Gaussian 09 GINC-KIMIK2025 CBGUSER 000202446 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:24,8,22,23,19,18,6,7,10,20,21,17,16,4,5,9,11,15,13,12,14,3,2,1/E:(3,4)(7,8)(10,11)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:51OONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s12;s2s13;s14;s12;s13;s16;s17s18;s15;s15;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12375.inp" -scrdir="/scratch/" chk=000202446.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202446 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 R53 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 11 12 14 48 4 5 9 6 25 26 7 27 28 8 29 30 8 31 32 33 34 10 35 36 11 37 38 39 40 13 16 14 17 15 41 20 21 18 42 19 43 19 44 45 22 46 23 47 24 49 24 50 51 1.4653 1.3808 1.4275 1.0015 1.5017 1.5022 1.4986 1.5381 1.1113 1.1115 1.5372 1.1127 1.1117 1.5337 1.1047 1.1085 1.5337 1.1082 1.105 1.1065 1.1053 1.5394 1.1104 1.1208 1.5234 1.1115 1.1089 1.1024 1.1031 1.4142 1.4 1.5157 1.398 1.5202 1.1212 1.402 1.401 1.3983 1.0846 1.4004 1.0911 1.396 1.0899 1.0875 1.398 1.0884 1.3973 1.0929 1.3983 1.0884 1.3987 1.0883 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 11 14 4 4 5 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 3 3 3 10 10 35 9 9 9 11 11 37 1 1 1 10 10 39 1 1 13 12 12 14 2 2 2 13 13 15 14 14 20 12 12 18 13 13 19 16 16 19 17 17 18 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 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 12 48 5 9 9 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 10 39 40 39 40 40 13 16 16 14 17 17 13 15 41 15 41 41 20 21 21 18 42 42 19 43 43 19 44 44 18 45 45 22 46 46 23 47 47 24 49 49 24 50 50 23 51 51 118.8105 111.6538 110.8342 110.6252 110.587 109.7403 107.8284 112.6772 109.3895 109.856 107.2579 109.865 112.633 107.8797 109.9385 109.581 106.8471 111.0954 109.6374 109.2902 110.5684 109.574 106.5632 111.0066 109.3957 109.5935 109.6247 110.5452 106.5689 109.8678 110.1704 110.2134 110.1156 110.2188 106.1977 108.4731 109.865 113.2735 109.5194 109.5291 106.1286 111.7208 109.8979 109.8688 109.798 110.2581 105.0897 103.0476 108.9156 107.6771 113.495 112.5814 110.6418 114.381 123.4852 122.0947 123.054 117.569 119.3751 112.3969 110.6969 100.6418 111.3646 110.2212 111.072 119.2271 121.1092 119.661 118.6804 121.3355 119.9781 121.1484 119.5722 119.2791 120.4366 119.5108 120.0523 120.056 119.7768 120.1669 120.0844 120.2983 119.6167 120.1274 119.8284 120.0423 120.1452 119.8566 119.998 120.1518 119.8746 119.9734 119.83 120.0806 120.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D132 D133 D134 D135 D136 D137 D138 D139 D140 12 12 12 11 11 48 48 48 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 1 1 16 16 1 1 13 13 12 12 12 17 17 17 12 12 14 14 2 2 13 13 41 41 14 14 21 21 14 14 20 20 12 12 42 42 13 13 43 43 16 16 44 44 15 15 46 46 15 15 47 47 20 20 49 49 21 21 50 50 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 12 12 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 39 40 13 16 13 15 41 6 25 26 6 25 26 7 27 28 7 27 28 10 35 36 10 35 36 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 11 37 38 11 37 38 11 37 38 1 39 40 1 39 40 1 39 40 14 17 14 17 18 42 18 42 2 15 41 2 15 41 19 43 19 43 20 21 20 21 20 21 22 46 22 46 23 47 23 47 19 44 19 44 18 45 18 45 17 45 17 45 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 51 168.8467 48.0489 -71.9728 -160.7172 21.5194 -57.0327 68.2004 -174.2794 60.004 179.0766 -62.7506 -176.9559 -57.8833 60.2896 -60.0695 62.8515 -179.4747 176.8683 -60.2107 57.4631 153.4473 33.7598 -84.7257 -83.3693 156.9433 38.4577 -57.6101 179.8785 63.4188 -175.7183 61.7703 -54.6894 66.7985 -55.7129 -172.1726 57.5879 -63.5172 179.9808 -66.9068 171.9881 55.4861 175.9474 54.8423 -61.6598 55.2043 -66.2834 176.8487 177.1755 55.6878 -61.1801 -65.6576 172.8547 55.9868 -55.1444 66.376 -176.7856 65.8259 -172.6537 -55.8153 -176.9833 -55.4629 61.3755 172.2296 50.0936 -65.0687 -67.8669 169.9971 54.8347 48.1387 -73.9973 170.8404 -70.5441 47.0749 173.737 51.6493 169.2682 -64.0697 166.9767 -75.4044 51.2577 4.1719 -176.331 -178.03 1.4671 176.498 -2.6139 -1.0972 179.7908 39.0675 -85.7996 150.4538 -140.4209 94.712 -29.0346 -0.8363 179.357 178.68 -1.1267 118.1674 -61.2381 -116.0187 64.5757 7.2437 -172.1619 -179.4652 0.24 -0.0508 179.6543 179.2986 -1.2032 -0.1044 179.3937 0.0739 -179.7366 179.1982 -0.6123 -0.1315 -179.9731 179.6757 -0.1659 0.5292 -179.6298 -179.6613 0.1797 0.1575 -179.9829 -179.5497 0.31 0.1537 179.9915 -179.3434 0.4944 -0.1085 179.905 -179.9679 0.0456 -0.0471 179.9395 -179.8847 0.