Gaussian 09 GINC-KIMIK2070 CBGUSER 000052772 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:6,7,24,22,23,20,21,18,16,14,15,9,10,17,11,12,19,13,8,5,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ONN2CCCCC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s4;s5;s8;s8;s2;s2s3;;s9s13;s10s13;s13;s3s11;s16;s18;s19;s19;s20;s21;s22s23;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s1;s16;s16;s14;s15;s18;s18;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1736.inp" -scrdir="/scratch/" chk=000052772.chk nprocshared=4 mem=3GB #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 000052772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 14 14 12 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 16 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 5 36 4 11 12 12 17 5 6 7 8 25 26 27 28 29 30 31 9 10 14 32 15 33 17 34 35 14 15 16 39 40 18 37 38 43 19 41 42 20 21 22 44 23 45 24 46 24 47 48 1.4314 0.9717 1.4948 1.3361 1.337 1.3146 1.3724 1.5748 1.5543 1.5571 1.5195 1.0988 1.0939 1.0961 1.0966 1.0939 1.0968 1.097 1.3811 1.3812 1.3949 1.0856 1.3949 1.0857 1.3751 1.0804 1.0806 1.3947 1.3949 1.4913 1.0868 1.0868 1.5417 1.0984 1.0978 1.0802 1.5092 1.0982 1.0976 1.3861 1.3861 1.3948 1.0864 1.3949 1.0861 1.3947 1.086 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 4 4 11 12 2 2 2 5 5 6 1 1 1 4 4 8 4 4 4 26 26 27 4 4 4 29 29 30 5 5 9 8 8 14 8 8 15 2 2 17 2 2 3 14 14 15 9 9 13 10 10 13 13 13 13 18 18 37 3 3 11 16 16 16 19 19 41 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 2 2 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 24 24 24 36 11 12 12 17 5 6 7 6 7 7 4 8 25 8 25 25 26 27 28 27 28 28 29 30 31 30 31 31 9 10 10 14 32 32 15 33 33 17 34 34 3 35 35 15 16 16 13 39 39 13 40 40 18 37 38 37 38 38 11 43 43 19 41 42 41 42 42 20 21 21 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48 107.8646 124.4976 124.4308 111.0716 104.759 110.1995 113.3344 108.6095 110.6737 109.5035 104.2999 110.584 108.3463 105.5599 115.5814 108.706 107.5575 112.7027 111.1119 110.8608 107.2997 106.8274 107.7916 113.461 110.6548 111.179 106.2708 107.4722 107.4967 119.0194 118.9641 122.0164 118.9958 122.345 118.6591 118.985 121.5779 119.437 103.0207 125.7196 131.2579 109.982 125.9581 124.0511 120.0101 119.9942 119.9956 119.9944 119.0868 120.9165 119.9983 119.2914 120.7102 114.0525 109.4345 109.4534 109.6485 108.6691 105.2053 111.1667 121.2983 127.5347 113.1971 109.9523 109.0488 109.3694 109.4153 105.5742 119.3586 119.3733 121.2681 119.3648 121.3839 119.2492 119.3603 121.1682 119.4713 120.0 120.0045 119.9952 119.9968 120.0012 120.002 120.01 119.9826 120.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 11 11 11 12 12 12 4 4 12 12 4 4 11 11 17 17 12 12 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 4 4 25 25 5 5 10 10 5 5 9 9 8 8 32 32 8 8 33 33 2 2 34 34 15 15 16 16 14 14 16 16 14 14 14 15 15 15 13 13 13 37 37 37 38 38 38 16 16 41 41 42 42 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 4 4 4 4 4 4 11 11 11 11 12 12 12 12 12 12 17 17 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 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 8 25 5 6 7 5 6 7 17 34 17 34 3 35 3 35 2 35 11 43 1 8 25 1 8 25 1 8 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 9 10 9 10 9 10 14 32 14 32 15 33 15 33 13 39 13 39 13 40 13 40 3 43 3 43 9 39 9 39 10 40 10 40 18 37 38 18 37 38 19 41 42 19 41 42 19 41 42 20 21 20 21 20 21 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48 73.432 -158.9439 -43.9675 94.6411 -29.998 -145.4081 -85.3706 149.9903 34.5802 179.982 -0.4579 -0.0077 179.5525 179.9906 1.0426 -0.0198 -178.9677 0.0378 179.01 -0.0437 -179.8576 57.3967 -66.1455 172.8441 -176.4509 60.0069 -61.0035 -62.0123 174.4455 53.4351 61.5123 -178.0187 -58.1738 -62.8697 57.5992 177.4442 179.4565 -60.0745 59.7704 -64.8629 175.7957 56.4133 55.5203 -63.8212 176.7965 173.9964 54.655 -64.7274 -37.0531 142.9387 87.6563 -92.352 -150.7152 29.2765 -179.9991 0.1477 0.0094 -179.8438 -179.9975 -0.0552 -0.006 179.9363 -0.0123 -179.4592 179.8464 0.3995 0.0055 -179.8756 -179.9381 0.1808 0.0318 179.8312 -179.4932 0.3062 0.012 179.4487 -179.96 -0.5234 -0.0086 179.8708 179.9635 -0.1572 -90.0288 33.1976 148.006 89.9992 -146.7745 -31.9661 61.5741 -61.0714 -176.382 -61.536 175.8185 60.5079 -176.0299 61.3245 -53.986 -89.977 90.0056 32.9916 -147.0257 148.1842 -31.8331 179.9884 -0.5371 0.0061 179.4806 -179.9837 -0.1425 -0.0014 179.8398 -0.0075 179.8048 -179.4933 0.319 -0.0019 179.9525 -179.8459 0.1085 0.0043 179.9857 -179.808 0.1734 0.0005 -179.981 -179.954 0.0646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 16412 LenP2D= 51778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.52D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00217 0.00271 0.00368 0.00405 0.00514 0.00657 0.00750 0.00976 0.01398 0.01636 0.01698 0.01759 0.02110 0.02157 0.02158 0.02159 0.02161 0.02167 0.02181 0.02183 0.02215 0.02218 0.02227 0.02268 0.02283 0.02301 0.02334 0.02411 0.02574 0.02941 0.03053 0.04056 0.04748 0.05001 0.05159 0.05322 0.05353 0.05439 0.05471 0.05585 0.05624 0.05707 0.05780 0.06698 0.07529 0.08293 0.09414 0.09432 0.12918 0.13178 0.15010 0.15366 0.15589 0.15881 0.15928 0.15949 0.15979 0.15997 0.15999 0.16000 0.16000 0.16007 0.16008 0.16011 0.16024 0.16044 0.16096 0.16111 0.16165 0.16554 0.17272 0.19042 0.21913 0.21966 0.21990 0.22063 0.22574 0.23085 0.23199 0.23914 0.24190 0.24526 0.24986 0.25516 0.26563 0.26969 0.27362 0.27650 0.28820 0.29989 0.31350 0.31949 0.32868 0.33864 0.33885 0.33917 0.33937 0.33982 0.34023 0.34061 0.34113 0.34168 0.34344 0.34619 0.34839 0.35167 0.35202 0.35234 0.35268 0.35281 0.35317 0.35336 0.35460 0.35554 0.35960 0.36060 0.36290 0.38065 0.40393 0.42362 0.42657 0.42901 0.43589 0.43777 0.46221 0.46419 0.46527 0.46567 0.47647 0.47749 0.48002 0.48905 0.50281 0.51333 0.53253 0.57554 0.68374 RFO step: Lambda=-5.09640150D-08. 