Gaussian 09 GINC-KIMIK2152 CBGUSER 000028233 EM64L-G09RevD.01 25-Jun-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 336.25829999999974 0 1 AuxInfo=1/0/N:12,13,19,20,8,9,27,25,26,23,24,5,6,16,17,7,21,14,15,22,18,10,11,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:59O1ONNCCCCCC3C3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s4s7;s4;s8;s9;s11;s11;s14;s15;s2s16s17;s14;s15;s2;s21;s22;s22;s23;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s12;s12;s12;s13;s13;s13;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10092.inp" -scrdir="/scratch/" chk=000028233.chk nprocshared=12 mem=21GB #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 000028233 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 16 16 14 14 12 12 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 10 18 21 5 6 7 10 11 38 8 28 29 9 30 31 10 32 33 12 34 35 13 36 37 14 15 39 40 41 42 43 44 16 19 17 20 18 45 18 46 47 48 49 50 51 52 22 53 54 23 24 25 55 26 56 27 57 27 58 59 1.2269 1.3609 1.4268 1.4626 1.4625 1.4626 1.3934 1.4153 1.0181 1.5265 1.0984 1.0956 1.5266 1.0981 1.0974 1.5188 1.0976 1.096 1.5208 1.0971 1.0951 1.5209 1.0972 1.0945 1.3949 1.3949 1.0947 1.0947 1.0946 1.0948 1.0947 1.0945 1.395 1.4946 1.3948 1.4944 1.3949 1.0847 1.395 1.0872 1.0935 1.0943 1.0964 1.0949 1.0953 1.0956 1.5005 1.098 1.0983 1.395 1.395 1.3949 1.0868 1.3949 1.0867 1.3946 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 18 5 5 6 10 10 11 3 3 3 8 8 28 3 3 3 9 9 30 3 3 3 10 10 32 5 5 5 12 12 34 6 6 6 13 13 36 1 1 4 4 4 14 8 8 8 39 39 40 9 9 9 42 42 43 11 11 16 11 11 17 14 14 18 15 15 18 2 2 16 14 14 14 47 47 48 15 15 15 50 50 51 2 2 2 22 22 53 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 6 7 7 11 38 38 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 4 7 7 14 15 15 39 40 41 40 41 41 42 43 44 43 44 44 16 19 19 17 20 20 18 45 45 18 46 46 16 17 17 47 48 49 48 49 49 50 51 52 51 52 52 22 53 54 53 54 54 23 24 24 25 55 55 26 56 56 27 57 57 27 58 58 26 59 59 117.0749 110.4608 110.4489 110.4554 127.5969 114.4908 114.0783 110.3118 111.2292 111.7817 110.7596 106.8564 105.7368 110.3025 111.4779 110.5885 110.9887 106.9983 106.322 109.4268 111.4487 112.3413 111.5241 104.9583 106.9629 111.3606 109.8617 111.5676 108.8352 108.1184 106.9551 111.3561 109.7986 111.9623 108.8014 107.8839 106.8834 127.1556 122.6211 110.2227 120.018 119.9799 120.0021 110.9865 111.069 110.2657 108.3301 108.0664 108.0136 110.9782 111.0394 110.2724 108.3362 108.0851 108.0217 119.9991 121.2383 118.7626 119.9983 121.2555 118.7462 119.9954 116.8372 123.1673 120.0032 120.6488 119.3479 119.9983 119.9998 120.0019 110.7795 112.0842 110.8087 109.9595 107.3962 105.5891 110.4016 110.7371 111.7889 109.4011 107.4737 106.9115 109.0496 110.7895 110.9161 108.5914 108.1526 109.2715 119.9945 120.013 119.9925 120.0009 120.7073 119.2916 119.9987 120.7179 119.2831 119.9999 119.9979 120.0021 119.9955 120.0051 119.9993 120.0124 119.9992 119.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 18 18 18 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 38 38 10 10 38 38 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 3 3 32 32 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 4 4 15 15 4 4 14 14 11 11 19 19 11 11 11 16 16 16 11 11 20 20 11 11 11 17 17 17 14 14 45 45 15 15 46 46 2 2 53 53 54 54 21 21 24 24 21 21 23 23 22 22 55 55 22 22 56 56 23 23 57 57 24 24 58 58 2 2 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 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 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 18 18 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 16 17 22 53 54 8 28 29 8 28 29 9 30 31 9 30 31 10 32 33 10 32 33 1 7 1 7 14 15 14 15 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 1 4 1 4 1 4 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 16 19 16 19 17 20 17 20 18 45 18 45 47 48 49 47 48 49 18 46 18 46 50 51 52 50 51 52 2 17 2 17 2 16 2 16 23 24 23 24 23 24 25 55 25 55 26 56 26 56 27 57 27 57 27 58 27 58 26 59 26 59 25 59 25 59 -0.0052 179.9947 -178.7057 61.8307 -59.7052 156.091 -80.5933 37.3478 -81.4146 41.9011 159.8422 -78.9178 44.8601 162.9214 158.5917 -77.6304 40.4308 157.5 -78.6824 41.3417 -80.0025 43.8151 163.8392 -0.2911 179.9982 -156.7248 23.5646 59.9945 -120.0026 -143.4908 36.5121 -179.1173 -58.4622 59.9753 57.2943 177.9493 -63.6132 -57.4092 63.2458 -178.3167 -179.1176 -58.5501 60.0044 56.8218 177.3893 -64.0561 -58.7748 61.7926 -179.6528 -29.7165 150.0097 -153.4898 26.2364 91.0429 -89.2309 -60.5699 60.0104 179.7138 178.1741 -61.2456 58.4578 62.3371 -177.0826 -57.3792 -60.7783 59.7842 179.483 178.0698 -61.3678 58.3311 62.4606 -176.9769 -57.2781 -179.9835 0.0888 0.0136 -179.9141 179.9825 -0.0174 -0.0146 179.9855 -0.0131 179.947 179.9164 -0.1235 -85.3663 37.8617 155.5361 94.7051 -142.0669 -24.3925 0.0151 179.9394 -179.985 -0.0607 -67.2593 54.058 173.1574 112.7408 -125.9418 -6.8425 -179.9865 0.0136 0.056 -179.9439 179.9855 -0.0146 0.0602 -179.9399 -89.9786 89.9994 30.8399 -149.1821 149.3124 -30.7095 179.9919 0.1337 0.0138 -179.8444 -179.9863 -0.1362 -0.0082 179.8419 -0.0116 -179.9561 179.8487 -0.0959 0.0004 179.9517 -179.8519 0.0994 0.0037 -179.9732 179.9482 -0.0287 0.0019 179.9788 -179.9494 0.0275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 354 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 18725 LenP2D= 55832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.99D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 170 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00114 0.00189 0.00212 0.00259 0.00331 0.00361 0.00403 0.00446 0.00504 0.00644 0.00784 0.00988 0.01362 0.01446 0.01580 0.01741 0.01775 0.01811 0.02020 0.02057 0.02114 0.02130 0.02145 0.02156 0.02161 0.02169 0.02180 0.02229 0.02283 0.02316 0.02499 