Gaussian 09 GINC-KIMIK2074 CBGUSER 000265297 EM64L-G09RevD.01 5-Mar-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 372.20449999999977 0 1 AuxInfo=1/0/N:28,26,27,24,25,16,22,23,15,19,14,13,17,20,12,21,18,9,10,11,8,4,3,2,6,7,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.3,14.3,16.3,17.3,18.2,25.1,26.1/rA:46OOOOOO1O1NN2NNCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;s2s12;s3s13;s1s14;s4s15;s8s10;s5s8s9;s9s17;s6s11s19;s7s10s11;s5;s22;s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s2;s3;s10;s4;s11;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19068.inp" -scrdir="/scratch/" chk=000265297.chk nprocshared=4 mem=3GB #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 000265297 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 22 22 22 23 23 24 24 25 25 26 26 27 27 28 12 15 13 35 14 36 16 38 18 22 20 21 12 17 18 18 19 17 21 37 20 21 39 13 29 14 30 15 31 16 32 33 34 19 20 23 40 41 24 25 26 42 27 43 28 44 28 45 46 1.427 1.4682 1.4246 0.9842 1.412 0.9874 1.4268 0.9819 1.3554 1.4824 1.2045 1.2132 1.4885 1.407 1.4481 1.3367 1.4083 1.3869 1.4372 1.0277 1.46 1.4103 1.0329 1.5538 1.1182 1.5533 1.1145 1.5474 1.1181 1.5331 1.1127 1.1063 1.11 1.4145 1.4503 1.4978 1.1065 1.1073 1.4031 1.403 1.3973 1.0892 1.3975 1.0943 1.3992 1.0903 1.3984 1.0903 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 16 18 12 12 17 18 17 17 21 20 20 21 1 1 1 8 8 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 16 4 4 4 15 15 33 8 8 10 5 5 8 9 9 17 6 6 11 7 7 10 5 5 5 23 23 40 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 3 4 5 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 35 36 38 22 17 18 18 19 21 37 37 21 39 39 8 13 29 13 29 29 12 14 30 14 30 30 13 15 31 15 31 31 14 16 32 16 32 32 15 33 34 33 34 34 10 19 19 8 9 9 17 20 20 11 19 19 10 11 11 23 40 41 40 41 41 24 25 25 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 111.2794 110.4224 112.6413 110.6535 114.8577 125.9269 129.8758 103.8235 105.1512 118.9353 121.0529 119.9785 127.5009 116.6174 115.8816 106.4852 107.5101 105.2695 112.2443 110.5675 114.1743 107.2095 106.3331 110.9876 105.3306 114.3073 112.1641 111.934 111.6797 102.9707 105.9742 110.5905 113.8506 106.4222 105.0905 106.6014 114.4208 112.3673 111.2309 109.9095 110.6538 102.795 111.4539 111.6517 110.0638 129.1572 107.545 123.2974 117.0557 129.7084 113.2258 110.2388 127.6827 122.0762 116.5579 131.9246 111.5166 119.2167 124.1133 116.6693 109.7619 99.5047 108.3679 114.3601 113.7688 110.0126 120.2693 119.8581 119.8703 119.9547 120.3722 119.6727 119.9386 120.1139 119.9472 120.1052 119.8908 120.0034 120.1335 119.7855 120.0803 119.9965 119.9489 120.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 12 35 35 35 36 36 36 38 38 38 22 22 18 18 18 17 17 17 18 18 18 12 12 18 18 12 12 17 17 19 19 18 18 21 21 37 37 17 17 37 37 21 21 39 39 20 20 39 39 1 1 1 8 8 8 29 29 29 2 2 2 12 12 12 30 30 30 3 3 3 13 13 13 31 31 31 1 1 1 14 14 14 32 32 32 8 8 10 10 9 9 17 17 5 5 40 40 41 41 22 22 25 25 22 22 24 24 23 23 42 42 23 23 43 43 24 24 44 44 25 25 45 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 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 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 18 18 22 22 22 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 19 19 17 17 17 17 21 21 21 21 20 20 20 20 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 8 13 29 14 16 32 12 14 30 13 15 31 15 33 34 8 9 23 40 41 1 13 29 1 13 29 10 19 10 19 5 9 5 9 5 8 17 20 8 19 8 19 7 11 7 11 6 19 6 19 7 10 7 10 2 14 30 2 14 30 2 14 30 3 15 31 3 15 31 3 15 31 1 16 32 1 16 32 1 16 32 4 33 34 4 33 34 4 33 34 9 20 9 20 6 11 6 11 24 25 24 25 24 25 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 46 101.2898 -19.1963 -141.2865 18.5925 140.3205 -101.5305 -99.8005 147.9162 25.6755 -55.6596 62.9831 -174.4631 -74.1046 49.4165 166.9051 143.1305 -38.1144 -70.6434 169.0561 54.1451 30.8807 148.2701 -82.9722 -157.3047 -39.9153 88.8424 -5.4398 174.7802 -178.9789 1.241 4.7752 -174.1827 177.9563 -1.0016 -178.4755 0.3181 0.509 179.9531 -179.8319 -0.0828 -1.9323 177.8168 179.8849 0.1725 1.9622 -177.7502 179.0261 -0.677 -0.9807 179.3162 -179.4528 0.244 0.554 -179.7492 -101.225 11.7404 135.3172 141.9983 -105.0363 18.5405 15.1548 128.1202 -108.303 -125.1787 112.8488 -10.9887 121.2417 -0.7308 -124.5683 -3.6865 -125.659 110.5035 -132.2775 112.1335 -15.9575 -10.1425 -125.7315 106.1774 111.6285 -3.9605 -132.0516 93.3948 -29.6572 -153.2021 -150.2449 86.7031 -36.8418 -21.5799 -144.6319 91.8232 -1.1461 179.3731 179.0579 -0.4229 1.7085 -178.6485 -178.9071 0.736 -86.3057 93.1369 24.505 -156.0524 152.0871 -28.4703 179.1548 -1.0828 -0.2878 179.4746 -179.072 0.725 0.3729 -179.8302 -0.0125 -179.7357 -179.7765 0.5002 -0.1579 -179.8685 -179.9552 0.3342 0.2283 179.9168 179.9512 -0.3602 -0.1428 -179.8311 179.5669 -0.1214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20910 NPrTT= 108522 LenC2= 18070 LenP2D= 55994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.95D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00035189 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.75795 2.84890 2.77111 1.87096 2.75310 1.87576 2.76370 1.87188 2.59521 2.88438 2.37870 2.37943 2.82483 2.64899 2.69639 2.51304 2.66735 2.60909 2.67381 1.93566 2.73501 2.66242 1.93726 2.93077 2.08790 2.94448 2.08158 2.94542 2.08162 2.89032 2.09234 2.09742 2.08470 2.64323 2.74892 2.85189 2.08009 2.08223 2.68496 2.68196 2.66810 2.07263 2.66996 2.06981 2.67485 2.06955 2.67296 2.06969 2.07055 1.87758 1.92148 1.94779 1.89545 1.99746 2.12960 2.31662 1.81980 1.83243 2.09285 2.10982 2.06786 2.27305 2.00797 2.00166 1.89276 1.83120 1.85609 2.00635 1.90324 1.96564 1.89760 1.85498 1.95658 1.81841 1.98052 1.94663 2.00399 1.98560 1.82031 1.84032 1.87140 1.94109 1.84748 1.86738 1.89030 1.99193 1.93404 1.92719 1.96050 1.95092 1.83556 1.90511 1.90389 1.90586 2.22601 1.87675 2.18041 2.08219 2.22406 1.97665 1.91912 2.26627 2.09779 2.09733 2.25217 1.93367 2.13467 2.16053 1.98796 1.93430 1.77049 1.87228 1.96996 1.96637 1.93842 2.09617 2.10275 2.08417 2.10060 2.09264 2.08993 2.09702 2.08194 2.10402 2.09349 2.09238 2.09732 2.09733 2.09003 2.09581 2.09372 2.09393 2.09554 1.53605 -0.61612 -2.70245 0.42415 2.55488 -1.65072 -1.46352 2.87136 0.74038 -0.91691 1.20569 -2.95953 -1.15638 0.99210 3.05811 2.86447 -0.24980 -1.35060 2.83676 0.80262 0.84934 2.89206 -1.16488 -2.52362 -0.48090 1.74535 -0.16816 2.96880 -3.13508 0.00189 0.22000 -2.94521 -3.12358 -0.00560 3.12242 0.00676 -0.00534 3.13220 3.13214 -0.00407 -0.18231 2.96467 3.12125 -0.01353 0.14838 -2.98639 3.10667 -0.04113 0.00172 3.13710 -3.09516 0.03951 0.00990 -3.13862 -1.41450 0.55806 2.67870 2.79130 -1.51932 0.60132 0.59699 2.56955 -1.59299 -2.37423 1.70906 -0.36092 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0.00000 -0.00006 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 2.75793 2.84882 2.77119 1.87093 2.75317 1.87574 2.76378 1.87190 2.59522 2.88438 2.37869 2.37933 2.82493 2.64910 2.69656 2.51303 2.66734 2.60911 2.67388 1.93567 2.73503 2.66247 1.93724 2.93070 2.08787 2.94438 2.08153 2.94550 