Gaussian 09 GINC-KIMIK2021 CBGUSER 000070415 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.23409999999984 0 1 AuxInfo=1/0/N:18,23,20,21,22,19,17,15,16,14,5,6,7,8,9,10,13,12,11,4,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.3,18.3,19.3,21.1/rA:46NNN1CCCCCCC2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s1;s3s4;s2;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23077.inp" -scrdir="/scratch/" chk=000070415.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 000070415 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 7 8 9 4 11 32 10 5 6 10 7 24 25 8 26 27 28 29 30 31 12 33 34 13 14 15 16 17 18 19 35 20 36 21 37 22 38 39 40 41 22 42 23 43 23 44 45 46 1.4683 1.4684 1.4628 1.4516 1.3808 1.0157 1.1602 1.5379 1.5379 1.4754 1.5331 1.0997 1.097 1.5331 1.0982 1.0997 1.0977 1.0931 1.0971 1.0978 1.5014 1.0992 1.0985 1.4112 1.4105 1.39 1.3899 1.3949 1.4942 1.3949 1.0863 1.3949 1.0866 1.3949 1.0865 1.3949 1.0868 1.0949 1.0952 1.0955 1.3948 1.0861 1.3949 1.086 1.3949 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 4 4 11 2 2 2 5 5 6 4 4 4 7 7 24 4 4 4 8 8 26 1 1 1 5 5 28 1 1 1 6 6 30 1 1 1 12 12 33 2 2 13 9 9 15 11 11 17 11 11 19 12 12 20 12 12 21 13 13 22 13 13 13 39 39 40 14 14 22 15 15 23 16 16 23 17 17 19 20 20 21 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 9 11 32 32 5 6 10 6 10 10 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 12 33 34 33 34 34 13 14 14 15 16 16 17 18 18 19 35 35 20 36 36 21 37 37 22 38 38 39 40 41 40 41 41 22 42 42 23 43 43 23 44 44 19 45 45 21 46 46 111.1556 110.4903 110.4851 123.4015 116.0741 115.4198 108.8374 108.8386 108.0865 109.5492 110.7377 110.7373 112.6554 110.2 112.1979 107.6359 107.0603 106.8008 112.6634 110.7804 109.6521 109.1961 108.252 106.052 111.1493 111.4378 111.7874 110.1331 104.0794 107.9701 111.1426 109.671 111.021 107.8325 110.0307 107.0031 111.9734 111.3173 109.8188 109.5949 108.3742 105.5206 121.8705 120.3521 117.7774 119.6491 119.6497 120.7012 121.1034 120.0266 118.8701 121.1267 120.9844 117.881 119.653 121.2854 119.0542 119.649 121.0137 119.3371 119.9973 120.9699 119.0327 110.4058 110.7566 111.7581 109.3813 107.4664 106.9457 119.9891 120.0242 119.9863 119.9942 120.0026 120.0029 120.0037 120.0075 119.9888 120.0062 120.0107 119.9831 119.9989 119.9945 120.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A85 A86 3 3 10 10 4 4 14 14 -1 -2 180.0039 estimate D2E/DX2|estimate D2E/DX2 179.9995 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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 32 32 32 4 4 32 32 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 33 33 34 34 2 2 14 14 2 2 13 13 9 9 16 16 9 9 15 15 11 11 18 18 11 11 11 17 17 17 11 11 35 35 12 12 36 36 12 12 37 37 13 13 38 38 14 14 42 42 15 15 43 43 16 16 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 28 29 5 28 29 6 30 31 6 30 31 12 33 34 12 33 34 5 6 10 5 6 10 13 14 13 14 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 15 16 15 16 15 16 17 18 17 18 19 35 19 35 20 36 20 36 21 37 21 37 22 38 22 38 39 40 41 39 40 41 22 42 22 42 23 43 23 43 23 44 23 44 19 45 19 45 17 45 17 45 21 46 21 46 20 46 20 46 59.4281 -63.8288 175.2472 -177.5328 59.2103 -61.7136 -59.4208 -178.56 63.4017 177.5371 58.3979 -59.6404 60.0043 -63.0649 -179.5496 -176.5675 60.3634 -56.1213 30.3292 149.667 -90.0018 -123.1926 -3.8548 116.4764 -120.0754 59.915 33.6031 -146.4066 168.6168 48.3925 -70.4743 49.7232 -70.5011 170.632 -72.7033 167.0724 48.2056 -168.6173 68.7291 -47.986 -49.7243 -172.3779 70.9069 72.7023 -49.9513 -166.6664 -55.26 68.7415 -175.7453 66.4295 -169.569 -54.0558 -179.0625 -55.061 60.4522 55.2533 175.4874 -68.1379 178.7911 -60.9748 55.3999 -66.1771 54.0569 170.4317 -90.0218 89.9983 34.0161 -145.9638 148.6953 -31.2847 179.9981 -0.0432 0.0075 179.9662 -179.9963 1.0486 -0.0056 -178.9607 -179.9781 -0.976 0.0016 179.0037 179.9825 -0.1477 0.0028 179.8726 -0.008 179.9221 -179.9671 -0.037 -66.5543 54.7537 173.8889 113.4053 -125.2867 -6.1515 0.0042 -179.7657 178.9907 -0.7792 -0.0033 179.7816 -179.0277 0.7572 -0.0057 179.974 -179.8776 0.102 0.0063 179.9337 -179.9251 0.0022 -0.0044 -179.9318 179.7655 -0.1619 0.0005 179.957 -179.7844 0.1721 0.004 -179.9525 -179.9756 0.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 268 276 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= 17020 NPrTT= 86457 LenC2= 14730 LenP2D= 46299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.25D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00276 0.00487 0.00568 0.00623 0.00856 0.00993 0.01101 0.01558 0.01654 0.01817 0.01899 0.01967 0.02028 0.02114 0.02152 0.02155 0.02156 0.02157 0.02157 0.02159 0.02161 0.02163 0.02172 0.02188 0.02209 0.02213 0.02226 0.02968 0.03543 0.04074 0.04389 0.04999 0.05040 0.05130 0.05310 0.05686 0.05863 0.05981 0.06484 0.06684 0.07095 0.07241 0.07447 0.07916 0.08080 0.08381 0.08991 0.09017 0.09126 0.09423 0.09779 0.10190 0.12382 0.13556 0.13913 0.15546 0.15840 0.15939 0.15978 0.15992 0.15999 0.16000 0.16000 0.16002 0.16007 0.16026 0.16039 0.16126 0.16863 0.17430 0.18887 0.21182 0.21949 0.22000 0.22021 0.22529 0.22833 0.23369 0.23963 0.24794 0.25043 0.25078 0.27737 0.28152 0.28347 0.29613 0.31815 0.32847 0.33302 0.33693 0.33737 0.33792 0.33849 0.33887 0.33903 0.33988 0.34020 0.34105 0.34225 0.34244 0.34400 0.34512 0.34587 0.34885 0.35166 0.35211 0.35236 0.35238 0.35268 0.35269 0.35277 0.35278 0.35408 0.36182 0.38004 0.40283 0.41350 0.42297 0.42421 0.42883 0.45015 0.45501 0.45894 0.46300 0.46469 0.46539 0.46690 0.47132 0.48506 0.51786 1.24424 RFO step: Lambda=-1.37050648D-07. 