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 306 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= 17026 LenP2D= 52425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.03D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00242 0.00459 0.00488 0.00527 0.00547 0.00687 0.00749 0.00953 0.01221 0.01448 0.01510 0.01564 0.01961 0.02001 0.02041 0.02094 0.02101 0.02105 0.02110 0.02112 0.02115 0.02117 0.02122 0.02125 0.02133 0.02172 0.02231 0.02395 0.02549 0.02984 0.03473 0.03652 0.03978 0.04237 0.04448 0.04682 0.04798 0.04892 0.04984 0.05386 0.05413 0.05749 0.05768 0.05851 0.06027 0.06422 0.06643 0.07067 0.07888 0.07962 0.07978 0.08501 0.08546 0.08873 0.08965 0.09100 0.09145 0.09336 0.11254 0.11962 0.12040 0.12241 0.12875 0.13800 0.15000 0.15113 0.15778 0.15911 0.15959 0.15991 0.16001 0.16007 0.16017 0.16043 0.16062 0.16254 0.18630 0.19802 0.20693 0.21168 0.21906 0.22000 0.22019 0.22110 0.22764 0.23200 0.23953 0.24010 0.24877 0.25262 0.26418 0.27370 0.28092 0.28399 0.28419 0.28857 0.28938 0.30412 0.30636 0.31303 0.31360 0.31672 0.31999 0.32147 0.32304 0.32435 0.32463 0.32541 0.32562 0.32754 0.32765 0.32798 0.32870 0.33009 0.33116 0.33144 0.33187 0.33349 0.33420 0.34630 0.34736 0.34840 0.34924 0.35009 0.35022 0.35071 0.35079 0.35203 0.35587 0.36746 0.38037 0.40884 0.41565 0.41962 0.42181 0.44009 0.44433 0.45589 0.45895 0.45952 0.46134 0.46263 0.47922 0.48489 0.55780 0.66838 RFO step: Lambda=-8.23035061D-09. 1 2 3 0.00169224 0.00000126 0.00000000 0.00000061 0.00000004 0.00000004 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 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 A95 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 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.79483 2.66180 2.78771 1.88468 2.81129 2.81187 2.80233 2.91401 2.09075 2.12225 2.91426 2.12349 2.08702 2.92148 2.09230 2.09247 2.92100 2.09217 2.09226 2.09744 2.09098 2.91768 2.09385 2.11684 2.89083 2.08856 2.09182 2.09843 2.09395 2.69386 2.66932 2.88662 2.66461 2.91527 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2.07281 2.66578 2.07047 2.06880 2.66986 2.06920 2.67159 2.07155 2.67293 2.07204 2.67188 2.07168 2.07120 2.07883 1.84714 1.93405 1.95729 1.96394 1.93754 1.88976 1.94037 1.91993 1.90166 1.87354 1.93934 1.92790 1.90384 1.90671 1.91745 1.86723 1.93306 1.90918 1.89662 1.93184 1.91198 1.88006 1.93379 1.89753 1.90795 1.91284 1.93135 1.87925 1.92076 1.90781 1.92947 1.90749 1.93023 1.86713 1.95961 1.88196 1.94627 1.89451 1.91641 1.86140 1.98447 1.93381 1.89007 1.88629 1.89533 1.87025 1.87386 1.90442 1.89981 1.95026 1.93243 1.90217 2.00603 2.16108 2.11599 2.09923 2.06085 2.12304 1.94075 1.94660 1.80338 1.98316 1.88690 1.89256 2.08525 2.12132 2.07582 2.08344 2.11156 2.08815 2.12053 2.07135 2.09131 2.10109 2.08330 2.09876 2.08438 2.09779 2.10100 2.10403 2.06910 2.11006 2.10393 2.08936 2.08984 2.09938 2.09016 2.09363 2.09891 2.08979 2.09448 2.08427 2.10004 2.09887 -2.98682 1.17973 -0.89420 3.02760 -0.12704 -1.00402 1.22931 -3.02432 1.04006 -3.13393 -1.07992 -3.03236 -0.92316 1.13085 -1.03771 1.08139 3.12902 3.03839 -1.12569 0.92194 2.76436 0.67821 -1.35968 -1.32429 2.87275 0.83486 -0.99405 -3.12800 1.10699 -3.08535 1.06389 -0.98431 1.14846 -0.98549 -3.03368 0.98878 -1.11436 3.12177 -1.14268 3.03737 0.99031 3.09723 0.99409 -1.05297 0.93738 -1.15763 3.07473 3.05804 0.96303 -1.08780 -1.15449 3.03369 0.98286 -0.93453 1.16068 -3.07143 1.15948 -3.02850 -0.97742 -3.05380 -0.95859 1.09248 -3.12094 1.03373 -1.01274 -1.04214 3.11254 1.06607 0.98651 -1.14200 3.09472 -1.17549 0.91209 3.03599 0.97915 3.06673 -1.09256 3.00245 -1.19316 0.93074 -0.00977 3.11902 -3.13869 -0.00989 -3.12840 0.00402 -0.00065 3.13178 0.95205 -1.26139 2.92017 -2.17629 1.89346 -0.20816 0.01459 -3.12689 -3.13998 0.00172 0.39668 -2.78825 2.60706 -0.57787 -1.57770 1.52055 3.10764 -0.03457 0.00825 -3.13396 -3.10398 0.04770 -0.00550 -3.13701 0.00687 3.14012 -3.12568 0.00757 -0.00867 3.13808 3.13280 -0.00363 -0.00234 3.13408 -3.13551 0.00091 -0.00556 3.14133 3.13666 0.00037 0.00005 -3.13853 3.13155 -0.00703 0.00001 -3.14074 3.13629 -0.00447 0.00273 -3.13970 3.14130 -0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.007502 0.001692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.681009e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 11 12 14 48 4 5 9 6 25 26 7 27 28 8 29 30 8 31 32 33 34 10 35 36 11 37 38 39 40 13 16 14 17 15 41 20 21 18 42 19 43 19 44 45 22 46 23 47 24 49 24 50 