2.08159 2.89029 2.09233 2.09747 2.08467 2.64323 2.74895 2.85189 2.08011 2.08223 2.68500 2.68198 2.66812 2.07263 2.66999 2.06979 2.67485 2.06955 2.67299 2.06969 2.07056 1.87756 1.92150 1.94772 1.89545 1.99753 2.12966 2.31658 1.81976 1.83250 2.09288 2.10979 2.06787 2.27305 2.00796 2.00167 1.89288 1.83124 1.85602 2.00633 1.90322 1.96560 1.89761 1.85499 1.95653 1.81841 1.98051 1.94667 2.00407 1.98558 1.82029 1.84031 1.87138 1.94109 1.84748 1.86737 1.89034 1.99192 1.93408 1.92714 1.96055 1.95089 1.83554 1.90510 1.90385 1.90589 2.22604 1.87677 2.18037 2.08229 2.22400 1.97661 1.91912 2.26622 2.09783 2.09734 2.25216 1.93366 2.13469 2.16053 1.98795 1.93433 1.77046 1.87228 1.96993 1.96639 1.93844 2.09619 2.10273 2.08416 2.10060 2.09264 2.08993 2.09701 2.08193 2.10403 2.09349 2.09238 2.09731 2.09733 2.09002 2.09582 2.09372 2.09392 2.09554 1.53611 -0.61611 -2.70238 0.42411 2.55483 -1.65081 -1.46352 2.87135 0.74034 -0.91673 1.20590 -2.95935 -1.15642 0.99207 3.05809 2.86450 -0.24972 -1.35063 2.83676 0.80262 0.84941 2.89225 -1.16478 -2.52370 -0.48087 1.74529 -0.16828 2.96867 -3.13507 0.00188 0.22015 -2.94510 -3.12356 -0.00562 3.12242 0.00680 -0.00539 3.13216 3.13211 -0.00408 -0.18232 2.96467 3.12125 -0.01352 0.14838 -2.98639 3.10668 -0.04111 0.00171 3.13712 -3.09517 0.03949 0.00990 -3.13863 -1.41450 0.55807 2.67876 2.79115 -1.51946 0.60122 0.59691 2.56949 -1.59301 -2.37421 1.70906 -0.36090 1.90605 -0.29387 -2.36383 -0.23694 -2.43687 1.77636 -2.27251 1.96179 -0.22676 -0.06126 -2.11014 1.98449 1.96150 -0.08738 -2.27594 1.10708 -1.06691 3.13507 -3.13871 0.97049 -1.11071 -0.94649 -3.12048 1.08150 0.00207 -3.13593 3.13917 0.00118 0.01545 -3.11926 -3.13055 0.01793 -1.34913 1.77711 0.62313 -2.53380 2.83601 -0.32093 3.12684 -0.02050 0.00043 3.13628 -3.13466 -0.01508 -0.00831 3.11127 0.00654 -3.13579 -3.12931 0.01154 0.00924 -3.13890 -3.11006 0.02499 -0.00566 3.13731 3.13668 -0.00354 -0.00222 3.13800 -3.13725 0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000021 0.001227 0.000352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.880825e-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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 22 22 22 23 23 24 24 25 25 26 26 27 27 28 12 15 13 35 14 36 16 38 18 22 20 21 12 17 18 18 19 17 21 37 20 21 39 13 29 14 30 15 31 16 32 33 34 19 20 23 40 41 24 25 26 42 27 43 28 44 28 45 46 1.4594 1.5076 1.4664 0.9901 1.4569 0.9926 1.4625 0.9906 1.3733 1.5263 1.2588 1.2591 1.4948 1.4018 1.4269 1.3298 1.4115 1.3807 1.4149 1.0243 1.4473 1.4089 1.0252 1.5509 1.1049 1.5582 1.1015 1.5586 1.1015 1.5295 1.1072 1.1099 1.1032 1.3987 1.4547 1.5092 1.1007 1.1019 1.4208 1.4192 1.4119 1.0968 1.4129 1.0953 1.4155 1.0952 1.4145 1.0952 1.0957 -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 = 0.0001|-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 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 12 13 14 16 18 12 12 17 18 17 17 21 20 20 21 1 1 1 8 8 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 16 4 4 4 15 15 33 8 8 10 5 5 8 9 9 17 6 6 11 7 7 10 5 5 5 23 23 40 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 3 4 5 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 35 36 38 22 17 18 18 19 21 37 37 21 39 39 8 13 29 13 29 29 12 14 30 14 30 30 13 15 31 15 31 31 14 16 32 16 32 32 15 33 34 33 34 34 10 19 19 8 9 9 17 20 20 11 19 19 10 11 11 23 40 41 40 41 41 24 25 25 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 107.5775 110.0927 111.6003 108.6012 114.4459 122.0173 132.7326 104.2668 104.9905 119.9114 120.8836 118.4798 130.2363 115.048 114.6864 108.4473 104.9201 106.3459 114.9553 109.0476 112.6228 108.7247 106.2822 112.1035 104.1873 113.4755 111.5338 114.8202 113.7663 104.2959 105.4428 107.2236 111.2165 105.8528 106.9929 108.3063 114.1289 110.8123 110.4198 112.3282 111.7795 105.1699 109.1548 109.0846 109.1977 127.5412 107.5301 124.9281 119.3008 127.4293 113.2538 109.9574 129.8477 120.1945 120.1679 129.0399 110.791 122.3073 123.7895 113.902 110.8272 101.4418 107.2739 112.8703 112.6648 111.0632 120.1017 120.4785 119.414 120.3554 119.8996 119.7442 120.1502 119.2862 120.5515 119.9484 119.8843 120.1673 120.1679 119.7498 120.0812 119.9613 119.9731 120.0656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 12 35 35 35 36 36 36 38 38 38 22 22 18 18 18 17 17 17 18 18 18 12 12 18 18 12 12 17 17 19 19 18 18 21 21 37 37 17 17 37 37 21 21 39 39 20 20 39 39 1 1 1 8 8 8 29 29 29 2 2 2 12 12 12 30 30 30 3 3 3 13 13 13 31 31 31 1 1 1 14 14 14 32 32 32 8 8 10 10 9 9 17 17 5 5 40 40 41 41 22 22 25 25 22 22 24 24 23 23 42 42 23 23 43 43 24 24 44 44 25 25 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 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 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 18 18 22 22 22 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 19 19 17 17 17 17 21 21 21 21 20 20 20 20 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 8 13 29 14 16 32 12 14 30 13 15 31 15 33 34 8 9 23 40 41 1 13 29 1 13 29 10 19 10 19 5 9 5 9 5 8 17 20 8 19 8 19 7 11 7 11 6 19 6 19 7 10 7 10 2 14 30 2 14 30 2 14 30 3 15 31 3 15 31 3 15 31 1 16 32 1 16 32 1 16 32 4 33 34 4 33 34 4 33 34 9 20 9 20 6 11 6 11 24 25 24 25 24 25 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 88.009 -35.3009 -154.8388 24.3018 146.3838 -94.5792 -83.8534 164.5168 42.4206 -52.5349 69.0808 -169.5686 -66.2557 56.843 175.2168 164.1218 -14.3125 -77.3837 162.5341 45.9865 48.6636 165.7028 -66.7426 -144.5927 -27.5535 100.0011 -9.635 170.0998 -179.6266 0.1082 12.6052 -168.748 -178.9677 -0.3209 178.9013 0.3873 -0.3061 179.4618 179.4583 -0.2333 -10.4455 169.8629 178.8342 -0.7753 8.5017 -171.1078 177.9989 -2.3567 0.0984 179.7428 -177.3393 2.2635 0.5673 -179.8298 -81.045 31.9743 153.4781 159.9299 -87.0507 34.453 34.2051 147.2245 -91.2718 -136.0333 97.922 -20.6794 109.2081 -16.8366 -135.438 -13.5759 -139.6207 101.7779 -130.202 112.405 -12.9924 -3.5112 -120.9042 113.6983 112.3867 -5.0063 -130.4038 63.4289 -61.1317 179.6248 -179.8359 55.6036 -63.64 -54.2314 -178.7919 61.9645 0.1166 -179.6772 179.8602 0.0663 0.8854 -178.7188 -179.3671 1.0288 -77.3009 101.8165 35.7038 -145.1788 162.4911 -18.3916 179.1512 -1.178 0.0244 179.6952 -179.5996 -0.8614 -0.4762 178.2621 0.3752 -179.6675 -179.2961 0.6613 0.5291 -179.8459 -178.193 1.432 -0.3244 179.7548 179.7184 -0.2024 -0.1271 179.7936 -179.7509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.20449999999977 AuxInfo=1/0/N:28,26,27,24,25,16,22,23,15,19,14,13,17,20,12,21,18,9,10,11,8,4,3,2,6,7,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.3,14.3,16.3,17.3,18.2,25.1,26.1/rA:46OOOOOO1O1NN2NNCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;s2s12;s3s13;s1s14;s4s15;s8s10;s5s8s9;s9s17;s6s11s19;s7s10s11;s5;s22;s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s2;s3;s10;s4;s11;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.194875 0.000000 3.515920 3.435833 0.000000 3.130504 5.464509 4.409512 0.000000 4.305204 3.705342 4.316444 7.126282 0.000000 6.435861 8.301179 7.792176 8.366561 5.560348 0.000000 4.682105 7.700715 7.382528 5.411227 7.048008 