Gaussian 09 GINC-KIMIK2069 CBGUSER 000100256 EM64L-G09RevD.01 25-Jul-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 352.26099999999974 0 1 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,15,16,19,20,17,18,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:56O1O1NNNNC3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s8;s1s7;s2s8;s11;s12s13;s9;s10s15;s3;s4;s5s17;s6s18;s13;s14;s21;s22s23;s5;s6;s25;s26;s15;s16;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s5;s6;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27594.inp" -scrdir="/scratch/" chk=000100256.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 000100256 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 11 12 9 17 31 10 18 32 19 25 45 20 26 46 8 9 11 10 12 15 16 13 14 14 21 22 16 29 30 19 33 34 20 35 36 37 38 39 40 23 41 24 42 24 43 44 27 47 48 28 49 50 51 52 53 54 55 56 1.2245 1.2246 1.4139 1.4284 1.0124 1.4138 1.4284 1.0124 1.4575 1.4563 1.0196 1.4576 1.4562 1.0196 1.3964 1.4 1.4772 1.4001 1.4772 1.3952 1.3951 1.4771 1.4771 1.3965 1.4001 1.4001 1.3935 1.0854 1.0854 1.5233 1.0974 1.0975 1.5233 1.0974 1.0976 1.0977 1.0976 1.0976 1.0976 1.3951 1.0867 1.3952 1.0866 1.3935 1.0861 1.0862 1.5192 1.0964 1.0963 1.5193 1.0964 1.0963 1.0952 1.0953 1.0948 1.0952 1.0948 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 17 10 10 18 19 19 25 20 20 26 8 8 9 7 7 10 3 3 7 4 4 8 1 1 7 2 2 8 11 11 14 12 12 13 9 9 16 10 10 15 3 3 3 19 19 33 4 4 4 20 20 35 5 5 5 17 17 37 6 6 6 18 18 39 13 13 23 14 14 24 21 21 24 22 22 23 5 5 5 27 27 47 6 6 6 28 28 49 25 25 25 51 51 52 26 26 26 54 54 55 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 31 31 18 32 32 25 45 45 26 46 46 9 11 11 10 12 12 7 15 15 8 16 16 7 13 13 8 14 14 14 21 21 13 22 22 16 29 29 15 30 30 19 33 34 33 34 34 20 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 23 41 41 24 42 42 24 43 43 23 44 44 27 47 48 47 48 48 28 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 122.7765 117.9645 119.2582 122.7747 117.9683 119.2563 110.912 109.8538 109.863 110.9146 109.8452 109.8654 119.9103 120.4856 119.6041 119.9221 120.4721 119.6059 123.154 116.8593 119.9867 123.1538 116.8651 119.9811 122.344 118.6156 119.0404 122.3386 118.6157 119.0457 120.4781 119.6095 119.9124 120.4781 119.6039 119.918 120.0989 123.2959 116.6051 120.1009 123.2986 116.6004 109.6256 110.4895 110.6136 108.8588 108.5584 108.6474 109.6275 110.4924 110.6164 108.862 108.5552 108.6396 110.376 110.3411 110.0004 109.5721 109.1447 107.3468 110.3792 110.3372 109.9937 109.5818 109.1399 107.3492 119.9867 121.4732 118.5401 119.9775 121.479 118.5435 120.0968 119.9513 119.9518 120.1086 119.9432 119.9482 111.1821 110.4191 110.1409 108.7459 108.4693 107.7923 111.1827 110.4228 110.1379 108.7419 108.4719 107.7923 111.153 111.2017 110.2228 108.2413 107.9623 107.9366 111.2025 110.2241 111.149 107.9379 108.2421 107.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 31 31 9 9 9 31 31 31 18 18 32 32 10 10 10 32 32 32 25 25 25 45 45 45 19 19 19 45 45 45 26 26 26 46 46 46 20 20 20 46 46 46 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 3 3 7 7 4 4 8 8 1 1 7 7 2 2 8 8 11 11 21 21 11 11 14 14 12 12 13 13 9 9 29 29 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 13 13 41 41 14 14 42 42 21 21 43 43 5 5 5 47 47 47 48 48 48 6 6 6 49 49 49 50 50 50 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 9 9 9 9 17 17 17 17 17 17 10 10 10 10 18 18 18 18 18 18 19 19 19 19 19 19 25 25 25 25 25 25 20 20 20 20 20 20 26 26 26 26 26 26 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 21 21 21 21 22 22 22 22 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 7 15 7 15 19 33 34 19 33 34 8 16 8 16 20 35 36 20 35 36 17 37 38 17 37 38 27 47 48 27 47 48 18 39 40 18 39 40 28 49 50 28 49 50 10 12 10 12 3 15 3 15 1 13 1 13 4 16 4 16 2 14 2 14 16 29 16 29 15 30 15 30 14 21 14 21 13 22 13 22 12 22 12 22 23 41 23 41 24 42 24 42 10 30 10 30 5 37 38 5 37 38 5 37 38 6 39 40 6 39 40 6 39 40 24 43 24 43 23 44 23 44 22 44 22 44 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 -179.9999 0.0091 0.3172 -179.6738 178.6757 -61.3509 58.9966 -1.6453 118.3281 -121.3245 179.9904 -0.0048 0.3042 -179.691 178.6814 -61.3382 59.0032 -1.6363 118.3441 -121.3145 -178.3675 60.3797 -57.8709 59.9853 -61.2675 -179.5181 179.9936 -59.2074 59.7283 -58.3646 62.4344 -178.6299 -178.3677 60.3678 -57.8793 59.9861 -61.2784 -179.5255 -179.9981 -59.2012 59.7349 -58.3637 62.4332 -178.6307 -0.0331 179.9555 179.9784 -0.033 -179.9671 0.0236 0.0215 -179.9877 -179.9111 0.0148 0.1003 -179.9737 -179.9761 0.019 0.0352 -179.9697 179.9831 0.037 -0.0283 -179.9744 179.9913 0.0784 0.0 -179.9129 -179.9999 0.0796 0.0047 -179.9157 179.9282 -0.0879 -0.0005 179.9834 -179.9709 0.0456 -0.0227 179.9937 0.0051 179.9886 -179.9788 0.0047 -179.9792 0.0206 0.0048 -179.9954 179.9788 -0.0125 -0.0049 -179.9962 -0.0142 179.9115 179.9044 -0.17 178.8361 -59.4551 57.8281 57.8716 179.5804 -63.1364 -60.2335 61.4753 178.7585 178.8318 -59.4558 57.8332 57.8606 179.573 -63.138 -60.2352 61.4772 178.7662 -0.0142 179.998 179.986 -0.0018 -0.0045 -179.9891 179.9871 0.0025 0.014 179.9986 -179.9981 -0.0135 -59.8593 60.8109 -179.5245 178.3623 -60.9676 58.697 61.39 -177.9398 -58.2752 60.8121 -179.5204 -59.8569 -60.9687 58.6987 178.3623 -177.9402 -58.2728 61.3908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 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= 25200 NPrTT= 127932 LenC2= 18461 LenP2D= 55145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.09D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00357 0.00455 0.00458 0.00511 0.00525 0.00930 0.00938 0.00948 0.01078 0.01316 0.01353 0.01366 0.01428 0.01457 0.01637 0.01740 0.01781 0.01822 0.01873 0.01893 0.01924 0.01995 0.02115 0.02119 0.02121 0.02138 0.02156 0.02160 0.02160 0.02163 0.02166 0.02218 0.02423 0.03099 0.04395 0.04421 0.04449 0.04511 0.04605 0.04629 0.05621 0.05622 0.05637 0.05642 0.05657 0.05668 0.05680 0.05683 0.05730 0.05759 0.06177 0.06482 0.09006 0.09012 0.09078 0.09116 0.09160 0.09205 0.11817 0.11841 0.12591 0.12611 0.12671 0.12676 0.12720 0.12740 0.14358 0.15871 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16021 0.16029 0.16208 0.21748 0.21878 0.21880 0.21895 0.21901 0.22000 0.22027 0.22073 0.22244 0.22519 0.22551 0.23096 0.23117 0.23331 0.24500 0.24862 0.25000 0.25000 0.25000 0.25001 0.25317 0.30053 0.30108 0.30436 0.30543 0.30817 0.31292 0.32379 0.33803 0.33931 0.33942 0.33949 0.33957 0.33963 0.33972 0.34018 0.34074 0.34078 0.34095 0.34140 0.34209 0.34220 0.34222 0.34264 0.34267 0.34472 0.34555 0.35129 0.35202 0.35239 0.35262 0.35344 0.35349 0.35736 0.37049 0.37271 0.37411 0.37439 0.39711 0.40289 0.41222 0.41671 0.41904 0.42032 0.43382 0.43727 0.44404 0.44538 0.45148 0.45287 0.45706 0.45797 0.46031 0.46054 0.46663 0.46892 0.50435 0.74288 0.81475 0.86592 0.93712 RFO step: Lambda=-3.88697362D-07. 