1 2 3 0.00109127 0.00000229 0.00000000 0.00000105 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.80485 2.80074 2.80438 2.77633 2.66607 1.92757 2.25600 2.95702 2.95360 2.83835 2.90772 2.08863 2.08337 2.90723 2.09128 2.09122 2.11739 2.08640 2.08983 2.11651 2.88336 2.11604 2.09608 2.71325 2.68820 2.67628 2.67982 2.66801 2.87001 2.66559 2.06600 2.67224 2.07384 2.66867 2.07086 2.67294 2.07331 2.09893 2.09503 2.08364 2.66698 2.07082 2.67124 2.07105 2.67487 2.07153 2.06888 2.07092 1.94457 1.96344 1.95532 2.22594 2.00973 2.03355 1.96635 1.87890 1.93908 1.87285 1.92098 1.88204 1.95426 1.85688 1.93635 1.91458 1.91728 1.88220 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-0.00268 -0.00266 -0.00285 -0.00293 -0.00291 0.00000 0.00008 0.00026 0.00034 0.00008 0.00003 0.00010 0.00005 0.00002 0.00006 -0.00005 -0.00001 -0.00012 -0.00008 -0.00029 -0.00025 0.00020 0.00016 0.00012 0.00008 -0.00004 0.00000 0.00001 0.00004 -0.00001 -0.00005 -0.00005 -0.00008 2.80478 2.80069 2.80437 2.77630 2.66633 1.92767 2.25603 2.95697 2.95351 2.83859 2.90784 2.08862 2.08338 2.90726 2.09133 2.09123 2.11740 2.08639 2.08985 2.11655 2.88339 2.11609 2.09608 2.71327 2.68814 2.67623 2.67991 2.66798 2.87007 2.66564 2.06600 2.67230 2.07385 2.66864 2.07087 2.67300 2.07330 2.09895 2.09500 2.08366 2.66696 2.07082 2.67122 2.07105 2.67492 2.07154 2.06889 2.07093 1.94443 1.96358 1.95533 2.22580 2.00958 2.03316 1.96629 1.87894 1.93937 1.87293 1.92078 1.88189 1.95433 1.85696 1.93637 1.91448 1.91716 1.88224 1.95925 1.91590 1.86757 1.91473 1.90471 1.90033 1.93798 1.94069 1.89136 1.91768 1.90434 1.87002 1.93378 1.89500 1.95341 1.90063 1.90848 1.87076 1.97711 1.95165 1.86538 1.90622 1.90173 1.85690 2.05722 2.14423 2.08173 2.10123 2.10595 2.07516 2.07373 2.10185 2.10760 2.10407 2.10559 2.07287 2.10681 2.08650 2.08987 2.10372 2.06757 2.11183 2.12759 2.06766 2.08792 1.96024 1.95150 1.93305 1.87439 1.86345 1.87670 2.10470 2.07930 2.09912 2.09552 2.09252 2.09512 2.09858 2.09183 2.09276 2.07444 2.10162 2.10710 2.08653 2.09822 2.09842 3.14893 3.12113 1.02729 -1.11371 3.11857 -3.04339 1.09879 -0.95211 -1.02536 -3.11186 1.10980 3.04082 0.95432 -1.10720 1.19876 -0.96434 -2.98981 -2.87776 1.24232 -0.78315 1.09662 -3.12504 -1.06803 -2.23602 -0.17450 1.88251 -3.03313 0.10959 0.30174 -2.83873 2.99941 0.90791 -1.13488 0.93435 -1.15715 3.08326 -1.10890 3.08278 1.04000 -3.05853 1.09019 -0.96937 -0.93773 -3.07220 1.15143 1.13084 -1.00362 -3.06318 -0.99940 1.15484 -3.08294 1.05809 -3.07085 -1.02544 3.12406 -1.00488 1.04053 1.00195 3.08507 -1.15919 3.13707 -1.06299 0.97594 -1.06542 1.01770 3.05663 -2.48599 0.70035 -0.29827 2.88806 1.72344 -1.37341 3.13387 -0.00226 -0.00880 3.13825 -3.12785 0.05320 0.01488 -3.08726 -3.08795 0.05525 0.00968 -3.13030 3.09160 -0.06241 -0.00591 3.12326 -0.00428 -3.13950 3.13184 -0.00339 -1.08576 1.02292 3.11566 2.06139 -2.11311 -0.02037 -0.00789 -3.13687 3.09498 -0.03401 -0.00562 -3.14146 3.13436 -0.00148 -0.00192 3.14107 -3.13077 0.01221 0.01132 -3.13718 -3.13672 -0.00202 -0.00516 -3.13983 3.12368 -0.01099 -0.00232 -3.13907 3.13351 -0.00325 0.00606 -3.14037 -3.13692 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000016 0.005284 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.112292e-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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 7 8 9 4 11 32 10 5 6 10 7 24 25 8 26 27 28 29 30 31 12 33 34 13 14 15 16 17 18 19 35 20 36 21 37 22 38 39 40 41 22 42 23 43 23 44 45 46 1.4843 1.4821 1.484 1.4692 1.4108 1.02 1.1938 1.5648 1.563 1.502 1.5387 1.1053 1.1025 1.5384 1.1067 1.1066 1.1205 1.1041 1.1059 1.12 1.5258 1.1198 1.1092 1.4358 1.4225 1.4162 1.4181 1.4118 1.5187 1.4106 1.0933 1.4141 1.0974 1.4122 1.0959 1.4145 1.0971 1.1107 1.1086 1.1026 1.4113 1.0958 1.4136 1.096 1.4155 1.0962 1.0948 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 8 4 4 11 2 2 2 5 5 6 4 4 4 7 7 24 4 4 4 8 8 26 1 1 1 5 5 28 1 1 1 6 6 30 1 1 1 12 12 33 2 2 13 9 9 15 11 11 17 11 11 19 12 12 20 12 12 21 13 13 22 13 13 13 39 39 40 14 14 22 15 15 23 16 16 23 17 17 19 20 20 21 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 9 11 32 32 5 6 10 6 10 10 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 12 33 34 33 34 34 13 14 14 15 16 16 17 18 18 19 35 35 20 36 36 21 37 37 22 38 38 39 40 41 40 41 41 22 42 42 23 43 43 23 44 44 19 45 45 21 46 46 111.4154 112.4969 112.0314 127.5367 115.1491 116.5138 112.6637 107.6531 111.1012 107.3065 110.0639 107.833 111.9708 106.3912 110.9447 109.6971 109.8522 107.8421 112.254 109.7712 107.0019 109.711 109.127 108.8875 111.0415 111.1913 108.3632 109.8727 109.1196 107.1398 110.796 108.5708 111.9255 108.9011 109.3485 107.1865 113.2776 111.8221 106.878 109.2203 108.9634 106.3899 117.8739 122.8477 119.2783 120.3874 120.6669 118.8974 118.8111 120.4339 120.7542 120.5515 120.6376 118.7727 120.7121 119.5441 119.7438 120.5339 118.4655 120.9966 121.9046 118.4666 119.6279 112.319 111.8155 110.7544 107.3937 106.7626 107.5248 120.591 119.1373 120.2678 120.0641 119.8936 120.0415 120.2411 119.8515 119.9074 118.8567 120.414 120.7281 119.549 120.2197 120.2308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 3 10 4 14 -1 180.4579 -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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 32 32 32 4 4 32 32 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 33 33 34 34 2 2 14 14 2 2 13 13 9 9 16 16 9 9 15 15 11 11 18 18 11 11 11 17 17 17 11 11 35 35 12 12 36 36 12 12 37 37 13 13 38 38 14 14 42 42 15 15 43 43 16 16 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 5 28 29 5 28 29 6 30 31 6 30 31 12 33 34 12 33 34 5 6 10 5 6 10 13 14 13 14 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 15 16 15 16 15 16 17 18 17 18 19 35 19 35 20 36 20 36 21 37 21 37 22 38 22 38 39 40 41 39 40 41 22 42 22 42 23 43 23 43 23 44 23 44 19 45 19 45 17 45 17 45 21 46 21 46 20 46 20 58.8447 -63.8239 178.6773 -174.3888 62.9425 -54.5563 -58.7337 -178.2809 63.6036 174.2459 54.6987 -63.4168 68.7041 -55.2339 -171.2819 -164.8598 71.2021 -44.8459 62.786 -179.1023 -61.2443 -127.9037 -9.792 108.066 -173.7578 6.3269 17.0574 -162.858 171.8654 52.0301 -65.0064 53.5503 -66.285 176.6785 -63.5336 176.6311 59.5946 -175.2604 62.4409 -55.5688 -53.747 -176.0458 65.9446 64.789 -57.5098 -175.5194 -57.2604 66.1674 -176.6413 60.6203 -175.952 -58.7606 178.9962 -57.5761 59.6152 57.4093 176.7581 -66.418 179.7422 -60.909 55.9149 -61.0352 58.3135 175.1375 -142.5347 40.0199 -17.1871 165.3676 98.6475 -78.7978 179.5561 -0.1171 -0.5254 179.8013 -179.2165 3.059 0.8693 -176.8552 -176.9318 3.1618 0.5583 -179.3481 177.1436 -3.5721 -0.3393 178.9451 -0.2357 -179.8806 179.4364 -0.2084 -62.061 58.7626 178.6664 118.2721 -120.9043 -1.0005 -0.4521 -179.7343 177.3143 -1.9678 -0.3265 -179.994 179.5797 -0.0878 -0.1115 179.9662 -179.3775 0.7002 0.6554 -179.7424 -179.7037 -0.1015 -0.3073 -179.9082 178.9668 -0.6341 -0.1309 -179.8555 179.5361 -0.1885 0.3482 -179.9272 -179.7295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.23409999999984 