Gaussian 09 GINC-KIMIK2026 CBGUSER 000073500 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.21639999999974 0 1 AuxInfo=1/0/N:27,23,20,26,25,13,17,21,14,12,16,22,15,18,19,10,24,11,9,8,6,7,3,4,5,1,2/CRV:1.2,4.2,8.3,11.3,12.3,13.3,14.3,15.3,17.3,23.1,24.1,25.1/rA:47OOO1O1O1NNNNCCCCCC3C3CC3C3CC3C3CC3CC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s1s7s10;s6s10;s7s12;s11;s7;s14s15;s2s14;s3s15;s4s16;s1;s18;s8s19s21;s21;s2s5s9;s8;s25;s26;s10;s12;s6;s13;s13;s14;s17;s17;s20;s20;s20;s23;s23;s23;s8;s25;s25;s9;s9;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13294.inp" -scrdir="/scratch/" chk=000073500.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073500 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 20 20 20 21 21 23 23 23 25 25 25 26 27 11 20 17 24 18 19 24 10 12 30 11 13 15 22 25 42 24 45 46 11 12 28 14 13 29 31 32 16 17 33 16 18 19 34 35 21 22 36 37 38 22 23 39 40 41 26 43 44 27 47 1.4279 1.4187 1.4162 1.3712 1.2261 1.227 1.2265 1.4608 1.4525 1.0185 1.4808 1.4572 1.3742 1.3682 1.438 1.0175 1.373 1.0144 1.0144 1.4989 1.4968 1.0779 1.5635 1.5022 1.0774 1.0943 1.0949 1.5159 1.525 1.0945 1.3323 1.4648 1.464 1.0944 1.097 1.5011 1.5027 1.0914 1.0935 1.095 1.3509 1.5057 1.0947 1.093 1.0958 1.4649 1.0967 1.0954 1.2006 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 17 10 12 11 11 13 22 22 25 24 24 45 6 6 11 11 12 1 1 1 7 7 10 6 6 10 10 13 7 7 7 12 12 31 11 11 11 16 16 17 7 7 16 14 14 15 2 2 2 14 14 34 3 3 15 4 4 16 1 1 1 36 36 37 18 18 22 8 8 19 21 21 21 39 39 40 2 2 5 8 8 8 26 26 43 1 2 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 20 24 30 30 13 15 15 25 42 42 45 46 46 11 28 12 28 28 7 10 14 10 14 14 13 29 13 29 29 12 31 32 31 32 32 16 17 33 17 33 33 16 18 18 15 19 19 14 34 35 34 35 35 15 21 21 16 22 22 36 37 38 37 38 38 22 23 23 19 21 21 39 40 41 40 41 41 5 9 9 26 43 44 43 44 44 111.2807 116.3119 111.3987 109.9323 112.8683 110.4737 128.5798 123.2587 114.4516 115.733 121.343 121.407 117.2499 122.8751 115.7894 107.2593 118.2778 118.3547 109.4989 109.2998 109.4335 103.9844 103.8477 120.1638 119.2009 118.1364 109.5554 120.9621 116.8144 103.5451 109.8812 112.5787 110.6658 110.7509 109.3209 101.9254 115.7694 111.8909 112.2882 106.3326 108.1976 111.7523 125.5887 122.6585 111.3184 126.7814 121.8976 108.5788 110.8705 108.2269 112.3879 109.5696 107.1176 121.7134 122.002 116.2819 120.9491 121.89 117.1609 115.2868 110.6945 107.0673 110.0893 107.0869 106.1 121.5839 113.9537 124.4616 113.6985 125.9447 120.3567 110.2552 113.0308 110.5597 108.3362 108.4481 106.0243 124.7082 110.996 124.2957 110.6655 111.8387 108.9481 108.8636 109.387 107.0485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 A89 A90 25 26 25 26 26 27 26 27 27 47 27 47 2 5 2 5 -1 -1 -2 -2 180.192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9756 179.8811 179.9986 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 20 20 20 11 11 11 24 24 24 17 17 30 30 30 30 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 25 25 42 42 22 22 22 42 42 42 45 45 46 46 6 6 6 12 12 12 28 28 28 11 11 28 28 1 1 1 7 7 7 10 10 10 6 6 6 10 10 10 29 29 29 11 11 17 17 33 33 11 11 11 16 16 16 33 33 33 7 7 18 18 7 7 16 16 14 14 15 15 3 3 15 15 4 4 16 16 18 18 23 23 18 18 18 22 22 22 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 11 11 11 20 20 20 17 17 17 24 24 10 10 12 12 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 22 22 22 22 25 25 25 25 25 25 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 7 10 14 36 37 38 14 34 35 5 9 11 28 13 29 1 10 14 1 10 14 12 31 32 12 31 32 16 18 16 18 19 21 19 21 26 43 44 26 43 44 2 5 2 5 1 7 14 1 7 14 1 7 14 13 29 13 29 16 17 33 16 17 33 16 17 33 7 31 32 7 31 32 7 31 32 15 19 15 19 15 19 2 34 35 2 34 35 2 34 35 14 19 14 19 3 21 3 21 4 22 4 22 22 23 22 23 8 21 8 21 8 19 8 19 39 40 41 39 40 41 173.2141 -73.4809 59.9997 34.3428 -91.428 153.3532 -179.9982 -56.0678 61.1386 -0.0049 -179.9989 -10.6153 149.231 7.6655 -144.5751 99.0004 -17.712 -144.2041 -109.3687 133.9189 7.4268 14.3089 -103.9294 133.9702 -130.9817 110.78 -11.3204 -3.6798 176.5778 142.262 -37.4804 121.4938 -58.4058 -28.8024 151.298 -121.617 -0.0548 118.0787 28.3345 149.8967 -91.9698 -0.0555 179.9505 -179.9931 0.0129 -167.0637 -50.2123 65.2561 -103.4794 13.3719 128.8404 33.562 150.4133 -94.1182 -5.4103 135.067 -142.4131 -1.9358 108.9635 -128.869 -4.2783 -7.8778 114.2897 -121.1195 -123.4173 -1.2498 123.3409 60.0516 177.744 -60.8532 -5.0433 112.6492 -125.948 -147.3488 -29.6563 91.7465 6.3866 -174.1963 -118.1398 61.2773 123.7077 -56.8751 63.0568 -59.9638 -178.9288 179.5354 56.5148 -62.4502 -63.4211 173.5584 54.5933 -2.0494 178.5005 177.7018 -1.7483 -1.3035 179.2908 178.9807 -0.425 3.5836 -176.4966 -177.056 2.8639 -177.9642 1.7262 1.4396 -178.87 -1.8025 178.1033 178.2785 -1.8158 179.6199 -0.2735 -0.0368 -179.9303 -72.5356 166.0485 47.3758 107.1445 -14.2714 -132.9441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17312 LenP2D= 53796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.26D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00225 0.00435 0.00500 0.00584 0.00838 0.01027 0.01241 0.01322 0.01366 0.01427 0.01454 0.01477 0.01640 0.01818 0.02040 0.02049 0.02070 0.02091 0.02096 0.02227 0.02303 0.02678 0.02864 0.03204 0.03390 0.03458 0.03889 0.04153 0.04673 0.04699 0.05398 0.05454 0.05499 0.05703 0.05979 0.06517 0.06640 0.06871 0.06932 0.06999 0.07324 0.07722 0.07766 0.08001 0.08122 0.08397 0.09780 0.10275 0.10365 0.10739 0.11264 0.11461 0.12502 0.13235 0.13593 0.15406 0.15743 0.15867 0.15966 0.15998 0.16001 0.16030 0.16059 0.16102 0.16314 0.16341 0.17235 0.18628 0.20005 0.21959 0.22029 0.22458 0.22681 0.23223 0.23830 0.24632 0.24748 0.24922 0.24984 0.25000 0.25034 0.25096 0.25458 0.25564 0.26388 0.28059 0.29081 0.29810 0.30212 0.30692 0.31220 0.31716 0.31820 0.32344 0.33628 0.33872 0.34032 0.34102 0.34184 0.34206 0.34264 0.34295 0.34307 0.34325 0.34373 0.34438 0.34564 0.34679 0.35466 0.35833 0.36225 0.36301 0.36316 0.36424 0.37919 0.39557 0.40471 0.42194 0.43587 0.44163 0.44577 0.45246 0.45254 0.46602 0.48247 0.50012 0.50522 0.52419 0.53410 0.68392 0.85344 0.91987 0.92576 1.05244 RFO step: Lambda=-1.27053679D-07. 