Gaussian 09 GINC-KIMIK2065 CBGUSER 000153918 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.25829999999974 0 1 AuxInfo=1/0/N:24,21,14,27,26,25,23,16,22,15,17,12,11,19,20,10,18,13,7,8,5,6,9,4,3,1,2/E:(14,15)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:53OONNC3C3C3C3CC3CC3C3CC3C3C3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5s6;s3s6;s4;;s4s10;s5s10;s6;s3;s7;s10s15;s8;s13;s1s9;s2s9;s9;s17s18;s13;s14;s18;s23;s25s26;s11;s11;s12;s4;s14;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s23;s24;s24;s24;s25;s26;s27;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24548.inp" -scrdir="/scratch/" chk=000153918.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153918 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 21 22 23 23 24 24 24 25 25 26 26 27 19 52 20 53 5 8 14 9 11 31 7 12 7 8 13 15 17 19 20 21 11 12 16 28 29 30 18 23 24 32 33 16 34 35 22 36 22 25 37 38 39 40 41 42 43 44 26 45 46 47 48 27 49 27 50 51 1.4228 0.9724 1.4225 0.972 1.3702 1.3726 1.4503 1.4625 1.4405 1.0202 1.3971 1.4007 1.448 1.3987 1.4383 1.4146 1.3967 1.542 1.5407 1.5364 1.4923 1.3944 1.3894 1.094 1.0942 1.0853 1.4231 1.4123 1.519 1.0949 1.0948 1.4012 1.0843 1.0876 1.3927 1.085 1.3968 1.4039 1.0964 1.0925 1.0961 1.0925 1.0967 1.0955 1.0967 1.0889 1.3965 1.0828 1.095 1.0943 1.0951 1.3936 1.0885 1.3893 1.0862 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 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 19 20 5 5 8 9 9 11 3 3 7 7 7 8 5 5 6 3 3 6 4 4 4 19 19 20 11 11 12 4 4 4 10 10 28 5 5 10 6 6 18 3 3 3 24 24 32 7 7 16 10 10 15 8 8 22 13 13 22 1 1 1 9 9 37 2 2 2 9 9 39 9 9 9 41 41 42 17 17 18 13 13 26 14 14 14 46 46 47 18 18 27 23 23 27 25 25 26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 52 53 8 14 14 11 31 31 7 12 12 8 13 13 6 15 15 6 17 17 19 20 21 20 21 21 12 16 16 10 28 29 28 29 29 10 30 30 18 23 23 24 32 33 32 33 33 16 34 34 15 35 35 22 36 36 22 25 25 9 37 38 37 38 38 9 39 40 39 40 40 41 42 43 42 43 43 18 44 44 26 45 45 46 47 48 47 48 48 27 49 49 27 50 50 26 51 51 107.1778 107.7832 111.0192 124.455 124.5258 111.5357 109.5849 109.8584 107.2793 129.2987 123.4219 106.2922 136.0201 117.6877 107.5031 117.1648 135.3321 107.9062 128.5354 123.5584 108.414 108.4173 107.8419 112.5423 110.5091 108.9842 119.5962 119.7978 120.606 112.3113 113.1521 113.3144 105.5404 105.8655 106.0072 117.8735 121.4141 120.7106 118.9853 122.7352 118.2795 112.2376 108.6059 108.6789 110.5657 110.6439 105.879 120.1787 121.7338 118.0875 120.7551 120.5746 118.6701 118.0451 122.1541 119.7997 120.3081 119.63 120.0619 111.692 107.7604 104.6892 111.1177 112.757 108.4994 110.9158 107.5603 104.8709 111.4098 113.7188 107.9819 111.2358 111.9277 111.3594 107.1718 107.4836 107.4251 121.4153 118.1599 120.4247 121.076 121.6919 117.2321 111.2685 110.2503 111.2496 108.1096 107.7302 108.1051 120.9174 120.5771 118.5055 120.1729 119.8604 119.9667 119.9242 120.0036 120.0721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 52 52 52 53 53 53 8 8 14 14 5 5 14 14 5 5 5 8 8 8 11 11 11 31 31 31 9 9 9 31 31 31 3 3 12 12 3 3 7 7 8 8 13 13 7 7 13 13 7 7 8 8 5 5 6 6 3 3 6 6 4 4 4 20 20 20 21 21 21 4 4 4 19 19 19 21 21 21 4 4 4 19 19 19 20 20 20 12 12 12 16 16 16 11 11 16 16 11 11 12 12 6 6 23 23 6 6 18 18 3 3 3 32 32 32 33 33 33 7 7 34 34 8 8 36 36 13 13 25 25 13 13 22 22 13 13 45 45 18 18 49 49 23 23 50 50 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 25 25 25 25 26 26 26 26 19 19 19 20 20 20 5 5 5 5 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 23 23 23 23 24 24 24 24 24 24 24 24 24 16 16 16 16 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 37 38 9 39 40 7 12 7 12 6 17 6 17 24 32 33 24 32 33 19 20 21 19 20 21 10 28 29 10 28 29 6 15 6 15 10 30 10 30 5 15 5 15 3 17 3 17 18 23 18 23 16 34 16 34 22 36 22 36 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 41 42 43 41 42 43 41 42 43 4 28 29 4 28 29 5 30 5 30 15 35 15 35 22 25 22 25 26 45 26 45 46 47 48 46 47 48 46 47 48 10 35 10 35 18 44 18 44 17 44 17 44 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 51 -179.0361 -56.722 58.6439 -64.4702 173.4682 58.6931 -0.0459 179.9753 -179.9548 0.0665 0.0244 -179.963 179.9332 -0.0543 -90.1 32.453 147.1967 90.0033 -147.4437 -32.7 61.6822 -60.779 -178.6428 -60.1896 177.3493 59.4854 179.5662 60.1968 -60.5246 -58.7202 -178.0896 61.189 0.0483 -179.986 -179.9714 -0.0057 179.9904 0.4842 0.0147 -179.4915 -0.0338 -179.9904 179.9808 0.0242 0.0064 179.9946 179.9949 -0.0169 179.9991 0.0029 0.015 -179.9813 -0.0113 179.9742 179.9422 -0.0724 179.9791 -0.3985 -0.0065 179.6158 177.2297 56.8616 -65.2022 -62.8549 176.777 54.7132 59.2398 -61.1284 176.8079 -177.0311 -57.2437 65.0639 63.0554 -177.1572 -54.8497 -59.8978 59.8897 -177.8028 -60.3192 179.821 59.5526 58.0205 -61.8393 177.8923 -177.8173 62.323 -57.9455 90.0585 -146.2148 -34.0922 -89.9959 33.7307 145.8534 179.9385 -0.5517 -0.0066 179.5032 -179.9549 0.2029 -0.01 -179.8521 0.0097 -179.9657 -179.9939 0.0307 179.9551 -0.0187 -0.0412 179.9851 -60.091 179.9663 60.0415 178.4722 58.5295 -61.3953 61.495 -58.4477 -178.3725 0.0192 179.8643 -179.9668 -0.1217 0.0325 179.9249 -179.599 0.2934 -0.0343 -179.9243 179.9409 0.0509 0.0112 179.9926 -179.9642 0.0171 0.0093 -179.9791 179.9842 -0.0042 -0.044 179.9925 179.9743 0.0108 0.0336 179.9972 -179.978 -0.0144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 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= 23005 NPrTT= 117048 LenC2= 18134 LenP2D= 55435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.66D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00179 0.00282 0.00355 0.00465 0.00479 0.00492 0.00729 0.00890 0.01216 0.01640 0.01643 0.01696 0.01778 0.01810 0.01855 0.01882 0.01963 0.01974 0.02029 0.02034 0.02063 0.02069 0.02081 0.02103 0.02107 0.02122 0.02142 0.02151 0.02164 0.02175 0.02180 0.02204 0.02235 0.02241 0.03031 0.04223 0.04947 0.05239 0.05329 0.05471 0.05514 0.05629 0.05656 0.05693 0.05698 0.05842 0.06013 0.06264 0.06723 0.06929 0.09662 0.09876 0.11558 0.12243 0.12849 0.12984 0.13397 0.13710 0.13978 0.15517 0.15632 0.15918 0.15958 0.15975 0.15991 0.15996 0.15999 0.16000 0.16000 0.16000 0.16007 0.16026 0.16057 0.16095 0.16266 0.16457 0.17214 0.19647 0.21697 0.21992 0.22088 0.22411 0.22422 0.22703 0.23197 0.23605 0.24344 0.24518 0.24706 0.24728 0.24932 0.24987 0.25069 0.25461 0.26982 0.27995 0.28880 0.29959 0.30376 0.33216 0.33530 0.34051 0.34097 0.34117 0.34182 0.34228 0.34242 0.34247 0.34263 0.34318 0.34410 0.34486 0.34574 0.34753 0.34927 0.34977 0.35086 0.35241 0.35264 0.35342 0.35397 0.35502 0.35658 0.36630 0.36787 0.37238 0.37944 0.38315 0.39472 0.40974 0.41022 0.41479 0.41688 0.42501 0.43539 0.44093 0.44252 0.44538 0.44977 0.45193 0.45407 0.45572 0.45693 0.45821 0.46644 0.46797 0.46955 0.47746 0.48309 0.49879 0.52810 0.52986 RFO step: Lambda=-2.32705038D-08. 