51 1.479 1.4086 1.4752 0.9973 1.4877 1.488 1.4829 1.542 1.1064 1.123 1.5422 1.1237 1.1044 1.546 1.1072 1.1073 1.5457 1.1071 1.1072 1.1099 1.1065 1.544 1.108 1.1202 1.5298 1.1052 1.1069 1.1104 1.1081 1.4255 1.4125 1.5275 1.41 1.5427 1.1062 1.4171 1.4172 1.4149 1.0939 1.4159 1.0969 1.4107 1.0956 1.0948 1.4128 1.095 1.4137 1.0962 1.4145 1.0965 1.4139 1.0963 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 11 14 4 4 5 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 3 3 3 10 10 35 9 9 9 11 11 37 1 1 1 10 10 39 1 1 13 12 12 14 2 2 2 13 13 15 14 14 20 12 12 18 13 13 19 16 16 19 17 17 18 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 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 12 48 5 9 9 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 10 39 40 39 40 40 13 16 16 14 17 17 13 15 41 15 41 41 20 21 21 18 42 42 19 43 43 19 44 44 18 45 45 22 46 46 23 47 47 24 49 49 24 50 50 23 51 51 119.1104 105.8346 110.8084 112.1574 112.5248 111.0082 108.2768 111.1758 110.0026 108.9586 107.3469 111.1139 110.4576 109.0841 109.2462 109.8673 106.9821 110.757 109.3894 108.6667 110.6837 109.5496 107.72 110.7971 108.719 109.3197 109.6001 110.6557 107.6738 110.0548 109.3076 110.5498 109.2897 110.5942 106.9795 112.2694 107.8326 111.5144 108.5498 109.8018 106.6512 113.7036 110.7947 108.2962 108.0756 108.5975 107.1553 107.3608 109.1133 108.8576 111.7435 110.7177 108.9856 114.9344 123.8231 121.2383 120.2759 118.0778 121.6421 111.1985 111.5332 103.3257 113.626 108.1108 108.4348 119.4769 121.5425 118.9349 119.3716 120.9839 119.6424 121.497 118.6797 119.8233 120.3839 119.3647 120.2496 119.4263 120.1949 120.3782 120.5521 118.5532 120.8947 120.5479 119.7138 119.7357 120.2859 119.7568 119.9567 120.2583 119.7363 120.0051 119.4193 120.324 120.2566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D131 D132 D133 D134 D135 D136 D137 D138 D139 12 12 12 11 11 48 48 48 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 1 1 16 16 1 1 13 13 12 12 12 17 17 17 12 12 14 14 2 2 13 13 41 41 14 14 21 21 14 14 20 20 12 12 42 42 13 13 43 43 16 16 44 44 15 15 46 46 15 15 47 47 20 20 49 49 21 21 50 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 12 12 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 39 40 13 16 13 15 41 6 25 26 6 25 26 7 27 28 7 27 28 10 35 36 10 35 36 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 11 37 38 11 37 38 11 37 38 1 39 40 1 39 40 1 39 40 14 17 14 17 18 42 18 42 2 15 41 2 15 41 19 43 19 43 20 21 20 21 20 21 22 46 22 46 23 47 23 47 19 44 19 44 18 45 18 45 17 45 17 45 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 -171.1466 67.5803 -51.249 173.4835 -7.2603 -57.531 70.431 -173.285 59.6069 -179.548 -61.8587 -173.7198 -52.8747 64.8146 -59.4724 61.9393 179.2569 174.0578 -64.5305 52.7872 158.3275 38.7992 -77.9676 -75.9307 164.541 47.7742 -56.9583 -179.2228 63.4235 -176.7797 60.9558 -56.3979 65.798 -56.4664 -173.8201 56.6536 -63.8486 178.8625 -65.4644 174.0333 56.7444 177.464 56.9618 -60.3271 53.6992 -66.3352 176.1617 175.2049 55.1705 -62.3326 -66.1554 173.8102 56.3071 -53.5336 66.5116 -175.9699 66.4435 -173.5113 -55.9928 -174.9592 -54.914 62.6045 -178.9005 59.148 -58.1024 -59.7918 178.2567 61.0063 56.4438 -65.5077 177.2419 -67.3412 52.2646 173.9537 56.1049 175.7108 -62.6001 172.0298 -68.3643 53.3248 -0.5521 178.7139 -179.8295 -0.5635 -179.2512 0.2231 -0.04 179.4343 54.551 -72.2723 167.3158 -124.6883 108.4884 -11.9235 0.834 -179.1598 -179.9105 0.0957 22.7117 -159.772 149.3596 -33.124 -90.4115 87.1049 178.0572 -1.9756 0.4757 -179.5571 -177.8501 2.73 -0.3206 -179.7405 0.3945 179.916 -179.0869 0.4346 -0.497 179.7986 179.4967 -0.2077 -0.1336 179.5702 -179.6508 0.053 -0.319 179.9877 179.7146 0.0213 0.0076 -179.8237 179.4274 -0.404 0.0 -179.9507 179.6927 -0.258 0.1546 -179.8947 179.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:24,8,22,23,19,18,6,7,10,20,21,17,16,4,5,9,11,15,13,12,14,3,2,1/E:(3,4)(7,8)(10,11)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:51OONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s12;s2s13;s14;s12;s13;s16;s17s18;s15;s15;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3154344 0.1502973 0.1157858 -9.94905 -9.91874 -9.90915 -9.90825 -9.90711 -9.90601 -9.90542 -9.90223 -9.90204 -9.90073 -9.89799 -9.89570 -9.89542 -9.89486 -9.89398 -9.88964 -9.88292 -9.88269 -9.88195 -0.99064 -0.92116 -0.83131 -0.78691 -0.77514 -0.73285 -0.71035 -0.70445 -0.67704 -0.67195 -0.67096 -0.66650 -0.62781 -0.60284 -0.57333 -0.55319 -0.54931 -0.54277 -0.53987 -0.52644 -0.52091 -0.49160 -0.48505 -0.47040 -0.45084 -0.44789 -0.43208 -0.42435 -0.41649 -0.41048 -0.40558 -0.40128 -0.39567 -0.39064 -0.38286 -0.37723 -0.37444 -0.37026 -0.36439 -0.35518 -0.35118 -0.34354 -0.33901 -0.33049 -0.32590 -0.31930 -0.31775 -0.31451 -0.30576 -0.30394 -0.29967 -0.29492 -0.28915 -0.28266 -0.27364 -0.26325 -0.26207 -0.25673 -0.22519 -0.22108 -0.21747 -0.20068 -0.19719 -0.16307 -0.04255 -0.03343 -0.02490 -0.01807 0.04745 0.06201 0.06936 0.08278 0.09712 0.09802 0.10197 0.10685 0.10853 0.10990 0.11230 0.11814 0.12259 0.12847 0.13111 0.13455 0.13641 0.13895 0.14182 0.14369 0.14637 0.14996 0.16335 0.16486 0.17272 0.17621 0.18471 0.18635 0.19039 0.19503 0.19737 0.19998 0.20336 0.20821 0.20857 0.21361 0.22028 0.22184 0.22570 0.22833 0.23449 0.23859 0.24150 0.24514 0.24731 0.25425 0.26650 0.26791 0.27330 0.27843 0.28053 0.28929 0.29168 0.29934 0.30230 0.30748 0.31567 0.31847 0.32485 0.32936 0.33643 0.33747 0.34645 0.35072 0.35158 0.36220 0.36444 0.36927 0.37246 0.37463 0.37924 0.38245 0.38367 0.38574 0.39626 0.40010 0.40434 0.40799 0.41113 0.42161 0.42329 0.42638 0.43358 0.43675 0.44659 0.44799 0.45560 0.46177 0.46325 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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 -0.0604 1.6375 -1.4956 2.2185 -137.9216 -131.9301 -142.2622 0.0969 -2.0973 -4.5481 -0.5503 5.4412 -4.8909 0.0969 -2.0973 -4.5481 -74.8916 0.9598 7.3356 -39.0385 9.7227 49.3600 -21.2266 -5.0555 -16.6241 24.0161 -8213.4841 -3445.3892 -993.6760 -263.4175 -255.2416 -19.7152 -32.9414 -243.7088 -21.2970 -1953.4137 -1581.0241 -735.1067 -44.1371 -43.3718 -18.9019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:24,8,22,23,19,18,6,7,10,20,21,17,16,4,5,9,11,15,13,12,14,3,2,1/E:(3,4)(7,8)(10,11)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:51OONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s12;s2s13;s14;s12;s13;s16;s17s18;s15;s15;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3421815 0.1351726 0.1093684 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= 283 284 284 286 286 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 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= 16889 LenP2D= 51740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.33D-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= 279 280 280 280 280 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.80940503428 -1019.93270882875 -0.123303794473 -1020.19332427015 -0.260615441395 -1020.20444898814 -0.011124717993 -1020.22384812548 -0.019399137336 -1020.22546551826 -0.001617392787 -1020.22553905681 -0.000073538545 -1020.22555163511 -0.000012578302 -1020.22570649288 -0.000154857769 -1020.22571532768 -0.000008834802 -1020.22571277044 0.000002557244 -1020.22571594001 -0.000003169569 -1020.22571601068 -0.000000070673 -1020.22571601127 -0.000000000592 -1020.22571601128 -0.000000000007 -1020.22571601132 -0.000000000042 -1020.22571601 16 1.015760939248e+03 -6.521066201187e+03 2.411888011043e+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. -2.37734402e-02 6.44240293e-01 -5.88422202e-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 0.010823927 0.001612562 -0.003022829 0.032885654 0.008397020 0.009885302 -0.008081449 0.001952418 0.017352674 0.004052551 0.003258959 -0.010201999 0.002237545 0.003876785 -0.010666212 0.004104009 0.004615979 0.002137007 -0.001474960 -0.005462444 -0.004220652 0.004818527 -0.003363818 0.000792550 0.006072682 -0.002251103 -0.007636484 0.005020155 0.007218769 -0.006811480 0.002002596 -0.009393365 -0.007091972 -0.006301845 -0.006502727 0.005273834 -0.007499471 0.000675474 0.004601481 -0.004763069 -0.004908755 0.004735145 -0.007748203 0.002165266 0.012587598 0.002265402 0.001705509 -0.001381973 -0.004047591 -0.002277366 0.004042574 -0.006512010 0.008761570 -0.003860447 -0.010464578 -0.000508878 0.003101277 -0.001722731 -0.001343197 0.003155354 0.005712607 0.007143441 -0.007501246 -0.004093402 -0.009028900 0.003219615 0.003745560 0.001331678 -0.006805550 -0.000254822 -0.009286438 -0.005620394 -0.001352477 -0.002487749 -0.000018841 -0.002911279 -0.002729205 0.003276208 -0.000956211 0.001540690 0.004248582 0.001702333 -0.000041834 0.003030075 0.000496749 0.000775537 0.002228550 -0.001959741 -0.000143755 -0.000293132 -0.000689427 0.001481661 0.000589589 -0.001232676 -0.001573494 0.000718954 -0.001937831 0.000234885 0.001492411 0.001206175 -0.000514771 -0.000329169 0.001838352 -0.002319348 -0.001340958 0.009797042 0.004476643 0.000357349 -0.003030338 