1 2 3 0.00141476 0.00000200 0.00000000 0.00000156 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.79410 2.78247 2.81271 2.67090 2.43416 2.43571 2.36851 2.86778 2.86319 1.96609 2.81874 2.79383 2.58801 2.58580 2.78507 1.95897 2.60556 1.92103 1.91984 2.90733 2.88401 2.06028 2.98096 2.90799 2.06357 2.08835 2.08157 2.88338 2.89837 2.09046 2.63352 2.84032 2.68891 2.08559 2.08453 2.75477 2.92801 2.09298 2.09209 2.08087 2.65728 2.87585 2.09156 2.08486 2.08329 2.78505 2.08496 2.09718 2.32672 2.03157 2.01003 1.99885 1.96852 1.94916 1.95954 1.93976 2.31075 2.27012 1.95485 2.05812 2.11096 2.06622 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2.05821 2.11103 2.06618 2.10563 2.08480 2.00537 1.86728 2.07326 2.15955 1.83221 1.91807 1.93942 1.78373 1.82567 2.13129 2.04834 2.02138 1.89436 2.14660 2.07515 1.78150 1.92918 1.91749 1.92702 2.00884 1.89741 1.78658 2.03252 1.87740 1.96260 1.92059 1.88074 1.94451 2.18045 2.15822 1.92519 2.25370 2.10417 1.85545 1.90077 1.90849 1.97521 1.92101 1.90168 2.07757 2.15922 2.04638 2.18229 2.06471 2.03614 1.94682 1.95078 1.83429 1.90667 1.90515 1.91870 2.07948 2.01353 2.19018 1.89261 2.25094 2.13957 1.96350 1.97002 1.88598 1.89370 1.86104 1.88491 2.17037 1.90884 2.20396 1.93717 1.91853 1.93126 1.90990 1.89739 1.86813 3.15349 3.13917 3.15932 3.13412 -3.01463 -1.10808 1.30457 1.34622 -0.79412 -2.87470 -3.10826 -0.97466 1.10162 0.01468 -3.12862 -0.16568 2.46400 0.14287 -2.45307 1.49327 -0.50909 -2.74656 -1.99797 2.28286 0.04539 0.47269 -1.57715 2.61210 -2.22155 2.01180 -0.08214 -0.00070 -3.14081 2.69730 -0.44281 3.13078 -0.02358 -0.02559 3.10324 -2.82259 -0.70723 1.35246 0.33451 2.44987 -1.77363 0.02716 -3.11618 3.14075 -0.00259 -2.73957 -0.80109 1.22558 -1.61696 0.32153 2.34820 0.93370 2.87218 -1.38433 -0.05553 2.48614 -2.56962 -0.02795 1.90110 -2.23405 -0.12239 -0.06702 2.08102 -2.09051 -2.07275 0.07529 2.18694 0.89755 2.94894 -1.17833 -0.23682 1.81457 -2.31270 -2.80692 -0.75553 1.40039 0.07075 -3.05344 -2.12373 1.03527 2.06275 -1.06144 1.17491 -0.91079 -3.04320 -3.05457 1.14291 -0.98950 -0.93496 -3.02067 1.13011 -0.04729 3.07862 3.09284 -0.06443 0.06917 -3.07814 -3.07076 0.06511 -0.01799 3.13411 -3.14063 0.01147 3.12448 -0.01560 -0.01109 3.13201 0.03901 -3.09080 -3.11235 0.04102 3.11669 -0.03928 -0.02658 3.10064 -1.82545 2.30753 0.22432 1.31776 -0.83245 -2.91565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000014 0.009005 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.837909e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 20 20 20 21 21 23 23 23 25 25 25 26 27 11 20 17 24 18 19 24 10 12 30 11 13 15 22 25 42 24 45 46 11 12 28 14 13 29 31 32 16 17 33 16 18 19 34 35 21 22 36 37 38 22 23 39 40 41 26 43 44 27 47 1.4786 1.4724 1.4884 1.4134 1.2881 1.2889 1.2534 1.5176 1.5151 1.0404 1.4916 1.4784 1.3695 1.3683 1.4738 1.0366 1.3788 1.0166 1.0159 1.5385 1.5262 1.0903 1.5775 1.5388 1.092 1.1051 1.1015 1.5258 1.5338 1.1062 1.3936 1.503 1.4229 1.1036 1.1031 1.4578 1.5494 1.1076 1.1071 1.1011 1.4062 1.5218 1.1068 1.1033 1.1024 1.4738 1.1033 1.1098 1.2312 1.0751 -DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 17 10 12 11 11 13 22 22 25 24 24 45 6 6 11 11 12 1 1 1 7 7 10 6 6 10 10 13 7 7 7 12 12 31 11 11 11 16 16 17 7 7 16 14 14 15 2 2 2 14 14 34 3 3 15 4 4 16 1 1 1 36 36 37 18 18 22 8 8 19 21 21 21 39 39 40 2 2 5 8 8 8 26 26 43 1 2 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 20 24 30 30 13 15 15 25 42 42 45 46 46 11 28 12 28 28 7 10 14 10 14 14 13 29 13 29 29 12 31 32 31 32 32 16 17 33 17 33 33 16 18 18 15 19 19 14 34 35 34 35 35 15 21 21 16 22 22 36 37 38 37 38 38 22 23 23 19 21 21 39 40 41 40 41 41 5 9 9 26 43 44 43 44 44 115.166 114.5254 112.7881 111.6786 112.2733 111.1403 132.3963 130.0685 112.0044 117.9216 120.9492 118.386 120.6449 119.4487 114.9103 106.9819 118.7791 123.7413 104.9798 109.8852 111.1349 102.1945 104.6038 122.1145 117.3722 115.8079 108.5431 122.9929 118.8925 102.0677 110.5293 109.8678 110.3877 115.1076 108.7297 102.3635 116.4548 107.5731 112.4519 110.0339 107.7561 111.4137 124.9322 123.654 110.3046 129.1222 120.5657 106.3059 108.9024 109.3478 113.1763 110.066 108.9599 119.0447 123.7073 117.247 125.037 118.3014 116.6587 111.5285 111.7628 105.0888 109.2515 109.1703 109.9461 119.1467 115.3571 125.4961 108.4362 128.9705 122.5892 112.485 112.8831 108.0645 108.4978 106.6194 108.0114 124.3525 109.3657 126.2816 110.999 109.9227 110.6573 109.4316 108.7036 107.0311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 A88 A89 25 26 25 26 27 26 27 47 27 2 5 2 -1 -1 -2 180.6845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8586 181.0273 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 20 20 20 11 11 11 24 24 24 17 17 30 30 30 30 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 25 25 42 42 22 22 22 42 42 42 45 45 46 46 6 6 6 12 12 12 28 28 28 11 11 28 28 1 1 1 7 7 7 10 10 10 6 6 6 10 10 10 29 29 29 11 11 17 17 33 33 11 11 11 16 16 16 33 33 33 7 7 18 18 7 7 16 16 14 14 15 15 3 3 15 15 4 4 16 16 18 18 23 23 18 18 18 22 22 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 11 11 11 20 20 20 17 17 17 24 24 10 10 12 12 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 22 22 22 22 25 25 25 25 25 25 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 7 10 14 36 37 38 14 34 35 5 9 11 28 13 29 1 10 14 1 10 14 12 31 32 12 31 32 16 18 16 18 19 21 19 21 26 43 44 26 43 44 2 5 2 5 1 7 14 1 7 14 1 7 14 13 29 13 29 16 17 33 16 17 33 16 17 33 7 31 32 7 31 32 7 31 32 15 19 15 19 15 19 2 34 35 2 34 35 2 34 35 14 19 14 19 3 21 3 21 4 22 4 22 22 23 22 23 8 21 8 21 8 19 8 19 39 40 41 39 40 -172.745 -63.5183 74.7192 77.2188 -45.4057 -164.6191 -178.0951 -55.8461 63.1152 0.8495 -179.262 -9.4836 141.1818 8.1757 -140.5547 85.5198 -29.192 -157.3878 -114.5007 130.7875 2.5917 27.1121 -90.3046 149.7022 -127.269 115.3143 -4.6788 -0.0321 -179.9478 154.5642 -25.3515 179.4063 -1.3328 -1.4789 177.782 -161.6062 -40.3977 77.6098 19.3226 140.5311 -101.4613 1.5724 -178.5418 179.9586 -0.1556 -156.9591 -45.897 70.2193 -92.6333 18.4288 134.5451 53.5018 164.5638 -79.3199 -3.1721 142.4552 -147.2033 -1.5759 108.94 -127.9824 -6.9916 -3.8337 119.244 -119.7653 -118.7474 4.3303 125.321 