Gaussian 09 GINC-KIMIK2125 CBGUSER 000040288 EM64L-G09RevD.01 7-May-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 316.2255999999998 0 1 AuxInfo=1/0/N:25,18,13,24,15,10,8,9,21,19,22,6,7,23,17,11,12,16,20,14,4,5,2,3,1/E:(7,8)(12,13)/CRV:9.3,10.3,11.3,15.3,18.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3CC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s12;s1s2s5;s5;s5;s16;s15;s16;s3s17;s19;s20s21;s3;s23;s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;s15;s17;s19;s18;s18;s18;s21;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25115.inp" -scrdir="/scratch/" chk=000040288.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040288 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 23 23 23 24 24 24 25 25 25 12 14 14 20 23 6 7 11 14 15 16 8 26 27 9 28 29 10 30 31 10 32 33 34 35 12 36 37 13 38 39 40 41 18 42 43 17 19 20 44 46 47 48 21 45 22 22 49 50 24 51 52 25 53 54 55 56 57 1.4274 1.3761 1.2287 1.3612 1.4267 1.4696 1.4697 1.4626 1.4131 1.4704 1.4477 1.5296 1.0969 1.098 1.5293 1.0981 1.0945 1.5243 1.0959 1.0975 1.5246 1.0974 1.096 1.0956 1.0969 1.5306 1.0993 1.0983 1.5234 1.0952 1.0957 1.0939 1.0958 1.5147 1.0955 1.0963 1.3948 1.3949 1.3949 1.0836 1.0948 1.096 1.0906 1.3948 1.0818 1.3949 1.3949 1.0862 1.0866 1.521 1.0979 1.0962 1.5181 1.0966 1.0965 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 12 20 6 6 7 14 14 15 4 4 4 8 8 26 4 4 4 9 9 28 6 6 6 10 10 30 7 7 7 10 10 32 8 8 8 9 9 34 4 4 4 12 12 36 1 1 1 11 11 13 12 12 12 39 39 40 1 1 2 5 5 5 18 18 42 5 5 17 16 16 20 15 15 15 46 46 47 16 16 21 3 3 17 19 19 22 20 20 21 3 3 3 24 24 51 23 23 23 25 25 53 24 24 24 55 55 56 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 14 23 7 11 11 15 16 16 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 12 36 37 36 37 37 11 13 38 13 38 38 39 40 41 40 41 41 2 5 5 18 42 43 42 43 43 17 19 19 20 44 44 46 47 48 47 48 48 21 45 45 17 22 22 22 49 49 21 50 50 24 51 52 51 52 52 25 53 54 53 54 54 55 56 57 56 57 57 116.6583 117.0711 111.1879 110.4791 110.473 120.4631 119.7705 119.7664 111.1533 109.9068 110.8082 107.8738 109.6593 107.3192 111.1474 110.8479 111.2446 109.4044 106.8711 107.1633 111.3249 109.7519 109.5527 109.7129 109.4474 106.9492 111.3361 109.5682 109.7664 109.4613 109.6467 106.9604 110.4531 110.1009 109.5026 110.0959 109.498 107.126 112.1162 110.1749 111.4415 107.0893 110.7303 104.9551 108.6875 107.6029 109.375 113.1122 111.5304 106.4086 110.9015 111.9466 110.2768 108.7074 106.5181 108.303 121.3814 112.5894 126.008 111.4839 109.9619 108.9724 109.6913 110.5997 105.9818 120.0068 119.9919 120.0013 119.9988 120.6809 118.9607 109.9857 110.2006 114.5961 107.3889 107.9538 106.4169 120.0021 123.3011 116.6814 120.013 119.9872 119.9999 119.9972 120.0535 119.9485 120.0007 120.3284 119.6708 108.8578 111.5357 109.0286 107.9467 109.9974 109.4599 111.8341 109.6218 109.5934 109.8064 109.8764 105.9368 111.001 111.041 110.267 108.3088 108.0669 108.0477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D147 14 14 14 12 12 23 23 20 20 20 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 15 15 16 16 14 14 14 16 16 16 14 14 15 15 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 1 1 1 11 11 11 38 38 38 5 5 5 42 42 42 43 43 43 5 5 19 19 5 5 17 17 16 16 44 44 16 16 45 45 3 3 17 17 19 19 49 49 3 3 3 51 51 51 52 52 52 23 23 23 53 53 53 54 54 54 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 12 12 12 14 14 20 20 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 11 13 38 2 5 17 22 24 51 52 8 26 27 8 26 27 9 28 29 9 28 29 12 36 37 12 36 37 1 2 1 2 18 42 43 18 42 43 17 19 17 19 10 30 31 10 30 31 10 30 31 10 32 33 10 32 33 10 32 33 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 1 13 38 1 13 38 1 13 38 39 40 41 39 40 41 39 40 41 46 47 48 46 47 48 46 47 48 20 44 20 44 21 45 21 45 3 22 3 22 22 49 22 49 21 50 21 50 20 50 20 50 25 53 54 25 53 54 25 53 54 55 56 57 55 56 57 55 56 57 89.6176 -147.5592 -32.3624 -0.0143 178.4088 30.0003 -149.9959 150.8418 31.8402 -89.1542 -58.958 -178.3073 63.247 178.0037 58.6544 -59.7912 58.9552 -62.9481 177.9185 -178.003 60.0936 -59.0398 -161.761 -42.6008 73.4824 74.7858 -166.054 -49.9708 1.6706 -179.9936 -178.323 0.0128 -89.9939 31.8911 147.6528 89.9997 -148.1153 -32.3536 -30.0196 149.9919 149.9867 -30.0018 55.8119 177.4743 -65.3816 176.3685 -61.9691 55.175 -67.0569 54.6054 171.7495 -55.806 65.4227 -177.402 66.9335 -171.8378 -54.6626 -177.3598 -56.1311 61.0441 -52.3188 -174.1208 68.3452 -174.0039 64.1942 -53.3398 68.9362 -52.8657 -170.3997 52.3259 174.1308 -68.3409 -68.9652 52.8397 170.368 173.9916 -64.2035 53.3248 -178.9284 61.6348 -58.2695 60.1135 -59.3233 -179.2276 -53.7794 -173.2162 66.8795 -61.7883 176.6085 55.9571 58.2705 -63.3327 176.0159 -178.9341 59.4627 -61.1887 -174.9846 66.808 -53.1673 62.974 -55.2334 -175.2087 -53.5725 -171.7799 68.2448 -179.9986 -6.9542 -0.01 173.0343 179.9885 1.4689 0.0 -178.5196 -179.9861 0.01 6.8502 -173.1536 0.01 -179.6785 178.6253 -1.0633 179.9962 -0.0767 0.0 179.9271 -0.01 -179.9376 179.6788 -0.2487 -179.3902 -57.3595 58.51 -58.1674 63.8632 179.7328 61.2077 -176.7617 -60.8921 -60.0675 60.4767 -179.7946 178.0077 -61.4481 58.2807 61.8699 -177.5859 -57.8571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 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= 115102 LenC2= 18698 LenP2D= 55600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.05D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00247 0.00331 0.00376 0.00482 0.00542 0.00572 0.00641 0.00694 0.00841 0.01028 0.01047 0.01133 0.01455 0.01574 0.01741 0.01928 0.02043 0.02089 0.02136 0.02157 0.02158 0.02162 0.02172 0.02215 0.02322 0.02579 0.02989 0.03038 0.03730 0.03790 0.04093 0.04383 0.04521 0.04560 0.04896 0.04943 0.04983 0.05079 0.05081 0.05462 0.05549 0.05569 0.05578 0.05612 0.05640 0.05650 0.05664 0.05746 0.05855 0.05859 0.05952 0.06138 0.06732 0.07359 0.07667 0.07992 0.08005 0.08042 0.08243 0.08515 0.08838 0.09032 0.09159 0.09249 0.09632 0.11128 0.11984 0.12119 0.12302 0.12585 0.13154 0.13588 0.14757 0.15485 0.15672 0.15871 0.15964 0.15994 0.16000 0.16002 0.16006 0.16012 0.16015 0.16028 0.16073 0.16185 0.16232 0.16322 0.17848 0.19231 0.21256 0.21399 0.21691 0.21969 0.21988 0.22427 0.23022 0.23553 0.23821 0.24986 0.25013 0.25259 0.25915 0.28163 0.29056 0.29081 0.29318 0.29579 0.29814 0.30212 0.30711 0.30869 0.31108 0.33347 0.33780 0.33828 0.33896 0.33911 0.33966 0.33974 0.34021 0.34031 0.34065 0.34084 0.34097 0.34100 0.34126 0.34142 0.34148 0.34165 0.34172 0.34190 0.34231 0.34255 0.34278 0.34285 0.34295 0.34305 0.34331 0.34425 0.34750 0.34806 0.34913 0.35082 0.35242 0.35317 0.35655 0.35826 0.36035 0.36862 0.38865 0.40663 0.41463 0.42359 0.43999 0.45921 0.46412 0.46570 0.48264 0.49818 0.54258 0.61828 0.71706 0.89933 RFO step: Lambda=-1.07191586D-08. 