Gaussian 09 GINC-KIMIK2131 CBGUSER 000028079 EM64L-G09RevD.01 29-Apr-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 346.23169999999976 0 1 AuxInfo=1/0/N:25,26,27,19,23,16,20,8,9,10,11,18,17,12,15,14,21,22,13,24,7,5,6,1,2,3,4/E:(1,2)(8,9)(10,11)(12,13)(17,18)(25,26)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52O1OOONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s6s7;s1s12;s14;s13;s15;s15;s16;s7;s2s18;s3s17;s19s20;s4s21s22;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8017.inp" -scrdir="/scratch/" chk=000028079.chk nprocshared=8 mem=31GB #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 000028079 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 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 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 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 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 R51 R52 R53 R54 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 25 25 25 26 26 26 27 27 27 14 21 25 22 26 24 27 8 9 12 10 11 13 13 20 10 28 29 11 30 31 32 33 34 35 14 36 37 16 15 17 18 19 38 22 39 21 40 23 41 23 42 24 24 43 44 45 46 47 48 49 50 51 52 1.2293 1.3624 1.4262 1.3624 1.4262 1.3635 1.4257 1.4678 1.4683 1.4624 1.466 1.4685 1.3994 1.3689 1.3519 1.5309 1.0987 1.0969 1.5303 1.0942 1.0991 1.0978 1.0914 1.0974 1.097 1.5179 1.0963 1.0961 1.4018 1.4933 1.3759 1.3758 1.3904 1.0823 1.3948 1.0855 1.3949 1.0862 1.3905 1.0859 1.3855 1.085 1.3948 1.3948 1.0839 1.0945 1.0935 1.0946 1.0946 1.0946 1.0934 1.0956 1.0941 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 A89 A90 A91 A92 A93 A94 21 22 24 8 8 9 10 10 11 13 5 5 5 10 10 28 5 5 5 11 11 30 6 6 6 8 8 32 6 6 6 9 9 34 5 5 5 14 14 36 6 6 7 1 1 12 14 14 17 13 13 19 15 15 22 15 15 21 16 16 23 7 7 23 2 2 18 3 3 17 19 19 20 4 4 21 2 2 2 44 44 45 3 3 3 47 47 48 4 4 4 50 50 51 2 3 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 26 27 9 12 12 11 13 13 20 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 14 36 37 36 37 37 7 16 16 12 15 15 17 18 18 19 38 38 22 39 39 21 40 40 23 41 41 23 42 42 18 24 24 17 24 24 20 43 43 21 22 22 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 117.0132 117.0272 116.9868 109.885 110.5422 110.5223 115.6408 119.7311 118.0274 117.6427 111.0717 110.723 109.8705 109.5382 108.2289 107.3013 111.021 113.0543 110.2972 106.3844 109.1723 106.7125 110.5473 109.1699 114.256 110.1034 105.4274 107.216 110.5298 109.5866 111.088 110.4004 107.376 107.8049 109.081 110.3175 110.4331 110.4223 107.3615 109.1804 120.0011 118.4833 121.5156 122.6324 118.9705 118.397 118.5909 118.6093 122.7997 119.1564 124.2098 116.5837 118.5993 122.4401 118.952 118.6009 121.7577 119.6402 119.7419 120.2029 120.0527 124.0369 115.1681 120.7949 119.4338 120.5718 119.9943 119.4378 120.5613 120.0009 117.9065 121.0068 121.0865 119.9949 120.0002 120.0049 110.6392 108.2594 110.4904 108.6469 110.0887 108.6524 110.6576 110.4708 108.2453 110.0945 108.6405 108.6682 112.2549 107.8989 110.069 108.1293 110.3814 107.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 21 21 21 26 26 22 22 22 27 27 24 24 24 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 20 20 13 13 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 36 36 37 37 6 6 7 7 1 1 12 12 14 14 18 18 14 14 17 17 13 13 38 38 15 15 39 39 15 15 40 40 16 16 41 41 7 7 42 42 2 2 18 18 3 3 17 17 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 25 25 25 22 22 26 26 26 24 24 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 18 24 44 45 46 17 24 47 48 49 21 22 50 51 52 10 28 29 10 28 29 11 30 31 11 30 31 14 36 37 14 36 37 8 32 33 8 32 33 9 34 35 9 34 35 7 16 7 16 6 16 23 42 6 32 33 6 32 33 6 32 33 6 34 35 6 34 35 6 34 35 1 15 1 15 1 15 19 38 19 38 17 18 17 18 22 39 22 39 21 40 21 40 23 41 23 41 3 24 3 24 2 24 2 24 20 43 20 43 19 43 19 43 4 22 4 22 4 21 4 21 90.0517 -90.0073 60.5582 179.5084 -61.6215 -90.092 89.9995 -60.1716 62.0145 -179.1163 -120.0092 60.0488 26.6383 145.6816 -96.7372 -60.0195 61.9159 -179.7358 177.7281 -60.3365 58.0118 60.0511 179.5212 -61.0968 -177.6848 -58.2146 61.1674 -178.1219 60.4254 -60.3588 60.0001 -61.4526 177.7633 -49.5858 71.6742 -168.3034 159.4444 -79.2956 40.7268 49.6365 -72.2559 168.7272 -158.8776 79.23 -39.7869 150.28 -29.7058 -0.0102 -179.996 -179.995 -0.0096 -0.0089 -179.9464 53.775 -66.9303 177.7314 -68.848 170.4467 55.1084 174.4651 53.7598 -61.5785 -53.8134 67.5987 -175.1293 -177.1988 -55.7867 61.4853 67.9936 -170.5944 -53.3223 29.7222 -150.2613 151.1112 -28.8723 -89.96 90.0565 -179.9922 -2.6615 0.0223 177.3529 150.0252 -29.9828 -29.9907 150.0013 179.9812 -1.0952 -0.0104 178.9132 -179.9832 -0.3933 0.0084 179.5984 -0.0167 179.404 -177.5483 1.8723 -179.9091 -0.0001 1.1291 -178.9619 179.9454 0.0041 0.3465 -179.5948 -0.0005 179.8592 -179.422 0.4376 0.0139 -179.8456 179.9481 0.0886 0.1032 -179.9548 -179.9562 -0.0142 -0.1379 179.9201 179.9541 0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 312 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 16819 LenP2D= 51131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.66D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00319 0.00399 0.00537 0.00678 0.00805 0.00905 0.01017 0.01226 0.01344 0.01395 0.01690 0.01887 0.01924 0.02032 0.02091 0.02108 0.02137 0.02186 0.02198 0.02213 0.02215 0.02224 0.02249 0.02261 0.02291 0.02317 0.02362 0.02377 0.02627 0.02764 0.02870 0.03350 0.03506 0.04281 0.04583 0.04777 0.04856 0.05472 0.05767 0.06131 0.06222 0.06491 0.08017 0.08921 0.08984 0.09027 0.09042 0.09142 0.09939 0.10145 0.10186 0.10247 0.10325 0.10754 0.10812 0.10818 0.12545 0.13686 0.14147 0.15140 0.15622 0.15773 0.15838 0.15994 0.15998 0.15999 0.16000 0.16002 0.16011 0.16022 0.16034 0.16057 0.16117 0.16233 0.16825 0.18213 0.21046 0.21703 0.21997 0.22413 0.22834 0.23398 0.23779 0.24461 0.24631 0.24669 0.24879 0.24955 0.25032 0.25288 0.26369 0.27412 0.28135 0.29244 0.29588 0.31744 0.32400 0.32901 0.33282 0.33554 0.33788 0.33893 0.33919 0.33971 0.34023 0.34038 0.34092 0.34165 0.34183 0.34283 0.34286 0.34341 0.34372 0.34418 0.34432 0.34496 0.34561 0.34717 0.35012 0.35246 0.35290 0.35361 0.35412 0.35541 0.35665 0.35868 0.36218 0.38644 0.39020 0.41583 0.41741 0.42003 0.43342 0.43974 0.44845 0.45671 0.46108 0.46978 0.47646 0.48857 0.48946 0.49206 0.49911 0.51121 0.51813 0.53397 0.53692 0.57423 0.90603 RFO step: Lambda=-2.67151435D-08. 