51.4081 168.9265 -67.5374 -13.5911 103.9273 -132.5366 -160.8495 -43.3312 80.2049 4.0516 -174.9396 -121.6845 59.3243 118.189 -60.8022 67.3088 -52.1897 -174.3743 -175.0203 65.4813 -56.7033 -53.5848 -173.0833 64.7322 -2.7129 176.3782 177.2041 -3.7048 3.9722 -176.3762 -175.9336 3.7181 -1.0456 179.5796 -179.9468 0.6784 179.026 -0.8866 -0.6079 179.4795 2.2451 -177.0729 -178.3363 2.3457 178.5617 -2.2705 -1.5353 177.6325 -104.3625 132.4486 13.063 75.7312 -47.4577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.21639999999974 AuxInfo=1/0/N:27,23,20,26,25,13,17,21,14,12,16,22,15,18,19,10,24,11,9,8,6,7,3,4,5,1,2/CRV:1.2,4.2,8.3,11.3,12.3,13.3,14.3,15.3,17.3,23.1,24.1,25.1/rA:47OOO1O1O1NNNNCCCCCC3C3CC3C3CC3C3CC3CC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s1s7s10;s6s10;s7s12;s11;s7;s14s15;s2s14;s3s15;s4s16;s1;s18;s8s19s21;s21;s2s5s9;s8;s25;s26;s10;s12;s6;s13;s13;s14;s17;s17;s20;s20;s20;s23;s23;s23;s8;s25;s25;s9;s9;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.727153 0.000000 5.034033 6.812151 0.000000 5.123224 4.439557 5.348253 0.000000 5.950488 2.302166 8.085529 5.243388 0.000000 3.765995 3.439938 5.130635 5.897786 4.455883 0.000000 2.375529 4.266315 2.910195 4.582377 5.954851 2.886903 0.000000 6.862870 6.849424 4.805543 2.709282 7.441842 7.317562 5.584827 0.000000 5.509298 2.261560 8.963330 6.435027 2.299409 4.779309 6.333727 8.917470 0.000000 2.387548 2.971909 5.124684 5.565928 4.680613 1.460802 2.347761 7.248643 4.514733 0.000000 1.427926 3.020882 4.348113 4.442904 5.002487 2.599542 1.480755 6.115861 5.027305 1.498879 0.000000 3.254144 4.357439 4.541744 6.367015 5.768033 1.452499 2.324906 7.574834 5.824631 1.496827 2.412145 0.000000 3.247900 5.043724 3.100715 5.899504 6.537033 2.548562 1.457186 6.672203 6.858793 2.449928 2.448077 1.502151 0.000000 2.443210 2.388992 4.700971 3.007819 4.208844 3.378608 2.396988 5.064170 4.639024 2.654517 1.563542 3.706725 3.643672 0.000000 3.250058 4.553732 2.353172 3.549378 6.007896 3.742805 1.374246 4.221996 6.769756 3.430744 2.346216 3.528756 2.551375 2.353994 0.000000 3.292778 3.747411 3.561577 2.344402 5.151975 4.004444 2.240648 3.732505 6.003943 3.593441 2.392091 4.167285 3.573265 1.515888 1.332268 0.000000 3.649529 1.416169 5.690651 3.261654 2.709967 3.245857 3.498385 5.498339 3.565646 2.980827 2.616004 4.125311 4.439813 1.524988 3.439845 2.525274 0.000000 4.554241 5.940947 1.226121 4.122967 7.179647 4.816013 2.525343 3.786751 8.150011 4.731302 3.765064 4.493835 3.223963 3.760966 1.464842 2.454984 4.728341 0.000000 4.612252 4.568447 4.122269 1.226979 5.572729 5.273163 3.631058 2.404735 6.736837 4.997775 3.828622 5.568888 4.905187 2.664333 2.445265 1.463966 3.256000 2.896567 0.000000 1.418748 3.288103 6.371385 5.428491 5.585014 4.356093 3.646953 7.560731 4.702813 2.937758 2.349967 4.157620 4.498475 2.835332 4.385856 4.064594 3.682011 5.768873 5.225304 0.000000 5.616875 6.500016 2.388990 3.591791 7.480961 5.915212 3.827384 2.422132 8.714647 5.885429 4.828270 5.828320 4.666167 4.365297 2.519159 2.857254 5.156718 1.501060 2.476866 6.673046 0.000000 5.647621 5.969770 3.601022 2.389918 6.821185 6.104068 4.231071 1.368187 8.141415 5.997077 4.861288 6.255381 5.313903 3.981331 2.861989 2.531757 4.604532 2.490412 1.502705 6.469487 1.350890 0.000000 6.945961 7.972898 2.782791 4.914799 8.844473 7.099335 5.042540 3.009021 10.169377 7.183362 6.199741 6.915973 5.633733 5.856172 3.854299 4.355877 6.618592 2.521046 3.900998 8.078742 1.505730 2.528656 0.000000 5.052114 1.371247 7.898198 5.254872 1.226521 4.070286 5.463150 7.642721 1.373010 3.961333 4.299249 5.229638 6.082951 3.667884 5.710840 4.885608 2.367993 7.025673 5.528532 4.519978 7.490949 6.890299 8.926066 0.000000 7.715614 8.080553 5.431920 3.789259 8.793570 8.569238 6.552741 1.437963 10.169853 8.392801 7.152828 8.682376 7.651602 6.173807 5.199617 4.830534 6.772452 4.574378 3.562257 8.433163 3.156766 2.469331 3.251256 8.936453 0.000000 8.219988 8.372098 6.683294 3.943817 9.049805 9.385485 7.418564 2.387576 10.344391 9.084791 7.786872 9.571391 8.647435 6.642295 6.114626 5.498380 7.173593 5.738043 4.138445 8.733810 4.421692 3.485738 4.693460 9.175992 1.464913 0.000000 8.797393 8.791379 7.765549 4.445786 9.430030 10.166475 8.257250 3.448310 10.640788 9.782607 8.464122 10.400040 9.555971 7.230775 7.007176 6.254428 7.700700 6.780624 4.898014 9.151847 5.533516 4.508639 5.883914 9.541042 2.665553 1.200645 0.000000 2.596717 2.973423 6.140614 6.251814 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2.120740 11.001287 8.728942 7.554256 8.826442 7.704176 6.775155 5.381646 5.306760 7.463113 4.458074 4.233895 9.354142 3.039193 2.823835 2.626739 9.778996 1.103314 2.114535 3.245173 9.665454 9.828253 7.754921 8.181424 7.371669 7.020271 7.629556 7.081084 10.219982 9.230228 9.675020 2.300252 2.418658 3.687922 2.972356 0.000000 8.715997 8.693854 5.696826 4.566172 9.070395 8.502307 7.066933 2.134874 10.723777 8.803792 7.820299 8.946446 8.031746 6.909614 5.708811 5.488497 7.248725 4.883544 4.318508 9.823699 3.461737 3.041278 3.176913 9.417007 1.109780 2.110126 3.228727 9.717176 9.957487 7.510400 8.706669 7.627051 7.316785 7.243904 6.755533 10.609443 9.578486 10.310643 3.418522 2.428616 4.145639 2.796646 1.779372 0.000000 5.117624 2.414976 9.165263 6.740058 3.244840 5.505733 6.383357 9.205227 1.016564 4.658334 4.925957 6.123920 7.062741 4.651019 6.916835 6.130465 3.898356 8.395829 6.947307 4.127960 9.052117 8.451137 10.557319 2.091927 10.673409 11.259377 11.880423 3.869688 6.571833 5.949604 7.523623 7.944516 4.487043 4.358324 4.350927 3.977780 3.280403 4.843784 11.144659 11.010893 10.836166 8.720905 11.173477 11.054376 0.000000 6.578184 3.223574 10.042688 7.295440 2.606078 6.093733 7.438471 9.745749 1.015935 5.642407 6.087941 7.029352 8.081254 5.641807 7.836861 6.981680 4.484641 9.238969 7.633706 5.766349 9.782383 9.107011 11.252840 2.065211 11.172546 11.712828 12.292517 4.916512 7.458877 6.451958 8.700103 8.829836 5.667498 4.677167 4.725744 5.578553 4.912131 6.560224 11.940083 11.556784 11.553187 9.196488 11.801474 11.422292 1.765887 0.000000 10.831117 10.475329 9.210830 6.003365 10.860416 11.620575 9.930997 4.530418 12.235510 