0.003617367 0.001569551 -0.000222275 0.000610193 0.003232588 0.001235837 0.004227885 0.000424515 0.001594279 0.004277795 -0.003087475 -0.005322142 -0.000839528 -0.012939605 0.002837360 0.003973239 -0.004042644 -0.000332434 -0.002597566 0.002932614 -0.002217194 0.002939199 -0.001464155 -0.005062201 0.000754937 0.001293533 -0.001962524 0.000942556 0.005353943 -0.000139551 -0.000632435 -0.000448387 -0.012347911 -0.004930089 0.003587889 -0.001992179 -0.004773677 0.001592925 0.002183701 0.000074517 -0.004965171 -0.000000519 -0.004732092 -0.003062910 0.032885654 0.005511738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1020.24552658322 -1020.24562667406 -0.000100090842 -1020.24562730670 -0.000000632642 -1020.24549227254 0.000135034164 -1020.24549764734 -0.000005374801 -1020.24549573428 0.000001913061 -1020.24549819072 -0.000002456443 -1020.24549819581 -0.000000005087 -1020.24549819668 -0.000000000873 -1020.24549819683 -0.000000000141 -1020.24549819683 -0.000000000008 -1020.24549820 11 1.014928817698e+03 -6.450761812754e+03 2.377194320180e+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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1.13229 0.85941 0.93575 0.91947 0.99933 1.22242 1.21691 0.21267 0.41703 0.41460 1.13236 0.85944 0.94584 0.91660 1.04632 1.25574 1.13304 0.28539 0.46302 0.41210 1.15942 0.83084 0.83072 0.77070 0.94676 0.92364 1.13349 0.11873 0.04966 0.30767 1.17436 0.81419 0.73194 0.62544 0.85513 0.91891 0.84795 0.06567 0.18573 0.14950 1.17434 0.81420 0.73111 0.63278 0.90744 0.78470 0.93516 0.10748 0.05149 0.21200 1.17429 0.81423 0.72403 0.62283 0.86949 0.86591 0.92325 0.11251 0.09111 0.19163 1.17429 0.81423 0.72374 0.62487 0.85631 0.90711 0.89606 0.06811 0.16972 0.16439 1.17431 0.81428 0.72426 0.61304 0.89996 0.86324 0.88993 0.18099 0.09034 0.14847 1.17435 0.81416 0.73249 0.63031 0.82226 0.91101 0.89263 0.06226 0.15868 0.12718 1.17426 0.81413 0.72414 0.63460 0.86481 0.92109 0.88758 0.06362 0.20194 0.13488 1.17443 0.81411 0.74540 0.63665 0.83726 0.87383 0.86586 0.07567 0.13750 0.13346 1.17444 0.81377 0.77055 0.34775 0.75426 0.91825 0.86196 -0.02216 -0.00356 0.11067 1.17434 0.81389 0.75251 0.39855 0.91749 0.86346 0.82310 -0.12868 -0.03539 0.07388 1.17440 0.81388 0.73262 0.68633 0.81692 0.87937 0.86549 0.19081 0.07548 0.15181 1.17443 0.81394 0.75798 0.40902 0.86336 0.84007 0.86937 -0.05948 0.03337 -0.10730 1.17431 0.81408 0.74608 0.54179 0.92285 0.87746 0.84071 0.04318 0.16382 0.24635 1.17439 0.81403 0.75258 0.55867 0.91588 0.87958 0.81682 0.10168 0.18293 0.23304 1.17442 0.81411 0.75352 0.54637 0.90636 0.88522 0.81039 0.02030 0.14636 0.17989 1.17438 0.81417 0.75155 0.52817 0.93273 0.86695 0.81483 0.15029 0.05490 0.16157 1.17438 0.81405 0.75104 0.56094 0.86560 0.84431 0.90334 0.16887 0.12187 0.20712 1.17438 0.81402 0.75067 0.56111 0.87765 0.86314 0.87478 0.23370 0.14593 0.09797 1.17442 0.81414 0.75471 0.52338 0.87224 0.85522 0.87536 0.18331 0.14708 0.02367 1.17442 0.81414 0.75521 0.52090 0.86407 0.84793 0.89122 0.09634 0.08825 0.17333 1.17442 0.81417 0.75470 0.53322 0.85902 0.86050 0.88328 0.08111 0.18326 0.10748 0.51774 0.27275 0.51024 0.31922 0.50945 0.31974 0.51872 0.26935 0.51383 0.29427 0.51218 0.28473 0.51225 0.28375 0.51379 0.29455 0.51298 0.29666 0.51563 0.27108 0.51609 0.28573 0.51285 0.29971 0.51161 0.25877 0.50837 0.28215 0.51356 0.28357 0.51446 0.26347 0.51518 0.23873 0.51646 0.23439 0.51549 0.24472 0.51583 0.25798 0.51569 0.25503 0.51161 0.21796 0.51560 0.23929 0.47533 0.15674 0.51644 0.26088 0.51647 0.26112 0.51630 0.25807 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 -0.329866 -0.449853 -0.071626 -0.368830 -0.350679 -0.389286 -0.398826 -0.398812 -0.325331 -0.421054 -0.294171 0.274064 0.346842 -0.387126 0.405229 -0.370639 -0.429611 -0.236944 -0.249544 -0.411511 -0.393347 -0.223536 -0.225798 -0.251158 0.209503 0.170536 0.170814 0.211932 0.191897 0.203087 0.204003 0.191657 0.190367 0.213290 0.198178 0.187437 0.229628 0.209480 0.202862 0.222067 0.246085 0.249145 0.239783 0.226187 0.229280 0.270433 0.245106 0.367930 0.222683 0.222406 0.225634 0.00000 2.68776780e-01 6.70461014e-01 -9.33649940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6832 1.7041 -2.3731 3.0004 -133.2158 -135.3703 -147.3920 -4.3601 6.2888 -2.3817 5.4436 3.2891 -8.7327 -4.3601 6.2888 -2.3817 -87.8635 18.2493 -7.4108 -1.7938 8.0997 25.2892 -7.4574 -8.5769 -25.3292 10.8204 -8976.1387 -3293.5247 -1095.0919 97.8264 -382.8114 125.0471 -94.9197 -368.0327 -79.3138 -2100.5106 -1746.6091 -685.8949 -43.9076 -59.9133 118.5215 0 -1020.2454982 5.074E-9 4.827E-6 4.0471803,2.4453577,-6.492538,-3.2416563,4.6755388,-1.7707053 C01 [X(C21H27N1O2)] 0.2687768 0.670461 -0.9336499 @ -0.000015244 0.000005424 0.000009335 0.000006657 0.000009210 0.000006455 -0.000000006 -0.000003083 -0.000006262 -0.000003452 0.000009140 0.000000102 -0.000000144 0.000002445 0.000005440 0.000001443 0.000001559 -0.000000719 0.000001021 0.000002222 0.000001504 -0.000002500 0.000006692 -0.000003129 0.000005194 -0.000000693 -0.000007566 -0.000003349 -0.000000039 0.000000468 0.000014797 0.000010612 -0.000010210 0.000007086 -0.000015119 -0.000006199 -0.000001385 -0.000001177 -0.000001799 -0.000012285 -0.000010690 0.000001379 0.000009203 -0.000002143 0.000009133 -0.000003667 -0.000001945 0.000001334 -0.000002904 -0.000001921 0.000002791 -0.000001183 -0.000000691 0.000000390 -0.000002172 -0.000004896 -0.000000060 0.000001351 -0.000001149 0.000003132 -0.000005254 0.000003008 -0.000012524 -0.000000918 -0.000003383 0.000001281 -0.000000830 -0.000008679 0.000009637 0.000006260 -0.000004019 0.000007251 -0.000001774 0.000004861 -0.000004592 0.000001998 0.000004775 -0.000002362 0.000001760 -0.000000595 -0.000000542 0.000003294 0.000000213 -0.000003263 -0.000001354 0.000007931 -0.000005368 0.000000509 0.000003425 -0.000004384 0.000001939 0.000001797 -0.000000811 -0.000000797 0.000003196 -0.000000879 0.000002722 0.000004899 -0.000002776 0.000001083 0.000002948 -0.000000829 -0.000002296 0.000002071 -0.000002082 0.000005250 0.000005606 -0.000000191 -0.000001357 -0.000003241 -0.000000480 -0.000001244 -0.000002327 -0.000002389 -0.000000378 -0.000001171 -0.000003155 -0.000011384 -0.000005725 0.000003198 -0.000000799 -0.000001785 0.000003438 -0.000001129 -0.000005178 -0.000005367 0.000000171 -0.000001272 0.000003689 -0.000002347 -0.000004436 -0.000002279 -0.000001340 -0.000004079 0.000000821 0.000000253 0.000005126 0.000002468 0.000001895 -0.000000354 0.000007585 0.000000802 0.000000423 -0.000003429 0.000002732 -0.000000212 0.000003096 0.000001241 -0.000004683 0.000004683 0.000002832 -0.000002898 0.000005037 298.2301999999998 AuxInfo=1/0/N:24,8,22,23,19,18,6,7,10,20,21,17,16,4,5,9,11,15,13,12,14,3,2,1/E:(3,4)(7,8)(10,11)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:51OONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s12;s2s13;s14;s12;s13;s16;s17s18;s15;s15;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000202446 EM64L-G09RevD.01 7-Nov-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:24,8,22,23,19,18,6,7,10,20,21,17,16,4,5,9,11,15,13,12,14,3,2,1/E:(3,4)(7,8)(10,11)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:51OONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s12;s2s13;s14;s12;s13;s16;s17s18;s15;s15;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32148.inp" -scrdir="/scratch/" chk=000202446-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 000202446 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| 0.000308 0.000067 0.079584 0.024183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.403795e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2038.3931562679 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:24,8,22,23,19,18,6,7,10,20,21,17,16,4,5,9,11,15,13,12,14,3,2,1/E:(3,4)(7,8)(10,11)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:51OONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s12;s2s13;s14;s12;s13;s16;s17s18;s15;s15;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3421815 0.1351726 0.1093684 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= 16889 LenP2D= 51740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.33D-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= 279 279 279 280 280 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.84587860663 -1019.95980443500 -0.113925828363 -1020.20876917592 -0.248964740921 -1020.21970351466 -0.010934338740 -1020.24332036516 -0.023616850505 -1020.24535351942 -0.002033154255 -1020.24544234043 -0.000088821009 -1020.24545458814 -0.000012247715 -1020.24549319635 -0.000038608209 -1020.24549861227 -0.000005415922 -1020.24549633874 0.000002273531 -1020.24549943193 -0.000003093182 -1020.24549949204 -0.000000060113 -1020.24549949286 -0.000000000825 -1020.24549949297 -0.000000000103 -1020.24549949298 -0.000000000017 -1020.24549949 16 1.014928764593e+03 -6.450761904230e+03 2.377194483876e+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= 740000000 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= 4.13D+02 7.30D+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= 1.30D+02 1.76D+00. 