1.25293 1.25730 1.28054 1.30968 1.34400 1.36439 1.41196 1.43072 1.45969 1.48851 1.52592 1.57657 1.63927 1.69676 1.76035 1.82579 22.33852 22.43419 22.44480 22.48533 22.49060 22.50525 22.55666 22.56811 22.58365 22.60311 22.62841 22.62919 22.66079 22.71661 31.46594 31.46732 31.47953 31.50735 31.54216 31.55576 41.47963 41.49950 41.54319 41.57774 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N N N N 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 -0.282737 -0.443240 -0.461697 -0.447080 -0.186321 -0.085283 -0.185848 -0.345222 -0.071873 -0.546672 -0.162370 -0.084935 -0.161251 -0.080743 -0.330866 0.242348 -0.202034 -0.130249 0.193904 -0.396417 -0.347390 -0.345332 -0.349035 -0.412867 0.235530 0.263332 0.238863 0.250935 0.229257 0.188331 0.392756 0.372715 0.293580 0.371702 0.329499 0.218971 0.253882 0.188347 0.221769 0.250152 0.194719 0.183262 0.207233 0.211650 0.264147 0.262578 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 O O O O N N N N N N C C C C C C C C C C C C C C -0.282737 -0.050483 -0.088982 -0.075378 -0.186321 -0.085283 -0.185848 -0.015723 -0.071873 -0.019946 0.073160 0.178396 0.077611 0.170192 0.086722 0.242348 0.091546 -0.130249 0.193904 0.076437 0.062726 -0.095180 0.028945 0.006016 0.00000 -1.62158082e+00 -5.15955005e-02 -9.32182906e-01 3.17388013e+02 -6.90588367e-01 1.93011424e+02 9.03482246e+00 -1.31114280e+01 1.39089155e+02 -8.0466 -4.2565 -0.0011 0.0006 0.0008 3.5691 13.0519 18.8124 37.7922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1288 17.5740 37.7115 43.2670 46.9241 61.7739 83.1947 88.6371 106.3013 121.3651 134.1178 143.8545 148.1308 172.2577 188.3729 214.7706 237.0540 246.4287 257.3281 264.2089 266.4192 308.8367 317.2074 344.6712 369.8112 390.9450 403.7714 414.8070 472.1890 477.8767 490.5201 518.2862 527.3332 541.5344 554.7059 588.7136 604.7266 617.4031 624.2721 639.8944 649.8497 663.7898 715.1330 734.9665 779.5972 786.5138 791.2968 838.0985 863.6633 881.9876 889.4633 895.9603 910.9695 929.4608 949.0998 960.9089 983.5824 988.9247 1007.2897 1009.6430 1028.1119 1044.8622 1050.4822 1062.2346 1080.1286 1089.9654 1092.2816 1102.2647 1113.8519 1132.4579 1145.6420 1155.9390 1173.3839 1198.6774 1216.7037 1238.6403 1244.7242 1247.1695 1250.8819 1257.5387 1276.5422 1285.5697 1290.6056 1295.4896 1301.3514 1311.0645 1326.6108 1332.3862 1334.5058 1340.1442 1355.0986 1355.2342 1363.7411 1368.0015 1375.4989 1380.9378 1394.1663 1405.5071 1426.6338 1440.3415 1457.0216 1461.5773 1467.3685 1480.0268 1481.3177 1485.6587 1503.3923 1539.1986 1620.9406 1643.8190 2931.4027 2955.0302 2955.3091 2962.6471 2972.3931 2974.2616 2982.1557 2996.2029 2998.6460 3002.2443 3013.3098 3033.2521 3049.2061 3084.4247 3085.7357 3165.9045 3261.1565 3459.3791 3466.0308 3538.2446 3563.7584 3586.1041 5.3551 5.9030 6.0910 3.7307 2.0991 6.5500 2.9926 6.4391 4.4786 3.8107 2.1781 3.8085 7.0105 3.5619 5.1241 4.2613 5.3017 4.8942 1.1046 5.7188 3.9135 4.4156 6.0859 3.0569 5.7258 1.1871 3.8391 3.5992 2.5615 1.4838 2.9104 3.8576 3.5663 4.0453 3.8032 1.7052 5.4956 2.0395 2.7446 5.2759 4.6432 6.2805 2.9814 1.1566 1.4930 7.7076 3.8270 1.4589 4.4467 1.7096 1.2605 1.3260 5.0198 1.4234 5.7467 5.7237 6.9686 5.1368 4.3161 1.1905 4.4223 4.2722 4.1995 3.1867 2.0828 2.7217 3.4014 4.0197 3.3400 2.2637 1.6923 2.1041 1.8741 1.9017 1.4062 