11.525941 10.279777 12.061763 11.197691 9.023508 8.616274 7.918435 9.310399 8.198848 6.521931 11.609209 6.826759 5.868039 6.839087 11.117329 3.779964 2.306293 1.075062 12.244371 13.140761 10.741148 11.735445 11.086378 8.935831 9.710804 8.495060 12.588659 11.144603 11.843151 6.552112 6.427448 7.922213 4.274218 4.277624 4.258443 12.493188 12.870876 0.000000 0.2712812 0.1210359 0.0942669 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= 297 299 299 299 299 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17033 LenP2D= 52641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.29D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 295 295 295 295 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1290.74932052686 -1290.89468490044 -0.145364373585 -1291.00312067103 -0.108435770589 -1290.33408949193 0.669031179094 -1291.17129720888 -0.837207716943 -1291.20396023340 -0.032663024527 -1291.23083851457 -0.026878281168 -1291.23795289379 -0.007114379212 -1291.23838937928 -0.000436485493 -1291.23846603530 -0.000076656027 -1291.23847309980 -0.000007064491 -1291.23890619650 -0.000433096709 -1291.23891239470 -0.000006198196 -1291.23890436058 0.000008034124 -1291.23891321541 -0.000008854837 -1291.23891365485 -0.000000439441 -1291.23891369435 -0.000000039492 -1291.23891369596 -0.000000001617 -1291.23891369649 -0.000000000528 -1291.23891369650 -0.000000000008 -1291.23891369646 0.000000000035 -1291.23891370 21 1.287486080583e+03 -8.180633908827e+03 3.020124228311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.57005915e-01 1.55628056e-01 -8.61138609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003762457 -0.026330487 -0.007987861 0.023606813 -0.006334458 -0.028193413 0.001756283 -0.069645083 0.007768440 -0.006974121 0.074694875 -0.005965717 -0.018357568 0.012606217 0.038737177 0.006743722 0.016189456 0.033946475 -0.000102333 -0.001922505 -0.002861078 0.007236355 0.004622417 0.011139332 0.010825861 -0.001247839 -0.012986402 0.017057462 -0.001642181 -0.021544325 -0.019902283 0.016201883 0.012853473 0.010963689 -0.031075203 -0.014235143 -0.003352313 -0.012898013 -0.002440043 -0.010320077 0.002622441 0.007073284 0.009409747 -0.029559897 0.004168936 -0.015157014 0.051106673 0.002346501 -0.030386260 0.000038968 0.007829160 -0.021720569 0.058687499 -0.004148343 0.029148119 -0.060988614 0.003673116 0.014112537 0.010824131 -0.030607577 0.002358777 -0.041168432 -0.000724299 0.014923576 0.015462108 -0.000044012 -0.000727281 0.004257239 0.004159614 0.025010233 0.006202507 -0.011274794 -0.020542773 0.001608866 0.001074719 0.009421535 -0.047909980 0.023473416 -0.014644397 0.048769359 -0.027163575 0.006801426 0.007375641 -0.002568985 0.009254909 -0.006254602 0.003599262 -0.010246920 0.006718957 0.013417615 0.000997903 -0.007833251 -0.000979246 -0.007950868 -0.003088710 0.002396272 0.005679096 0.002324949 -0.006255831 0.001387643 -0.003070923 0.006423188 -0.006681303 0.001950831 0.001876499 0.002027110 0.004141913 0.008044069 -0.003245054 0.010212715 -0.000287585 0.002451622 -0.004105862 -0.005271992 -0.003247591 -0.006874423 -0.003138807 -0.003879651 0.006691563 0.000555696 0.002983293 -0.006649213 -0.000146426 0.002021085 0.008296176 -0.005807507 0.003512109 -0.005151003 -0.001341956 -0.011726350 -0.002407126 0.001970291 -0.001411250 -0.002405933 -0.002857254 -0.004052560 0.000873681 0.005594935 -0.001299912 0.006082671 -0.003289297 0.074694875 0.018045023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1291.29658619791 -1291.29659477118 -0.000008573265 -1291.29659307956 0.000001691615 -1291.29659484843 -0.000001768872 -1291.29659490234 -0.000000053912 -1291.29659490758 -0.000000005231 -1291.29659491182 -0.000000004244 -1291.29659491231 -0.000000000494 -1291.29659491234 -0.000000000030 -1291.29659491231 0.000000000037 -1291.29659491 10 1.285288809538e+03 -8.060708607523e+03 2.961670039501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803541 -18.777889 -18.753911 -18.748323 -18.747433 -14.059984 -14.046066 -14.032284 -14.014098 -10.051824 -10.014830 -9.990772 -9.988411 -9.982967 -9.976998 -9.975775 -9.957480 -9.952585 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13243 0.85927 0.94773 0.92321 1.15502 1.22957 1.01651 0.32411 0.40242 0.26311 1.13236 0.85936 0.94470 0.90116 1.06049 1.17562 1.18867 0.27982 0.36949 0.40524 1.13254 0.85916 0.97277 0.87748 1.32355 1.03438 1.00186 0.44073 0.22968 0.37535 1.13252 0.85918 0.96967 0.88451 1.30484 1.03523 1.02572 0.43904 0.22259 0.38455 1.13253 0.85919 0.97542 0.84904 1.21045 1.13386 1.03816 0.40587 0.39812 0.26448 1.15988 0.83030 0.88423 0.86270 1.06314 0.91777 0.92019 0.23503 0.20666 0.23909 1.15922 0.83089 0.82223 0.75231 0.96663 0.97714 1.12296 0.10169 0.11052 0.35250 1.15912 0.83113 0.82064 0.74695 0.94493 1.01767 1.14633 0.08327 0.21690 0.43607 1.15906 0.83139 0.82255 0.71084 1.00468 1.11967 1.03359 0.25661 0.41239 0.27003 1.17430 0.81405 0.74218 0.58966 0.94062 0.88827 0.78794 0.23637 0.03331 0.09781 1.17458 0.81370 0.75279 0.52865 0.85434 0.84645 0.76155 -0.02105 0.02844 -0.03264 1.17434 0.81414 0.74600 0.55510 0.91952 0.84219 0.83669 0.16785 0.06928 0.09812 1.17431 0.81416 0.73850 0.63962 0.87574 0.82899 0.93962 0.09292 0.07887 0.22421 1.17426 0.81390 0.71955 0.63997 0.85226 0.87005 0.92516 0.03591 0.04059 0.15703 1.17444 0.81364 0.76895 0.40681 0.86099 0.94143 0.75713 0.04929 0.00491 0.13503 1.17420 0.81385 0.73579 0.43730 0.88997 0.89118 0.86897 -0.07111 -0.19196 0.26678 1.17442 0.81405 0.74577 0.65132 0.73246 0.92998 0.92035 0.04685 0.17266 0.12212 1.17452 0.81372 0.78117 0.35656 0.91261 0.85085 0.74121 0.15338 0.08035 0.19933 1.17451 0.81367 0.77576 0.40959 0.92023 0.85252 0.73311 0.26921 0.09880 0.19636 1.17435 0.81431 0.74646 0.69070 0.81417 0.89409 0.92819 0.12010 0.16250 0.20048 1.17426 0.81399 0.73771 0.41909 0.88523 0.87883 0.85520 -0.07941 -0.18839 0.23891 1.17445 0.81377 0.76256 0.42180 0.85220 0.92429 0.76591 0.01806 -0.11510 0.17073 1.17416 0.81431 0.71947 0.73585 0.88965 0.93303 0.91439 0.19064 0.24587 0.21948 1.17456 0.81439 0.80319 0.12647 0.83209 0.78919 0.83475 0.07992 0.13829 0.09647 1.17423 0.81430 0.73490 0.66054 0.77931 0.93028 0.96544 