1 2 0.00084293 0.00000051 0.00000042 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 2.80251 1.86717 2.76125 1.88962 2.65609 2.65621 2.77511 2.80650 2.78914 1.93899 2.72603 2.66750 2.75705 2.70074 2.72186 2.68404 2.69098 2.94701 2.95373 2.91689 2.88715 2.66859 2.69557 2.09341 2.11272 2.07216 2.74701 2.70769 2.92025 2.08811 2.08871 2.65912 2.06617 2.06844 2.63329 2.06891 2.72261 2.70587 2.09811 2.09753 2.08395 2.10494 2.09384 2.08052 2.08597 2.07184 2.64479 2.06468 2.08622 2.08895 2.08645 2.64154 2.07291 2.69810 2.07083 2.06995 1.93252 1.85561 1.89192 2.19592 2.19358 2.12544 1.97354 1.97361 1.89824 2.24813 2.13682 1.85793 2.34260 2.08265 1.86352 2.05705 2.36260 1.91304 2.22702 2.14312 1.92038 1.90953 1.87545 1.92179 1.92052 1.91561 2.09325 2.09877 2.09087 1.94546 1.88166 1.99158 1.90306 1.88663 1.85172 2.06880 2.11991 2.09447 2.05761 2.16480 2.06078 1.97424 1.88764 1.89068 1.92439 1.92416 1.85861 2.09176 2.11427 2.07716 2.12097 2.05696 2.10516 2.05987 2.11763 2.10568 2.09830 2.08318 2.10171 1.90324 1.92113 1.90876 1.90813 1.91556 1.90701 1.97732 1.85908 1.92318 1.89152 1.91700 1.89292 1.93192 1.93241 1.91549 1.89488 1.89529 1.89296 2.12481 2.09246 2.06591 2.11591 2.08777 2.07951 1.93534 1.92599 1.93532 1.89043 1.88432 1.89095 2.11479 2.07026 2.09814 2.10452 2.09049 2.08818 2.08720 2.10243 2.09355 3.08536 -1.10465 0.99059 -0.81327 -2.89119 1.34221 0.01525 -3.12691 3.09585 -0.04630 -0.01522 3.13146 -3.09593 0.05075 -1.56037 0.57634 2.58422 1.50996 -2.63652 -0.62863 0.97693 -1.13657 3.06778 -1.46519 2.70450 0.62566 2.88178 0.79374 -1.25822 -0.95931 -3.04735 1.18387 -0.00950 3.13620 3.13262 -0.00487 -3.12696 0.01607 0.01400 -3.12615 0.00026 3.13669 3.14145 -0.00531 0.00911 -3.13728 -3.13215 0.00465 3.13970 -0.00265 -0.00234 3.13849 -0.00283 3.13993 -3.13882 0.00393 3.13177 -0.01300 -0.00412 3.13429 -3.06898 1.11303 -0.97841 -0.96284 -3.06402 1.12773 1.15095 -0.95023 -3.04167 -2.97459 -0.91543 1.14972 1.19595 -3.02808 -0.96292 -0.92077 1.13839 -3.07964 -1.06145 3.11949 1.03031 1.02932 -1.07293 3.12108 -3.13638 1.04455 -1.04462 2.43931 -1.76855 0.23713 -0.72831 1.34702 -2.93049 3.10033 -0.04268 -0.01535 3.12482 -3.10747 0.04864 0.00813 -3.11895 -0.00023 -3.14088 -3.14111 0.00143 3.14133 -0.00105 -0.00103 3.13978 -1.04834 3.14015 1.04482 3.11876 1.02407 -1.07127 1.07150 -1.02319 -3.11852 0.00118 3.12787 -3.14155 -0.01486 0.00137 3.14099 -3.13706 0.00256 0.00073 -3.13892 3.14137 0.00172 -0.00100 3.14140 3.14154 0.00075 0.00015 3.14134 -3.14065 0.00053 0.00011 -3.14100 3.14089 -0.00023 0.00032 3.14144 -3.14086 0.00025 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00001 -0.00003 0.00030 0.00030 0.00029 0.00025 0.00026 0.00024 0.00026 0.00026 0.00025 0.00004 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00006 0.00005 0.00005 0.00006 0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 2.80258 1.86720 2.76124 1.88955 2.65607 2.65622 2.77511 2.80674 2.78930 1.93905 2.72605 2.66749 2.75705 2.70075 2.72187 2.68404 2.69097 2.94690 2.95368 2.91692 2.88715 2.66859 2.69558 2.09343 2.11269 2.07216 2.74703 2.70768 2.92021 2.08814 2.08869 2.65914 2.06617 2.06843 2.63329 2.06891 2.72260 2.70586 2.09812 2.09753 2.08390 2.10497 2.09383 2.08051 2.08598 2.07184 2.64480 2.06467 2.08622 2.08896 2.08646 2.64155 2.07291 2.69809 2.07083 2.06995 1.93235 1.85544 1.89193 2.19586 2.19367 2.12530 1.97328 1.97337 1.89824 2.24810 2.13684 1.85794 2.34260 2.08265 1.86351 2.05703 2.36263 1.91303 2.22704 2.14311 1.92053 1.90940 1.87534 1.92179 1.92052 1.91569 2.09325 2.09877 2.09087 1.94541 1.88162 1.99158 1.90306 1.88667 1.85178 2.06880 2.11990 2.09448 2.05761 2.16480 2.06078 1.97427 1.88764 1.89063 1.92442 1.92417 1.85858 2.09177 2.11429 2.07712 2.12096 2.05694 2.10519 2.05988 2.11765 2.10565 2.09829 2.08317 2.10173 1.90322 1.92106 1.90877 1.90817 1.91561 1.90700 1.97732 1.85900 1.92321 1.89163 1.91692 1.89296 1.93191 1.93245 1.91544 1.89489 1.89529 1.89297 2.12482 2.09245 2.06592 2.11591 2.08776 2.07951 1.93533 1.92601 1.93538 1.89042 1.88429 1.89092 2.11479 2.07027 2.09812 2.10451 2.09048 2.08819 2.08720 2.10241 2.09357 3.08345 -1.10657 0.98862 -0.81317 -2.89116 1.34223 0.01516 -3.12699 3.09623 -0.04592 -0.01517 3.13145 -3.09633 0.05029 -1.55931 0.57745 2.58529 1.51156 -2.63486 -0.62703 0.97604 -1.13747 3.06692 -1.46505 2.70463 0.62583 2.88220 0.79422 -1.25779 -0.95992 -3.04790 1.18328 -0.00940 3.13630 3.13270 -0.00478 -3.12701 0.01609 0.01396 -3.12613 0.00021 3.13663 3.14134 -0.00542 0.00911 -3.13722 -3.13211 0.00475 3.13971 -0.00266 -0.00239 3.13843 -0.00292 3.13987 -3.13891 0.00388 3.13177 -0.01307 -0.00419 3.13416 -3.06924 1.11284 -0.97863 -0.96316 -3.06428 1.12744 1.15073 -0.95038 -3.04185 -2.97440 -0.91528 1.14994 1.19604 -3.02802 -0.96280 -0.92074 1.13838 -3.07958 -1.06152 3.11938 1.03020 1.02936 -1.07293 3.12108 -3.13628 1.04462 -1.04456 2.43937 -1.76858 0.23719 -0.72834 1.34690 -2.93051 3.10024 -0.04284 -0.01537 3.12474 -3.10737 0.04877 0.00815 -3.11890 -0.00025 -3.14089 -3.14112 0.00143 3.14135 -0.00107 -0.00102 3.13975 -1.04804 3.14045 1.04511 3.11901 1.02432 -1.07102 1.07176 -1.02293 -3.11827 0.00122 3.12787 -3.14154 -0.01489 0.00136 3.14098 -3.13700 0.00261 0.00078 -3.13886 3.14141 0.00177 -0.00101 3.14139 3.14154 0.00076 0.00014 3.14133 -3.14063 0.00055 0.00012 -3.14098 3.14089 -0.00021 0.00033 3.14143 -3.14085 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.005240 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.529625e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 21 22 23 23 24 24 24 25 25 26 26 27 19 52 20 53 5 8 14 9 11 31 7 12 7 8 13 15 17 19 20 21 11 12 16 28 29 30 18 23 24 32 33 16 34 35 22 36 22 25 37 38 39 40 41 42 43 44 26 45 46 47 48 27 49 27 50 51 1.483 0.9881 1.4612 0.9999 1.4055 1.4056 1.4685 1.4851 1.4759 1.0261 1.4426 1.4116 1.459 1.4292 1.4403 1.4203 1.424 1.5595 1.563 1.5436 1.5278 1.4122 1.4264 1.1078 1.118 1.0965 1.4537 1.4328 1.5453 1.105 1.1053 1.4071 1.0934 1.0946 1.3935 1.0948 1.4407 1.4319 1.1103 1.11 1.1028 1.1139 1.108 1.101 1.1038 1.0964 1.3996 1.0926 1.104 1.1054 1.1041 1.3978 1.0969 1.4278 1.0958 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 