Gaussian 09 GINC-KIMIK2021 CBGUSER 000170384 EM64L-G09RevD.01 6-Sep-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 298.2301999999998 0 1 AuxInfo=1/0/N:16,11,24,10,22,23,17,19,18,20,12,14,13,15,6,9,21,7,8,5,4,3,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:51OO1NCCCC3C3CCCC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s3s6;s5;s9;s7;s8;s7;s8;s10;s12;s13;s14;s15;s1s2;s17s19;s18s20;s21;s5;s6;s6;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s3;s3;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6231.inp" -scrdir="/scratch/" chk=000170384.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170384 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 16 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 5 21 21 9 41 42 5 6 7 8 10 25 9 26 27 12 14 13 15 11 28 16 29 30 31 32 33 17 34 18 35 19 36 20 37 38 39 40 22 43 23 44 22 45 23 46 24 47 48 49 50 51 1.4323 1.363 1.2236 1.4645 1.0196 1.0193 1.6009 1.5873 1.5589 1.5614 1.5454 1.0934 1.551 1.0965 1.1011 1.3624 1.3624 1.3613 1.3612 1.5319 1.0946 1.526 1.0936 1.095 1.0954 1.0958 1.0959 1.395 1.0834 1.3949 1.0819 1.3948 1.0787 1.3949 1.0791 1.0903 1.0987 1.0871 1.3947 1.0862 1.3949 1.0862 1.395 1.0863 1.3948 1.0863 1.4987 1.0861 1.0861 1.0938 1.0928 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 9 41 5 5 5 6 6 7 1 1 1 4 4 10 4 4 4 9 9 26 4 4 12 4 4 13 3 3 3 6 6 11 5 5 5 16 16 29 9 9 9 31 31 32 7 7 17 8 8 18 7 7 19 8 8 20 10 10 10 38 38 39 12 12 22 13 13 23 14 14 22 15 15 23 1 1 2 17 17 19 18 18 20 21 21 21 49 49 50 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 21 41 42 42 6 7 8 7 8 8 4 10 25 10 25 25 9 26 27 26 27 27 12 14 14 13 15 15 6 11 28 11 28 28 16 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 20 37 37 38 39 40 39 40 40 22 43 43 23 44 44 22 45 45 23 46 46 2 24 24 19 47 47 20 48 48 49 50 51 50 51 51 115.3986 109.8664 109.7323 106.0616 105.8163 106.9064 111.1385 113.6552 106.64 112.5321 110.5653 108.6493 108.3982 116.433 110.3917 101.8658 118.6126 112.18 107.52 107.2963 102.6072 107.7758 117.5489 117.5444 124.9067 117.4534 117.4602 125.0865 111.5009 108.224 108.6953 110.3039 109.6092 108.4347 111.9906 112.3758 110.956 107.5341 109.1635 104.4818 110.5009 111.0367 111.7836 107.4999 107.8608 107.9926 117.5471 124.3456 118.0717 117.4626 124.5242 117.9486 117.547 127.7302 114.6981 117.4597 128.7059 113.834 113.819 107.3391 113.0759 104.8585 113.131 103.5215 119.9973 120.0158 119.9848 119.9866 120.0246 119.9858 119.9983 120.0921 119.9081 119.9948 120.1276 119.8776 126.4558 109.4884 124.0559 120.0035 119.997 119.9991 120.0098 119.9906 119.9996 109.3532 109.8237 109.8628 108.5342 108.6052 110.6277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 21 21 21 5 5 41 41 41 42 42 42 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 6 6 8 8 5 5 6 6 7 7 1 1 1 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 3 3 3 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46 46 1 1 1 2 2 2 1 1 1 1 1 3 3 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 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 5 5 5 21 21 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 4 10 25 2 24 6 11 28 6 11 28 1 10 25 1 10 25 1 10 25 9 26 27 9 26 27 9 26 27 12 14 12 14 12 14 13 15 13 15 13 15 16 29 30 16 29 30 16 29 30 3 11 28 3 11 28 3 11 28 17 34 17 34 19 36 19 36 18 35 18 35 20 37 20 37 31 32 33 31 32 33 31 32 33 38 39 40 38 39 40 38 39 40 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 49 50 51 49 50 51 -177.3168 53.7495 -56.186 30.0011 -150.0209 -61.6877 59.802 177.3752 -177.928 -56.4383 61.1349 -179.9958 -55.3899 60.0633 58.5406 -176.8536 -61.4004 -64.6156 59.9903 175.4435 -65.4583 60.5662 178.8881 51.5465 177.5709 -64.1071 176.1264 -57.8492 60.4728 -152.2896 27.7431 91.3424 -88.6249 -30.0026 150.0301 59.8595 -120.1128 174.7284 -5.2439 -60.0058 120.0219 66.7915 -54.381 -170.9487 -58.7858 -179.9584 63.474 -178.9223 59.9051 -56.6625 -55.2526 -175.5269 65.1493 176.4117 56.1374 -63.1864 63.0023 -57.272 -176.5958 -179.978 -2.1939 -0.0134 177.7708 179.9859 1.9002 0.0213 -178.0644 -179.9786 3.0102 -0.0087 -177.0198 179.984 0.2277 0.014 -179.7423 178.639 59.4454 -61.2253 -59.1356 -178.3292 61.0001 60.8988 -58.2948 -178.9655 -45.8384 -161.3997 85.0684 78.0894 -37.472 -151.0038 -169.1151 75.3235 -38.2083 0.0073 179.4874 -177.9194 1.5607 -0.0014 -179.3682 177.2111 -2.1557 -0.023 -179.5737 178.3106 -1.2402 -0.0092 -179.9672 179.7828 -0.1751 -0.0102 179.7861 -179.4904 0.3058 0.0054 -179.8708 179.3724 -0.5038 0.0182 -179.778 179.5698 -0.2264 0.0001 179.8763 179.9582 -0.1656 -178.8444 -59.8484 62.0493 1.1343 120.1303 -117.972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17963 LenP2D= 