0.05663 0.11662 0.19170 1.17453 0.81395 0.75645 0.27696 0.85470 0.88147 0.80689 0.10035 0.02541 0.14783 1.17455 0.81407 0.74424 0.56250 0.82934 0.89774 0.81634 0.20167 0.18128 0.22906 0.51549 0.21583 0.51454 0.22640 0.50177 0.22810 0.50943 0.23944 0.50382 0.21931 0.50727 0.21018 0.51246 0.25362 0.50909 0.20359 0.51462 0.27206 0.51103 0.25309 0.51317 0.24730 0.50951 0.26273 0.51365 0.26370 0.50400 0.20272 0.46997 0.16157 0.50787 0.22545 0.50659 0.23965 0.48876 0.18132 0.48750 0.16966 0.49740 0.22062 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.253378 -0.316901 -0.247489 -0.257838 -0.267116 -0.318995 -0.196096 -0.403014 -0.620813 -0.304496 0.293187 -0.223226 -0.406934 -0.228671 0.087376 0.185028 -0.309980 -0.063696 -0.243761 -0.545347 0.264583 0.211329 -0.836859 0.310681 -0.423954 0.161462 -0.450788 0.268674 0.259060 0.270132 0.251126 0.276870 0.282553 0.233926 0.287322 0.213319 0.235884 0.239530 0.227757 0.222646 0.293278 0.368452 0.266676 0.253762 0.329922 0.342839 0.281981 0.00000 4.58181179e-01 1.60607291e-01 -1.03940162e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1646 0.4082 -2.6419 2.9159 -109.8940 -165.4246 -164.8495 -1.2373 -18.0929 -9.4051 36.8287 -18.7019 -18.1268 -1.2373 -18.0929 -9.4051 26.0870 15.8981 -22.6307 41.3066 119.0955 -66.0438 -18.0327 -10.7643 -30.0344 -15.8101 -8240.2325 -3916.7591 -1019.3469 140.3145 -66.4347 -184.8714 -142.1873 -38.0788 -92.3570 -1676.5581 -1897.4681 -911.8751 -156.4894 46.5958 -12.6456 0 -1291.2965949 3.909E-9 3.284E-5 27.3812465,-13.9044188,-13.4768277,-0.9199217,-13.451649,-6.9924982 C01 [X(C18H20N4O5)] 0.4581812 0.1606073 -1.0394016 @ -0.000016619 0.000008138 -0.000079522 -0.000005854 0.000010432 -0.000001520 0.000020848 -0.000058702 -0.000001481 0.000008196 0.000036164 -0.000021387 0.000016858 -0.000002789 -0.000045207 -0.000020912 -0.000024004 -0.000063047 -0.000023257 0.000044173 -0.000034825 0.000091613 0.000012136 0.000023892 -0.000018335 0.000002341 -0.000008707 -0.000044738 0.000045056 -0.000028381 0.000069588 -0.000099583 0.000097551 0.000011185 -0.000033125 0.000040613 0.000065151 0.000036283 0.000006805 -0.000000893 0.000036171 0.000007815 -0.000024702 -0.000046972 -0.000012931 0.000029611 0.000065876 -0.000010829 -0.000010412 0.000006092 0.000001948 -0.000025302 0.000100865 0.000039606 -0.000010445 -0.000082717 0.000038555 -0.000026339 -0.000020471 0.000066822 0.000055636 -0.000056669 0.000017989 -0.000062287 0.000072638 -0.000013410 -0.000030961 -0.000001615 -0.000073110 -0.000014340 -0.000019832 0.000050984 -0.000101811 -0.000017269 0.000026382 0.000009634 0.000004068 0.000001904 0.000028099 -0.000008347 -0.000016335 -0.000007780 0.000001700 0.000003830 -0.000000709 0.000013630 -0.000000316 0.000009732 0.000003666 0.000002565 -0.000032779 -0.000005834 0.000006426 -0.000006811 -0.000012081 0.000007550 0.000008520 -0.000006120 -0.000000563 0.000000681 -0.000008636 -0.000006923 0.000002664 -0.000004269 -0.000007233 0.000008632 0.000002907 -0.000008218 0.000001277 0.000007263 -0.000024314 0.000007212 0.000000538 -0.000003779 0.000001670 0.000009229 0.000024769 0.000008842 0.000002121 0.000028141 0.000001709 -0.000000412 -0.000003823 -0.000003726 -0.000025297 -0.000011943 0.000004792 0.000011796 -0.000008479 0.000023993 -0.000002106 -0.000019597 0.000008431 0.000002859 0.000002117 0.000006857 0.000001338 -0.000004830 -0.000012417 -0.000000630 0.000014448 352.21639999999974 AuxInfo=1/0/N:27,23,20,26,25,13,17,21,14,12,16,22,15,18,19,10,24,11,9,8,6,7,3,4,5,1,2/CRV:1.2,4.2,8.3,11.3,12.3,13.3,14.3,15.3,17.3,23.1,24.1,25.1/rA:47OOO1O1O1NNNNCCCCCC3C3CC3C3CC3C3CC3CC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s1s7s10;s6s10;s7s12;s11;s7;s14s15;s2s14;s3s15;s4s16;s1;s18;s8s19s21;s21;s2s5s9;s8;s25;s26;s10;s12;s6;s13;s13;s14;s17;s17;s20;s20;s20;s23;s23;s23;s8;s25;s25;s9;s9;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000073500 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H20N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.21639999999974 0 1 AuxInfo=1/0/N:27,23,20,26,25,13,17,21,14,12,16,22,15,18,19,10,24,11,9,8,6,7,3,4,5,1,2/CRV:1.2,4.2,8.3,11.3,12.3,13.3,14.3,15.3,17.3,23.1,24.1,25.1/rA:47OOO1O1O1NNNNCCCCCC3C3CC3C3CC3C3CC3CC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s1s7s10;s6s10;s7s12;s11;s7;s14s15;s2s14;s3s15;s4s16;s1;s18;s8s19s21;s21;s2s5s9;s8;s25;s26;s10;s12;s6;s13;s13;s14;s17;s17;s20;s20;s20;s23;s23;s23;s8;s25;s25;s9;s9;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26043.inp" -scrdir="/scratch/" chk=000073500-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 000073500 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000229 0.000054 0.137188 0.025251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.104598e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2522.4531959740 310 728 310 98 98 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.21639999999974 AuxInfo=1/0/N:27,23,20,26,25,13,17,21,14,12,16,22,15,18,19,10,24,11,9,8,6,7,3,4,5,1,2/CRV:1.2,4.2,8.3,11.3,12.3,13.3,14.3,15.3,17.3,23.1,24.1,25.1/rA:47OOO1O1O1NNNNCCCCCC3C3CC3C3CC3C3CC3CC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s1s7s10;s6s10;s7s12;s11;s7;s14s15;s2s14;s3s15;s4s16;s1;s18;s8s19s21;s21;s2s5s9;s8;s25;s26;s10;s12;s6;s13;s13;s14;s17;s17;s20;s20;s20;s23;s23;s23;s8;s25;s25;s9;s9;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.782983 0.000000 5.066710 6.978137 0.000000 5.340757 4.541175 5.521953 0.000000 6.026541 2.359614 8.264610 5.354318 0.000000 3.851165 3.898150 4.830110 5.986136 4.814169 0.000000 2.356098 4.398760 2.913636 4.688671 6.094935 2.819309 0.000000 6.850571 6.888192 4.909652 2.598834 7.593136 7.211507 5.534604 0.000000 5.579673 2.278407 9.157116 6.525405 2.348887 5.376783 6.503602 8.977384 0.000000 2.469939 3.188668 5.050565 5.711289 4.786748 1.517564 2.358248 7.224247 4.783787 0.000000 1.478571 3.086179 4.376393 4.568858 5.049077 2.639262 1.491611 6.072291 5.123238 1.538492 0.000000 3.230495 4.675380 4.408172 6.552222 6.057884 1.515135 2.346291 7.597149 6.227082 1.526151 2.463257 0.000000 3.087340 5.322800 3.035345 6.099554 6.880850 2.609140 1.478433 6.732747 7.200252 2.488152 2.466242 1.538840 