0.02703 0.02981 0.03229 0.03671 0.03692 0.04593 0.04783 0.04881 0.04968 0.05222 0.05344 0.05422 0.05531 0.05551 0.05566 0.05598 0.06082 0.06341 0.06765 0.07141 0.07166 0.07245 0.07330 0.07704 0.08122 0.08323 0.09336 0.09546 0.10546 0.11531 0.11976 0.12095 0.12665 0.13170 0.13552 0.14425 0.15182 0.15316 0.15596 0.15734 0.15820 0.15825 0.15914 0.15956 0.15988 0.15997 0.16020 0.16027 0.16038 0.16040 0.16071 0.16091 0.16137 0.16253 0.16301 0.16468 0.18233 0.19363 0.20196 0.20781 0.20863 0.22000 0.22051 0.22179 0.22840 0.23187 0.23501 0.23808 0.23877 0.23996 0.24577 0.24826 0.24946 0.25261 0.26136 0.26599 0.27504 0.30017 0.30241 0.30520 0.30888 0.31992 0.32298 0.32746 0.32992 0.33447 0.33569 0.33716 0.33789 0.33874 0.33925 0.34035 0.34073 0.34108 0.34150 0.34192 0.34216 0.34229 0.34244 0.34256 0.34277 0.34290 0.34318 0.34353 0.34443 0.34474 0.34643 0.34725 0.34797 0.35110 0.35175 0.35251 0.35278 0.35335 0.35521 0.35883 0.36178 0.37223 0.37749 0.39289 0.40435 0.40625 0.42109 0.42579 0.43140 0.44108 0.44402 0.45207 0.45525 0.45972 0.46894 0.46989 0.47558 0.48784 0.51792 0.53331 0.58796 0.64017 0.67294 RFO step: Lambda=-2.00880354D-08. 1 2 0.00103994 0.00000043 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 2.38801 2.65676 2.77740 2.80185 2.79784 2.79277 2.64092 2.71920 1.93427 2.91851 2.11741 2.09038 2.91940 2.11870 2.09292 2.91808 2.11681 2.08418 2.91745 2.08993 2.09237 2.91757 2.09127 2.09289 2.68702 2.70124 2.09196 2.09171 2.08790 2.09140 2.09152 2.08793 2.67994 2.86171 2.65922 2.86986 2.67005 2.06769 2.67316 2.06812 2.08894 2.09017 2.08502 2.09590 2.08974 2.08328 2.86684 2.09705 2.10102 2.67790 2.67564 2.66964 2.07426 2.67039 2.06711 2.67233 2.07075 2.67241 2.07107 2.07073 2.04899 2.01285 1.99070 2.00097 2.20559 2.02765 2.04025 1.97078 1.94691 1.88439 1.90810 1.89496 1.85417 1.97609 1.95010 1.88610 1.90726 1.88012 1.85903 1.94524 1.95736 1.89991 1.93461 1.84875 1.87289 1.95766 1.88960 1.91535 1.93217 1.91795 1.84771 1.95776 1.88909 1.91673 1.93077 1.91039 1.85628 2.15670 2.13333 1.99297 2.11118 2.06082 2.11069 1.94240 1.94275 1.93825 1.87825 1.87964 1.87963 1.94126 1.94201 1.93971 1.87892 1.88022 1.87881 2.07118 2.12712 2.08478 2.07950 2.10495 2.09867 2.10541 2.06297 2.11468 2.10228 2.10959 2.07119 2.17587 2.01041 2.09685 1.92774 1.94360 1.93805 1.85506 1.90390 1.89310 1.95753 1.94089 1.93564 1.87094 1.86801 1.88728 1.90010 1.91976 1.89923 1.92964 1.92912 1.88581 2.08246 2.11865 2.08146 2.10354 2.09211 2.08753 2.09804 2.07738 2.10766 2.09535 2.09154 2.09627 2.10102 2.08895 2.09322 2.08690 2.09742 2.09885 -0.04717 3.10573 -3.07236 1.09402 -0.96869 2.56548 -1.56062 0.47034 -1.34802 0.80907 2.84002 -1.31437 0.84811 2.88780 2.60367 -1.51703 0.52266 2.39256 -1.70996 0.35974 -1.51558 0.66509 2.73479 0.00465 -3.11690 -2.98226 0.17937 1.00357 -2.17163 -2.29369 0.81430 3.09314 -1.05296 0.95604 0.91477 3.05186 -1.22232 -1.10098 1.03610 3.04511 3.12260 -1.02556 0.99410 0.93686 3.07189 -1.19163 -1.07614 1.05889 3.07856 -1.39962 1.72224 2.69025 -0.47108 0.66418 -2.49715 -1.05633 1.03884 3.13296 3.11412 -1.07389 1.02022 1.07929 -3.10873 -1.01461 -1.05024 1.04451 3.13809 3.12178 -1.06665 1.02693 1.08186 -3.10657 -1.01299 3.13679 0.01113 0.02976 -3.09589 -3.12224 0.03059 -0.01425 3.13858 -0.01925 3.13845 3.10680 -0.01869 -1.30427 0.75269 2.86434 1.85339 -2.37284 -0.26119 -0.01222 -3.13697 3.11818 -0.00657 -1.18340 0.91147 3.01227 1.96955 -2.21876 -0.11797 -3.13641 -0.00664 -0.01140 3.11836 -3.12965 0.02269 -0.00453 -3.13538 -2.71145 0.46823 -0.60069 2.57899 1.48657 -1.61693 -3.09251 0.05093 0.01182 -3.12793 3.09861 -0.05854 -0.00491 3.12112 -0.00916 3.14119 3.13059 -0.00224 -0.00464 3.13677 -3.13041 0.01101 -0.00048 -3.13644 3.13233 -0.00363 0.00735 -3.13987 -3.13406 0.00190 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 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-0.00002 -0.00005 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00007 -0.00007 -0.00009 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00006 -0.00009 -0.00013 -0.00011 -0.00015 0.00006 0.00012 0.00008 0.00014 0.00001 -0.00006 0.00004 -0.00002 -0.00008 -0.00010 -0.00006 -0.00012 -0.00014 -0.00010 0.00005 -0.00002 0.00000 -0.00007 -0.00028 -0.00028 -0.00028 -0.00023 -0.00023 -0.00023 0.00004 0.00013 0.00010 0.00020 -0.00007 -0.00016 -0.00001 -0.00009 -0.00081 -0.00095 -0.00082 -0.00095 -0.00084 -0.00098 -0.00004 0.00002 0.00010 0.00016 0.00007 0.00016 -0.00007 0.00002 -0.00009 -0.00005 -0.00015 -0.00011 0.00003 0.00005 -0.00006 -0.00004 0.00005 0.00006 0.00001 0.00002 -0.00002 -0.00003 -0.00004 -0.00005 2.38799 2.65674 2.77731 2.80189 2.79783 2.79270 2.64089 2.71920 1.93427 2.91849 2.11740 2.09038 2.91936 2.11869 2.09291 2.91808 2.11684 2.08419 2.91743 2.08993 2.09239 2.91755 2.09127 2.09288 2.68704 2.70126 2.09195 2.09171 2.08791 2.09140 2.09152 2.08794 2.67997 2.86172 2.65921 2.86986 2.67003 2.06771 2.67316 2.06812 2.08893 2.09017 2.08501 2.09588 2.08974 2.08328 2.86686 2.09705 2.10103 2.67792 2.67561 2.66963 2.07428 2.67041 2.06710 2.67234 2.07076 2.67238 2.07107 2.07072 2.04897 2.01286 1.99064 2.00093 2.20557 2.02766 2.04025 1.97074 1.94688 1.88441 1.90814 1.89498 1.85418 1.97600 1.95011 1.88615 1.90729 1.88011 1.85904 1.94534 1.95736 1.89990 1.93459 1.84873 1.87286 1.95772 1.88957 1.91535 1.93219 1.91792 1.84770 1.95778 1.88904 1.91674 1.93077 1.91039 1.85630 2.15667 2.13335 1.99298 2.11119 2.06082 2.11068 1.94239 1.94278 1.93824 1.87828 1.87963 1.87959 1.94128 1.94199 1.93971 1.87892 1.88022 1.87881 2.07118 2.12713 2.08476 2.07951 2.10497 2.09865 2.10540 2.06299 2.11469 2.10229 2.10959 2.07119 2.17587 2.01039 2.09686 1.92774 1.94365 1.93804 1.85501 1.90389 1.89311 1.95756 1.94088 1.93564 1.87093 1.86799 1.88728 1.90003 1.91979 1.89930 1.92965 