Gaussian 09 GINC-KIMIK2030 CBGUSER 000004544 EM64L-G09RevD.01 14-Apr-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 390.2378999999997 0 1 AuxInfo=1/0/N:17,30,29,28,23,25,14,12,19,27,13,15,26,21,11,18,9,10,24,20,16,22,8,6,7,5,2,4,3,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24.1/rA:53OOOOOO1ONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s9;s8;s11;s12s13;s10;s2s11;s8;s15;s13;s3s16;s4s19s20;s1s6s18;s15;s5s18;s23;s7s24s25;s3s4;s2;s5;s7;s9;s10;s12;s12;s14;s14;s17;s17;s17;s19;s23;s25;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26676.inp" -scrdir="/scratch/" chk=000004544.chk nprocshared=4 mem=7GB #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 000004544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 23 23 24 25 25 27 27 28 28 28 29 29 29 30 30 30 10 22 16 28 20 27 21 27 24 29 22 26 30 9 12 17 10 11 31 15 32 13 16 14 33 34 14 19 35 36 18 23 20 37 38 39 22 24 21 40 21 25 41 26 26 42 43 44 45 46 47 48 49 50 51 52 53 1.4531 1.37 1.3581 1.4274 1.361 1.4421 1.3608 1.4421 1.3566 1.4287 1.2148 1.3636 1.4257 1.4794 1.4677 1.4632 1.5373 1.5213 1.1005 1.4796 1.0965 1.4183 1.4064 1.53 1.0972 1.0974 1.5069 1.4045 1.097 1.0969 1.3809 1.3837 1.3794 1.0959 1.0958 1.095 1.4541 1.3828 1.3789 1.0853 1.3734 1.3983 1.0834 1.3952 1.405 1.0874 1.096 1.0961 1.0956 1.0936 1.0941 1.0939 1.0956 1.0935 1.0934 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 20 21 24 26 9 9 12 8 8 8 10 10 11 1 1 1 9 9 15 9 9 13 8 8 8 14 14 33 11 11 14 12 12 12 13 13 35 10 10 18 2 2 11 8 8 8 37 37 38 15 15 22 13 13 21 3 3 16 4 4 19 1 1 6 15 15 25 5 5 18 23 23 26 7 7 24 3 3 3 4 4 43 2 2 2 45 45 46 5 5 5 48 48 49 7 7 7 51 51 52 1 2 3 4 5 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 22 28 27 27 29 30 12 17 17 10 11 31 11 31 31 9 15 32 15 32 32 13 16 16 14 33 34 33 34 34 14 19 19 13 35 36 35 36 36 18 23 23 11 20 20 37 38 39 38 39 39 22 24 24 21 40 40 16 21 21 19 20 20 6 18 18 25 41 41 18 26 26 26 42 42 24 25 25 4 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 112.7881 117.1121 100.9864 100.9928 117.2314 116.9848 111.8983 112.0664 112.1482 109.3092 114.7135 107.6809 110.3777 107.4447 107.0154 109.0041 102.3689 106.888 114.098 112.8954 110.7926 120.8147 119.433 119.7407 113.7166 110.2304 109.0413 109.6013 109.0293 104.8342 120.568 120.2671 119.0876 113.0772 109.7394 108.616 108.2146 109.6051 107.4381 109.676 130.0268 120.2938 122.6293 118.9521 118.3515 110.2085 110.547 113.2048 106.3014 107.9873 108.3189 108.9632 122.7543 128.2819 118.1797 121.0453 120.7741 125.8932 112.3653 121.7415 125.9155 112.367 121.7169 126.6293 106.2012 127.1694 118.3619 122.4321 119.1745 121.6891 120.936 117.3749 120.685 119.3427 119.9702 120.3684 119.1022 120.5294 113.2883 108.6798 108.6706 108.6905 108.6822 108.743 112.0683 110.1456 107.8009 110.5611 108.1252 107.9928 107.8837 112.0471 110.0249 108.2359 108.0898 110.4279 108.2619 110.4945 110.6554 108.66 108.6201 110.