153 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 5.04D-01 5.84D-02. 153 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.71D-04 1.03D-03. 83 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 2.82D-08 1.42D-05. 3 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.49D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.28D-15 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 701 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.765 -30.685 227.063 -5.380 0.292 184.238 470.209 -54.277 382.516 -14.285 9.993 360.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8497.300S Tue Nov 7 20:44:43 2017 -18.80114 -18.74153 -13.98401 -9.96959 -9.96347 -9.95333 -9.91962 -9.91491 -9.91272 -9.91249 -9.91165 -9.91014 -9.90966 -9.90657 -9.90534 -9.90180 -9.89997 -9.89941 -9.89910 -9.89675 -9.89316 -9.88726 -9.88667 -9.88618 -0.97527 -0.91283 -0.83685 -0.78271 -0.76745 -0.72945 -0.70906 -0.70208 -0.67466 -0.67352 -0.66725 -0.66475 -0.62513 -0.60374 -0.57426 -0.55561 -0.54736 -0.54263 -0.53425 -0.52098 -0.51779 -0.48768 -0.48492 -0.46071 -0.44792 -0.44536 -0.42944 -0.42368 -0.41653 -0.40883 -0.40183 -0.39730 -0.39301 -0.38850 -0.38355 -0.37514 -0.37499 -0.36721 -0.36451 -0.36259 -0.35587 -0.34322 -0.33956 -0.33166 -0.32853 -0.31976 -0.31561 -0.31083 -0.30811 -0.30005 -0.29698 -0.29476 -0.29104 -0.28079 -0.27643 -0.26776 -0.26481 -0.26144 -0.22846 -0.21895 -0.21631 -0.20641 -0.19912 -0.16113 -0.04420 -0.03511 -0.03105 -0.02729 0.03546 0.06654 0.07272 0.08209 0.08850 0.09460 0.09722 0.10281 0.10707 0.10831 0.11252 0.11513 0.12207 0.12505 0.12933 0.13130 0.13599 0.13836 0.13907 0.14060 0.14903 0.15379 0.15966 0.16041 0.16382 0.17044 0.17305 0.17563 0.18277 0.18898 0.19235 0.19361 0.19785 0.20077 0.20448 0.20612 0.20766 0.21318 0.21824 0.22041 0.22665 0.23209 0.23607 0.24246 0.24629 0.25328 0.26173 0.26637 0.26938 0.27384 0.27640 0.28135 0.28405 0.29106 0.29805 0.30266 0.30977 0.31275 0.31981 0.32990 0.33099 0.33535 0.34181 0.34754 0.34866 0.35916 0.36067 0.36381 0.36679 0.36957 0.37254 0.37346 0.37646 0.38087 0.38537 0.39215 0.39903 0.40706 0.41188 0.41469 0.42144 0.42598 0.42882 0.43220 0.43793 0.44028 0.44328 0.44913 0.45773 0.46762 0.47221 0.47653 0.48376 0.48549 0.48980 0.49342 0.50358 0.50876 0.52400 0.52859 0.54387 0.54930 0.56387 0.57465 0.59486 0.59790 0.61234 0.62150 0.62591 0.63466 0.64699 0.66416 0.66705 0.68486 0.69297 0.71812 0.73065 0.73829 0.75553 0.77333 0.78632 0.82093 0.84272 0.84766 0.86909 0.88133 0.88965 0.89970 0.90621 0.91673 0.92283 0.93665 0.94506 0.95140 0.95527 0.96764 0.97321 0.97732 0.99568 1.01138 1.01801 1.02066 1.02927 1.03956 1.04625 1.06127 1.06501 1.08485 1.10712 1.11024 1.12758 1.13605 1.13614 1.14506 1.15104 1.15609 1.16935 1.18861 1.19735 1.20372 1.21907 1.22915 1.24397 1.26664 1.26894 1.28876 1.32901 1.35898 1.37852 1.40099 1.42044 1.44216 1.48857 1.49607 1.51342 1.58935 1.77175 1.82201 22.27849 22.37733 22.47708 22.52138 22.53814 22.55778 22.56810 22.58475 22.59185 22.59416 22.62622 22.64875 22.66277 22.66896 22.67676 22.67955 22.69401 22.69456 22.70163 22.78137 22.78860 31.56314 41.54792 41.56900 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 -0.329927 -0.449774 -0.071879 -0.368771 -0.350398 -0.389295 -0.398919 -0.398776 -0.325270 -0.421064 -0.293968 0.274352 0.346787 -0.387318 0.405346 -0.370860 -0.429612 -0.236919 -0.249523 -0.411490 -0.393451 -0.223485 -0.225744 -0.251197 0.209500 0.170518 0.170824 0.211851 0.191909 0.203090 0.204022 0.191658 0.190356 0.213286 0.198142 0.187438 0.229598 0.209474 0.202793 0.222026 0.246132 0.249161 0.239769 0.226163 0.229270 0.270374 0.245159 0.367935 0.222648 0.222406 0.225653 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 -0.329927 -0.081838 -0.071879 0.011247 0.032278 0.005703 -0.003239 0.004865 0.060310 0.018009 0.130851 0.274352 0.346787 -0.141186 0.405346 -0.121699 -0.189844 -0.010756 -0.020254 -0.141115 -0.148292 -0.000837 -0.003338 -0.025544 0.00000 -1.33542881e-01 -5.89606294e-01 -1.01379222e+00 2.87765115e+02 -3.06846316e+01 2.27062941e+02 -5.38016699e+00 2.92088197e-01 1.84238277e+02 -5.8411 -1.5511 -0.0005 0.0004 0.0006 7.2384 12.3655 18.1142 26.1950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2060 16.6374 26.0599 28.9796 33.9526 65.6279 71.5508 91.0356 115.4882 128.8971 154.4337 180.7887 196.5559 218.2612 235.7048 236.6570 246.4518 292.4232 306.4353 326.4734 359.8216 383.9808 392.2565 404.8381 405.6422 428.0461 