1 2 3 0.00203394 0.00000243 0.00000000 0.00000139 0.00000016 0.00000016 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 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 A107 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 D147 2.83758 2.66279 2.38611 2.65115 2.78943 2.80529 2.81014 2.79719 2.63926 2.82444 2.73288 2.91672 2.09034 2.12164 2.91350 2.12104 2.08756 2.92258 2.09243 2.09259 2.92211 2.09229 2.09214 2.09105 2.09773 2.92560 2.09097 2.10825 2.88421 2.08701 2.08834 2.08644 2.08539 2.91479 2.07909 2.08409 2.68871 2.68742 2.67130 2.05713 2.08955 2.08434 2.08582 2.67026 2.06275 2.67638 2.65559 2.07040 2.06628 2.89219 2.09709 2.09797 2.91845 2.09015 2.09021 2.09074 2.09041 2.08698 2.01727 2.06186 1.94476 1.99018 1.96503 2.06967 2.14058 2.07210 1.93069 1.89267 1.94386 1.92097 1.90072 1.87415 1.93451 1.92843 1.90161 1.90479 1.93004 1.86327 1.93525 1.91015 1.89491 1.93133 1.91103 1.87997 1.93044 1.89869 1.90995 1.91394 1.93059 1.87925 1.92548 1.92728 1.90749 1.92992 1.90686 1.86567 1.92581 1.90505 1.95752 1.89599 1.90129 1.87665 1.89485 1.85510 1.87431 1.97919 1.90990 1.94621 1.93465 1.89051 1.94328 1.89873 1.89400 1.90199 2.13336 1.92880 2.22098 1.98013 1.87964 1.87390 1.90809 1.94202 1.87621 2.12097 2.08330 2.07871 2.09073 2.07508 2.11709 1.91868 1.92315 1.95190 1.88694 1.88984 1.89177 2.09324 2.11967 2.07005 2.15255 2.01346 2.11717 2.12002 2.07706 2.08605 2.06645 2.08366 2.13305 1.86633 1.91416 1.91334 1.93949 1.93811 1.89236 1.94857 1.89813 1.89988 1.92453 1.92547 1.86505 1.94418 1.94293 1.93324 1.88046 1.87985 1.88044 1.47913 -2.66921 -0.58426 0.06294 -3.08788 0.02354 -3.12097 3.11844 1.01370 -1.06214 -1.04052 3.13452 1.07594 2.99453 0.88638 -1.17220 1.04506 -1.06873 -3.11052 -2.97669 1.19270 -0.84909 -2.56214 -0.47989 1.59794 1.48320 -2.71773 -0.63990 0.03213 -3.11927 -3.06479 0.06699 -1.49334 0.62088 2.63669 1.60536 -2.56361 -0.54779 -0.32689 2.83656 2.85943 -0.26031 0.98435 3.11975 -1.11577 3.07559 -1.07220 0.97547 -1.15743 0.97796 3.02563 -0.98720 1.11596 -3.11839 1.14048 -3.03954 -0.99070 -3.09807 -0.99491 1.05393 -0.93413 -3.07281 1.16282 -3.05716 1.08735 -0.96021 1.15638 -0.98229 -3.02985 0.93365 3.07077 -1.16368 -1.16039 0.97673 3.02547 3.05268 -1.09338 0.95535 -2.93994 1.28571 -0.89924 1.25550 -0.80203 -2.98699 -0.78386 -2.84140 1.25683 -0.95909 -3.04097 1.15116 1.12139 -0.96049 -3.05155 -2.99647 1.20483 -0.88622 -3.10159 1.10363 -1.00172 1.08343 -0.99453 -3.09988 -0.98625 -3.06421 1.11362 -3.11832 0.04846 0.00147 -3.11493 3.11170 -0.05327 -0.00857 3.10964 -3.13756 0.00712 -0.02178 3.12290 0.00736 3.13835 -3.11151 0.01948 3.13606 0.00191 -0.00839 3.14065 0.00111 3.13503 -3.12983 0.00409 -3.13827 -1.01085 1.01512 -1.04977 1.07766 3.10362 1.05819 -3.09757 -1.07160 -1.05254 1.04676 3.13866 3.11852 -1.06536 1.02654 1.06246 -3.12143 -1.02953 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00005 -0.00004 0.00002 -0.00001 -0.00002 -0.00001 0.00010 -0.00002 -0.00005 -0.00003 0.00003 -0.00004 -0.00026 0.00013 0.00004 0.00015 -0.00003 -0.00002 0.00010 0.00007 0.00012 -0.00003 -0.00022 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00008 -0.00002 -0.00008 0.00003 -0.00003 -0.00001 -0.00004 0.00003 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00082 0.00088 0.00095 -0.00040 -0.00050 -0.00030 -0.00023 0.00030 0.00033 0.00033 -0.00024 -0.00022 -0.00030 -0.00082 -0.00081 -0.00089 0.00014 0.00016 0.00015 0.00091 0.00092 0.00091 0.00168 0.00179 0.00188 0.00109 0.00120 0.00128 0.00012 0.00001 0.00023 0.00012 -0.00020 -0.00017 -0.00017 -0.00031 -0.00027 -0.00027 0.00033 0.00027 0.00044 0.00038 0.00002 0.00001 0.00004 0.00002 0.00002 0.00005 0.00001 0.00001 0.00004 0.00017 0.00016 0.00015 0.00016 0.00016 0.00014 0.00023 0.00023 0.00021 0.00014 0.00013 0.00021 0.00011 0.00010 0.00018 0.00010 0.00008 0.00017 -0.00023 -0.00020 -0.00025 -0.00021 -0.00018 -0.00023 -0.00018 -0.00016 -0.00021 0.00029 0.00016 0.00038 0.00020 0.00006 0.00028 0.00016 0.00002 0.00024 -0.00043 -0.00043 -0.00038 -0.00028 -0.00028 -0.00023 -0.00061 -0.00061 -0.00056 -0.00016 -0.00015 -0.00017 -0.00019 -0.00019 -0.00020 -0.00017 -0.00017 -0.00018 -0.00002 -0.00003 0.00004 0.00003 0.00007 -0.00001 0.00001 -0.00007 0.00003 -0.00004 0.00004 -0.00003 -0.00006 0.00000 0.00002 0.00008 -0.00007 -0.00006 -0.00001 0.00001 0.00006 0.00004 0.00000 -0.00002 0.00039 0.00039 0.00040 0.00046 0.00046 0.00047 0.00039 0.00038 0.00039 -0.00025 -0.00025 -0.00026 -0.00021 -0.00021 -0.00021 -0.00023 -0.00023 -0.00023 2.83749 2.66277 2.38613 2.65116 2.78935 2.80521 2.81006 2.79714 2.63926 2.82443 2.73288 2.91674 2.09033 2.12164 2.91347 2.12104 2.08758 2.92260 2.09242 2.09258 2.92213 2.09228 2.09213 2.09105 2.09771 2.92565 2.09095 2.10822 2.88419 2.08700 2.08833 2.08644 2.08537 2.91480 2.07908 2.08408 2.68869 2.68745 2.67129 2.05712 2.08954 2.08432 2.08581 2.67023 2.06274 2.67635 2.65558 2.07040 2.06627 2.89219 2.09710 2.09797 2.91844 2.09014 2.09020 2.09073 2.09041 2.08697 2.01740 2.06189 1.94484 1.99062 1.96513 2.06962 2.14061 2.07211 1.93057 1.89272 1.94394 1.92099 1.90068 1.87415 1.93445 1.92845 1.90156 