56770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.71D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00133 0.00280 0.00338 0.00347 0.00524 0.00769 0.00790 0.00858 0.01144 0.01711 0.01829 0.02050 0.02129 0.02156 0.02157 0.02157 0.02158 0.02158 0.02161 0.02164 0.02171 0.02251 0.02259 0.02377 0.02396 0.02438 0.02484 0.02535 0.02681 0.02991 0.03324 0.03508 0.03820 0.04163 0.04443 0.04648 0.04761 0.05073 0.05321 0.05441 0.05480 0.05606 0.05688 0.05700 0.07150 0.07248 0.07477 0.07621 0.08075 0.08974 0.09308 0.09770 0.12751 0.13125 0.15158 0.15773 0.15912 0.15944 0.15977 0.15990 0.15998 0.15999 0.15999 0.15999 0.16000 0.16001 0.16002 0.16003 0.16010 0.16019 0.16027 0.16042 0.16134 0.16237 0.16531 0.17226 0.17284 0.18722 0.19072 0.21823 0.21942 0.21994 0.22008 0.22043 0.22357 0.22758 0.23609 0.23918 0.24538 0.24974 0.25202 0.25599 0.26925 0.27125 0.28494 0.29066 0.29387 0.30068 0.32780 0.33358 0.33649 0.33701 0.34031 0.34071 0.34155 0.34176 0.34219 0.34290 0.34377 0.34430 0.34479 0.34502 0.34531 0.34638 0.34943 0.35188 0.35243 0.35255 0.35259 0.35263 0.35270 0.35447 0.35606 0.35979 0.36663 0.36722 0.38049 0.39194 0.40988 0.42076 0.42533 0.43168 0.43913 0.44127 0.44368 0.44772 0.46421 0.46489 0.46546 0.47177 0.49749 0.51101 0.52127 0.52599 0.53342 0.92854 RFO step: Lambda=-2.52905705D-08. 1 2 0.00050729 0.00000031 0.00000030 0.00000002 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 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 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2.08892 2.09838 2.10194 2.08679 2.09444 2.10659 2.08176 2.09479 2.10210 2.08470 2.09637 2.15944 1.92318 2.20046 2.07648 2.10359 2.10312 2.07518 2.10487 2.10308 1.91654 1.91437 1.92671 1.91030 1.92121 1.87423 -2.51604 1.50961 -0.51023 0.01763 -3.13859 -0.82095 1.34299 -2.88780 -3.10465 -0.94070 1.11169 3.09009 -1.04900 1.08436 1.02039 -3.11869 -0.98534 -1.07952 1.06458 -3.08525 -0.77246 1.33733 -2.94543 1.33147 -2.84193 -0.84150 -2.90915 -0.79936 1.20107 -2.95108 0.22348 1.27691 -1.83172 -0.79928 2.37527 1.17473 -2.00341 -3.02603 0.07902 -0.96900 2.13605 0.84834 -1.27319 3.02944 -1.30648 2.85517 0.87462 2.85403 0.73250 -1.24806 -0.85771 -3.06904 1.19120 -2.99894 1.07292 -0.95002 1.30532 -0.90600 -2.92895 -3.11139 0.05040 -0.00057 -3.12196 3.12052 0.02467 0.01174 -3.08411 3.13788 -0.00659 0.03043 -3.11404 -3.13004 0.00637 -0.02453 3.11188 3.08462 0.99112 -1.09384 -0.99746 -3.09096 1.10727 1.03833 -1.05518 -3.14014 -0.90785 -2.98727 1.19610 1.18937 -0.89005 -2.98987 -3.08178 1.12199 -0.97783 -0.01086 -3.14135 3.11059 -0.01991 -0.01515 3.13343 3.12934 -0.00526 -0.01165 3.14016 3.08522 -0.04615 0.00337 3.14158 -3.13320 0.00501 0.01101 -3.13100 3.14145 -0.00056 -0.00700 -3.13735 3.12757 -0.00278 0.00003 -3.14115 3.13133 -0.00985 0.01279 -3.14004 -3.12540 0.00496 3.04348 -1.13976 0.92210 -0.11316 1.98679 -2.23454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.003074 0.000507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.171636e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 5 21 21 9 41 42 5 6 7 8 10 25 9 26 27 12 14 13 15 11 28 16 29 30 31 32 33 17 34 18 35 19 36 20 37 38 39 40 22 43 23 44 22 45 23 46 24 47 48 49 50 51 1.5048 1.3956 1.2533 1.4767 1.0251 1.0256 1.5678 1.5776 1.5634 1.5615 1.5503 1.106 1.5544 1.1054 1.1088 1.4211 1.4185 1.4233 1.419 1.5557 1.1094 1.5457 1.1074 1.1065 1.1075 1.1062 1.107 1.412 1.0966 1.409 1.0926 1.4134 1.0923 1.4159 1.0936 1.1037 1.1059 1.1016 1.4135 1.0961 1.4149 1.0962 1.4133 1.0962 1.4108 1.0963 1.5142 1.0959 1.0959 1.0995 1.1048 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 9 41 5 5 5 6 6 7 1 1 1 4 4 10 4 4 4 9 9 26 4 4 12 4 4 13 3 3 3 6 6 11 5 5 5 16 16 29 9 9 9 31 31 32 7 7 17 8 8 18 7 7 19 8 8 20 10 10 10 38 38 39 12 12 22 13 13 23 14 14 22 15 15 23 1 1 2 17 17 19 18 18 20 21 21 21 49 49 50 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 21 41 42 42 6 7 8 7 8 8 4 10 25 10 25 25 9 26 27 26 27 27 12 14 14 13 15 15 6 11 28 11 28 28 16 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 20 37 37 38 39 40 39 40 40 22 43 43 23 44 44 22 45 45 23 46 46 2 24 24 19 47 47 20 48 48 49 50 51 50 51 51 117.3369 114.5781 113.7193 112.1632 107.1119 111.5525 112.2911 108.4893 110.1928 107.1641 108.6275 107.3914 106.8319 118.5392 106.8494 108.0579 120.0817 108.73 107.3585 105.0502 108.5584 106.3031 118.1371 124.2022 117.6349 118.7038 123.9186 117.3466 112.5915 113.5979 106.4753 108.6111 108.2042 107.0701 117.384 105.9975 108.7119 108.6634 109.5257 105.9295 111.809 110.4064 110.5622 107.7483 108.1741 108.0078 121.6088 119.3171 119.0642 121.4921 118.8448 119.6629 120.995 120.627 118.3277 121.3664 120.9028 117.7302 110.8671 109.5901 112.5217 108.0146 107.5946 108.1055 