4.589375 0.000000 2.336076 3.626334 3.981938 5.221614 2.391551 4.702534 4.801028 0.000000 4.603835 5.520560 5.440150 7.208008 2.436959 3.123710 5.458352 2.326051 0.000000 2.766620 5.544131 5.459443 4.614613 4.834998 4.141886 2.288979 2.523437 3.639314 0.000000 5.123251 7.644368 7.216534 6.664194 5.881992 2.270403 2.319444 4.130914 3.770547 2.423625 0.000000 1.426959 2.398720 3.493539 4.494664 3.021185 6.134931 5.371568 1.488486 3.766700 3.160694 5.264520 0.000000 2.405170 1.424632 2.458631 4.844798 2.895152 7.136179 6.748186 2.526081 4.422744 4.540522 6.528963 1.553834 0.000000 2.415486 2.384711 1.411985 3.759727 4.158802 7.728281 6.805120 3.406409 5.335336 4.823135 6.891583 2.470485 1.553278 0.000000 1.468164 3.365264 2.450000 2.424027 4.787657 7.174600 5.500108 3.216837 5.297576 3.769900 5.954414 2.390052 2.475907 1.547416 0.000000 2.382860 4.115222 3.515130 1.426754 6.227903 8.401368 5.957854 4.577704 6.740723 4.640865 6.906219 3.560609 3.663190 2.589724 1.533136 0.000000 2.808443 4.921611 4.901223 5.257195 3.519045 3.663963 3.529414 1.407039 2.315651 1.386907 2.741606 2.579358 3.818019 4.400934 3.764354 4.978046 0.000000 3.725021 4.197961 4.449411 6.527390 1.355363 4.360576 5.760233 1.448105 1.336712 3.615026 4.527726 2.660163 3.143627 4.210415 4.389249 5.845981 2.247317 0.000000 4.167273 5.882930 5.669554 6.521435 3.518141 2.426591 4.072746 2.276053 1.408299 2.465396 2.405825 3.719712 4.736730 5.425516 4.979854 6.287411 1.414473 2.180400 0.000000 5.262298 7.287749 6.876525 7.237076 4.902780 1.204474 3.681624 3.662365 2.565857 2.946864 1.459972 5.039585 6.132055 6.690886 6.055868 7.246922 2.506549 3.596625 1.450276 0.000000 4.152124 6.977822 6.675166 5.472007 5.931776 3.603584 1.213171 3.787110 4.248826 1.437195 1.410299 4.587800 5.946495 6.165124 5.032681 5.782325 2.432653 4.615697 2.859775 2.574371 0.000000 5.530432 4.777600 4.717944 8.097028 1.482363 5.883380 8.051412 3.633500 2.951808 5.933610 6.630956 4.357138 3.947565 4.970574 5.755508 7.242866 4.578089 2.392396 4.248032 5.468185 6.891885 0.000000 5.477629 4.997872 3.877869 7.581340 2.437625 6.135866 8.069444 3.923293 3.486000 6.027374 6.759489 4.577020 3.952678 4.522935 5.338843 6.823553 4.784228 2.982639 4.548922 5.697710 6.964251 1.497752 0.000000 5.693179 4.721568 3.290519 7.488655 3.243482 7.426000 8.877777 4.633718 4.733620 6.789534 7.826789 4.887067 3.849406 4.153132 5.262809 6.618091 5.658456 3.988116 5.684939 6.894854 7.850420 2.516015 1.403054 0.000000 5.741575 5.971813 4.295880 7.560199 3.299767 5.379020 7.584835 4.161583 3.331974 5.788266 6.133974 5.079589 4.737230 5.063471 5.558398 7.048764 4.636417 3.293375 4.182491 5.071296 6.494917 2.510734 1.402952 2.428483 0.000000 6.138461 5.496212 3.163313 7.367695 4.468568 7.988307 9.207718 5.420175 5.614197 7.274433 8.284432 5.618772 4.555928 4.377972 5.404747 6.639511 6.296388 4.977520 6.374834 7.466759 8.264775 3.798164 2.424657 1.397336 2.799501 0.000000 6.181679 6.597905 4.195647 7.438395 4.508996 6.136405 7.970140 5.022268 4.498328 6.350941 6.711095 5.785288 5.324394 5.246112 5.690604 7.066163 5.397538 4.440913 5.083113 5.828575 6.991952 3.794723 2.424555 2.799219 1.397549 2.422737 0.000000 6.368672 6.388337 3.657692 7.339874 4.987403 7.421159 8.781650 5.589761 5.516889 7.072543 7.779164 6.028983 5.244793 4.927858 5.615258 6.864224 6.180062 5.165542 6.115263 6.997788 7.869052 4.297402 2.799737 2.423165 2.422965 1.399213 1.398372 0.000000 2.031502 2.476559 4.481142 5.056373 3.460168 6.537709 5.602596 2.152995 4.248293 3.515451 5.613270 1.118190 2.255613 3.322574 3.227997 4.092789 3.070770 3.190404 4.185963 5.448339 4.892063 4.910311 5.390866 5.728629 5.990597 6.578566 6.806158 7.072105 0.000000 3.288181 2.099778 2.517641 5.712384 2.111486 6.894128 7.218237 2.629156 3.975241 4.960552 6.645226 2.254378 1.114509 2.227328 3.290412 4.613612 3.979984 2.697265 4.590112 6.015694 6.288585 2.923964 2.926724 2.847625 3.877673 3.749946 4.578686 4.525609 2.970952 0.000000 3.149746 2.379964 1.988112 3.977951 4.984139 8.829459 7.680062 4.403792 6.381808 5.769426 7.932429 3.267725 2.210072 1.118111 2.245859 2.660996 5.432578 5.197736 6.502592 7.778148 7.125683 5.766473 5.337981 4.744155 5.998257 4.894294 6.113725 5.600547 3.889785 2.918941 0.000000 2.080177 4.271372 2.529146 2.480612 4.940067 6.622728 5.087046 3.298266 5.053316 3.522024 5.432358 2.963122 3.145942 2.223306 1.112713 2.196400 3.556716 4.363787 4.627074 5.557242 4.606441 5.742007 5.140807 5.176322 5.083757 5.149269 5.054600 5.086384 3.930762 3.696053 3.063492 0.000000 2.432131 3.946615 4.263479 2.091188 6.425683 8.726708 6.068348 4.742716 7.022804 4.773995 7.150376 3.541298 3.811109 3.085810 2.194353 1.106320 5.175441 6.075414 6.556889 7.538280 5.950757 7.584736 7.364946 7.202238 7.708210 7.387668 7.878947 7.723144 3.766394 4.878680 3.008663 3.058869 0.000000 3.330131 4.362770 3.411195 1.992284 6.749296 9.284049 6.999373 5.378472 7.488973 5.675502 7.888776 4.318550 4.043735 2.718813 2.199636 1.110002 5.906354 6.530720 7.157051 8.159091 6.813642 7.637757 7.086905 6.665317 7.370087 6.531648 7.246129 6.831473 4.887896 4.920862 2.422710 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6.545270 7.673938 6.681112 5.383288 6.250288 7.017077 8.403586 4.345659 2.836564 2.447932 2.450627 1.415468 1.414468 0.000000 2.063576 2.571417 4.469020 4.900296 3.722567 6.359351 5.247237 2.129151 4.213318 3.176677 5.244919 1.104869 2.223577 3.387032 3.301733 4.308126 2.876777 3.246905 4.026944 5.211583 4.508417 5.235350 6.014697 6.482480 6.682946 7.496520 7.676170 8.043653 0.000000 3.339882 2.139933 2.605745 5.761169 2.162867 7.157223 7.385245 2.732358 4.155087 5.059917 6.794018 2.231527 1.101525 2.213855 3.362268 4.603460 4.132590 2.828335 4.787067 6.236656 6.418003 3.467724 4.146779 4.213270 5.255240 5.349682 6.206702 6.248323 2.817346 0.000000 3.147172 2.363534 2.031860 4.058565 4.570610 8.757957 7.856626 4.267226 6.127005 5.827324 7.907080 3.278688 2.158163 1.101544 2.210310 2.610853 5.393985 4.903887 6.382088 7.702052 7.184886 5.702094 5.749479 5.266052 6.699268 5.846843 7.169257 6.787189 4.037555 2.799080 0.000000 2.132437 4.206787 2.570435 2.715456 4.425324 6.574670 5.508329 3.102509 4.718974 3.753435 5.537402 2.923400 3.190426 2.209451 1.107218 2.178754 3.550389 3.967125 4.495762 5.514909 4.860946 5.497646 5.220760 5.182780 5.552004 5.480878 5.838543 5.804636 3.919619 3.860426 3.004854 0.000000 2.677146 3.360813 4.025590 2.138999 6.221529 9.090162 6.842267 4.900708 7.084968 5.358510 7.632451 3.716454 3.545114 2.800498 2.164549 1.109908 5.547823 6.042696 6.826335 7.893702 6.558695 7.550553 7.613704 7.351797 8.288183 7.798008 8.692945 8.463521 4.179657 4.588719 2.509754 3.090248 0.000000 3.406492 4.483872 3.491076 2.049452 6.347760 9.053854 7.217788 5.256950 7.129915 5.777961 7.792557 4.463430 4.189696 2.860225 2.158635 1.103174 5.844239 6.197202 6.940450 7.952743 6.872969 7.448922 7.152033 6.708360 7.687670 6.843047 7.812013 7.408981 5.243037 5.050057 2.677158 2.515769 1.803923 0.000000 3.675701 0.990067 4.345272 5.934143 4.259093 8.606439 7.839882 