1.90479 1.93011 1.86329 1.93524 1.91019 1.89488 1.93131 1.91103 1.87999 1.93048 1.89865 1.90997 1.91393 1.93058 1.87924 1.92558 1.92727 1.90744 1.92989 1.90689 1.86563 1.92555 1.90518 1.95756 1.89614 1.90125 1.87663 1.89495 1.85517 1.87443 1.97916 1.90968 1.94619 1.93467 1.89051 1.94326 1.89872 1.89404 1.90196 2.13336 1.92882 2.22096 1.98012 1.87966 1.87391 1.90811 1.94199 1.87619 2.12101 2.08330 2.07867 2.09074 2.07507 2.11709 1.91865 1.92315 1.95188 1.88695 1.88985 1.89180 2.09325 2.11967 2.07003 2.15253 2.01346 2.11720 2.12003 2.07705 2.08605 2.06642 2.08366 2.13307 1.86634 1.91424 1.91332 1.93942 1.93814 1.89233 1.94856 1.89808 1.89991 1.92456 1.92545 1.86507 1.94417 1.94291 1.93324 1.88046 1.87985 1.88044 1.47995 -2.66833 -0.58330 0.06254 -3.08839 0.02325 -3.12120 3.11874 1.01403 -1.06180 -1.04076 3.13430 1.07564 2.99370 0.88557 -1.17309 1.04521 -1.06856 -3.11038 -2.97579 1.19363 -0.84818 -2.56046 -0.47810 1.59982 1.48429 -2.71653 -0.63862 0.03225 -3.11926 -3.06456 0.06712 -1.49355 0.62071 2.63652 1.60505 -2.56388 -0.54806 -0.32656 2.83683 2.85988 -0.25992 0.98437 3.11976 -1.11573 3.07561 -1.07218 0.97551 -1.15743 0.97797 3.02566 -0.98703 1.11612 -3.11824 1.14064 -3.03938 -0.99056 -3.09784 -0.99468 1.05414 -0.93399 -3.07268 1.16303 -3.05705 1.08744 -0.96003 1.15648 -0.98221 -3.02969 0.93342 3.07057 -1.16393 -1.16060 0.97655 3.02524 3.05249 -1.09354 0.95514 -2.93964 1.28587 -0.89886 1.25570 -0.80197 -2.98670 -0.78371 -2.84138 1.25707 -0.95952 -3.04140 1.15078 1.12111 -0.96077 -3.05178 -2.99708 1.20422 -0.88678 -3.10175 1.10348 -1.00189 1.08324 -0.99472 -3.10009 -0.98642 -3.06438 1.11344 -3.11834 0.04843 0.00152 -3.11490 3.11177 -0.05328 -0.00856 3.10957 -3.13754 0.00707 -0.02174 3.12287 0.00730 3.13835 -3.11150 0.01956 3.13599 0.00186 -0.00840 3.14066 0.00117 3.13508 -3.12983 0.00407 -3.13788 -1.01046 1.01552 -1.04931 1.07811 3.10409 1.05858 -3.09718 -1.07121 -1.05279 1.04651 3.13841 3.11831 -1.06558 1.02632 1.06223 -3.12166 -1.02976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.009433 0.002034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.364591e-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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 23 23 23 24 24 24 25 25 25 12 14 14 20 23 6 7 11 14 15 16 8 26 27 9 28 29 10 30 31 10 32 33 34 35 12 36 37 13 38 39 40 41 18 42 43 17 19 20 44 46 47 48 21 45 22 22 49 50 24 51 52 25 53 54 55 56 57 1.5016 1.4091 1.2627 1.4029 1.4761 1.4845 1.4871 1.4802 1.3966 1.4946 1.4462 1.5435 1.1062 1.1227 1.5418 1.1224 1.1047 1.5466 1.1073 1.1074 1.5463 1.1072 1.1071 1.1065 1.1101 1.5482 1.1065 1.1156 1.5263 1.1044 1.1051 1.1041 1.1035 1.5424 1.1002 1.1029 1.4228 1.4221 1.4136 1.0886 1.1057 1.103 1.1038 1.413 1.0916 1.4163 1.4053 1.0956 1.0934 1.5305 1.1097 1.1102 1.5444 1.1061 1.1061 1.1064 1.1062 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 12 20 6 6 7 14 14 15 4 4 4 8 8 26 4 4 4 9 9 28 6 6 6 10 10 30 7 7 7 10 10 32 8 8 8 9 9 34 4 4 4 12 12 36 1 1 1 11 11 13 12 12 12 39 39 40 1 1 2 5 5 5 18 18 42 5 5 17 16 16 20 15 15 15 46 46 47 16 16 21 3 3 17 19 19 22 20 20 21 3 3 3 24 24 51 23 23 23 25 25 53 24 24 24 55 55 56 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 14 23 7 11 11 15 16 16 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 12 36 37 36 37 37 11 13 38 13 38 38 39 40 41 40 41 41 2 5 5 18 42 43 42 43 43 17 19 19 20 44 44 46 47 48 47 48 48 21 45 45 17 22 22 22 49 49 21 50 50 24 51 52 51 52 52 25 53 54 53 54 54 55 56 57 56 57 57 115.5808 118.1358 111.4265 114.0288 112.588 118.5831 122.6462 118.7225 110.6202 108.4421 111.3747 110.0634 108.9032 107.3807 110.8392 110.4907 108.9542 109.1362 110.5834 106.7573 110.8819 109.4437 108.5703 110.6568 109.4939 107.7145 110.6058 108.7868 109.4321 109.6607 110.6149 107.6728 110.3221 110.4251 109.291 110.5765 109.2548 106.8948 110.3407 109.1512 112.1575 108.6325 108.9356 107.5239 108.5668 106.2892 107.3898 113.399 109.4293 111.5096 110.8472 108.3184 111.3416 108.7892 108.5182 108.976 122.2326 110.5124 127.2526 113.4531 107.6954 107.3665 109.3256 111.2697 107.4987 121.5228 119.3645 119.1011 119.7901 118.8934 121.3004 109.932 110.1885 111.8354 108.1137 108.2799 108.3907 119.9336 121.4484 118.6049 123.3323 115.3625 121.305 121.4684 119.007 119.5219 118.3988 119.3848 122.2149 106.9326 109.6732 109.6262 111.1247 111.0454 108.4245 111.6449 108.7546 108.8552 110.2677 110.3212 106.8598 111.3931 111.3215 110.7662 107.7423 107.7074 107.7413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D146 14 14 14 12 12 23 23 20 20 20 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 15 15 16 16 14 14 14 16 16 16 14 14 15 15 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 1 1 1 11 11 11 38 38 38 5 5 5 42 42 42 43 43 43 5 5 19 19 5 5 17 17 16 16 44 44 16 16 45 45 3 3 17 17 19 19 49 49 3 3 3 51 51 51 52 52 52 23 23 23 53 53 53 54 54 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 12 12 12 14 14 20 20 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 11 13 38 2 5 17 22 24 51 52 8 26 27 8 26 27 9 28 29 9 28 29 12 36 37 12 36 37 1 2 1 2 18 42 43 18 42 43 17 19 17 19 10 30 31 10 30 31 10 30 31 10 32 33 10 32 33 10 32 33 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 1 13 38 1 13 38 1 13 38 39 40 41 39 40 41 39 40 41 46 47 48 46 47 48 46 47 48 20 44 20 44 21 45 21 45 3 22 3 22 22 49 22 49 21 50 21 50 20 50 20 50 25 53 54 25 53 54 25 53 54 55 56 57 55 56 57 55 56 84.7479 -152.9346 -33.4754 3.6061 -176.9227 1.3489 -178.8184 178.6733 58.0806 -60.856 -59.6174 179.5946 61.6468 171.5737 50.7856 -67.1622 59.8778 -61.2335 -178.2199 -170.5518 68.3369 -48.6495 -146.8001 -27.4955 91.5552 84.9809 -155.7145 -36.6638 1.8409 -178.7211 -175.5996 3.8384 -85.5624 35.5737 151.0712 91.9802 -146.8838 -31.3862 -18.7294 162.5226 163.8335 -14.9145 56.3992 178.7485 -63.929 176.2183 -61.4323 55.8901 -66.3161 56.0332 173.3557 -56.5626 63.9398 -178.6704 65.3448 -174.1529 -56.7631 -177.5064 -57.004 60.3858 -53.5216 -176.0589 66.6246 -175.1623 62.3005 -55.0161 66.2559 -56.2813 -173.5979 53.494 175.9424 -66.6739 -66.4856 55.9627 173.3464 174.9055 -62.6461 54.7376 -168.4461 73.6658 -51.5228 71.9351 -45.953 -171.1416 -44.912 -162.8001 72.0113 -54.9516 -174.2347 65.9567 64.2509 -55.0321 -174.8408 -171.6852 69.0318 -50.7768 -177.7081 63.2335 -57.3944 62.076 -56.9823 -177.6103 -56.508 -175.5664 63.8056 -178.6668 2.7765 0.0844 -178.4724 178.2875 -3.0523 -0.491 178.1692 -179.7691 0.4079 -1.2479 178.929 0.4216 179.8144 -178.2765 1.1163 179.6828 0.1097 -0.4808 179.946 0.0637 179.6241 -179.326 0.2344 -179.8097 -57.9173 58.1621 -60.1473 61.7452 177.8246 60.63 -177.4775 -61.3981 -60.3061 59.975 179.8321 178.678 -61.0409 58.8162 60.8742 -178.8447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2255999999998 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-0.00073 0.00009 -0.00084 0.00010 0.00016 0.00032 -0.00656 0.00153 -0.00122 -0.01325 0.00689 -0.00274 0.00585 0.01069 0.01757 0.01267 0.01549 -0.00061 -0.00103 -0.00086 0.00495 0.00164 0.00879 -0.00549 0.00718 -0.00487 -0.01152 -0.01321 0.00915 -0.00761 -0.01805 0.00526 -0.05088 -0.00428 0.04072 0.05894 -0.05008 0.00609 -0.00274 0.00362 0.01767 -0.00049 -0.05015 0.04015 -0.08118 0.03026 -0.01496 0.01951 -0.00619 0.00129 -0.13732 -0.00356 0.02489 -0.00658 -0.01591 -0.02424 -0.00293 -0.00326 -0.01868 -0.00276 -0.00512 0.00368 -0.01378 0.01482 0.00100 -0.00628 -0.03129 0.01663 -0.00238 -0.56598 0.11474 0.07716 -0.20751 0.19053 -0.01273 -0.04828 -0.01229 0.00560 0.02592 0.10203 -0.01389 0.08643 -0.19579 -0.21760 -0.30222 0.13279 0.05197 0.03426 0.03508 0.25902 -0.55657 0.05889 0.13316 0.14849 0.06523 -0.44454 -0.89151 0.31479 0.40652 0.27711 0.24214 -0.65491 -0.28356 0.73958 0.26821 -0.49853 0.08703 -0.06694 -0.17550 0.33069 -0.15745 -0.03300 -0.34514 0.31155 -0.34316 0.73654 -0.78473 0.13209 0.00705 0.02232 -0.45083 -0.07355 0.09384 0.02783 0.02520 -0.03905 0.18194 0.04882 -0.01595 0.10088 0.07191 0.04317 0.30476 0.20721 -0.34334 -0.43548 -0.14117 0.78781 -0.13109 -0.03083 -0.34416 -0.28170 0.15304 0.37344 0.44355 -0.01756 -0.23730 0.02546 0.03864 0.02004 0.09023 0.11324 0.21047 0.02509 0.40055 -0.05437 -0.00933 0.20438 0.11895 0.22433 -0.08166 0.05191 0.02141 0.31632 -0.04113 0.26495 0.19726 -0.27326 -0.47571 0.17500 -0.58795 -0.09489 -0.51481 -0.12433 0.04095 -0.06821 0.24281 -0.01791 -0.44502 0.67756 0.00509 -0.17763 -0.15149 -0.10629 -0.26558 -0.32136 -0.01780 0.36844 -0.24130 -0.14793 -0.01627 -0.00494 0.10193 0.08350 0.30454 -0.17894 0.06274 0.19111 0.11739 0.72675 0.58332 0.11392 0.04994 0.00070 -0.29828 0.47651 0.36906 -0.58372 -0.33188 0.06336 -0.15098 0.04660 -0.00712 0.55181 -0.44669 0.16241 0.03097 0.01944 -0.19882 -0.07530 0.42241 -0.25117 0.72028 0.42449 -0.95965 1.63418 -0.18822 0.09579 -0.49875 0.34621 -0.23276 0.05493 0.16080 -0.37185 -0.12434 -0.22459 -0.19117 0.01168 -1.10131 0.62208 -0.37074 -0.07425 0.01809 -0.02658 0.00577 0.10431 -0.04691 -0.08963 0.38097 -0.14460 -0.01137 -0.02011 0.00226 0.11110 0.00673 -0.00469 0.00090 0.04376 -0.00056 -0.03876 0.00042 -0.00061 -0.07840 -0.00715 0.00009 0.01400 0.00125 0.00073 -0.07807 -0.00139 0.00520 -0.00327 -0.00156 0.08320 0.04621 0.00266 -0.00151 0.02059 -0.00151 -0.00057 -0.00145 -0.00199 0.00141 -0.00957 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -1.8126 0.9052 0.5396 2.0967 -150.5089 -138.3580 -152.6579 7.6179 -4.8506 2.1361 -3.3340 8.8170 -5.4830 7.6179 -4.8506 2.1361 28.7485 22.6688 3.6641 41.8350 22.9248 -7.9866 -6.0774 7.0083 2.3516 5.7602 -11860.2153 -4991.9224 -629.3705 242.8544 -114.1360 -6.2159 32.6196 21.2530 -6.2277 -2831.0028 -2164.6617 -963.8941 37.4457 -17.5576 -13.7447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:25,18,13,24,15,10,8,9,21,19,22,6,7,23,17,11,12,16,20,14,4,5,2,3,1/E:(7,8)(12,13)/CRV:9.3,10.3,11.3,15.3,18.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3CC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s12;s1s2s5;s5;s5;s16;s15;s16;s3s17;s19;s20s21;s3;s23;s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;s15;s17;s19;s18;s18;s18;s21;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2429345 0.1072282 0.0771601 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= 299 299 299 299 299 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 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= 115102 LenC2= 18532 LenP2D= 54854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.58D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 298 298 298 298 298 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.41801221576 -1114.45871657450 -0.040704358742 -1114.82629231535 -0.367575740848 -1113.34363614789 1.482656167459 -1114.84650379150 -1.502867643610 -1115.00785648577 -0.161352694269 -1115.00948040156 -0.001623915794 -1115.00978502571 -0.000304624142 -1115.00991458318 -0.000129557474 -1115.00992990865 -0.000015325473 -1115.00992884570 0.000001062955 -1115.00993144115 -0.000002595455 -1115.00993210728 -0.000000666122 -1115.00993227970 -0.000000172428 -1115.00993228683 -0.000000007123 -1115.00993228736 -0.000000000537 -1115.00993228736 0.000000000008 -1115.00993228737 -0.000000000018 -1115.00993229 18 1.110929647393e+03 -7.107197092057e+03 2.626859974435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869868. IVT= 318848 IEndB= 318848 NGot= 4160749568 MDV= 2937507481 LenX= 2937507481 LenY= 2937408444 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.13115520e-01 3.56147238e-01 2.12292551e-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 54 55 56 57 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016817659 0.032588314 0.013219101 0.000708881 -0.044419132 -0.015251630 0.029833586 -0.014084151 0.004808502 0.000523805 0.006575805 -0.001771662 -0.012028960 -0.015621510 0.003478882 -0.012611433 0.004033133 -0.003591653 -0.009819385 -0.003225374 -0.011309352 -0.002562006 -0.000067880 0.002475218 -0.000980042 -0.002484338 -0.001794924 -0.002938363 -0.002593707 -0.000933879 -0.000581938 0.009120998 0.000358845 -0.028826112 -0.007159644 -0.016422179 0.001590744 0.008452975 0.001692442 0.023995394 0.027667603 0.011866735 0.003758933 -0.000048488 0.001688832 -0.023120131 0.009252536 -0.002952461 -0.007452493 -0.003851521 0.009920857 -0.007566899 0.012673931 -0.007858954 0.009742793 0.016212677 -0.000801205 -0.005655181 0.016580328 -0.002592535 0.002500704 -0.002877677 0.003384761 0.021503569 -0.004814391 -0.000640356 -0.012542873 -0.019042788 -0.005533831 0.007951052 -0.000739471 0.004567257 -0.002677855 -0.003280713 -0.001265739 0.002737568 0.006804661 0.001672308 0.006290795 -0.009541945 0.010273147 0.007807302 -0.009005657 0.008497173 0.006366777 0.004746709 -0.002335511 -0.003464792 0.000007751 0.007049698 -0.001694710 0.005199559 -0.003740836 -0.001892372 0.004961066 -0.003977205 0.003166165 -0.005782537 -0.003953246 -0.006254213 -0.003679768 -0.001534968 0.003143319 -0.005869266 0.004932746 -0.004766043 0.004869824 0.002207000 0.010720287 -0.009116709 0.002273780 0.004676444 -0.008317899 -0.000165168 -0.003325549 0.003947959 0.005136833 -0.003963227 -0.004668041 0.000884394 0.004038221 0.001057547 -0.005472686 -0.004871335 -0.001738491 -0.000114131 0.006166709 -0.002079111 0.003126213 -0.004529013 -0.000384686 -0.003637077 -0.004961616 0.006754176 -0.001757326 0.000258451 0.007714070 0.001696128 -0.005251422 -0.000211403 -0.003152506 0.007367877 -0.002890297 -0.000951673 0.004795064 0.002913512 -0.000991576 0.003565378 -0.005398182 -0.000034539 -0.004139844 0.006963228 -0.002907967 -0.008926100 -0.001036873 0.004276271 0.004472817 0.002888022 -0.004493832 0.003014421 -0.002026614 0.005991059 -0.006339540 -0.001627542 0.004218631 -0.004374866 0.001955298 -0.005866356 0.000603599 -0.006255872 -0.001889848 0.044419132 0.008958163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1115.03613979413 -1115.03616683076 -0.000027036630 -1115.03616678426 0.000000046501 -1115.03616695174 -0.000000167487 -1115.03616695403 -0.000000002286 -1115.03616695703 -0.000000002999 -1115.03616695710 -0.000000000073 -1115.03616695708 0.000000000022 -1115.03616696 8 1.109381479826e+03 -7.039620782732e+03 2.594118611904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869868. IVT= 318848 IEndB= 318848 NGot= 4160749568 MDV= 2937507481 LenX= 2937507481 LenY= 2937408444 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= 49455 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795150 -18.778630 -18.744652 -14.048118 -13.986017 -10.042591 -9.954881 -9.953783 -9.951786 -9.942303 -9.936042 -9.917996 -9.915345 -9.910371 -9.902179 -9.896083 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15.957579 15.957738 15.957888 15.955870 2.393184 2.524587 2.749511 1.993838 1.706144 1.564937 1.436929 1.466502 1.548915 1.495286 1.434332 1.671532 1.666632 1.465645 1.561022 1.648411 1.479259 1.432841 1.487283 1.519362 1.540331 1.503369 1.474177 1.207488 1.488257 1.412319 1.251934 1.398419 1.400568 0.968336 1.263790 1.227936 1.396428 1.291481 1.180622 1.319473 1.395212 1.293831 1.246961 1.221474 1.167016 1.141112 1.405714 1.344694 1.339681 1.184130 1.301179 1.285086 1.090455 1.394743 1.378724 1.249268 1.256762 1.417188 1.353541 1.444170 1.138597 1.254454 1.593697 1.202761 1.423530 2.046768 1.449746 1.377451 1.754248 1.947195 2.416428 1.648228 1.689406 1.679535 1.784477 1.578224 2.150242 2.293998 1.951676 1.457918 1.373627 1.161406 1.124074 1.225042 1.130369 1.230308 1.245513 1.182024 1.514474 1.273501 1.155904 1.201710 1.624185 1.321694 1.243465 1.315106 1.284888 1.129838 1.194526 1.129268 1.402465 1.167957 1.284392 1.306973 1.898756 1.327432 1.451768 1.151334 0.862612 1.277674 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2.880390 2.906270 3.028099 2.848103 2.872843 2.973029 2.501646 2.815473 2.686850 2.828790 2.600540 2.782625 2.652086 2.686424 2.610101 2.634814 2.696929 2.603848 2.643401 2.640347 2.701334 2.721751 2.843915 2.817120 2.699281 2.720225 2.661297 2.734838 2.816458 2.854785 2.811747 2.760685 2.908274 2.874929 2.920074 2.977969 2.734939 2.765358 3.084357 3.346055 2.954873 3.159906 4.006802 3.809443 5.021915 5.339798 5.347618 57.407995 57.395373 57.409575 57.408515 57.413817 57.410566 57.404787 57.406233 57.411271 57.395467 57.400069 57.382827 57.394446 57.384789 57.377817 57.394281 57.381580 57.376694 57.399864 57.383394 80.070935 80.072740 105.847087 105.840469 105.841505 1.109381479826D+03 PT11048.900S Sun May 7 07:27:10 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13223 0.85943 0.93618 0.89613 0.99442 1.21271 1.26682 0.16015 0.37742 0.45490 1.13243 0.85925 0.96711 0.84533 1.28976 1.05443 1.07335 0.42009 0.23646 0.38390 1.13219 0.85950 0.93577 0.88706 1.17890 1.02200 1.28198 0.32124 0.18783 0.44015 1.15937 0.83084 0.83028 0.76564 0.98038 1.02174 1.02500 0.13195 0.15427 0.16420 1.15913 0.83110 0.81158 0.74592 0.94733 0.98259 1.16103 0.11017 0.11813 0.39796 1.17429 0.81418 0.73331 0.61043 0.87349 0.94014 0.83834 0.06825 0.20812 0.11613 1.17427 0.81418 0.73233 0.61322 0.91209 0.82881 0.91727 0.11365 0.08772 0.17430 1.17424 0.81421 0.72467 0.60924 0.88048 0.88762 0.91343 0.13132 0.10509 0.16659 1.17424 0.81421 0.72441 0.60929 0.87202 0.91796 0.89205 0.08805 0.16895 0.15242 1.17425 0.81426 0.72532 0.59531 0.90871 0.88604 0.88530 0.17861 0.13158 0.11076 1.17428 0.81408 0.73530 0.61257 0.84587 0.92029 0.89529 0.08633 0.18414 0.12699 1.17436 0.81400 0.74686 0.52993 0.74423 0.91167 0.92043 -0.03115 0.07880 0.09496 1.17420 0.81427 0.72673 0.68451 0.92170 0.89238 0.91847 0.19323 0.17575 0.21471 1.17441 0.81427 0.79542 0.13837 0.83683 0.85643 0.80960 0.10316 0.08778 0.14823 1.17426 0.81426 0.73595 0.62574 0.98499 0.76283 0.91042 0.18977 0.05319 0.12944 1.17436 0.81396 0.76343 0.30615 0.83585 0.92885 0.82150 -0.14494 -0.15833 0.18028 1.17421 0.81398 0.74629 0.53258 0.94651 0.92092 0.81237 0.16565 0.10030 0.26429 1.17420 0.81433 