120.083 119.6864 120.2276 120.4317 119.5642 120.0029 120.6979 119.2769 120.0227 120.4413 119.4453 120.1131 123.7262 110.1917 126.0761 118.974 120.5264 120.4995 118.899 120.5998 120.498 109.809 109.682 110.3975 109.4464 110.079 107.3882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 21 21 21 5 5 41 41 41 42 42 42 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 6 6 8 8 5 5 6 6 7 7 1 1 1 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 3 3 3 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46 46 1 1 1 2 2 1 1 1 1 1 3 3 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 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 5 5 5 21 21 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 4 10 25 2 24 6 11 28 6 11 28 1 10 25 1 10 25 1 10 25 9 26 27 9 26 27 9 26 27 12 14 12 14 12 14 13 15 13 15 13 15 16 29 30 16 29 30 16 29 30 3 11 28 3 11 28 3 11 28 17 34 17 34 19 36 19 36 18 35 18 35 20 37 20 37 31 32 33 31 32 33 31 32 33 38 39 40 38 39 40 38 39 40 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 49 50 51 49 50 -144.1662 86.4954 -29.234 1.012 -179.8346 -47.028 76.957 -165.4467 -177.8766 -53.8916 63.7046 177.0386 -60.1168 62.1178 58.4602 -178.6951 -56.4605 -61.8603 60.9843 -176.7811 -44.2537 76.6281 -168.7552 76.2927 -162.8255 -48.2088 -166.6724 -45.7906 68.8261 -169.0899 12.805 73.1578 -104.9473 -45.8032 136.0917 67.3035 -114.777 -173.3819 4.5375 -55.5264 122.393 48.5948 -72.9672 173.5451 -74.8651 163.5729 50.0852 163.51 41.9481 -71.5396 -49.1517 -175.852 68.2477 -171.8372 61.4626 -54.4377 74.7778 -51.9225 -167.8227 -178.267 2.8873 -0.036 -178.8817 178.7893 1.412 0.6755 -176.7018 179.7974 -0.3662 1.7411 -178.4225 -179.3487 0.3525 -1.4032 178.298 176.7338 56.7876 -62.6744 -57.1478 -177.0941 63.444 59.4831 -60.4632 -179.9251 -51.9977 -171.1392 68.5515 68.1722 -50.9694 -171.2786 -176.5413 64.3171 -55.9922 -0.6202 -179.9856 178.2284 -1.137 -0.8675 179.5331 179.2974 -0.3021 -0.6683 179.9153 176.7678 -2.6486 0.1923 179.998 -179.518 0.2877 0.6314 -179.3949 179.9934 -0.0329 -0.4 -179.7572 179.1978 -0.1595 0.0007 -179.973 179.4128 -0.5609 0.7316 -179.9105 -179.0729 0.2851 174.2982 -65.3927 52.7472 -6.5729 113.7361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:16,11,24,10,22,23,17,19,18,20,12,14,13,15,6,9,21,7,8,5,4,3,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:51OO1NCCCC3C3CCCC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s3s6;s5;s9;s7;s8;s7;s8;s10;s12;s13;s14;s15;s1s2;s17s19;s18s20;s21;s5;s6;s6;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s3;s3;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2566522 0.2277725 0.2014361 -9.92581 -9.92110 -9.89895 -9.89576 -9.89567 -9.89499 -9.89462 -9.89390 -9.88924 -9.88907 -9.88686 -9.88488 -9.88285 -9.88278 -9.88248 -9.87892 -9.87870 -9.87743 -9.86583 -1.02600 -0.94711 -0.81897 -0.79448 -0.77439 -0.74031 -0.70330 -0.68531 -0.68158 -0.67620 -0.66954 -0.66377 -0.63806 -0.61918 -0.57736 -0.55760 -0.54802 -0.53746 -0.53121 -0.52376 -0.50554 -0.48051 -0.46643 -0.44983 -0.44880 -0.43841 -0.43570 -0.41640 -0.40807 -0.40591 -0.40152 -0.39244 -0.38996 -0.38881 -0.38210 -0.37805 -0.37334 -0.36477 -0.35925 -0.35465 -0.35217 -0.35039 -0.34479 -0.33469 -0.33130 -0.32706 -0.31835 -0.31432 -0.30899 -0.30367 -0.29695 -0.29261 -0.28935 -0.28789 -0.28058 -0.26724 -0.26437 -0.23917 -0.22539 -0.22207 -0.21831 -0.21597 -0.20453 -0.16178 -0.04078 -0.03229 -0.02708 -0.01297 -0.01192 0.05521 0.07088 0.08347 0.08758 0.09056 0.09752 0.10284 0.10639 0.11195 0.11751 0.12506 0.12824 0.13215 0.13777 0.13939 0.14048 0.14711 0.14880 0.15228 0.15328 0.15904 0.16432 0.16599 0.17074 0.17279 0.17886 0.18354 0.18575 0.18793 0.19539 0.19932 0.20241 0.20383 0.20997 0.21484 0.21983 0.22272 0.22459 0.23102 0.23903 0.24146 0.24525 0.25430 0.25783 0.26657 0.27236 0.27567 0.27737 0.28449 0.28563 0.29041 0.30020 0.30364 0.31158 0.31276 0.32383 0.32444 0.32578 0.33350 0.33962 0.34724 0.35651 0.36114 0.36589 0.37160 0.37848 0.38283 0.38703 0.38986 0.39351 0.40015 0.40509 0.40586 0.41557 0.42444 0.42695 0.43265 0.43572 0.44132 0.44226 0.45353 0.46225 0.47014 0.47738 0.48048 0.49504 0.50474 0.51367 0.51872 0.52220 0.52870 0.53424 0.54306 0.55422 0.55687 0.56529 0.56799 0.58998 0.59846 0.60721 0.61271 0.62166 0.62308 0.63645 0.65597 0.66147 0.66405 0.67833 0.68449 0.68975 0.70122 0.71213 0.71860 0.73629 0.74524 0.75756 0.76173 0.77071 0.77539 0.80078 0.82470 0.84026 0.86868 0.87933 0.88726 0.90284 0.91334 0.92621 0.93229 0.93481 0.95818 0.96811 0.97824 0.98497 0.99065 1.00516 1.02323 1.03317 1.03840 1.04452 1.05088 1.05619 1.06545 1.07053 1.07404 1.09161 1.09619 1.10673 1.11727 1.12935 1.13433 1.15839 1.17316 1.18484 1.18989 1.20509 