4.052228 5.897736 5.742486 7.797978 2.835453 2.031777 3.288580 4.126101 4.823265 5.243522 4.638301 6.207249 7.556940 7.118024 5.610277 6.458223 6.495024 7.546830 7.598046 8.518334 8.542446 2.644144 2.331952 3.291251 5.039425 4.281983 5.470351 0.000000 3.650394 4.037118 0.992612 5.141551 2.730132 6.726099 7.266813 3.147229 4.034202 5.112213 6.528562 3.312038 2.719612 2.042668 2.819770 4.113592 4.189515 3.067868 4.617441 5.915356 6.292864 3.424488 3.044041 2.738468 3.843646 3.351739 4.306188 4.096515 4.371497 2.581543 2.883565 2.590582 4.660856 4.145896 4.651184 0.000000 2.213247 4.953763 5.376708 3.828243 5.190005 5.191300 2.585599 2.776201 4.394460 1.024306 3.298933 2.809235 4.267799 4.516097 3.393357 4.128403 2.099356 4.087101 3.376690 3.939021 2.105564 6.480951 6.787778 7.371845 6.902260 8.005803 7.583584 8.107278 2.910654 4.981860 5.331711 3.395507 4.518461 5.084956 5.373928 5.114555 0.000000 2.601009 4.934142 5.207331 0.990557 6.801814 8.026307 4.926586 4.810532 6.823534 4.109203 6.188807 4.052943 4.717912 4.155772 2.716760 2.011039 4.820686 6.138241 6.116457 6.816345 4.957286 8.129083 8.127987 8.171527 8.439044 8.520945 8.785924 8.824964 4.415332 5.754964 4.417585 3.052457 2.383803 2.877549 5.723107 5.477006 3.167726 0.000000 6.089853 8.567480 8.170176 7.414531 6.828661 2.518957 2.539932 5.089286 4.635241 3.280318 1.025153 6.132876 7.554388 7.870956 6.942956 7.891710 3.700853 5.462974 3.314649 2.098086 2.059701 7.469934 7.649446 8.712347 7.054172 9.190881 7.644820 8.704814 6.215084 7.817557 8.890879 6.426600 8.509195 8.633788 8.793524 7.486086 4.131365 6.904739 0.000000 6.272438 5.577873 4.481405 8.639818 2.051321 6.791013 9.065170 4.463624 3.843491 6.838466 7.579436 5.079402 4.529721 5.131968 6.178908 7.603060 5.496003 3.263481 5.191081 6.432972 7.855866 1.100735 2.186408 2.744983 3.408809 4.127461 4.593488 4.881360 5.609066 3.494685 5.801955 6.133149 7.858835 7.837916 5.484299 3.864597 7.236240 8.710023 8.476089 0.000000 6.236468 6.297679 5.184279 8.685046 2.131351 5.138907 8.040269 4.010196 2.528363 6.014224 6.254829 5.080159 5.080515 5.726329 6.379833 7.899082 4.635969 2.589888 3.936348 4.968947 6.786976 1.101870 2.184768 3.454234 2.685372 4.629906 4.087415 4.881603 5.549048 4.239417 6.616454 6.140806 8.288953 8.258854 6.222876 4.337161 6.633999 8.644792 7.060230 1.815911 0.000000 6.199702 5.610254 3.122409 7.839730 3.222251 7.913870 9.611155 5.106435 5.047896 7.398593 8.416222 5.453454 4.532967 4.328306 5.495757 6.695199 6.209905 4.294787 6.170386 7.434956 8.499501 2.747547 2.185241 1.096788 3.447201 2.175535 3.923488 3.440439 6.315037 3.749458 4.788924 5.334455 7.080353 6.572593 5.898687 2.750934 7.586531 8.196819 9.333312 2.565206 3.794480 0.000000 6.664824 7.588671 5.483908 8.549183 3.591448 4.275271 7.674654 4.616822 2.760052 6.002885 5.709229 5.939530 6.166531 6.289951 6.560760 8.016730 4.768110 3.419547 3.784704 4.383633 6.465677 2.742364 2.175939 3.441719 1.095297 3.926400 2.183843 3.446130 6.643809 5.594227 7.279371 5.925064 8.693579 8.230134 7.785210 4.500511 6.721048 8.629928 6.351170 3.714368 2.445866 4.348371 0.000000 7.364114 7.377679 4.024011 8.217289 5.257306 8.759082 10.435322 6.606002 6.434708 8.479067 9.294198 7.035308 6.255239 5.479786 6.303551 7.247242 7.446726 5.947929 7.347005 8.387481 9.416290 4.713322 3.448455 2.175697 3.926549 1.095158 3.443764 2.181953 8.055196 5.766978 5.855144 5.828563 7.871808 6.804259 7.890440 3.758617 8.641437 8.794469 10.106348 4.839796 5.588507 2.501731 5.021483 0.000000 7.801477 9.005421 6.071316 8.942873 5.510503 5.717150 8.730255 6.270809 4.878368 7.336630 6.978414 7.454743 7.554727 7.164877 7.291641 8.525482 6.334265 5.377906 5.532762 5.890039 7.674680 4.715950 3.445100 3.921961 2.175200 3.443411 1.095233 2.180190 8.351141 7.131057 8.052950 6.416214 9.390339 8.456715 9.413072 5.206624 7.937506 9.246486 7.479456 5.535857 4.779473 5.018721 2.513230 4.349982 0.000000 8.103229 8.913105 5.464669 8.776791 6.142234 7.866090 10.054013 7.101220 6.377559 8.465098 8.689668 7.912422 7.586935 6.818311 7.169964 8.165480 7.510869 6.382576 7.098815 7.759435 9.067841 5.441343 3.932251 3.440424 3.443127 2.180305 2.180398 1.095687 8.946303 7.196862 7.443810 6.363908 9.012897 7.788513 9.453467 4.898864 8.811337 9.314970 9.314303 5.957603 5.958067 4.344422 4.352186 2.513216 2.512359 0.000000 0.1898710 0.1577897 0.1082641 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= 305 305 305 305 305 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 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= 20910 NPrTT= 108522 LenC2= 17797 LenP2D= 54840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.09D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 303 303 303 303 303 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1401.88393917231 -1400.94749006760 0.936449104707 -1401.86959103502 -0.922100967420 -1402.33520513172 -0.465614096694 -1402.38815518763 -0.052950055913 -1402.43024873009 -0.042093542459 -1402.43397324743 -0.003724517344 -1402.43431201195 -0.000338764521 -1402.43439102635 -0.000079014399 -1402.43440232769 -0.000011301341 -1402.43456064079 -0.000158313094 -1402.43456468440 -0.000004043611 -1402.43456264837 0.000002036033 -1402.43456545946 -0.000002811094 -1402.43456555488 -0.000000095421 -1402.43456555791 -0.000000003029 -1402.43456555816 -0.000000000249 -1402.43456555818 -0.000000000025 -1402.43456555813 0.000000000050 -1402.43456556 19 1.397258602508e+03 -8.888696001533e+03 3.284410574499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50327478e+00 -1.83452949e+00 -1.05645760e+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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017246961 0.001656925 -0.005586572 -0.003643143 -0.018520705 -0.023357170 -0.022574187 -0.006993108 0.024976549 0.019779597 0.001847815 0.021065791 0.004739224 -0.000706666 -0.011345579 -0.045303720 0.069756532 0.012381284 0.067647758 -0.000991277 0.021265441 -0.008482847 0.023705155 0.004844699 -0.004221088 -0.010891136 -0.003713587 -0.012287559 0.011371423 -0.001349614 -0.000572203 -0.018339384 -0.007568314 -0.004212630 0.015263054 -0.004727641 0.003829278 0.001451453 0.000773820 0.006000763 0.001555976 -0.005110228 0.004522795 -0.010276711 -0.005101889 -0.009433404 -0.010598988 0.006990216 -0.001075003 0.002779209 0.000305111 0.026630648 0.003897820 0.006399197 -0.000280767 -0.010513137 -0.004228102 0.044912952 -0.054301847 -0.005853410 -0.049301614 -0.004909009 -0.017858175 -0.013950263 0.003696142 -0.011649768 -0.005441553 0.005725749 -0.009976541 -0.002463730 -0.003935881 -0.003646968 0.003067769 0.012422099 0.001779848 -0.004366570 -0.012458521 0.000594104 0.003160766 0.007305672 0.009514625 -0.001306036 -0.005627564 0.010821663 -0.010230972 -0.000279993 0.004596818 0.011797939 -0.001866959 0.003381126 0.004687845 0.012626096 -0.003342402 -0.001675699 -0.009247852 0.001194029 -0.006418794 -0.000641331 -0.004600052 -0.002759090 0.004034190 -0.004940466 -0.000316816 0.000389957 -0.004447800 -0.000932039 0.001953051 0.001204563 -0.001401868 0.004700099 