1.92911 1.88579 2.08239 2.11872 2.08146 2.10354 2.09214 2.08750 2.09804 2.07738 2.10766 2.09535 2.09153 2.09627 2.10103 2.08894 2.09322 2.08689 2.09741 2.09887 -0.04699 3.10581 -3.07259 1.09380 -0.96894 2.56544 -1.56068 0.47029 -1.34818 0.80889 2.83986 -1.31448 0.84798 2.88771 2.60369 -1.51703 0.52270 2.39306 -1.70943 0.36022 -1.51518 0.66552 2.73518 0.00442 -3.11739 -2.98240 0.17897 1.00377 -2.17141 -2.29358 0.81442 3.09302 -1.05306 0.95591 0.91469 3.05181 -1.22241 -1.10110 1.03602 3.04499 3.12262 -1.02556 0.99411 0.93691 3.07191 -1.19160 -1.07611 1.05890 3.07857 -1.39938 1.72274 2.69044 -0.47063 0.66443 -2.49664 -1.05638 1.03885 3.13294 3.11407 -1.07389 1.02020 1.07926 -3.10870 -1.01461 -1.05031 1.04444 3.13801 3.12176 -1.06667 1.02689 1.08182 -3.10661 -1.01305 3.13669 0.01100 0.02965 -3.09604 -3.12218 0.03070 -0.01416 3.13872 -0.01924 3.13839 3.10684 -0.01871 -1.30435 0.75258 2.86429 1.85327 -2.37299 -0.26128 -0.01217 -3.13699 3.11818 -0.00664 -1.18368 0.91119 3.01199 1.96932 -2.21899 -0.11820 -3.13637 -0.00651 -0.01130 3.11856 -3.12973 0.02253 -0.00454 -3.13547 -2.71226 0.46728 -0.60151 2.57804 1.48573 -1.61791 -3.09255 0.05095 0.01191 -3.12778 3.09868 -0.05838 -0.00498 3.12114 -0.00925 3.14114 3.13045 -0.00235 -0.00461 3.13682 -3.13047 0.01097 -0.00043 -3.13639 3.13234 -0.00361 0.00733 -3.13990 -3.13410 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.004168 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.847805e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 10 18 21 5 6 7 10 11 38 8 28 29 9 30 31 10 32 33 12 34 35 13 36 37 14 15 39 40 41 42 43 44 16 19 17 20 18 45 18 46 47 48 49 50 51 52 22 53 54 23 24 25 55 26 56 27 57 27 58 59 1.2637 1.4059 1.4697 1.4827 1.4806 1.4779 1.3975 1.4389 1.0236 1.5444 1.1205 1.1062 1.5449 1.1212 1.1075 1.5442 1.1202 1.1029 1.5438 1.1059 1.1072 1.5439 1.1067 1.1075 1.4219 1.4294 1.107 1.1069 1.1049 1.1067 1.1068 1.1049 1.4182 1.5144 1.4072 1.5187 1.4129 1.0942 1.4146 1.0944 1.1054 1.1061 1.1033 1.1091 1.1058 1.1024 1.5171 1.1097 1.1118 1.4171 1.4159 1.4127 1.0977 1.4131 1.0939 1.4141 1.0958 1.4142 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 18 5 5 6 10 10 11 3 3 3 8 8 28 3 3 3 9 9 30 3 3 3 10 10 32 5 5 5 12 12 34 6 6 6 13 13 36 1 1 4 4 4 14 8 8 8 39 39 40 9 9 9 42 42 43 11 11 16 11 11 17 14 14 18 15 15 18 2 2 16 14 14 14 47 47 48 15 15 15 50 50 51 2 2 2 22 22 53 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 6 7 7 11 38 38 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 4 7 7 14 15 15 39 40 41 40 41 41 42 43 44 43 44 44 16 19 19 17 20 20 18 45 45 18 46 46 16 17 17 47 48 49 48 49 49 50 51 52 51 52 52 22 53 54 53 54 54 23 24 24 25 55 55 26 56 56 27 57 57 27 58 58 26 59 59 117.3983 115.328 114.0588 114.6471 126.3709 116.1757 116.8978 112.9175 111.5498 107.9675 109.3264 108.5734 106.2362 113.2214 111.7326 108.0653 109.2777 107.7228 106.5147 111.4543 112.1486 108.857 110.845 105.9258 107.3086 112.1654 108.2663 109.7413 110.7055 109.8907 105.8659 112.1716 108.2368 109.8207 110.6251 109.4572 106.3569 123.57 122.2306 114.189 120.9618 118.0762 120.9335 111.2911 111.3112 111.0533 107.616 107.6957 107.6947 111.2258 111.2692 111.1374 107.6543 107.7286 107.6481 118.6696 121.8751 119.4491 119.1467 120.605 120.2452 120.6312 118.1997 121.1624 120.452 120.8708 118.6704 124.6683 115.1882 120.1404 110.4511 111.3603 111.0419 106.2868 109.0856 108.4668 112.1582 111.2051 110.9041 107.1967 107.0289 108.1329 108.8677 109.9942 108.8181 110.56 110.5306 108.0488 119.316 121.3895 119.2591 120.5239 119.8691 119.6069 120.2087 119.0251 120.7601 120.0546 119.8361 120.1074 120.3793 119.6878 119.9329 119.5706 120.1731 120.2555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 18 18 18 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 38 38 10 10 38 38 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 3 3 32 32 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 4 4 15 15 4 4 14 14 11 11 19 19 11 11 11 16 16 16 11 11 20 20 11 11 11 17 17 17 14 14 45 45 15 15 46 46 2 2 53 53 54 54 21 21 24 24 21 21 23 23 22 22 55 55 22 22 56 56 23 23 57 57 24 24 58 2 2 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 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 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 18 18 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 16 17 22 53 54 8 28 29 8 28 29 9 30 31 9 30 31 10 32 33 10 32 33 1 7 1 7 14 15 14 15 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 1 4 1 4 1 4 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 16 19 16 19 17 20 17 20 18 45 18 45 47 48 49 47 48 49 18 46 18 46 50 51 52 50 51 52 2 17 2 17 2 16 2 16 23 24 23 24 23 24 25 55 25 55 26 56 26 56 27 57 27 57 27 58 27 58 26 59 26 59 25 59 25 -2.7024 177.9451 -176.0335 62.6825 -55.502 146.9913 -89.4168 26.9484 -77.2357 46.3563 162.7214 -75.3079 48.5931 165.4586 149.1795 -86.9195 29.946 137.0837 -97.9734 20.6115 -86.8361 38.1068 156.6918 0.2666 -178.5853 -170.8709 10.2772 57.5003 -124.4253 -131.4187 46.6558 177.2239 -60.3303 54.7773 52.4127 174.8586 -70.0339 -63.0816 59.3643 174.4718 178.9115 -58.7602 56.958 53.6779 176.0062 -68.2756 -61.6582 60.67 176.3883 -80.1921 98.677 154.14 -26.9909 38.0545 -143.0763 -60.5232 59.5213 179.5051 178.4259 -61.5296 58.4543 61.8386 -178.1169 -58.1331 -60.1744 59.8462 179.7995 178.8646 -61.1148 58.8385 61.9862 -177.9931 -58.0398 179.7245 0.6379 1.7053 -177.3814 -178.8912 1.7524 -0.8162 179.8275 -1.1028 179.82 178.0065 -1.0707 -74.7292 43.1257 164.1148 106.1912 -135.954 -14.9648 -0.7003 -179.7354 178.6584 -0.3767 -67.8038 52.2237 172.5903 112.847 -127.1256 -6.759 -179.7031 -0.3805 -0.6534 178.6691 -179.3158 1.2999 -0.2598 -179.644 -155.3546 26.8275 -34.4171 147.765 85.1744 -92.6435 -177.1878 2.9178 0.677 -179.2173 177.5375 -3.3539 -0.2816 178.827 -0.5249 179.9769 179.3697 -0.1285 -0.2661 179.7239 -179.359 0.6309 -0.0273 -179.705 179.4695 -0.2082 0.4214 -179.9012 -179.5685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 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-0.00214 0.03899 -0.04491 -0.01804 -0.02043 0.01333 -0.02272 -0.02266 0.00225 0.00033 0.00397 -0.00131 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 0.0355 -0.5538 -3.1955 3.2434 -142.8769 -156.0615 -162.5970 -9.2342 -11.5650 1.6902 10.9682 -2.2163 -8.7519 -9.2342 -11.5650 1.6902 -210.0920 -42.1662 7.4967 -2.8769 8.0772 -18.9103 -78.3122 -6.5606 -2.5374 10.4805 -22620.9294 -2587.7363 -808.9782 24.5514 -136.1109 -1.7887 48.8424 -65.8982 18.6797 -4728.3654 -4026.3231 -579.0848 -29.0501 36.4924 -44.1351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:12,13,19,20,8,9,27,25,26,23,24,5,6,16,17,7,21,14,15,22,18,10,11,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:59O1ONNCCCCCC3C3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s4s7;s4;s8;s9;s11;s11;s14;s15;s2s16s17;s14;s15;s2;s21;s22;s22;s23;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s12;s12;s12;s13;s13;s13;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4295792 0.0544612 0.0532774 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= 306 306 306 306 307 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 18810 LenP2D= 55898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.74D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 308 309 310 311 311 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1153.42030989431 -1153.47100229628 -0.050692401974 -1153.78850322354 -0.317500927259 -1152.65717213028 1.131331093256 -1153.91601856996 -1.258846439679 -1154.01527991213 -0.099261342170 -1154.01701371942 -0.001733807289 -1154.01742165239 -0.000407932972 -1154.01748724865 -0.000065596253 -1154.01750306095 -0.000015812301 -1154.01749865202 0.000004408930 -1154.01750435484 -0.000005702823 -1154.01750434865 0.000000006189 -1154.01750443222 -0.000000083570 -1154.01750444589 -0.000000013673 -1154.01750444608 -0.000000000190 -1154.01750444614 -0.000000000059 -1154.01750444621 -0.000000000063 -1154.01750445 18 1.149950757584e+03 -7.346334574741e+03 2.712261291178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584106353. IVT= 359348 IEndB= 359348 NGot= 2818572288 MDV= 1253263456 LenX= 1253263456 LenY= 1253151459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39806581e-02 -2.17872770e-01 -1.25722145e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 7 7 6 6 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 1 1 1 1 1 -0.017048460 0.019356298 0.035836169 -0.022545724 -0.028996413 -0.000356375 0.001921704 -0.006427139 -0.007963086 -0.003032352 -0.009210873 -0.001534257 0.004123615 -0.006022972 0.016155627 -0.004824126 0.011559357 0.013136751 0.003474012 0.000224190 0.011893025 0.006221928 -0.002330196 0.001027413 -0.001263651 0.006840082 -0.001092711 0.004902546 -0.011913623 -0.033289924 0.006778433 0.006182726 0.006339502 0.003840803 -0.003970088 0.001928292 0.001173978 0.005315193 -0.000809758 0.003971291 0.014162571 0.000733549 -0.011606780 -0.016363397 -0.000138905 0.009473453 0.006816274 -0.000217967 -0.007413368 -0.007211105 -0.001709266 0.010040943 0.012384030 0.000845246 -0.002942161 0.010429167 -0.004459713 0.001409717 -0.005574139 0.002343241 -0.018253593 0.016239750 0.004322079 0.014640655 -0.000554844 -0.002445438 -0.001769238 0.001124709 -0.009416197 0.000687430 -0.000520872 0.009783891 -0.006540012 0.000106847 -0.010146094 -0.004027767 -0.001691293 0.011033734 -0.012749415 -0.001257487 0.001705016 0.003984755 -0.008155307 -0.011475721 -0.000017995 0.007916894 0.000052430 0.007094150 0.000750374 -0.012785139 -0.007082609 -0.001433693 0.000076352 -0.002209761 -0.001435997 -0.013387623 0.008823397 -0.005040623 0.003370059 -0.004513860 0.004503973 0.002304519 -0.007673619 -0.004286873 0.000068428 -0.002960457 -0.004627179 0.004157154 0.007123967 -0.004669443 0.002451173 0.005063447 0.000799164 -0.008124142 0.003153561 -0.004147545 -0.006176746 0.005983197 0.004787368 -0.000127139 0.003465317 -0.004436850 0.004727903 0.003207093 0.001484222 -0.007250769 -0.006850424 0.002511058 -0.002355253 0.001924136 0.006726353 0.002211870 -0.003475438 0.003008448 0.000381216 -0.003034715 -0.003688795 0.000116014 0.007335957 0.000264431 0.005031239 0.008268922 -0.002253410 -0.000576993 -0.005172433 0.004414505 -0.000038054 0.006053892 -0.004269332 -0.007003381 0.007565337 -0.002127543 0.002357490 -0.003429770 -0.002421606 -0.000783707 0.005355297 0.004256535 -0.005446443 0.006833177 0.003138451 0.004362280 0.004369944 0.000704005 -0.005288314 0.005552079 -0.000099077 0.004075453 -0.004058468 0.000268951 -0.005239360 -0.002601061 -0.000690065 0.006005289 -0.006720874 -0.000448148 0.000806069 0.035836169 0.007879376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1154.04719250320 -1154.04721567405 -0.000023170852 -1154.04721567012 0.000000003927 -1154.04721573732 -0.000000067198 -1154.04721576471 -0.000000027387 -1154.04721576880 -0.000000004095 -1154.04721576888 -0.000000000078 -1154.04721576886 0.000000000018 -1154.04721577 8 1.148062446326e+03 -7.309802124709e+03 2.695148560872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584106353. IVT= 359348 IEndB= 359348 NGot= 2818572288 MDV= 1253263456 LenX= 1253263456 LenY= 1253151459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790479 -18.727102 -14.033079 -13.988604 -9.994627 -9.960644 -9.959595 -9.936578 -9.930377 -9.920178 -9.919227 -9.918277 -9.917103 -9.915091 -9.907576 -9.907138 -9.905525 -9.905206 -9.901612 -9.899729 -9.899452 -9.897295 -9.890593 -9.884820 -9.881653 -9.878436 -9.877889 -0.967386 -0.940808 -0.852521 -0.836533 -0.780554 -0.771605 -0.712245 -0.710739 -0.707053 -0.695373 -0.677643 -0.672679 -0.651641 -0.628389 -0.625538 -0.617699 -0.610173 -0.567840 -0.551991 -0.542549 -0.537366 -0.525611 -0.519352 -0.510614 -0.507253 -0.479452 -0.465135 -0.462969 -0.438100 -0.434943 -0.430291 -0.425872 -0.424701 -0.407021 -0.400628 -0.392883 -0.390057 -0.380878 -0.379998 -0.373914 -0.371221 -0.369358 -0.366787 -0.360949 -0.358901 -0.358132 -0.348052 -0.345554 -0.341616 -0.336579 -0.332062 -0.329249 -0.324521 -0.320697 -0.314419 -0.312869 -0.309711 -0.303082 -0.300778 -0.300205 -0.296579 -0.287539 -0.282025 -0.278364 -0.275069 -0.267791 -0.231818 -0.225176 -0.219901 -0.212740 -0.200361 -0.182851 -0.156542 -0.039837 -0.038186 -0.036529 -0.029609 -0.010197 0.038662 0.053778 0.069517 0.084114 0.087727 0.090308 0.095166 0.097047 0.097793 0.103654 0.104451 0.105626 0.110563 0.113097 0.121084 0.126867 0.130864 0.132715 0.135787 0.141154 0.144394 0.148492 0.150884 0.153207 0.155856 0.159840 0.164871 0.165506 0.165965 0.169837 0.171203 0.179476 0.181069 0.183325 0.184944 0.186191 0.188990 0.192059 0.194663 0.197746 0.200922 0.206927 0.212098 0.218935 0.225074 0.226051 0.226966 0.230631 0.237068 0.241756 0.245024 0.245625 0.249875 0.255043 0.259053 0.270032 0.271375 0.275261 0.276874 0.281860 0.285284 0.288098 0.293032 0.294832 0.299576 0.307711 0.315447 0.316804 0.321487 0.328737 0.335611 0.338174 0.341549 0.342971 0.348628 0.350759 0.355615 0.359007 0.359578 0.366506 0.369226 0.372273 0.377723 0.380500 0.384800 0.391453 0.394284 0.396699 0.402838 0.404886 0.406406 0.409081 0.413145 0.417964 0.418513 0.427182 0.432749 0.436178 0.440496 0.443344 0.448554 0.452644 0.456505 0.462784 0.469188 0.471639 0.483023 0.487276 0.497610 0.505615 0.512415 0.519724 0.522306 0.532233 0.544074 0.559650 0.569266 0.580564 0.588241 0.604577 0.610268 0.628017 0.629714 0.635089 0.644395 0.658236 0.669996 0.673754 0.705054 0.711410 0.723305 0.736239 0.750883 0.759594 0.773002 0.797927 0.824384 0.827691 0.834589 0.851959 0.862307 0.868229 0.875914 0.881071 0.900966 0.901538 0.911639 0.917058 0.923899 0.940183 0.948951 0.950325 0.955479 0.971322 0.974771 0.982668 0.986581 1.013048 1.027679 1.032241 1.040683 1.045146 1.049782 1.053491 1.057366 1.063476 1.077925 1.083284 1.086213 1.089559 1.099222 1.102385 1.116012 1.119074 1.130643 1.136883 1.146806 1.160798 1.170877 1.178316 1.189137 1.197219 1.215692 1.224723 1.240115 1.253367 1.264733 1.282127 1.296278 1.310664 1.317397 1.333302 1.347715 1.355126 1.399828 1.438647 1.453887 1.480948 1.526736 1.553719 1.748696 1.830724 22.303942 22.338841 22.456667 22.507458 22.521904 22.535162 22.552312 22.556119 22.597917 22.603983 22.606536 22.625938 22.631496 22.637722 22.655283 22.661980 22.671504 22.674414 22.679124 22.694453 22.735178 22.777035 22.819393 31.522446 31.551407 41.569794 41.585881 29.115930 29.117108 22.044887 22.049272 15.957289 15.956278 15.957731 15.955112 15.956595 15.958716 15.955223 15.954708 15.955047 15.958705 15.954994 15.956014 15.955975 15.956210 15.954682 15.953363 15.955954 15.953314 15.958142 15.957825 15.958136 15.957824 15.955059 2.522664 2.446776 2.080908 1.744352 1.516971 1.586108 1.513035 1.590438 1.371066 1.435528 1.643540 1.624489 1.533080 1.531286 1.533503 1.442669 1.585966 1.587852 1.491084 1.545398 1.512522 1.323807 1.481996 1.606596 1.329932 1.299188 1.550252 1.069218 1.255047 1.295644 1.179242 1.207156 1.139904 1.366887 1.025575 1.088478 1.392974 1.094452 1.260539 1.337846 1.240288 1.244712 1.140592 1.222904 0.997592 1.130288 1.393668 1.247702 1.158350 1.926710 1.259179 1.193241 1.268507 1.472435 1.176180 1.272203 1.457700 1.450401 1.330225 1.362948 1.236815 1.190245 1.246047 1.961106 1.141081 1.529552 1.891862 1.155816 1.200288 1.226152 2.306886 1.749473 1.786016 1.469870 1.602145 1.600490 1.468719 1.940054 1.242966 2.052213 1.022768 1.143583 1.308758 1.173623 1.282239 1.377500 1.444749 1.199411 1.444819 1.317067 1.210904 1.270785 1.199663 1.123950 1.105114 1.127149 1.099444 1.226993 1.188947 1.290354 1.323670 1.238274 1.324140 1.414244 1.379736 1.233746 1.082655 1.190351 1.111444 1.268343 1.154688 1.244390 1.436967 1.380490 1.509718 1.357599 1.271574 1.294205 1.513261 1.376624 1.430008 1.221111 1.262873 1.461106 1.410457 1.426619 1.297068 1.306943 1.437939 1.333460 1.248629 1.189221 1.414529 1.455950 1.492395 1.277152 1.301185 1.322705 1.302035 1.330824 1.412727 1.409068 1.611191 1.650369 1.426168 1.318710 1.860199 1.777799 1.835681 1.439906 1.843927 1.648318 1.882084 1.838929 1.721820 1.953795 1.726012 1.719993 1.964752 1.766061 1.454986 2.001923 1.931133 1.874282 1.795902 1.845593 1.678656 1.768336 1.777496 1.902095 1.825947 2.151292 2.250849 2.205654 2.000421 2.247379 2.108206 2.043778 2.195194 2.111860 2.116719 2.487553 2.245700 2.014600 2.292457 1.976641 1.960299 2.083247 2.459829 1.581640 1.963695 1.848417 2.150012 2.084149 1.795867 2.233562 2.505957 2.328894 2.154869 2.994507 2.789891 2.302419 2.929213 2.007195 2.085746 2.145648 2.208269 2.374825 2.641742 2.291925 2.341204 2.251332 2.159428 2.497183 2.666300 2.746115 2.855365 2.781526 2.661939 2.714778 2.891651 2.882632 2.872178 2.786637 2.952669 2.851037 2.879055 2.967840 2.926366 2.826080 2.913099 2.982643 2.917445 2.847224 2.917687 2.942181 2.768177 2.899274 2.717419 2.803711 2.745296 2.744401 2.825147 2.734388 2.662306 2.622749 2.581822 2.726262 2.622711 2.710924 2.650987 2.735669 2.625004 2.663646 2.733866 2.688117 2.782045 2.749954 2.601583 2.974947 2.935104 2.694571 2.706696 2.723776 2.790273 2.768927 2.899562 2.846845 2.722444 2.865011 2.811270 2.768957 2.941274 2.827445 2.995480 2.900479 3.740740 3.964496 5.166018 5.384793 57.409220 57.408090 57.406823 57.405982 57.409351 57.413865 57.409403 57.406706 57.394111 57.400476 57.407803 57.397278 57.396186 57.395208 57.385698 57.386197 57.379915 57.384383 57.394935 57.397778 57.396278 57.381049 57.387088 80.073059 80.071125 105.842107 105.842964 1.148062446326D+03 PT191825.100S 2017-06-25T19:34:41.