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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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.3674 2.2815 -1.3383 2.6704 -134.2585 -147.0754 -136.6165 3.4618 -6.3912 -8.1642 5.0583 -7.7586 2.7003 3.4618 -6.3912 -8.1642 23.7217 56.5244 27.5302 -16.9324 -2.0796 14.6501 10.2119 3.3952 34.1050 3.9254 -3753.1148 -3274.9034 -2521.6008 -94.9748 -52.5627 -15.6299 -109.9212 32.7448 68.3355 -1052.9906 -957.9897 -928.8050 11.1783 8.9492 1.2540 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:16,11,24,10,22,23,17,19,18,20,12,14,13,15,6,9,21,7,8,5,4,3,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:51OO1NCCCC3C3CCCC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s3s6;s5;s9;s7;s8;s7;s8;s10;s12;s13;s14;s15;s1s2;s17s19;s18s20;s21;s5;s6;s6;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s3;s3;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2424381 0.2190803 0.2031912 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= 285 285 285 285 285 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17918 LenP2D= 56217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.65D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 287 288 288 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.65484464178 -1019.84709032119 -0.192245679409 -1020.05515876191 -0.208068440721 -1018.67830192429 1.376856837618 -1020.02441463613 -1.346112711837 -1020.19177326072 -0.167358624592 -1020.19203559020 -0.000262329475 -1020.19246566860 -0.000430078405 -1020.19249599243 -0.000030323830 -1020.19274652725 -0.000250534813 -1020.19275540490 -0.000008877651 -1020.19275311606 0.000002288834 -1020.19275598007 -0.000002864011 -1020.19275605389 -0.000000073821 -1020.19275605878 -0.000000004886 -1020.19275605914 -0.000000000362 -1020.19275605916 -0.000000000014 -1020.19275605919 -0.000000000038 -1020.19275606 18 1.016770065111e+03 -6.815256008738e+03 2.558586213875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44562696e-01 8.97600605e-01 -5.26531131e-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 8 8 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 1 1 1 -0.007910369 0.011694524 0.016855000 0.022409666 -0.018783179 -0.032788197 0.008757602 -0.004596406 0.002887256 -0.006192272 -0.018043157 -0.021068897 0.008368783 0.020355525 -0.039536413 0.028133916 -0.005516570 0.009968681 -0.064686122 0.001453093 -0.054384397 0.076142948 -0.038974128 -0.029403689 -0.003842451 0.004580739 -0.000214854 -0.009952696 0.014562791 0.007100590 -0.011562067 -0.003064176 -0.010873370 0.013411361 0.023134807 0.025527762 -0.025014020 0.000913012 0.038456691 0.039678906 -0.024155312 0.020518629 -0.031895775 0.040934262 -0.004365722 -0.019938650 -0.012566743 -0.023675484 0.005511736 0.011255296 0.011563443 -0.006802652 -0.004534121 0.011586523 0.006629931 -0.009300397 0.002355211 -0.009132935 0.011424774 -0.001700515 -0.020382103 -0.009542686 0.034723122 0.010196348 0.000613500 0.010333922 -0.013757761 0.007738328 0.003654763 0.000080211 -0.011348531 0.002705697 0.011821229 0.001356937 0.002158746 -0.004766124 -0.000726950 0.000082942 -0.002822597 0.005599692 0.002833902 0.000534303 -0.009106193 -0.001536215 0.006917536 -0.007241421 0.002735703 0.005430780 0.003571481 -0.004249292 -0.005564414 0.002055871 -0.008473745 0.005472671 -0.002329036 -0.002674480 0.000485133 0.006323629 0.003673636 -0.008472147 0.001765694 -0.003409384 0.006897021 -0.005603179 -0.002853693 -0.007500477 -0.001240639 -0.007767556 0.008936059 -0.004776515 -0.003900188 0.001550399 0.004591980 0.007285731 -0.006924414 -0.004385981 -0.004635058 0.000454534 0.008714735 0.007621386 -0.001267565 0.009168923 0.009800588 0.009437084 -0.007547663 -0.002896176 0.001063458 0.005055949 0.005143159 -0.003797124 -0.002015004 0.005682267 0.004630295 -0.005048857 0.000220925 -0.002641121 0.005861695 -0.002928202 0.005030815 -0.000042232 0.005243237 -0.005840104 0.003365426 0.002409316 -0.000459071 -0.004843795 -0.000147937 -0.001606714 0.003906186 0.007596801 -0.005250981 0.005334023 0.002757836 0.076142948 0.015658275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1020.26151869960 -1020.26153572693 -0.000017027329 -1020.26153558984 0.000000137083 -1020.26153577715 -0.000000187304 -1020.26153579708 -0.000000019928 -1020.26153580081 -0.000000003734 -1020.26153580110 -0.000000000294 -1020.26153580107 0.000000000035 -1020.26153580 8 1.014942813369e+03 -6.735127998831e+03 2.519575392781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794473 -18.754056 -13.967462 -10.024583 -9.950745 -9.932409 -9.930654 -9.911057 -9.908948 -9.903731 -9.902238 -9.901439 -9.900484 -9.899669 -9.899482 -9.898761 -9.898331 -9.897020 -9.894762 -9.893331 -9.893223 -9.892162 -9.884702 -9.871691 -0.998219 -0.922264 -0.805174 -0.781703 -0.765211 -0.738706 -0.699746 -0.680189 -0.674997 -0.668440 -0.666626 -0.662512 -0.639263 -0.613122 -0.578023 -0.547958 -0.540719 -0.535715 -0.530850 -0.521665 -0.506366 -0.476580 -0.463573 -0.445245 -0.443809 -0.434344 -0.426684 -0.414371 -0.406680 -0.405101 -0.396055 -0.390780 -0.387774 -0.385702 -0.379614 -0.375650 -0.367519 -0.363939 -0.360968 -0.356626 -0.356228 -0.349747 -0.334259 -0.331886 -0.326042 -0.320062 -0.317795 -0.312683 -0.311042 -0.302652 -0.300430 -0.294614 -0.291069 -0.286091 -0.281581 -0.276675 -0.263294 -0.248412 -0.224533 -0.220961 -0.219045 -0.217310 -0.203964 -0.171389 -0.041760 -0.036319 -0.034559 -0.030383 -0.023052 0.054616 0.059943 0.084800 0.090083 0.092350 0.096595 0.097142 0.100805 0.102341 0.108094 0.117288 0.125044 0.131261 0.133485 0.135389 0.137147 0.139594 0.140946 0.143683 0.147924 0.152849 0.159877 0.162660 0.165365 0.170334 0.172895 0.174299 0.180415 0.181707 0.182715 0.187780 0.194054 0.197647 0.202311 0.206022 0.210265 0.212198 0.220767 0.224840 0.225064 0.235162 0.237059 0.242709 0.248256 0.255877 0.263157 0.265096 0.266818 0.270118 0.281875 0.283706 0.288550 0.293077 0.293691 0.298695 0.307263 0.308268 0.318750 0.335996 0.340757 0.346230 0.349847 0.355580 0.355948 0.359908 0.366425 0.372401 0.374434 0.376249 0.380710 0.391046 0.393872 0.400434 0.407010 0.410307 0.417408 0.422357 0.426051 0.431390 0.436097 0.441309 0.445643 0.451542 0.455401 0.464898 0.472193 0.478231 0.482884 0.495999 0.498892 0.506510 0.513091 0.517410 0.524044 0.534979 0.537037 0.548835 0.574400 0.580004 0.589949 0.593495 0.604586 0.613457 0.624283 0.626216 0.634217 0.643727 0.644097 0.647109 0.658912 0.667834 0.673760 0.699988 0.703208 0.715969 0.719244 0.737898 0.753581 0.767985 0.794298 0.804391 0.845486 0.848957 0.864854 0.879785 0.881622 0.911874 0.917000 0.929731 0.933783 0.947166 0.954413 0.968080 0.976812 0.986681 0.996588 1.009484 1.013264 1.018158 1.030353 1.045945 1.054769 1.059030 1.071383 1.077430 1.080372 1.092752 1.101794 1.110282 1.113044 1.125424 1.136623 1.150255 1.163967 1.166745 1.175120 1.184562 1.200755 1.219441 1.231904 1.255278 1.275081 1.280783 1.291051 1.330245 1.344493 1.370702 1.385810 1.408796 1.446828 1.480315 1.508499 1.535716 1.564265 1.590803 1.699110 1.832538 22.327987 22.390763 22.401779 22.533549 22.564904 22.569314 22.578736 22.584728 22.593929 22.616327 22.631684 22.653886 22.660722 22.681015 22.689743 22.700288 22.709525 22.725157 22.791939 22.796861 22.804624 31.494886 41.543309 41.570187 29.115069 29.116977 22.048995 15.957878 15.958509 15.960325 15.957762 15.954626 15.954773 15.954784 15.955288 15.956003 15.956006 15.954029 15.955490 15.955610 15.955801 15.955428 15.954018 15.953729 15.957073 15.953616 15.956291 15.957122 2.477224 2.799411 1.650220 1.504452 1.492241 1.498481 1.487056 1.491078 1.493189 1.600994 1.595858 1.637422 1.517693 1.488421 1.449182 1.440727 1.428110 1.576942 1.501852 1.455726 1.495529 1.270136 1.034600 1.203394 1.243899 1.419000 1.347937 1.307509 1.298710 1.383275 1.331981 1.312196 1.248279 1.506026 1.190727 1.257178 1.286422 1.188527 1.184168 1.188097 1.317387 1.218050 1.135703 1.409875 1.347058 1.087547 1.498048 1.169770 1.327185 1.273822 1.339907 1.216491 1.353799 1.431561 1.481447 1.542297 1.609454 2.152144 1.456643 1.577823 1.711707 1.230018 1.261871 1.682728 2.029635 1.542629 1.371293 1.502641 1.442860 2.032869 1.122377 1.328212 1.328694 1.233614 1.426643 1.435367 1.169651 1.272805 1.284190 1.288132 1.242842 1.247719 1.258022 1.203385 1.275607 1.185824 1.209283 1.175231 1.265591 1.087811 1.353500 1.234239 1.250263 1.097127 1.143395 1.318639 1.529187 1.276682 1.450052 1.335723 1.441251 1.507504 1.628816 1.232947 1.219639 1.426584 1.294842 1.455108 1.432569 1.398607 1.216632 1.333631 1.205703 1.407822 1.411410 1.415409 1.186746 1.330303 1.566363 1.402104 1.564278 1.462595 1.468694 1.498088 1.463521 1.921374 1.410014 1.519091 1.480948 1.590688 1.905701 1.558654 1.686480 1.982868 1.777506 1.782245 1.892398 1.712171 1.940665 1.673176 2.231471 1.845949 1.937882 2.084103 2.019660 2.182020 2.019447 2.045114 1.874849 1.832027 2.024820 2.074492 2.001180 1.921318 2.072473 1.987013 2.270438 2.490224 2.430515 1.963571 2.036169 1.971780 2.316353 2.304095 2.050161 2.111209 2.100709 2.011355 2.117811 2.046742 1.966682 2.313887 2.180430 2.830158 2.018018 2.909000 2.539278 1.987339 2.026358 2.244834 2.076857 2.236495 2.099803 2.287321 2.778355 2.758554 2.334476 2.350557 2.501045 2.425334 2.675844 2.563705 2.699659 3.040140 3.008682 2.896708 2.927912 2.841323 2.824421 3.035644 2.856825 2.908612 2.872550 2.841019 2.804932 2.893169 