5 5 8 9 9 11 3 3 7 7 7 8 5 5 6 3 3 6 4 4 4 19 19 20 11 11 12 4 4 4 10 10 28 5 5 10 6 6 18 3 3 3 24 24 32 7 7 16 10 10 15 8 8 22 13 13 22 1 1 1 9 9 37 2 2 2 9 9 39 9 9 9 41 41 42 17 17 18 13 13 26 14 14 14 46 46 47 18 18 27 23 23 27 25 25 26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 52 53 8 14 14 11 31 31 7 12 12 8 13 13 6 15 15 6 17 17 19 20 21 20 21 21 12 16 16 10 28 29 28 29 29 10 30 30 18 23 23 24 32 33 32 33 33 16 34 34 15 35 35 22 36 36 22 25 25 9 37 38 37 38 38 9 39 40 39 40 40 41 42 43 42 43 43 18 44 44 26 45 45 46 47 48 47 48 48 27 49 49 27 50 50 26 51 51 110.7251 106.3189 108.3989 125.8172 125.6829 121.7788 113.0755 113.0797 108.7609 128.8082 122.4309 106.4515 134.2214 119.3271 106.7721 117.8604 135.3669 109.6089 127.5986 122.7919 110.0298 109.408 107.4551 110.1102 110.0374 109.7564 119.9344 120.2507 119.7981 111.4667 107.8115 114.109 109.0375 108.096 106.0959 118.5338 121.4621 120.0041 117.8922 124.0337 118.0741 113.1157 108.154 108.3281 110.2592 110.2464 106.4902 119.8487 121.1389 119.0123 121.5225 117.8553 120.6169 118.0219 121.3313 120.6466 120.2237 119.3571 120.4191 109.0475 110.0724 109.3637 109.3275 109.7535 109.2638 113.2921 106.5176 110.1902 108.3763 109.836 108.4562 110.6906 110.7188 109.7497 108.5687 108.5923 108.4588 121.7427 119.8894 118.3678 121.2325 119.6202 119.1473 110.8868 110.3511 110.8857 108.3139 107.9636 108.3435 121.1683 118.6173 120.2143 120.58 119.7761 119.6438 119.5879 120.4606 119.9515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 52 52 52 53 53 53 8 8 14 14 5 5 14 14 5 5 5 8 8 8 11 11 11 31 31 31 9 9 9 31 31 31 3 3 12 12 3 3 7 7 8 8 13 13 7 7 13 13 7 7 8 8 5 5 6 6 3 3 6 6 4 4 4 20 20 20 21 21 21 4 4 4 19 19 19 21 21 21 4 4 4 19 19 19 20 20 20 12 12 12 16 16 16 11 11 16 16 11 11 12 12 6 6 23 23 6 6 18 18 3 3 3 32 32 32 33 33 33 7 7 34 34 8 8 36 36 13 13 25 25 13 13 22 22 13 13 45 45 18 18 49 49 23 23 50 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 25 25 25 25 26 26 26 19 19 19 20 20 20 5 5 5 5 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 23 23 23 23 24 24 24 24 24 24 24 24 24 16 16 16 16 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 37 38 9 39 40 7 12 7 12 6 17 6 17 24 32 33 24 32 33 19 20 21 19 20 21 10 28 29 10 28 29 6 15 6 15 10 30 10 30 5 15 5 15 3 17 3 17 18 23 18 23 16 34 16 34 22 36 22 36 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 41 42 43 41 42 43 41 42 43 4 28 29 4 28 29 5 30 5 30 15 35 15 35 22 25 22 25 26 45 26 45 46 47 48 46 47 48 46 47 48 10 35 10 35 18 44 18 44 17 44 17 44 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 176.7784 -63.2918 56.7567 -46.5968 -165.6531 76.9032 0.8738 -179.1585 177.3794 -2.6529 -0.8723 179.4192 -177.3838 2.9077 -89.4024 33.0218 148.0652 86.5145 -151.0613 -36.0179 55.9737 -65.1207 175.7707 -83.9493 154.9563 35.8476 165.1141 45.4781 -72.0906 -54.9643 -174.6003 67.8309 -0.5441 179.6912 179.4857 -0.279 -179.1618 0.921 0.802 -179.1152 0.0151 179.7191 179.9918 -0.3043 0.5218 -179.753 -179.459 0.2662 179.8917 -0.152 -0.134 179.8223 -0.1619 179.9046 -179.8413 0.2252 179.4375 -0.7451 -0.2358 179.5816 -175.8394 63.7719 -56.0585 -55.1667 -175.5555 64.6142 65.9445 -54.4443 -174.2746 -170.4316 -52.4504 65.8742 68.5227 -173.4961 -55.1714 -52.7564 65.2248 -176.4506 -60.8164 178.7335 59.0325 58.9757 -61.4744 178.8246 -179.7014 59.8485 -59.8525 139.7623 -101.3304 13.5867 -41.729 77.1784 -167.9046 177.636 -2.4456 -0.8795 179.0389 -178.0447 2.7869 0.4661 -178.7024 -0.0132 -179.959 -179.9721 0.0821 179.9849 -0.0602 -0.0589 179.896 -60.0654 179.9174 59.8638 178.6918 58.6746 -61.379 61.3925 -58.6247 -178.6783 0.0678 179.2135 -179.9974 -0.8516 0.0785 179.9652 -179.7403 0.1464 0.0418 -179.8466 179.987 0.0986 -0.0574 179.9888 179.9969 0.0432 0.0088 179.9855 -179.9463 0.0305 0.0065 -179.9661 179.9595 -0.0131 0.0186 179.9913 -179.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.25829999999974 AuxInfo=1/0/N:24,21,14,27,26,25,23,16,22,15,17,12,11,19,20,10,18,13,7,8,5,6,9,4,3,1,2/E:(14,15)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:53OONNC3C3C3C3CC3CC3C3CC3C3C3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5s6;s3s6;s4;;s4s10;s5s10;s6;s3;s7;s10s15;s8;s13;s1s9;s2s9;s9;s17s18;s13;s14;s18;s23;s25s26;s11;s11;s12;s4;s14;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s23;s24;s24;s24;s25;s26;s27;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4440079 0.0745230 0.0658893 -9.94584 -9.93491 -9.93288 -9.93274 -9.92683 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0.10173 -0.26809 0.47913 -0.66133 -0.20444 -0.68623 -0.46778 -0.14138 -0.53670 -0.36415 0.04226 0.36325 -0.45483 0.82441 0.37947 -0.60133 -0.35867 -0.22915 0.08876 0.29062 0.78894 -0.40863 0.04749 -0.33643 0.50973 0.04446 0.23533 -0.10066 0.37504 -0.07397 -0.15400 0.10042 0.43762 -0.09837 0.35965 0.27590 -0.00220 -0.09526 0.20860 -0.04137 0.01756 -0.08358 0.01484 -0.01343 -0.00309 0.00879 0.05154 -0.10916 -0.28912 0.24394 -0.01112 -0.00202 -0.00264 -0.00070 0.00016 0.00010 -0.01096 0.00303 -0.00842 -0.00077 0.00052 -0.00580 0.03168 0.03404 -0.00664 0.01465 0.02168 0.01686 0.00026 0.00233 0.00823 -0.01346 -0.00832 0.00266 -0.00109 0.00330 -0.03308 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 1 1.1233 6.0406 1.9245 6.4385 -174.9049 -140.2189 -164.3767 -23.0780 -14.0992 1.6738 -15.0714 19.6146 -4.5432 -23.0780 -14.0992 1.6738 372.0366 16.1089 8.5142 62.3476 183.3254 79.0968 -21.1420 3.0656 7.9356 -8.0908 -18609.6272 -2690.1362 -556.7507 -1372.2070 -719.7985 -178.2219 49.8524 -14.8450 11.3746 -3271.6817 -2967.3128 -602.0919 129.1124 -36.0051 5.0818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:24,21,14,27,26,25,23,16,22,15,17,12,11,19,20,10,18,13,7,8,5,6,9,4,3,1,2/E:(14,15)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:53OONNC3C3C3C3CC3CC3C3CC3C3C3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5s6;s3s6;s4;;s4s10;s5s10;s6;s3;s7;s10s15;s8;s13;s1s9;s2s9;s9;s17s18;s13;s14;s18;s23;s25s26;s11;s11;s12;s4;s14;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s23;s24;s24;s24;s25;s26;s27;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3880086 0.0720468 0.0626046 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= 300 301 301 301 301 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 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= 23005 NPrTT= 117048 LenC2= 17850 LenP2D= 54371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.86D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 