1 2 0.00136824 0.00000079 0.00000085 0.00000071 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 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.38708 2.65216 2.79795 2.67191 2.80166 2.66722 2.81013 2.79948 2.81237 2.77059 2.77750 2.79479 2.63393 2.60475 2.56839 2.91838 2.11879 2.09169 2.90394 2.08122 2.11687 2.09952 2.08028 2.09749 2.07884 2.91033 2.12488 2.09517 2.71384 2.84383 2.68411 2.67936 2.65569 2.06515 2.65887 2.06635 2.66288 2.06706 2.67920 2.07117 2.66668 2.07335 2.69689 2.69435 2.06613 2.08284 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2.91840 2.11883 2.09170 2.90402 2.08122 2.11691 2.09953 2.08030 2.09749 2.07883 2.91025 2.12492 2.09517 2.71381 2.84398 2.68412 2.67930 2.65572 2.06516 2.65885 2.06635 2.66294 2.06706 2.67920 2.07117 2.66669 2.07335 2.69690 2.69440 2.06614 2.08283 2.07929 2.09173 2.08670 2.09081 2.07947 2.08792 2.07937 2.08671 2.04881 2.01048 1.98919 1.93154 1.95391 1.98633 1.98105 2.17286 2.12066 2.07486 1.93034 1.95222 1.90152 1.89339 1.89848 1.88671 1.92571 1.89162 1.93423 1.90143 1.90834 1.90202 1.92692 1.92013 1.93408 1.89676 1.89492 1.89014 1.93574 1.90872 1.88005 1.89474 1.94058 1.90366 2.00531 1.96744 1.89277 1.87038 1.87191 1.84743 2.02765 2.14836 2.10717 2.12982 2.10729 2.04603 2.14210 2.05826 2.08271 2.07621 2.12396 2.08293 2.09566 2.13778 2.04974 2.11159 2.08473 2.08671 2.09907 2.08346 2.10062 2.16525 2.01101 2.10693 2.04612 2.14397 2.08917 2.05858 2.11610 2.10614 2.04363 2.12812 2.11140 2.08789 2.11631 2.07898 1.93804 1.83014 1.91881 1.93326 1.92544 1.91610 1.93724 1.91969 1.83728 1.91967 1.93022 1.91832 1.91453 1.83937 1.92745 1.92312 1.92662 1.93102 2.26295 -0.97411 1.03775 3.12651 -1.09797 -2.10299 1.11191 -1.02005 1.10845 -3.10902 -1.96105 1.18462 1.11107 -3.10220 -1.01623 -1.02075 1.09183 -3.10661 3.02646 -1.14415 0.94059 1.01447 3.09505 -1.10179 -3.05049 -0.96991 1.11643 -2.89035 1.24311 -0.79654 1.18630 -0.96342 -3.00308 -0.93911 1.15426 -3.03921 2.34181 -1.84800 0.24171 0.94040 -1.14873 3.06771 -2.33585 1.85821 -0.20854 3.13649 -0.00913 0.14483 -3.00079 3.12136 -0.01631 0.00085 3.14114 0.96924 -1.13816 3.09267 -1.17788 2.99791 0.94555 3.05693 0.94953 -1.10282 -0.95830 1.13917 -3.04983 -3.03291 -0.93544 1.15875 1.17329 -3.01243 -0.91824 -0.04776 3.10407 2.15299 -0.97837 -2.15307 0.99876 -3.11784 0.03841 0.01954 -3.10739 3.10984 -0.01486 -0.04184 3.11664 3.13664 -0.00542 -0.02206 3.11906 -3.12642 -0.00389 0.03147 -3.12919 -0.00730 -3.14011 3.11998 -0.01283 -3.09649 -0.02776 0.04555 3.11428 3.05827 0.00901 -0.06423 -3.11350 -0.00721 -3.13882 3.12552 -0.00609 0.01096 -3.14051 -3.12926 0.00245 0.04359 -3.10200 3.08745 -0.05814 -0.01150 3.13415 -3.07780 0.06785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.006851 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.603091e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 25 25 25 26 26 26 27 27 27 14 21 25 22 26 24 27 8 9 12 10 11 13 13 20 10 28 29 11 30 31 32 33 34 35 14 36 37 16 15 17 18 19 38 22 39 21 40 23 41 23 42 24 24 43 44 45 46 47 48 49 50 51 52 1.2632 1.4035 1.4806 1.4139 1.4826 1.4114 1.4871 1.4814 1.4882 1.4661 1.4698 1.4789 1.3938 1.3784 1.3591 1.5443 1.1212 1.1069 1.5367 1.1013 1.1202 1.111 1.1008 1.1099 1.1001 1.5401 1.1244 1.1087 1.4361 1.5049 1.4204 1.4179 1.4053 1.0928 1.407 1.0935 1.4091 1.0938 1.4178 1.096 1.4111 1.0972 1.4271 1.4258 1.0933 1.1022 1.1003 1.1069 1.1042 1.1064 1.1004 1.1049 1.1004 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 A90 A91 A92 A93 A94 21 22 24 8 8 9 10 10 11 13 5 5 5 10 10 28 5 5 5 11 11 30 6 6 6 8 8 32 6 6 6 9 9 34 5 5 5 14 14 36 6 6 7 1 1 12 14 14 17 13 13 19 15 15 22 15 15 21 16 16 23 7 7 23 2 2 18 3 3 17 19 19 20 4 4 21 2 2 2 44 44 45 3 3 3 47 47 48 4 4 4 50 50 51 2 3 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 26 27 9 12 12 11 13 13 20 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 14 36 37 36 37 37 7 16 16 12 15 15 17 18 18 19 38 38 22 39 39 21 40 40 23 41 41 23 42 42 18 24 24 17 24 24 20 43 43 21 22 22 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 117.3873 115.206 113.9633 110.6689 111.9557 113.8045 113.5084 124.495 121.5019 118.8817 110.5958 111.8558 108.9471 108.4849 108.7769 108.1021 110.3347 108.3789 110.8206 108.9439 109.3439 108.9792 110.4021 110.0171 110.8107 108.6756 108.5727 108.3001 110.9102 109.3619 107.7152 108.5628 111.1898 109.07 114.8911 112.726 108.4498 107.1694 107.2519 105.849 116.1759 123.0939 120.7299 122.0248 120.7405 117.2322 122.7299 117.9331 119.3299 118.9587 121.6904 119.3456 120.0759 122.4809 117.4431 120.9829 119.4412 119.5669 120.2679 119.3739 120.3563 124.0602 115.2225 120.7172 117.2366 122.8359 119.7022 117.9415 121.2548 120.6683 117.0909 121.9326 120.974 119.6271 121.2519 119.1207 111.0435 104.8621 109.9393 110.7633 110.3202 109.7833 110.9999 109.9902 105.2672 109.9842 110.5969 109.9101 109.6974 105.3902 110.4381 110.1873 110.3829 110.6346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 21 21 21 26 26 22 22 22 27 27 24 24 24 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 20 20 13 13 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 36 36 37 37 6 6 7 7 1 1 12 12 14 14 18 18 14 14 17 17 13 13 38 38 15 15 39 39 15 15 40 40 16 16 41 41 7 7 42 42 2 2 18 18 3 3 17 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 21 21 25 25 25 22 22 26 26 26 24 24 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 18 24 44 45 46 17 24 47 48 49 21 22 50 51 52 10 28 29 10 28 29 11 30 31 11 30 31 14 36 37 14 36 37 8 32 33 8 32 33 9 34 35 9 34 35 7 16 7 16 6 16 23 42 6 32 33 6 32 33 6 32 33 6 34 35 6 34 35 6 34 35 1 15 1 15 1 15 19 38 19 38 17 18 17 18 22 39 22 39 21 40 21 40 23 41 23 41 3 24 3 24 2 24 2 24 20 43 20 43 19 43 19 43 4 22 4 22 4 21 4 129.6376 -55.841 59.3943 179.0697 -62.9753 -120.5524 63.6513 -58.4137 63.5367 -178.1085 -112.2989 67.9252 63.6649 -177.7337 -58.2191 -58.4934 62.5484 -178.0028 173.395 -65.5633 53.8856 58.1289 177.3353 -63.1271 -174.7725 -55.5661 63.9716 -165.5714 71.2563 -45.6073 68.002 -55.1703 -172.0339 -53.808 66.1329 -174.1333 134.1851 -105.874 13.8598 53.8754 -65.826 175.7626 -133.8494 106.4492 -11.9622 179.722 -0.4943 8.323 -171.8932 178.8465 -0.9428 0.049 179.9743 55.5398 -65.2057 177.1987 -67.4815 171.773 54.1774 175.1517 54.4062 -63.1894 -54.9008 65.2772 -174.7339 -173.7636 -53.5855 66.4033 67.2295 -172.5924 -52.6036 -2.7488 