1 2 0.00100095 0.00000084 0.00000066 0.00000009 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 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 2.46593 2.46592 2.59487 2.76832 1.98102 2.59489 2.76832 1.98102 2.78662 2.79908 1.94768 2.78662 2.79909 1.94768 2.73667 2.73095 2.76728 2.73089 2.76722 2.72387 2.72386 2.80041 2.80041 2.69345 2.68303 2.68303 2.61843 2.06716 2.06716 2.91255 2.09409 2.10363 2.91255 2.09409 2.10363 2.11525 2.09200 2.11525 2.09200 2.65756 2.06765 2.65756 2.06765 2.68621 2.07033 2.07033 2.90620 2.11488 2.09315 2.90619 2.11488 2.09315 2.08622 2.09245 2.08752 2.09245 2.08752 2.08622 2.18089 1.97285 2.12944 2.18090 1.97285 2.12943 2.00611 1.94816 1.93788 2.00611 1.94816 1.93788 2.09429 2.10529 2.08361 2.09435 2.10536 2.08347 2.10930 2.10611 2.06777 2.10921 2.10620 2.06777 2.13343 2.07918 2.07058 2.13335 2.07927 2.07057 2.10729 2.08761 2.08829 2.10728 2.08762 2.08829 2.12110 2.08078 2.08130 2.12108 2.08080 2.08131 1.91893 1.94535 1.93018 1.89215 1.90755 1.86845 1.91893 1.94533 1.93018 1.89214 1.90755 1.86846 1.91785 1.98444 1.88783 1.90623 1.90305 1.86227 1.91785 1.98444 1.88783 1.90623 1.90305 1.86227 2.09958 2.05769 2.12592 2.09958 2.05769 2.12592 2.09532 2.09504 2.09282 2.09532 2.09505 2.09282 1.93385 1.96408 1.88101 1.91056 1.91242 1.85981 1.93385 1.96408 1.88101 1.91056 1.91242 1.85982 1.92575 1.94083 1.93352 1.88689 1.89698 1.87826 1.94083 1.93352 1.92575 1.87826 1.88689 1.89698 3.13339 -0.00810 -0.01150 3.13020 -3.06967 -0.97100 1.10539 0.07549 2.17416 -2.03263 3.13347 -0.00796 -0.01128 3.13047 -3.06959 -0.97093 1.10546 0.07543 2.17409 -2.03271 -2.97601 1.16468 -0.90031 1.08020 -1.06230 -3.12729 -3.12514 -0.97964 1.06582 -0.89298 1.25252 -2.98521 -2.97598 1.16471 -0.90028 1.08022 -1.06228 -3.12727 -3.12513 -0.97963 1.06583 -0.89296 1.25255 -2.98518 -0.00478 3.13675 3.13677 -0.00489 -3.13792 0.00357 0.00372 -3.13798 -3.13776 0.00326 0.00379 -3.13837 -3.13781 0.00363 0.00385 -3.13790 -3.13780 0.00352 0.00372 -3.13814 3.14017 -0.00190 -0.00131 3.13980 3.14006 -0.00195 -0.00138 3.13980 3.14068 -0.00139 -0.00036 3.14076 3.14072 -0.00130 -0.00061 3.14055 -0.00094 3.14108 3.14114 -0.00003 -3.14116 0.00030 -0.00004 3.14142 -3.14121 0.00026 -0.00003 3.14144 0.00023 -3.14095 -3.14088 0.00112 -3.08415 -0.89615 1.13272 1.06845 -3.02674 -0.99787 -0.96244 1.22555 -3.02877 -3.08415 -0.89615 1.13271 1.06846 -3.02673 -0.99786 -0.96245 1.22555 -3.02877 0.00018 -3.14157 -3.14127 0.00016 0.00017 -3.14157 -3.14129 0.00015 -0.00025 3.14149 3.14150 0.00006 -1.00395 1.08972 -3.10550 3.10305 -1.08647 1.00150 1.06939 -3.12013 -1.03216 1.08972 -3.10550 -1.00394 -1.08647 1.00150 3.10305 -3.12013 -1.03216 1.06939 -0.00004 -0.00003 0.00009 -0.00009 -0.00003 0.00007 -0.00009 -0.00001 -0.00004 -0.00005 0.00001 -0.00004 -0.00005 0.00001 -0.00003 -0.00019 -0.00005 -0.00012 0.00001 -0.00009 -0.00008 -0.00001 -0.00001 0.00006 -0.00003 -0.00002 0.00011 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00004 0.00001 0.00004 0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00005 -0.00005 -0.00001 0.00006 -0.00005 0.00002 0.00002 -0.00005 0.00002 0.00002 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-0.00002 0.00009 0.00008 -0.00006 -0.00006 -0.00004 0.00001 0.00009 0.00008 -0.00007 -0.00007 0.00012 0.00004 -0.00002 -0.00006 -0.00001 -0.00007 0.00011 0.00004 -0.00003 -0.00007 0.00000 -0.00007 -0.00002 0.00020 -0.00018 -0.00002 0.00020 -0.00018 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00017 0.00004 -0.00001 -0.00003 -0.00020 0.00001 0.00017 0.00004 0.00000 -0.00003 -0.00020 0.00001 0.00007 0.00018 -0.00010 -0.00005 -0.00008 -0.00003 0.00018 -0.00010 0.00007 -0.00003 -0.00005 -0.00009 -0.00032 -0.00050 -0.00017 -0.00035 -0.00020 -0.00014 -0.00016 -0.00036 -0.00030 -0.00032 -0.00050 -0.00078 -0.00058 -0.00086 -0.00035 -0.00028 -0.00030 -0.00027 -0.00019 -0.00022 -0.00070 -0.00074 -0.00065 -0.00068 -0.00071 -0.00063 -0.00010 0.00001 0.00005 -0.00014 -0.00002 0.00001 -0.00072 -0.00075 -0.00067 -0.00069 -0.00072 -0.00064 -0.00011 0.00001 0.00004 -0.00015 -0.00004 0.00000 0.00022 0.00038 0.00034 0.00050 -0.00025 -0.00007 -0.00036 -0.00019 0.00036 -0.00018 0.00048 -0.00007 -0.00046 -0.00018 -0.00062 -0.00034 0.00053 -0.00079 0.00069 -0.00062 0.00006 0.00012 -0.00012 -0.00006 0.00027 0.00019 0.00000 -0.00008 -0.00035 -0.00053 0.00018 0.00000 -0.00049 -0.00078 0.00078 0.00049 -0.00048 -0.00019 -0.00031 -0.00002 0.00020 0.00014 0.00003 -0.00004 0.00029 0.00021 0.00000 -0.00007 0.00016 0.00024 0.00010 0.00018 -0.00035 -0.00026 -0.00038 -0.00036 -0.00027 -0.00039 -0.00029 -0.00020 -0.00033 -0.00033 -0.00025 -0.00037 -0.00037 -0.00028 -0.00040 -0.00029 -0.00020 -0.00033 -0.00003 -0.00002 0.00004 0.00005 0.00000 -0.00001 0.00008 0.00007 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00007 0.00009 -0.00019 -0.00008 -0.00006 -0.00007 0.00004 0.00006 0.00007 0.00009 -0.00004 -0.00008 -0.00006 -0.00019 0.00004 0.00006 -0.00007 2.46584 2.46583 2.59508 2.76810 1.98099 2.59507 2.76811 1.98100 2.78652 2.79895 1.94769 2.78652 2.79895 1.94769 2.73658 2.73063 2.76725 2.73064 2.76727 2.72367 2.72367 2.80036 2.80036 2.69353 2.68297 2.68297 2.61864 2.06713 2.06713 2.91257 2.09412 2.10365 2.91257 2.09412 2.10365 2.11533 2.09202 2.11533 2.09202 2.65760 2.06763 2.65760 2.06763 2.68619 2.07033 2.07033 2.90619 2.11491 2.09316 2.90619 2.11491 2.09316 2.08626 2.09246 2.08755 2.09246 2.08755 2.08626 2.18068 1.97281 2.12969 2.18068 1.97280 2.12970 2.00590 1.94820 1.93796 2.00591 1.94820 1.93796 2.09432 2.10530 2.08356 2.09430 2.10529 2.08360 2.10926 2.10605 2.06787 2.10928 2.10603 2.06787 2.13319 2.07934 2.07065 2.13321 2.07932 2.07065 2.10723 2.08766 2.08830 2.10724 2.08765 2.08830 2.12099 2.08103 2.08116 2.12100 2.08103 2.08116 1.91889 1.94533 1.93028 1.89222 1.90749 1.86839 1.91889 1.94534 1.93027 1.89222 1.90749 