AuxInfo=1/0/N:18,23,20,21,22,19,17,15,16,14,5,6,7,8,9,10,13,12,11,4,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.3,18.3,19.3,21.1/rA:46NNN1CCCCCCC2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s1;s3s4;s2;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.203691 0.000000 4.554897 3.380736 0.000000 2.953858 1.451564 2.635661 0.000000 2.476089 2.431856 3.490365 1.537942 0.000000 2.476055 2.431864 3.490307 1.537929 2.512645 0.000000 1.468346 3.800720 3.921475 2.555827 1.533143 2.904646 0.000000 1.468418 3.800806 3.921548 2.555940 2.904820 1.533150 2.422521 0.000000 1.462812 5.641944 5.483487 4.329664 3.775719 3.775663 2.408237 2.408221 0.000000 3.707197 2.369320 1.160241 1.475420 2.479731 2.479715 3.126054 3.126172 4.834533 0.000000 5.036384 1.380755 4.097178 2.494037 2.808132 3.698423 4.336670 4.938853 6.457052 3.228512 0.000000 2.457179 6.453427 6.507065 5.238804 4.285334 4.931098 2.891394 3.754801 1.501431 5.837170 7.025848 0.000000 5.714773 2.440398 5.492810 3.593840 3.637252 4.526221 5.128513 5.770519 7.135135 4.567597 1.411184 7.539889 0.000000 5.673255 2.421604 3.864753 3.136594 3.255232 4.589929 4.677147 5.654361 6.990541 3.313604 1.410482 7.483870 2.415813 0.000000 3.284633 6.876449 6.560835 5.648552 4.513512 5.678034 3.101827 4.589577 2.500277 6.035696 7.273501 1.390040 7.856569 7.480756 0.000000 3.284317 7.136571 7.668825 6.073158 5.103964 5.615763 3.921026 4.545770 2.500146 6.888145 7.666750 1.389879 7.959219 8.278196 2.415941 0.000000 6.806894 3.713025 6.432068 4.790929 4.594198 5.851592 6.048054 7.017321 8.170883 5.617054 2.443529 8.399045 1.394877 2.789608 8.559347 8.787700 0.000000 5.678723 2.890450 6.247407 3.974022 4.121361 4.411362 5.457963 5.672337 7.086969 5.204694 2.516798 7.525512 1.494181 3.793517 8.080339 7.731697 2.488145 0.000000 6.772137 3.700817 5.112408 4.458274 4.298147 5.901104 5.670396 6.922189 8.044972 4.654949 2.443261 8.348830 2.789773 1.394949 8.215750 9.077668 2.415995 4.283765 0.000000 4.513360 7.897340 7.772277 6.778664 5.490940 6.895513 4.238030 5.893619 3.782155 7.234087 8.123620 2.407637 8.556256 8.280106 1.394939 2.789852 9.096219 8.786981 8.836957 0.000000 4.512987 8.124711 8.727723 7.136218 5.985612 6.844192 4.869581 5.859441 3.781941 7.959103 8.477398 2.407388 8.650469 9.006941 2.789653 1.394869 9.311283 8.467330 9.643407 2.416019 0.000000 7.275565 4.201917 6.273220 5.141232 4.871124 6.434911 6.285178 7.519983 8.582958 5.652703 2.821245 8.773174 2.415951 2.415864 8.726224 9.313924 1.394860 3.774856 1.394803 9.229325 9.786746 0.000000 5.015907 8.469383 8.773404 7.447137 6.154525 7.406029 5.000654 6.431867 4.281396 8.111153 8.687592 2.779965 8.930942 9.007872 2.415969 2.416081 9.458318 8.967304 9.531012 1.394864 1.394930 9.746644 0.000000 2.750839 2.600800 4.497497 2.177732 1.099677 2.843053 2.140420 3.347969 4.070186 3.420374 2.771126 4.382404 3.163779 3.510855 4.749976 4.919138 4.105752 3.408412 4.378881 5.565676 5.710579 4.630204 6.000064 0.000000 3.396176 2.801390 3.478145 2.200765 1.096964 3.481770 2.130883 3.881880 4.535137 2.681827 2.724237 4.858950 3.616301 2.695044 4.785752 5.747443 4.302017 4.452253 3.562737 5.629550 6.466846 4.279505 6.414837 1.763511 0.000000 3.415684 2.767719 3.472317 2.183972 3.474015 1.098209 3.890543 2.159590 4.562443 2.671590 4.143315 5.845167 5.028952 5.007538 6.609916 6.542150 6.387420 4.877082 6.370670 7.877539 7.820635 6.960277 8.413737 3.861646 4.334680 0.000000 2.757844 2.589020 4.493045 2.170753 2.838846 1.099711 3.349573 2.148494 4.079035 3.415169 3.727948 5.075790 4.220323 4.860072 5.962633 5.501276 5.570486 3.772216 6.069677 7.070571 6.685952 6.367424 7.386953 2.730882 3.867255 1.755937 0.000000 2.130521 4.225725 3.393147 2.877954 2.171161 3.344117 1.097679 2.728122 2.675858 2.894724 4.786667 3.266016 5.774291 4.872251 3.182955 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AuxInfo=1/0/N:18,23,20,21,22,19,17,15,16,14,5,6,7,8,9,10,13,12,11,4,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.3,18.3,19.3,21.1/rA:46NNN1CCCCCCC2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s1;s3s4;s2;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.288760 0.000000 4.424392 3.500343 0.000000 2.985033 1.469168 2.695669 0.000000 2.492113 2.525605 3.560896 1.564790 0.000000 2.486450 2.448277 3.498715 1.562978 2.519245 0.000000 1.484262 3.876838 3.835867 2.572509 1.538700 2.919081 0.000000 1.482087 3.830713 3.781801 2.575064 2.925967 1.538438 2.450720 0.000000 1.484012 5.752307 5.354444 4.397632 3.826892 3.818367 2.467985 2.459462 0.000000 3.610622 2.450164 1.193824 1.501989 2.513396 2.477244 3.047165 3.020997 4.765519 0.000000 5.417654 1.410821 3.969633 2.583521 3.233243 3.828450 4.705578 5.123391 6.858727 3.152891 0.000000 2.513968 6.633490 6.544611 5.375292 4.423724 4.974381 3.081799 3.815063 1.525807 5.899048 7.616670 0.000000 6.606987 2.438442 5.267152 3.843385 4.495370 4.836577 6.007224 6.261182 8.079205 4.496650 1.435791 8.792867 0.000000 5.721665 2.488210 3.728138 3.080437 3.357656 4.582133 4.694683 5.613769 7.050497 3.181320 1.422536 7.728928 2.466343 0.000000 3.741108 7.815765 7.301280 6.501610 5.483039 6.224248 4.041527 4.979773 2.553417 6.821445 8.712570 1.416228 9.949429 8.653344 0.000000 2.973180 6.620525 7.234163 5.574025 4.503818 5.168103 3.513132 4.314704 2.558576 6.407302 7.565388 1.418099 8.591406 7.805277 2.440849 0.000000 7.786835 3.725086 6.112201 5.027934 5.503032 6.166640 7.017624 7.536434 9.235414 5.496885 2.451255 9.868234 1.411849 2.811914 10.951080 9.654470 0.000000 6.858834 2.865379 6.048251 4.312937 5.118209 4.849507 6.569032 6.369146 8.338033 5.183919 2.564608 9.088467 1.518744 3.862461 10.357418 8.773103 2.548104 0.000000 7.065290 3.767958 4.879328 4.488311 4.639656 5.978098 5.953335 7.020173 8.365617 4.510602 2.460338 8.947902 2.842035 1.410570 9.806073 8.972319 2.432964 4.360749 0.000000 4.912816 8.826475 8.550105 7.598013 6.423640 7.386898 5.099075 6.242268 3.856918 8.023561 9.641937 2.459873 10.821801 9.548796 1.414089 2.823865 11.759052 11.235462 10.615664 0.000000 4.352109 7.782184 8.488716 6.815839 5.604976 6.517205 4.686019 5.722063 3.857589 7.669903 8.613279 2.457677 9.581931 8.781542 2.820052 1.412198 10.555737 9.788202 9.844506 2.444433 0.000000 8.003799 4.262080 5.973663 5.309073 5.582266 6.666340 7.014360 