1 2 0.00146551 0.00000082 0.00000059 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.78526 1.87005 2.82302 2.65618 2.64319 2.54853 2.65424 3.00784 2.91907 2.93316 2.87361 2.10157 2.08318 2.08742 2.08625 2.08365 2.09152 2.08515 2.67614 2.67712 2.66371 2.06523 2.66891 2.07422 2.63661 2.04949 2.05156 2.68234 2.68073 2.87289 2.07002 2.07354 2.97128 2.09096 2.09244 2.05641 2.87605 2.09090 2.09261 2.68219 2.68376 2.67151 2.07194 2.67052 2.07470 2.67183 2.07047 2.67368 2.07170 2.07090 1.90500 2.22670 2.20085 1.85551 1.83386 1.93025 1.92037 1.89730 1.90474 1.91042 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0.00013 -0.00032 -0.00023 -0.00077 -0.00068 -0.00009 -0.00003 -0.00002 0.00005 0.00006 0.00007 -0.00002 -0.00001 0.00028 0.00031 0.00037 0.00036 0.00039 0.00044 -0.00001 -0.00020 -0.00013 -0.00011 -0.00029 -0.00023 -0.00003 -0.00022 -0.00016 0.00141 0.00155 0.00157 0.00171 0.00157 0.00171 0.00011 0.00000 -0.00002 -0.00013 -0.00012 -0.00017 0.00002 -0.00004 0.00001 0.00000 0.00012 0.00011 -0.00001 0.00004 0.00005 0.00009 0.00000 -0.00006 0.00001 -0.00005 -0.00001 0.00006 -0.00005 0.00002 2.78516 1.87008 2.82314 2.65621 2.64329 2.54857 2.65420 3.00786 2.91912 2.93317 2.87358 2.10160 2.08315 2.08742 2.08623 2.08364 2.09151 2.08514 2.67614 2.67716 2.66369 2.06523 2.66887 2.07422 2.63661 2.04948 2.05157 2.68233 2.68078 2.87283 2.07003 2.07354 2.97130 2.09097 2.09243 2.05642 2.87598 2.09090 2.09263 2.68225 2.68377 2.67148 2.07194 2.67053 2.07471 2.67184 2.07047 2.67366 2.07170 2.07089 1.90502 2.22674 2.20088 1.85545 1.83389 1.93021 1.92031 1.89727 1.90480 1.91054 1.90044 1.93332 1.87588 1.91670 1.99130 1.83580 1.91045 1.95487 1.91101 1.93095 1.88543 1.90079 1.87868 1.95315 1.92908 1.91970 1.89952 1.87569 1.88465 2.10889 2.10325 2.07102 2.10348 2.08066 2.09892 2.10486 2.09367 2.08455 1.85199 2.14485 2.28633 1.95460 2.14078 2.18681 2.05868 2.12007 2.10399 2.11533 2.08432 2.08338 2.11180 2.08758 2.08374 1.97709 1.93080 1.91164 1.88906 1.88181 1.86976 1.92882 2.11727 2.23699 1.98304 1.89050 1.87597 1.92988 1.91082 1.86952 2.12137 2.09617 2.06504 2.11011 2.08906 2.08378 2.11209 2.08260 2.08849 2.09762 2.08752 2.09791 2.09535 2.09299 2.09485 2.08609 2.09789 2.09920 1.30296 -2.79416 -0.71726 2.00420 -0.10141 -2.18104 -1.11862 3.05895 0.97932 -3.13146 0.01602 -0.00567 -3.14138 3.13026 0.03412 0.00417 -3.09197 -0.00084 3.09387 -0.00290 3.12487 1.24409 -0.87533 -2.96916 -2.92426 1.23950 -0.85433 -0.84589 -2.96532 1.22404 1.09641 -3.09568 -1.02786 -1.02444 1.06666 3.13447 -3.10908 -1.01799 1.04983 -0.92724 -3.04740 1.15633 1.18285 -0.93731 -3.01677 -3.01927 1.14376 -0.93570 -0.54485 2.60488 1.60605 -1.52741 -2.62576 0.52397 -3.10677 0.05150 0.02683 -3.09808 3.09052 -0.06709 -0.04311 3.08246 0.01586 3.13813 3.14060 -0.02032 0.01712 -3.13642 -3.10854 0.02111 0.00542 -3.12115 3.14047 0.01390 -0.04160 3.11931 3.06811 -0.05416 0.02516 -3.10451 -3.08486 0.06866 -1.45847 0.66613 2.72330 1.65043 -2.50816 -0.45099 1.28449 -0.86723 -2.88176 -0.86331 -3.01503 1.25363 -2.88041 1.25105 -0.76347 -1.57811 1.52557 0.55192 -2.62758 2.60774 -0.57177 3.09148 -0.02700 -0.01286 -3.13133 -3.10000 0.04521 0.00489 -3.13308 0.01180 -3.11189 3.13035 0.00665 0.00417 -3.13662 -3.14105 0.00134 -0.00249 -3.14147 3.12110 -0.01788 -0.00540 3.13358 3.13539 -0.00882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.008604 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.671937e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 16 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 5 36 4 11 12 12 17 5 6 7 8 25 26 27 28 29 30 31 9 10 14 32 15 33 17 34 35 14 15 16 39 40 18 37 38 43 19 41 42 20 21 22 44 23 45 24 46 24 47 48 1.4739 0.9896 1.4939 1.4056 1.3987 1.3486 1.4046 1.5917 1.5447 1.5522 1.5206 1.1121 1.1024 1.1046 1.104 1.1026 1.1068 1.1034 1.4162 1.4167 1.4096 1.0929 1.4123 1.0976 1.3952 1.0845 1.0856 1.4194 1.4186 1.5203 1.0954 1.0973 1.5723 1.1065 1.1073 1.0882 1.5219 1.1065 1.1074 1.4194 1.4202 1.4137 1.0964 1.4132 1.0979 1.4139 1.0956 1.4149 1.0963 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 4 4 11 12 2 2 2 5 5 6 1 1 1 4 4 8 4 4 4 26 26 27 4 4 4 29 29 30 5 5 9 8 8 14 8 8 15 2 2 17 2 2 3 14 14 15 9 9 13 10 10 13 13 13 13 18 18 37 3 3 11 16 16 16 19 19 41 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 2 2 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 24 24 24 36 11 12 12 17 5 6 7 6 7 7 4 8 25 8 25 25 26 27 28 27 28 28 29 30 31 30 31 31 9 10 10 14 32 32 15 33 33 17 34 34 3 35 35 15 16 16 13 39 39 13 40 40 18 37 38 37 38 38 11 43 43 19 41 42 41 42 42 20 21 21 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48 109.1485 127.5805 126.0994 106.3131 105.0726 110.595 110.029 108.7074 109.1337 109.4592 108.8899 110.7611 107.4888 109.822 114.0946 105.18 109.4605 112.0105 109.4921 110.6378 108.0239 108.9036 107.6405 111.9051 110.5308 109.9909 108.8266 107.4772 107.9817 120.8308 120.507 118.6607 120.5199 119.2205 120.2526 120.6002 119.9639 119.4297 106.1074 122.8882 131.0035 111.9911 122.65 125.3034 117.9532 121.4664 120.5549 121.2 119.4215 119.3695 120.9975 119.6072 119.3918 113.2647 110.626 109.5319 108.2417 107.8293 107.1257 110.5145 121.3032 128.1767 113.6081 108.3186 107.4953 110.5715 109.4879 107.1135 121.5378 120.1051 118.3223 120.9007 119.6878 119.3983 121.0097 119.3267 119.6633 120.1812 119.6095 120.2013 120.0553 119.9208 120.0239 119.5265 120.2 120.2734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 11 11 11 12 12 12 4 4 12 12 4 4 11 11 17 17 12 12 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 4 4 25 25 5 5 10 10 5 5 9 9 8 8 32 32 8 8 33 33 2 2 34 34 15 15 16 16 14 14 16 16 14 14 14 15 15 15 13 13 13 37 37 37 38 38 38 16 16 41 41 42 42 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 4 4 4 4 4 4 11 11 11 11 12 12 12 12 12 12 17 17 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 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 8 25 5 6 7 5 6 7 17 34 17 34 3 35 3 35 2 35 11 43 1 8 25 1 8 25 1 8 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 9 10 9 10 9 10 14 32 14 32 15 33 15 33 13 39 13 39 13 40 13 40 3 43 3 43 9 39 9 39 10 40 10 40 18 37 38 18 37 38 19 41 42 19 41 42 19 41 42 20 21 20 21 20 21 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 74.7963 -159.95 -40.9456 114.821 -5.8215 -124.9819 -64.0811 175.2765 56.1161 -179.4187 0.8952 -0.3431 -180.0292 179.3448 1.9224 0.2514 -177.1709 -0.0496 177.2909 -0.1772 179.0356 71.2566 -50.1826 -170.1486 -167.5689 70.9918 -48.9741 -48.4895 -169.9287 70.1053 62.8189 -177.3719 -58.8936 -58.6995 61.1097 179.588 -178.1324 -58.3231 60.1551 -53.1891 -174.6552 66.1995 67.7096 -53.7565 -172.9018 -173.0603 65.4736 -53.6717 -31.24 149.2223 91.9921 -87.5456 -150.476 29.9863 -178.0105 2.9474 1.5355 -177.5065 177.0814 -3.8298 -2.4661 176.6227 0.9062 179.8026 179.9383 -1.1653 0.9795 -179.7045 -178.1141 1.2019 0.3291 -178.8152 179.9798 0.8355 -2.3783 178.7248 175.791 -3.106 1.4383 -177.8791 -176.7483 3.9342 -83.5798 38.1486 156.0125 94.5422 -143.7294 -25.8655 73.5963 -49.6774 -165.1048 -49.4582 -172.732 71.8406 -165.0336 71.6926 -43.7348 -90.4996 87.3204 31.533 -150.647 149.3223 -32.8577 177.1223 -1.5472 -0.7353 -179.4048 -177.6105 2.6002 0.2789 -179.5104 0.6755 -178.2985 179.3488 0.3748 0.2395 -179.717 -179.9719 0.0716 -0.1425 -179.9894 178.8253 -1.0216 -0.3093 179.5374 179.6471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:6,7,24,22,23,20,21,18,16,14,15,9,10,17,11,12,19,13,8,5,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ONN2CCCCC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s4;s5;s8;s8;s2;s2s3;;s9s13;s10s13;s13;s3s11;s16;s18;s19;s19;s20;s21;s22s23;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s1;s16;s16;s14;s15;s18;s18;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909930 