1.86839 1.91797 1.98449 1.88781 1.90616 1.90305 1.86220 1.91797 1.98449 1.88780 1.90616 1.90305 1.86220 2.09955 2.05789 2.12574 2.09955 2.05789 2.12574 2.09534 2.09508 2.09277 2.09534 2.09508 2.09277 1.93401 1.96413 1.88101 1.91053 1.91222 1.85983 1.93401 1.96413 1.88101 1.91053 1.91222 1.85983 1.92582 1.94101 1.93342 1.88685 1.89690 1.87824 1.94101 1.93342 1.92582 1.87823 1.88685 1.89690 3.13307 -0.00859 -0.01167 3.12986 -3.06987 -0.97114 1.10522 0.07513 2.17387 -2.03296 3.13297 -0.00874 -0.01186 3.12961 -3.06994 -0.97121 1.10516 0.07516 2.17390 -2.03292 -2.97671 1.16395 -0.90096 1.07952 -1.06301 -3.12792 -3.12524 -0.97963 1.06587 -0.89312 1.25250 -2.98519 -2.97669 1.16396 -0.90095 1.07953 -1.06300 -3.12791 -3.12523 -0.97962 1.06587 -0.89311 1.25251 -2.98518 -0.00456 3.13713 3.13711 -0.00439 -3.13817 0.00350 0.00335 -3.13817 -3.13739 0.00308 0.00427 -3.13844 -3.13826 0.00345 0.00324 -3.13824 -3.13728 0.00273 0.00441 -3.13877 3.14023 -0.00179 -0.00143 3.13974 3.14033 -0.00176 -0.00138 3.13972 3.14033 -0.00192 -0.00018 3.14076 3.14022 -0.00208 0.00017 3.14105 -0.00142 3.14089 3.14083 -0.00005 -3.14096 0.00043 -0.00002 3.14138 -3.14092 0.00048 -0.00003 3.14136 0.00038 -3.14072 -3.14079 0.00130 -3.08449 -0.89641 1.13233 1.06810 -3.02700 -0.99826 -0.96274 1.22535 -3.02910 -3.08449 -0.89640 1.13234 1.06810 -3.02700 -0.99826 -0.96274 1.22535 -3.02910 0.00016 -3.14159 -3.14123 0.00021 0.00017 -3.14158 -3.14121 0.00022 -0.00024 3.14152 3.14151 0.00008 -1.00398 1.08979 -3.10541 3.10286 -1.08655 1.00144 1.06932 -3.12009 -1.03211 1.08979 -3.10541 -1.00398 -1.08655 1.00144 3.10287 -3.12009 -1.03211 1.06932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000027 0.005155 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.404231e-07 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 11 12 9 17 31 10 18 32 19 25 45 20 26 46 8 9 11 10 12 15 16 13 14 14 21 22 16 29 30 19 33 34 20 35 36 37 38 39 40 23 41 24 42 24 43 44 27 47 48 28 49 50 51 52 53 54 55 56 1.3049 1.3049 1.3731 1.4649 1.0483 1.3732 1.4649 1.0483 1.4746 1.4812 1.0307 1.4746 1.4812 1.0307 1.4482 1.4452 1.4644 1.4451 1.4643 1.4414 1.4414 1.4819 1.4819 1.4253 1.4198 1.4198 1.3856 1.0939 1.0939 1.5413 1.1081 1.1132 1.5413 1.1081 1.1132 1.1193 1.107 1.1193 1.107 1.4063 1.0942 1.4063 1.0942 1.4215 1.0956 1.0956 1.5379 1.1191 1.1076 1.5379 1.1191 1.1076 1.104 1.1073 1.1047 1.1073 1.1047 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 17 10 10 18 19 19 25 20 20 26 8 8 9 7 7 10 3 3 7 4 4 8 1 1 7 2 2 8 11 11 14 12 12 13 9 9 16 10 10 15 3 3 3 19 19 33 4 4 4 20 20 35 5 5 5 17 17 37 6 6 6 18 18 39 13 13 23 14 14 24 21 21 24 22 22 23 5 5 5 27 27 47 6 6 6 28 28 49 25 25 25 51 51 52 26 26 26 54 54 55 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 31 31 18 32 32 25 45 45 26 46 46 9 11 11 10 12 12 7 15 15 8 16 16 7 13 13 8 14 14 14 21 21 13 22 22 16 29 29 15 30 30 19 33 34 33 34 34 20 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 23 41 41 24 42 42 24 43 43 23 44 44 27 47 48 47 48 48 28 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 124.9558 113.0357 122.0082 124.9565 113.036 122.0072 114.9417 111.6212 111.0322 114.9418 111.6214 111.0325 119.9939 120.6241 119.382 119.9976 120.6281 119.3742 120.8539 120.6715 118.4746 120.849 120.6765 118.4745 122.2364 119.1283 118.6353 122.2319 119.1332 118.6349 120.739 119.611 119.6499 120.738 119.6119 119.65 121.5301 119.22 119.2499 121.5288 119.2208 119.2505 109.9464 111.4602 110.5913 108.4119 109.2944 107.0545 109.9466 111.4594 110.5912 108.4119 109.2947 107.055 109.8848 113.7003 108.1647 109.2187 109.0369 106.7003 109.8849 113.7003 108.1647 109.219 109.0365 106.7002 120.2968 117.8969 121.8063 120.2968 117.8968 121.8064 120.0532 120.0372 119.9096 120.0532 120.0373 119.9095 110.8012 112.5336 107.774 109.467 109.5738 106.5595 110.8013 112.5336 107.7738 109.4671 109.5738 106.5596 110.3371 111.2015 110.7826 108.1109 108.6891 107.6165 111.2015 110.7826 110.3371 107.6164 108.1109 108.6891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 31 31 9 9 9 31 31 31 18 18 32 32 10 10 10 32 32 32 25 25 25 45 45 45 19 19 19 45 45 45 26 26 26 46 46 46 20 20 20 46 46 46 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 3 3 7 7 4 4 8 8 1 1 7 7 2 2 8 8 11 11 21 21 11 11 14 14 12 12 13 13 9 9 29 29 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 13 13 41 41 14 14 42 42 21 21 43 43 5 5 5 47 47 47 48 48 48 6 6 6 49 49 49 50 50 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 9 9 9 9 17 17 17 17 17 17 10 10 10 10 18 18 18 18 18 18 19 19 19 19 19 19 25 25 25 25 25 25 20 20 20 20 20 20 26 26 26 26 26 26 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 21 21 21 21 22 22 22 22 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 7 15 7 15 19 33 34 19 33 34 8 16 8 16 20 35 36 20 35 36 17 37 38 17 37 38 27 47 48 27 47 48 18 39 40 18 39 40 28 49 50 28 49 50 10 12 10 12 3 15 3 15 1 13 1 13 4 16 4 16 2 14 2 14 16 29 16 29 15 30 15 30 14 21 14 21 13 22 13 22 12 22 12 22 23 41 23 41 24 42 24 42 10 30 10 30 5 37 38 5 37 38 5 37 38 6 39 40 6 39 40 6 39 40 24 43 24 43 23 44 23 44 22 44 22 44 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 179.5299 -0.4639 -0.6587 179.3475 -175.8792 -55.6344 63.334 4.3255 124.5703 -116.4613 179.5345 -0.4563 -0.6465 179.3627 -175.8747 -55.6303 63.3381 4.3218 124.5661 -116.4655 -170.5127 66.7313 -51.5839 61.8909 -60.8651 -179.1804 -179.0572 -56.1293 61.0668 -51.1638 71.7642 -171.0397 -170.5108 66.7327 -51.5825 61.8921 -60.8644 -179.1796 -179.0567 -56.1285 61.0676 -51.1626 71.7656 -171.0384 -0.2737 179.7225 179.7238 -0.28 -179.7896 0.2043 0.2129 -179.7932 -179.7803 0.1869 0.2173 -179.8155 -179.783 0.208 0.2208 -179.7882 -179.7829 0.2016 0.2132 -179.8022 179.9187 -0.1089 -0.0752 179.8972 179.9121 -0.1115 -0.0789 179.8975 179.9477 -0.0797 -0.0205 179.9521 179.9498 -0.0744 -0.0352 179.9405 -0.0536 179.9707 179.9738 -0.0019 -179.9754 0.0171 -0.0025 179.99 -179.9778 0.015 -0.0018 179.991 0.0131 -179.9634 -179.9593 0.0643 -176.7085 -51.3457 64.8998 61.2178 -173.4193 -57.1738 -55.144 70.2189 -173.5357 -176.709 -51.3459 64.8995 61.2183 -173.4186 -57.1733 -55.1442 70.2189 -173.5358 0.0106 -179.9985 -179.9816 0.0093 0.0099 -179.9987 -179.9826 0.0088 -0.0143 179.9943 179.9948 0.0033 -57.522 62.4361 -177.932 177.7918 -62.2501 57.3817 61.2714 -178.7704 -59.1386 62.4365 -177.9319 -57.5217 -62.2499 