301 301 301 301 301 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1149.96826602099 -1150.09801028405 -0.129744263054 -1150.38840515053 -0.290394866481 -1150.39243448441 -0.004029333884 -1150.44545287351 -0.053018389097 -1150.44833310045 -0.002880226940 -1150.44841851032 -0.000085409866 -1150.44844262374 -0.000024113419 -1150.44815006383 0.000292559906 -1150.44816822700 -0.000018163175 -1150.44816025867 0.000007968338 -1150.44816955378 -0.000009295109 -1150.44816983389 -0.000000280118 -1150.44816983670 -0.000000002802 -1150.44816983685 -0.000000000155 -1150.44816983695 -0.000000000097 -1150.44816983688 0.000000000067 -1150.44816984 17 1.146655961170e+03 -7.364686903915e+03 2.724618499221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.41933876e-01 2.37656451e+00 7.57170525e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 -0.036079194 -0.010065072 -0.004669514 -0.025198151 -0.022638793 -0.010062341 -0.008340789 0.038581235 0.007211896 -0.001858332 -0.007794312 -0.007082816 -0.013475027 0.011007737 -0.000303227 0.013526799 -0.018701547 -0.001895735 0.008002300 -0.038808140 -0.002379510 -0.003001952 -0.001093059 -0.000377548 -0.007070651 -0.001895531 -0.013383536 -0.009068289 0.012590283 -0.000604009 0.024532209 -0.000949046 0.021288892 0.004546372 0.004644524 -0.000870344 -0.024626090 -0.009459961 0.001843727 -0.000046813 0.002206240 0.003916545 0.003823511 -0.005742268 -0.000826448 0.018481203 -0.018049095 -0.002751005 0.017838336 0.007749887 -0.001605039 0.005213503 -0.007559403 -0.000705186 0.006102675 0.000273063 0.003886266 -0.000038026 0.000992332 0.005519425 -0.006827334 0.000976515 -0.001535936 -0.006420072 0.035384631 0.002159503 0.003114482 -0.013429347 -0.000804563 -0.001750358 0.004998620 -0.005742716 0.016477004 -0.012616505 -0.002074152 -0.019954049 -0.011204687 0.001396563 0.022420704 0.011059211 -0.001553910 -0.006983065 -0.005181380 -0.002189604 -0.004993396 0.009680548 0.009873937 -0.004066367 0.006038997 0.001463315 0.006530376 0.004461048 -0.009707153 -0.005736527 0.000741107 0.003850731 0.005039593 0.003771847 0.002677853 0.004694776 -0.005099918 -0.000409049 -0.004409772 -0.003473136 -0.000196100 -0.000888356 0.006513297 0.000263394 0.011800101 0.004551282 -0.008880193 0.015426157 -0.003638827 0.007352167 0.002088923 -0.000208611 -0.005442016 0.014680539 0.001976042 0.007893063 0.003533447 0.006718086 -0.002690561 -0.004103176 -0.000258710 0.003335053 0.004109124 -0.004279917 0.000301623 0.005417149 0.000221585 -0.000496201 -0.008027117 -0.000565473 0.000688005 0.004751481 -0.000400217 -0.003409916 -0.001904859 0.007330425 -0.000381687 -0.004417704 -0.002864195 -0.002740360 0.002955181 0.005539298 -0.000061020 -0.000486606 -0.006499307 -0.000216969 0.005972617 -0.002729564 -0.000673162 -0.010625906 0.011905168 0.007260188 -0.010680583 0.015293013 0.004539383 0.038808140 0.010129326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.48976614588 -1150.48978250939 -0.000016363509 -1150.48978247411 0.000000035280 -1150.48978260490 -0.000000130796 -1150.48978261146 -0.000000006553 -1150.48978261347 -0.000000002012 -1150.48978261366 -0.000000000195 -1150.48978261369 -0.000000000028 -1150.48978261 8 1.144659304811e+03 -7.269318972500e+03 2.678321127023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784305 -18.724303 -14.045137 -13.984646 -9.955012 -9.951927 -9.943559 -9.939971 -9.939331 -9.929600 -9.925527 -9.914221 -9.910715 -9.909685 -9.909552 -9.906614 -9.905618 -9.905109 -9.904755 -9.901311 -9.901269 -9.900974 -9.900519 -9.898760 -9.897944 -9.890913 -9.878405 -0.946909 -0.907005 -0.895941 -0.830874 -0.787856 -0.772215 -0.746436 -0.727884 -0.705083 -0.695727 -0.675757 -0.673281 -0.650260 -0.646339 -0.625184 -0.605159 -0.600761 -0.591103 -0.567425 -0.553212 -0.539965 -0.523941 -0.512514 -0.505877 -0.482894 -0.473723 -0.472012 -0.456367 -0.439843 -0.431146 -0.427463 -0.420756 -0.416517 -0.411160 -0.405805 -0.403439 -0.401045 -0.393744 -0.386373 -0.384044 -0.374932 -0.369533 -0.362923 -0.358227 -0.355899 -0.353198 -0.344043 -0.342221 -0.335931 -0.328457 -0.327253 -0.324688 -0.321519 -0.311441 -0.307077 -0.305600 -0.299349 -0.294685 -0.293280 -0.281607 -0.265403 -0.258183 -0.254147 -0.232570 -0.221989 -0.219126 -0.195856 -0.183877 -0.174703 -0.168426 -0.069678 -0.036042 -0.029388 -0.013278 0.011328 0.014444 0.057933 0.063502 0.069212 0.084054 0.086729 0.090152 0.092416 0.098073 0.099180 0.103893 0.108331 0.113198 0.116573 0.122330 0.123342 0.127706 0.131755 0.132438 0.139235 0.140740 0.147068 0.149265 0.151550 0.154660 0.157146 0.163845 0.167135 0.172668 0.177258 0.183825 0.188146 0.193825 0.195643 0.199432 0.204421 0.210078 0.214231 0.215934 0.217407 0.227801 0.230055 0.233558 0.238225 0.240126 0.243120 0.248874 0.252209 0.254641 0.260795 0.265032 0.267069 0.278265 0.279363 0.283054 0.289625 0.294868 0.299799 0.301298 0.314475 0.315184 0.318484 0.324904 0.329489 0.330716 0.334986 0.338801 0.346507 0.353272 0.357590 0.361519 0.363153 0.367247 0.370531 0.376795 0.380125 0.381234 0.383946 0.385459 0.392061 0.393396 0.400252 0.403351 0.405825 0.410475 0.416788 0.418726 0.427731 0.430738 0.436774 0.440163 0.443719 0.448434 0.450473 0.460304 0.463164 0.472575 0.478899 0.484094 0.489476 0.498227 0.501402 0.510167 0.517457 0.527566 0.529666 0.544208 0.552760 0.577655 0.585157 0.592149 0.597492 0.613449 0.618601 0.625613 0.637846 0.645075 0.650835 0.662315 0.663715 0.670540 0.688619 0.704402 0.714825 0.720719 0.736506 0.757714 0.762222 0.773814 0.785060 0.797086 0.819892 0.826578 0.836247 0.841838 0.852314 0.862907 0.880067 0.891230 0.914267 0.934134 0.937703 0.953192 0.954555 0.961029 0.964558 0.969870 0.979118 0.990402 1.002311 1.004301 1.012593 1.021438 1.030480 1.032312 1.044276 1.060130 1.065709 1.073718 1.082883 1.084228 1.097835 1.102098 1.116595 1.125181 1.127257 1.144425 1.155253 1.160292 1.164842 1.177358 1.195224 1.208037 1.210451 1.216734 1.232740 1.238445 1.246572 1.289837 1.294348 1.302211 1.321609 1.339582 1.380574 1.396998 1.416301 1.427118 1.471442 1.526875 1.563439 1.588097 1.658398 1.731113 22.286883 22.454655 22.475347 22.490222 22.514116 22.571792 22.581065 22.583287 22.596732 22.608223 22.618654 22.633263 22.640907 22.656961 22.670158 22.679127 22.696480 22.734367 22.760144 22.773213 22.779238 22.813097 22.838221 31.538293 31.563248 41.464833 41.542604 29.119169 29.118459 22.044763 22.048378 15.959216 15.958841 15.960627 15.952844 15.952847 15.957645 