0.000000 2.521206 2.418613 4.790707 3.128344 4.257044 3.477171 2.428946 5.029706 4.688631 2.726840 1.577454 3.823596 3.749499 0.000000 3.284966 4.677934 2.407946 3.651342 6.151450 3.619614 1.369516 4.180658 6.919852 3.426516 2.360921 3.542382 2.606093 2.397080 0.000000 3.376086 3.803433 3.692413 2.406625 5.230139 3.982548 2.282832 3.670129 6.075714 3.632772 2.418094 4.259690 3.701391 1.525817 1.393599 0.000000 3.731481 1.488421 5.809835 3.336069 2.757085 3.471120 3.585852 5.512466 3.638758 3.081066 2.645075 4.342635 4.681910 1.533751 3.521166 2.543227 0.000000 4.615753 6.111795 1.288103 4.236625 7.376400 4.633903 2.547944 3.784423 8.350049 4.728871 3.813790 4.481498 3.269923 3.845152 1.503032 2.553979 4.849711 0.000000 4.672062 4.612575 4.235332 1.288925 5.672751 5.212133 3.618608 2.369414 6.793992 5.005471 3.821888 5.620936 4.990001 2.663197 2.446134 1.422910 3.269202 2.951330 0.000000 1.472419 3.474969 6.520374 5.998288 5.789812 4.519777 3.723353 7.864129 4.792689 3.009324 2.491137 4.082615 4.352139 3.170929 4.603758 4.397938 3.987665 6.008147 5.596488 0.000000 5.667852 6.684361 2.422474 3.727109 7.731895 5.757119 3.817657 2.503985 8.927699 5.886166 4.862245 5.821404 4.702043 4.455014 2.527929 2.946948 5.301153 1.457760 2.593276 6.972073 0.000000 5.679084 6.085130 3.667859 2.440443 7.021157 5.992829 4.197019 1.368349 8.281058 5.994781 4.857524 6.275683 5.367550 4.011052 2.832858 2.530575 4.686614 2.469642 1.549433 6.799804 1.406171 0.000000 7.008205 8.183662 2.840670 5.042455 9.128789 6.927457 5.063001 3.155417 10.414750 7.193812 6.256485 6.911054 5.684408 5.964885 3.895977 4.465422 6.784348 2.518172 4.029058 8.369435 1.521833 2.603539 0.000000 5.135480 1.413378 8.095180 5.367616 1.253361 4.560599 5.627838 7.743954 1.378801 4.162370 4.380739 5.580986 6.427237 3.725952 5.868146 4.970653 2.441212 7.233345 5.612203 4.697904 7.727036 7.061200 9.192893 0.000000 8.176882 8.351253 5.563152 4.026243 8.954651 8.445708 6.735774 1.473796 10.425444 8.554987 7.426155 8.787321 7.815076 6.471484 5.368930 5.060934 6.958369 4.646093 3.824620 9.252367 3.201695 2.576960 3.140187 9.174051 0.000000 9.108122 9.044232 6.964692 4.524190 9.561175 9.627080 7.913539 2.429165 11.005609 9.639492 8.444709 10.016056 9.090843 7.333290 6.560963 6.048333 7.735235 5.993432 4.694455 10.058418 4.581333 3.746231 4.565572 9.798508 1.473786 0.000000 10.001116 9.768506 8.160527 5.241919 10.211798 10.676739 8.974927 3.520163 11.623320 10.627608 9.400497 11.096820 10.206286 8.200318 7.641920 7.016211 8.536486 7.164003 5.628159 10.855515 5.774964 4.859292 5.776284 10.461658 2.704906 1.231244 0.000000 2.802086 2.948043 6.131328 6.311832 4.544578 2.210297 3.373675 8.066401 4.092996 1.090251 2.273909 2.316502 3.470497 3.262893 4.425351 4.440565 3.348156 5.783076 5.770269 2.777115 6.896542 6.894287 8.241983 3.753872 9.443236 10.455230 11.388997 0.000000 3.934895 5.441264 5.173326 7.638690 6.739698 2.220067 3.355451 8.663911 6.721720 2.310105 3.427322 1.091996 2.276910 4.846266 4.587249 5.347048 5.292125 5.423364 6.711883 4.601032 6.803263 7.333420 7.804048 6.233894 9.824693 11.076784 12.169160 2.726487 0.000000 4.103964 4.013838 4.185834 5.284726 4.783067 1.040407 2.570849 6.315281 5.726683 2.146748 2.710327 2.131360 2.642526 3.207188 2.997717 3.361616 3.206024 3.880202 4.458230 4.957114 4.888887 5.121486 6.040676 4.707812 7.506855 8.711888 9.780840 3.006498 3.001521 0.000000 3.072704 5.974053 3.437073 6.785753 7.728271 3.533522 2.133765 7.365814 7.791568 3.113237 2.983779 2.184986 1.105109 4.384050 3.281729 4.392140 5.477903 3.837006 5.673305 4.317200 5.277076 6.005641 6.165719 7.148699 8.405692 9.657821 10.757029 3.927884 2.560450 3.712954 0.000000 4.119757 6.074237 2.393809 6.341006 7.397968 3.014151 2.122741 6.591068 7.985598 3.353782 3.360831 2.240509 1.101522 4.410241 2.777556 4.035998 5.248880 2.942867 5.149504 5.424933 4.360326 5.239717 5.121336 7.103476 7.529692 8.890027 10.057496 4.373332 2.829295 2.789661 1.793426 0.000000 2.470397 2.569704 5.491491 3.199855 4.631503 4.440275 3.152757 5.289892 4.685397 3.442165 2.183075 4.621382 4.495231 1.106226 3.126667 2.169866 2.147319 4.513941 3.005657 2.813418 5.003274 4.415561 6.508838 3.924190 6.735503 7.434072 8.191786 3.766485 5.580213 4.278716 4.932310 5.249638 0.000000 4.220622 2.120789 5.612723 3.885212 2.654869 2.798918 3.592943 5.738112 3.948551 2.900738 2.898358 3.957369 4.448551 2.214227 3.573578 2.887414 1.103644 4.772935 3.643557 4.611332 5.297616 4.853553 6.696497 2.674671 7.114212 8.010277 8.885368 3.265526 4.869694 2.436729 5.381128 4.867881 3.094620 0.000000 4.574546 2.126052 6.261236 2.660527 2.769443 4.462076 4.367598 5.021336 3.981571 4.170643 3.580310 5.376206 5.577399 2.174893 3.993684 2.771758 1.103087 5.164567 2.989107 4.805721 5.314590 4.444170 6.773382 2.735446 6.454055 7.075167 7.782116 4.440915 6.354218 4.049908 6.382338 6.051789 2.512413 1.796087 0.000000 2.142798 3.730304 6.980775 6.850286 5.870799 4.330362 4.138261 8.717657 4.678295 2.853715 2.920680 3.843235 4.438624 3.851369 5.205238 5.129659 4.430582 6.600504 6.410488 1.107557 7.678588 7.598544 9.050619 4.759204 10.109665 10.978812 11.811940 2.313607 4.128891 4.976216 4.377885 5.529386 3.706008 4.866379 5.361196 0.000000 2.145327 2.635827 6.900111 5.450935 4.960884 4.668797 4.088857 7.572064 3.922062 3.254887 2.687804 4.582913 4.937131 2.814980 4.740185 4.211521 3.345482 6.209298 5.267575 1.107088 7.008270 6.624393 8.476802 3.833154 9.007801 9.712498 10.440708 2.939658 5.208501 5.012859 5.100087 5.952515 2.294822 4.121389 4.043517 1.805795 0.000000 2.055400 4.410882 7.018020 6.521137 6.746171 5.544069 4.408132 8.304371 5.607710 4.034034 3.371425 4.950185 5.026123 3.968124 5.225724 5.047708 4.913658 6.536649 6.149638 1.101146 7.457201 7.288731 8.805533 5.621080 9.648569 10.385262 11.130736 3.832342 5.403297 5.954427 4.789688 6.094076 3.400247 5.622217 5.624954 1.800048 1.808287 0.000000 7.366217 8.809721 3.436937 5.442819 9.902443 7.762774 5.629059 3.398994 11.069231 7.872586 6.804180 7.616956 6.293102 6.505712 4.490177 5.016198 7.455909 3.170399 4.507351 8.721176 2.197577 3.066900 1.106805 9.890057 3.144253 4.398954 