57.3818 177.7919 -178.7703 -59.1387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.26099999999974 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0.46485 -0.01364 1.27436 -0.37962 1.27124 -0.05351 -0.05063 -0.19055 -0.09102 0.06636 -0.21301 0.49275 0.33560 -0.26935 -0.23968 -0.22844 0.00300 0.08247 -0.01180 0.05948 -0.00356 -0.10718 0.02136 -0.00424 -0.02147 -0.24845 -0.19131 0.10694 -0.11417 0.03861 0.13428 -0.03255 -0.17937 -0.14449 0.00115 0.01260 0.01430 -0.00440 0.00304 -0.04932 0.05894 -0.03284 0.04608 0.04456 -0.00479 -0.00571 -0.01081 -0.06937 0.07564 -0.05765 0.04323 0.00233 -0.01637 -0.00138 0.00138 -0.00083 0.00065 0.00034 -0.00224 0.00384 0.00402 0.00212 0.00312 -0.00014 -0.00132 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 0.0007 -2.1938 0.0041 2.1938 -143.5278 -152.1043 -169.7278 -0.0003 -10.8109 0.0092 11.5922 3.0157 -14.6078 -0.0003 -10.8109 0.0092 0.0511 189.3881 -0.0077 0.0085 -32.7676 0.0485 0.0009 12.7423 0.0340 48.6643 -15152.6827 -7614.6425 -233.2555 -0.0943 -204.7320 0.0630 0.1845 12.7221 -0.0251 -4165.8940 -2808.4227 -1495.2263 0.0346 -181.0402 -0.0004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.26099999999974 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,15,16,19,20,17,18,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:56O1O1NNNNC3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s8;s1s7;s2s8;s11;s12s13;s9;s10s15;s3;s4;s5s17;s6s18;s13;s14;s21;s22s23;s5;s6;s25;s26;s15;s16;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s5;s6;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1718733 0.0779299 0.0538094 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= 303 304 305 305 306 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 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= 25200 NPrTT= 127932 LenC2= 18308 LenP2D= 54556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.15D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 301 301 301 302 303 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1222.48153921087 -1222.65341743011 -0.171878219234 -1222.80148623974 -0.148068809633 -1220.37467414071 2.426812099032 -1222.67944214363 -2.304768002921 -1222.96188064643 -0.282438502799 -1222.97375901220 -0.011878365776 -1222.97477999116 -0.001020978957 -1222.97670272248 -0.001922731323 -1222.97687680485 -0.000174082363 -1222.97687898426 -0.000002179409 -1222.97707256367 -0.000193579420 -1222.97708916576 -0.000016602081 -1222.97707439822 0.000014767537 -1222.97709014804 -0.000015749823 -1222.97709116571 -0.000001017665 -1222.97709117827 -0.000000012566 -1222.97709117882 -0.000000000550 -1222.97709117882 0.000000000006 -1222.97709117885 -0.000000000038 -1222.97709118 20 1.218915343750e+03 -7.752045159860e+03 2.858660878497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.71847638e-04 -8.63091219e-01 1.62402982e-03 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.091063789 0.000084034 0.000015136 -0.090915525 0.000093303 -0.000003621 -0.033039718 0.011007911 -0.001450456 0.033000229 0.011038438 0.001447615 -0.003597419 -0.000847506 0.012632682 0.003690809 -0.000860847 -0.012596349 0.017150853 0.024487270 0.000021360 -0.017179534 0.024555839 0.000096090 0.062056144 -0.007581685 0.000151890 -0.061982687 -0.007459460 -0.000156906 -0.071132434 -0.005871279 -0.000013231 0.070979307 -0.005920444 -0.000182201 0.006481366 -0.005331365 -0.000019389 -0.006495887 -0.005388488 0.000131071 -0.027300742 -0.021114212 -0.000092097 0.027354613 -0.021170459 0.000088934 0.006769827 -0.005772233 0.002459255 -0.006792585 -0.005868220 -0.002432909 -0.006635442 -0.001848448 0.001501912 0.006607983 -0.001873652 -0.001632864 0.009617443 0.008826366 -0.000014833 -0.009491292 0.008892318 0.000009661 0.011391258 0.005928169 -0.000035508 -0.011465858 0.005972485 0.000028319 0.008257925 -0.008972108 0.002091492 -0.008341965 -0.009012990 -0.002093822 0.004157378 -0.002813867 0.001494966 -0.004136979 -0.002710061 -0.001572562 0.006418687 -0.001215972 0.000085264 -0.006438053 -0.001243950 -0.000085764 -0.000050175 0.014957650 -0.000352357 0.000057667 0.014965812 0.000319399 0.000324655 -0.008004577 0.004646322 -0.002768679 -0.008453806 -0.006282317 -0.000338245 -0.007978203 -0.004624347 0.002762828 -0.008438082 0.006263048 0.000296750 0.012048900 -0.009868411 0.002787767 0.001644443 0.005452614 -0.000300205 0.012085721 0.009925208 -0.002775884 0.001626194 -0.005409316 0.004865339 -0.006026454 0.000003311 -0.004928734 -0.006023326 -0.000004723 0.003569775 0.005429080 0.000003402 -0.003553723 0.005405058 -0.000001517 -0.003203169 -0.008576791 -0.005981775 0.003194298 -0.008575009 0.005964485 0.007481146 0.010377348 -0.009443258 -0.001621321 0.005083034 0.005016232 -0.007482458 0.010379531 0.009446238 0.001608298 0.005077351 -0.005015930 -0.002491266 -0.002807919 0.004377873 -0.001065204 -0.004837308 -0.005750344 0.007117966 0.000157963 -0.000813049 0.001086233 -0.004881786 0.005823429 -0.007115075 0.000164190 0.000811935 0.002489927 -0.002807902 -0.004379287 0.091063789 0.016508122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.01652214592 -1223.01657148733 -0.000049341409 -1223.01656815447 0.000003332859 -1223.01657164042 -0.000003485946 -1223.01657177756 -0.000000137141 -1223.01657187147 -0.000000093909 -1223.01657187781 -0.000000006341 -1223.01657187904 -0.000000001231 -1223.01657187913 -0.000000000095 -1223.01657187911 0.000000000022 -1223.01657188 10 1.216900282644e+03 -7.687952031133e+03 2.827920809976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 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 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-14.013771 -13.984917 -13.984911 -9.971768 -9.971749 -9.960002 -9.959973 -9.937750 -9.937736 -9.928138 -9.928129 -9.922345 -9.922155 -9.922151 -9.921954 -9.916984 -9.916760 -9.914752 -9.914476 -9.909799 -9.909514 -9.903972 -9.903950 -9.887263 -9.887260 -0.927880 -0.925457 -0.865537 -0.860966 -0.826084 -0.825245 -0.785904 -0.769606 -0.721619 -0.710039 -0.695685 -0.682118 -0.680493 -0.669767 -0.647687 -0.626679 -0.609378 -0.585692 -0.581407 -0.561833 -0.551309 -0.550485 -0.548949 -0.536336 -0.516318 -0.486651 -0.483971 -0.470828 -0.457606 -0.441029 -0.439980 -0.433857 -0.433048 -0.418566 -0.415595 -0.412355 -0.409201 -0.406884 -0.397298 -0.393202 -0.388003 -0.384926 -0.381204 -0.375389 -0.375138 -0.366824 -0.358506 -0.350194 -0.350072 -0.343281 -0.340513 -0.334108 -0.329906 -0.329235 -0.326502 -0.318004 -0.316105 -0.311814 -0.311084 -0.309537 -0.304481 -0.303992 -0.299995 -0.296028 -0.283717 -0.236600 -0.231830 -0.224926 -0.218715 -0.203784 -0.196385 -0.174469 -0.173468 -0.159620 -0.117529 -0.068339 -0.044807 -0.018951 0.020531 0.029430 0.058585 0.059038 0.079356 0.082537 0.088915 0.091530 0.095596 0.098167 0.101478 0.108968 0.111566 0.116727 0.120060 0.120629 0.128460 0.131695 0.135747 0.136144 0.144907 0.147436 0.157836 0.159910 0.161496 0.163603 0.165897 0.167967 0.170920 0.174198 0.174688 0.177848 0.178047 0.185963 0.186555 0.190024 0.191095 0.197232 0.200911 0.206432 0.213121 0.213253 0.215660 0.218747 0.222539 0.224326 0.225737 0.237467 0.246500 0.247185 0.250138 0.259226 0.267229 0.269982 0.271512 0.272077 0.275759 0.276327 0.282111 0.288155 0.289355 0.293216 0.298842 0.301605 0.303180 0.303645 0.309326 0.310626 0.312244 0.313029 0.319223 0.329460 0.337000 0.340834 0.346561 0.349243 0.354898 0.356642 0.361601 0.363358 0.365037 0.368571 0.369154 0.376419 0.378972 0.380753 0.383649 0.392930 0.400810 0.404537 0.410726 0.413810 0.420589 0.424672 0.430807 0.432751 0.441223 0.441240 0.455006 0.465256 0.473182 0.474727 0.489796 0.496070 0.499318 0.502935 0.512423 0.512851 0.516698 0.521837 0.528103 0.541189 0.548333 0.566274 0.573672 0.579725 0.599372 0.612893 0.622058 0.626864 0.637570 0.639927 0.646525 0.647907 0.652647 0.680984 0.691218 0.697807 0.697914 0.707381 0.746617 0.756208 0.762274 0.776871 0.784066 0.796254 0.827986 0.845613 0.852382 0.852914 0.860752 0.865971 0.876566 0.895319 0.909981 0.917765 0.931834 0.934830 0.935804 0.945916 0.956343 0.962517 0.967055 0.976522 0.976818 0.990046 0.997979 1.000630 1.009191 1.026457 1.029214 1.043388 1.046260 1.048200 1.067797 1.070761 1.072233 1.074672 1.082197 1.086765 1.093605 1.103279 1.116146 1.124249 1.129172 1.138300 1.139018 1.147725 1.152616 1.159955 1.174261 1.207190 1.207951 1.236638 1.246245 1.262083 1.269204 1.273067 1.288012 1.307258 1.325478 1.327411 1.383277 1.398938 1.470161 1.473735 1.501013 1.536157 1.550091 1.608760 1.693796 1.763932 22.250469 22.452303 22.505497 22.508451 22.518760 22.554030 22.555413 22.579915 22.581300 22.602420 22.616112 22.619836 22.638299 22.640272 22.658886 22.667483 22.713300 22.738234 22.743980 22.764915 22.795330 22.815923 31.498844 31.499694 31.535616 31.575624 41.560723 41.592063 29.117455 29.117729 22.044515 22.044676 22.049218 22.049218 15.953365 15.955538 15.953294 15.956265 15.958070 15.958106 15.958321 15.958352 15.953249 15.959929 15.959929 15.953583 15.952352 15.952305 15.951828 15.952006 15.955478 15.955806 15.952644 15.955101 15.957127 15.957127 2.459916 2.514671 1.879155 1.901582 1.754353 1.771438 1.579096 1.572065 1.611144 1.551676 1.496585 1.693154 1.613052 1.571480 1.587378 1.742165 1.668368 1.512076 1.511597 1.455306 1.475866 1.355688 1.396507 1.558702 1.488783 1.587176 1.162157 1.538101 1.391059 1.106837 1.087158 1.351767 1.496623 1.412073 1.369650 1.235084 1.162441 1.155586 1.361914 1.285398 1.181825 1.284962 1.075091 1.551637 1.242671 1.589755 1.965194 1.233442 1.403968 1.233818 1.411445 1.665926 1.438272 1.323897 1.100983 1.211131 1.162389 1.484933 1.509811 1.583081 1.111424 1.142781 1.226409 1.635465 1.324071 1.381431 1.581556 1.295694 1.425407 2.401923 2.413837 1.616513 1.636009 1.735971 1.802025 1.614462 1.453366 1.667699 1.695511 1.950305 1.259365 1.241063 1.249602 1.177326 1.151765 1.059612 1.147864 1.396231 1.824737 1.275510 1.288127 1.254196 1.380483 1.234620 1.322167 1.150641 1.115135 1.386340 1.561889 1.404800 1.402004 1.077551 1.784284 1.361651 1.242786 1.240536 1.231620 1.373176 1.151802 1.338341 1.259491 1.260997 1.311490 1.340810 1.769244 1.541416 1.393423 1.069892 1.319826 1.716064 1.605684 1.634726 1.672453 1.667161 1.643785 1.673141 1.177145 1.127701 1.559966 1.444599 1.218536 1.236700 1.075021 1.200526 2.026333 1.323039 2.003687 1.734726 1.282998 1.599649 1.806855 1.840951 1.686398 1.475655 1.583259 1.862711 1.441733 1.385753 1.643603 1.854842 1.621994 1.825803 2.187879 2.317513 1.740570 1.806698 1.400111 1.584371 1.750343 2.043068 1.748393 2.051705 1.765173 2.066562 2.354410 1.601951 1.571628 1.922205 2.088101 1.504321 2.557984 2.001412 2.275090 2.674361 1.548159 2.618530 1.635006 2.564276 2.166886 2.580092 2.508218 2.230765 1.671451 2.405167 2.317287 2.781201 1.682898 2.240082 1.910736 2.262789 2.406206 1.680532 2.426140 2.162183 2.795204 2.010519 1.946428 2.867597 2.133301 2.524398 2.558719 1.971461 2.289651 1.998450 3.016807 2.679487 2.365522 2.710240 2.473724 2.530127 2.521746 2.450039 2.359239 2.568317 2.526643 2.426342 2.664007 2.443974 3.007172 2.857580 2.651346 2.824528 2.836542 2.827587 2.896460 2.927123 2.825481 2.877296 2.969082 2.930736 2.787720 2.821569 2.747392 2.654872 2.742605 2.628348 2.898410 2.631382 2.668297 2.631094 2.652769 2.701480 2.575753 2.820885 2.590268 2.615435 2.679778 2.815188 2.675931 2.727502 2.698802 2.669005 2.589414 2.693855 2.731996 2.992135 2.848920 2.766645 2.652941 3.032926 2.871780 2.847985 2.970086 2.969494 3.083868 2.800156 2.923799 2.802267 2.808955 3.018158 2.887346 3.038822 3.958608 2.991333 2.976918 3.607997 3.435871 3.875775 5.186435 5.289064 57.416331 57.408507 57.405911 57.405384 57.411263 57.411607 57.411408 57.402490 57.404867 57.412134 57.381683 57.384048 57.381230 57.383903 57.401000 57.414828 57.403280 57.399185 57.394771 57.396732 57.385258 57.379472 80.073653 80.073449 80.071959 80.069221 105.844789 105.839984 1.216900282644D+03 PT11828.200S 2017-07-26T00:30:33.