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13246 0.85919 0.97446 0.84263 1.32263 1.03170 1.04615 0.41018 0.33389 0.21949 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13251 0.85918 0.97306 0.85926 1.29780 1.03349 1.04880 0.42226 0.38176 0.22773 1.13232 0.85935 0.94257 0.91448 1.02718 1.16596 1.23828 0.25553 0.34554 0.40571 1.15930 0.83101 0.82003 0.74675 0.97247 0.99122 1.06760 0.14202 0.13956 0.22405 1.15917 0.83108 0.82059 0.76249 0.97324 1.15947 0.97887 0.14243 0.49815 0.15220 1.17437 0.81421 0.73427 0.62869 0.79690 0.93862 0.88531 0.08191 0.20471 0.08644 1.17437 0.81420 0.73410 0.62052 0.93569 0.86362 0.82044 0.19221 0.05488 0.10965 1.17431 0.81412 0.72875 0.69404 0.86665 0.83876 0.94209 0.11566 0.12371 0.23838 1.17430 0.81425 0.72733 0.60066 0.87459 0.92823 0.85240 0.08648 0.21851 0.07628 1.17431 0.81424 0.72704 0.60435 0.92413 0.84915 0.87992 0.21019 0.06502 0.11365 1.17459 0.81400 0.79272 0.25373 0.89150 0.73013 0.84238 0.08297 0.15284 0.03904 1.17430 0.81391 0.74879 0.40281 0.79440 0.90769 0.88864 -0.04694 0.01644 0.14339 1.17426 0.81439 0.72396 0.68461 0.87403 0.91341 0.91363 0.14686 0.21890 0.22333 1.17425 0.81439 0.72401 0.68481 0.91594 0.90540 0.88022 0.22077 0.20555 0.15765 1.17442 0.81381 0.75771 0.40160 0.91408 0.85674 0.79823 -0.11084 -0.10065 0.09690 1.17440 0.81392 0.75563 0.38530 0.91939 0.84995 0.81119 -0.15999 -0.05179 0.11745 1.17428 0.81403 0.74196 0.56978 0.90897 0.89249 0.84779 0.09580 0.25797 0.27173 1.17430 0.81403 0.74426 0.58133 0.92355 0.88083 0.83857 0.15690 0.25057 0.25287 1.17445 0.81398 0.77652 0.29058 0.76119 0.91712 0.85727 -0.03843 -0.03243 0.08673 1.17417 0.81424 0.72064 0.74914 0.91572 0.89362 0.92992 0.19467 0.19794 0.24078 1.17419 0.81430 0.72153 0.73341 0.93298 0.88967 0.90848 0.27763 0.18362 0.20532 1.17437 0.81409 0.74195 0.68084 0.89105 0.82248 0.89039 0.09680 0.13450 0.15593 1.17439 0.81393 0.75486 0.41841 0.88784 0.92265 0.77631 -0.15757 -0.21424 0.20650 1.17438 0.81407 0.75024 0.55125 0.91964 0.92308 0.77161 0.08414 0.17271 0.25221 1.17439 0.81402 0.75176 0.56617 0.92550 0.92818 0.75792 0.06345 0.17875 0.23131 1.17442 0.81415 0.75555 0.51782 0.91810 0.92679 0.75785 0.03151 0.08611 0.24318 1.17442 0.81413 0.75584 0.51879 0.91767 0.92928 0.75489 0.00017 0.10828 0.24523 1.17442 0.81417 0.75565 0.52836 0.93724 0.90561 0.75892 0.14632 -0.02138 0.24122 0.51319 0.30329 0.51749 0.28119 0.51229 0.30392 0.51758 0.29167 0.51296 0.29443 0.51171 0.25037 0.51211 0.27124 0.51416 0.27429 0.51231 0.27063 0.51543 0.28712 0.49720 0.20682 0.51065 0.28426 0.51092 0.28391 0.51080 0.26601 0.51048 0.28249 0.51060 0.28203 0.51080 0.26717 0.51703 0.22836 0.51280 0.23043 0.50053 0.20698 0.50827 0.26921 0.51322 0.27226 0.50912 0.27022 0.50694 0.24781 0.51150 0.24797 0.51345 0.26730 0.51041 0.26416 0.51621 0.25621 0.51283 0.22338 0.51622 0.25764 0.51606 0.25804 0.51593 0.25587 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O N N C C 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 H H H H H -0.235850 -0.286917 -0.094009 -0.477676 -0.345427 -0.319697 -0.536482 -0.353040 -0.361988 0.226112 0.156558 -0.687373 -0.683004 0.397999 0.384572 -0.574796 -0.617212 0.393010 -0.830849 -0.841134 -0.402395 0.416936 -0.413336 -0.391459 -0.225473 -0.218701 -0.240550 0.183524 0.201321 0.183793 0.190743 0.192608 0.237917 0.216654 0.211554 0.217061 0.197455 0.295985 0.205095 0.205171 0.223195 0.207035 0.207366 0.222026 0.254615 0.256776 0.292483 0.222519 0.214524 0.220666 0.245256 0.240534 0.219255 0.225425 0.227584 0.263792 0.226136 0.225904 0.228207 0.00000 4.41463451e-01 2.83915051e-01 -1.19734430e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1221 0.7216 -3.0433 3.3229 -143.1751 -151.9328 -169.0049 -4.9539 -14.1749 9.6028 11.5292 2.7715 -14.3007 -4.9539 -14.1749 9.6028 -158.1087 -3.9384 -14.7853 -67.3084 9.2469 -4.0533 -17.7557 -5.1190 -7.1377 -6.5370 -22164.9945 -2076.5157 -1575.6381 104.2999 -169.5963 126.5017 38.3902 100.2043 21.7664 -4060.8224 -4508.7744 -623.0385 91.7023 3.6972 69.2441 0 -1154.0472158 8.8E-9 8.304E-6 8.5716818,2.0605189,-10.6322007,-3.683067,-10.5387041,7.1394445 C01 [X(C23H32N2O2)] 0.4414635 0.2839151 -1.1973443 @ -0.000007933 -0.000014744 -0.000014011 -0.000035080 0.000009045 0.000010982 -0.000025962 -0.000001449 -0.000016388 -0.000005229 -0.000008726 0.000028414 0.000028740 -0.000005174 0.000015931 -0.000011093 -0.000002365 -0.000002376 -0.000007749 -0.000002529 0.000012464 0.000026352 0.000002779 -0.000001568 0.000001056 -0.000002517 -0.000004025 0.000010913 0.000038404 -0.000000294 0.000003197 0.000001304 -0.000009949 -0.000009747 0.000006501 -0.000003494 -0.000001170 -0.000005421 0.000005893 -0.000000886 -0.000006324 0.000002048 -0.000006475 0.000002037 0.000000526 -0.000006664 0.000002107 0.000003864 -0.000000034 -0.000006669 0.000011856 0.000015300 0.000000973 -0.000016605 -0.000008268 0.000012466 -0.000004583 -0.000003609 0.000000616 -0.000000113 0.000023857 -0.000010657 -0.000015751 0.000005122 -0.000009224 -0.000007803 -0.000001329 -0.000004599 -0.000003400 -0.000009440 -0.000004693 -0.000010989 0.000003091 -0.000007342 0.000000275 0.000003414 0.000012140 0.000003671 0.000005864 -0.000006430 -0.000001116 -0.000007542 0.000006700 0.000006512 0.000001089 -0.000004170 -0.000000774 0.000000976 -0.000001591 -0.000001915 0.000006084 0.000005744 -0.000000461 0.000005597 0.000002313 -0.000004146 0.000004147 0.000005151 -0.000001757 -0.000000966 0.000001449 -0.000004576 -0.000005989 -0.000005610 0.000004282 -0.000003844 -0.000003054 0.000001249 -0.000001266 0.000000245 -0.000004351 -0.000002324 0.000005398 0.000003358 -0.000002509 0.000002601 0.000004844 -0.000001780 0.000000490 0.000005935 0.000000109 0.000000105 0.000001628 -0.000000606 -0.000000936 -0.000000490 0.000003943 -0.000000636 0.000002390 -0.000000241 -0.000002440 -0.000000560 -0.000009168 -0.000002957 0.000004237 0.000001517 0.000000717 -0.000001892 0.000003593 0.000004265 -0.000001315 0.000011151 -0.000003227 0.000006098 0.000001941 -0.000008055 -0.000004978 -0.000004072 -0.000007188 0.000001096 0.000004147 0.000002696 0.000002162 0.000001928 -0.000000267 0.000000967 0.000001412 0.000001381 0.000004798 0.000010678 0.000004866 0.000007579 -0.000002923 0.000005939 -0.000007853 -0.000001893 0.000001710 0.000000566 -0.000000317 0.000000440 -0.000000233 -0.000000429 -0.000000844 -0.000000326 0.000001321 -0.000000744 -0.000005532 336.25829999999974 AuxInfo=1/0/N:12,13,19,20,8,9,27,25,26,23,24,5,6,16,17,7,21,14,15,22,18,10,11,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:59O1ONNCCCCCC3C3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s4s7;s4;s8;s9;s11;s11;s14;s15;s2s16s17;s14;s15;s2;s21;s22;s22;s23;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s12;s12;s12;s13;s13;s13;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000028233 EM64L-G09RevD.01 25-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H32N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 0 1 AuxInfo=1/0/N:12,13,19,20,8,9,27,25,26,23,24,5,6,16,17,7,21,14,15,22,18,10,11,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:59O1ONNCCCCCC3C3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s4s7;s4;s8;s9;s11;s11;s14;s15;s2s16s17;s14;s15;s2;s21;s22;s22;s23;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s12;s12;s12;s13;s13;s13;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31666.inp" -scrdir="/scratch/" chk=000028233-Freq.chk nprocshared=12 mem=21GB #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 000028233 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 16 16 14 14 12 12 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000073 0.000015 0.123997 0.022525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.743636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2312.5439155539 334 776 334 100 100 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 59 59 59 1.00e+00 60 F C23H32N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:12,13,19,20,8,9,27,25,26,23,24,5,6,16,17,7,21,14,15,22,18,10,11,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:59O1ONNCCCCCC3C3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s4s7;s4;s8;s9;s11;s11;s14;s15;s2s16s17;s14;s15;s2;s21;s22;s22;s23;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s12;s12;s12;s13;s13;s13;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4295792 0.0544612 0.0532775 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= 25651 NPrTT= 128934 LenC2= 18810 LenP2D= 55898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.74D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 308 309 310 311 312 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1153.49002565670 -1153.48835885670 0.001666800001 -1153.80086022793 -0.312501371234 -1152.89559128822 0.905268939712 -1153.97142561925 -1.075834331028 -1154.04319088922 -0.071765269971 -1154.04668241251 -0.003491523294 -1154.04686003988 -0.000177627368 -1154.04693078965 -0.000070749772 -1154.04721356748 -0.000282777823 -1154.04720816837 0.000005399106 -1154.04721497611 -0.000006807742 -1154.04721491779 0.000000058324 -1154.04721502432 -0.000000106532 -1154.04721503375 -0.000000009426 -1154.04721503381 -0.000000000062 -1154.04721503391 -0.000000000096 -1154.04721503387 0.000000000031 -1154.04721503 18 1.148062458190e+03 -7.309802231547e+03 2.695148642769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1584106913. IVT= 359908 IEndB= 359908 NGot= 2818572288 MDV= 1253262896 LenX= 1253262896 LenY= 1253150899 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 2818571360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1583764389. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 5.68D+02 8.82D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 1.47D+02 2.28D+00. 177 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 4.22D-01 6.87D-02. 177 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 1.36D-04 9.46D-04. 91 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 2.23D-08 1.18D-05. 6 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 1.77D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 1.35D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 807 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.565 -7.128 249.302 4.704 22.001 196.120 588.797 -5.406 459.950 7.074 67.120 350.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6834.600S 2017-06-25T19:44:19.000+02:00 -18.79048 -18.72710 -14.03308 -13.98861 -9.99462 -9.96064 -9.95959 -9.93658 -9.93037 -9.92018 -9.91922 -9.91828 -9.91710 -9.91509 -9.90757 -9.90714 -9.90552 -9.90520 -9.90161 -9.89973 -9.89945 -9.89729 -9.89059 -9.88482 -9.88165 -9.87844 -9.87789 -0.96739 -0.94081 -0.85252 -0.83653 -0.78055 -0.77160 -0.71224 -0.71074 -0.70705 -0.69537 -0.67764 -0.67268 -0.65164 -0.62839 -0.62554 -0.61770 -0.61017 -0.56784 -0.55199 -0.54255 -0.53737 -0.52561 -0.51935 -0.51061 -0.50725 -0.47945 -0.46514 -0.46297 -0.43810 -0.43494 -0.43029 -0.42587 -0.42470 -0.40702 -0.40063 -0.39288 -0.39006 -0.38088 -0.38000 -0.37391 -0.37122 -0.36936 -0.36679 -0.36095 -0.35890 -0.35813 -0.34805 -0.34555 -0.34162 -0.33658 -0.33206 -0.32925 -0.32452 -0.32070 -0.31442 -0.31287 -0.30971 -0.30308 -0.30078 -0.30020 -0.29658 -0.28754 -0.28203 -0.27836 -0.27507 -0.26779 -0.23182 -0.22518 -0.21990 -0.21274 -0.20036 -0.18285 -0.15654 -0.03984 -0.03819 -0.03653 -0.02961 -0.01020 0.03866 0.05378 0.06952 0.08411 0.08773 0.09031 0.09517 0.09705 0.09779 0.10365 0.10445 0.10563 0.11056 0.11309 0.12108 0.12687 0.13086 0.13272 0.13579 0.14115 0.14439 0.14849 0.15088 0.15321 0.15586 0.15984 0.16487 0.16551 0.16597 0.16984 0.17120 0.17948 0.18107 0.18332 0.18494 0.18619 0.18899 0.19206 0.19466 0.19775 0.20092 0.20693 0.21210 0.21893 0.22507 0.22605 0.22697 0.23063 0.23707 0.24175 0.24502 0.24562 0.24988 0.25505 0.25905 0.27003 0.27138 0.27526 0.27688 0.28186 0.28529 0.28810 0.29303 0.29483 0.29958 0.30771 0.31546 0.31681 0.32149 0.32874 0.33561 0.33817 0.34155 0.34297 0.34862 0.35076 0.35561 0.35901 0.35958 0.36651 0.36923 0.37228 0.37773 0.38051 0.38480 0.39145 0.39428 0.39670 0.40284 0.40489 0.40641 0.40908 0.41315 0.41796 0.41851 0.42718 0.43275 0.43618 0.44050 0.44335 0.44855 0.45264 0.45651 0.46278 0.46919 0.47164 0.48302 0.48728 0.49761 0.50562 0.51242 0.51972 0.52231 0.53223 0.54408 0.55965 0.56927 0.58056 0.58824 0.60458 0.61027 0.62802 0.62971 0.63509 0.64439 0.65823 0.66999 0.67375 0.70505 0.71141 0.72330 0.73624 0.75088 0.75960 0.77300 0.79794 0.82439 0.82769 0.83459 0.85196 0.86231 0.86823 0.87591 0.88107 0.90097 0.90154 0.91164 0.91706 0.92390 0.94018 0.94895 0.95033 0.95548 0.97132 0.97477 0.98267 0.98658 1.01305 1.02768 1.03224 1.04068 1.04514 1.04978 1.05349 1.05737 1.06348 1.07793 1.08328 1.08621 1.08956 1.09922 1.10239 1.11601 1.11908 1.13064 1.13688 1.14681 1.16080 1.17088 1.17831 1.18914 1.19722 1.21570 1.22472 1.24012 1.25337 1.26474 1.28213 1.29628 1.31066 1.31739 1.33330 1.34771 1.35512 1.39983 1.43865 1.45389 1.48095 1.52674 1.55372 1.74870 1.83072 22.30394 22.33884 22.45667 22.50746 22.52191 22.53516 22.55231 22.55612 22.59792 22.60399 22.60654 22.62594 22.63150 22.63772 22.65528 22.66198 22.67150 22.67441 22.67913 22.69445 22.73518 22.77704 22.81939 31.52245 31.55140 41.56979 41.58588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O N N C C 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 H H H H H -0.235861 -0.286918 -0.093995 -0.477673 -0.345501 -0.319723 -0.536466 -0.353021 -0.361964 0.226136 0.156527 -0.687369 -0.683014 0.397997 0.384617 -0.574760 -0.617226 0.392954 -0.830852 -0.841144 -0.402393 0.416971 -0.413302 -0.391491 -0.225473 -0.218699 -0.240558 0.183546 0.201341 0.183793 0.190745 0.192595 0.237919 0.216654 0.211556 0.217059 0.197451 0.295977 0.205094 0.205169 0.223194 0.207037 0.207367 0.222027 0.254617 0.256778 0.292481 0.222524 0.214527 0.220669 0.245260 0.240536 0.219254 0.225421 0.227571 0.263795 0.226134 0.225899 0.228209 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.235861 -0.286918 -0.093995 -0.181696 0.039386 0.054815 -0.105952 0.075190 0.052546 0.226136 0.156527 -0.053912 -0.046584 0.397997 0.384617 -0.320143 -0.360448 0.392954 -0.101321 -0.134679 0.042283 0.416971 -0.185731 -0.127696 0.000662 0.007200 -0.012349 0.00000 4.42813032e-01 2.81023460e-01 -1.19755391e+00 4.00565145e+02 -7.12834117e+00 2.49301913e+02 4.70444345e+00 2.20006094e+01 1.96120368e+02 -5.9237 -2.5604 -0.0009 0.0012 0.0017 6.2814 11.9934 16.2432 18.7927 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.6453 14.0638 18.0109 24.3476 29.9554 50.4257 57.2593 60.2352 64.9135 70.6349 76.7643 94.0604 105.0912 128.9384 146.9479 173.6520 179.0870 188.4734 198.0867 212.2369 214.9473 220.0843 224.8937 229.1738 240.2196 247.9026 259.2844 305.7512 314.4629 322.1578 354.0831 376.4991 385.7326 392.7128 401.4777 440.2067 468.4990 486.2200 502.2893 519.3051 519.6481 548.4918 556.2539 581.0606 601.0900 613.6813 619.1872 650.3502 702.1420 711.2965 736.1206 740.8733 743.4232 747.2308 806.3289 818.9028 823.4321 848.5013 855.3592 867.4037 871.0965 872.6814 895.3360 910.8933 911.4564 919.4775 938.7496 959.5491 968.3936 978.4804 986.4167 989.8972 995.8222 1015.9906 1027.2657 1038.7714 1043.0040 1044.7822 1046.3991 1047.0444 1053.0951 1072.8646 1084.8461 1088.7297 1113.3746 1117.3906 1136.5178 1154.1802 1171.9078 1185.2272 1196.4515 1202.6064 1204.6630 1223.2030 1231.8801 1247.4198 1257.7055 1259.3293 1279.7977 1290.4529 1294.2246 1307.4384 1312.9706 1318.4211 1319.8144 1357.0432 1360.4553 1368.6118 1375.6843 1378.3822 1390.5904 1391.0743 1392.0192 1397.7485 1399.5568 1428.6915 1440.6118 1446.6543 1451.3130 1456.7668 1462.9866 1467.6744 1467.9877 1470.4810 1473.8338 1474.9448 1476.9216 1479.4081 1479.5688 1486.4325 1486.7814 1489.2510 1490.7842 1495.8504 1594.8064 1597.2285 1619.3665 1621.2366 1631.2097 2837.1697 2840.7977 2855.3791 2935.1750 2963.5137 2971.4264 2972.9200 2978.1607 2986.4904 2992.4067 2992.4673 3007.4474 3023.5427 3038.8365 3041.4472 3043.7108 3059.6015 3069.3599 3070.6047 3071.9886 3075.9109 3076.2878 3085.9852 3091.7922 3113.4529 3127.5193 3141.0853 3152.4301 3154.8797 3158.1101 3171.3865 3502.7385 3.8168 3.9666 4.2460 4.5286 4.4880 4.1683 2.9296 3.8706 2.3847 2.0428 2.0807 4.6587 3.9581 3.6971 4.1869 1.4674 1.7585 1.9895 3.4270 1.4944 1.9140 1.6808 1.3906 2.5331 2.3584 2.5977 2.7679 3.3013 2.8718 3.5877 3.6392 3.5194 3.3462 4.1788 2.8436 3.4799 2.8978 2.9479 4.4708 3.3577 4.4709 4.7866 2.7559 1.5591 3.2615 4.0337 4.5095 6.1192 2.1710 3.4480 2.2335 1.2008 1.4102 1.4192 4.6559 3.5448 3.5783 1.3800 1.2505 1.3559 1.4019 1.3352 1.5546 2.1287 1.4858 3.7257 5.2920 2.1563 2.5364 1.3845 2.4117 6.1769 1.3338 1.7426 2.1329 1.7933 1.9726 2.4453 1.8494 2.5134 1.7240 2.1656 1.5717 2.0070 2.1141 2.2213 2.0977 1.7897 1.0547 1.1093 2.0777 2.4070 1.2675 1.8716 1.8671 1.2934 1.4650 1.5493 1.3271 1.1998 1.1458 1.9170 1.4410 2.0438 1.4623 1.3966 1.9204 1.4072 1.7614 3.2059 1.2166 4.1161 1.2220 1.2702 1.2420 2.6050 2.1559 1.5007 1.4383 1.1333 1.1532 1.1404 1.1854 1.0850 1.1137 1.1172 1.0588 1.0428 1.0433 2.0645 1.1065 1.0917 1.2762 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