7.882557 9.380460 5.526223 2.851920 9.954650 2.470801 2.451060 10.903737 9.840842 1.414457 3.860020 1.411306 11.680827 10.689090 0.000000 5.163189 8.815910 9.086985 7.739120 6.480539 7.516713 5.372731 6.557512 4.370406 8.402939 9.601372 2.845553 10.658507 9.611400 2.449604 2.451810 11.580554 10.980929 10.637468 1.413557 1.415481 11.584979 0.000000 2.749775 2.675938 4.562029 2.155517 1.105254 2.749837 2.176140 3.305186 4.100300 3.438461 3.393975 4.479923 4.409378 3.787828 5.657270 4.212286 5.454379 4.824201 4.976910 6.452666 5.225462 5.709672 6.271923 0.000000 3.442355 2.845016 3.640938 2.213002 1.102474 3.497082 2.176053 3.933033 4.633436 2.775195 3.056092 5.078056 4.345720 2.746175 5.965754 5.170678 5.113509 5.256601 3.874894 6.809174 6.118370 4.941683 6.880926 1.784300 0.000000 3.440243 2.715398 3.511823 2.199493 3.492023 1.106657 3.923279 2.177136 4.626939 2.697459 4.066294 5.903544 4.931735 4.925328 7.121755 6.165680 6.281164 4.790955 6.283209 8.339816 7.535644 6.875685 8.524304 3.767713 4.363208 0.000000 2.738848 2.615938 4.519213 2.163107 2.755920 1.106629 3.298966 2.169585 4.084461 3.418707 3.977554 5.016606 4.769581 4.917093 6.370691 4.908501 6.135813 4.550545 6.254658 7.404664 6.186639 6.785409 7.330297 2.522705 3.774064 1.800608 0.000000 2.158900 4.257638 3.219465 2.873259 2.189794 3.365912 1.120475 2.762332 2.775900 2.753850 4.983162 3.554349 6.377516 4.747102 4.230399 4.303531 7.312796 7.077692 5.970531 5.385309 5.438530 7.160543 5.907936 3.103952 2.505245 4.188992 4.020713 0.000000 2.110578 4.678149 4.793342 3.520719 2.167821 3.907947 1.104073 3.394818 2.659172 4.052181 5.354345 2.677255 6.602102 5.227388 3.484904 2.960694 7.511364 7.210814 6.357374 4.331963 3.916648 7.423491 4.517410 2.492178 2.498713 4.958071 4.095111 1.789857 0.000000 2.112715 4.608228 4.719469 3.521706 3.915318 2.166112 3.398607 1.105892 2.653553 4.017857 5.972559 3.987625 6.990385 6.599728 5.172016 4.424382 8.324860 6.889865 8.008327 6.411496 5.822250 8.788911 6.688944 4.101583 4.966733 2.504531 2.478497 3.765470 4.209657 0.000000 2.165790 4.206236 3.146606 2.871115 3.374027 2.182419 2.770714 1.120008 2.780184 2.718270 5.397034 4.255094 6.624661 5.705460 5.198324 5.028070 7.835335 6.872344 7.091750 6.552792 6.415437 8.057677 7.076636 4.026846 4.206176 2.485782 3.094213 2.610980 3.770516 1.791477 0.000000 4.644970 1.020029 4.099023 2.114862 3.294503 2.451296 4.529716 3.977979 6.098948 3.096575 2.077432 7.042450 2.582174 3.362130 8.303441 6.963710 3.980988 2.438991 4.528156 9.331254 8.156496 4.787224 9.270371 3.257559 3.783559 2.425601 2.414846 4.978529 5.366042 4.548187 4.441055 0.000000 2.166003 6.117797 5.036658 4.675129 4.188044 4.265051 2.725307 2.842650 1.119759 4.688137 7.152458 2.169528 8.462302 7.176995 2.637949 3.457471 9.563549 8.851681 8.466725 4.047068 4.621279 9.585391 4.860920 4.705413 4.848133 4.964227 4.767368 2.560723 2.975288 3.166771 2.706962 6.547225 0.000000 2.094856 6.191879 5.885899 4.901195 4.585823 3.984044 3.394157 2.554477 1.109195 5.304347 7.417989 2.158322 8.564504 7.766977 3.122823 2.983429 9.802478 8.649985 9.126116 4.358216 4.257806 10.070439 4.819376 4.760668 5.501975 4.627236 4.174407 3.717445 3.696151 2.264279 2.928183 6.371658 1.784687 0.000000 5.150939 2.756370 2.992634 2.787972 2.900585 4.343719 4.004758 5.120997 6.369782 2.568057 2.191797 7.066139 3.463845 1.093278 7.887788 7.301139 3.904250 4.752158 2.160913 8.822923 8.296875 3.430644 9.013083 3.603346 2.188944 4.771756 4.850738 3.871264 4.546403 6.175836 5.077650 3.734313 6.371215 7.151996 0.000000 4.047440 8.098107 7.091927 6.703378 5.815159 6.450411 4.293021 5.102087 2.753711 6.784883 8.991482 2.177796 10.298197 8.846361 1.097430 3.436133 11.290822 10.771681 10.004610 2.178034 3.917457 11.176854 3.441975 6.173815 6.255575 7.258683 6.768193 4.198833 3.895666 5.320793 5.083658 8.613508 2.380579 3.290609 7.992993 0.000000 2.662043 5.890273 6.947079 4.981915 4.033928 4.475927 3.344718 3.856256 2.741860 6.003226 6.886449 2.166400 7.814538 7.293765 3.426878 1.095853 8.930022 7.870421 8.485140 3.919553 2.188411 9.244729 3.450816 3.555550 4.818828 5.467033 4.042617 4.307717 3.009390 3.924296 4.747441 6.133819 3.795112 3.034585 6.913606 4.331579 0.000000 8.704788 4.597605 7.125670 5.975167 6.478686 6.994117 8.008239 8.420505 10.169905 6.505264 3.440861 10.785632 2.161876 3.909052 11.906591 10.491327 1.097148 2.732738 3.428402 12.685570 11.361309 2.176879 12.436494 6.327097 6.139419 7.043978 6.866449 8.355880 8.488241 9.142198 8.768532 4.677059 10.549984 10.690195 5.001308 12.286260 9.713937 0.000000 6.827409 2.893172 5.760698 4.255366 5.343117 4.573415 6.688759 6.110078 8.279044 4.978695 2.917829 9.184336 2.195788 4.251440 10.469596 8.980325 3.285997 1.110708 4.895442 11.446357 10.096511 4.521804 11.281355 5.172866 5.613761 4.270312 4.385429 7.119030 7.459741 6.545796 6.533214 2.205711 8.746694 8.488745 5.023708 10.812177 8.073292 3.494326 0.000000 6.337313 2.841121 6.284810 4.147458 4.764333 4.495509 6.165287 5.967409 7.797029 5.279392 2.887123 8.445092 2.187942 4.229299 9.754726 8.002706 3.294084 1.108642 4.882810 10.567016 8.968880 4.520213 10.216296 4.260996 5.037806 4.590988 3.969716 6.824543 6.731319 6.411557 6.627481 2.354727 8.424995 8.072827 5.012612 10.255617 7.050355 3.516556 1.788565 0.000000 7.927179 3.953347 7.060283 5.407476 6.151783 5.934347 7.624113 7.455876 9.405056 6.243733 3.478547 10.109690 2.170063 4.636180 11.383692 9.724063 2.637801 1.102617 4.857854 12.216723 10.681158 4.051042 11.898656 5.802101 6.221860 5.841338 5.583008 8.145575 8.218520 7.942637 7.969720 3.530827 9.940438 9.707565 5.614622 11.828280 8.799286 2.356040 1.776472 1.783544 0.000000 7.518515 4.651130 5.142927 5.141951 5.126791 6.685393 6.277813 7.572036 8.715825 4.957978 3.446171 9.236925 3.937765 2.166980 9.962308 9.344460 3.431894 5.456501 1.095829 10.732883 10.155978 2.179834 10.827307 5.576707 4.217746 7.035508 7.046749 6.156400 6.590234 8.612226 7.543251 5.485305 8.709463 9.553141 2.470585 10.096660 8.969981 4.341911 5.968887 5.959119 5.934878 0.000000 5.859316 9.765076 9.239097 8.503276 7.324225 8.343936 5.962145 7.149372 4.730334 8.811349 10.537907 3.449751 11.752826 10.350011 2.178426 3.919798 12.647789 12.230413 11.374254 1.095951 3.439461 12.489954 2.179538 7.427141 7.629691 