0.000000 4.170463 2.171813 0.000000 2.472644 1.494785 3.607878 0.000000 1.431394 2.517945 4.375336 1.574812 0.000000 3.834094 2.547697 4.656885 1.554298 2.573751 0.000000 2.975445 2.478829 4.130511 1.557136 2.557754 2.456850 0.000000 2.393096 3.136484 4.825357 2.618270 1.519484 3.118802 3.950191 0.000000 2.766765 3.316346 4.434375 3.401403 2.500439 4.103618 4.769011 1.381071 0.000000 3.590271 4.196483 6.033888 3.441805 2.499804 3.346092 4.722129 1.381158 2.416092 0.000000 3.930031 1.336056 2.266569 2.506322 3.387272 2.957674 3.690424 3.452419 3.349704 4.343160 0.000000 3.114858 1.336957 1.314583 2.506339 3.308538 3.767561 2.874636 4.075752 4.004505 5.294584 2.203846 0.000000 4.923041 5.293462 6.529995 5.160501 4.281094 5.214132 6.625463 2.761610 2.415812 2.416040 4.955455 6.223932 0.000000 4.118944 4.488133 5.422321 4.638868 3.782155 5.061576 6.082368 2.391818 1.394902 2.789911 4.190971 5.212739 1.394716 0.000000 4.711684 5.172548 6.793017 4.668539 3.781666 4.469472 6.045652 2.391759 2.789725 1.394902 5.020603 6.258484 1.394925 2.416023 0.000000 6.369721 6.647256 7.709780 6.607182 5.772440 6.554560 8.094455 4.252956 3.781596 3.781794 6.142328 7.551909 1.491347 2.499798 2.499994 0.000000 4.558665 2.122249 1.372384 3.581364 4.392110 4.255818 4.495721 4.491966 4.057723 5.525091 1.375140 2.128561 5.798333 4.818267 6.105471 6.872255 0.000000 7.285873 6.962192 7.906890 7.081885 6.554282 6.819955 8.625416 5.080661 4.602687 4.602656 6.192230 7.921674 2.544622 3.373115 3.373025 1.541690 6.864062 0.000000 7.169153 6.436388 7.025186 6.867833 6.550595 6.739382 8.421296 5.182473 4.445824 5.065462 5.487486 7.265330 3.083821 3.311115 4.105688 2.547068 5.917062 1.509223 0.000000 6.592476 5.386427 5.977325 5.923119 5.884851 5.731313 7.455418 4.692615 4.062847 4.719665 4.314842 6.254346 3.305686 3.296069 4.078276 3.359203 4.768353 2.500088 1.386140 0.000000 7.981338 7.306475 7.550402 7.902589 7.552162 7.930757 9.434375 6.207031 5.257030 6.242135 6.331168 7.960128 4.088835 4.072037 5.282882 3.359651 6.501863 2.500273 1.386138 2.416055 0.000000 6.916947 5.333486 5.431772 6.186028 6.366321 6.146703 7.636088 5.378693 4.597742 5.688138 4.117621 5.987283 4.435964 4.052909 5.257516 4.585801 4.182716 3.781851 2.400650 1.394831 2.789756 0.000000 8.251235 7.267359 7.126107 8.101359 7.932946 8.235814 9.577624 6.740586 5.680459 7.003064 6.198258 7.751865 5.046637 4.705617 6.238394 4.586173 6.085204 3.782045 2.400691 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5.509178 8.022673 7.942119 8.577570 9.217679 6.885690 5.726723 7.302703 6.210212 6.410024 5.466341 4.922226 6.677953 5.177147 5.345658 4.374601 2.853456 2.450982 2.449829 1.413869 1.414852 0.000000 2.126215 3.444605 5.451647 2.167309 1.112101 2.633196 2.825702 2.162395 3.412569 2.680663 4.490436 4.243419 4.878284 4.584676 4.075975 6.375695 5.559301 7.194280 7.571713 7.033646 8.750146 7.778108 9.367297 8.928255 0.000000 4.219550 2.793261 4.862280 2.208552 2.803056 1.102369 3.500686 2.863113 3.951354 2.693967 2.846072 4.156468 4.573693 4.677717 3.671230 5.824057 4.209875 6.033389 6.449475 5.765030 7.826128 6.653735 8.507919 7.994724 2.943673 0.000000 4.065029 3.443028 5.716160 2.178300 2.785994 1.104613 2.733317 3.584467 4.875140 3.595138 4.000835 4.711878 5.885748 5.872337 4.861474 7.249262 5.350220 7.667984 8.105782 7.416352 9.448853 8.218028 10.097045 9.544039 2.399634 1.785757 0.000000 4.688821 2.742136 4.782322 2.192499 3.530637 1.103994 2.765803 4.174503 5.156868 4.371438 2.846027 4.067304 6.217059 6.088192 5.431602 7.482881 4.171485 7.557051 7.761975 6.846981 9.111465 7.488693 9.609106 8.880860 3.668466 1.795156 1.782720 0.000000 2.630156 2.698253 4.019481 2.214034 2.890156 3.495763 1.102619 4.237219 4.756259 5.348801 4.002919 2.766231 6.955997 6.132339 6.601074 8.425779 4.605266 8.878156 8.715246 7.712589 9.787460 7.919844 9.960614 9.090540 3.338939 4.377558 3.781936 3.753659 0.000000 3.083600 3.442468 5.365537 2.199807 2.755175 2.812173 1.106784 4.234336 5.211848 4.971204 4.607721 4.101954 7.057353 6.545203 6.356373 8.556682 5.600722 9.111481 9.241683 8.385043 10.436638 8.857124 10.828047 10.098788 2.573304 3.815083 2.568824 3.187528 1.796768 0.000000 3.943873 2.773826 4.446533 2.190376 3.530694 2.705190 1.103414 4.780688 5.549617 5.563098 3.658713 3.433322 7.380986 6.810698 6.817431 8.801974 4.536695 9.058758 9.001791 7.947938 10.206928 8.265042 10.463593 9.566723 3.772519 3.746577 2.995938 2.488760 1.778784 1.787881 0.000000 2.446470 3.178726 3.488904 3.561004 2.752203 4.693301 4.560467 2.170466 1.092871 3.425846 3.912407 2.876811 3.453016 2.175659 3.908175 4.738413 4.049243 5.406406 5.127400 4.498127 5.960375 4.829523 6.223956 5.711511 3.737339 4.560984 5.305732 5.465019 4.337025 5.130880 5.393223 0.000000 4.057724 4.331139 6.222370 3.504603 2.761315 3.076618 4.759191 2.182896 3.434954 1.097631 4.716187 5.379341 3.451173 3.908743 2.173218 4.725005 5.862529 5.513238 6.298217 6.090848 7.566041 7.190898 8.483020 8.320243 2.470907 2.461689 2.999145 4.090836 5.443542 4.703272 5.436920 4.337303 0.000000 5.012331 2.192586 3.362850 2.918432 3.998492 2.614472 4.058678 3.916653 4.312554 4.195048 1.084543 3.282708 5.085462 4.881134 4.763817 6.117943 2.260209 5.826675 5.748414 4.678666 7.054738 5.235385 7.440807 6.647633 4.648173 2.333731 3.693928 2.412058 4.635032 4.869702 3.952510 4.630749 4.454129 0.000000 2.611794 2.184834 2.165559 2.879756 3.179649 4.349534 3.030322 3.793732 3.559983 5.137093 3.283188 1.085637 5.897654 4.767483 6.032681 7.215338 3.241368 7.542774 7.058883 5.987738 7.945475 5.932540 7.913384 6.972156 4.168127 4.782630 5.046700 4.691231 2.374424 3.927191 3.573331 2.792502 5.687639 4.278025 0.000000 0.989589 3.615939 4.967813 2.818095 2.026949 4.102111 2.647813 3.257608 3.769784 4.408183 4.990639 3.653760 5.970086 5.147425 5.637063 7.466009 5.633831 8.291659 8.304868 7.603280 9.287961 7.981385 9.609623 9.001806 2.285669 4.667753 4.128060 4.871615 2.302604 2.598997 3.731142 3.409565 4.582737 5.580201 3.007113 0.000000 6.816544 6.941362 7.144909 7.277984 6.409526 7.531757 8.713577 4.907126 4.141136 4.591158 6.803516 7.132581 2.172712 2.755721 3.395258 1.106490 6.929610 2.187635 2.745134 3.741205 3.119360 4.741996 4.272479 4.967145 6.935861 6.700492 8.058230 8.316603 8.867437 9.132635 9.425103 4.856119 5.524217 6.908482 7.474203 7.763452 0.000000 7.106578 7.090665 7.757966 7.187869 6.373380 7.088206 8.684434 4.876812 4.607857 4.066884 6.877423 7.611045 2.159366 3.433328 2.666024 1.107270 7.306133 2.182753 3.500133 4.442328 4.246595 5.720022 5.571741 6.200521 6.677382 6.132700 7.481034 7.873527 9.049041 