5.533615 8.903664 8.500848 6.927347 6.622948 5.805309 6.898843 7.494653 7.411034 9.474073 8.861387 9.031228 0.000000 7.841366 8.603444 3.722676 5.234983 9.287731 7.420647 5.847800 3.085990 10.775422 7.828058 6.965764 7.587776 6.478643 6.529081 4.628149 5.022706 7.148645 3.347714 4.385945 9.157881 2.199752 2.903159 1.103261 9.493572 2.745035 4.162338 5.366710 8.862751 8.490278 6.463202 7.063993 5.863940 7.116298 6.985699 7.019724 9.828452 9.174040 9.654745 1.793608 0.000000 7.068631 8.496147 2.312086 5.842021 9.473128 6.726776 4.976216 4.190625 10.711946 7.098279 6.316011 6.586037 5.311227 6.285154 4.012849 4.868174 7.135834 2.516742 4.717705 8.490112 2.138178 3.453879 1.102431 9.514346 4.222391 5.651818 6.861011 8.178460 7.379433 5.887502 5.743881 4.592816 6.920245 6.937294 7.274481 9.072119 8.713508 8.947969 1.771537 1.784571 0.000000 6.884479 6.488236 5.670194 1.989132 7.088211 7.356193 5.833259 1.036641 8.466307 7.283656 6.122405 7.852844 7.135744 4.877379 4.543357 3.723908 5.188358 4.459489 2.303853 7.737294 3.345810 2.002487 4.168719 7.259409 2.162758 2.557430 3.389386 8.025025 8.939784 6.502696 7.795621 7.118493 5.018426 5.527323 4.528813 8.616301 7.309332 8.179335 4.409126 4.088062 5.178065 0.000000 8.189791 8.844225 5.211350 4.657280 9.655068 8.665431 6.712602 2.120740 11.001287 8.728942 7.554256 8.826443 7.704176 6.775156 5.381646 5.306760 7.463113 4.458075 4.233895 9.354143 3.039193 2.823836 2.626740 9.778997 1.103314 2.114535 3.245172 9.665454 9.828254 7.754922 8.181424 7.371669 7.020271 7.629556 7.081084 10.219982 9.230229 9.675020 2.300252 2.418659 3.687922 2.972357 0.000000 8.715997 8.693855 5.696826 4.566172 9.070396 8.502307 7.066933 2.134873 10.723776 8.803792 7.820299 8.946446 8.031746 6.909614 5.708811 5.488496 7.248724 4.883544 4.318508 9.823699 3.461738 3.041278 3.176913 9.417007 1.109780 2.110126 3.228727 9.717175 9.957488 7.510401 8.706669 7.627051 7.316785 7.243904 6.755534 10.609443 9.578486 10.310643 3.418522 2.428616 4.145639 2.796646 1.779372 0.000000 5.117624 2.414976 9.165263 6.740058 3.244840 5.505733 6.383358 9.205228 1.016564 4.658334 4.925957 6.123920 7.062741 4.651019 6.916835 6.130465 3.898357 8.395829 6.947307 4.127959 9.052117 8.451137 10.557319 2.091927 10.673410 11.259377 11.880423 3.869689 6.571833 5.949604 7.523624 7.944517 4.487043 4.358324 4.350927 3.977780 3.280402 4.843784 11.144659 11.010893 10.836167 8.720904 11.173477 11.054376 0.000000 6.578184 3.223574 10.042688 7.295440 2.606078 6.093733 7.438472 9.745750 1.015936 5.642407 6.087942 7.029352 8.081255 5.641807 7.836861 6.981681 4.484642 9.238969 7.633706 5.766349 9.782383 9.107011 11.252839 2.065211 11.172546 11.712828 12.292517 4.916512 7.458877 6.451958 8.700104 8.829837 5.667498 4.677168 4.725744 5.578553 4.912130 6.560225 11.940083 11.556785 11.553187 9.196488 11.801474 11.422292 1.765887 0.000000 10.831117 10.475329 9.210831 6.003365 10.860416 11.620576 9.930998 4.530418 12.235510 11.525941 10.279777 12.061763 11.197691 9.023509 8.616274 7.918436 9.310399 8.198849 6.521932 11.609210 6.826759 5.868040 6.839087 11.117329 3.779964 2.306294 1.075063 12.244371 13.140762 10.741149 11.735445 11.086379 8.935831 9.710804 8.495060 12.588660 11.144604 11.843151 6.552113 6.427449 7.922213 4.274219 4.277624 4.258444 12.493189 12.870876 0.000000 C18H20N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.21639999999974 AuxInfo=1/0/N:27,23,20,26,25,13,17,21,14,12,16,22,15,18,19,10,24,11,9,8,6,7,3,4,5,1,2/CRV:1.2,4.2,8.3,11.3,12.3,13.3,14.3,15.3,17.3,23.1,24.1,25.1/rA:47OOO1O1O1NNNNCCCCCC3C3CC3C3CC3C3CC3CC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s1s7s10;s6s10;s7s12;s11;s7;s14s15;s2s14;s3s15;s4s16;s1;s18;s8s19s21;s21;s2s5s9;s8;s25;s26;s10;s12;s6;s13;s13;s14;s17;s17;s20;s20;s20;s23;s23;s23;s8;s25;s25;s9;s9;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2712813 0.1210359 0.0942669 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= 20503 NPrTT= 105738 LenC2= 17033 LenP2D= 52641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.29D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 295 295 295 295 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1290.79102868079 -1290.90649743992 -0.115468759129 -1291.02143368218 -0.114936242258 -1290.26064676918 0.760786912997 -1291.24208857026 -0.981441801081 -1291.27662537703 -0.034536806774 -1291.28424001578 -0.007614638746 -1291.29514665206 -0.010906636282 -1291.29662878651 -0.001482134450 -1291.29669470617 -0.000065919658 -1291.29671464210 -0.000019935926 -1291.29659006102 0.000124581074 -1291.29659419155 -0.000004130527 -1291.29658317315 0.000011018400 -1291.29659533731 -0.000012164160 -1291.29659637369 -0.000001036377 -1291.29659645085 -0.000000077166 -1291.29659645731 -0.000000006454 -1291.29659645815 -0.000000000849 -1291.29659645822 -0.000000000064 -1291.29659645829 -0.000000000074 -1291.29659646 21 1.285288827412e+03 -8.060708804991e+03 2.961670185146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 9.03D+02 1.53D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 3.34D+02 3.19D+00. 141 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 1.25D+00 1.09D-01. 141 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 8.28D-04 3.13D-03. 114 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.23D-07 2.37D-05. 13 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 1.68D-11 2.22D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 4.75D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.41D-14 Solved reduced A of dimension 694 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.765 47.597 277.470 -9.026 14.595 158.141 504.239 213.511 803.776 -14.465 53.149 291.