15.959105 15.953507 15.955135 15.953481 15.954113 15.952409 15.954382 15.951744 15.953384 15.957065 15.954456 15.955485 15.954098 15.955832 15.954071 15.954238 15.955711 2.530695 1.802625 2.527836 1.741278 1.504593 1.527009 1.518930 1.515965 1.570528 1.580910 1.639430 1.662363 1.677074 1.641548 1.498947 1.547519 1.538604 1.501506 1.512152 1.558529 1.487672 1.374897 1.481829 1.527038 1.536764 1.191801 1.509536 1.309958 1.221789 1.290331 1.321594 1.341121 1.300237 1.166848 1.108994 1.234352 1.321047 1.420707 1.460155 1.309505 1.305660 1.281522 1.395852 1.307473 1.296451 1.203706 1.169598 1.380018 1.304329 1.471025 1.110607 1.391580 1.138000 1.447700 1.418574 1.506493 1.508352 1.177889 1.527075 1.505149 1.189788 1.231956 1.970796 2.196636 1.172408 1.199532 2.099754 1.408414 1.417299 1.780797 1.407261 1.450927 1.462961 1.558901 1.529376 1.519783 1.485115 1.378292 1.292021 1.274429 1.247064 1.311657 1.237576 1.384663 1.492265 1.443454 1.395045 1.253189 1.586647 1.296730 1.418271 1.348407 1.265153 1.181237 1.290519 1.166079 1.102492 1.073024 1.721923 1.285312 1.622827 1.395419 1.597271 1.294288 1.444618 1.339504 1.406895 1.414040 1.298322 1.285949 1.265704 1.475845 1.477490 1.280650 1.376982 1.270840 1.566229 1.421547 1.256046 1.249938 1.348985 1.418223 1.607328 1.694737 1.651655 1.362120 1.412901 1.387338 1.580085 1.667743 1.611450 1.454823 1.855707 1.252817 1.486359 1.597855 1.661379 1.849312 1.596639 1.792002 1.474629 1.867627 2.040927 1.847188 1.795486 1.940405 1.759184 1.694189 1.945498 1.980162 2.068596 1.850698 1.699151 1.513498 2.011252 1.932441 1.619479 1.913831 2.263216 2.136503 1.833724 2.198392 1.746177 2.109813 1.769812 2.173978 2.188680 1.885713 2.178696 1.760082 2.035240 1.794591 2.160289 2.027748 1.986348 1.847169 1.584111 1.923301 1.869862 2.215582 2.039107 2.161719 2.421003 1.995832 2.035720 2.396510 2.432201 1.786671 2.538134 2.408361 2.919503 2.156167 2.607006 2.540684 3.020030 2.456240 2.856651 2.551216 2.350145 2.681944 2.289720 2.426585 2.385875 2.598101 2.224396 2.798593 2.589928 2.496203 2.684571 2.640088 2.852015 2.628042 2.815353 2.663760 2.918169 2.917710 2.887932 2.879930 2.837573 2.880821 2.963788 2.940209 2.916568 2.853627 2.886582 2.933031 2.914088 2.751918 2.798684 2.803462 2.794385 2.721757 2.717753 2.581227 2.775793 2.652838 2.811310 2.756839 2.804413 2.673451 2.767025 2.874855 2.616732 2.783944 2.847819 2.725554 2.703040 2.658095 2.815064 2.818758 3.026293 2.958770 2.839993 2.926512 3.153339 2.877480 2.918691 2.992817 3.125448 2.959344 2.930358 2.891617 2.895651 3.615207 3.118579 4.050859 4.701143 4.808290 57.410918 57.408595 57.409504 57.408317 57.407741 57.407708 57.399937 57.402347 57.403761 57.393590 57.399964 57.397298 57.408326 57.382488 57.402139 57.401938 57.402161 57.402411 57.401239 57.394417 57.389440 57.384091 57.384414 80.071099 80.071817 105.850686 105.848839 1.144659304811D+03 PT23046.100S Fri Sep 1 08:53:29 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 1.13227 0.85954 0.93906 0.90679 1.04085 1.14505 1.28473 0.29993 0.37080 0.47179 1.13225 0.85957 0.94020 0.89250 1.00777 1.21377 1.25494 0.27224 0.41114 0.44662 1.15904 0.83102 0.81895 0.70219 0.98627 0.98387 1.17013 0.07395 0.06433 0.41280 1.15938 0.83081 0.83699 0.80260 0.92634 1.12852 0.99984 0.12230 0.30769 0.16660 1.17423 0.81370 0.76093 0.29331 0.93703 0.87265 0.82954 -0.07965 -0.01979 0.19959 1.17419 0.81369 0.74156 0.45538 0.91603 0.91040 0.83428 -0.14317 0.02839 0.23234 1.17421 0.81374 0.74637 0.43663 0.90718 0.92909 0.82525 -0.13033 -0.09202 0.20984 1.17423 0.81375 0.76132 0.28547 0.86595 0.94614 0.83017 -0.02054 -0.07702 0.20352 1.17436 0.81395 0.73658 0.45737 0.80341 0.87399 0.89076 -0.06605 0.01969 -0.03673 1.17432 0.81381 0.75539 0.37104 0.91700 0.92779 0.77234 -0.22390 -0.28478 0.19739 1.17415 0.81402 0.72357 0.72747 0.89058 0.96331 0.85006 0.12539 0.24815 0.09911 1.17424 0.81393 0.73898 0.55636 0.91347 0.93667 0.81765 0.15334 0.21334 0.28541 1.17428 0.81370 0.75314 0.44632 0.91825 0.93298 0.78216 -0.20467 -0.08439 0.19582 1.17423 0.81426 0.73378 0.62841 0.96144 0.78897 0.92151 0.19212 0.08434 0.10959 1.17435 0.81395 0.74980 0.54693 0.92934 0.93638 0.75923 0.05836 0.14022 0.24949 1.17432 0.81397 0.74705 0.55681 0.92479 0.93501 0.78495 0.14705 0.15756 0.25095 1.17426 0.81403 0.74329 0.53599 0.91984 0.94378 0.79691 0.04448 0.18667 0.26271 1.17424 0.81374 0.75627 0.39032 0.93129 0.93559 0.79480 -0.28131 -0.15279 0.20008 1.17435 0.81413 0.74483 0.62708 0.71651 0.93968 0.96033 0.04549 0.19094 0.22228 1.17435 0.81412 0.74415 0.61838 0.73476 0.92355 0.95658 0.06481 0.16398 0.23325 1.17420 0.81422 0.72509 0.70023 0.94461 0.92385 0.85923 0.24510 0.20578 0.14525 1.17433 0.81393 0.74993 0.57925 0.93840 0.93135 0.76605 0.20601 0.09030 0.24891 1.17432 0.81395 0.75093 0.53504 0.94196 0.92620 0.76863 0.15306 0.09506 0.25146 1.17420 0.81435 0.72761 0.67057 0.93402 0.92009 0.87790 0.23591 0.19770 0.12369 1.17434 0.81395 0.75143 0.55802 0.93314 0.93759 0.76124 0.14304 0.14346 0.24941 1.17437 0.81406 0.75352 0.52222 0.92496 0.94644 0.75694 -0.02503 0.16213 0.24269 1.17435 0.81411 0.75237 0.52141 0.93794 0.92947 0.76832 0.10653 0.00515 0.24571 0.52188 0.25108 0.52697 0.28704 0.52152 0.23956 0.51158 0.24859 0.52019 0.25291 0.51997 0.25087 0.52358 0.25535 0.51957 0.24010 0.52081 0.23934 0.52337 0.28151 0.52795 0.25292 0.51819 0.23854 0.52803 0.27240 0.51553 0.29639 0.50843 0.22910 0.51140 0.25427 0.51958 0.23799 0.52471 0.24559 0.51315 0.24771 0.51362 0.26691 0.51353 0.25125 0.52085 0.23629 0.52105 0.24763 0.52107 0.24733 0.49829 0.15168 0.48924 0.15325 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 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 -0.450804 -0.430990 -0.202547 -0.281061 0.218440 0.036899 0.180037 0.217031 0.332669 0.579606 -0.615797 -0.603389 0.272409 -0.408647 -0.358052 -0.492455 -0.421969 0.437761 -0.435623 -0.427933 -0.737561 -0.498459 -0.410594 -0.676044 -0.465615 -0.272309 -0.255366 0.227034 0.185998 0.238918 0.239826 0.226905 0.229169 0.221067 0.240332 0.239848 0.195123 0.219132 0.243266 0.199574 0.188076 0.262466 0.234330 0.242431 0.229702 0.239132 0.219475 0.235227 0.242864 0.231322 0.231605 0.350036 0.357505 0.00000 -9.95193 -9.94356 -9.93997 -9.93933 -9.92960 -9.92553 -9.91422 -9.91071 -9.90968 -9.90955 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0.16714 0.17267 0.17726 0.18382 0.18815 0.19382 0.19564 0.19943 0.20442 0.21008 0.21423 0.21593 0.21741 0.22780 0.23006 0.23356 