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 10 10 28 28 16 16 16 27 27 20 20 20 27 27 21 21 21 29 29 24 24 24 30 30 26 26 26 12 12 12 17 17 17 9 9 9 17 17 17 9 9 9 12 12 12 8 8 8 11 11 11 31 31 31 8 8 10 10 31 31 1 1 9 9 32 32 9 9 16 16 9 9 13 13 8 8 8 33 33 33 34 34 34 11 11 11 19 19 19 11 11 14 14 10 10 23 23 10 10 18 18 2 2 11 11 15 15 24 24 15 15 22 22 13 13 40 40 3 3 16 16 15 15 41 41 5 5 18 18 23 23 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 10 10 10 22 22 16 16 28 28 28 20 20 27 27 27 21 21 27 27 27 24 24 29 29 29 26 26 30 30 30 9 9 9 9 9 9 12 12 12 12 12 12 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 18 18 18 18 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26 26 9 15 32 6 18 11 20 45 46 47 16 21 4 43 44 19 20 3 43 44 18 26 48 49 50 24 25 51 52 53 10 11 31 10 11 31 14 33 34 14 33 34 37 38 39 37 38 39 1 15 32 1 15 32 1 15 32 13 16 13 16 13 16 18 23 18 23 18 23 14 19 14 19 2 20 2 20 13 35 36 13 35 36 13 35 36 12 35 36 12 35 36 21 40 21 40 22 24 22 24 25 41 25 41 3 21 3 21 1 6 1 6 5 26 5 26 4 20 4 20 4 19 4 19 26 42 26 42 7 25 7 25 7 24 7 24 121.3587 0.1857 -116.3257 -179.9791 0.1168 -120.0005 56.9686 30.492 -93.0393 149.3565 -179.852 0.0504 0.0318 -120.8856 120.9322 179.843 0.1275 -0.0978 120.8136 -120.9916 -119.9967 60.0137 147.1846 28.1434 -95.1137 90.005 -90.028 -179.2664 61.8504 -60.3378 -80.0528 44.5175 163.5178 152.9782 -82.4515 36.5489 -58.7471 177.7204 63.148 68.1777 -55.3548 -169.9272 -61.4696 -178.6887 59.5833 171.696 54.477 -67.251 -169.943 -56.2254 71.4386 62.9917 176.7093 -55.6267 -53.3638 60.3538 -171.9822 -17.8252 163.4182 106.1796 -72.577 -137.1977 44.0457 -0.4365 -179.7572 -118.036 62.6433 113.2288 -66.0919 3.9932 -179.2336 -177.254 -0.4809 -4.1428 178.8708 177.0871 0.1007 43.8216 -77.0997 165.7174 167.6959 46.7746 -70.4083 -78.0801 160.9986 43.8157 -16.3487 105.4332 -137.6879 166.8405 -71.3775 45.5013 0.6368 -179.0247 177.4574 -2.2041 0.5304 -179.7201 179.928 -0.3225 179.571 1.6316 0.3118 -177.6276 2.9076 -176.9863 -179.9927 0.1134 -0.4016 179.695 179.8668 -0.0366 -179.8441 0.1459 -0.1459 179.8441 179.8792 -0.4301 -0.4583 179.2324 -0.1228 -179.8519 179.7843 0.0551 -0.1447 -179.6021 177.8635 -1.5939 -0.0165 -179.9831 179.9934 0.0268 -179.9915 -0.0244 -0.5374 179.4296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 305 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 132027 LenC2= 21034 LenP2D= 64344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 2.03D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00345 0.00484 0.00564 0.00659 0.00859 0.00889 0.01070 0.01221 0.01305 0.01344 0.01463 0.01679 0.01709 0.01806 0.01984 0.02044 0.02081 0.02146 0.02160 0.02190 0.02215 0.02227 0.02328 0.02351 0.02475 0.02601 0.02781 0.02854 0.03334 0.03506 0.03590 0.04316 0.04807 0.05045 0.05241 0.05512 0.05707 0.06053 0.06505 0.07011 0.07089 0.07594 0.07733 0.08492 0.08766 0.09427 0.09664 0.09823 0.10101 0.10226 0.10339 0.10803 0.10868 0.10969 0.11379 0.11568 0.11806 0.13687 0.14885 0.15439 0.15624 0.15767 0.15911 0.15933 0.15959 0.16010 0.16014 0.16037 0.16076 0.16090 0.16203 0.16298 0.16337 0.16538 