0.001976606 0.004359617 0.005056168 -0.000807901 -0.003955287 -0.005723373 -0.003072783 -0.004951110 0.002359651 0.006288117 0.000606146 -0.002552307 0.001461877 -0.001129196 -0.002341882 -0.004481244 -0.000156147 0.000651111 -0.001339996 -0.000413835 -0.002758318 0.000274004 0.000603849 0.001840694 0.002757780 -0.000336734 -0.001570090 0.003258937 0.069756532 0.014391440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1402.46730477061 -1402.46727212272 0.000032647893 -1402.46699548278 0.000276639937 -1402.46699890678 -0.000003424005 -1402.46699557428 0.000003332506 -1402.46699962714 -0.000004052866 -1402.46699977256 -0.000000145417 -1402.46699977502 -0.000000002457 -1402.46699977516 -0.000000000142 -1402.46699977519 -0.000000000031 -1402.46699977526 -0.000000000064 -1402.46699978 11 1.396236279571e+03 -8.779437671815e+03 3.230385305671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.065449 0.070157 0.070610 0.079010 0.080399 0.086393 0.089823 0.093960 0.100310 0.108178 0.115126 0.118678 0.119890 0.125946 0.127300 0.130050 0.136983 0.138550 0.142994 0.146423 0.150183 0.153488 0.165270 0.169190 0.169757 0.180788 0.186145 0.190778 0.196174 0.204272 0.208755 0.212891 0.215740 0.223671 0.231942 0.235755 0.251933 0.254033 0.258238 0.267567 0.272718 0.274359 0.279915 0.288107 0.291099 0.294248 0.302320 0.304876 0.309902 0.313839 0.317394 0.323128 0.326153 0.329523 0.336337 0.344261 0.344965 0.350510 0.356432 0.358598 0.360535 0.362453 0.364838 0.370550 0.379875 0.382212 0.390918 0.393413 0.397837 0.399679 0.411768 0.416166 0.426135 0.430316 0.433853 0.444989 0.448816 0.458035 0.460695 0.464265 0.471312 0.482475 0.490019 0.496980 0.505642 0.518373 0.528100 0.538012 0.544808 0.552101 0.571351 0.584616 0.601580 0.602536 0.607780 0.624572 0.632684 0.636720 0.649235 0.659101 0.664331 0.675793 0.691762 0.709834 0.711230 0.715337 0.731696 0.735254 0.746242 0.753163 0.762329 0.777088 0.781070 0.783098 0.797458 0.805945 0.814001 0.829540 0.836166 0.841885 0.851265 0.870830 0.877747 0.882558 0.891553 0.900567 0.903996 0.911716 0.918611 0.925150 0.940432 0.953216 0.961471 0.962763 0.979793 0.993385 1.003374 1.010678 1.017582 1.031833 1.035101 1.042170 1.057730 1.061026 1.079960 1.089312 1.095579 1.117415 1.129641 1.135423 1.152978 1.167230 1.185601 1.190186 1.202204 1.249556 1.269103 1.282202 1.309833 1.317432 1.323021 1.336135 1.410073 1.441121 1.475429 1.517266 1.563964 1.626987 1.637852 1.657212 1.709973 1.755675 1.797919 1.829725 22.275077 22.319996 22.385009 22.398613 22.443580 22.489734 22.506296 22.526483 22.538283 22.550258 22.575474 22.598852 22.624365 22.638585 22.658162 22.688975 22.760263 31.432841 31.464588 31.485068 31.565829 41.464704 41.473587 41.507030 41.525640 41.526598 41.541230 41.560288 29.115919 29.117346 29.117868 29.117685 29.118833 29.117672 29.117322 22.044454 22.043702 22.044480 22.045991 15.959119 15.956000 15.959321 15.957192 15.954014 15.957630 15.958421 15.957923 15.957602 15.958521 15.951915 15.955113 15.954847 15.956104 15.955900 15.955564 15.954875 2.235381 2.327420 2.256783 2.457203 2.389905 2.503584 2.524384 2.557244 2.228166 2.161523 2.145619 1.502214 1.843887 1.780544 1.741905 1.844450 1.610255 1.690899 1.725904 1.743892 1.869578 1.774828 1.575993 1.699928 1.492216 1.595158 1.533868 1.668380 1.586623 1.398168 1.576865 1.612137 1.490714 1.238634 1.470623 1.663534 1.691109 1.704113 1.516903 1.431238 1.459684 1.394380 1.403248 1.543194 1.522732 1.320219 1.397363 1.766297 2.191699 1.627082 1.699274 2.218257 1.686335 2.033290 1.118678 1.874338 1.971070 1.627960 1.472627 2.155249 2.123107 2.025932 2.017037 2.038062 2.233769 1.937347 2.251180 2.142721 2.278826 1.403135 1.351036 2.292294 2.454389 1.963224 1.636581 2.042878 1.436261 2.154470 2.161174 1.857775 1.913302 2.090657 1.611237 1.860337 1.959499 1.767133 1.892562 2.069341 1.822008 1.629221 2.013951 1.359445 1.826033 1.788259 2.044475 2.128850 1.646182 1.894908 1.213430 1.516305 1.474140 2.443074 1.686521 1.695763 1.537773 1.391261 1.718387 1.589298 1.956790 1.548766 2.006372 2.033077 1.671767 1.740578 1.678633 1.701300 1.709061 1.421185 1.556129 1.374423 1.688237 1.702086 1.587489 1.783266 1.434178 1.570277 1.517773 1.417791 1.440708 1.493714 1.559962 1.717708 2.839703 1.464498 1.940250 1.829988 1.849143 1.888099 1.937709 2.150770 1.883123 1.891971 1.960519 1.818648 2.013478 1.964193 2.143985 1.883583 1.831366 1.896789 1.726186 1.905714 2.051788 2.259599 2.058205 1.758008 1.951804 2.006838 2.259388 2.727094 1.950191 2.208491 2.075775 2.052126 2.244626 2.343745 2.539692 1.778767 1.986739 2.364597 2.127126 2.732569 2.670586 2.177226 2.289386 2.709785 2.156525 2.303560 2.929214 2.297999 2.271707 2.248651 2.277609 2.315952 2.404187 2.281476 2.245934 2.275707 2.500694 2.543707 2.681028 2.446773 2.509488 2.482851 2.584119 2.761465 2.623582 2.676919 2.707279 2.599610 2.788286 2.740356 2.856665 2.733244 2.558048 2.813627 2.821734 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2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85934 0.94350 0.92381 1.12084 1.17467 1.11013 0.36298 0.38865 0.29298 1.13236 0.85942 0.94584 0.92503 1.28605 1.18024 0.96935 0.48476 0.45609 0.20381 1.13234 0.85944 0.94485 0.91887 1.09554 1.10013 1.24542 0.35210 0.31544 0.46904 1.13236 0.85948 0.94856 0.90490 1.07686 1.20422 1.15363 0.32612 0.40945 0.41303 1.13235 0.85932 0.94464 0.90430 0.96810 1.20495 1.25389 0.18122 0.38653 0.44773 1.13254 0.85915 0.97671 0.85914 1.23476 1.08212 1.05439 0.39225 0.27130 0.36583 1.13253 0.85918 0.97522 0.85115 1.02087 1.26025 1.09808 0.22215 0.42993 0.39095 1.15921 0.83091 0.82248 0.74495 0.95983 1.01147 1.10905 0.10032 0.18888 0.35469 1.15974 0.83028 0.88081 0.78183 1.05081 0.95748 0.91917 0.18760 0.05709 0.23593 1.15908 0.83115 0.82507 0.72735 0.97467 1.02151 1.14694 0.09310 0.21204 0.40299 1.15923 0.83108 0.83197 0.73311 0.97238 1.00766 1.12669 0.09115 0.22550 0.43778 1.17453 0.81394 0.75276 0.57794 0.82801 0.82386 0.85902 0.10363 0.05599 0.13284 1.17442 0.81398 0.74265 0.61170 0.93029 0.81581 0.81167 0.17224 0.05169 0.07469 1.17443 0.81402 0.74392 0.55819 0.76492 0.96463 0.82508 0.03589 0.24360 0.02860 1.17451 0.81391 0.75356 0.54061 0.86102 0.81201 0.86069 0.06545 0.06456 0.08646 1.17439 0.81419 0.74419 0.62840 0.78059 0.89065 0.92500 0.09558 0.12429 0.19889 1.17424 0.81414 0.76341 0.21742 0.85981 0.87837 0.86165 -0.05277 -0.00099 0.14908 1.17430 0.81425 0.77592 0.21043 0.78640 0.86842 0.88478 -0.00942 0.13646 0.16177 1.17416 0.81408 0.74813 0.41660 0.83532 0.91015 0.90591 0.07130 -0.00404 0.19050 1.17452 0.81400 0.78970 0.21818 0.81813 0.88882 0.78560 0.08319 0.11572 0.16118 1.17445 0.81437 0.78957 0.13902 0.87083 0.83149 0.80031 0.05813 0.22023 0.16468 1.17445 0.81401 0.74712 0.71759 0.67215 0.97776 0.92808 0.07719 0.22742 0.13912 1.17437 0.81402 0.75448 0.37637 0.79629 0.91097 0.88828 0.23166 -0.20387 -0.16739 1.17440 0.81405 0.75354 0.55396 0.76236 0.91496 0.93133 0.23551 0.11572 0.13522 1.17442 0.81401 0.75705 0.56725 0.75131 0.93942 0.91070 0.20942 0.20749 0.03228 1.17442 0.81415 0.75609 0.52518 0.76185 