0.23822 0.24013 0.24312 0.24887 0.25221 0.25464 0.26079 0.26503 0.26707 0.27827 0.27936 0.28305 0.28963 0.29487 0.29980 0.30130 0.31447 0.31518 0.31848 0.32490 0.32949 0.33072 0.33499 0.33880 0.34651 0.35327 0.35759 0.36152 0.36315 0.36725 0.37053 0.37679 0.38013 0.38123 0.38395 0.38546 0.39206 0.39340 0.40025 0.40335 0.40583 0.41047 0.41679 0.41873 0.42773 0.43074 0.43677 0.44016 0.44372 0.44843 0.45047 0.46030 0.46316 0.47257 0.47890 0.48409 0.48948 0.49823 0.50140 0.51017 0.51746 0.52757 0.52967 0.54421 0.55276 0.57765 0.58516 0.59215 0.59749 0.61345 0.61860 0.62561 0.63785 0.64507 0.65083 0.66231 0.66372 0.67054 0.68862 0.70440 0.71482 0.72072 0.73651 0.75771 0.76222 0.77381 0.78506 0.79709 0.81989 0.82658 0.83625 0.84184 0.85231 0.86291 0.88007 0.89123 0.91427 0.93413 0.93770 0.95319 0.95455 0.96103 0.96456 0.96987 0.97912 0.99040 1.00231 1.00430 1.01259 1.02144 1.03048 1.03231 1.04428 1.06013 1.06571 1.07372 1.08288 1.08423 1.09784 1.10210 1.11660 1.12518 1.12726 1.14442 1.15525 1.16029 1.16484 1.17736 1.19522 1.20804 1.21045 1.21673 1.23274 1.23844 1.24657 1.28984 1.29435 1.30221 1.32161 1.33958 1.38057 1.39700 1.41630 1.42712 1.47144 1.52687 1.56344 1.58810 1.65840 1.73111 22.28688 22.45465 22.47535 22.49022 22.51412 22.57179 22.58106 22.58329 22.59673 22.60822 22.61865 22.63326 22.64091 22.65696 22.67016 22.67913 22.69648 22.73437 22.76014 22.77321 22.77924 22.81310 22.83822 31.53829 31.56325 41.46483 41.54260 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78430 -18.72430 -14.04514 -13.98465 -9.95501 -9.95193 -9.94356 -9.93997 -9.93933 -9.92960 -9.92553 -9.91422 -9.91071 -9.90968 -9.90955 -9.90661 -9.90562 -9.90511 -9.90476 -9.90131 -9.90127 -9.90097 -9.90052 -9.89876 -9.89794 -9.89091 -9.87841 -0.94691 -0.90701 -0.89594 -0.83087 -0.78786 -0.77221 -0.74644 -0.72788 -0.70508 -0.69573 -0.67576 -0.67328 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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 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 1.13230 0.85959 0.93585 0.91792 0.99107 1.11375 1.34305 0.27117 0.40050 0.53553 1.13233 0.85951 0.94285 0.90805 0.95516 1.14899 1.34082 0.22089 0.40339 0.54138 1.15912 0.83103 0.81619 0.73632 0.96721 0.97503 1.15742 0.10754 0.08597 0.40487 1.15926 0.83109 0.81734 0.78656 0.94579 1.18690 0.93359 0.17466 0.42944 0.11077 1.17432 0.81378 0.75791 0.34780 0.90757 0.86222 0.82370 -0.06479 -0.03315 0.19600 1.17423 0.81373 0.74048 0.48160 0.90844 0.89836 0.83173 -0.14461 0.00942 0.22797 1.17428 0.81378 0.74493 0.46817 0.90375 0.90543 0.81983 -0.12995 -0.08010 0.20686 1.17432 0.81381 0.75832 0.34510 0.86494 0.90715 0.82362 -0.04082 -0.05098 0.19854 1.17444 0.81402 0.73494 0.47287 0.78010 0.85966 0.89485 -0.02469 0.00716 0.03423 1.17440 0.81393 0.75290 0.42470 0.89310 0.90979 0.77599 -0.17863 -0.28259 0.20648 1.17428 0.81414 0.72429 0.70987 0.86753 0.90728 0.87304 0.12077 0.20125 0.15480 1.17428 0.81397 0.73799 0.58272 0.90804 0.92658 0.81208 0.18349 0.22756 0.27883 1.17433 0.81374 0.75055 0.48367 0.90908 0.91574 0.78280 -0.22451 -0.07754 0.19159 1.17429 0.81429 0.73295 0.64197 0.96505 0.76701 0.91033 0.19424 0.06928 0.12017 1.17436 0.81398 0.74794 0.56100 0.92275 0.92426 0.77068 0.01966 0.15311 0.25162 1.17435 0.81399 0.74522 0.57874 0.92513 0.91659 0.77961 0.10651 0.14600 0.24239 1.17430 0.81406 0.74390 0.54438 0.90824 0.93319 0.79847 0.04232 0.17342 0.26265 1.17433 0.81381 0.75129 0.46237 0.91338 0.90929 0.78804 -0.30792 -0.10432 0.19795 1.17449 0.81412 0.74656 0.62786 0.68986 0.92240 0.94914 0.03605 0.15752 0.23450 1.17443 0.81416 0.74166 0.61717 0.75767 0.91326 0.90590 0.08605 0.17903 0.14218 1.17423 0.81425 0.72394 0.70470 0.94348 0.91075 0.85960 0.25583 0.18689 0.14636 1.17437 0.81398 0.74974 0.58709 0.93658 0.90545 0.76942 0.19250 0.10756 0.24876 1.17435 0.81398 0.75066 0.54167 0.94105 0.90603 0.77326 0.15771 0.08446 0.24654 1.17425 0.81437 0.72647 0.68194 0.93107 0.90043 0.87713 0.23893 0.17977 0.14003 1.17438 0.81398 0.75143 0.56874 0.92628 0.92131 0.76434 0.15327 0.13480 0.24774 1.17441 0.81410 0.75290 0.53952 0.91260 0.93064 0.76034 -0.02761 0.16312 0.24386 1.17439 0.81415 0.75169 0.53852 0.92266 0.91686 0.77122 0.08337 0.03835 0.24307 0.51357 0.25776 0.51664 0.28949 0.51608 0.24635 0.50242 0.23700 0.51525 0.26010 0.51508 0.26004 0.51925 0.26251 0.51215 0.22323 0.51617 0.24998 0.51508 0.28547 0.51838 0.26097 0.51526 0.25874 0.51755 0.31547 0.51091 0.30061 0.50665 0.24208 0.50859 0.25798 0.51590 0.24718 0.52041 0.25672 0.50969 0.25421 0.50899 0.27417 0.50965 0.25661 0.51695 0.24481 0.51648 0.25858 0.51637 0.25753 0.48484 0.15409 0.46829 0.16532 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 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 -0.500726 -0.453360 -0.240694 -0.375400 0.214624 0.058631 0.173032 0.206012 0.252418 0.509952 -0.547239 -0.645549 0.280543 -0.389576 -0.339343 -0.428532 -0.394934 0.401775 -0.352499 -0.331525 -0.720035 -0.485443 -0.389702 -0.664398 -0.456270 -0.263868 -0.254273 0.228671 0.193866 0.237573 0.260581 0.224657 0.224876 0.218239 0.264619 0.233849 0.199457 0.220648 0.226000 0.166979 0.188479 0.251265 0.233430 0.236914 0.222871 0.236096 0.216834 0.233740 0.238238 0.224936 0.226098 0.361070 0.366391 0.00000 6.09591490e-02 2.73208407e+00 -2.17644595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1549 6.9443 -0.5532 6.9680 -157.1752 -145.5960 -165.8389 -28.9778 4.9732 8.8356 -0.9718 10.6073 -9.6355 -28.9778 4.9732 8.8356 171.2054 30.8885 4.6900 102.2576 245.8579 -32.8510 0.7356 3.1563 -2.9895 -10.1914 -16989.7067 -3147.8096 -604.3571 -2169.7946 160.4085 -521.9035 -85.5170 106.3157 -210.3134 -3652.4731 -3247.2511 -684.5373 192.8133 68.5769 -126.3532 0 -1150.4897826 8.371E-9 1.118E-5 -0.7225377,7.8862956,-7.163758,-21.5442602,3.697477,6.5690687 C01 [X(C23H26N2O2)] 0.0609591 2.7320841 -0.2176446 @ 0.000000988 -0.000003568 -0.000021264 -0.000002315 0.000005892 0.000003175 -0.000008414 -0.000003438 -0.000043361 0.000051799 -0.000030846 0.000011027 0.000013238 0.000003190 0.000004799 -0.000005309 -0.000000395 -0.000005071 0.000008177 -0.000001301 0.000008445 0.000006177 0.000001240 0.000024733 -0.000071486 0.000017346 0.000016684 0.000009678 0.000025624 0.000002957 -0.000000244 0.000026917 -0.000001430 -0.000010104 -0.000006802 -0.000003004 -0.000005992 -0.000006824 -0.000000345 0.000000975 0.000005159 0.000013973 -0.000009041 0.000006202 -0.000004483 0.000009610 -0.000027212 -0.000000684 -0.000007386 -0.000000537 -0.000004262 0.000013096 0.000005876 -0.000000351 0.000002699 -0.000022474 0.000008210 -0.000002275 -0.000002524 -0.000006931 0.000001394 0.000014830 -0.000010376 -0.000000041 -0.000006963 -0.000002255 -0.000001229 0.000005167 -0.000002188 -0.000004118 -0.000002863 0.000007378 -0.000006349 0.000004766 0.000000760 0.000010257 -0.000001080 -0.000002511 -0.000008245 -0.000007578 -0.000003576 -0.000000680 -0.000005290 0.000007859 -0.000001453 -0.000008749 -0.000001204 0.000000744 0.000000148 -0.000001635 -0.000005800 0.000006222 -0.000003678 0.000001230 -0.000001943 0.000005468 0.000001279 -0.000001948 -0.000005335 -0.000000358 -0.000000836 -0.000000909 -0.000005131 0.000007598 -0.000001100 0.000003349 -0.000000377 -0.000003298 -0.000000830 0.000001606 0.000002620 0.000001308 0.000005058 -0.000000466 -0.000013478 0.000005322 -0.000001683 0.000002063 0.000008172 -0.000001592 -0.000000703 -0.000003836 0.000004863 -0.000002292 -0.000001730 0.000000091 0.000002474 -0.000001385 0.000003265 -0.000000406 0.000000777 -0.000001997 0.000000495 -0.000000582 0.000001239 -0.000000172 -0.000001382 -0.000001055 0.000000870 0.000000317 -0.000002124 -0.000000156 0.000001863 -0.000001230 0.000000640 -0.000001647 -0.000002497 -0.000002181 0.000000466 -0.000001193 0.000001106 0.000002070 -0.000001679 0.000001153 0.000004701 0.000013981 0.000031387 -0.000012422 0.000003239 336.25829999999974 AuxInfo=1/0/N:24,21,14,27,26,25,23,16,22,15,17,12,11,19,20,10,18,13,7,8,5,6,9,4,3,1,2/E:(14,15)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:53OONNC3C3C3C3CC3CC3C3CC3C3C3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5s6;s3s6;s4;;s4s10;s5s10;s6;s3;s7;s10s15;s8;s13;s1s9;s2s9;s9;s17s18;s13;s14;s18;s23;s25s26;s11;s11;s12;s4;s14;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s23;s24;s24;s24;s25;s26;s27;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000153918 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 0 1 AuxInfo=1/0/N:24,21,14,27,26,25,23,16,22,15,17,12,11,19,20,10,18,13,7,8,5,6,9,4,3,1,2/E:(14,15)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:53OONNC3C3C3C3CC3CC3C3CC3C3C3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5s6;s3s6;s4;;s4s10;s5s10;s6;s3;s7;s10s15;s8;s13;s1s9;s2s9;s9;s17s18;s13;s14;s18;s23;s25s26;s11;s11;s12;s4;s14;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s23;s24;s24;s24;s25;s26;s27;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26061.inp" -scrdir="/scratch/" chk=000153918-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153918 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000049 0.087826 0.023817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.996600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2295.8487429325 322 752 322 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C23H26N2O2 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 0 336.25829999999974 AuxInfo=1/0/N:24,21,14,27,26,25,23,16,22,15,17,12,11,19,20,10,18,13,7,8,5,6,9,4,3,1,2/E:(14,15)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:53OONNC3C3C3C3CC3CC3C3CC3C3C3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5s6;s3s6;s4;;s4s10;s5s10;s6;s3;s7;s10s15;s8;s13;s1s9;s2s9;s9;s17s18;s13;s14;s18;s23;s25s26;s11;s11;s12;s4;s14;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s23;s24;s24;s24;s25;s26;s27;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3880086 0.0720468 0.0626046 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= 23005 NPrTT= 117048 LenC2= 17850 LenP2D= 54371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.86D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 301 301 301 301 301 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1150.04991302173 -1150.15567740338 -0.105764381647 -1150.41509869097 -0.259421287590 -1150.40770147695 0.007397214021 -1150.48645889402 -0.078757417069 -1150.48946100082 -0.003002106800 -1150.48958719331 -0.000126192497 -1150.48963360151 -0.000046408199 -1150.48964064524 -0.000007043724 -1150.48970747475 -0.000066829516 -1150.48972229708 -0.000014822328 -1150.48972037203 0.000001925052 -1150.48972262255 -0.000002250524 -1150.48972267552 -0.000000052970 -1150.48972267609 -0.000000000564 -1150.48972267613 -0.000000000040 -1150.48972267620 -0.000000000072 -1150.48972268 17 1.144659825683e+03 -7.269319835147e+03 2.678321543855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 402653184 MDV= 402439723 LenX= 402439723 LenY= 402335598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 1.08D+03 1.81D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 2.15D+02 2.25D+00. 159 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 9.27D-01 8.05D-02. 159 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 4.41D-04 1.15D-03. 100 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 6.80D-08 2.25D-05. 13 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 9.05D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 3.49D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 751 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.323 29.598 310.431 -7.150 -9.339 145.518 777.782 37.718 649.530 -23.137 -33.931 234.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10208.600S Fri Sep 1 09:36:21 2017 -18.78429 -18.72431 -14.04514 -13.98465 -9.95501 -9.95193 -9.94356 -9.93996 -9.93933 -9.92960 -9.92552 -9.91421 -9.91071 -9.90968 -9.90954 -9.90661 -9.90561 -9.90511 -9.90475 -9.90131 -9.90126 -9.90096 -9.90051 -9.89875 -9.89793 -9.89091 -9.87840 -0.94691 -0.90700 -0.89594 -0.83087 -0.78785 -0.77221 -0.74643 -0.72788 -0.70508 -0.69573 -0.67576 -0.67328 -0.65026 -0.64634 -0.62518 -0.60516 -0.60076 -0.59110 -0.56742 -0.55321 -0.53996 -0.52394 -0.51251 -0.50588 -0.48289 -0.47372 -0.47201 -0.45636 -0.43984 -0.43114 -0.42746 -0.42075 -0.41651 -0.41116 -0.40580 -0.40344 -0.40104 -0.39374 -0.38637 -0.38404 -0.37493 -0.36953 -0.36292 -0.35823 -0.35590 -0.35319 -0.34404 -0.34222 -0.33593 -0.32845 -0.32725 -0.32469 -0.32152 -0.31144 -0.30707 -0.30560 -0.29935 -0.29468 -0.29328 -0.28160 -0.26540 -0.25819 -0.25415 -0.23257 -0.22199 -0.21913 -0.19586 -0.18388 -0.17470 -0.16843 -0.06968 -0.03604 -0.02939 -0.01328 0.01133 0.01445 0.05793 0.06350 0.06922 0.08406 0.08674 0.09015 0.09243 0.09808 0.09918 0.10390 0.10834 0.11320 0.11657 0.12234 0.12335 0.12771 0.13176 0.13244 0.13924 0.14075 0.14707 0.14927 0.15155 0.15466 0.15715 0.16385 0.16714 0.17266 0.17726 0.18384 0.18815 0.19382 0.19566 0.19943 0.20443 0.21010 0.21423 0.21596 0.21741 0.22781 