8.981728 9.344198 5.565332 4.750377 6.717534 8.049352 7.992451 1.780991 0.000000 4.802070 4.962462 4.868015 5.511215 4.721792 6.202001 6.792205 3.440741 2.168822 3.907139 5.071177 4.825597 2.177118 1.095407 3.427282 2.772093 5.004642 3.428181 3.085114 3.041112 3.695639 3.613218 4.187818 4.152482 5.534533 5.646092 6.866487 6.953682 6.731226 7.355629 7.525436 2.498369 5.003964 5.529679 5.051838 5.781381 2.580982 3.778586 0.000000 5.793012 5.752039 7.071290 5.462085 4.724030 5.071498 6.916270 3.447076 3.912614 2.174842 5.690774 6.615661 2.178127 3.429163 1.097270 2.753765 6.536432 3.583961 4.773009 5.092963 5.940574 6.421227 7.116369 7.325858 4.771851 4.118287 5.277079 5.912837 7.483425 7.056460 7.541758 5.005246 2.493843 5.355304 7.067268 6.544423 3.697494 2.434740 4.338221 0.000000 7.218583 6.089013 6.486509 6.565246 6.316133 6.316992 8.110065 4.947315 4.656911 4.332765 5.404232 6.671394 2.740190 3.653971 3.217102 2.188625 5.685615 1.106458 2.173466 2.727523 3.417853 4.121682 4.608195 4.892933 6.840208 5.302347 6.994071 6.800402 8.533682 8.645108 8.510493 5.518364 5.029330 5.104940 7.402356 8.136154 3.087785 2.573417 3.952145 3.214789 0.000000 8.390550 7.608302 7.754711 8.108156 7.659365 7.984671 9.644153 6.189975 5.666188 5.600211 7.001465 8.011284 3.492230 4.388221 4.293948 2.178385 7.104961 1.107362 2.160331 3.414986 2.687710 4.593700 4.080133 4.862904 8.182457 6.985261 8.618229 8.532085 9.974841 10.160436 10.125110 6.461370 6.356406 6.812984 8.644805 9.342564 2.568593 2.377917 4.350983 4.185912 1.780898 0.000000 6.047349 3.302441 2.178359 4.731171 5.612265 5.128011 5.595116 5.365411 4.993196 6.016959 2.237802 3.219787 5.938881 5.310813 6.267420 6.677102 1.088203 6.069758 5.291020 3.889822 6.232123 3.646427 6.088171 4.927272 6.573070 4.958980 6.230308 4.928237 5.657111 6.639196 5.479455 4.882641 6.640292 2.779690 4.236433 6.712997 7.162886 7.569840 5.424059 7.023111 5.673126 7.018590 0.000000 6.043269 4.348429 4.131995 5.303357 5.385276 5.462533 6.716976 4.296499 3.684569 4.414368 3.539004 4.614304 3.247177 3.117981 3.937568 3.537930 3.376296 2.780056 2.181330 1.096423 3.435260 2.173117 3.918212 3.439644 6.229233 4.721828 6.403230 5.784810 6.940717 7.498446 7.023866 4.150665 5.275786 3.625842 5.439198 6.965752 4.081318 4.437907 3.204449 4.547245 2.538239 3.756119 3.292529 0.000000 8.982582 8.345624 7.847851 9.110847 8.616448 9.355616 10.546344 7.189292 6.218930 7.032819 7.809419 8.334851 4.635507 4.881592 5.875547 3.457375 7.490362 2.745411 2.179363 3.434071 1.097884 3.917305 2.176721 3.442283 9.338086 8.498566 10.105960 9.893294 10.631886 11.188023 11.068815 6.679784 7.986000 7.926002 8.851621 9.971132 3.015533 4.081470 4.268626 6.110553 3.734442 2.478189 7.287211 4.344965 0.000000 6.806050 5.001240 3.547049 6.340121 6.597155 6.902215 7.435374 5.816822 4.863785 6.401123 4.260324 4.598234 5.234488 4.534355 6.139870 5.482820 3.241315 4.739701 3.451589 2.174761 3.914879 1.095643 3.439641 2.181278 7.630306 6.462866 7.944052 7.050396 7.339551 8.400360 7.642333 4.758465 7.320121 4.785907 5.329386 7.672673 5.620986 6.524598 4.116674 6.901761 4.825925 5.545593 2.762414 2.493264 5.012756 0.000000 9.530537 8.714617 7.564483 9.763967 9.437818 10.274346 11.031237 8.205648 6.999947 8.438694 8.169030 8.337426 6.208125 5.905618 7.545986 5.445356 7.435880 4.727013 3.455810 3.918148 2.178186 3.438969 1.096297 2.180800 10.342469 9.586701 11.158769 10.691997 10.910540 11.826149 11.482677 7.091267 9.476979 8.525486 8.798186 10.495352 4.918971 6.301140 5.008645 8.032195 5.554671 4.778384 7.065135 5.014501 2.503363 4.348764 0.000000 8.584137 7.324721 5.717325 8.601394 8.589635 9.257876 9.682506 7.648009 6.445848 8.191022 6.733848 6.733384 6.450492 5.771850 7.659482 6.231534 5.699853 5.470320 3.949316 3.444633 3.444288 2.181453 2.183125 1.095872 9.621432 8.762570 10.252645 9.503354 9.458397 10.611666 9.991024 6.271083 9.212072 7.265093 7.239588 9.482119 5.963257 7.267666 4.949939 8.356584 5.970907 5.939112 5.212269 4.343919 4.348516 2.516322 2.515870 0.000000 0.3968088 0.1623917 0.1325971 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= 277 278 278 279 279 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 18528 NPrTT= 94104 LenC2= 16335 LenP2D= 51266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.99D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 279 279 279 279 279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -997.534628935323 -997.658752883980 -0.124123948657 -997.914668772380 -0.255915888400 -997.937193035592 -0.022524263211 -997.968316141064 -0.031123105473 -997.970190985579 -0.001874844514 -997.970239007674 -0.000048022095 -997.970261822380 -0.000022814706 -997.970413640002 -0.000151817622 -997.970421675010 -0.000008035008 -997.970420621885 0.000001053125 -997.970422046427 -0.000001424542 -997.970422088235 -0.000000041808 -997.970422088877 -0.000000000642 -997.970422088990 -0.000000000114 -997.970422089071 -0.000000000080 -997.970422089 16 9.945812867949e+02 -6.432921302090e+03 2.384513891484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. 4.47137293e-01 -1.87985224e+00 1.22752794e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 7 6 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 1 -0.008256842 0.010938705 -0.022148505 0.039201535 -0.089462836 0.031426179 -0.005811103 0.039335072 -0.019525995 0.015348391 -0.007738577 0.010146993 -0.004744198 -0.008083198 0.009312814 -0.009227727 0.008624820 -0.005135876 -0.001211599 -0.001833360 -0.003765616 0.042368352 0.012907729 0.000328471 -0.014482481 0.013246095 -0.013157216 -0.007414437 -0.012526921 0.011453184 -0.038294224 0.017275069 0.016423030 0.032299141 0.004604575 -0.028373688 -0.013440824 -0.003791906 -0.001316107 0.002886952 0.006360773 -0.008060271 0.002421711 -0.006422048 0.008740414 -0.009501844 -0.008644241 -0.004423683 -0.030232936 0.030847983 0.003467121 -0.004393382 0.000807287 0.004448768 -0.003950321 -0.033768059 0.008457806 0.011325410 0.010560889 0.007831775 -0.009561591 0.007471252 -0.010192122 0.009224900 0.006416246 0.005268941 -0.008604241 0.005793684 -0.008671970 0.001148761 0.013714950 -0.002025345 0.003336638 -0.005554260 0.014363538 -0.006403217 -0.001879351 -0.000475882 0.002854259 -0.004523015 -0.001811300 0.003549423 0.004309887 0.001895831 0.002348877 0.003127020 -0.006811132 -0.000399936 -0.005460499 0.002959482 -0.000382717 0.003687042 0.001972445 0.006775425 0.001828546 -0.002037840 0.006057789 -0.003544564 0.002841650 0.000140510 -0.002110070 0.001102377 0.001331051 -0.002543518 0.000560724 0.015661371 -0.000741923 -0.006104468 -0.003770648 0.003599929 -0.004189330 -0.001989088 -0.006162052 0.003019736 -0.005500376 0.002045597 -0.002159122 -0.004639998 -0.004895936 0.002661820 