0.93360 0.90868 0.23498 0.13421 -0.01604 1.17442 0.81414 0.75645 0.52796 0.75882 0.91817 0.92700 0.22304 0.04390 0.08695 1.17444 0.81416 0.75763 0.54028 0.75401 0.90605 0.93627 0.22827 -0.01144 0.12839 0.51315 0.19505 0.50690 0.18509 0.51198 0.21091 0.51143 0.22576 0.51029 0.27401 0.51250 0.25572 0.48609 0.16076 0.48193 0.15064 0.47331 0.14361 0.48670 0.16458 0.48264 0.15177 0.51402 0.25550 0.50896 0.23301 0.51426 0.23262 0.51047 0.21200 0.51494 0.24776 0.51471 0.24784 0.51508 0.24919 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 O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.309315 -0.442947 -0.433174 -0.428599 -0.283030 -0.228170 -0.240303 -0.281789 -0.060747 -0.393903 -0.416561 -0.122512 -0.199155 -0.153275 -0.032779 -0.376177 0.335627 0.196691 -0.062108 0.150965 0.136926 -0.474896 0.424816 -0.391058 -0.363338 -0.227119 -0.230845 -0.228064 0.291794 0.308013 0.277113 0.262807 0.215698 0.231781 0.353147 0.367425 0.383088 0.348724 0.365595 0.230483 0.258032 0.253122 0.277532 0.237304 0.237450 0.235730 0.00000 -1.48535236e+00 -1.66741197e+00 -1.63765455e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7754 -4.2381 -4.1625 7.0386 -176.1027 -188.5850 -146.5274 2.3465 -10.8960 2.6521 -5.6977 -18.1799 23.8776 2.3465 -10.8960 2.6521 -152.9808 -36.0165 -45.8289 -19.4034 -15.3635 -39.6086 -47.8097 6.3854 -17.2967 17.6816 -7274.4563 -5575.4283 -1573.5451 -350.6325 310.3851 -28.3898 -335.5052 306.8343 -161.1062 -2032.4681 -1339.0893 -1189.3328 -58.7181 114.3777 9.2670 0 -1402.4669998 4.646E-9 2.825E-5 -4.2360863,-13.5163405,17.7524268,1.7445398,-8.1009194,1.9717661 C01 [X(C17H18N4O7)] -1.4853524 -1.667412 -1.6376546 @ 0.000074975 0.000018001 0.000002290 0.000011381 -0.000035907 0.000001117 -0.000073713 0.000045636 -0.000079583 -0.000002271 -0.000035391 -0.000005102 -0.000046282 0.000032906 0.000011626 -0.000009710 0.000014743 -0.000009126 -0.000011827 0.000003957 -0.000017480 0.000007398 -0.000035291 0.000030824 0.000044826 0.000048902 -0.000009812 -0.000002179 -0.000009575 -0.000003416 -0.000026228 0.000011084 -0.000009067 -0.000034443 -0.000017757 -0.000083707 0.000029289 -0.000022447 0.000023262 0.000069622 -0.000027728 0.000039779 -0.000045696 0.000052031 -0.000037295 0.000042343 0.000007949 -0.000003553 -0.000004737 0.000025318 -0.000048175 0.000030373 0.000010033 -0.000042576 -0.000032821 -0.000034563 0.000041939 0.000007741 -0.000005081 0.000008026 0.000025608 -0.000013897 -0.000002908 -0.000019778 -0.000004254 0.000007957 0.000081049 -0.000028114 0.000010059 -0.000034413 0.000012322 -0.000014286 -0.000042882 0.000022191 -0.000004729 -0.000011792 0.000001820 0.000013445 -0.000000636 0.000003732 0.000011626 0.000024378 -0.000008889 0.000004810 -0.000014259 0.000034770 0.000016800 -0.000012415 -0.000048465 -0.000034406 -0.000034442 -0.000009531 0.000051761 0.000022145 -0.000049960 0.000031272 -0.000010824 -0.000002495 -0.000014558 0.000000053 0.000006301 0.000007114 0.000022414 0.000005775 0.000002252 0.000014253 0.000000393 0.000096822 -0.000003570 0.000005415 0.000009536 -0.000027266 0.000019709 -0.000008815 0.000001231 0.000002820 -0.000004619 -0.000011383 0.000000813 0.000004456 -0.000008496 -0.000004293 -0.000006443 0.000016575 0.000004323 0.000005052 -0.000000408 -0.000000379 -0.000002190 0.000008678 -0.000005842 0.000009635 -0.000002885 0.000005154 -0.000002441 -0.000008975 0.000003765 0.000002823 372.20449999999977 AuxInfo=1/0/N:28,26,27,24,25,16,22,23,15,19,14,13,17,20,12,21,18,9,10,11,8,4,3,2,6,7,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.3,14.3,16.3,17.3,18.2,25.1,26.1/rA:46OOOOOO1O1NN2NNCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;s2s12;s3s13;s1s14;s4s15;s8s10;s5s8s9;s9s17;s6s11s19;s7s10s11;s5;s22;s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s2;s3;s10;s4;s11;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000265297 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H18N4O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.20449999999977 0 1 AuxInfo=1/0/N:28,26,27,24,25,16,22,23,15,19,14,13,17,20,12,21,18,9,10,11,8,4,3,2,6,7,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.3,14.3,16.3,17.3,18.2,25.1,26.1/rA:46OOOOOO1O1NN2NNCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;s2s12;s3s13;s1s14;s4s15;s8s10;s5s8s9;s9s17;s6s11s19;s7s10s11;s5;s22;s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s2;s3;s10;s4;s11;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31571.inp" -scrdir="/scratch/" chk=000265297-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265297 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000272 0.000066 0.087611 0.025477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.465987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2750.3490839825 316 744 316 102 102 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 0 372.20449999999977 AuxInfo=1/0/N:28,26,27,24,25,16,22,23,15,19,14,13,17,20,12,21,18,9,10,11,8,4,3,2,6,7,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.3,14.3,16.3,17.3,18.2,25.1,26.1/rA:46OOOOOO1O1NN2NNCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;s2s12;s3s13;s1s14;s4s15;s8s10;s5s8s9;s9s17;s6s11s19;s7s10s11;s5;s22;s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s2;s3;s10;s4;s11;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.009218 0.000000 3.594238 3.615224 0.000000 2.922853 5.050542 4.783199 0.000000 4.318496 4.212236 3.424351 6.835763 0.000000 6.531031 8.475359 7.600129 8.358553 5.577452 0.000000 4.779478 7.506007 7.680484 5.617964 7.116036 4.697899 0.000000 2.396915 3.786318 3.681586 5.068796 2.416601 4.709850 4.831289 0.000000 4.632345 5.796795 4.912897 7.014455 2.423737 3.153745 5.530934 2.302764 0.000000 2.853428 5.411706 5.552399 4.676853 4.837830 4.176780 2.343456 2.495968 3.630365 0.000000 5.145345 7.565342 7.201980 6.682420 5.862601 2.347380 2.354482 4.064695 3.766967 2.366932 0.000000 1.459446 2.452714 3.437897 4.350121 3.125080 6.114500 5.287820 1.494836 3.758810 3.046935 5.124049 0.000000 2.387639 1.466408 2.540892 4.760104 2.950737 7.251370 6.789530 2.568286 4.487584 4.540813 6.533718 1.550899 0.000000 2.446614 2.420621 1.456880 3.887549 3.686682 7.662429 7.005115 3.237207 5.058851 4.894487 6.880980 2.453094 1.558151 0.000000 1.507571 3.241350 2.526293 2.485525 4.440720 7.167872 5.788064 3.104187 5.087012 3.935514 6.012205 2.394090 2.480037 1.558649 0.000000 2.441287 3.872004 3.580995 1.462489 5.931219 8.442068 6.352518 4.541186 6.578408 4.895661 7.036597 3.633496 3.620952 2.591872 1.529492 0.000000 2.906011 4.978242 4.785581 5.208433 3.536762 3.672816 3.580459 1.401784 2.301425 1.380671 2.675860 2.534055 3.872278 4.358920 3.786835 5.069432 0.000000 3.733024 4.512566 3.841156 6.287727 1.373326 4.382070 5.804060 1.426866 1.329843 3.587618 4.490735 2.676791 3.190735 3.872748 4.127226 5.644205 2.233108 0.000000 4.232459 6.031084 5.406088 6.430522 3.524301 2.450948 4.147076 2.258903 1.411500 2.464575 2.388591 3.682056 4.807838 5.299098 4.911775 6.275701 1.398739 2.175282 0.000000 5.316917 7.382905 6.716369 7.189263 4.920940 1.258754 3.727160 3.639275 