9.275165 8.427015 6.107508 5.186576 7.329727 7.350433 10.309001 4.727732 5.214098 9.569032 2.504762 5.015437 13.596396 12.441512 11.592447 13.217367 11.410183 0.000000 5.012232 8.035845 9.141546 7.232618 6.014897 6.939910 5.328866 6.330975 4.733345 8.235974 8.816167 3.448449 9.654941 9.065757 3.916251 2.176484 10.597260 9.774818 10.069771 3.438497 1.096208 10.799872 2.180040 5.451462 6.510256 7.960881 6.451018 6.194188 4.565113 6.398042 7.134543 8.354812 5.588002 5.065861 8.696143 5.013651 2.522242 11.327975 10.156384 8.884075 10.594740 10.433124 4.346691 0.000000 9.040332 5.356732 6.906499 6.385782 6.591560 7.758865 7.996174 8.958244 10.395504 6.542032 3.946708 10.918676 3.458565 3.445846 11.821986 10.788038 2.183386 4.730966 2.183887 12.549795 11.574627 1.094803 12.437608 6.709478 5.878173 7.962449 7.871225 8.110982 8.343222 9.876115 9.111606 5.862422 10.577341 11.116138 4.335043 12.092252 10.217229 2.511106 5.414543 5.418332 4.726736 2.523083 13.327928 11.657437 0.000000 6.229731 9.747897 10.109382 8.726418 7.413032 8.546783 6.375342 7.633739 5.466186 9.419146 10.472029 3.941439 11.484520 10.453173 3.443870 3.445224 12.351867 11.811878 11.411326 2.181395 2.183246 12.330972 1.095886 7.146600 7.744003 9.567759 8.309627 6.913861 5.461269 7.756676 8.167708 10.210350 5.936051 5.890316 9.879870 4.348085 4.359232 13.181208 12.170036 11.018804 12.690643 11.568921 2.513800 2.513813 13.140549 0.000000 0.5381207 0.1059686 0.1019295 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= 267 267 268 268 268 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 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= 17020 NPrTT= 86457 LenC2= 14274 LenP2D= 44503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.78D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -938.460206416200 -938.570354428613 -0.110148012414 -938.729681489202 -0.159327060588 -937.925697585362 0.803983903840 -938.742595438514 -0.816897853152 -938.841589591117 -0.098994152603 -938.842042132288 -0.000452541171 -938.842245807549 -0.000203675261 -938.842271828641 -0.000026021092 -938.842313722471 -0.000041893831 -938.842313776164 -0.000000053692 -938.842313967323 -0.000000191159 -938.842314181688 -0.000000214365 -938.842314231398 -0.000000049710 -938.842314232648 -0.000000001250 -938.842314232784 -0.000000000136 -938.842314232797 -0.000000000012 -938.842314233 17 9.353567851187e+02 -5.849364880043e+03 2.141008110318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.44769698e-01 -6.99071918e-01 1.29541859e+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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002308594 -0.005234294 0.004205527 0.008348108 0.014501762 0.025401961 0.012355908 0.046376173 -0.056147776 0.003331463 -0.008412680 0.001685684 -0.016421306 -0.001306724 -0.008207361 -0.006519911 0.006814019 0.004719302 0.016278766 -0.008336050 0.006624349 0.007171324 -0.002822415 0.006407078 -0.011093970 0.000883152 0.007146701 -0.018862354 -0.035314701 0.045580413 0.015309553 -0.014895535 -0.021812571 0.008026918 0.020427244 0.004202907 -0.001047645 -0.002718642 0.015279871 -0.001295553 0.004127945 -0.007688465 -0.004238960 -0.003252890 -0.013299288 -0.004119110 -0.005529736 0.010480716 0.004985168 -0.003129236 -0.004881828 -0.002177719 -0.001861893 0.005453044 -0.000505118 0.000143429 -0.007201448 -0.001091978 -0.004167525 -0.011921439 -0.004727672 -0.006822292 0.009510832 0.007415873 -0.012899094 -0.005759965 -0.006357627 -0.011406543 -0.002814581 0.003418557 0.001166283 0.005570159 0.005270970 -0.000198320 -0.002454471 0.003458093 0.005307854 -0.001212106 0.000721961 -0.007351308 0.000613380 -0.001712592 0.008505029 -0.011708179 -0.009438983 -0.001445982 0.000291719 -0.004478520 0.001154057 0.003994863 -0.000047512 0.010281242 -0.010487765 -0.002377310 0.003004276 0.004623555 -0.000282812 0.008283276 -0.011795472 0.001755471 0.002751714 0.006537299 -0.002319027 0.007296339 -0.000823050 0.002896251 0.005204737 -0.003235567 0.002028766 0.003919365 0.005266444 -0.000032372 -0.003334078 0.005918488 0.001365685 0.006172509 0.008118631 -0.007065988 0.004386205 0.003918201 0.002366680 -0.003694730 0.001763597 0.001446762 0.000543579 -0.006394682 -0.000695304 -0.002294861 -0.006384502 -0.003133675 -0.003625613 0.004836579 0.003324661 -0.005556945 -0.002541544 -0.003542512 -0.005638102 -0.001379243 0.056147776 0.010763162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.871313328019 -938.871335535072 -0.000022207053 -938.871335092767 0.000000442305 -938.871335672985 -0.000000580218 -938.871335716103 -0.000000043117 -938.871335732939 -0.000000016836 -938.871335733724 -0.000000000785 -938.871335733767 -0.000000000042 -938.871335733742 0.000000000024 -938.871335734 9 9.338781571094e+02 -5.741369837692e+03 2.087862800422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 -14.021371 -14.016162 -14.001010 -9.996457 -9.946350 -9.944807 -9.934998 -9.931363 -9.926171 -9.924898 -9.915641 -9.911305 -9.908354 -9.907956 -9.907179 -9.906790 -9.906315 -9.902102 -9.899781 -9.896548 -9.896387 -9.893841 -9.889767 -0.876982 -0.854371 -0.834617 -0.778582 -0.771252 -0.737830 -0.702831 -0.697739 -0.691935 -0.673993 -0.659621 -0.632686 -0.618031 -0.592668 -0.587207 -0.549758 -0.545380 -0.536374 -0.526422 -0.520187 -0.476992 -0.473957 -0.464575 -0.455192 -0.430926 -0.425011 -0.416938 -0.414541 -0.411162 -0.403107 -0.392155 -0.387804 -0.380022 -0.374487 -0.372485 -0.366253 -0.365788 -0.359892 -0.346544 -0.345080 -0.339500 -0.328271 -0.324678 -0.319803 -0.316573 -0.310174 -0.305247 -0.302710 -0.299161 -0.298170 -0.296351 -0.289446 -0.282131 -0.260181 -0.226916 -0.221039 -0.212695 -0.178770 -0.172707 -0.040494 -0.038798 -0.027886 -0.022742 -0.017428 -0.012278 0.046702 0.061269 0.074399 0.090325 0.090857 0.093069 0.098152 0.104352 0.107141 0.112293 0.114520 0.118171 0.125422 0.131370 0.135134 0.137653 0.139202 0.140928 0.144880 0.148579 0.150933 0.155327 0.156224 0.161239 0.164615 0.166607 0.170043 0.173645 0.175017 0.181494 0.195644 0.203200 0.207047 0.215204 0.217772 0.222537 0.227056 0.230169 0.238131 0.241168 0.246481 0.265969 0.268039 0.272420 0.274897 0.279199 0.285443 0.290304 0.295813 0.298854 0.305456 0.311262 0.321217 0.324245 0.331017 0.339202 0.340489 0.347595 0.349712 0.355201 