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9134.300S Wed Jun 7 04:59:24 2017 -18.80354 -18.77788 -18.75391 -18.74833 -18.74743 -14.05999 -14.04606 -14.03229 -14.01409 -10.05182 -10.01483 -9.99077 -9.98841 -9.98296 -9.97700 -9.97578 -9.95748 -9.95258 -9.95217 -9.95048 -9.94589 -9.93477 -9.93451 -9.92536 -9.91829 -9.91781 -9.89246 -1.00824 -0.96733 -0.94800 -0.93858 -0.92834 -0.91558 -0.88187 -0.87918 -0.84303 -0.77594 -0.75026 -0.72656 -0.70892 -0.68519 -0.67277 -0.66126 -0.63085 -0.62195 -0.61133 -0.59478 -0.57444 -0.55583 -0.54451 -0.53376 -0.52472 -0.51282 -0.50632 -0.48879 -0.48194 -0.47288 -0.46437 -0.45871 -0.44797 -0.44216 -0.43354 -0.42947 -0.42010 -0.40797 -0.40650 -0.40517 -0.39645 -0.39086 -0.38762 -0.38143 -0.37731 -0.37183 -0.36626 -0.36191 -0.35877 -0.35810 -0.34616 -0.33720 -0.33339 -0.32183 -0.31786 -0.31415 -0.30225 -0.29269 -0.28662 -0.28231 -0.26614 -0.25637 -0.25310 -0.24062 -0.23206 -0.22923 -0.21904 -0.21287 -0.20741 -0.20612 -0.18419 -0.13224 -0.03007 -0.02285 -0.01643 -0.00880 -0.00576 0.02633 0.03021 0.05085 0.05124 0.05945 0.06794 0.07102 0.07696 0.08125 0.08294 0.09262 0.09405 0.10306 0.10442 0.10927 0.11277 0.11699 0.12051 0.12544 0.12937 0.13539 0.13818 0.14315 0.15391 0.15782 0.15979 0.16282 0.16910 0.17387 0.17593 0.17775 0.18570 0.19202 0.19747 0.19951 0.20075 0.21467 0.21867 0.22112 0.22706 0.23037 0.23552 0.24119 0.24662 0.25177 0.25535 0.25987 0.26689 0.26718 0.27147 0.27533 0.28490 0.28993 0.29296 0.29788 0.30101 0.30800 0.31262 0.31845 0.32120 0.32738 0.32953 0.34297 0.34357 0.34988 0.35363 0.35974 0.36326 0.37180 0.37772 0.37900 0.38637 0.39180 0.39854 0.40316 0.41051 0.42165 0.42601 0.43116 0.43679 0.43875 0.44884 0.45218 0.45858 0.46856 0.47801 0.48034 0.48657 0.48946 0.49360 0.50377 0.51047 0.51450 0.52167 0.53867 0.54492 0.56678 0.57220 0.57543 0.58702 0.59131 0.59800 0.60179 0.61230 0.62788 0.64462 0.65367 0.66916 0.67786 0.68836 0.71935 0.72577 0.73942 0.75571 0.76458 0.76894 0.77906 0.79658 0.80776 0.81317 0.82756 0.84171 0.84865 0.85247 0.85912 0.86238 0.87475 0.88788 0.90132 0.91180 0.91822 0.92092 0.92674 0.93639 0.94173 0.95410 0.97064 0.98289 0.98759 0.99225 1.00097 1.01688 1.03139 1.04275 1.05799 1.06301 1.06676 1.07984 1.10314 1.11044 1.12374 1.13080 1.14421 1.14815 1.17054 1.17898 1.18567 1.20220 1.22086 1.23483 1.23901 1.24159 1.25159 1.27404 1.28332 1.31235 1.32099 1.37528 1.37858 1.39313 1.45146 1.45533 1.50960 1.60787 1.64977 1.69801 1.74234 1.76320 1.81024 22.30457 22.35384 22.36834 22.45123 22.51818 22.54902 22.55949 22.58598 22.58781 22.59982 22.60546 22.63118 22.64150 22.64715 22.70042 22.73162 22.74747 22.79157 31.43579 31.47070 31.50046 31.55895 41.51634 41.52755 41.54867 41.57179 41.57625 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.253352 -0.316926 -0.247484 -0.257826 -0.267121 -0.318982 -0.196130 -0.402991 -0.620813 -0.304403 0.293171 -0.223130 -0.406871 -0.228937 0.087490 0.185016 -0.309844 -0.063736 -0.243792 -0.545396 0.264465 0.211356 -0.836824 0.310673 -0.423831 0.161455 -0.450777 0.268626 0.258993 0.270132 0.251112 0.276860 0.282591 0.233911 0.287332 0.213314 0.235891 0.239547 0.227753 0.222636 0.293275 0.368450 0.266648 0.253721 0.329923 0.342847 0.281977 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 25 26 27 O O O O O N N N N C C C C C C C C C C C C C C C C C C -0.253352 -0.316926 -0.247484 -0.257826 -0.267121 -0.048850 -0.196130 -0.034542 0.051957 -0.035777 0.293171 0.035863 0.121101 0.053654 0.087490 0.185016 0.211399 -0.063736 -0.243792 0.143357 0.264465 0.211356 -0.093160 0.310673 0.096537 0.161455 -0.168800 0.00000 -4.90064371e-01 1.05405217e-01 1.03192554e+00 3.17764595e+02 4.75969760e+01 2.77469771e+02 -9.02630049e+00 1.45954314e+01 1.58141475e+02 -4.6222 -1.5326 -0.0006 0.0001 0.0009 7.7206 14.7398 24.6016 33.9378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6082 24.5888 33.9214 39.5123 44.6590 58.6691 67.8279 87.5904 92.0595 99.5359 127.6704 138.2686 155.7684 158.4690 167.5390 170.1153 185.4326 198.9478 207.5630 221.8589 229.6243 244.5274 280.5685 300.7806 312.7651 318.5178 326.0917 340.8677 372.1835 402.3349 409.0008 413.5687 448.1089 469.7455 479.3745 486.9005 498.7139 504.5094 507.6656 547.8472 564.1765 587.7111 629.4101 636.5264 644.4243 681.4127 695.5140 703.4629 714.5312 725.5359 738.1508 753.5747 775.8489 780.8220 799.4966 807.2567 840.8293 887.1434 899.1713 920.8002 938.9760 945.8482 955.5270 964.9748 980.0897 989.0424 998.8636 1011.7800 1036.9536 1039.1109 1054.3283 1057.5462 1070.1628 1079.8422 1089.8034 1112.9073 1119.2789 1122.3948 1130.9011 1151.4121 1175.1511 1189.4918 1201.0187 1212.7856 1222.3931 1227.0065 1238.8230 1280.1722 1285.7212 1293.3425 1299.7135 1312.7881 1315.7053 1337.9759 1350.9177 1373.5167 1380.1612 1395.2195 1435.6938 1452.5474 1461.8099 1466.5949 1474.8011 1476.8122 1477.9684 1485.1070 1491.5301 1503.7177 1507.2656 1564.6130 1589.8782 1593.0958 1610.6514 1693.3652 2155.7167 2957.5890 2958.3705 2978.1876 3015.0879 3017.4543 3029.7589 3044.8682 3053.0898 3063.7442 3093.1228 3098.0860 3098.4663 3108.0142 3167.7720 3188.7056 3321.9423 3323.6075 3426.0500 3559.5871 3716.6951 5.7150 7.2938 6.2044 4.6168 5.1444 3.1842 5.0823 3.7349 4.9119 3.4791 6.2946 3.5591 2.7297 3.5597 4.0161 4.9843 1.0817 1.9719 5.0565 3.0006 4.9185 4.6916 4.0719 4.3230 3.1287 5.3336 2.9470 2.9271 5.5986 6.1384 6.6710 4.3170 3.7832 6.8139 7.0001 1.1963 5.5607 1.3124 2.7349 5.8627 5.4829 5.0305 4.7646 5.3396 1.2298 1.2639 5.4873 10.7778 4.9418 3.7224 9.9080 4.7978 2.2301 1.8734 3.8405 4.1226 5.6181 3.1426 2.6417 3.8629 2.7193 1.4733 2.8904 2.1640 3.5563 2.2631 5.7255 3.1373 2.2960 1.4476 3.4270 2.1384 2.4582 2.0655 3.8527 1.7419 1.4329 1.9244 1.6091 1.6822 1.7253 1.9805 1.5052 1.3460 1.1154 1.4620 1.4586 2.3207 1.9439 2.3034 1.6022 1.4517 2.8045 2.0229 1.9503 1.6641 6.8921 1.2566 1.1257 1.2142 1.0601 2.1725 1.3340 1.0974 1.1700 1.0568 2.1098 1.5572 2.1786 8.6388 1.2110 5.6741 8.8539 7.5984 5.9807 1.0663 1.0320 1.0419 1.0819 1.0637 1.0584 1.1032 1.0899 1.0941 1.0981 1.1074 1.1018 1.1004 1.0915 1.0949 1.0757 1.0758 1.1614 1.0445 1.1058 0.0007 0.0026 0.0042 0.0042 0.0060 0.0065 0.0138 0.0169 0.0245 0.0203 0.0605 0.0401 0.0390 0.0527 0.0664 0.0850 0.0219 0.0460 0.1284 0.0870 0.1528 0.1653 0.1889 0.2304 0.1803 0.3188 0.1846 0.2004 0.4569 0.5854 0.6575 0.4350 0.4476 0.8859 0.9478 0.1671 0.8149 0.1968 0.4153 1.0367 1.0282 1.0237 1.1121 1.2746 0.3009 0.3458 1.5639 3.1424 1.4865 1.1545 3.1807 1.6053 0.7909 0.6729 1.4463 1.5829 2.3402 1.4572 1.2584 1.9297 1.4126 0.7766 1.5548 1.1872 2.0127 1.3043 3.3657 1.8923 1.4546 0.9209 2.2445 1.4091 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