448.1692 471.3362 476.0639 489.6901 535.2208 561.3131 564.5622 598.2202 611.0360 617.2705 644.8794 706.0355 722.5457 738.3779 745.7062 754.1485 756.3474 793.2276 804.6759 822.6775 846.0615 849.8828 855.1838 859.7954 860.6557 894.0309 913.9172 928.8960 932.5348 936.4691 958.2346 960.9523 975.3766 983.1566 989.3150 996.2805 998.7201 1027.2337 1033.1163 1042.6480 1048.1648 1055.5935 1078.9704 1101.0682 1104.9991 1106.4346 1114.3492 1123.7104 1150.9633 1156.9103 1165.7874 1170.0070 1174.6024 1180.4329 1184.6207 1197.6791 1216.5328 1223.2176 1229.5090 1245.1090 1255.8327 1260.4079 1265.2289 1286.6092 1295.8695 1299.7221 1313.1772 1322.9549 1331.1773 1341.0211 1347.9781 1352.1041 1360.3846 1373.7817 1379.1377 1388.7106 1394.1026 1395.6208 1433.0824 1440.1342 1448.7386 1450.8053 1459.3869 1463.5635 1466.2827 1471.7343 1472.7332 1477.7775 1482.0156 1489.3406 1591.3039 1595.4809 1605.9032 1611.8997 2817.0500 2827.9103 2856.9406 2956.6073 2968.1026 2984.4193 2986.1128 3002.3240 3002.8750 3013.3224 3020.6205 3026.4038 3033.0894 3042.7928 3045.3891 3054.7995 3068.3983 3117.7331 3121.8547 3125.5281 3135.5468 3139.0883 3150.8539 3156.0308 3161.9286 3169.3895 3454.2626 3.2018 4.6711 4.0286 4.0687 3.9610 4.5175 3.9054 4.6694 3.6713 2.8300 4.4532 5.3007 3.4606 2.1697 3.3602 1.8329 4.4863 4.6451 2.2190 4.9148 2.5695 3.7597 2.2450 3.1324 3.1279 4.2736 2.8757 3.0053 3.0440 3.0800 1.3090 2.7103 2.7117 2.9311 5.6028 6.2287 4.2646 2.3327 2.0097 2.7017 2.1822 2.0756 1.7927 1.8709 1.5513 2.4521 2.0669 2.8235 1.4889 1.2664 2.0779 2.2749 2.7745 1.8283 1.5605 1.5650 1.3127 4.6073 1.3406 1.4579 4.7024 1.3317 2.4108 2.1497 2.7735 2.2165 2.0791 1.7779 1.5960 2.2500 1.7184 2.0680 2.2096 2.2055 1.3061 2.4810 1.4775 1.3047 1.1743 1.2373 1.2751 2.4498 1.6595 1.4767 1.2851 1.6914 1.5582 1.2898 1.1741 1.2661 1.2870 1.4225 1.3635 1.3062 1.3011 1.4267 1.4929 1.4440 1.3986 1.4132 5.0313 2.7305 1.7113 1.4733 2.2207 2.3354 1.0820 1.0914 1.0875 1.0889 1.0845 1.4193 1.1083 2.1734 1.0984 1.6930 6.3651 6.9123 6.4912 6.1692 1.0720 1.0702 1.0690 1.0573 1.0622 1.0615 1.0615 1.0686 1.0848 1.0842 1.0877 1.1009 1.0958 1.0898 1.1013 1.1034 1.1016 1.0842 1.0880 1.0878 1.0883 1.0930 1.0950 1.0933 1.1005 1.0997 1.0649 0.0003 0.0008 0.0016 0.0020 0.0027 0.0115 0.0118 0.0228 0.0288 0.0277 0.0626 0.1021 0.0788 0.0609 0.1100 0.0605 0.1605 0.2340 0.1228 0.3086 0.1960 0.3266 0.2035 0.3025 0.3032 0.4613 0.3403 0.3934 0.4065 0.4352 0.2209 0.5031 0.5092 0.6180 1.2325 1.3983 1.0449 0.6851 0.6182 0.8678 0.7150 0.6955 0.6042 0.6936 0.5918 0.9778 0.8717 1.2016 0.6415 0.5516 0.9068 1.0713 1.3654 0.9294 0.7996 0.8086 0.7102 2.5067 0.7514 0.8303 2.7117 0.7788 1.4168 1.3365 1.7441 1.4197 1.3458 1.1672 1.0947 1.6072 1.2362 1.4916 1.6166 1.6409 1.0194 1.9565 1.1831 1.0523 0.9546 1.0158 1.0542 2.0704 1.4471 1.3018 1.1446 1.5450 1.4479 1.2073 1.1074 1.2349 1.2733 1.4158 1.3854 1.3469 1.3584 1.5117 1.5982 1.5553 1.5250 1.5714 5.6383 3.1026 1.9596 1.6908 2.6871 2.8538 1.3380 1.3535 1.3646 1.3742 1.3738 1.8113 1.4163 2.7964 1.4213 2.2126 9.4964 10.3671 9.8631 9.4440 5.0122 5.0425 5.1406 5.4455 5.5135 5.5703 5.5770 5.6754 5.7631 5.8001 5.8474 5.9408 5.9397 5.9451 6.0177 6.0666 6.1106 6.2092 6.2473 6.2610 6.3042 6.3454 6.4052 6.4160 6.4828 6.5083 7.4866 0.1171 0.1003 0.3125 0.2315 0.2954 1.3879 0.0589 0.5877 1.6748 0.2116 0.0463 1.0893 0.0892 0.9417 1.8569 1.5760 1.4005 0.2005 3.1109 1.8835 2.3119 2.6807 3.2893 0.5391 1.2079 0.5553 0.4246 6.1600 3.6245 19.0929 94.0330 18.9817 6.8498 55.6434 18.3574 3.8209 15.5189 25.7582 70.2189 5.5324 16.0906 48.6684 51.8101 5.0778 1.6504 4.2213 11.3034 3.8242 6.3020 0.9194 15.2104 1.5047 17.5836 12.0143 14.9294 14.8123 4.6702 67.1591 1.7578 0.5385 1.0280 0.6000 16.6967 6.4928 28.6221 10.7721 13.7384 15.6167 4.8711 4.1388 25.6328 16.0880 42.3029 6.1137 6.1580 33.2168 7.6363 12.1324 6.0956 7.3627 7.6333 88.8923 108.5178 27.5545 16.9152 7.5771 12.2947 3.1982 6.5436 2.0124 13.2616 4.9696 1.8622 3.7118 2.1875 0.6661 4.9967 2.5997 3.0794 10.6543 5.9583 32.6158 22.9164 2.4898 7.1522 36.3603 8.1967 7.3305 14.1835 6.8451 10.2883 60.6631 5.2074 22.5603 10.7501 17.5811 0.5734 11.9012 23.6894 14.8723 51.3504 78.0103 196.4260 41.4094 36.2298 37.4681 32.6134 13.8068 9.3272 19.4122 67.1276 39.2427 74.5458 36.8467 7.2255 97.1786 44.4754 1.7263 6.5545 5.7276 9.6757 25.0914 25.4267 29.2393 23.5444 18.0964 68.6667 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 0.00 -0.02 0.00 -0.03 0.00 -0.01 0.03 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