177.8339 123.3449 -56.0724 -123.3733 57.2094 -178.6432 2.2035 1.1311 -178.0223 178.2091 -0.8184 -2.3656 178.6068 179.7214 -0.2976 -1.2641 178.7169 -179.1354 -0.2286 1.803 -179.2902 -0.424 -179.9157 178.7496 -0.7422 -177.4098 -1.5876 2.6083 178.4305 175.2146 0.5136 -3.6909 -178.3918 -0.415 -179.8383 179.0717 -0.3516 0.6328 -179.938 -179.2886 0.1406 2.5021 -177.7172 176.8938 -3.3255 -0.6586 179.5644 -176.3409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:25,26,27,19,23,16,20,8,9,10,11,18,17,12,15,14,21,22,13,24,7,5,6,1,2,3,4/E:(1,2)(8,9)(10,11)(12,13)(17,18)(25,26)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52O1OOONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s6s7;s1s12;s14;s13;s15;s15;s16;s7;s2s18;s3s17;s19s20;s4s21s22;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4585920 0.0605961 0.0574392 -13.99316 -13.97858 -9.98513 -9.96757 -9.96703 -9.96512 -9.95946 -9.95092 -9.94041 -9.93964 -9.92892 -9.92841 -9.92285 -9.92008 -9.91537 -9.91338 -9.91064 -9.90999 -9.90866 -9.90574 -9.89507 -9.88937 -1.00474 -0.98577 -0.97284 -0.97151 -0.89001 -0.86129 -0.82745 -0.80361 -0.72572 -0.72103 -0.70709 -0.70241 -0.69852 -0.67025 -0.65755 -0.63819 -0.63263 -0.60972 -0.59718 -0.56840 -0.55574 -0.55569 -0.54954 -0.50934 -0.50198 -0.48713 -0.48087 -0.47628 -0.46132 -0.44938 -0.44639 -0.44396 -0.43718 -0.43290 -0.42936 -0.41702 -0.41626 -0.41149 -0.40762 -0.40386 -0.40016 -0.39615 -0.39282 -0.38921 -0.38816 -0.38013 -0.36645 -0.36281 -0.35048 -0.34733 -0.34707 -0.33939 -0.33257 -0.32885 -0.32015 -0.31283 -0.30960 -0.30455 -0.30275 -0.29682 -0.28665 -0.25607 -0.25228 -0.24423 -0.23139 -0.22537 -0.22045 -0.20992 -0.19946 -0.19345 -0.17251 -0.16588 -0.08480 -0.04554 -0.04262 -0.01903 -0.01000 0.03451 0.06760 0.07288 0.07653 0.07888 0.08448 0.09542 0.10250 0.10688 0.10917 0.11127 0.11750 0.11829 0.12030 0.12631 0.13122 0.13567 0.14264 0.14477 0.14834 0.15098 0.15544 0.16189 0.16374 0.16473 0.16903 0.17103 0.17414 0.17477 0.17885 0.18461 0.18836 0.19015 0.19209 0.19340 0.19964 0.20341 0.21031 0.21149 0.21846 0.21972 0.22732 0.22975 0.23343 0.23619 0.23684 0.24581 0.25079 0.25777 0.25917 0.26255 0.26686 0.27516 0.28136 0.28273 0.29655 0.30144 0.30912 0.31244 0.31337 0.31679 0.32115 0.32542 0.33191 0.33412 0.33897 0.34293 0.34934 0.35096 0.35729 0.35880 0.36923 0.37307 0.37969 0.38219 0.38764 0.39157 0.40014 0.40091 0.40215 0.41152 0.41313 0.41655 0.42489 0.43064 0.43352 0.44372 0.44807 0.45503 0.45967 0.46950 0.47195 0.47673 0.48505 0.48831 0.49398 0.51118 0.51479 0.52156 0.53501 0.54863 0.55584 0.55934 0.57585 0.58460 0.59551 0.60476 0.60830 0.61366 0.62083 0.63275 0.64542 0.65279 0.66912 0.67254 0.68443 0.68708 0.70552 0.71148 0.74630 0.75627 0.77500 0.78091 0.80386 0.80555 0.81974 0.82721 0.84652 0.85106 0.86391 0.86689 0.87271 0.88276 0.88668 0.89963 0.90617 0.91399 0.92220 0.93165 0.93850 0.94016 0.94541 0.94949 0.95591 0.97030 0.97540 0.99785 1.01113 1.01841 1.03207 1.04050 1.04586 1.05716 1.06650 1.06792 1.06961 1.08462 1.09139 1.09444 1.10713 1.11056 1.12023 1.12688 1.13911 1.14688 1.15110 1.16417 1.18237 1.19008 1.20262 1.20515 1.22350 1.23989 1.24624 1.27007 1.27382 1.33540 1.34904 1.35400 1.42245 1.43472 1.48542 1.54789 1.57702 1.60075 1.70727 1.72211 1.77190 1.77717 22.30099 22.34231 22.50786 22.51115 22.51918 22.52518 22.53373 22.54053 22.57378 22.58256 22.58858 22.60774 22.62401 22.64511 22.65917 22.68429 22.68851 22.73057 22.76734 22.81807 31.53355 31.56119 31.59613 41.54518 41.56689 41.57473 41.58111 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 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0.07551 0.26121 -0.09628 -0.13488 0.19131 0.01142 -0.01524 0.01659 -0.07429 0.03534 0.09045 -0.06199 0.02211 0.01323 0.04119 -0.32112 0.06389 0.16906 0.22763 0.12531 0.05019 0.11289 -0.00545 -0.46852 -0.10031 -0.00475 0.08060 -0.15522 0.17256 -0.18602 0.59167 0.41844 -0.39450 -0.23798 0.08777 -0.06509 0.38063 -0.01335 -0.17207 0.13244 0.02292 0.58668 0.35964 -0.11530 -0.00303 -0.04102 0.16337 0.00756 -0.02056 -0.00669 0.01345 -0.00276 -0.00069 0.05615 -0.03949 0.07008 -0.00707 0.00665 -0.00109 -0.01148 -0.01114 -0.00087 -0.01282 0.01813 -0.00756 -0.00049 -0.00068 -0.00033 -0.00174 -0.00314 0.00072 0.00010 -0.00075 -0.00012 -0.00150 0.00004 -0.00148 0.00015 0.00096 0.00008 -0.00401 -0.00121 0.00369 0.00051 -0.00040 -0.00023 -0.00015 0.00001 0.00001 0.00001 -0.00001 0.00016 -0.00062 0.00055 -0.00036 0.00002 0.00037 0.00431 -0.00004 0.00007 0.00004 0.00002 0.00001 0.00027 0.00017 0.00007 0.00001 0.00037 0.00003 0.00003 0.00002 -0.00138 0.00357 0.00648 -0.00377 -0.00036 -0.00015 0.00006 -0.00107 0.00011 0.00279 -0.00466 -0.00192 -0.00197 0.00200 0.00070 -0.00297 0.00344 0.00510 0.00136 -0.01106 0.00177 0.01053 -0.00925 -0.00102 0.00212 0.02217 0.02443 0.01545 0.00915 -0.00101 0.00517 -0.00372 0.03483 0.00183 0.00507 -0.05296 0.02172 0.01643 -0.01310 0.06730 0.03245 0.02467 -0.04412 -0.03161 0.04451 0.01065 0.02087 0.04219 0.01931 -0.00094 -0.02236 -0.00904 -0.01205 -0.01981 0.00626 0.00410 -0.03772 0.00079 0.00566 -0.00581 -0.02726 0.00302 0.11568 0.00190 0.05493 0.02600 0.00519 0.10858 -0.02731 0.00131 0.00293 -0.00058 -0.01425 0.05488 0.00103 0.00034 -0.01365 -0.23351 -0.10357 -0.01169 0.02685 0.13347 0.06161 -0.64554 0.06850 -0.09868 0.09276 0.23752 -0.07222 -0.13281 0.09278 -1.02541 -0.48949 0.06635 0.04765 -0.12838 0.64319 -0.18838 0.16280 0.47467 0.21766 0.04660 -0.06729 0.15269 -0.12000 -0.26759 -0.30387 -0.22233 -0.70370 0.88658 0.01634 0.29830 0.03750 -0.00159 -0.07261 0.73477 -0.20844 -0.06947 0.01377 0.04716 0.02499 -0.34035 0.04234 -0.24773 -0.04309 0.19743 0.28144 0.46502 -0.22607 -0.10505 -0.09739 0.07456 0.02243 0.06757 0.13741 0.21443 0.13336 0.22638 -0.01503 -0.33341 0.19337 0.01301 -0.04904 0.04233 -0.02091 -0.08486 0.11555 -0.28639 0.00656 -0.18796 -0.03448 -0.02674 -0.28899 -0.08718 0.09070 -0.58875 -0.13330 0.15574 -0.00873 -0.06628 0.09934 0.03836 -0.10641 0.02193 0.02346 -0.14228 0.09380 0.03752 -0.07849 -0.08408 0.16394 0.06995 0.00792 0.23736 -0.02727 -0.08704 0.08113 -0.09855 -0.12677 0.32802 0.14881 -0.07861 -0.07090 -0.11502 -0.04634 -0.09656 0.01182 0.11212 -0.01925 -0.16473 -0.05495 -0.02117 -0.08986 -0.12816 -0.11505 -0.07809 0.38099 -0.10607 0.40939 -0.13067 0.22408 -0.04600 0.44469 0.26521 0.34169 -0.03325 0.17914 -0.12289 -0.39188 -0.19314 -0.74217 0.31540 