0.17070 0.18513 0.19067 0.21275 0.22346 0.22687 0.23236 0.23510 0.24168 0.24479 0.24652 0.24764 0.24889 0.25147 0.25387 0.26009 0.26581 0.27469 0.28433 0.29544 0.30403 0.31207 0.32741 0.33034 0.33566 0.33805 0.33827 0.33939 0.34002 0.34026 0.34056 0.34089 0.34118 0.34133 0.34155 0.34167 0.34216 0.34229 0.34302 0.34322 0.34361 0.34422 0.34442 0.34488 0.34655 0.34863 0.35112 0.35367 0.35607 0.35736 0.36176 0.36737 0.37453 0.38179 0.38491 0.39942 0.40060 0.40678 0.41675 0.42412 0.43128 0.43891 0.44870 0.45959 0.46081 0.47001 0.48092 0.48263 0.48756 0.49247 0.49508 0.49982 0.53164 0.53897 0.56950 0.68290 0.71274 0.96792 RFO step: Lambda=-6.59219954D-08. 1 2 0.00071329 0.00000059 0.00000047 0.00000003 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 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 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-0.00008 0.00021 0.00003 -0.00002 -0.00023 0.00021 0.00000 -0.00031 -0.00010 -0.00013 0.00008 2.81717 2.68237 2.63787 2.79904 2.70551 2.80571 2.68804 2.80151 2.63511 2.80355 2.36343 2.65340 2.79672 2.81060 2.80993 2.79990 2.97115 2.90035 2.08601 2.86238 2.08775 2.68297 2.71017 2.92453 2.08879 2.09029 2.88434 2.69334 2.09669 2.09177 2.68558 2.65061 2.65277 2.08710 2.08814 2.10599 2.81045 2.69134 2.63004 2.06582 2.66457 2.67007 2.06522 2.70940 2.67371 2.06851 2.09412 2.07771 2.08317 2.08559 2.07882 2.07957 2.08036 2.08976 2.07964 2.09240 2.08155 1.92857 2.06402 1.81388 1.82320 2.08376 2.05377 1.95747 1.97142 1.98506 1.85535 1.98704 1.88641 1.97608 1.86248 1.89083 1.95412 1.81265 1.84055 1.98866 1.90052 1.96111 2.11642 2.05896 2.10766 1.98017 1.88875 1.89430 1.92759 1.90634 1.86276 2.10739 2.10784 2.06621 1.96600 1.91136 1.91239 1.89170 1.92518 1.85368 1.91195 2.24685 2.12380 2.04048 2.19011 2.04984 1.90641 1.90508 1.99187 1.88634 1.88217 1.88924 1.88724 2.10660 2.28791 2.04646 2.11816 2.11854 2.25271 1.91806 2.10946 2.21573 1.92185 2.14248 2.09541 1.88248 2.30482 2.05649 2.09622 2.13005 2.20988 2.02355 2.04969 2.12446 2.11687 2.04161 2.14704 2.02918 2.10276 1.86924 1.90458 1.90026 1.90292 1.90554 1.97821 1.93803 1.91569 1.82616 1.93409 1.93208 1.91495 1.82212 1.92942 1.91716 1.94459 1.91976 1.92820 1.82941 1.92137 1.93626 1.91723 1.93420 1.92346 2.12555 -0.02780 -2.09332 -3.05862 0.05352 2.63378 -0.58989 1.05367 -1.09085 3.13868 2.98108 -0.24396 0.36476 -1.69276 2.42308 -3.02276 0.20241 -0.35064 1.70796 -2.40552 -0.73821 2.41618 -2.88285 1.30727 -0.82506 0.98331 -2.25643 3.12430 1.06341 -1.07036 -1.38164 0.80598 2.90753 2.63048 -1.46508 0.63647 -1.03178 3.10586 1.09062 1.23224 -0.91330 -2.92854 -1.04653 -3.10557 1.06148 2.97966 0.92061 -1.19552 2.86273 -1.36984 0.83442 0.66843 2.71903 -1.35988 -1.41016 0.64045 2.84472 -0.35924 2.76490 1.76269 -1.39636 -2.45831 0.66583 -0.00979 3.09532 -2.14038 0.96473 1.97067 -1.20741 0.11346 -3.09242 -3.01020 0.06711 -0.12999 3.08689 2.99424 -0.07206 0.75610 -1.35037 2.90611 2.88011 0.77364 -1.25307 -1.35956 2.81716 0.79045 -0.30161 1.81609 -2.44446 2.90277 -1.26272 