0.357883 0.364153 0.365032 0.371445 0.373146 0.375255 0.378912 0.382157 0.391874 0.398048 0.399109 0.403641 0.405200 0.408000 0.411375 0.420583 0.421143 0.426192 0.434444 0.437497 0.441153 0.451938 0.461524 0.464729 0.480761 0.488031 0.493000 0.504766 0.513661 0.515971 0.522496 0.530761 0.537548 0.551383 0.558700 0.570660 0.592485 0.603488 0.607200 0.626700 0.629118 0.633007 0.634995 0.646514 0.661295 0.680697 0.686017 0.692105 0.706262 0.714690 0.719454 0.747685 0.755434 0.770534 0.791219 0.810948 0.848213 0.861252 0.862904 0.883230 0.897088 0.904230 0.916181 0.919543 0.931540 0.940331 0.949477 0.964073 0.972863 0.995436 1.000142 1.006638 1.022153 1.035573 1.039502 1.048885 1.057860 1.069184 1.081589 1.088650 1.101599 1.110301 1.130463 1.149194 1.161857 1.164252 1.175154 1.180917 1.203448 1.219760 1.223875 1.252220 1.257613 1.275424 1.314844 1.329924 1.357298 1.360326 1.381271 1.392632 1.480593 1.490452 1.517768 1.574425 1.617848 22.307289 22.333599 22.473106 22.532888 22.550262 22.555746 22.568326 22.583241 22.592487 22.614823 22.630013 22.636771 22.641792 22.666753 22.672477 22.675672 22.693422 22.710399 22.776699 22.797145 31.498162 31.540295 31.578147 22.045533 22.047554 22.048773 15.960646 15.947750 15.956249 15.957608 15.957145 15.957433 15.955922 15.955233 15.955939 15.955402 15.955913 15.955765 15.956369 15.955005 15.954539 15.956084 15.955190 15.955773 15.954394 15.956017 1.728703 1.734003 2.221217 1.483460 1.526446 1.569964 1.434454 1.508151 1.575947 1.605570 1.657017 1.604405 1.510075 1.511160 1.441186 1.401631 1.463611 1.429924 1.509058 1.385555 1.379607 1.309215 1.082462 1.144525 1.104156 1.229989 1.190876 1.289526 1.216732 1.229709 1.333999 1.297862 0.963087 1.276583 1.241948 1.210954 1.266278 1.269783 1.270424 1.225056 1.248431 1.248448 1.144559 1.275331 1.301124 1.274519 1.412032 1.559414 1.409043 1.565213 1.451849 1.473700 1.493070 1.344486 1.128632 1.189321 1.158920 1.654751 1.515692 1.374565 1.391566 1.461785 1.667875 1.743089 1.701727 1.234738 1.401647 1.351021 1.292248 1.247844 1.410697 1.367118 1.570813 1.399602 1.290149 1.274722 1.217735 1.267300 1.202209 1.248568 1.277398 1.211163 1.275428 1.261558 1.326930 1.179349 1.209247 1.386043 1.235832 1.478234 1.335030 1.255380 1.409008 1.267616 1.354658 1.560609 1.386303 1.275908 1.373356 1.287620 1.408510 1.605895 1.510480 1.311267 1.204052 1.380788 1.380412 1.591719 1.391851 1.422264 1.212745 1.506503 1.378307 1.460513 1.783015 1.459767 1.360526 1.452420 1.724660 1.757868 1.444328 1.583736 2.017912 1.605059 1.760574 1.752234 1.772150 2.300339 1.859066 1.650607 1.843827 1.568551 1.978819 2.010111 1.752703 1.878891 1.833020 1.697042 1.921833 1.946609 1.759135 1.831837 2.020443 1.918149 1.854875 1.945824 2.087873 2.036461 1.928620 1.954627 1.910679 2.074544 2.138645 1.887166 1.996692 1.986118 1.824795 1.887496 2.072804 1.982532 2.168444 2.213234 2.169765 2.328248 1.931634 2.605540 2.916329 3.000688 1.956695 1.981246 2.161419 2.129004 1.874629 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1S 2S 44 H 1S 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 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-0.000005705 -0.000018772 -0.000017688 0.000017256 -0.000005798 -0.000004731 0.000000236 0.000000671 0.000006171 -0.000006514 -0.000002134 -0.000003378 0.000001404 -0.000005577 -0.000007537 -0.000004219 0.000005801 -0.000012796 0.000004172 -0.000008285 -0.000003209 -0.000017746 -0.000009686 -0.000007648 -0.000006676 0.000001824 0.000016806 -0.000002053 0.000004792 0.000012693 -0.000013877 0.000003883 -0.000007136 -0.000017297 0.000007930 0.000008783 -0.000003660 -0.000000022 0.000004505 -0.000017322 282.23409999999984 AuxInfo=1/0/N:18,23,20,21,22,19,17,15,16,14,5,6,7,8,9,10,13,12,11,4,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.3,18.3,19.3,21.1/rA:46NNN1CCCCCCC2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s1;s3s4;s2;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000070415 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 282.23409999999984 0 1 AuxInfo=1/0/N:18,23,20,21,22,19,17,15,16,14,5,6,7,8,9,10,13,12,11,4,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.3,18.3,19.3,21.1/rA:46NNN1CCCCCCC2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s1;s3s4;s2;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16627.inp" -scrdir="/scratch/" chk=000070415-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 000070415 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000477 0.000097 0.098436 0.025555 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.138174e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1780.7575094207 276 644 276 82 82 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 0 282.23409999999984 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3.828450 4.705578 5.123390 6.858727 3.152892 0.000000 2.513968 6.633491 6.544611 5.375293 4.423725 4.974381 3.081799 3.815063 1.525807 5.899049 7.616670 0.000000 6.606987 2.438443 5.267153 3.843386 4.495370 4.836578 6.007224 6.261182 8.079206 4.496651 1.435792 8.792868 0.000000 5.721664 2.488210 3.728139 3.080437 3.357655 4.582134 4.694683 5.613769 7.050497 3.181320 1.422535 7.728929 2.466343 0.000000 3.741108 7.815765 7.301280 6.501610 5.483039 6.224247 4.041526 4.979773 2.553417 6.821444 8.712570 1.416227 9.949429 8.653343 0.000000 2.973180 6.620525 7.234164 5.574026 4.503819 5.168103 3.513132 4.314704 2.558576 6.407303 7.565388 1.418098 8.591407 7.805278 2.440848 0.000000 7.786834 3.725085 6.112201 5.027934 5.503032 6.166641 7.017624 7.536434 9.235414 5.496885 2.451255 9.868234 1.411849 2.811914 10.951079 9.654470 0.000000 6.858834 2.865378 6.048252 4.312937 5.118209 4.849508 6.569033 6.369147 8.338033 5.183919 2.564608 9.088468 1.518743 3.862460 10.357418 8.773103 2.548104 0.000000 7.065289 3.767958 4.879328 4.488311 4.639656 5.978098 5.953335 7.020172 8.365617 4.510602 2.460338 8.947902 2.842035 1.410570 9.806072 8.972319 2.432965 4.360749 0.000000 4.912816 8.826475 8.550105 7.598013 6.423640 7.386898 5.099075 6.242268 3.856918 8.023561 9.641937 2.459873 10.821801 9.548796 1.414090 2.823865 11.759052 11.235463 10.615663 0.000000 4.352109 7.782184 8.488717 6.815839 5.604976 6.517205 4.686019 5.722063 3.857589 7.669903 8.613279 2.457677 9.581931 8.781542 2.820052 1.412198 