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85932 0.96110 0.85558 1.08149 1.34401 1.00111 0.19616 0.44689 0.37484 1.13237 0.85932 0.96110 0.85563 1.08143 1.34401 1.00111 0.19621 0.44692 0.37488 1.15906 0.83117 0.81498 0.73969 0.95377 0.99772 1.17939 0.13971 0.13576 0.46657 1.15906 0.83117 0.81499 0.73961 0.95382 0.99776 1.17940 0.13966 0.13572 0.46653 1.15936 0.83095 0.83914 0.75533 0.93000 0.98327 1.14277 0.08919 0.19257 0.32570 1.15936 0.83095 0.83915 0.75533 0.93001 0.98325 1.14278 0.08913 0.19258 0.32573 1.17416 0.81366 0.74128 0.47140 0.92814 0.91053 0.83631 -0.21958 -0.02393 0.24370 1.17416 0.81366 0.74127 0.47148 0.92812 0.91051 0.83630 -0.21954 -0.02390 0.24369 1.17432 0.81381 0.76393 0.30403 0.84611 0.96079 0.79584 -0.02308 -0.10658 0.18150 1.17432 0.81381 0.76394 0.30385 0.84616 0.96080 0.79586 -0.02309 -0.10655 0.18147 1.17443 0.81357 0.78343 0.33448 0.87243 0.95014 0.72064 0.08947 0.25631 0.17434 1.17443 0.81357 0.78342 0.33462 0.87239 0.95013 0.72061 0.08945 0.25633 0.17437 1.17429 0.81365 0.75456 0.45423 0.93382 0.92649 0.77961 -0.28174 -0.04816 0.22253 1.17429 0.81365 0.75457 0.45420 0.93384 0.92649 0.77960 -0.28175 -0.04811 0.22253 1.17428 0.81392 0.74723 0.56953 0.93919 0.94122 0.77360 0.06832 0.13483 0.26003 1.17428 0.81392 0.74723 0.56947 0.93921 0.94126 0.77362 0.06829 0.13481 0.26004 1.17422 0.81420 0.73289 0.61196 0.87665 0.84099 0.95818 0.06768 0.09999 0.19915 1.17422 0.81420 0.73288 0.61198 0.87665 0.84102 0.95816 0.06768 0.09998 0.19916 1.17426 0.81416 0.72913 0.64104 0.86591 0.84231 0.95410 0.06801 0.10725 0.25198 1.17426 0.81416 0.72913 0.64105 0.86591 0.84230 0.95411 0.06803 0.10727 0.25197 1.17434 0.81394 0.75496 0.54440 0.97079 0.92235 0.73748 0.22004 0.03879 0.21876 1.17434 0.81394 0.75496 0.54439 0.97083 0.92234 0.73749 0.22005 0.03883 0.21876 1.17438 0.81408 0.75658 0.52101 0.93075 0.94679 0.74641 -0.01369 0.11906 0.23994 1.17438 0.81408 0.75658 0.52104 0.93075 0.94676 0.74638 -0.01375 0.11905 0.23995 1.17427 0.81430 0.73433 0.58844 0.79838 0.90961 0.94902 0.03467 0.10377 0.23283 1.17427 0.81430 0.73432 0.58847 0.79840 0.90958 0.94902 0.03464 0.10381 0.23283 1.17421 0.81431 0.72654 0.67158 0.91364 0.88483 0.92893 0.20650 0.15094 0.22373 1.17421 0.81431 0.72655 0.67159 0.91363 0.88481 0.92896 0.20652 0.15096 0.22372 0.52074 0.21764 0.52076 0.21760 0.48052 0.14516 0.48051 0.14514 0.51713 0.24524 0.52090 0.28341 0.51711 0.24525 0.52088 0.28347 0.52069 0.27943 0.51873 0.25453 0.52073 0.27934 0.51870 0.25458 0.51510 0.19554 0.51514 0.19543 0.52044 0.24075 0.52042 0.24081 0.51359 0.24814 0.51358 0.24816 0.52298 0.29248 0.52057 0.26187 0.52298 0.29250 0.52057 0.26187 0.51234 0.25265 0.51541 0.28156 0.51415 0.27225 0.51546 0.28145 0.51414 0.27225 0.51234 0.25265 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 O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 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0.31224 0.31303 0.31922 0.32946 0.33700 0.34083 0.34656 0.34924 0.35490 0.35664 0.36160 0.36336 0.36504 0.36857 0.36915 0.37642 0.37897 0.38075 0.38365 0.39293 0.40081 0.40454 0.41073 0.41381 0.42059 0.42467 0.43081 0.43275 0.44122 0.44124 0.45501 0.46526 0.47318 0.47473 0.48980 0.49607 0.49932 0.50294 0.51242 0.51285 0.51670 0.52184 0.52810 0.54119 0.54833 0.56627 0.57367 0.57972 0.59937 0.61289 0.62206 0.62686 0.63757 0.63993 0.64652 0.64791 0.65265 0.68098 0.69122 0.69781 0.69791 0.70738 0.74662 0.75621 0.76227 0.77687 0.78407 0.79625 0.82799 0.84561 0.85238 0.85291 0.86075 0.86597 0.87657 0.89532 0.90998 0.91776 0.93183 0.93483 0.93580 0.94592 0.95634 0.96252 0.96705 0.97652 0.97682 0.99005 0.99798 1.00063 1.00919 1.02646 1.02921 1.04339 1.04626 1.04820 1.06780 1.07076 1.07223 1.07467 1.08220 1.08677 1.09361 1.10328 1.11615 1.12425 1.12917 1.13830 1.13902 1.14772 1.15262 1.15995 1.17426 1.20719 1.20795 1.23664 1.24625 1.26208 1.26920 1.27307 1.28801 1.30726 1.32548 1.32741 1.38328 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197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85925 0.96112 0.89195 1.02734 1.32111 1.03034 0.23079 0.46343 0.41199 1.13248 0.85925 0.96110 0.89196 1.02734 1.32111 1.03038 0.23077 0.46344 0.41203 1.15913 0.83109 0.81953 0.75691 0.96174 1.01195 1.13611 0.10477 0.18162 0.44466 1.15913 0.83109 0.81954 0.75692 0.96173 1.01201 1.13605 0.10474 0.18166 0.44467 1.15936 0.83102 0.83433 0.75723 0.93211 1.01726 1.09308 0.12342 0.25593 0.28124 1.15936 0.83102 0.83433 0.75723 0.93213 1.01731 1.09302 0.12344 0.25599 0.28117 1.17422 0.81377 0.73590 0.51912 0.90374 0.89546 0.83709 -0.20708 -0.04847 0.25615 1.17422 0.81377 0.73591 0.51912 0.90375 0.89548 0.83709 -0.20691 -0.04843 0.25615 1.17437 0.81386 0.76271 0.35403 0.85513 0.94238 0.77711 -0.03249 -0.08920 0.18335 1.17437 0.81386 0.76271 0.35401 0.85514 0.94239 0.77711 -0.03251 -0.08924 0.18335 1.17450 0.81365 0.77641 0.38314 0.84412 0.94012 0.72048 0.06361 0.25320 0.19447 1.17450 0.81365 0.77641 0.38311 0.84412 0.94013 0.72050 0.06360 0.25311 0.19446 1.17434 0.81371 0.75184 0.48436 0.91818 0.91823 0.77586 -0.30063 -0.04982 0.22563 1.17434 0.81371 0.75184 0.48435 0.91818 0.91823 0.77586 -0.30066 -0.04984 0.22562 1.17433 0.81397 0.74886 0.56922 0.93333 0.92572 0.76811 0.05373 0.12514 0.25798 1.17433 0.81397 0.74886 0.56922 0.93332 0.92573 0.76811 0.05375 0.12514 0.25797 1.17430 0.81422 0.73212 0.62989 0.85607 0.83215 0.95137 0.06935 0.11187 0.20039 1.17430 0.81422 0.73212 0.62989 0.85606 0.83217 0.95137 0.06935 0.11189 0.20039 1.17432 0.81423 0.72846 0.64841 0.84377 0.84078 0.94861 0.05522 0.10744 0.24794 1.17432 0.81423 0.72847 0.64840 0.84376 0.84078 0.94861 0.05521 0.10744 0.24794 1.17438 0.81397 0.75485 0.56000 0.96549 0.91262 0.73297 0.21349 0.04569 0.22256 1.17438 0.81397 0.75485 0.56000 0.96549 0.91263 0.73298 0.21349 0.04569 0.22257 1.17442 0.81412 0.75573 0.53698 0.91806 0.93955 0.74364 -0.01177 0.11720 0.24502 1.17442 0.81412 0.75573 0.53698 0.91806 0.93955 0.74364 -0.01174 0.11718 0.24502 1.17435 0.81434 0.73321 0.60386 0.78606 0.89981 0.93582 0.04305 0.10841 0.22510 1.17435 0.81434 0.73321 0.60386 0.78608 0.89981 0.93581 0.04306 0.10842 0.22509 1.17425 0.81435 0.72514 0.68511 0.91000 0.87827 0.91903 0.21030 0.15443 0.21798 1.17425 0.81435 0.72514 0.68511 0.91000 0.87828 0.91903 0.21029 0.15445 0.21798 0.51679 0.23275 0.51679 0.23276 0.45621 0.15968 0.45620 0.15965 0.51181 0.25152 0.51302 0.28502 0.51181 0.25154 0.51302 0.28501 0.51164 0.28918 0.51421 0.26078 0.51164 0.28917 0.51421 0.26079 0.51063 0.19848 0.51063 0.19848 0.51588 0.25161 0.51588 0.25161 0.50650 0.25026 0.50650 0.25026 0.51340 0.30351 0.51605 0.26918 0.51340 0.30351 0.51605 0.26918 0.50880 0.25895 0.51044 0.28668 0.50970 0.27526 0.51044 0.28668 0.50970 0.27526 0.50880 0.25895 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 O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.329808 -0.329876 -0.407511 -0.407540 -0.284997 -0.285000 0.120094 0.119859 0.258760 0.258813 -0.163698 -0.163591 0.288300 0.288363 -0.370384 -0.370405 -0.371750 -0.371758 -0.409169 -0.409154 -0.396022 -0.396033 -0.232943 -0.232945 -0.324015 -0.324014 -0.688862 -0.688864 0.250452 0.250450 0.384112 0.384146 0.236668 0.201965 0.236648 0.201967 0.199173 0.225014 0.199184 0.225003 0.290892 0.290887 0.232514 0.232514 0.243242 0.243242 0.183097 0.214773 0.183096 0.214770 0.232249 0.202882 0.215040 0.202882 0.215039 0.232248 0.00000 1.28380992e-04 -1.40444642e+00 -3.67866806e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -3.5697 -0.0009 3.5697 -138.8711 -153.0550 -169.5697 -0.0052 -8.6077 -0.0011 14.9609 0.7769 -15.7378 -0.0052 -8.6077 -0.0011 0.0185 188.4117 -0.0624 0.0012 -61.4834 -0.0327 -0.0014 10.2530 -0.0268 39.5179 -15689.0857 -7398.6685 -241.2495 0.1399 -109.3273 0.1631 -0.0866 60.6897 -0.0868 -4220.7723 -2926.8104 -1445.4247 -0.0211 -131.2399 0.0978 0 -1223.0165719 8.067E-9 5.533E-5 11.123032,0.5776219,-11.7006539,-0.003846,-6.399633,-0.0007865 C01 [X(C22H28N4O2)] 0.0001284 -1.4044464 -0.0003679 @ -0.000041219 -0.000081720 -0.000015032 0.000033113 -0.000027601 0.000017767 0.000205729 0.000010496 -0.000009929 -0.000193926 -0.000049845 0.000004615 0.000034680 0.000040980 0.000028126 -0.000035351 0.000039959 -0.000028637 0.000084648 -0.000130977 -0.000029177 -0.000076836 -0.000123214 0.000038960 -0.000243836 0.000054809 0.000029657 0.000221318 0.000040200 -0.000030578 0.000021071 0.000058394 0.000092087 0.000002121 0.000066948 -0.000128658 0.000060387 0.000015811 -0.000046947 -0.000069607 0.000015984 0.000064793 0.000208595 0.000062772 -0.000011246 -0.000214337 0.000061832 0.000011402 -0.000088595 0.000091369 0.000010963 0.000098073 0.000086642 -0.000014732 0.000041800 -0.000079077 0.000007018 -0.000041259 -0.000077776 -0.000006417 0.000012074 -0.000088407 -0.000006787 -0.000012828 -0.000088764 0.000005404 -0.000003489 0.000024885 0.000004751 0.000002371 0.000025392 -0.000005190 -0.000084357 0.000001670 -0.000022142 0.000085568 0.000001588 0.000022249 -0.000018981 0.000032399 -0.000007899 0.000018559 0.000032113 0.000008298 -0.000031304 -0.000007708 -0.000003263 0.000030100 -0.000008990 0.000004860 -0.000039716 -0.000011522 -0.000017550 0.000038808 0.000006712 0.000034532 -0.000009972 -0.000018089 0.000004814 0.000003903 -0.000014951 -0.000007290 0.000007991 -0.000022156 -0.000004483 -0.000003319 -0.000015423 0.000006542 0.000003718 0.000038850 -0.000019558 0.000001529 0.000007481 0.000009177 -0.000003085 0.000038363 0.000019024 -0.000002302 0.000007527 -0.000009456 -0.000006599 0.000027738 0.000001018 0.000005529 0.000028484 -0.000001024 -0.000002032 0.000009238 0.000000714 0.000001824 0.000009357 -0.000000641 -0.000013338 -0.000014985 -0.000000882 0.000013124 -0.000014573 0.000000791 0.000016051 0.000011894 -0.000007052 0.000008138 -0.000011105 0.000013175 -0.000016363 0.000011819 0.000007136 -0.000008371 -0.000010676 -0.000013135 0.000002774 -0.000019269 0.000011220 0.000009656 -0.000019096 -0.000002287 0.000013520 0.000006277 0.000010458 -0.000009403 -0.000019126 0.000002387 -0.000013565 0.000006286 -0.000010690 -0.000002782 -0.000019220 -0.000011258 352.26099999999974 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,15,16,19,20,17,18,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:56O1O1NNNNC3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s8;s1s7;s2s8;s11;s12s13;s9;s10s15;s3;s4;s5s17;s6s18;s13;s14;s21;s22s23;s5;s6;s25;s26;s15;s16;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s5;s6;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000100256 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H28N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.26099999999974 0 1 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,15,16,19,20,17,18,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:56O1O1NNNNC3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s8;s1s7;s2s8;s11;s12s13;s9;s10s15;s3;s4;s5s17;s6s18;s13;s14;s21;s22s23;s5;s6;s25;s26;s15;s16;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s5;s6;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14731.inp" -scrdir="/scratch/" chk=000100256-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100256 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000055 0.018944 0.005102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.035053e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2420.1143380208 336 784 336 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C22H28N4O2 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 0 352.26099999999974 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,15,16,19,20,17,18,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:56O1O1NNNNC3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s8;s1s7;s2s8;s11;s12s13;s9;s10s15;s3;s4;s5s17;s6s18;s13;s14;s21;s22s23;s5;s6;s25;s26;s15;s16;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s5;s6;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1718733 0.0779299 0.0538094 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= 25200 NPrTT= 127932 LenC2= 18308 LenP2D= 54556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.15D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 301 301 301 302 302 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1222.54860188290 -1222.69625471065 -0.147652827749 -1222.68672516904 0.009529541604 -1222.25864861640 0.428076552645 -1222.25884117788 -0.000192561484 -1221.84710944711 0.411731730770 -1222.39366970558 -0.546560258475 -1220.30876688487 2.084902820714 -1222.76212066613 -2.453353781259 -1222.94098063922 -0.178859973087 -1223.00244659158 -0.061465952359 -1223.01417484559 -0.011728254015 -1223.01636429609 -0.002189450500 -1223.01656380011 -0.000199504020 -1223.01657476984 -0.000010969733 -1223.01657672645 -0.000001956602 -1223.01657678124 -0.000000054790 -1223.01657680587 -0.000000024638 -1223.01657681437 -0.000000008499 -1223.01657681488 -0.000000000504 -1223.01657681499 -0.000000000109 -1223.01657681492 0.000000000067 -1223.01657681 22 1.216900272808e+03 -7.687951960146e+03 2.827920772502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523196 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= 580000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 4.24D+03 6.06D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 1.32D+03 7.87D+00. 168 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 4.08D+00 1.62D-01. 168 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 2.38D-03 3.47D-03. 