2.947127 2.878430 2.896148 2.817964 3.064335 2.805646 2.756529 2.856631 2.661724 2.820463 2.725354 2.955043 2.839411 2.710882 2.833532 2.814209 2.724513 2.711784 2.700475 2.771534 2.828452 2.609876 2.687213 2.729825 2.870668 2.847214 2.774544 2.867078 2.871989 2.885044 3.148741 3.044470 3.073004 3.112055 3.229311 3.059722 3.174080 3.288310 5.105410 5.190983 57.407001 57.405402 57.405978 57.414848 57.408959 57.410095 57.407884 57.409923 57.405009 57.387929 57.393955 57.395713 57.390158 57.391478 57.385889 57.397265 57.399632 57.398307 57.403844 57.378083 57.388002 80.072676 105.842643 105.845228 1.014942813369D+03 PT21080.100S Wed Sep 6 16:28:32 2017 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 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 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13227 0.85934 0.94039 0.90255 1.27024 1.04397 1.15354 0.42654 0.16376 0.34876 1.13248 0.85919 0.97381 0.84548 1.10682 1.20375 1.08950 0.35807 0.35041 0.30048 1.15941 0.83093 0.84506 0.79194 0.91665 1.03154 1.11497 0.16487 0.27818 0.39452 1.17439 0.81360 0.71032 0.70427 0.86819 0.83327 0.86079 -0.07660 -0.05019 -0.02026 1.17440 0.81393 0.73565 0.61331 0.94299 0.85466 0.75914 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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 49 H 1S 2S 50 H 1S 2S 51 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 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 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13239 0.85926 0.94383 0.93200 1.23122 1.02372 1.16210 0.43014 0.19248 0.38374 1.13253 0.85915 0.97482 0.86266 1.02787 1.23926 1.10916 0.33394 0.39785 0.31348 1.15929 0.83116 0.83033 0.77998 0.97417 1.10039 1.00731 0.24830 0.40600 0.24092 1.17435 0.81365 0.71234 0.67006 0.85462 0.86065 0.86166 -0.04440 -0.09008 -0.00894 1.17448 0.81385 0.73556 0.67491 0.93453 0.83344 0.76006 0.12688 0.05943 0.01088 1.17430 0.81403 0.71772 0.69505 0.89616 0.88525 0.87404 0.16750 0.19302 0.10968 1.17442 0.81382 0.74901 0.45957 0.82410 0.91116 0.83449 0.08093 -0.21624 0.00068 1.17441 0.81379 0.74731 0.47003 0.84012 0.86499 0.86583 0.03258 -0.09595 -0.07341 1.17438 0.81410 0.72739 0.56379 0.82768 0.88398 0.86182 0.04355 0.12759 0.08177 1.17427 0.81415 0.72127 0.65397 0.85789 0.93232 0.87562 0.06341 0.17235 0.17937 1.17429 0.81423 0.72594 0.69757 0.90728 0.89213 0.89608 0.23270 0.18158 0.19298 1.17437 0.81399 0.75007 0.55202 0.85041 0.92052 0.84872 0.14600 0.21781 0.12080 1.17438 0.81395 0.75462 0.55173 0.85982 0.88822 0.86737 0.07165 0.20150 0.13670 1.17437 0.81393 0.75334 0.56330 0.83227 0.92653 0.85757 0.11390 0.21621 0.10575 1.17436 0.81399 0.74671 0.58197 0.86455 0.87438 0.88356 0.10638 0.15085 0.23621 1.17423 0.81434 0.72229 0.69789 0.85416 0.93295 0.92187 0.13581 0.24387 0.19535 1.17440 0.81411 0.75233 0.53789 0.83780 0.91943 0.85127 0.12185 0.09658 0.15208 1.17441 0.81409 0.75305 0.54274 0.86250 0.86521 0.88022 0.12509 0.06178 0.17964 1.17440 0.81410 0.75137 0.54158 0.84260 0.91784 0.84915 0.18238 0.08857 0.11472 1.17440 0.81409 0.75177 0.54194 0.85660 0.88189 0.86783 0.11109 0.18402 0.07461 1.17468 0.81400 0.81168 0.22937 0.76819 0.79587 0.86034 0.12707 0.07460 0.06036 1.17441 0.81415 0.75347 0.54564 0.84513 0.90198 0.85706 0.18729 -0.00806 0.18551 1.17442 0.81414 0.75422 0.54535 0.86878 0.86940 0.86544 0.17681 0.08752 0.09236 1.17417 0.81431 0.72607 0.72002 0.92558 0.93337 0.88568 0.20362 0.20775 0.17579 0.51036 0.18014 0.51682 0.28149 0.51317 0.26251 0.52060 0.26523 0.51282 0.25939 0.51522 0.27407 0.50998 0.28409 0.51088 0.27341 0.50945 0.28010 0.51630 0.23156 0.51427 0.22345 0.51899 0.22557 0.52054 0.24500 0.50956 0.26611 0.51136 0.28090 0.51197 0.23923 0.49809 0.21937 0.50330 0.22317 0.51667 0.26067 0.51666 0.26144 0.51671 0.25611 0.51669 0.26202 0.51625 0.25799 0.51615 0.25800 0.50576 0.24904 0.50260 0.24579 0.50386 0.25130 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 O O 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 H H H -0.290895 -0.250737 -0.577855 0.196091 -0.124033 -0.526760 0.368059 0.360293 -0.106048 -0.444609 -0.714788 -0.394714 -0.319942 -0.357193 -0.432959 -0.692772 -0.257754 -0.258719 -0.276706 -0.258253 0.283847 -0.256577 -0.248444 -0.766357 0.309501 0.201697 0.224320 0.214169 0.227794 0.210715 0.205931 0.215713 0.210448 0.252142 0.262285 0.255433 0.234456 0.224329 0.207739 0.248804 0.282544 0.273528 0.222659 0.221899 0.227181 0.221292 0.225755 0.225848 0.245196 0.251610 0.244833 0.00000 4.97902625e-02 7.49833019e-01 -9.45177334e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1266 1.9059 -0.2402 1.9251 -136.0712 -145.5776 -135.5465 2.8159 -2.9488 -9.0416 2.9939 -6.5125 3.5186 2.8159 -2.9488 -9.0416 