10.555737 9.788202 9.844505 2.444432 0.000000 8.003799 4.262080 5.973664 5.309074 5.582266 6.666341 7.014360 7.882558 9.380461 5.526224 2.851921 9.954651 2.470801 2.451060 10.903737 9.840843 1.414457 3.860020 1.411306 11.680827 10.689090 0.000000 5.163189 8.815910 9.086985 7.739120 6.480539 7.516713 5.372731 6.557512 4.370406 8.402939 9.601372 2.845553 10.658507 9.611400 2.449605 2.451810 11.580553 10.980930 10.637467 1.413557 1.415480 11.584979 0.000000 2.749775 2.675938 4.562029 2.155517 1.105253 2.749837 2.176139 3.305185 4.100300 3.438461 3.393974 4.479923 4.409378 3.787827 5.657269 4.212286 5.454378 4.824201 4.976909 6.452666 5.225463 5.709672 6.271923 0.000000 3.442355 2.845016 3.640939 2.213002 1.102474 3.497083 2.176053 3.933033 4.633436 2.775196 3.056092 5.078057 4.345720 2.746175 5.965754 5.170679 5.113508 5.256601 3.874894 6.809174 6.118370 4.941683 6.880927 1.784300 0.000000 3.440243 2.715398 3.511824 2.199493 3.492023 1.106657 3.923279 2.177137 4.626940 2.697459 4.066294 5.903544 4.931736 4.925328 7.121755 6.165680 6.281164 4.790955 6.283208 8.339816 7.535644 6.875685 8.524305 3.767712 4.363208 0.000000 2.738848 2.615938 4.519213 2.163107 2.755920 1.106629 3.298966 2.169585 4.084461 3.418707 3.977554 5.016606 4.769582 4.917092 6.370691 4.908501 6.135813 4.550546 6.254658 7.404664 6.186639 6.785410 7.330297 2.522705 3.774064 1.800608 0.000000 2.158899 4.257639 3.219465 2.873259 2.189794 3.365912 1.120475 2.762332 2.775900 2.753850 4.983162 3.554350 6.377516 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4.529717 3.977979 6.098948 3.096576 2.077432 7.042450 2.582174 3.362131 8.303440 6.963711 3.980988 2.438991 4.528156 9.331254 8.156496 4.787225 9.270371 3.257559 3.783559 2.425600 2.414846 4.978529 5.366042 4.548187 4.441056 0.000000 2.166003 6.117797 5.036658 4.675128 4.188044 4.265050 2.725307 2.842649 1.119758 4.688136 7.152457 2.169528 8.462303 7.176995 2.637948 3.457471 9.563549 8.851681 8.466724 4.047068 4.621279 9.585391 4.860920 4.705412 4.848133 4.964227 4.767367 2.560722 2.975288 3.166770 2.706962 6.547225 0.000000 2.094857 6.191879 5.885899 4.901195 4.585823 3.984043 3.394157 2.554477 1.109195 5.304347 7.417989 2.158322 8.564504 7.766977 3.122823 2.983429 9.802478 8.649986 9.126116 4.358217 4.257807 10.070439 4.819376 4.760668 5.501975 4.627236 4.174407 3.717445 3.696151 2.264278 2.928183 6.371658 1.784687 0.000000 5.150939 2.756370 2.992634 2.787972 2.900585 4.343719 4.004758 5.120997 6.369782 2.568057 2.191797 7.066139 3.463845 1.093279 7.887788 7.301140 3.904250 4.752158 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2.170063 4.636180 11.383693 9.724064 2.637802 1.102617 4.857854 12.216724 10.681158 4.051043 11.898656 5.802101 6.221860 5.841338 5.583009 8.145575 8.218521 7.942637 7.969720 3.530827 9.940438 9.707565 5.614622 11.828280 8.799287 2.356039 1.776472 1.783545 0.000000 7.518515 4.651129 5.142927 5.141950 5.126790 6.685393 6.277813 7.572035 8.715825 4.957978 3.446171 9.236925 3.937765 2.166980 9.962307 9.344460 3.431893 5.456501 1.095828 10.732882 10.155977 2.179834 10.827306 5.576706 4.217745 7.035507 7.046748 6.156400 6.590234 8.612226 7.543251 5.485305 8.709462 9.553140 2.470585 10.096660 8.969980 4.341911 5.968886 5.959119 5.934878 0.000000 5.859316 9.765077 9.239097 8.503276 7.324226 8.343936 5.962145 7.149372 4.730335 8.811349 10.537907 3.449751 11.752827 10.350012 2.178427 3.919798 12.647790 12.230414 11.374254 1.095951 3.439462 12.489955 2.179538 7.427142 7.629691 9.275166 8.427015 6.107508 5.186577 7.329727 7.350433 10.309002 4.727732 5.214098 9.569032 2.504763 5.015437 13.596396 12.441513 11.592447 13.217368 11.410183 0.000000 5.012232 8.035846 9.141546 7.232618 6.014897 6.939911 5.328866 6.330975 4.733345 8.235974 8.816167 3.448449 9.654941 9.065757 3.916252 2.176484 10.597260 9.774818 10.069771 3.438497 1.096209 10.799872 2.180040 5.451463 6.510256 7.960881 6.451018 6.194188 4.565113 6.398042 7.134544 8.354812 5.588002 5.065862 8.696143 5.013651 2.522242 11.327975 10.156384 8.884075 10.594741 10.433124 4.346691 0.000000 9.040332 5.356732 6.906499 6.385781 6.591559 7.758865 7.996174 8.958244 10.395504 6.542032 3.946708 10.918676 3.458564 3.445846 11.821986 10.788038 2.183386 4.730965 2.183887 12.549794 11.574626 1.094803 12.437607 6.709478 5.878173 7.962449 7.871224 8.110982 8.343222 9.876114 9.111606 5.862422 10.577340 11.116137 4.335043 12.092252 10.217229 2.511106 5.414543 5.418332 4.726736 2.523082 13.327928 11.657437 0.000000 6.229732 9.747898 10.109383 8.726418 7.413033 8.546783 6.375342 7.633740 5.466187 9.419147 10.472029 3.941439 11.484521 10.453173 3.443871 3.445224 12.351868 11.811879 11.411326 2.181395 2.183247 12.330973 1.095886 7.146601 7.744004 9.567760 8.309627 6.913862 5.461269 7.756676 8.167709 10.210350 5.936051 5.890316 9.879870 4.348085 4.359233 13.181208 12.170037 11.018804 12.690644 11.568921 2.513801 2.513814 13.140550 0.000000 C20H23N3 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 0 282.23409999999984 AuxInfo=1/0/N:18,23,20,21,22,19,17,15,16,14,5,6,7,8,9,10,13,12,11,4,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.3,18.3,19.3,21.1/rA:46NNN1CCCCCCC2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s1;s3s4;s2;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5381206 0.1059686 0.1019295 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= 17020 NPrTT= 86457 LenC2= 14274 LenP2D= 44503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.78D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -938.511930172304 -938.589894939190 -0.077964766886 -938.714350776388 -0.124455837198 -938.214705545637 0.499645230751 -938.830743246513 -0.616037700876 -938.869116354145 -0.038373107632 -938.870932332473 -0.001815978328 -938.871147717795 -0.000215385322 -938.871185134645 -0.000037416850 -938.871342707236 -0.000157572591 -938.871342390948 0.000000316288 -938.871343156841 -0.000000765893 -938.871343301321 -0.000000144480 -938.871343450874 -0.000000149553 -938.871343454009 -0.000000003135 -938.871343454433 -0.000000000424 -938.871343454456 -0.000000000023 -938.871343454430 0.000000000026 -938.871343454 18 9.338781748739e+02 -5.741370167384e+03 2.087863139635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273055. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 3.67D+02 7.64D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.13D+02 1.63D+00. 138 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 5.16D-01 4.61D-02. 138 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 2.64D-04 1.14D-03. 79 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.68D-08 3.53D-05. 3 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 5.63D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.65D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 637 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.407 -9.842 198.245 14.188 -4.229 207.827 412.597 -22.710 366.079 36.208 -25.181 428.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5054.100S Fri Jun 9 06:04:38 2017 -14.02138 -14.01615 -14.00102 -9.99646 -9.94634 -9.94480 -9.93499 -9.93137 -9.92618 -9.92490 -9.91564 -9.91131 -9.90834 -9.90796 -9.90718 -9.90679 -9.90632 -9.90211 -9.89978 -9.89653 -9.89637 -9.89383 -9.88976 -0.87698 -0.85437 -0.83461 -0.77858 -0.77125 -0.73783 -0.70283 -0.69774 -0.69193 -0.67400 -0.65962 -0.63268 -0.61803 -0.59267 -0.58720 -0.54976 -0.54538 -0.53637 -0.52642 -0.52019 -0.47699 -0.47395 -0.46457 -0.45519 -0.43093 -0.42501 -0.41694 -0.41454 -0.41116 -0.40311 -0.39216 -0.38780 -0.38002 -0.37449 -0.37249 -0.36626 -0.36579 -0.35989 -0.34654 -0.34508 -0.33950 -0.32827 -0.32467 -0.31980 -0.31657 -0.31017 -0.30524 -0.30270 -0.29916 -0.29816 -0.29635 -0.28944 -0.28213 -0.26018 -0.22692 -0.22104 -0.21269 -0.17877 -0.17270 -0.04049 -0.03880 -0.02788 -0.02273 -0.01742 -0.01227 0.04670 0.06128 0.07441 0.09032 0.09086 0.09307 0.09816 0.10435 0.10713 0.11230 0.11452 0.11817 0.12543 0.13137 0.13511 0.13765 0.13920 0.14093 0.14488 0.14858 0.15094 0.15533 0.15622 0.16125 0.16461 0.16661 0.17004 0.17365 0.17502 0.18150 0.19563 0.20322 0.20706 0.21521 0.21776 0.22254 0.22706 0.23015 0.23815 0.24118 0.24648 0.26597 0.26804 0.27243 0.27490 0.27920 0.28546 0.29032 0.29583 0.29886 0.30551 0.31125 0.32123 0.32424 0.33103 0.33922 0.34048 0.34756 0.34972 0.35521 0.35790 0.36417 0.36504 0.37145 0.37317 0.37526 0.37893 0.38216 0.39191 0.39806 0.39914 0.40368 0.40520 0.40801 0.41139 0.42074 0.42117 0.42621 0.43448 0.43751 0.44116 0.45194 0.46151 0.46473 0.48076 0.48800 0.49302 0.50478 0.51365 0.51597 0.52250 0.53076 0.53752 0.55135 0.55871 0.57067 0.59248 0.60347 0.60720 0.62671 0.62911 0.63302 0.63501 0.64654 0.66126 0.68066 0.68606 0.69214 0.70627 0.71469 0.71945 0.74769 0.75544 0.77052 0.79121 0.81093 0.84820 0.86122 0.86291 0.88322 0.89709 0.90422 0.91618 0.91954 0.93154 0.94032 0.94947 0.96407 0.97286 0.99545 1.00014 1.00666 1.02217 1.03558 1.03948 1.04891 1.05786 1.06921 1.08159 1.08867 1.10160 1.11030 1.13046 1.14919 1.16186 1.16425 1.17516 1.18092 1.20346 1.21975 1.22393 1.25222 1.25762 1.27545 1.31483 1.32993 1.35729 1.36034 1.38127 1.39263 1.48060 1.49045 1.51777 1.57439 1.61782 22.30730 22.33360 22.47311 22.53289 22.55027 22.55574 22.56833 22.58324 22.59250 22.61483 22.63002 22.63678 22.64179 22.66675 22.67249 22.67567 22.69342 22.71041 22.77670 22.79716 31.49818 31.54029 31.57814 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 N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.080615 -0.493237 -0.003988 0.360436 -0.460848 -0.533101 -0.395285 -0.398754 -0.480346 -0.250618 0.292421 0.449628 0.283956 -0.326338 -0.447512 -0.379001 -0.386129 -0.848417 -0.268319 -0.220784 -0.228591 -0.261861 -0.244840 0.228066 0.237315 0.218912 0.229918 0.215200 0.240194 0.219319 0.213588 0.324502 0.200694 0.220826 0.235304 0.233497 0.260639 0.225037 0.219173 0.231555 0.240717 0.223560 0.225863 0.225052 0.224948 0.228265 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 N N N C C C C C C C C C C C C C C C C C C C C -0.080615 -0.168735 -0.003988 0.360436 0.004533 -0.084271 0.060110 0.034153 -0.058826 -0.250618 0.292421 0.449628 0.283956 -0.091035 -0.214015 -0.118362 -0.161092 -0.156973 -0.044760 0.005078 -0.003538 -0.036913 -0.016576 0.00000 -6.92094124e-01 -2.96622911e-01 1.33695584e+00 2.78407332e+02 -9.84239250e+00 1.98244875e+02 1.41879777e+01 -4.22911825e+00 2.07826556e+02 -11.5953 -0.0007 -0.0006 -0.0003 1.1062 5.9352 22.7826 29.2629 34.3315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6050 29.1894 34.3023 55.7162 59.2239 73.5533 97.7017 139.6469 155.6729 159.8487 188.2158 198.9636 203.0201 230.3069 247.1451 260.0665 285.8405 302.0061 316.8241 320.6734 349.4678 393.1119 403.7319 406.7213 437.0374 450.9317 456.9334 483.5964 514.0960 544.7635 560.6109 568.4144 601.7108 607.7786 618.0036 644.2830 705.3943 709.8789 720.5863 738.0546 751.1405 766.6223 775.7409 808.0988 811.7656 838.0369 846.3469 859.8438 904.8944 915.1944 926.5952 942.2977 970.5219 978.8782 980.7852 983.0288 990.1639 996.1283 1006.4891 1021.4460 1026.9787 1040.8288 1041.3717 1054.6533 1077.9179 1091.4477 1110.4613 1114.2214 1130.1713 1150.6712 1165.8964 1170.7832 1177.1255 1178.3448 1182.0343 1199.4080 1213.8691 1226.4020 1263.9655 1273.3068 1286.0142 1294.0904 1308.3358 1313.8549 1319.3806 1337.8117 1341.4570 1363.2372 1374.1906 1381.8904 1394.7036 1398.8074 1441.3275 1441.7905 1445.9927 1457.7741 1460.2692 1461.3430 1469.5685 1473.7633 1478.9084 1483.9041 1491.0134 1512.7917 1593.7228 1594.8635 1615.1600 1620.4781 2167.9186 2851.9451 2854.0978 2866.0491 2945.2254 2986.0552 2993.1130 3013.9943 3021.0620 3029.4817 3049.4016 3061.2748 3084.7060 3094.8452 3114.0936 3117.9934 3123.5501 3132.1278 3136.4589 3147.4912 3156.6205 3162.1737 3170.5708 3555.7617 4.7713 4.4714 3.7556 5.0271 4.7781 4.0259 6.5489 4.1853 4.2222 3.0688 4.5160 1.1196 3.8996 3.5439 3.1315 2.3232 3.4256 1.2316 2.3515 3.9865 2.3343 3.0685 2.5534 2.8565 3.1357 3.6002 3.0128 3.5937 4.9761 3.5909 4.4874 4.4025 4.4321 4.7893 6.0759 3.5300 2.2008 4.1407 2.5814 1.6650 1.4589 4.3558 2.7929 2.4875 2.0415 4.1836 1.3457 1.2482 2.2357 1.5277 1.3671 1.9535 1.3123 1.7136 1.8784 1.4278 5.7990 1.4486 1.7330 1.7917 2.0926 1.9441 1.9199 2.1031 1.6110 3.0140 2.4410 2.5879 2.3643 2.9137 1.8888 1.0572 1.1762 1.1655 1.1142 1.8572 2.5286 1.4393 1.3862 1.5128 1.9331 1.3902 1.4680 1.4868 1.5433 1.4092 1.4097 1.4485 4.0965 3.5730 1.3111 1.7447 2.0953 2.1795 1.1055 1.5231 1.1192 1.1024 1.1026 1.0671 1.1955 1.8803 1.4001 1.8514 4.9790 6.1495 6.1410 6.2801 12.6572 1.0708 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