0.47635 -0.75465 -0.11055 0.29909 -0.02937 0.48684 0.22918 0.19909 0.00270 0.38253 0.09101 -0.22305 0.50019 -0.03491 -0.14853 -0.14690 0.10034 -0.06701 -0.17083 0.02125 0.82344 0.27228 0.13087 -0.14615 0.36239 -0.41431 0.45886 -1.37498 -0.77849 1.19344 0.64301 -0.06600 0.17112 -0.39339 0.12576 -0.01371 -0.05834 -0.03296 -0.43216 -0.10897 0.09674 -0.01320 0.14403 -0.18118 -0.01091 0.01459 0.01850 -0.06212 0.00537 0.01371 -0.04716 0.06286 0.27607 -0.03465 -0.00898 -0.00042 0.08148 0.08200 0.00847 0.07932 -0.12785 0.05785 0.00503 0.00481 0.01174 0.01486 0.02473 -0.00596 -0.00092 0.00946 0.00116 0.01970 -0.00052 -0.00602 -0.00025 -0.00037 -0.00032 -0.00275 -0.00711 0.03737 -0.00266 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -2.9927 -4.7439 0.8217 5.6688 -133.7820 -146.7455 -165.0089 -3.6996 5.4205 2.3624 14.7302 1.7666 -16.4968 -3.6996 5.4205 2.3624 -29.5996 -3.6621 25.0546 -17.0265 -72.6761 11.9761 -38.1469 -0.3747 -27.5906 14.5426 -18707.5263 -2055.4154 -1012.2258 40.7824 320.7357 -11.4807 -7.2341 -128.5974 24.0018 -3385.7779 -3560.6097 -540.1996 -62.8259 135.3463 -12.1402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:25,26,27,19,23,16,20,8,9,10,11,18,17,12,15,14,21,22,13,24,7,5,6,1,2,3,4/E:(1,2)(8,9)(10,11)(12,13)(17,18)(25,26)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52O1OOONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s6s7;s1s12;s14;s13;s15;s15;s16;s7;s2s18;s3s17;s19s20;s4s21s22;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5360025 0.0540216 0.0513636 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= 293 293 293 296 296 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 16313 LenP2D= 49672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.21D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 295 295 295 295 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1240.16395956565 -1240.29797271736 -0.134013151708 -1240.43127631598 -0.133303598615 -1237.56763326468 2.863643051295 -1240.22081013829 -2.653176873609 -1240.53971487898 -0.318904740693 -1240.55549478621 -0.015779907228 -1240.55670447407 -0.001209687865 -1240.55720309305 -0.000498618978 -1240.55721807673 -0.000014983673 -1240.55721726361 0.000000813113 -1240.55721425671 0.000003006899 -1240.55721814245 -0.000003885732 -1240.55721812393 0.000000018514 -1240.55721817234 -0.000000048411 -1240.55721817921 -0.000000006870 -1240.55721817941 -0.000000000195 -1240.55721817943 -0.000000000017 -1240.55721817935 0.000000000080 -1240.55721818 19 1.236585959401e+03 -7.652006939913e+03 2.796529843521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 4160749568 MDV= 2841468755 LenX= 2841468755 LenY= 2841365914 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17742011e+00 -1.86637799e+00 3.23287026e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 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 1 1 0.017592838 0.030996425 -0.031964018 0.000491218 0.024057020 0.028462597 -0.003528300 -0.020302750 0.032767750 -0.021653548 0.018634725 -0.014905268 -0.001655158 -0.002788539 -0.007964455 0.008437504 0.009453075 0.011122894 -0.014185416 0.001149291 -0.003260745 0.003996952 0.003836175 -0.010109486 0.012289029 0.007474185 -0.003035323 -0.011323980 -0.000820053 0.000428151 -0.007284772 -0.002578204 0.001676077 0.007920069 0.007763857 -0.006265456 -0.013409993 -0.002943555 -0.005143762 -0.025305145 -0.014877201 0.017773189 0.040686094 -0.009592796 -0.012994385 0.017780142 -0.015258559 0.005301566 -0.013305900 -0.017437873 0.009829863 -0.011365283 0.019217838 0.000654778 0.002983305 -0.012513180 0.000936612 -0.007583154 0.012625180 0.000364624 0.010990998 0.001351230 -0.012203910 0.020138235 0.000569501 -0.013720090 0.018960932 0.005830908 0.003783525 -0.003091335 -0.005735016 0.004937951 -0.010971765 0.005546527 -0.010792652 -0.011820177 -0.007591386 -0.009892463 -0.010100581 -0.007819921 0.022171740 0.000241967 -0.004067749 0.014250592 -0.002430053 -0.003892605 -0.004891385 -0.005123384 0.000026654 -0.006036786 -0.000595181 -0.003527629 0.014329774 -0.000625510 -0.000102722 -0.009878372 0.007698380 -0.000044378 0.005272551 -0.001583675 0.004409091 -0.007307449 0.007400239 0.000513066 0.001656316 -0.007366508 -0.005741442 0.011697110 0.000548891 -0.008363446 -0.003305013 -0.006121362 -0.004970614 -0.001921407 0.002465775 -0.005143070 0.000445373 0.003278684 0.003036325 -0.002512954 0.003607617 -0.005601025 0.001152980 0.001815591 0.008102471 0.000699305 0.006201800 0.003117927 0.001234183 -0.006983643 -0.005024076 -0.003179422 -0.000313658 0.004224286 0.003704683 0.003421160 0.000248411 -0.009451745 -0.006483841 0.004643339 -0.004924443 0.003046033 -0.002396641 -0.008931884 -0.000514398 -0.003716695 0.004324696 0.005887836 -0.001791487 0.002329609 -0.004291686 0.005926843 0.000938626 0.001136115 -0.008111739 0.002345755 0.040686094 0.010578495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1240.59898939923 -1240.59900976590 -0.000020366663 -1240.59900947274 0.000000293160 -1240.59900992512 -0.000000452383 -1240.59900994839 -0.000000023273 -1240.59900995332 -0.000000004922 -1240.59900995364 -0.000000000321 -1240.59900995370 -0.000000000065 -1240.59900995362 0.000000000077 -1240.59900995 9 1.234656340017e+03 -7.539053586162e+03 2.741390022550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 4160749568 MDV= 2841468755 LenX= 2841468755 LenY= 2841365914 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= 51360 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799266 -18.793927 -18.786305 -18.754983 -14.013474 -13.994615 -13.976605 -9.991285 -9.977574 -9.976153 -9.975079 -9.965841 -9.953093 -9.950907 -9.941019 -9.936095 -9.932814 -9.928481 -9.926835 -9.922387 -9.921319 -9.912698 -9.910138 -9.909970 -9.909130 -9.899896 -9.891450 -0.982384 -0.963113 -0.952928 -0.951375 -0.884291 -0.849696 -0.818918 -0.790183 -0.716124 -0.712223 -0.698509 -0.695626 -0.690942 -0.665050 -0.652042 -0.629578 -0.625787 -0.608142 -0.591562 -0.568330 -0.553369 -0.549675 -0.543775 -0.505275 -0.498073 -0.480351 -0.474779 -0.466846 -0.451401 -0.438943 -0.438473 -0.437007 -0.427694 -0.426302 -0.422262 -0.413919 -0.412843 -0.403684 -0.402693 -0.399608 -0.393454 -0.392994 -0.388011 -0.384209 -0.379992 -0.373727 -0.361105 -0.361039 -0.349277 -0.344787 -0.340389 -0.335070 -0.333286 -0.323109 -0.317386 -0.315380 -0.310785 -0.308173 -0.302458 -0.299900 -0.287396 -0.265462 -0.255223 -0.249258 -0.239778 -0.234392 -0.216056 -0.205615 -0.203951 -0.191345 -0.171326 -0.161317 -0.096724 -0.044963 -0.043103 -0.017607 -0.014189 0.015091 0.041968 0.051932 0.068707 0.076087 0.081818 0.090358 0.100004 0.101860 0.104746 0.109590 0.113421 0.114307 0.116974 0.123722 0.127375 0.130325 0.136221 0.139672 0.141750 0.147132 0.149889 0.150244 0.155405 0.159600 0.160964 0.163154 0.170402 0.171381 0.177208 0.177755 0.179180 0.182108 0.182992 0.192048 0.196897 0.199518 0.201763 0.208126 0.211896 0.215579 0.220855 0.223512 0.225502 0.228401 0.236007 0.240260 0.245753 0.251776 0.253102 0.258170 0.265392 0.269792 0.277411 0.280194 0.286107 0.287635 0.293662 0.299232 0.302919 0.305985 0.308869 0.312539 0.315213 0.322812 0.330995 0.335264 0.337853 0.342266 0.344984 0.353635 0.359408 0.363006 0.365697 0.367113 0.374517 0.379126 0.389534 0.394719 0.397458 0.401179 0.407557 0.410516 0.415295 0.416701 0.421754 0.431817 0.434800 0.439216 0.446585 0.448615 0.459255 0.468339 0.471592 0.478645 0.484963 0.490590 0.499183 0.510065 0.511903 0.533914 0.552169 0.555225 0.566002 0.568817 0.576044 0.584404 0.597625 0.599473 0.607792 0.615508 0.622505 0.634414 0.646173 0.652150 0.668668 0.696528 0.707131 0.728149 0.739720 0.742769 0.765482 0.767912 0.789068 0.804071 0.815222 0.830665 0.838139 0.845649 0.848638 0.860941 0.869202 0.877695 0.881482 0.898041 0.900587 0.901386 0.909994 0.922391 0.928663 0.938358 0.942223 0.953322 0.960675 0.970581 0.979306 0.983095 1.000604 1.005646 1.029747 1.040915 1.053400 1.056964 1.066805 1.074008 1.088152 1.097140 1.098476 1.113750 1.117538 1.118271 1.131944 1.133981 1.141108 1.148060 1.156160 1.164363 1.173232 1.177539 1.178887 1.195562 1.198652 1.214647 1.219946 1.249189 1.270953 1.308645 1.337087 1.384340 1.409527 1.421918 1.469981 1.520669 1.570830 1.587220 1.673179 1.704310 1.732930 1.763846 22.293991 22.330042 22.501759 22.506866 22.507951 22.521690 22.523966 22.525356 22.558551 22.569219 22.580857 22.602446 22.623973 22.638638 22.643857 22.673588 22.683077 22.714560 22.742691 22.783717 31.521308 31.561100 31.591938 41.529138 41.545791 41.548868 41.565859 29.117492 29.117479 29.117256 29.116886 22.046408 22.048644 22.045943 15.955394 15.954925 15.955078 15.955413 15.957801 15.958471 15.958486 15.958462 15.955829 15.957392 15.953400 15.957612 15.956231 15.952753 15.952879 15.957100 15.956297 15.957107 15.954945 15.955564 2.410700 2.542282 2.639578 2.614864 1.781906 1.770730 1.892331 1.614516 1.651456 1.692601 1.726624 1.589033 1.558632 1.661758 1.633620 1.653688 1.639097 1.696495 1.461086 1.692627 1.641566 1.593520 1.597023 1.538909 1.499987 1.521191 1.392813 1.423993 1.643463 1.389249 1.456580 1.396918 1.259381 1.253627 1.195777 1.241432 1.211706 1.280418 1.248116 1.326555 1.279602 1.350557 1.368113 1.332746 1.327258 1.270580 1.482056 1.551410 1.272321 1.276355 1.434297 1.411990 1.450251 1.454999 1.488984 1.880357 1.293104 1.756410 1.371507 1.483074 1.910773 2.106078 1.253443 2.004182 1.283646 2.177512 1.832182 1.974278 2.307659 1.855096 1.685046 1.635212 1.822590 1.637512 1.531292 1.602697 1.964786 2.004326 1.944573 2.023690 1.305492 1.657398 1.363203 1.573836 1.501518 1.558927 1.499456 1.346446 1.430539 1.294262 1.315474 1.570283 1.439827 1.313696 1.325020 1.235189 1.122734 1.309545 1.195408 1.275942 1.375827 1.471379 1.648930 1.343530 1.415413 1.662403 1.329130 1.151131 1.380067 1.666056 1.696411 1.795462 1.861686 1.468769 1.364341 1.278549 1.287349 1.528215 1.877252 1.315052 1.420658 1.309355 1.573305 1.485680 1.602914 1.327982 1.421886 1.477764 1.720551 1.548501 1.549239 1.903081 1.505815 1.753193 1.885788 1.554164 2.094588 2.155174 1.610901 1.834512 1.810022 1.936038 1.657070 1.745466 1.515354 1.775926 1.457651 1.559935 1.779187 1.617087 1.646619 1.587889 2.078679 1.755505 1.754670 1.682046 2.064003 2.288753 2.057724 2.119260 2.675104 1.978087 2.146650 2.266229 1.881258 2.199152 2.201601 2.090726 2.119615 1.690086 2.132593 1.935137 2.163274 2.293918 2.159541 2.063835 2.140488 1.972932 2.099648 2.250651 2.200763 2.379290 2.216105 2.513783 2.442779 2.303913 2.586941 2.783477 2.423001 2.401418 2.518157 2.040949 2.146256 2.306122 2.286148 2.468151 2.421530 2.392968 2.357409 2.451995 2.421734 2.592243 2.684116 2.624034 2.514190 2.770975 2.664341 2.633360 2.840211 2.737428 2.727522 2.784796 2.934800 2.933810 2.856944 2.852589 2.828891 2.788849 2.784816 2.787840 2.762300 2.791261 2.823159 2.876092 2.905003 2.791961 2.825482 2.694249 2.720216 2.638488 2.771422 2.736564 2.815421 2.743825 2.679021 2.726652 2.782010 2.815085 2.795829 2.750644 2.880520 2.774802 2.682492 2.713885 2.727586 2.857035 2.728103 2.698732 2.738777 2.820095 2.739678 2.831860 2.677271 2.788181 2.791752 2.975130 3.403503 2.981851 3.262455 2.959969 4.266168 4.008110 5.153817 5.370901 5.433222 5.456223 57.407705 57.408041 57.406042 57.402672 57.403987 57.392312 57.393683 57.405079 57.398020 57.408229 57.412270 57.395273 57.402194 57.389045 57.391899 57.386281 57.389664 57.401114 57.384952 57.383769 80.070017 80.070918 80.071342 105.843620 105.842779 105.842050 105.840492 1.234656340017D+03 PT13114.300S 2017-04-29T19:41:32.000+02:00 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13248 0.85917 0.97411 0.86380 1.29014 1.08962 1.00960 0.39087 0.28814 0.26878 1.13214 0.85961 0.93031 0.88518 1.23779 1.09100 1.16236 0.34867 0.26071 0.35778 1.13214 0.85961 0.92763 0.89462 1.21881 1.10922 1.16549 0.33927 0.26158 0.37889 1.13215 0.85958 0.93065 0.88799 1.10085 1.34137 1.04527 0.29661 0.44136 0.21760 1.15938 0.83081 0.83416 0.75609 0.90021 0.92726 1.19556 0.06187 0.03940 0.32925 1.15914 0.83108 0.81495 0.71739 0.97105 0.96325 1.15638 0.12174 0.06810 0.33704 1.15966 0.83041 0.87992 0.73493 1.03012 1.03932 0.88437 0.09833 0.11622 0.28657 1.17428 0.81413 0.73181 0.61874 0.85585 0.86275 0.93950 0.03868 0.12769 0.21553 1.17425 0.81411 0.72887 0.64000 0.91337 0.86759 0.88652 0.10057 0.11303 0.14911 1.17425 0.81417 0.73172 0.63275 0.90761 0.84067 0.91517 0.09672 0.10002 0.17132 1.17425 0.81418 0.73290 0.62593 0.83295 0.86090 0.96689 0.05085 0.11068 0.23407 1.17423 0.81406 0.73258 0.64706 0.82010 0.91793 0.94760 0.04748 0.14084 0.22505 1.17436 0.81414 0.77570 0.24261 0.86240 0.90557 0.80511 -0.01437 0.02606 0.18313 1.17455 0.81366 0.78886 0.37300 0.90087 0.82198 