1.2501 1.3453 1.3747 1.4357 1.1620 2.2999 1.0997 2.4206 1.5732 1.2971 1.3818 1.3286 2.1348 1.2111 1.6158 1.3716 1.3510 1.4839 1.3589 3.5100 1.7989 1.2672 1.5098 3.2363 1.6271 1.1018 1.1667 1.0983 1.3575 1.1142 1.0945 4.6470 6.0008 5.8868 1.0894 1.0716 1.0671 1.0709 1.0695 1.0611 1.0844 1.0609 1.0697 1.0855 1.0937 1.0846 1.1005 1.1043 1.0964 1.1004 1.0924 1.0990 1.0445 1.0671 1.0772 1.0661 1.0978 0.0005 0.0011 0.0051 0.0041 0.0027 0.0147 0.0122 0.0298 0.0298 0.0331 0.0231 0.0464 0.0906 0.0623 0.1071 0.1158 0.1755 0.1751 0.0431 0.2352 0.1637 0.2481 0.3608 0.2140 0.4614 0.1069 0.3688 0.3649 0.3365 0.1996 0.4126 0.6105 0.5843 0.6990 0.6895 0.3482 1.1841 0.4581 0.6302 1.2728 1.1553 1.6304 0.8983 0.3681 0.5346 2.8092 1.4118 0.6038 1.9543 0.7836 0.5876 0.6272 2.4544 0.7245 3.0500 3.1138 3.9721 2.9598 2.5802 0.7150 2.7541 2.7480 2.7304 2.1185 1.4317 1.9051 2.3910 2.8775 2.4415 1.7105 1.3086 1.6565 1.5202 1.6099 1.2265 1.1300 1.2280 1.2598 1.3236 1.0827 2.2082 1.0708 2.3755 1.5556 1.2943 1.3994 1.3776 2.2329 1.2708 1.7097 1.4840 1.4619 1.6260 1.4983 3.9127 2.0211 1.4512 1.7572 3.8808 1.9889 1.3781 1.4685 1.3934 1.7520 1.4405 1.4234 6.1882 8.3762 9.1131 1.7344 5.4256 5.4902 5.5107 5.5306 5.5238 5.6520 5.5588 5.6579 5.7507 5.8083 5.8022 5.9657 6.0496 6.1454 6.1735 6.4510 6.8864 7.3649 7.5532 7.9454 7.9772 8.3180 0.1011 0.2640 1.0320 1.0276 2.1022 1.8517 2.9415 1.3337 8.5375 1.7757 0.3506 0.5980 7.2757 2.6412 6.3389 2.6598 1.9040 7.9147 54.3978 4.9212 2.7890 5.4347 3.2151 10.0605 2.5128 48.8807 1.2035 10.2032 46.2976 231.0872 40.3331 15.0187 78.1374 12.4498 9.4108 293.3566 4.9535 64.7776 42.0707 20.7064 21.1671 17.0037 2.1622 12.8713 11.6381 6.9814 24.6021 15.5594 8.1494 16.8184 69.2905 58.3444 13.7700 3.8186 50.1697 93.5141 242.5003 16.2248 51.8279 2.6052 1.4468 12.4594 20.2193 16.0044 72.0858 1.7871 39.0626 21.0448 81.1352 9.8957 22.4812 9.4554 8.2540 68.4975 13.8205 19.6036 1.6745 22.5404 12.8404 5.0366 143.3343 2.8898 21.0608 23.3449 14.8307 62.1468 7.3778 6.6688 1.6296 126.0177 2.2807 2.2283 28.9804 37.6215 44.3350 55.1622 31.4887 34.7971 42.3963 30.9427 3.8602 3.9831 1.7122 180.5651 21.9015 5.3515 13.3932 41.6330 749.1115 33.0078 854.5274 147.7362 106.1601 41.1419 13.8947 41.8133 68.4543 45.4591 27.5313 16.0670 65.5262 3.2542 95.6677 28.7341 14.5207 12.5933 5.3251 1.2923 42.9353 65.2325 18.2729 0.3810 8 8 8 8 7 7 7 7 7 7 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 0.01 0.03 -0.04 -0.07 0.03 0.06 -0.12 0.02 0.10 -0.07 0.05 0.08 0.00 -0.02 -0.06 0.03 -0.07 -0.11 -0.04 -0.03 0.00 0.01 -0.12 -0.07 -0.04 -0.08 -0.01 0.19 0.20 0.10 -0.06 0.01 0.03 -0.01 0.02 -0.02 -0.07 0.04 0.06 -0.04 0.02 0.01 -0.03 0.06 0.03 -0.02 -0.04 -0.04 0.03 -0.04 -0.10 0.00 -0.07 -0.08 -0.01 -0.09 -0.05 0.00 -0.12 -0.03 0.09 0.00 -0.02 -0.05 -0.05 0.01 0.09 0.03 0.03 0.18 0.15 0.05 -0.08 -0.04 0.02 0.01 0.07 -0.02 -0.05 0.09 0.07 -0.07 -0.02 0.00 0.00 0.05 0.00 0.00 0.11 0.05 -0.07 0.01 0.04 -0.13 0.02 0.13 0.05 -0.03 -0.12 -0.10 0.05 0.10 0.02 -0.12 -0.10 -0.03 -0.16 0.07 -0.04 -0.17 -0.10 0.10 0.05 0.05 0.14 0.02 -0.11 -0.08 -0.05 0.04 0.08 -0.01 -0.03 0.03 0.02 0.12 0.18 0.19 0.11 0.24 0.16 -0.03 0.21 0.18 0.04 0.14 0.21 0.18 -0.01 -0.02 0.02 0.07 -0.04 -0.14 -0.05 0.01 0.00 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