2.596080 2.923533 1.447304 4.974146 6.204996 6.620650 6.038315 7.280864 2.473695 3.604102 1.454665 0.000000 4.199250 6.817168 6.803499 5.555987 5.944659 3.690567 1.259138 3.756558 4.273822 1.414918 1.408892 4.455667 5.947246 6.244324 5.193581 6.030814 2.420031 4.606454 2.888183 2.591127 0.000000 5.741981 5.595784 4.217927 8.079178 1.526347 5.764462 8.164083 3.756707 2.848962 6.001926 6.591486 4.629695 4.360946 4.873167 5.689297 7.175099 4.636955 2.439405 4.212253 5.416896 6.938165 0.000000 6.019192 6.232814 3.910521 7.923285 2.499059 5.937321 8.389655 4.280610 3.351920 6.330233 6.816997 5.198040 4.885907 4.922570 5.642974 7.065702 5.032294 3.115415 4.572543 5.657437 7.194047 1.509152 0.000000 6.240922 6.160212 3.366181 7.816611 3.227584 7.192088 9.188281 4.960407 4.557329 7.081360 7.849002 5.568739 4.916134 4.636568 5.553732 6.820670 5.876119 4.048265 5.663968 6.812562 8.057559 2.539112 1.420819 0.000000 6.525171 7.272746 4.788508 8.244555 3.453726 5.181759 8.115458 4.701160 3.287352 6.312696 6.345643 5.860765 5.849041 5.782058 6.190010 7.600168 5.079708 3.564506 4.341201 5.122742 6.930127 2.542539 1.419232 2.452263 0.000000 6.923565 7.138152 3.873418 8.038515 4.491944 7.728764 9.687874 5.879624 5.458212 7.740051 8.394166 6.497557 5.890646 5.284001 6.024126 7.137623 6.642632 5.097070 6.411700 7.414717 8.618818 3.837869 2.457588 1.411896 2.831403 0.000000 7.187800 8.121967 5.161585 8.463151 4.659189 5.909603 8.685539 5.668504 4.457449 7.051434 7.016260 6.755294 6.693391 6.318029 6.622019 7.892798 5.956666 4.726285 5.285955 5.906476 7.583484 3.839194 2.454539 2.826730 1.412883 2.450318 0.000000 7.371923 8.063281 4.763337 8.363074 5.083784 7.165703 9.455863 6.194274 5.418557 7.729284 8.019095 7.041022 6.712690 6.096937 6.545271 7.673939 6.681113 5.383289 6.250289 7.017078 8.403586 4.345659 2.836565 2.447933 2.450628 1.415468 1.414469 0.000000 2.063576 2.571417 4.469021 4.900297 3.722567 6.359351 5.247237 2.129151 4.213318 3.176676 5.244919 1.104870 2.223577 3.387033 3.301733 4.308126 2.876778 3.246905 4.026945 5.211584 4.508417 5.235351 6.014697 6.482480 6.682946 7.496520 7.676171 8.043654 0.000000 3.339882 2.139934 2.605746 5.761170 2.162866 7.157223 7.385245 2.732358 4.155087 5.059916 6.794018 2.231527 1.101526 2.213856 3.362269 4.603461 4.132590 2.828335 4.787067 6.236656 6.418003 3.467724 4.146779 4.213270 5.255240 5.349682 6.206701 6.248324 2.817347 0.000000 3.147171 2.363533 2.031859 4.058564 4.570609 8.757957 7.856624 4.267225 6.127005 5.827323 7.907079 3.278688 2.158163 1.101543 2.210310 2.610853 5.393985 4.903887 6.382088 7.702051 7.184885 5.702094 5.749479 5.266052 6.699268 5.846843 7.169257 6.787189 4.037555 2.799080 0.000000 2.132437 4.206787 2.570435 2.715456 4.425324 6.574670 5.508328 3.102508 4.718973 3.753434 5.537401 2.923400 3.190426 2.209451 1.107218 2.178755 3.550388 3.967124 4.495762 5.514908 4.860946 5.497646 5.220760 5.182780 5.552004 5.480878 5.838543 5.804637 3.919619 3.860426 3.004854 0.000000 2.677147 3.360813 4.025590 2.139000 6.221529 9.090162 6.842267 4.900708 7.084969 5.358511 7.632451 3.716454 3.545114 2.800498 2.164549 1.109908 5.547824 6.042696 6.826335 7.893703 6.558695 7.550554 7.613705 7.351797 8.288184 7.798008 8.692945 8.463522 4.179657 4.588720 2.509754 3.090249 0.000000 3.406492 4.483872 3.491075 2.049451 6.347760 9.053853 7.217787 5.256950 7.129915 5.777961 7.792557 4.463430 4.189697 2.860225 2.158635 1.103174 5.844239 6.197203 6.940451 7.952743 6.872969 7.448922 7.152034 6.708360 7.687671 6.843047 7.812013 7.408981 5.243037 5.050058 2.677158 2.515769 1.803923 0.000000 3.675701 0.990067 4.345272 5.934142 4.259092 8.606438 7.839881 4.052227 5.897736 5.742486 7.797978 2.835452 2.031777 3.288580 4.126100 4.823265 5.243522 4.638301 6.207249 7.556940 7.118024 5.610277 6.458223 6.495024 7.546830 7.598045 8.518334 8.542446 2.644144 2.331952 3.291250 5.039425 4.281983 5.470351 0.000000 3.650395 4.037119 0.992613 5.141551 2.730131 6.726098 7.266812 3.147228 4.034202 5.112213 6.528562 3.312038 2.719612 2.042669 2.819770 4.113592 4.189515 3.067868 4.617441 5.915356 6.292863 3.424488 3.044041 2.738468 3.843646 3.351738 4.306187 4.096515 4.371498 2.581543 2.883565 2.590582 4.660856 4.145896 4.651184 0.000000 2.213247 4.953763 5.376708 3.828244 5.190005 5.191299 2.585598 2.776201 4.394460 1.024306 3.298933 2.809235 4.267799 4.516097 3.393357 4.128403 2.099356 4.087101 3.376690 3.939021 2.105564 6.480951 6.787777 7.371846 6.902260 8.005803 7.583584 8.107278 2.910654 4.981860 5.331710 3.395507 4.518461 5.084956 5.373928 5.114555 0.000000 2.601009 4.934142 5.207331 0.990557 6.801814 8.026307 4.926586 4.810532 6.823535 4.109203 6.188808 4.052944 4.717912 4.155771 2.716760 2.011038 4.820686 6.138241 6.116458 6.816345 4.957286 8.129083 8.127987 8.171528 8.439044 8.520945 8.785923 8.824964 4.415332 5.754965 4.417584 3.052456 2.383803 2.877549 5.723106 5.477006 3.167727 0.000000 6.089853 8.567480 8.170176 7.414531 6.828660 2.518957 2.539932 5.089286 4.635241 3.280319 1.025153 6.132876 7.554388 7.870957 6.942956 7.891710 3.700853 5.462974 3.314649 2.098086 2.059701 7.469934 7.649446 8.712348 7.054172 9.190881 7.644820 8.704814 6.215084 7.817557 8.890878 6.426600 8.509196 8.633788 8.793524 7.486086 4.131365 6.904740 0.000000 6.272439 5.577873 4.481406 8.639818 2.051322 6.791013 9.065169 4.463624 3.843491 6.838466 7.579437 5.079402 4.529721 5.131968 6.178908 7.603061 5.496004 3.263481 5.191082 6.432972 7.855866 1.100735 2.186408 2.744982 3.408810 4.127461 4.593488 4.881360 5.609067 3.494685 5.801955 6.133148 7.858835 7.837916 5.484299 3.864597 7.236240 8.710023 8.476089 0.000000 6.236468 6.297679 5.184279 8.685046 2.131351 5.138907 8.040269 4.010196 2.528363 6.014224 6.254828 5.080158 5.080515 5.726330 6.379832 7.899083 4.635969 2.589888 3.936348 4.968947 6.786976 1.101869 2.184768 3.454233 2.685372 4.629906 4.087416 4.881603 5.549048 4.239416 6.616453 6.140806 8.288953 8.258854 6.222876 4.337161 6.633998 8.644792 7.060230 1.815912 0.000000 6.199702 5.610255 3.122410 7.839729 3.222251 7.913869 9.611154 5.106435 5.047896 7.398592 8.416222 5.453453 4.532967 4.328306 5.495757 6.695199 6.209905 4.294788 6.170386 7.434955 8.499501 2.747547 2.185241 1.096788 3.447201 2.175535 3.923488 3.440438 6.315038 3.749458 4.788925 5.334455 7.080353 6.572594 5.898687 2.750934 7.586530 8.196819 9.333311 2.565205 3.794479 0.000000 6.664825 7.588671 5.483908 8.549183 3.591448 4.275271 7.674653 4.616822 2.760052 6.002885 5.709229 5.939530 6.166531 6.289951 6.560760 8.016730 4.768110 3.419548 3.784704 4.383634 6.465676 2.742363 2.175939 3.441719 1.095297 3.926400 2.183842 3.446130 6.643809 5.594227 7.279371 5.925063 8.693579 8.230134 7.785210 4.500511 6.721047 8.629928 6.351170 3.714369 2.445866 4.348370 0.000000 7.364115 7.377679 4.024011 8.217288 5.257307 8.759082 10.435321 6.606003 6.434709 8.479067 9.294198 7.035307 6.255239 5.479786 6.303551 7.247242 7.446727 5.947929 7.347006 8.387481 9.416289 4.713322 3.448456 2.175697 3.926550 1.095159 3.443765 2.181953 8.055197 5.766978 5.855144 5.828563 7.871808 6.804259 