0.72797 0.66920 0.93685 0.90261 0.89623 0.24302 0.16946 0.15966 1.17426 0.81405 0.74677 0.52545 0.91449 0.94267 0.80955 0.02600 0.18293 0.26074 1.17437 0.81393 0.77607 0.26080 0.97417 0.78633 0.81219 -0.09002 -0.01608 0.18112 1.17437 0.81409 0.75385 0.51904 0.93781 0.92348 0.76389 0.09630 -0.00492 0.24314 1.17430 0.81409 0.74811 0.53477 0.93089 0.92365 0.79822 0.16495 0.07164 0.24454 1.17435 0.81416 0.74801 0.60164 0.80090 0.86964 0.94721 0.08189 0.04928 0.17842 1.17423 0.81422 0.72680 0.59357 0.89456 0.86453 0.92703 0.13005 0.07632 0.19873 1.17420 0.81438 0.72588 0.66942 0.89596 0.91069 0.92133 0.16256 0.20009 0.20644 0.52131 0.25970 0.52045 0.30278 0.51960 0.29655 0.52312 0.25875 0.51875 0.28517 0.51654 0.27478 0.51676 0.27550 0.51864 0.28370 0.52038 0.26204 0.51863 0.28602 0.51811 0.26385 0.51965 0.25370 0.51925 0.23856 0.51389 0.27576 0.50940 0.24621 0.51336 0.26637 0.51459 0.23126 0.51770 0.25415 0.51416 0.19731 0.52259 0.23590 0.51391 0.26977 0.51244 0.24630 0.51762 0.24409 0.52047 0.24876 0.51622 0.23156 0.51683 0.26221 0.52202 0.27825 0.51640 0.26686 0.51704 0.26639 0.51505 0.27470 0.51471 0.27106 0.51480 0.26000 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 O O O N N 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13238 0.85931 0.94354 0.92017 0.97806 1.17645 1.26523 0.20197 0.37589 0.47511 1.13249 0.85920 0.96870 0.86315 1.27921 1.03521 1.07561 0.43697 0.25325 0.39725 1.13233 0.85935 0.94382 0.91033 1.13393 0.99165 1.30422 0.32889 0.20383 0.46457 1.15938 0.83091 0.82690 0.75966 0.94625 0.96760 1.10146 0.10402 0.11361 0.28004 1.15916 0.83107 0.81530 0.74244 0.95351 0.98524 1.14535 0.10174 0.13526 0.38226 1.17436 0.81421 0.73292 0.62479 0.83711 0.93514 0.84924 0.06318 0.19849 0.13928 1.17434 0.81420 0.73159 0.63305 0.90805 0.80071 0.91866 0.12318 0.06557 0.19664 1.17430 0.81423 0.72435 0.62086 0.87627 0.87182 0.90958 0.12933 0.09334 0.17241 1.17429 0.81423 0.72407 0.62268 0.85960 0.91179 0.88816 0.07269 0.16502 0.15941 1.17431 0.81428 0.72418 0.61354 0.89054 0.87223 0.88991 0.15459 0.12122 0.14509 1.17434 0.81414 0.73490 0.62814 0.85587 0.89484 0.88404 0.11183 0.14526 0.12048 1.17452 0.81392 0.75184 0.54528 0.69356 0.90883 0.91812 -0.01915 0.07691 0.09666 1.17422 0.81430 0.72558 0.69490 0.91633 0.88545 0.91993 0.20033 0.16608 0.21895 1.17449 0.81429 0.79630 0.15831 0.83027 0.84205 0.80011 0.08792 0.06836 0.15682 1.17432 0.81423 0.73573 0.64128 0.98528 0.74819 0.89895 0.17660 0.04898 0.13476 1.17441 0.81399 0.76215 0.33975 0.82549 0.92236 0.81158 -0.13308 -0.17219 0.20963 1.17424 0.81402 0.74077 0.58145 0.94354 0.90558 0.81288 0.15445 0.08697 0.27755 1.17424 0.81437 0.72615 0.68257 0.93399 0.88807 0.88977 0.24500 0.16382 0.16535 1.17430 0.81410 0.74451 0.54558 0.89927 0.93011 0.81255 0.04097 0.17110 0.27928 1.17446 0.81395 0.77580 0.30671 0.96273 0.76617 0.80155 -0.11686 -0.04369 0.19999 1.17441 0.81411 0.75366 0.53084 0.92989 0.92179 0.75525 0.09173 -0.00372 0.24878 1.17432 0.81412 0.74747 0.55245 0.92335 0.91550 0.79601 0.15881 0.07005 0.25136 1.17443 0.81416 0.74744 0.61851 0.78241 0.83707 0.96029 0.08340 0.04690 0.18876 1.17427 0.81424 0.72449 0.61650 0.88619 0.84558 0.93404 0.12806 0.06208 0.21004 1.17425 0.81440 0.72406 0.68472 0.88628 0.89791 0.91903 0.16761 0.19507 0.21630 0.51787 0.27233 0.51074 0.31882 0.51047 0.31575 0.51751 0.25247 0.51379 0.29495 0.51218 0.28591 0.51224 0.28496 0.51373 0.29334 0.51558 0.27045 0.51301 0.29742 0.51492 0.28484 0.51223 0.26599 0.51358 0.24430 0.50926 0.27859 0.50452 0.25676 0.51018 0.26638 0.51215 0.23681 0.51570 0.26037 0.50660 0.17024 0.51864 0.24037 0.50912 0.27621 0.50857 0.24438 0.51120 0.25696 0.51658 0.26046 0.51204 0.23661 0.51359 0.27480 0.51434 0.28399 0.51206 0.27111 0.51219 0.27203 0.51037 0.27988 0.51026 0.27752 0.51082 0.26497 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 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.328113 -0.301047 -0.272913 -0.089828 -0.251331 -0.368716 -0.365971 -0.386470 -0.391959 -0.399893 -0.363824 0.039505 -0.716068 0.271086 -0.358312 0.445912 -0.491435 -0.683329 -0.411768 0.359186 -0.216743 -0.403440 -0.253358 -0.395495 -0.679635 0.209798 0.170436 0.173780 0.230020 0.191257 0.201913 0.202793 0.192938 0.213969 0.189564 0.200233 0.221781 0.242119 0.212146 0.238724 0.223435 0.251042 0.223923 0.323157 0.240991 0.214676 0.247049 0.231844 0.222961 0.251355 0.211609 0.201662 0.216833 0.215780 0.209743 0.212221 0.224207 0.00000 -8.89098791e-01 3.82626824e-01 4.54222318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2599 0.9725 1.1545 2.7177 -150.6740 -136.0380 -153.9437 5.0594 -1.6599 2.4087 -3.7888 10.8472 -7.0585 5.0594 -1.6599 2.4087 5.3901 15.0526 17.4574 42.4381 30.6840 20.1216 -3.0678 4.8677 10.3216 4.8594 -12227.6353 -5335.6756 -544.5045 371.4546 65.4620 116.7421 -19.9562 95.9753 -75.3639 -2929.8305 -2216.2163 -1013.6921 11.4452 34.7157 29.0019 0 -1115.036167 5.69E-9 6.731E-6 -2.8168712,8.0646606,-5.2477895,3.7615485,-1.2340713,1.7907738 C01 [X(C20H32N2O3)] -0.8890988 0.3826268 0.4542223 @ -0.000029038 -0.000017687 0.000001578 0.000001271 -0.000005074 -0.000005973 -0.000005486 -0.000016478 -0.000004179 0.000001184 -0.000000184 -0.000005023 -0.000000716 -0.000010002 -0.000005594 -0.000005129 0.000001996 -0.000003819 0.000000261 -0.000000899 -0.000003579 -0.000003739 0.000001245 0.000002003 0.000005327 0.000001198 -0.000000551 -0.000004236 0.000001546 -0.000010512 -0.000004367 0.000001480 0.000005079 0.000030093 0.000031096 -0.000009438 0.000005913 -0.000007330 -0.000002779 0.000018704 0.000013863 0.000015654 -0.000005967 0.000004391 0.000011874 -0.000003756 -0.000008234 0.000002766 0.000005030 -0.000003012 -0.000000144 -0.000000144 0.000002789 -0.000004760 0.000014735 -0.000005888 0.000010147 -0.000001374 0.000022954 0.000012676 -0.000008921 0.000004302 -0.000000362 -0.000001257 -0.000007057 0.000005056 0.000006479 0.000006320 0.000000154 -0.000001118 -0.000003301 -0.000002281 -0.000000570 -0.000000566 -0.000002035 -0.000000522 -0.000002877 -0.000002209 -0.000005178 -0.000001151 -0.000004007 -0.000001353 0.000001927 -0.000006077 0.000002169 0.000004181 -0.000000514 -0.000001077 0.000000559 -0.000008548 0.000002440 -0.000000876 -0.000002171 0.000001762 0.000002235 -0.000003817 0.000000032 0.000005097 -0.000005350 0.000001886 0.000001481 -0.000004661 -0.000003978 0.000003607 -0.000008188 0.000003023 -0.000005017 -0.000000635 0.000000372 0.000001763 -0.000007053 -0.000010529 -0.000001989 0.000004036 -0.000003935 -0.000001676 0.000000599 -0.000000115 0.000003517 -0.000001736 0.000003021 -0.000001287 0.000005131 0.000001357 -0.000001865 0.000003939 -0.000001737 -0.000001407 -0.000000243 0.000001986 0.000001961 0.000000722 -0.000000445 -0.000003354 0.000002488 0.000001716 -0.000003559 0.000006003 0.000005844 -0.000000514 0.000007748 0.000000533 -0.000000323 0.000008603 -0.000000905 -0.000002227 0.000007188 -0.000003308 -0.000001617 0.000005422 -0.000001600 -0.000008018 0.000001482 0.000002081 0.000002287 0.000000136 -0.000000560 0.000003926 0.000003268 -0.000005263 -0.000003090 -0.000001389 0.000000373 -0.000000683 -0.000003990 0.000000846 -0.000000080 -0.000000466 -0.000002117 0.000001601 -0.000001670 316.2255999999998 AuxInfo=1/0/N:25,18,13,24,15,10,8,9,21,19,22,6,7,23,17,11,12,16,20,14,4,5,2,3,1/E:(7,8)(12,13)/CRV:9.3,10.3,11.3,15.3,18.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3CC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s12;s1s2s5;s5;s5;s16;s15;s16;s3s17;s19;s20s21;s3;s23;s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;s15;s17;s19;s18;s18;s18;s21;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000040288 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H32N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:25,18,13,24,15,10,8,9,21,19,22,6,7,23,17,11,12,16,20,14,4,5,2,3,1/E:(7,8)(12,13)/CRV:9.3,10.3,11.3,15.3,18.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3CC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s12;s1s2s5;s5;s5;s16;s15;s16;s3s17;s19;s20s21;s3;s23;s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;s15;s17;s19;s18;s18;s18;s21;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27016.inp" -scrdir="/scratch/" chk=000040288-Freq.chk nprocshared=8 mem=31GB #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 000040288 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000279 0.000049 0.081520 0.022982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.905613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2221.0845502188 314 728 314 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C20H32N2O3 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 0 316.2255999999998 AuxInfo=1/0/N:25,18,13,24,15,10,8,9,21,19,22,6,7,23,17,11,12,16,20,14,4,5,2,3,1/E:(7,8)(12,13)/CRV:9.3,10.3,11.3,15.3,18.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3CC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s12;s1s2s5;s5;s5;s16;s15;s16;s3s17;s19;s20s21;s3;s23;s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;s15;s17;s19;s18;s18;s18;s21;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2429345 0.1072282 0.0771601 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= 115102 LenC2= 18532 LenP2D= 54854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.58D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 298 298 298 298 298 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.47673654849 -1114.46864069503 0.008095853453 -1114.82675258932 -0.358111894286 -1114.85254549576 -0.025792906441 -1115.00278070161 -0.150235205854 -1115.03380507375 -0.031024372134 -1115.03538451718 -0.001579443427 -1115.03572516801 -0.000340650837 -1115.03573480136 -0.000009633346 -1115.03611469511 -0.000379893747 -1115.03611456144 0.000000133662 -1115.03611546683 -0.000000905382 -1115.03611561211 -0.000000145287 -1115.03611568033 -0.000000068216 -1115.03611568494 -0.000000004612 -1115.03611568533 -0.000000000391 -1115.03611568538 -0.000000000049 -1115.03611568538 -0.000000000002 -1115.03611569 18 1.109381685678e+03 -7.039621212477e+03 2.594118860894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1238870396. IVT= 319376 IEndB= 319376 NGot= 4160749568 MDV= 2937506953 LenX= 2937506953 LenY= 2937407916 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= 49455 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 4160748680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1238567635. 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 4.17D+02 1.19D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.86D+02 3.14D+00. 171 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 5.40D-01 6.97D-02. 171 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 1.63D-04 1.16D-03. 83 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.87D-08 1.25D-05. 5 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 1.67D-12 7.82D-08. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 7.48D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 774 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.938 -3.573 279.760 -6.809 5.915 162.201 474.606 5.583 465.997 -17.304 21.629 273.