0.004398817 -0.002919667 0.004337834 -0.005853055 -0.003006932 -0.001946044 -0.003770814 0.004397745 -0.000007623 0.002854699 -0.005392711 0.003153911 -0.004737122 -0.005378312 -0.001582894 0.005143523 0.004188988 0.002712258 -0.004529830 0.003607567 -0.003854513 0.000427016 0.006686505 -0.001110560 0.089462836 0.013694945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.001297096928 -998.001314592507 -0.000017495579 -998.001314064898 0.000000527609 -998.001314771727 -0.000000706829 -998.001314777622 -0.000000005894 -998.001314782173 -0.000000004552 -998.001314782500 -0.000000000327 -998.001314782491 0.000000000009 -998.001314782498 -0.000000000007 -998.001314782 9 9.928671316888e+02 -6.379992110517e+03 2.359311114159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776161 -14.050006 -13.973325 -9.975934 -9.972827 -9.934438 -9.921406 -9.912264 -9.909607 -9.908880 -9.908369 -9.905908 -9.903822 -9.903476 -9.901784 -9.899001 -9.897938 -9.896316 -9.895513 -9.894988 -9.894421 -9.894015 -9.892408 -9.890552 -0.947273 -0.923824 -0.812088 -0.778637 -0.765961 -0.734170 -0.717999 -0.687730 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1.821286 2.350287 2.062935 2.371437 2.487050 2.268006 2.140698 1.875635 1.942479 1.951359 2.092899 2.055911 2.211911 2.164393 2.439130 2.347107 2.210299 2.328034 2.419386 2.395920 2.493540 2.796351 2.276961 2.488163 2.242348 2.084056 1.995270 2.066947 1.970313 2.263034 2.447665 2.244741 2.241953 2.500376 2.313905 2.443574 2.433747 2.426387 2.644517 2.558842 2.629535 2.766694 2.539300 2.807417 2.958476 3.001085 2.859445 2.943854 2.981539 2.951855 2.909130 2.822167 2.996082 3.023470 2.863524 2.925745 2.827924 2.848514 2.952891 3.037656 2.882453 2.856975 2.924997 2.730280 2.752699 2.662732 2.712368 2.808588 2.789868 2.791846 2.781686 2.747311 2.794466 2.735786 2.809947 2.749857 2.760651 3.050695 2.770501 2.877181 2.779262 2.898626 3.106845 2.906620 3.758393 3.003220 3.016053 3.711821 4.892380 57.410585 57.407869 57.399680 57.410430 57.408948 57.411608 57.408515 57.406113 57.408836 57.403141 57.389657 57.386267 57.403135 57.394639 57.373663 57.396505 57.397058 57.392389 57.400755 57.382279 57.384864 80.071621 80.069269 105.847655 9.928671316888D+02 PT16475.400S 2017-05-18T07:40:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N C 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 H -0.427989 -0.074537 -0.073047 0.257751 -0.273121 -0.759989 -0.752047 0.501522 -0.361505 -0.460028 -0.164970 -0.242441 0.524071 -0.410168 -0.468075 -0.595196 -0.401257 -0.580774 0.516573 -0.404514 -0.446572 -0.199324 -0.232161 -0.258031 0.212424 0.245769 0.220875 0.240842 0.209923 0.228955 0.257035 0.280941 0.235531 0.255663 0.253522 0.343477 0.226015 0.221029 0.259405 0.241431 0.219505 0.221489 0.245819 0.243226 0.243156 0.217056 0.228833 0.233910 0.00000 -9.93444 -9.92141 -9.91226 -9.90961 -9.90888 -9.90837 -9.90591 -9.90382 -9.90348 -9.90178 -9.89900 -9.89794 -9.89632 -9.89551 -9.89499 -9.89442 -9.89402 -9.89241 -9.89055 -0.94727 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13235 0.85944 0.94332 0.93235 1.05940 1.31326 1.06404 0.29035 0.50593 0.35335 1.15927 0.83097 0.83467 0.70690 1.05658 1.00618 1.00702 0.26795 0.18091 0.10440 1.15986 0.83028 0.89127 0.77931 0.88785 1.03044 0.97536 0.17303 0.25190 0.12698 1.17447 0.81399 0.73927 0.45977 0.84315 0.78427 0.89508 -0.01591 0.00453 -0.00871 1.17447 0.81390 0.73459 0.67607 0.91169 0.89636 0.72891 0.16111 0.16963 0.02189 1.17421 0.81426 0.72117 0.73317 0.93876 0.91676 0.86670 0.23970 0.23204 0.14846 1.17424 0.81426 0.72354 0.71264 0.85591 0.92270 0.93331 0.13121 0.20435 0.27351 1.17435 0.81394 0.75247 0.40534 0.88439 0.86087 0.85308 -0.19055 -0.06564 0.03025 1.17438 0.81394 0.75292 0.57070 0.92218 0.84819 0.84354 0.01703 0.19659 0.20406 1.17437 0.81401 0.74868 0.55434 0.92639 0.85403 0.83752 0.13223 0.18227 0.21883 1.17434 0.81428 0.76078 0.42726 0.82673 0.89638 0.88708 0.15527 0.07724 0.15285 1.17437 0.81423 0.77664 0.42119 0.87608 0.81813 0.89065 0.17671 0.13507 0.12529 1.17442 0.81397 0.75663 0.40372 0.90379 0.84074 0.82999 -0.15793 -0.04138 -0.02257 1.17439 0.81395 0.75211 0.56326 0.92952 0.84152 0.84153 0.11132 0.16900 0.20002 1.17438 0.81401 0.74866 0.56405 0.91709 0.85802 0.83872 0.09526 0.21583 0.22072 1.17428 0.81415 0.72256 0.69459 0.86825 0.89428 0.90361 0.11721 0.18431 0.20088 1.17436 0.81424 0.75782 0.51294 0.87351 0.89676 0.83636 0.20684 0.17896 0.10538 1.17429 0.81416 0.72288 0.69627 0.91954 0.85938 0.88511 0.23123 0.09018 0.17719 1.17442 0.81398 0.75673 0.39348 0.88493 0.88722 0.80206 -0.14940 -0.11969 0.07081 1.17440 0.81397 0.75378 0.55146 0.89547 0.89880 0.81435 0.16646 0.05782 0.25166 1.17440 0.81405 0.75076 0.55555 0.89334 0.90591 0.81123 0.17795 0.14266 0.19530 1.17442 0.81411 0.75639 0.52825 0.89861 0.90517 0.79920 0.09965 0.09279 0.15583 1.17442 0.81415 0.75546 0.51838 0.89621 0.89634 0.81008 0.13102 0.01286 0.21665 1.17442 0.81416 0.75403 0.53859 0.87965 0.91412 0.80941 0.02777 0.14919 0.19316 0.51654 0.27574 0.51082 0.22537 0.51003 0.26738 0.50956 0.25310 0.51096 0.24988 0.51005 0.27669 0.50889 0.24557 0.51286 0.22199 0.51776 0.25495 0.51421 0.22269 0.51222 0.20881 0.48855 0.15892 0.51255 0.26179 0.51434 0.27599 0.51500 0.23019 0.51680 0.25264 0.51301 0.26795 0.51377 0.27251 0.51455 0.24487 0.51485 0.23784 0.51677 0.25453 0.51529 0.24496 0.51652 0.26261 0.51598 0.25687 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N C 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 H -0.453791 -0.154851 -0.106272 0.310095 -0.288620 -0.785225 -0.745678 0.481496 -0.343536 -0.442663 -0.172222 -0.208350 0.498632 -0.396632 -0.446759 -0.574118 -0.357179 -0.570235 0.485459 -0.378170 -0.421147 -0.224419 -0.225579 -0.254511 0.207720 0.263812 0.222592 0.237341 0.239164 0.213266 0.245539 0.265146 0.227292 0.263103 0.278970 0.352530 0.225653 0.209664 0.254810 0.230551 0.219042 0.213726 0.240576 0.247310 0.228697 0.239751 0.220872 0.227148 0.00000 1.13956409e+00 -1.76663879e+00 9.37242326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8965 -4.4903 2.3822 5.8505 -115.1575 -149.2641 -141.0425 -8.0846 5.2282 -4.5586 19.9972 -14.1094 -5.8878 -8.0846 5.2282 -4.5586 88.1686 -24.1168 -11.3796 -27.3718 -54.3893 -43.8512 12.5832 7.5246 9.4765 12.4777 -6930.6817 -2986.2702 -978.3430 243.4900 -220.7607 177.9346 -22.4693 -271.7669 19.1616 -1720.9768 -1384.4558 -656.2475 -62.1531 -50.9248 107.9686 0 -998.0013148 3.068E-9 1.544E-5 14.8674207,-10.4899827,-4.3774381,-6.0107252,3.887024,-3.3891976 C01 [X(C21H24N2O1)] 1.1395641 -1.7666388 0.9372423 @ -0.000007943 -0.000036987 0.000004231 -0.000023874 -0.000072097 -0.000029203 0.000014928 -0.000003165 0.000008376 0.000030354 -0.000001013 0.000021193 -0.000003295 0.000025079 -0.000032845 0.000005035 0.000008551 0.000016233 -0.000004122 0.000003006 0.000001082 0.000015593 0.000011314 -0.000002645 -0.000027859 0.000000784 -0.000018983 -0.000033958 -0.000012030 0.000013986 0.000005092 0.000056139 0.000013150 0.000006120 0.000046175 0.000003452 -0.000028987 0.000006819 -0.000024583 0.000011253 -0.000012452 0.000009990 0.000031854 -0.000008214 -0.000000274 0.000045418 -0.000003496 0.000016572 -0.000016823 -0.000012638 -0.000007797 -0.000014853 0.000023870 -0.000020118 0.000004085 -0.000044845 0.000023048 -0.000003480 0.000007969 -0.000008480 0.000004316 0.000008929 0.000003599 -0.000005549 -0.000011461 0.000011395 -0.000001035 0.000000154 0.000005125 -0.000004062 0.000002847 0.000003075 0.000000985 -0.000010695 -0.000019908 0.000009525 0.000005576 -0.000006041 0.000004392 -0.000003612 -0.000003839 0.000002688 -0.000000728 -0.000011346 -0.000001603 0.000013613 0.000004811 -0.000002403 0.000005150 -0.000006034 0.000001473 0.000002642 -0.000005613 0.000011157 0.000000956 0.000009705 0.000006819 0.000002684 -0.000009474 0.000007017 0.000000969 -0.000005990 -0.000011965 0.000007866 -0.000005209 -0.000000428 0.000026348 0.000002925 -0.000000789 0.000008300 0.000001541 0.000000402 0.000000771 0.000008448 -0.000004061 0.000005417 0.000005214 -0.000000992 0.000003661 0.000000130 0.000002446 -0.000004196 0.000001608 -0.000003022 -0.000017070 -0.000002629 -0.000006854 -0.000005562 0.000008980 0.000003914 -0.000000157 0.000000387 -0.000003785 -0.000008042 0.000005279 -0.000005969 -0.000003432 -0.000001020 -0.000005279 -0.000008948 0.000009200 -0.000001874 -0.000004747 0.000009296 296.2374999999998 AuxInfo=1/0/N:6,7,24,22,23,20,21,18,16,14,15,9,10,17,11,12,19,13,8,5,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ONN2CCCCC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s4;s5;s8;s8;s2;s2s3;;s9s13;s10s13;s13;s3s11;s16;s18;s19;s19;s20;s21;s22s23;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s1;s16;s16;s14;s15;s18;s18;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000052772 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:6,7,24,22,23,20,21,18,16,14,15,9,10,17,11,12,19,13,8,5,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ONN2CCCCC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s4;s5;s8;s8;s2;s2s3;;s9s13;s10s13;s13;s3s11;s16;s18;s19;s19;s20;s21;s22s23;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s1;s16;s16;s14;s15;s18;s18;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6035.inp" -scrdir="/scratch/" chk=000052772-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 000052772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 14 14 12 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000070 0.086470 0.024981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.957018e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2029.8125781740 288 672 288 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:6,7,24,22,23,20,21,18,16,14,15,9,10,17,11,12,19,13,8,5,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ONN2CCCCC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s4;s5;s8;s8;s2;s2s3;;s9s13;s10s13;s13;s3s11;s16;s18;s19;s19;s20;s21;s22s23;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s1;s16;s16;s14;s15;s18;s18;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.095798 0.000000 4.373691 2.277702 0.000000 2.523684 1.493877 3.713414 0.000000 1.473897 2.537306 4.393267 1.591679 0.000000 3.850222 2.489674 4.725883 1.544707 2.555649 0.000000 2.879409 2.475534 4.304634 1.552160 2.566845 2.519481 0.000000 2.414919 2.982093 4.473647 2.611902 1.520648 3.182597 3.939519 0.000000 2.786473 3.279843 4.003688 3.478638 2.554446 4.299675 4.731030 1.416155 0.000000 3.689362 3.941294 5.554334 3.434953 2.550788 3.368270 4.829969 1.416672 2.436578 0.000000 4.395519 1.405588 2.300654 2.601643 3.650773 2.902729 3.660115 3.662080 3.824079 4.292417 0.000000 3.127730 1.398717 1.348625 2.578819 3.210503 3.841657 3.084609 3.610442 3.415265 4.815325 2.244225 0.000000 5.044646 5.059361 5.771533 5.210056 4.384105 5.385152 6.678892 2.864126 2.464676 2.463871 5.040356 5.505887 0.000000 4.170230 4.359638 4.756976 4.701924 3.850261 5.270911 6.058389 2.453540 1.409573 2.811795 4.535928 4.494604 1.419436 0.000000 4.825007 4.868780 6.108987 4.666403 3.850889 4.538494 6.134112 2.457361 2.815453 1.412327 4.924546 5.625080 1.418582 2.432059 0.000000 6.529660 6.381082 6.821603 6.656658 5.901675 6.728258 8.150612 4.382814 3.862136 3.855332 6.151024 6.767274 1.520270 2.564934 2.552704 0.000000 4.992608 2.238424 1.404563 3.698990 4.584795 4.265245 4.557958 4.481114 4.208322 5.263851 1.395236 2.185577 5.484025 4.763720 5.703935 6.433554 0.000000 7.335699 6.515953 6.692087 7.040955 6.615601 6.994590 8.568763 5.163824 4.615267 4.685765 5.953630 6.909882 2.582975 3.386535 3.471607 1.572335 6.075812 0.000000 7.324183 6.293161 5.953345 7.102580 6.805551 7.289856 8.555249 5.450037 4.598599 5.352709 5.667462 6.416167 3.246019 3.426564 4.374816 2.589444 5.440648 1.521938 0.000000 6.647914 5.210394 4.651561 6.212000 6.156719 6.491207 7.593072 4.989308 4.132314 5.149266 4.485911 5.256127 3.517146 3.309924 4.501371 3.456145 4.093096 2.567227 1.419353 0.000000 8.299560 7.455068 6.823801 8.326894 7.951571 8.630637 9.730529 6.594453 5.576773 6.580729 6.877641 7.389010 4.299817 4.338915 5.560513 3.409112 6.466680 2.549807 1.420183 2.438061 0.000000 7.055172 5.532582 4.369224 6.740763 6.793665 7.226731 7.963994 5.798819 4.775959 6.221787 4.827516 5.248637 4.684230 4.137510 5.732175 4.680396 4.029690 3.866398 2.464558 1.413703 2.819430 0.000000 8.638794 7.691443 6.642502 8.736352 8.462876 9.203208 10.031041 7.234356 6.077890 7.456556 7.111465 7.392312 5.303007 5.006954 6.602006 4.649214 6.433085 3.855481 2.466153 2.821879 1.413179 2.443878 0.000000 8.065451 6.830593 5.509179 8.022673 7.942119 8.577571 9.217679 6.885691 5.726724 7.302703 6.210212 6.410025 5.466342 4.922226 6.677953 5.177147 5.345658 4.374601 2.853456 2.450982 2.449829 1.413870 1.414852 0.000000 2.126215 3.444604 5.451646 2.167308 1.112101 2.633195 2.825701 2.162394 3.412569 2.680663 4.490435 4.243418 4.878284 4.584676 4.075975 6.375696 5.559300 7.194280 7.571714 7.033646 8.750147 7.778108 9.367297 8.928255 0.000000 4.219549 2.793262 4.862279 2.208552 2.803055 1.102369 3.500686 2.863112 3.951354 2.693967 2.846072 4.156467 4.573693 4.677717 3.671230 5.824057 4.209875 6.033389 6.449475 5.765030 7.826128 6.653735 8.507919 7.994725 2.943672 0.000000 4.065030 3.443029 5.716160 2.178301 2.785994 1.104613 2.733317 3.584467 4.875140 3.595138 4.000835 4.711878 5.885748 5.872337 4.861474 7.249263 5.350220 7.667984 8.105782 7.416352 9.448854 8.218029 10.097044 9.544039 2.399634 1.785756 0.000000 4.688821 2.742137 4.782321 2.192500 