99 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 3.97D-07 5.23D-05. 16 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 3.01D-11 4.38D-07. 2 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 7.50D-15 9.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-13 Solved reduced A of dimension 789 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.519 0.007 444.789 -2.281 0.008 145.761 763.811 0.0051159 .378 -9.797 0.015 240.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9286.300S 2017-07-26T01:10:19.000+02:00 -18.73814 -18.73814 -14.01380 -14.01377 -13.98492 -13.98491 -9.97177 -9.97175 -9.96000 -9.95997 -9.93775 -9.93774 -9.92814 -9.92813 -9.92234 -9.92216 -9.92215 -9.92195 -9.91698 -9.91676 -9.91475 -9.91448 -9.90980 -9.90951 -9.90397 -9.90395 -9.88726 -9.88726 -0.92788 -0.92546 -0.86554 -0.86097 -0.82608 -0.82525 -0.78590 -0.76961 -0.72162 -0.71004 -0.69569 -0.68212 -0.68049 -0.66977 -0.64769 -0.62668 -0.60938 -0.58569 -0.58141 -0.56183 -0.55131 -0.55048 -0.54895 -0.53634 -0.51632 -0.48665 -0.48397 -0.47083 -0.45761 -0.44103 -0.43998 -0.43386 -0.43305 -0.41857 -0.41560 -0.41235 -0.40920 -0.40688 -0.39730 -0.39320 -0.38800 -0.38493 -0.38120 -0.37539 -0.37514 -0.36682 -0.35851 -0.35019 -0.35007 -0.34328 -0.34051 -0.33411 -0.32991 -0.32923 -0.32650 -0.31800 -0.31610 -0.31181 -0.31108 -0.30954 -0.30448 -0.30399 -0.30000 -0.29603 -0.28372 -0.23660 -0.23183 -0.22493 -0.21871 -0.20378 -0.19638 -0.17447 -0.17347 -0.15962 -0.11753 -0.06834 -0.04481 -0.01895 0.02053 0.02943 0.05858 0.05904 0.07936 0.08254 0.08892 0.09153 0.09560 0.09817 0.10148 0.10897 0.11157 0.11673 0.12006 0.12063 0.12846 0.13169 0.13575 0.13614 0.14491 0.14744 0.15784 0.15991 0.16150 0.16360 0.16590 0.16797 0.17092 0.17420 0.17469 0.17785 0.17805 0.18596 0.18655 0.19002 0.19110 0.19723 0.20091 0.20643 0.21312 0.21325 0.21566 0.21875 0.22254 0.22433 0.22574 0.23747 0.24650 0.24719 0.25014 0.25923 0.26723 0.26998 0.27151 0.27208 0.27576 0.27633 0.28211 0.28815 0.28935 0.29321 0.29884 0.30161 0.30318 0.30364 0.30933 0.31063 0.31224 0.31303 0.31922 0.32946 0.33700 0.34083 0.34656 0.34924 0.35490 0.35664 0.36160 0.36336 0.36504 0.36857 0.36915 0.37642 0.37898 0.38075 0.38365 0.39293 0.40081 0.40454 0.41073 0.41381 0.42059 0.42467 0.43081 0.43275 0.44123 0.44124 0.45501 0.46526 0.47318 0.47473 0.48980 0.49607 0.49932 0.50293 0.51242 0.51285 0.51670 0.52184 0.52810 0.54119 0.54833 0.56627 0.57367 0.57973 0.59937 0.61289 0.62206 0.62686 0.63757 0.63993 0.64652 0.64791 0.65265 0.68098 0.69122 0.69781 0.69792 0.70738 0.74662 0.75621 0.76227 0.77687 0.78407 0.79625 0.82799 0.84561 0.85238 0.85291 0.86075 0.86597 0.87657 0.89532 0.90998 0.91776 0.93183 0.93483 0.93580 0.94592 0.95634 0.96252 0.96705 0.97652 0.97682 0.99005 0.99798 1.00063 1.00920 1.02646 1.02922 1.04339 1.04626 1.04820 1.06780 1.07076 1.07223 1.07467 1.08220 1.08677 1.09360 1.10328 1.11615 1.12425 1.12917 1.13830 1.13902 1.14772 1.15262 1.15995 1.17426 1.20719 1.20795 1.23664 1.24625 1.26208 1.26920 1.27307 1.28801 1.30726 1.32548 1.32740 1.38328 1.39894 1.47016 1.47373 1.50101 1.53616 1.55009 1.60876 1.69380 1.76393 22.25047 22.45230 22.50550 22.50845 22.51876 22.55403 22.55541 22.57991 22.58130 22.60242 22.61611 22.61984 22.63830 22.64027 22.65889 22.66748 22.71330 22.73823 22.74398 22.76491 22.79533 22.81592 31.49884 31.49969 31.53562 31.57562 41.56072 41.59206 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 O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.329812 -0.329879 -0.407512 -0.407542 -0.284999 -0.285003 0.120079 0.119843 0.258759 0.258812 -0.163682 -0.163575 0.288297 0.288360 -0.370373 -0.370394 -0.371752 -0.371760 -0.409170 -0.409155 -0.396022 -0.396033 -0.232943 -0.232944 -0.324009 -0.324008 -0.688865 -0.688867 0.250450 0.250447 0.384110 0.384145 0.236669 0.201964 0.236648 0.201967 0.199173 0.225013 0.199184 0.225002 0.290893 0.290888 0.232515 0.232514 0.243244 0.243244 0.183095 0.214772 0.183095 0.214770 0.232249 0.202883 0.215041 0.202884 0.215040 0.232248 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 28 O O N N N N C C C C C C C C C C C C C C C C C C C C C C -0.329812 -0.329879 -0.023402 -0.023397 -0.041756 -0.041759 0.120079 0.119843 0.258759 0.258812 -0.163682 -0.163575 0.288297 0.288360 -0.119923 -0.119946 0.066880 0.066855 0.015016 0.015031 -0.105128 -0.105145 -0.000428 -0.000430 0.073858 0.073856 -0.038691 -0.038695 0.00000 -2.03666858e-04 -1.40443858e+00 3.32760960e-04 4.08519185e+02 6.74572632e-03 4.44788562e+02 -2.28054633e+00 7.69987736e-03 1.45760577e+02 -3.9771 -1.4848 -0.0011 0.0002 0.0014 4.3181 16.0739 22.8096 30.4120 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0564 22.8063 30.4006 35.2595 41.0187 45.0909 60.3910 66.3092 76.7136 101.2359 117.1334 118.6491 125.6256 133.4708 147.7025 155.6578 169.2935 186.2560 190.3124 197.4342 220.0753 231.4487 251.0356 251.0893 281.8403 293.4512 330.9598 357.6805 370.5759 390.7528 407.3941 425.4596 426.8968 428.3125 429.2884 466.1422 473.4321 499.1237 506.4622 524.3168 563.0357 600.0404 623.4420 659.2830 663.5791 671.8412 683.0670 705.5637 722.9925 730.1792 770.3209 800.7780 803.8194 805.1704 811.6663 819.3435 827.7815 847.6410 849.2695 852.2547 852.4407 878.4439 902.7406 903.2942 928.2894 943.8351 954.7416 995.2013 1010.7573 1013.0713 1036.3165 1038.3625 1040.4432 1053.9231 1058.0948 1081.8153 1083.3135 1086.2413 1112.1425 1113.2119 1124.0501 1126.5619 1154.5326 1154.6413 1161.6844 1164.2413 1165.0967 1168.2249 1185.3051 1220.6541 1220.8570 1245.0632 1261.6761 1262.2916 1265.5075 1283.9711 1284.0313 1290.7172 1308.3849 1314.5520 1324.1768 1331.5261 1350.4058 1354.7471 1369.7848 1382.5175 1385.2030 1388.2306 1389.7048 1397.6569 1399.2666 1405.6944 1450.2348 1450.6235 1454.5447 1459.7992 1473.2266 1473.2831 1477.9197 1478.7737 1479.8030 1482.8643 1484.0936 1490.9261 1491.4705 1497.6092 1501.3127 1501.3497 1539.0071 1552.3001 1581.3828 1593.0632 1609.6692 1642.7996 2861.4336 2861.5016 2868.8731 2868.9230 2926.7525 2927.4254 2979.6977 2979.7223 2997.4815 2997.5533 3002.6543 3002.6580 3024.8564 3024.9242 3070.7301 3072.3233 3072.3265 3077.9081 3094.3169 3094.3285 3130.5098 3147.5644 3148.6166 3163.4964 3169.6660 3170.7859 3421.4135 3421.4144 4.2383 4.4822 4.2285 1.8263 1.7332 4.3545 5.2756 3.8766 3.0345 3.5158 2.7090 1.9791 2.3378 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