33.3487 28.1448 27.8463 -25.3988 -1.4282 26.3750 16.4585 -6.4076 45.3523 3.3408 -3640.3321 -3294.4845 -2795.9178 18.3881 -57.6793 141.9634 -158.4620 18.0751 19.3549 -1069.7863 -958.0033 -998.1983 31.4643 29.5873 32.8680 0 -1020.2615358 7.147E-9 1.191E-5 2.2258931,-4.8418759,2.6159827,2.0935333,-2.1923512,-6.7221782 C01 [X(C21H27N1O2)] 0.0497903 0.749833 -0.0945177 @ 0.000011453 -0.000033040 -0.000005490 0.000017423 -0.000002421 -0.000011041 -0.000001868 -0.000003148 0.000005903 0.000012245 -0.000001990 -0.000012770 -0.000021459 0.000003677 -0.000038783 -0.000007407 -0.000004609 0.000010190 -0.000000337 -0.000009615 -0.000003792 -0.000004392 0.000004555 -0.000001589 -0.000038883 0.000032738 -0.000024002 0.000005689 0.000014676 0.000051786 -0.000013100 0.000006949 -0.000006968 -0.000008512 -0.000001472 -0.000005317 -0.000005229 -0.000009921 0.000023600 0.000004625 0.000008775 0.000000479 -0.000001251 -0.000007000 0.000010484 0.000011949 -0.000013721 -0.000013351 0.000001676 0.000005902 0.000005509 0.000000994 -0.000014272 0.000002803 -0.000000016 0.000006742 -0.000005958 -0.000010777 -0.000010761 0.000009571 0.000000562 0.000027139 0.000004775 0.000004061 0.000014376 -0.000000052 -0.000011373 -0.000013529 0.000004648 0.000017086 -0.000017977 -0.000007045 0.000014633 0.000011647 -0.000007119 -0.000008681 0.000001648 0.000006287 -0.000004382 0.000011411 -0.000001981 0.000014425 0.000008282 0.000002158 0.000007919 -0.000006864 0.000000279 0.000011965 -0.000008106 -0.000009487 -0.000010215 0.000010780 0.000001467 -0.000007939 0.000016547 0.000001703 -0.000011411 0.000012918 0.000001995 -0.000012142 0.000000927 0.000004370 0.000002701 -0.000006069 -0.000002563 0.000007638 0.000002395 -0.000002662 -0.000012723 -0.000002072 0.000000194 0.000006137 -0.000013039 0.000005946 0.000004378 -0.000005580 -0.000000459 -0.000010997 -0.000019107 0.000006153 0.000002622 0.000017057 -0.000000231 0.000007932 0.000014528 -0.000002818 -0.000005553 0.000006889 0.000000433 -0.000001239 -0.000015888 0.000005155 0.000011328 0.000009961 -0.000007237 -0.000014686 -0.000011831 0.000006728 0.000001565 0.000010088 -0.000002889 -0.000009453 -0.000018266 0.000007842 0.000022672 -0.000002018 -0.000004613 0.000014254 -0.000001819 -0.000000894 0.000016095 -0.000006468 -0.000001347 298.2301999999998 AuxInfo=1/0/N:16,11,24,10,22,23,17,19,18,20,12,14,13,15,6,9,21,7,8,5,4,3,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:51OO1NCCCC3C3CCCC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s3s6;s5;s9;s7;s8;s7;s8;s10;s12;s13;s14;s15;s1s2;s17s19;s18s20;s21;s5;s6;s6;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s3;s3;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000170384 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:16,11,24,10,22,23,17,19,18,20,12,14,13,15,6,9,21,7,8,5,4,3,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:51OO1NCCCC3C3CCCC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s3s6;s5;s9;s7;s8;s7;s8;s10;s12;s13;s14;s15;s1s2;s17s19;s18s20;s21;s5;s6;s6;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s3;s3;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7492.inp" -scrdir="/scratch/" chk=000170384-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000170384 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 16 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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 (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| 0.000414 0.000093 0.040124 0.012116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.027949e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2180.3482155024 294 684 294 88 88 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 51 51 51 1.00e+00 60 F C21H27NO2 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 0 298.2301999999998 AuxInfo=1/0/N:16,11,24,10,22,23,17,19,18,20,12,14,13,15,6,9,21,7,8,5,4,3,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:51OO1NCCCC3C3CCCC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s3s6;s5;s9;s7;s8;s7;s8;s10;s12;s13;s14;s15;s1s2;s17s19;s18s20;s21;s5;s6;s6;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s3;s3;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2424381 0.2190803 0.2031912 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= 19701 NPrTT= 99375 LenC2= 17918 LenP2D= 56217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.65D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 286 287 288 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.76891598905 -1019.94022220559 -0.171306216535 -1020.06134037159 -0.121118166007 -1018.99185515563 1.069485215962 -1020.15444406454 -1.162588908912 -1020.25222381352 -0.097779748978 -1020.26029697421 -0.008073160686 -1020.26132994250 -0.001032968295 -1020.26146571948 -0.000135776978 -1020.26150244952 -0.000036730043 -1020.26155187784 -0.000049428317 -1020.26155874134 -0.000006863496 -1020.26155276457 0.000005976770 -1020.26156055912 -0.000007794555 -1020.26156090524 -0.000000346115 -1020.26156091227 -0.000000007034 -1020.26156091264 -0.000000000367 -1020.26156091284 -0.000000000199 -1020.26156091285 -0.000000000008 -1020.26156091 19 1.014942788174e+03 -6.735127696549e+03 2.519575131959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 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= 820000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.78D+02 8.04D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 8.67D+01 1.86D+00. 153 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 3.18D-01 5.23D-02. 153 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 8.73D-05 1.08D-03. 84 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.58D-08 9.31D-06. 5 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.21D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 4.47D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 704 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.237 20.196 216.462 -6.275 -6.175 228.629 442.817 76.330 389.330 -5.211 -13.010 407.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11428S Wed Sep 6 17:16:32 2017 -18.79450 -18.75407 -13.96748 -10.02460 -9.95075 -9.93242 -9.93065 -9.91105 -9.90894 -9.90373 -9.90224 -9.90144 -9.90049 -9.89967 -9.89948 -9.89876 -9.89832 -9.89701 -9.89475 -9.89333 -9.89322 -9.89216 -9.88471 -9.87169 -0.99823 -0.92227 -0.80518 -0.78170 -0.76520 -0.73870 -0.69975 -0.68019 -0.67500 -0.66844 -0.66662 -0.66251 -0.63926 -0.61312 -0.57802 -0.54796 -0.54072 -0.53571 -0.53085 -0.52167 -0.50637 -0.47658 -0.46357 -0.44525 -0.44381 -0.43435 -0.42669 -0.41437 -0.40668 -0.40510 -0.39606 -0.39078 -0.38777 -0.38570 -0.37961 -0.37566 -0.36752 -0.36394 -0.36097 -0.35663 -0.35623 -0.34975 -0.33426 -0.33189 -0.32604 -0.32006 -0.31780 -0.31268 -0.31104 -0.30265 -0.30043 -0.29462 -0.29107 -0.28609 -0.28158 -0.27667 -0.26330 -0.24843 -0.22454 -0.22096 -0.21905 -0.21731 -0.20396 -0.17140 -0.04176 -0.03632 -0.03457 -0.03038 -0.02306 0.05461 0.05993 0.08480 0.09009 0.09236 0.09659 0.09714 0.10080 0.10235 0.10809 0.11728 0.12504 0.13126 0.13349 0.13539 0.13715 0.13960 0.14095 0.14369 0.14792 0.15284 0.15987 0.16265 0.16537 0.17032 0.17288 0.17429 0.18042 0.18170 0.18271 0.18777 0.19404 0.19765 0.20230 0.20602 0.21025 0.21219 0.22075 0.22483 0.22507 0.23516 0.23707 0.24271 0.24825 0.25587 0.26317 0.26510 0.26682 0.27013 0.28188 0.28372 0.28854 0.29307 0.29369 0.29871 0.30725 0.30826 0.31875 0.33599 0.34074 0.34621 0.34982 0.35558 0.35593 0.35990 0.36643 0.37239 0.37441 0.37623 0.38068 0.39111 0.39386 0.40043 0.40699 0.41030 0.41742 0.42234 0.42607 0.43138 0.43608 0.44131 0.44566 0.45155 0.45539 0.46491 0.47220 0.47823 0.48289 0.49600 0.49890 0.50649 0.51310 0.51741 0.52405 0.53498 0.53702 0.54884 0.57442 0.58001 0.58995 0.59353 0.60458 0.61345 0.62428 0.62621 0.63419 0.64373 0.64408 0.64707 0.65892 0.66783 0.67375 0.69998 0.70320 0.71597 0.71923 0.73790 0.75358 0.76799 0.79430 0.80440 0.84548 0.84896 0.86486 0.87980 0.88162 0.91187 0.91700 0.92973 0.93377 0.94717 0.95442 0.96806 0.97680 0.98667 0.99661 1.00949 1.01327 1.01816 1.03035 1.04593 1.05479 1.05903 1.07138 1.07743 1.08037 1.09276 1.10181 1.11029 1.11305 1.12544 1.13662 1.15027 1.16398 1.16677 1.17512 1.18457 1.20077 1.21944 1.23191 1.25528 1.27510 1.28079 1.29106 1.33024 1.34450 1.37069 1.38582 1.40880 1.44682 1.48032 1.50848 1.53574 1.56422 1.59077 1.69908 1.83252 22.32799 22.39075 22.40178 22.53355 22.56491 22.56932 22.57874 22.58473 22.59393 22.61633 22.63168 22.65389 22.66072 22.68102 22.68974 22.70029 22.70953 22.72516 22.79194 22.79687 22.80463 31.49487 41.54330 41.57016 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 O O 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 H H H -0.290841 -0.250705 -0.577865 0.195585 -0.123875 -0.526376 0.368195 0.360457 -0.106197 -0.444774 -0.714942 -0.394631 -0.320175 -0.357502 -0.432844 -0.692708 -0.257746 -0.258693 -0.276745 -0.258254 0.283814 -0.256595 -0.248453 -0.766304 0.309525 0.201615 0.224350 0.214179 0.227857 0.210731 0.205954 0.215744 0.210511 0.252167 0.262284 0.255607 0.234482 0.224332 0.207720 0.248797 0.282560 0.273538 0.222654 0.221872 0.227192 0.221300 0.225760 0.225845 0.245188 0.251608 0.244801 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 O N C C C C C C C C C C C C C C C C C C C C C -0.290841 -0.250705 -0.021767 0.195585 0.185649 -0.100412 0.368195 0.360457 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