3.530637 1.103995 2.765803 4.174504 5.156869 4.371439 2.846027 4.067304 6.217060 6.088192 5.431602 7.482882 4.171485 7.557051 7.761976 6.846981 9.111466 7.488694 9.609106 8.880860 3.668467 1.795157 1.782721 0.000000 2.630156 2.698253 4.019480 2.214034 2.890155 3.495763 1.102620 4.237219 4.756259 5.348802 4.002918 2.766231 6.955997 6.132339 6.601074 8.425780 4.605267 8.878156 8.715247 7.712589 9.787460 7.919844 9.960614 9.090541 3.338938 4.377558 3.781936 3.753659 0.000000 3.083600 3.442469 5.365537 2.199807 2.755175 2.812174 1.106784 4.234337 5.211849 4.971205 4.607721 4.101954 7.057354 6.545203 6.356373 8.556683 5.600723 9.111482 9.241684 8.385043 10.436639 8.857125 10.828047 10.098789 2.573304 3.815083 2.568825 3.187528 1.796768 0.000000 3.943873 2.773826 4.446533 2.190377 3.530694 2.705190 1.103414 4.780688 5.549618 5.563099 3.658713 3.433322 7.380987 6.810698 6.817430 8.801975 4.536696 9.058758 9.001791 7.947938 10.206929 8.265042 10.463593 9.566724 3.772519 3.746577 2.995939 2.488760 1.778784 1.787881 0.000000 2.446470 3.178726 3.488903 3.561003 2.752203 4.693301 4.560467 2.170466 1.092871 3.425846 3.912407 2.876811 3.453016 2.175659 3.908175 4.738414 4.049242 5.406407 5.127400 4.498127 5.960376 4.829524 6.223956 5.711512 3.737340 4.560984 5.305732 5.465020 4.337025 5.130880 5.393223 0.000000 4.057724 4.331139 6.222370 3.504603 2.761315 3.076618 4.759190 2.182896 3.434954 1.097631 4.716186 5.379341 3.451174 3.908743 2.173217 4.725006 5.862528 5.513238 6.298217 6.090848 7.566042 7.190898 8.483020 8.320243 2.470907 2.461688 2.999145 4.090837 5.443542 4.703272 5.436920 4.337303 0.000000 5.012331 2.192586 3.362850 2.918432 3.998491 2.614472 4.058678 3.916653 4.312555 4.195048 1.084543 3.282708 5.085463 4.881134 4.763816 6.117943 2.260209 5.826675 5.748415 4.678666 7.054739 5.235385 7.440807 6.647634 4.648173 2.333732 3.693928 2.412058 4.635032 4.869702 3.952510 4.630750 4.454129 0.000000 2.611794 2.184834 2.165558 2.879756 3.179648 4.349534 3.030322 3.793731 3.559983 5.137093 3.283188 1.085637 5.897654 4.767482 6.032680 7.215338 3.241367 7.542774 7.058883 5.987737 7.945475 5.932540 7.913383 6.972156 4.168126 4.782630 5.046700 4.691231 2.374424 3.927191 3.573331 2.792502 5.687638 4.278025 0.000000 0.989589 3.615938 4.967813 2.818094 2.026949 4.102110 2.647813 3.257608 3.769784 4.408183 4.990639 3.653760 5.970086 5.147425 5.637062 7.466010 5.633831 8.291659 8.304868 7.603280 9.287962 7.981385 9.609623 9.001806 2.285669 4.667753 4.128060 4.871615 2.302604 2.598997 3.731142 3.409565 4.582736 5.580200 3.007113 0.000000 6.816545 6.941363 7.144909 7.277984 6.409527 7.531757 8.713578 4.907126 4.141136 4.591158 6.803516 7.132582 2.172712 2.755722 3.395259 1.106490 6.929610 2.187635 2.745134 3.741205 3.119360 4.741996 4.272478 4.967145 6.935862 6.700492 8.058230 8.316604 8.867437 9.132636 9.425104 4.856120 5.524218 6.908482 7.474204 7.763452 0.000000 7.106578 7.090665 7.757966 7.187868 6.373380 7.088207 8.684434 4.876812 4.607858 4.066884 6.877422 7.611045 2.159366 3.433328 2.666024 1.107270 7.306133 2.182753 3.500133 4.442328 4.246595 5.720021 5.571741 6.200521 6.677382 6.132699 7.481034 7.873528 9.049042 8.981728 9.344198 5.565333 4.750377 6.717534 8.049352 7.992451 1.780991 0.000000 4.802070 4.962461 4.868015 5.511214 4.721792 6.202001 6.792205 3.440741 2.168822 3.907139 5.071176 4.825597 2.177118 1.095407 3.427282 2.772093 5.004642 3.428181 3.085114 3.041112 3.695639 3.613218 4.187818 4.152483 5.534533 5.646092 6.866487 6.953682 6.731227 7.355629 7.525436 2.498369 5.003964 5.529679 5.051838 5.781381 2.580982 3.778586 0.000000 5.793012 5.752039 7.071290 5.462085 4.724030 5.071499 6.916271 3.447077 3.912615 2.174842 5.690774 6.615661 2.178128 3.429163 1.097271 2.753766 6.536432 3.583961 4.773009 5.092964 5.940575 6.421227 7.116368 7.325859 4.771852 4.118287 5.277079 5.912838 7.483425 7.056461 7.541759 5.005247 2.493843 5.355304 7.067268 6.544424 3.697494 2.434739 4.338221 0.000000 7.218583 6.089014 6.486510 6.565246 6.316133 6.316993 8.110066 4.947316 4.656912 4.332766 5.404232 6.671394 2.740190 3.653971 3.217103 2.188624 5.685615 1.106458 2.173466 2.727523 3.417852 4.121682 4.608195 4.892933 6.840208 5.302348 6.994071 6.800403 8.533683 8.645109 8.510493 5.518365 5.029331 5.104941 7.402356 8.136154 3.087785 2.573416 3.952145 3.214789 0.000000 8.390550 7.608301 7.754711 8.108155 7.659365 7.984671 9.644153 6.189975 5.666188 5.600211 7.001465 8.011284 3.492230 4.388221 4.293948 2.178384 7.104960 1.107362 2.160331 3.414987 2.687710 4.593701 4.080133 4.862904 8.182457 6.985261 8.618229 8.532085 9.974841 10.160436 10.125110 6.461370 6.356406 6.812984 8.644805 9.342564 2.568592 2.377916 4.350983 4.185911 1.780897 0.000000 6.047348 3.302440 2.178359 4.731170 5.612264 5.128011 5.595116 5.365411 4.993196 6.016959 2.237802 3.219787 5.938881 5.310813 6.267419 6.677102 1.088203 6.069757 5.291020 3.889821 6.232123 3.646427 6.088171 4.927272 6.573069 4.958980 6.230308 4.928237 5.657110 6.639196 5.479455 4.882640 6.640292 2.779690 4.236433 6.712997 7.162886 7.569840 5.424059 7.023111 5.673126 7.018590 0.000000 6.043269 4.348430 4.131995 5.303357 5.385276 5.462534 6.716977 4.296499 3.684569 4.414369 3.539005 4.614304 3.247178 3.117981 3.937568 3.537929 3.376296 2.780055 2.181331 1.096422 3.435260 2.173117 3.918211 3.439644 6.229233 4.721828 6.403230 5.784810 6.940717 7.498447 7.023867 4.150665 5.275786 3.625843 5.439198 6.965753 4.081317 4.437907 3.204449 4.547245 2.538239 3.756119 3.292530 0.000000 8.982582 8.345624 7.847851 9.110847 8.616448 9.355617 10.546345 7.189292 6.218931 7.032820 7.809419 8.334851 4.635507 4.881592 5.875547 3.457375 7.490362 2.745411 2.179362 3.434071 1.097884 3.917305 2.176720 3.442283 9.338086 8.498566 10.105960 9.893295 10.631886 11.188024 11.068815 6.679785 7.986000 7.926002 8.851621 9.971132 3.015533 4.081470 4.268627 6.110554 3.734442 2.478189 7.287211 4.344964 0.000000 6.806051 5.001240 3.547050 6.340121 6.597156 6.902216 7.435375 5.816823 4.863785 6.401124 4.260324 4.598234 5.234489 4.534355 6.139871 5.482820 3.241314 4.739700 3.451589 2.174761 3.914879 1.095643 3.439641 2.181278 7.630306 6.462866 7.944052 7.050397 7.339551 8.400361 7.642334 4.758465 7.320122 4.785908 5.329387 7.672674 5.620986 6.524598 4.116675 6.901762 4.825925 5.545593 2.762415 2.493265 5.012756 0.000000 9.530537 8.714616 7.564483 9.763966 9.437818 10.274346 11.031237 8.205648 6.999946 8.438693 8.169029 8.337426 6.208124 5.905617 7.545985 5.445355 7.435879 4.727012 3.455810 3.918148 2.178186 3.438968 1.096297 2.180800 10.342468 9.586701 11.158768 10.691997 10.910540 11.826149 11.482677 7.091267 9.476979 8.525486 8.798186 10.495352 4.918970 6.301139 5.008645 8.032194 5.554670 4.778384 7.065135 5.014500 