0.76824 0.09609 0.13652 0.10517 1.17426 0.81381 0.75615 0.38902 0.89752 0.93982 0.82204 -0.04997 -0.40387 0.14433 1.17426 0.81411 0.74921 0.48313 0.91800 0.93605 0.81154 0.02687 0.17564 0.24144 1.17426 0.81386 0.74561 0.57784 0.90679 0.95165 0.80751 0.13809 0.21158 0.24998 1.17429 0.81389 0.74900 0.57339 0.90015 0.95661 0.80015 0.20203 0.21350 0.21614 1.17440 0.81410 0.75934 0.49941 0.92772 0.94212 0.74850 0.07303 0.04076 0.22437 1.17439 0.81416 0.76954 0.47740 0.86996 0.97228 0.75943 0.14446 0.16544 0.21815 1.17433 0.81379 0.76727 0.30467 0.91616 0.80772 0.85774 -0.04530 -0.04442 0.15242 1.17430 0.81378 0.76469 0.30068 0.91773 0.83141 0.83953 -0.01909 -0.06090 0.16112 1.17430 0.81418 0.75135 0.48933 0.93374 0.91855 0.80481 0.14436 -0.07127 0.25253 1.17431 0.81380 0.76766 0.30390 0.78000 0.96246 0.84922 0.03608 0.13089 0.19478 1.17431 0.81432 0.74873 0.67217 0.88756 0.95366 0.81847 0.14439 0.19399 0.12126 1.17431 0.81431 0.74813 0.67457 0.88107 0.92171 0.85747 0.14878 0.17062 0.14587 1.17430 0.81433 0.74980 0.66988 0.98067 0.95854 0.72130 0.20401 0.18024 0.06877 0.51870 0.29362 0.51908 0.26697 0.51847 0.23554 0.51871 0.29330 0.51612 0.25195 0.52128 0.27695 0.51606 0.24769 0.51194 0.24470 0.51773 0.25880 0.51377 0.24324 0.52180 0.25451 0.51809 0.21450 0.51075 0.19217 0.52112 0.24433 0.52281 0.23779 0.51866 0.24907 0.51775 0.25203 0.51694 0.24780 0.51880 0.26208 0.51738 0.24813 0.51902 0.25991 0.51700 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159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13254 0.85914 0.97690 0.86891 1.31826 1.07928 0.96676 0.41836 0.25194 0.33118 1.13233 0.85941 0.94260 0.90633 1.07504 1.11998 1.23338 0.24030 0.35502 0.41817 1.13233 0.85941 0.94058 0.91758 1.20444 1.05410 1.16641 0.35561 0.26342 0.41107 1.13232 0.85943 0.93750 0.92179 1.04429 1.36100 1.02338 0.29085 0.47408 0.26232 1.15938 0.83086 0.82856 0.76396 0.88703 0.94059 1.18873 0.04671 0.07425 0.35089 1.15911 0.83116 0.81166 0.70535 0.97986 0.97688 1.13674 0.13885 0.10755 0.30227 1.15967 0.83042 0.87846 0.73843 1.01020 1.04838 0.89019 0.12395 0.22294 0.20305 1.17434 0.81417 0.73163 0.62572 0.86412 0.83347 0.93297 0.06034 0.11466 0.20501 1.17431 0.81416 0.73079 0.63782 0.88875 0.88249 0.86932 0.06392 0.14697 0.15435 1.17428 0.81417 0.73026 0.64647 0.88153 0.86669 0.89798 0.07060 0.12269 0.17160 1.17427 0.81418 0.73060 0.64843 0.86332 0.82563 0.96162 0.06715 0.11379 0.20962 1.17428 0.81410 0.72728 0.67524 0.81847 0.91257 0.92695 0.04704 0.15268 0.19729 1.17441 0.81423 0.77520 0.25735 0.84828 0.88870 0.81182 -0.00732 0.07097 0.12127 1.17464 0.81370 0.78948 0.36756 0.91965 0.84756 0.68738 0.06073 0.09015 0.16240 1.17435 0.81384 0.75071 0.47427 0.89842 0.90523 0.80452 -0.07998 -0.29300 0.16454 1.17430 0.81420 0.74678 0.49890 0.89668 0.89253 0.85040 0.05012 0.17227 0.22932 1.17432 0.81390 0.74479 0.60931 0.91440 0.92324 0.79506 0.13606 0.16412 0.23879 1.17434 0.81394 0.74880 0.59889 0.90332 0.93985 0.78104 0.16769 0.19808 0.21102 1.17445 0.81414 0.75985 0.50962 0.90413 0.90019 0.78757 0.06916 0.10400 0.15714 1.17444 0.81420 0.76921 0.48803 0.85456 0.92495 0.79750 0.14993 0.17171 0.20268 1.17443 0.81385 0.76498 0.36550 0.89726 0.80610 0.83493 -0.09437 0.00519 0.18478 1.17441 0.81385 0.76322 0.35247 0.93718 0.78980 0.81436 -0.09126 -0.00288 0.17967 1.17434 0.81424 0.74923 0.51010 0.91500 0.88203 0.83220 0.15567 -0.01382 0.20303 1.17439 0.81386 0.76010 0.36994 0.76497 0.92701 0.85333 0.01518 0.07964 0.19964 1.17437 0.81431 0.74820 0.69376 0.76682 0.98469 0.87531 0.10518 0.20921 0.15179 1.17438 0.81431 0.74696 0.69685 0.84600 0.89443 0.88559 0.14078 0.16020 0.16829 1.17438 0.81429 0.74741 0.69965 0.96574 0.97934 0.67767 0.20103 0.20019 0.06447 0.50961 0.30698 0.51527 0.27709 0.51134 0.23594 0.51016 0.30500 0.51077 0.26589 0.51714 0.28607 0.51135 0.26885 0.50464 0.22416 0.50440 0.28237 0.50970 0.25442 0.51708 0.26962 0.51321 0.22108 0.50458 0.19331 0.51623 0.25660 0.51760 0.25168 0.51407 0.25974 0.50840 0.23221 0.51382 0.25305 0.51268 0.26984 0.50953 0.23700 0.51261 0.26406 0.51374 0.25348 0.51199 0.25086 0.51390 0.25548 0.50943 0.23376 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 49 50 51 52 O O O O 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 H H -0.203280 -0.282555 -0.304958 -0.306966 -0.070963 -0.149436 -0.105706 -0.356437 -0.362874 -0.376265 -0.408609 -0.445908 0.245087 0.086740 0.387088 -0.325506 -0.514001 -0.536969 -0.180259 -0.347230 0.247349 0.269168 -0.222029 0.041944 -0.523647 -0.527793 -0.524172 0.183404 0.207645 0.252717 0.184841 0.223335 0.196789 0.219798 0.271205 0.213224 0.235872 0.213297 0.265713 0.302109 0.227170 0.230726 0.226184 0.259389 0.233125 0.217479 0.253470 0.223331 0.232787 0.237148 0.230616 0.256812 0.00000 -1.88036398e+00 -2.05463240e+00 6.87303880e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7794 -5.2224 0.1747 7.0814 -126.3946 -156.6247 -158.7593 -3.4037 -2.2359 5.7524 20.8649 -9.3651 -11.4998 -3.4037 -2.2359 5.7524 -240.6000 -34.4939 -6.7087 -4.8470 -81.0987 22.8958 -40.2179 7.4199 -16.3391 25.8950 -20809.5309 -1913.1030 -848.1234 16.2239 39.5700 434.8624 138.7944 -142.3193 134.6305 -3945.2747 -3901.7123 -468.5759 56.6576 17.0458 101.8501 0 -1240.59901 5.415E-9 1.501E-5 15.512545,-6.9627597,-8.5497852,-2.5305306,-1.6623264,4.2767366 C01 [X(C20H25N3O4)] -1.880364 -2.0546324 0.0687304 @ -0.000014807 -0.000024137 0.000009804 0.000017784 -0.000019255 0.000017447 -0.000003745 0.000006031 0.000026298 0.000045481 0.000024048 -0.000017227 0.000013308 0.000013897 0.000004321 -0.000006564 -0.000005434 -0.000010851 -0.000000763 0.000002656 0.000003105 -0.000004993 0.000002310 -0.000007679 -0.000022995 -0.000007109 -0.000020904 0.000013662 0.000020160 0.000022213 0.000024829 -0.000007302 0.000006060 -0.000033687 -0.000000769 -0.000030509 0.000014766 -0.000001712 -0.000012280 0.000072198 0.000031255 -0.000005248 -0.000062743 -0.000012790 0.000000321 -0.000025635 0.000007256 0.000002896 0.000013838 0.000007781 0.000003770 0.000045002 -0.000019199 -0.000000586 0.000011015 0.000002578 0.000005531 -0.000003892 0.000004249 0.000006290 -0.000017162 0.000033014 -0.000012575 0.000029314 -0.000002627 -0.000013676 0.000001555 -0.000005454 0.000000444 -0.000057367 -0.000012483 0.000006063 -0.000015687 -0.000001707 -0.000021925 -0.000004912 -0.000010972 -0.000023417 -0.000010344 -0.000017054 0.000015053 0.000000165 -0.000004542 0.000011822 0.000003964 -0.000001880 -0.000000167 -0.000000076 0.000001343 0.000003004 0.000003070 -0.000000876 0.000011806 0.000003207 -0.000001876 -0.000002441 0.000001805 -0.000009220 -0.000001200 -0.000003566 -0.000001749 -0.000000862 -0.000005474 0.000001927 -0.000001795 -0.000005490 0.000004024 0.000016699 0.000007632 0.000002441 0.000007233 0.000000628 -0.000006936 0.000007403 -0.000008522 -0.000005592 -0.000003453 -0.000009815 0.000004133 -0.000001763 -0.000001116 -0.000001175 0.000003240 -0.000001291 0.000001295 0.000001280 0.000000721 0.000001182 0.000003038 0.000001005 0.000001566 -0.000000454 0.000002242 0.000001583 -0.000006833 0.000000976 -0.000004761 -0.000000430 -0.000002306 -0.000000388 0.000004037 0.000000446 0.000001276 0.000002792 -0.000001389 -0.000002196 0.000001055 -0.000005572 0.000004499 -0.000002971 -0.000000693 0.000004113 -0.000000149 0.000001994 0.000004576 -0.000003632 346.23169999999976 AuxInfo=1/0/N:25,26,27,19,23,16,20,8,9,10,11,18,17,12,15,14,21,22,13,24,7,5,6,1,2,3,4/E:(1,2)(8,9)(10,11)(12,13)(17,18)(25,26)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52O1OOONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s6s7;s1s12;s14;s13;s15;s15;s16;s7;s2s18;s3s17;s19s20;s4s21s22;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000028079 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H25N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.23169999999976 0 1 AuxInfo=1/0/N:25,26,27,19,23,16,20,8,9,10,11,18,17,12,15,14,21,22,13,24,7,5,6,1,2,3,4/E:(1,2)(8,9)(10,11)(12,13)(17,18)(25,26)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52O1OOONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s6s7;s1s12;s14;s13;s15;s15;s16;s7;s2s18;s3s17;s19s20;s4s21s22;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7775.inp" -scrdir="/scratch/" chk=000028079-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 000028079 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 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 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 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 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| 0.000334 0.000063 0.074014 0.023956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.748204e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2322.4082183126 320 748 320 99 99 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 52 52 52 1.00e+00 60 F C20H25N3O4 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 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:25,26,27,19,23,16,20,8,9,10,11,18,17,12,15,14,21,22,13,24,7,5,6,1,2,3,4/E:(1,2)(8,9)(10,11)(12,13)(17,18)(25,26)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52O1OOONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s6s7;s1s12;s14;s13;s15;s15;s16;s7;s2s18;s3s17;s19s20;s4s21s22;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5360025 0.0540216 0.0513636 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= 22578 NPrTT= 115123 LenC2= 16313 LenP2D= 49672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.21D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 291 291 292 292 292 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1240.23071969902 -1240.35094121125 -0.120221512235 -1240.45566938579 -0.104728174536 -1237.74902863584 2.706640749946 -1240.28165295001 -2.532624314164 -1240.57870888076 -0.297055930754 -1240.59583130334 -0.017122422581 -1240.59840344743 -0.002572144087 -1240.59894811832 -0.000544670892 -1240.59897140136 -0.000023283036 -1240.59898440146 -0.000013000103 -1240.59898528626 -0.000000884802 -1240.59898558152 -0.000000295255 -1240.59899031572 -0.000004734205 -1240.59899051657 -0.000000200850 -1240.59899051980 -0.000000003230 -1240.59899052007 -0.000000000267 -1240.59899052004 0.000000000028 -1240.59899052011 -0.000000000065 -1240.59899052 19 1.234656419657e+03 -7.539053749827e+03 2.741390121337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 402653184 MDV= 402442319 LenX= 402442319 LenY= 402339478 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652340 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= 590000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 7.42D+02 1.25D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 2.77D+02 2.39D+00. 156 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 6.97D-01 6.70D-02. 156 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 3.52D-04 1.08D-03. 99 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 3.68D-08 2.22D-05. 9 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 4.41D-12 2.08D-07. 2 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 1.73D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 734 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.709 -4.660 237.189 -10.229 -10.297 170.532 621.307 -1.930 484.373 -22.297 -21.396 303.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8794S 2017-04-29T22:19:30.000+02:00 -18.79928 -18.79392 -18.78631 -18.75499 -14.01347 -13.99461 -13.97660 -9.99128 -9.97758 -9.97615 -9.97509 -9.96584 -9.95309 -9.95090 -9.94102 -9.93610 -9.93281 -9.92848 -9.92684 -9.92239 -9.92131 -9.91270 -9.91014 -9.90997 -9.90912 -9.89989 -9.89145 -0.98238 -0.96311 -0.95293 -0.95138 -0.88429 -0.84970 -0.81892 -0.79018 -0.71612 -0.71222 -0.69851 -0.69562 -0.69094 -0.66505 -0.65204 -0.62958 -0.62578 -0.60814 -0.59156 -0.56833 -0.55337 -0.54967 -0.54378 -0.50527 -0.49807 -0.48035 -0.47478 -0.46684 -0.45140 -0.43894 -0.43847 -0.43701 -0.42769 -0.42630 -0.42226 -0.41392 -0.41284 -0.40369 -0.40269 -0.39961 -0.39345 -0.39299 -0.38801 -0.38421 -0.37999 -0.37373 -0.36111 -0.36104 -0.34927 -0.34478 -0.34039 -0.33507 -0.33328 -0.32311 -0.31739 -0.31538 -0.31078 -0.30817 -0.30246 -0.29990 -0.28739 -0.26546 -0.25522 -0.24926 -0.23978 -0.23440 -0.21606 -0.20561 -0.20396 -0.19134 -0.17132 -0.16131 -0.09673 -0.04496 -0.04310 -0.01761 -0.01419 0.01508 0.04197 0.05193 0.06871 0.07610 0.08182 0.09037 0.10000 0.10187 0.10475 0.10959 0.11342 0.11429 0.11698 0.12373 0.12738 0.13033 0.13622 0.13968 0.14175 0.14713 0.14988 0.15024 0.15541 0.15960 0.16097 0.16315 0.17041 0.17139 0.17721 0.17775 0.17918 0.18211 0.18299 0.19206 0.19688 0.19953 0.20179 0.20814 0.21190 0.21558 0.22086 0.22353 0.22550 0.22840 0.23600 0.24026 0.24577 0.25178 0.25312 0.25818 0.26541 