7.890440 3.758617 8.641437 8.794469 10.106348 4.839796 5.588508 2.501731 5.021483 0.000000 7.801478 9.005421 6.071317 8.942874 5.510504 5.717151 8.730255 6.270810 4.878368 7.336631 6.978414 7.454743 7.554728 7.164878 7.291642 8.525483 6.334266 5.377907 5.532763 5.890040 7.674680 4.715950 3.445100 3.921962 2.175200 3.443411 1.095234 2.180191 8.351142 7.131058 8.052950 6.416214 9.390340 8.456716 9.413072 5.206625 7.937506 9.246486 7.479456 5.535857 4.779474 5.018721 2.513230 4.349983 0.000000 8.103230 8.913105 5.464669 8.776790 6.142234 7.866090 10.054013 7.101220 6.377558 8.465098 8.689668 7.912421 7.586935 6.818311 7.169965 8.165481 7.510869 6.382577 7.098816 7.759435 9.067841 5.441342 3.932251 3.440424 3.443127 2.180304 2.180398 1.095686 8.946304 7.196862 7.443810 6.363909 9.012898 7.788513 9.453467 4.898863 8.811337 9.314970 9.314303 5.957602 5.958067 4.344421 4.352185 2.513216 2.512359 0.000000 C17H18N4O7 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 0 372.20449999999977 AuxInfo=1/0/N:28,26,27,24,25,16,22,23,15,19,14,13,17,20,12,21,18,9,10,11,8,4,3,2,6,7,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.3,14.3,16.3,17.3,18.2,25.1,26.1/rA:46OOOOOO1O1NN2NNCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;s2s12;s3s13;s1s14;s4s15;s8s10;s5s8s9;s9s17;s6s11s19;s7s10s11;s5;s22;s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s2;s3;s10;s4;s11;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1898710 0.1577897 0.1082641 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= 20910 NPrTT= 108522 LenC2= 17797 LenP2D= 54840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.09D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 303 303 303 303 303 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1401.91573121408 -1400.80992068899 1.105810525091 -1401.83216301365 -1.022242324654 -1402.37870531572 -0.546542302071 -1402.39757185768 -0.018866541968 -1402.46257982560 -0.065007967916 -1402.46650248902 -0.003922663414 -1402.46684034166 -0.000337852643 -1402.46691021268 -0.000069871021 -1402.46691644972 -0.000006237035 -1402.46700061386 -0.000084164143 -1402.46700459522 -0.000003981359 -1402.46700174660 0.000002848620 -1402.46700555697 -0.000003810377 -1402.46700569824 -0.000000141266 -1402.46700570272 -0.000000004482 -1402.46700570304 -0.000000000322 -1402.46700570325 -0.000000000204 -1402.46700570323 0.000000000013 -1402.46700570 19 1.396236300682e+03 -8.779438337676e+03 3.230385947308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 402653184 MDV= 402447475 LenX= 402447475 LenY= 402347178 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= 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= 402652404 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= 730000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 4.89D+02 1.05D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 2.45D+02 2.44D+00. 138 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 1.21D+00 7.04D-02. 138 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 9.65D-04 3.01D-03. 111 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 2.82D-07 4.26D-05. 18 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 2.89D-11 5.14D-07. 2 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 7.74D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 683 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.795 13.164 251.289 2.312 13.405 185.621 426.190 5.502 499.921 17.305 38.791 346.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11019.700S Mon Mar 5 12:16:55 2018 -18.83592 -18.81761 -18.80148 -18.78691 -18.77187 -18.75536 -18.74888 -14.10122 -14.07601 -14.05429 -14.02086 -10.05680 -10.04465 -10.04087 -10.02454 -10.01700 -9.99511 -9.98679 -9.98176 -9.98064 -9.96309 -9.95482 -9.93499 -9.92550 -9.92417 -9.92322 -9.92117 -9.92066 -1.02922 -1.00575 -0.99302 -0.96962 -0.96198 -0.95738 -0.95460 -0.93935 -0.90078 -0.85910 -0.84495 -0.79656 -0.73899 -0.73460 -0.72858 -0.71101 -0.69118 -0.66025 -0.65100 -0.63189 -0.61394 -0.59861 -0.57637 -0.57593 -0.56192 -0.55064 -0.53858 -0.53257 -0.51430 -0.50802 -0.49684 -0.48957 -0.48206 -0.47609 -0.46173 -0.45652 -0.45048 -0.44050 -0.43553 -0.43218 -0.43135 -0.41364 -0.40511 -0.39752 -0.39473 -0.39060 -0.38567 -0.38144 -0.37876 -0.37037 -0.36475 -0.36323 -0.35141 -0.34753 -0.33948 -0.33699 -0.32217 -0.32036 -0.31336 -0.30123 -0.29292 -0.28192 -0.27849 -0.27502 -0.26762 -0.25712 -0.24882 -0.24697 -0.24536 -0.24395 -0.24139 -0.23127 -0.21703 -0.20118 -0.07136 -0.06816 -0.05485 -0.04875 -0.02242 -0.01312 0.00019 0.01778 0.03147 0.04459 0.04861 0.05655 0.06546 0.07017 0.07061 0.07901 0.08040 0.08640 0.08985 0.09396 0.10032 0.10819 0.11514 0.11868 0.11990 0.12597 0.12731 0.13006 0.13700 0.13855 0.14300 0.14643 0.15020 0.15349 0.16527 0.16920 0.16976 0.18078 0.18615 0.19080 0.19620 0.20428 0.20878 0.21291 0.21577 0.22372 0.23192 0.23582 0.25196 0.25410 0.25825 0.26760 0.27273 0.27437 0.27997 0.28814 0.29113 0.29428 0.30231 0.30488 0.30992 0.31384 0.31740 0.32316 0.32615 0.32954 0.33636 0.34427 0.34498 0.35052 0.35644 0.35861 0.36052 0.36247 0.36486 0.37061 0.37992 0.38228 0.39094 0.39340 0.39785 0.39973 0.41178 0.41615 0.42615 0.43033 0.43385 0.44498 0.44884 0.45804 0.46070 0.46429 0.47127 0.48248 0.49002 0.49697 0.50562 0.51837 0.52810 0.53801 0.54481 0.55210 0.57134 0.58462 0.60157 0.60254 0.60777 0.62456 0.63265 0.63670 0.64924 0.65911 0.66432 0.67581 0.69177 0.70984 0.71123 0.71532 0.73170 0.73523 0.74624 0.75320 0.76233 0.77710 0.78106 0.78309 0.79746 0.80595 0.81398 0.82954 0.83615 0.84188 0.85129 0.87085 0.87775 0.88256 0.89154 0.90060 0.90401 0.91169 0.91865 0.92513 0.94044 0.95321 0.96148 0.96276 0.97978 0.99342 1.00338 1.01067 1.01759 1.03185 1.03510 1.04218 1.05774 1.06102 1.07998 1.08935 1.09561 1.11744 1.12967 1.13543 1.15297 1.16724 1.18561 1.19019 1.20219 1.24957 1.26911 1.28223 1.30987 1.31748 1.32302 1.33614 1.41011 1.44115 1.47546 1.51728 1.56396 1.62698 1.63785 1.65722 1.70996 1.75567 1.79795 1.82976 22.27508 22.32000 22.38501 22.39861 22.44359 22.48974 22.50630 22.52649 22.53829 22.55026 22.57548 22.59886 22.62436 22.63859 22.65816 22.68898 22.76027 31.43284 31.46459 31.48506 31.56584 41.46472 41.47360 41.50703 41.52565 41.52661 41.54124 41.56028 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 O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.309422 -0.442995 -0.433146 -0.428605 -0.283113 -0.228193 -0.240299 -0.281990 -0.060645 -0.394126 -0.416624 -0.122289 -0.199112 -0.153531 -0.032628 -0.376249 0.335920 0.196793 -0.062306 0.151079 0.136965 -0.474587 0.424493 -0.390932 -0.362970 -0.227161 -0.230877 -0.228046 0.291741 0.308008 0.277120 0.262878 0.215710 0.231774 0.353149 0.367463 0.383061 0.348714 0.365592 0.230400 0.258039 0.253036 0.277378 0.237347 0.237449 0.235735 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 28 O O 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 -0.309422 -0.089846 -0.065683 -0.079891 -0.283113 -0.228193 -0.240299 -0.281990 -0.060645 -0.011065 -0.051033 0.169452 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