0.23007 0.23359 0.23822 0.24014 0.24313 0.24888 0.25224 0.25464 0.26081 0.26501 0.26709 0.27831 0.27936 0.28308 0.28963 0.29489 0.29983 0.30132 0.31449 0.31523 0.31849 0.32492 0.32950 0.33074 0.33499 0.33878 0.34652 0.35328 0.35759 0.36152 0.36315 0.36729 0.37055 0.37681 0.38014 0.38124 0.38394 0.38545 0.39206 0.39342 0.40028 0.40342 0.40584 0.41051 0.41681 0.41872 0.42777 0.43077 0.43680 0.44015 0.44371 0.44845 0.45048 0.46030 0.46317 0.47256 0.47891 0.48409 0.48949 0.49825 0.50138 0.51014 0.51746 0.52756 0.52964 0.54420 0.55276 0.57763 0.58513 0.59214 0.59750 0.61343 0.61861 0.62562 0.63784 0.64510 0.65083 0.66232 0.66372 0.67054 0.68862 0.70444 0.71483 0.72073 0.73649 0.75770 0.76219 0.77382 0.78506 0.79711 0.81989 0.82656 0.83625 0.84184 0.85232 0.86292 0.88007 0.89122 0.91425 0.93413 0.93770 0.95321 0.95456 0.96103 0.96455 0.96987 0.97915 0.99041 1.00234 1.00432 1.01260 1.02145 1.03050 1.03233 1.04429 1.06015 1.06572 1.07372 1.08289 1.08424 1.09784 1.10208 1.11660 1.12518 1.12727 1.14444 1.15527 1.16030 1.16486 1.17736 1.19522 1.20804 1.21045 1.21676 1.23275 1.23843 1.24658 1.28984 1.29433 1.30220 1.32160 1.33960 1.38057 1.39699 1.41630 1.42711 1.47143 1.52688 1.56344 1.58806 1.65840 1.73112 22.28689 22.45466 22.47535 22.49023 22.51411 22.57180 22.58107 22.58329 22.59674 22.60823 22.61866 22.63326 22.64091 22.65696 22.67016 22.67913 22.69649 22.73437 22.76015 22.77322 22.77925 22.81310 22.83822 31.53829 31.56325 41.46484 41.54260 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 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 -0.500700 -0.453417 -0.240614 -0.375257 0.214579 0.058620 0.173031 0.206203 0.251940 0.510094 -0.547461 -0.645586 0.280560 -0.389537 -0.339360 -0.428553 -0.395079 0.401700 -0.352439 -0.331165 -0.719824 -0.485421 -0.389640 -0.664401 -0.456234 -0.263907 -0.254289 0.228742 0.193902 0.237552 0.260588 0.224637 0.224869 0.218231 0.264611 0.233846 0.199470 0.220644 0.225983 0.166931 0.188429 0.251209 0.233406 0.236906 0.222817 0.236084 0.216832 0.233757 0.238240 0.224945 0.226090 0.361051 0.366381 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 -0.139649 -0.087036 -0.240614 -0.114669 0.214579 0.058620 0.173031 0.206203 0.251940 0.510094 -0.124818 -0.408034 0.280560 0.059969 -0.121128 -0.163942 -0.161233 0.401700 0.067675 0.061750 -0.046779 -0.248514 -0.166823 0.022272 -0.217993 -0.038962 -0.028198 0.00000 -2.04634418e-01 2.66958398e+00 5.88117006e-01 4.50323321e+02 2.95978496e+01 3.10431248e+02 -7.15013962e+00 -9.33929405e+00 1.45518408e+02 -8.6127 -6.0408 0.0004 0.0006 0.0010 2.3291 8.5907 19.3484 33.9132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5555 19.2273 33.8467 42.2341 56.0596 70.2613 78.1928 92.8519 103.1638 126.9474 137.5743 159.4287 169.1309 189.1680 194.8010 205.5269 228.5033 242.8101 251.9153 266.7410 275.6622 280.6544 299.9309 330.9304 336.9281 351.6411 384.7206 398.0420 414.7382 425.5136 431.6579 446.6538 452.4613 486.8135 520.2413 526.9354 535.5264 560.2022 569.5688 588.2571 604.9709 614.4070 623.8935 646.6425 676.7866 691.3288 695.1753 737.2729 749.8209 751.3128 761.1890 799.5960 802.4717 808.5756 825.5153 829.7731 859.5259 864.1004 877.4069 898.9312 929.2355 940.8978 943.2962 944.3452 948.3154 957.1445 958.7578 964.9104 969.1283 983.9236 985.2956 996.0798 1011.1381 1031.7228 1071.6171 1086.0418 1099.2098 1121.1479 1139.1477 1140.2989 1149.9103 1152.5586 1155.4062 1157.9857 1174.2106 1188.7370 1205.0159 1217.1603 1223.4407 1235.9843 1246.3605 1261.8270 1268.7003 1285.2152 1299.3666 1321.4323 1331.7016 1340.7937 1344.7612 1362.3980 1378.4972 1385.8877 1389.9199 1397.3598 1398.3486 1404.7362 1416.3590 1424.6776 1444.7257 1452.4054 1459.6784 1460.3580 1462.3599 1464.6492 1467.6574 1475.9163 1477.9446 1481.2066 1484.4375 1489.9804 1493.9599 1536.2519 1568.1030 1573.7688 1596.7977 1629.6079 1630.9998 2857.9778 2921.6467 2947.2181 2979.0434 2988.7718 2995.8486 3006.4089 3009.5714 3055.4329 3071.5525 3075.8567 3087.6020 3097.1896 3118.0972 3119.2699 3122.8242 3125.6428 3132.3698 3145.7638 3150.6708 3155.2945 3167.3045 3180.6296 3403.2600 3478.5152 3583.5207 3.6402 4.8829 5.2535 2.7082 3.8320 3.8432 3.0608 3.7260 4.5943 4.3980 3.6751 2.1375 4.0972 1.3318 1.3936 3.6478 3.2744 2.4215 1.8369 1.4950 4.3590 3.9604 2.4799 4.0476 3.0209 3.1526 5.2955 4.9191 3.0580 2.3809 3.3406 3.2007 2.6137 5.1079 5.7772 3.1902 2.1159 3.0392 3.4502 3.6651 2.5424 4.3091 1.4711 3.8709 5.2821 3.2604 4.7673 3.1439 2.6345 1.3607 2.9880 1.8467 2.5820 1.4404 3.0264 1.7861 1.9141 2.4239 1.8576 1.9340 1.4961 2.1633 1.5664 1.7666 4.0156 4.9491 1.4121 1.3862 2.1876 2.7697 1.3495 2.4667 2.8732 2.3126 3.1131 2.1216 2.6978 1.7817 1.4970 1.4182 1.7570 1.3587 1.4308 1.8177 1.1333 1.8099 1.5179 1.2798 2.2082 2.0244 1.7691 1.7779 1.4889 1.5947 1.5651 2.1064 1.2991 1.6029 1.5056 1.9346 1.2884 2.6779 1.3173 1.7538 2.1216 3.3383 1.1802 3.9955 3.4941 1.1786 2.6642 1.1020 1.1266 2.0378 1.3017 1.0997 1.1117 1.0978 1.1476 3.1311 1.1332 4.8230 6.8372 7.0730 6.8768 6.8336 7.3341 1.0717 1.0696 1.0545 1.0407 1.0355 1.0851 1.0605 1.1082 1.1026 1.0934 1.0949 1.0995 1.1019 1.0866 1.0982 1.0908 1.0868 1.0894 1.0874 1.0972 1.0964 1.0968 1.0934 1.0654 1.0754 1.0670 0.0001 0.0011 0.0035 0.0028 0.0071 0.0112 0.0110 0.0189 0.0288 0.0418 0.0410 0.0320 0.0691 0.0281 0.0312 0.0908 0.1007 0.0841 0.0687 0.0627 0.1952 0.1838 0.1314 0.2612 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1.8280 1.8058 2.9617 1.3573 19.4617 64.9982 44.2467 4.1089 5.0270 1.6298 3.2623 3.5224 8.7351 2.6570 0.3038 7.0990 0.4425 2.5844 12.7663 19.0397 0.8032 2.2663 15.2357 73.4853 14.9924 2.5465 3.1649 23.4816 7.7221 148.2164 20.9823 0.1530 6.6821 2.7497 17.1164 5.9136 36.8939 3.8472 2.5251 1.3922 34.2324 22.3736 75.5107 5.3849 8.8433 1.8153 7.9531 1.0746 6.2431 0.9976 15.3814 7.3413 79.9266 3.0689 2.7265 2.8804 4.1132 0.4308 150.5826 40.5341 9.2265 3.8795 10.2443 6.7012 7.4673 67.5893 3.1466 10.9516 1.5568 40.4740 11.6645 1.1137 12.5573 36.3218 10.0038 2.7319 26.7283 22.6354 5.9115 6.3006 6.7720 0.9374 66.1626 6.4492 52.0090 17.2611 45.7924 16.3019 17.2351 22.6173 5.0579 11.6798 66.0299 68.7269 10.1717 14.0760 25.8027 14.9874 3.5433 4.3307 32.0409 2.0301 16.2654 4.8482 4.2186 31.2156 18.1366 21.3790 30.2503 4.5606 0.5085 32.1480 25.8803 28.4007 72.2656 98.8500 68.3170 25.0648 25.4969 15.4537 41.3203 66.5038 4.2171 18.1550 39.1955 48.3754 26.0156 4.4766 15.7750 18.0069 3.6758 13.8018 8.7434 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