0.26981 0.27741 0.28021 0.28607 0.28767 0.29369 0.29927 0.30292 0.30598 0.30889 0.31258 0.31522 0.32282 0.33100 0.33526 0.33787 0.34227 0.34500 0.35365 0.35943 0.36302 0.36572 0.36711 0.37450 0.37916 0.38953 0.39470 0.39746 0.40118 0.40756 0.41053 0.41529 0.41673 0.42173 0.43184 0.43481 0.43922 0.44660 0.44864 0.45927 0.46830 0.47159 0.47861 0.48496 0.49058 0.49919 0.51004 0.51189 0.53389 0.55214 0.55522 0.56601 0.56880 0.57605 0.58438 0.59763 0.59948 0.60779 0.61550 0.62250 0.63441 0.64617 0.65218 0.66868 0.69654 0.70712 0.72817 0.73972 0.74279 0.76549 0.76793 0.78908 0.80409 0.81523 0.83068 0.83814 0.84565 0.84865 0.86095 0.86921 0.87770 0.88147 0.89804 0.90059 0.90139 0.90998 0.92240 0.92867 0.93837 0.94222 0.95334 0.96071 0.97058 0.97931 0.98311 1.00062 1.00564 1.02973 1.04093 1.05339 1.05697 1.06681 1.07400 1.08818 1.09715 1.09848 1.11375 1.11755 1.11835 1.13195 1.13400 1.14107 1.14805 1.15615 1.16436 1.17324 1.17754 1.17888 1.19557 1.19866 1.21464 1.21998 1.24918 1.27095 1.30866 1.33710 1.38438 1.40955 1.42194 1.46998 1.52069 1.57081 1.58721 1.67317 1.70429 1.73289 1.76383 22.29399 22.33005 22.50176 22.50687 22.50795 22.52169 22.52397 22.52536 22.55855 22.56922 22.58086 22.60244 22.62397 22.63864 22.64386 22.67359 22.68308 22.71456 22.74270 22.78372 31.52131 31.56111 31.59194 41.52913 41.54578 41.54886 41.56586 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 49 50 51 52 O O O O 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 H H -0.203333 -0.282520 -0.304966 -0.306835 -0.071120 -0.149484 -0.105634 -0.356370 -0.362767 -0.376242 -0.408601 -0.445697 0.245004 0.086781 0.387311 -0.325485 -0.514071 -0.537052 -0.180242 -0.347277 0.247429 0.269355 -0.222002 0.041415 -0.523633 -0.527774 -0.524157 0.183416 0.207659 0.252672 0.184774 0.223294 0.196790 0.219820 0.271203 0.213184 0.235841 0.213275 0.265712 0.302102 0.227167 0.230725 0.226193 0.259391 0.233119 0.217489 0.253480 0.223330 0.232771 0.237172 0.230584 0.256805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N C C C C C C C C C C C C C C C C C C C C -0.203333 -0.282520 -0.304966 -0.306835 -0.071120 -0.149484 -0.105634 0.034705 0.074679 0.043841 0.082423 0.003329 0.245004 0.086781 0.387311 -0.112210 -0.248359 -0.234950 0.046925 -0.116551 0.247429 0.269355 0.004192 0.041415 0.186366 0.181807 0.200404 0.00000 1.81470447e+00 2.08006100e+00 -3.76160998e-01 4.07709387e+02 -4.65982511e+00 2.37188642e+02 -1.02288462e+01 -1.02970660e+01 1.70531814e+02 -4.3994 -0.0005 0.0007 0.0010 2.3246 9.4467 11.1475 21.0018 27.1604 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0892 20.7274 27.0932 42.6564 57.4823 63.4770 72.4207 78.1790 84.7856 93.7248 104.7197 125.8225 143.1795 146.9370 159.7406 164.3953 166.7449 182.8939 198.7257 211.5751 229.8608 245.3559 254.9330 281.5167 298.0368 308.1990 320.5059 336.6957 360.1307 381.2485 395.1813 410.0504 417.3512 459.9575 470.6560 489.8507 508.0122 515.5840 522.1284 542.6678 593.3560 608.5345 623.4584 634.7715 646.3733 673.7425 725.8492 729.7163 738.6755 766.5366 773.6040 786.4688 838.0750 844.0797 852.6990 864.9322 877.2223 918.4034 927.2386 937.0880 941.6475 945.4988 950.8820 955.4211 974.5537 993.2841 1008.3065 1030.3950 1041.6415 1045.4965 1052.2115 1055.9298 1090.4840 1098.8348 1111.6059 1112.1088 1114.3768 1124.2203 1139.8062 1149.7278 1154.1885 1158.8576 1166.9464 1170.4443 1183.6026 1196.5196 1204.5743 1216.7288 1237.0774 1254.6203 1274.7317 1295.7407 1300.7483 1303.8780 1330.4224 1332.4886 1341.6798 1360.0159 1361.8599 1364.3247 1382.3324 1392.7423 1393.7985 1416.4392 1425.8226 1435.2651 1436.7764 1438.3880 1454.1160 1454.2775 1457.2711 1458.5418 1460.4897 1461.7372 1464.3481 1469.5968 1476.6461 1483.6509 1485.8638 1489.3853 1550.5166 1556.3063 1589.0819 1598.8641 1609.8514 2807.0046 2844.5256 2860.8619 2953.3030 2967.7821 2974.9291 2978.2217 2983.4710 2998.0335 3021.4482 3073.8071 3082.8997 3084.9146 3085.7823 3091.2141 3102.6354 3116.4315 3124.4295 3127.2176 3129.8704 3132.5753 3162.9834 3166.8189 3172.0339 3175.3058 5.5710 5.2714 3.9909 5.0631 3.4601 3.6030 3.4416 4.4136 2.8580 3.1137 4.0077 2.8738 4.0490 1.6559 1.5745 1.4461 1.2044 3.4895 3.8376 3.0206 4.2031 4.9172 1.9950 5.1406 2.2190 4.8146 4.4205 5.5968 5.4054 6.0902 2.1764 3.4264 6.0372 2.7397 3.8637 5.0671 2.7907 4.1380 5.1001 5.6972 5.0234 3.5681 3.5763 3.8720 3.7941 4.5060 1.6778 4.6502 4.8966 2.5612 3.9213 4.3767 1.5723 1.4128 5.6806 4.2279 1.9962 1.5694 4.1035 8.8662 1.4184 2.2141 4.9767 5.8454 1.3203 2.2097 2.8935 4.2188 2.6812 2.5170 1.7906 2.0750 1.7481 2.1543 1.3271 1.2371 1.2436 2.8189 2.9010 1.3766 1.4353 1.4777 2.5719 1.1443 2.1407 2.0190 1.1020 1.5309 1.4489 1.3476 1.6449 3.1306 1.8617 1.5523 1.7535 1.6893 1.8665 2.4283 1.4335 2.1138 1.5210 2.5893 2.0486 1.3467 2.1554 1.2497 1.2597 1.3163 1.1439 1.3100 1.1369 1.0535 1.0708 1.1251 1.3976 1.1960 1.0590 1.0541 1.0568 2.8926 5.1591 7.7138 7.3904 6.0685 8.4710 1.0699 1.0706 1.0700 1.0694 1.0690 1.0312 1.0334 1.0294 1.0837 1.0892 1.1037 1.0892 1.1010 1.1038 1.0913 1.0929 1.0893 1.1030 1.1036 1.1043 1.0884 1.0924 1.0913 1.0919 1.1001 0.0004 0.0013 0.0017 0.0054 0.0067 0.0086 0.0106 0.0159 0.0121 0.0161 0.0259 0.0268 0.0489 0.0211 0.0237 0.0230 0.0197 0.0688 0.0893 0.0797 0.1308 0.1744 0.0764 0.2400 0.1161 0.2694 0.2675 0.3738 0.4130 0.5216 0.2003 0.3394 0.6196 0.3415 0.5043 0.7164 0.4243 0.6481 0.8192 0.9885 1.0420 0.7785 0.8190 0.9192 0.9340 1.2051 0.5208 1.4589 1.5742 0.8867 1.3827 1.5950 0.6506 0.5931 2.4335 1.8635 0.9050 0.7799 2.0787 4.5872 0.7410 1.1662 2.6512 3.1438 0.7388 1.2845 1.7332 2.6390 1.7140 1.6210 1.1680 1.3631 1.2248 1.5326 0.9662 0.9015 0.9099 2.0991 2.2206 1.0722 1.1265 1.1692 2.0635 0.9236 1.7670 1.7031 0.9421 1.3353 1.3064 1.2498 1.5748 3.0969 1.8558 1.5549 1.8287 1.7672 1.9796 2.6463 1.5664 2.3182 1.7124 2.9592 2.3448 1.5919 2.5817 1.5167 1.5322 1.6045 1.4250 1.6324 1.4225 1.3204 1.3457 1.4163 1.7657 1.5219 1.3605 1.3671 1.3747 3.7806 7.3077 11.0080 10.9953 9.1402 12.9346 4.9669 5.1037 5.1599 5.4953 5.5475 5.3768 5.4007 5.3987 5.7392 5.8587 6.1441 6.0993 6.1733 6.1926 6.1438 6.1985 6.2334 6.3441 6.3589 6.3735 6.2925 6.4392 6.4483 6.4733 6.5352 0.1756 0.6979 0.5421 0.2605 0.3087 3.4472 2.9056 2.3590 2.9821 4.2065 4.3447 3.2176 3.3221 0.5710 1.7317 2.2667 1.1435 7.1097 1.4558 2.5514 2.8288 16.7638 2.5714 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