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5156.400S Sun May 7 07:38:13 2017 -18.79514 -18.77863 -18.74466 -14.04812 -13.98603 -10.04259 -9.95488 -9.95378 -9.95178 -9.94230 -9.93604 -9.91800 -9.91535 -9.91037 -9.90218 -9.89608 -9.89297 -9.89164 -9.89025 -9.88869 -9.88866 -9.88842 -9.88654 -9.88590 -9.88391 -1.00355 -0.95466 -0.92075 -0.87178 -0.83852 -0.76646 -0.72587 -0.71302 -0.69782 -0.69434 -0.67495 -0.66733 -0.66295 -0.62008 -0.61668 -0.59060 -0.57641 -0.55908 -0.55504 -0.54189 -0.52341 -0.51850 -0.49653 -0.48757 -0.47769 -0.46549 -0.43996 -0.43573 -0.43192 -0.42681 -0.41449 -0.41424 -0.40513 -0.40009 -0.39611 -0.39306 -0.38453 -0.37705 -0.37457 -0.36617 -0.36599 -0.36520 -0.35824 -0.35349 -0.34660 -0.33923 -0.33785 -0.33268 -0.33014 -0.32472 -0.32305 -0.31496 -0.31273 -0.31049 -0.30680 -0.30202 -0.29847 -0.29338 -0.28702 -0.27855 -0.27598 -0.27143 -0.27089 -0.26774 -0.24679 -0.24246 -0.22306 -0.19664 -0.17986 -0.16217 -0.03819 -0.02054 0.00710 0.05119 0.06048 0.07627 0.08311 0.09156 0.09389 0.09726 0.09977 0.10232 0.10418 0.10744 0.11305 0.11803 0.12223 0.12383 0.12727 0.12788 0.12948 0.13166 0.13994 0.14269 0.14738 0.15439 0.15586 0.15697 0.15951 0.16165 0.16494 0.16847 0.17045 0.17521 0.17822 0.18383 0.18746 0.18902 0.19023 0.19493 0.19755 0.20132 0.20452 0.20590 0.20873 0.21492 0.21689 0.22118 0.22341 0.22638 0.22790 0.23381 0.23742 0.23876 0.24758 0.25193 0.25435 0.25561 0.26909 0.27628 0.27783 0.28015 0.28174 0.28585 0.28958 0.29355 0.29909 0.30555 0.30877 0.31564 0.31986 0.32095 0.32607 0.33114 0.33509 0.33746 0.34659 0.34869 0.35084 0.36459 0.36573 0.37099 0.37435 0.38131 0.38159 0.38822 0.39059 0.39327 0.39570 0.40697 0.41158 0.41541 0.42021 0.42223 0.42787 0.43965 0.44325 0.45291 0.45783 0.45927 0.47357 0.47414 0.48126 0.48312 0.49301 0.50075 0.50153 0.51149 0.52074 0.52954 0.53870 0.54629 0.55296 0.55730 0.58441 0.60113 0.61715 0.63270 0.65506 0.66304 0.67398 0.68395 0.71751 0.72835 0.73186 0.75200 0.76745 0.80994 0.82484 0.83563 0.83892 0.84172 0.85382 0.86870 0.87544 0.88454 0.88737 0.90748 0.91380 0.93097 0.93448 0.94867 0.95480 0.96148 0.96605 0.97405 0.98184 0.98650 0.99653 1.00511 1.01362 1.02381 1.02604 1.04616 1.04835 1.06656 1.07225 1.08565 1.09404 1.09661 1.10250 1.10775 1.11089 1.11841 1.12070 1.12864 1.12937 1.13863 1.15386 1.16169 1.16630 1.16875 1.17520 1.18528 1.19710 1.20139 1.20994 1.23484 1.24864 1.26353 1.31764 1.32848 1.33825 1.37252 1.39471 1.42370 1.44018 1.46650 1.51079 1.57178 1.58184 1.74264 1.78653 1.82505 22.30363 22.40039 22.47908 22.50305 22.51490 22.53119 22.56483 22.58537 22.58999 22.60017 22.60149 22.63663 22.64950 22.65243 22.65822 22.66473 22.67361 22.67809 22.72670 22.79491 31.53286 31.55235 41.54206 41.57265 41.58107 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 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.328129 -0.301060 -0.272925 -0.090024 -0.251340 -0.368655 -0.365743 -0.386618 -0.392079 -0.399743 -0.363622 0.039391 -0.715947 0.271031 -0.358154 0.445911 -0.491315 -0.683299 -0.411756 0.359169 -0.216782 -0.403445 -0.253346 -0.395433 -0.679621 0.209800 0.170460 0.173743 0.229989 0.191274 0.201940 0.202820 0.192933 0.213959 0.189533 0.200191 0.221760 0.242120 0.212112 0.238704 0.223398 0.250988 0.223892 0.323165 0.240972 0.214662 0.247001 0.231833 0.222962 0.251352 0.211590 0.201661 0.216816 0.215756 0.209732 0.212209 0.224205 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 O O O N N C C C C C C C C C C C C C C C C C C C C -0.328129 -0.301060 -0.272925 -0.090024 -0.251340 0.011605 0.037989 0.006595 0.003673 0.003749 0.058329 0.281511 -0.041732 0.271031 0.116726 0.445911 -0.168150 0.010198 -0.170784 0.359169 0.006179 -0.152092 0.159905 0.037139 -0.033474 0.00000 -9.18328576e-01 -3.40942989e-01 -4.29034668e-01 3.07937828e+02 -3.57250526e+00 2.79760246e+02 -6.80868656e+00 5.91543940e+00 1.62200752e+02 -15.1788 -9.3375 -0.0006 -0.0005 0.0003 2.4778 6.2269 14.5143 18.0401 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.3787 11.3432 17.2053 31.4960 48.0163 55.5840 56.4338 80.7718 87.7768 93.3937 105.6063 121.5577 125.6056 149.1631 185.7494 189.3995 201.7338 206.7050 220.7964 225.4651 236.8666 241.5924 246.9481 283.9535 291.1239 308.3937 339.5343 356.1613 361.5435 377.7796 392.4166 416.9533 433.9316 446.9150 449.8932 460.1792 482.0647 493.9263 564.1747 577.0642 593.4445 612.3462 633.4525 689.3299 695.4313 724.9273 757.8498 770.4409 777.9091 790.2186 800.6415 804.8555 844.7485 849.5048 855.9662 870.2805 873.5905 883.4680 900.4615 902.0745 906.0833 933.0517 955.4664 957.2534 961.3774 966.1146 982.3198 995.5967 1002.9068 1042.3939 1046.2878 1054.7124 1059.9742 1085.7107 1089.5663 1101.8624 1111.9727 1116.9152 1118.9263 1137.1471 1138.5553 1141.8035 1146.0944 1154.6240 1161.4089 1178.3058 1187.8536 1214.5582 1225.8482 1232.5663 1256.5365 1263.6763 1265.4258 1279.4210 1287.2414 1293.0234 1309.3555 1311.4131 1312.4437 1329.0255 1334.2018 1337.3438 1344.0770 1348.6553 1356.3320 1367.2352 1372.0670 1379.2033 1381.8430 1384.6420 1390.4209 1392.7091 1399.0935 1435.0916 1450.2204 1457.7307 1458.8845 1464.6839 1465.5154 1468.4923 1469.5203 1472.2682 1475.1916 1478.9939 1479.7204 1481.0918 1486.0745 1488.5390 1494.5844 1496.6932 1596.0946 1601.8327 1618.3890 2824.9990 2835.2626 2902.2482 2951.6267 2966.4319 2978.4525 2983.4917 2985.1300 2989.4733 2990.5212 3002.6454 3009.6825 3020.6022 3027.7387 3032.5761 3039.3949 3041.1257 3044.7057 3048.2613 3051.8674 3053.9366 3079.9819 3082.2011 3084.1268 3091.3150 3091.5706 3099.0980 3112.8629 3136.6318 3171.6780 3185.3696 3211.0730 2.9875 4.0495 4.2135 3.8353 4.6543 3.6695 4.1202 4.0300 2.1852 2.3838 3.3660 3.3779 3.6362 2.8301 2.5068 2.3437 1.7570 1.6563 1.2934 1.4039 2.1169 2.4976 3.0255 2.5163 4.6761 3.9720 3.4486 2.6128 3.9085 2.1266 2.9650 3.2568 3.4441 2.8208 2.6009 3.3506 2.6350 3.8728 2.3003 7.0868 3.4490 5.0753 4.7564 2.4773 5.5298 4.6887 3.7992 1.0915 1.4652 2.1066 1.4851 1.7613 1.5697 2.9633 2.7659 1.4276 1.4501 1.9785 2.1409 1.2143 1.9999 1.5272 1.3179 2.6627 1.3528 4.0892 5.9881 2.4237 3.6229 2.1052 2.1018 2.7670 1.6745 2.2034 1.5900 1.9151 2.4147 2.4729 1.7984 2.2314 1.4986 1.4480 1.5715 1.8538 2.4130 2.1957 1.4690 1.7245 2.7548 1.2636 1.2813 1.1961 1.8067 1.4113 1.1018 1.3659 1.3238 1.3140 1.3646 1.2826 1.4064 1.4323 1.4532 1.4487 1.3031 2.0115 1.3688 1.3343 1.7638 1.2208 1.3680 3.4669 1.3094 3.1899 1.0918 1.0826 1.0868 1.0947 1.0511 1.0771 1.0481 1.1606 1.0704 1.1677 1.0908 1.0412 1.2314 1.1637 1.3068 1.0952 6.7148 6.1685 9.9514 1.0714 1.0701 1.0684 1.0555 1.0626 1.0362 1.0614 1.0612 1.0357 1.0360 1.0603 1.1056 1.0889 1.0887 1.0949 1.0641 1.0891 1.1026 1.0889 1.1018 1.1034 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