2.503362 4.348763 0.000000 8.584138 7.324721 5.717326 8.601394 8.589635 9.257876 9.682507 7.648010 6.445849 8.191023 6.733849 6.733385 6.450492 5.771851 7.659482 6.231535 5.699853 5.470320 3.949317 3.444633 3.444288 2.181453 2.183125 1.095872 9.621433 8.762570 10.252646 9.503355 9.458398 10.611667 9.991024 6.271084 9.212073 7.265094 7.239588 9.482120 5.963257 7.267667 4.949940 8.356585 5.970907 5.939113 5.212269 4.343919 4.348515 2.516322 2.515870 0.000000 C21H24N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:6,7,24,22,23,20,21,18,16,14,15,9,10,17,11,12,19,13,8,5,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ONN2CCCCC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s4;s5;s8;s8;s2;s2s3;;s9s13;s10s13;s13;s3s11;s16;s18;s19;s19;s20;s21;s22s23;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s1;s16;s16;s14;s15;s18;s18;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3968088 0.1623917 0.1325971 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= 18528 NPrTT= 94104 LenC2= 16335 LenP2D= 51266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.99D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 279 279 279 279 279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -997.605541294301 -997.704782477189 -0.099241182888 -997.921414440710 -0.216631963521 -997.266937872612 0.654476568098 -997.925706243557 -0.658768370945 -998.000757084413 -0.075050840856 -998.001090425492 -0.000333341080 -998.001223741439 -0.000133315947 -998.001226815956 -0.000003074518 -998.001358978652 -0.000132162696 -998.001366719770 -0.000007741118 -998.001365060663 0.000001659107 -998.001367052969 -0.000001992305 -998.001367095801 -0.000000042833 -998.001367096632 -0.000000000830 -998.001367096753 -0.000000000121 -998.001367096677 0.000000000076 -998.001367097 17 9.928668285505e+02 -6.379992307049e+03 2.359311533228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652412 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= 780000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 4.32D+02 8.19D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.15D+02 1.66D+00. 144 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 4.29D-01 4.41D-02. 144 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.03D-04 5.91D-04. 85 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.81D-08 1.03D-05. 6 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.50D-12 7.64D-08. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.44D-15 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 670 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.343 8.156 227.258 9.626 28.411 173.767 476.017 15.078 431.083 29.558 94.742 348.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9938.900S 2017-05-18T08:22:48.000+02:00 -18.77616 -14.05001 -13.97331 -9.97594 -9.97284 -9.93443 -9.92140 -9.91227 -9.90960 -9.90889 -9.90839 -9.90590 -9.90381 -9.90347 -9.90179 -9.89900 -9.89793 -9.89630 -9.89552 -9.89500 -9.89440 -9.89401 -9.89240 -9.89054 -0.94728 -0.92382 -0.81209 -0.77864 -0.76595 -0.73417 -0.71800 -0.68773 -0.67170 -0.66834 -0.66137 -0.65133 -0.63969 -0.61452 -0.57428 -0.56138 -0.54783 -0.53354 -0.52704 -0.51897 -0.50531 -0.50231 -0.48958 -0.45641 -0.44773 -0.43728 -0.43531 -0.41404 -0.40796 -0.40236 -0.39688 -0.39080 -0.38741 -0.38075 -0.37196 -0.36833 -0.36729 -0.36312 -0.36174 -0.35901 -0.35811 -0.35372 -0.34808 -0.33988 -0.33229 -0.32314 -0.31765 -0.31167 -0.30033 -0.29926 -0.29263 -0.28534 -0.28097 -0.27956 -0.24552 -0.22573 -0.22190 -0.21563 -0.21076 -0.20448 -0.20053 -0.19480 -0.03772 -0.03525 -0.02549 -0.02370 -0.00992 0.01959 0.02810 0.06613 0.07634 0.08472 0.09030 0.09647 0.09672 0.10194 0.10638 0.11003 0.11620 0.11846 0.12105 0.12611 0.13097 0.13563 0.13800 0.13973 0.14143 0.14563 0.15018 0.15209 0.15692 0.16003 0.16741 0.16793 0.17528 0.17877 0.18340 0.18466 0.18987 0.19428 0.19774 0.20637 0.21141 0.21972 0.22722 0.23600 0.23996 0.24286 0.24555 0.25555 0.26617 0.27465 0.28000 0.28720 0.29178 0.29482 0.29660 0.30283 0.30722 0.31434 0.32062 0.32387 0.32938 0.33405 0.33740 0.34768 0.35052 0.35187 0.35581 0.36209 0.36598 0.36937 0.37348 0.37653 0.37828 0.38301 0.38605 0.38849 0.39478 0.39609 0.40310 0.40758 0.40905 0.41708 0.42256 0.42421 0.42787 0.43653 0.44058 0.44529 0.44713 0.45629 0.46545 0.47579 0.48077 0.48238 0.49422 0.49766 0.50882 0.51716 0.52181 0.53177 0.53623 0.55963 0.57214 0.57905 0.58882 0.59815 0.60958 0.61712 0.62481 0.63425 0.63649 0.64790 0.65201 0.66135 0.67847 0.68436 0.69507 0.69951 0.71816 0.73026 0.73853 0.75066 0.76266 0.76893 0.79915 0.80327 0.81535 0.83088 0.83871 0.85183 0.86399 0.88576 0.90891 0.91675 0.91977 0.92924 0.93117 0.94697 0.95892 0.96890 0.97492 0.99604 1.00636 1.02286 1.03085 1.04638 1.05233 1.06288 1.07042 1.08674 1.09186 1.09579 1.12918 1.13125 1.13660 1.14394 1.15621 1.16897 1.18394 1.19014 1.20527 1.22402 1.22958 1.23764 1.26189 1.27906 1.30446 1.31157 1.31344 1.36292 1.38968 1.41938 1.43581 1.48534 1.51246 1.53909 1.55774 1.74190 22.31612 22.36479 22.41901 22.48772 22.51781 22.54584 22.56725 22.57669 22.59284 22.61343 22.62070 22.63075 22.65338 22.66638 22.67370 22.68105 22.69339 22.70129 22.74378 22.79485 22.80637 31.48961 31.54480 41.51783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N C 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 H -0.453664 -0.154848 -0.106303 0.310278 -0.289234 -0.785453 -0.745720 0.481817 -0.343584 -0.442632 -0.172231 -0.208371 0.498373 -0.396657 -0.446701 -0.574104 -0.357172 -0.570128 0.485492 -0.378025 -0.421183 -0.224366 -0.225609 -0.254580 0.207819 0.263915 0.222645 0.237418 0.239157 0.213257 0.245520 0.265177 0.227277 0.263148 0.279016 0.352522 0.225619 0.209666 0.254849 0.230570 0.219016 0.213700 0.240592 0.247281 0.228678 0.239712 0.220873 0.227178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.101142 -0.154848 -0.106303 0.310278 -0.081415 -0.061474 -0.047786 0.481817 -0.078407 -0.215355 0.090916 0.070645 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7456 22.3755 29.7167 46.2938 51.0038 67.4700 92.9329 102.1800 112.0410 131.9249 191.8026 195.7121 211.0597 221.6857 251.3301 276.9518 285.7789 300.0491 320.5351 321.9441 344.0907 354.3104 360.5135 392.1313 404.3324 411.8593 415.3770 474.9060 496.1958 510.5692 548.4105 566.8764 578.3359 606.6117 617.1223 635.7407 643.3795 667.8400 706.9092 721.7602 725.3194 750.2961 759.0192 766.0544 786.6606 805.7933 832.6833 835.1872 854.6501 857.2410 872.9445 881.5170 904.7546 915.8597 926.7015 934.1167 935.3072 956.9152 976.1235 977.9456 984.9436 989.5438 990.2166 994.9222 1001.1369 1013.1192 1017.8520 1026.7134 1063.2635 1078.0701 1106.3815 1114.5914 1141.3008 1145.0923 1153.3755 1171.3993 1176.9898 1183.4352 1187.0744 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