0.75992 -0.01160 3.13793 3.06719 -0.06647 0.04173 3.13190 -3.06642 0.02375 -3.07113 0.03980 0.03005 3.14099 0.01515 -3.03502 3.07427 0.02411 -0.05898 3.04829 3.14129 -0.03463 3.08372 -0.07084 -0.12273 3.00590 -3.08581 -0.03757 0.04785 3.09609 0.02751 -3.03467 3.09364 0.03147 -0.03502 3.13070 3.13786 0.02040 -0.04787 -3.08732 3.10529 0.06584 -3.05969 -0.01359 0.05877 3.10487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000011 0.004998 0.000713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214077e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 23 23 24 25 25 27 27 28 28 28 29 29 29 30 30 30 10 22 16 28 20 27 21 27 24 29 22 26 30 9 12 17 10 11 31 15 32 13 16 14 33 34 14 19 35 36 18 23 20 37 38 39 22 24 21 40 21 25 41 26 26 42 43 44 45 46 47 48 49 50 51 52 53 1.4908 1.4195 1.3959 1.4812 1.4317 1.4847 1.4224 1.4825 1.3944 1.4835 1.2506 1.4042 1.48 1.4874 1.487 1.4817 1.5722 1.5348 1.1039 1.5147 1.1048 1.4198 1.4341 1.5476 1.1053 1.1061 1.5263 1.4253 1.1095 1.1069 1.4212 1.4026 1.4038 1.1044 1.105 1.1144 1.4873 1.4242 1.3918 1.0932 1.41 1.413 1.0929 1.4338 1.4148 1.0946 1.1082 1.0995 1.1024 1.1036 1.1001 1.1005 1.1009 1.1059 1.1005 1.1072 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 16 20 21 24 26 9 9 12 8 8 8 10 10 11 1 1 1 9 9 15 9 9 13 8 8 8 14 14 33 11 11 14 12 12 12 13 13 35 10 10 18 2 2 11 8 8 8 37 37 38 15 15 22 13 13 21 3 3 16 4 4 19 1 1 6 15 15 25 5 5 18 23 23 26 7 7 24 3 3 3 4 4 43 2 2 2 45 45 46 5 5 5 48 48 49 7 7 7 51 51 52 1 2 3 4 5 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 22 28 27 27 29 30 12 17 17 10 11 31 11 31 31 9 15 32 15 32 32 13 16 16 14 33 34 33 34 34 14 19 19 13 35 36 35 36 36 18 23 23 11 20 20 37 38 39 38 39 39 22 24 24 21 40 40 16 21 21 19 20 20 6 18 18 25 41 41 18 26 26 26 42 42 24 25 25 4 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.5 118.2507 103.9299 104.4629 119.4059 117.65 112.154 112.951 113.7322 106.3008 113.8483 108.0799 113.227 106.7161 108.3335 111.9638 103.8553 105.4509 113.9464 108.8976 112.3576 121.2659 117.9659 120.7605 113.4577 108.2183 108.5353 110.4421 109.2237 106.7277 120.7438 120.7699 118.3868 112.6444 109.513 109.5697 108.3883 110.3043 106.2079 109.5479 128.7333 121.686 116.918 125.4769 117.4467 109.2275 109.1537 114.1257 108.0793 107.8407 108.2463 108.131 120.6975 131.0888 117.2542 121.3609 121.3833 129.0674 109.8981 120.865 126.9528 110.1151 122.7535 120.0577 107.8568 132.0583 117.8281 120.1049 122.0428 126.625 115.9337 117.4376 121.7208 121.2837 116.9817 123.0029 116.2726 120.4826 107.1007 109.1243 108.8788 109.0279 109.1787 113.3424 111.0379 109.7628 104.6319 110.8165 110.7009 109.7169 104.4037 110.5528 109.8507 111.4237 109.9992 110.4535 104.8184 110.0838 110.9367 109.8516 110.8174 110.2119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 10 10 28 28 16 16 16 27 27 20 20 20 27 27 21 21 21 29 29 24 24 24 30 30 26 26 26 12 12 12 17 17 17 9 9 9 17 17 17 9 9 9 12 12 12 8 8 8 11 11 11 31 31 31 8 8 10 10 31 31 1 1 9 9 32 32 9 9 16 16 9 9 13 13 8 8 8 33 33 33 34 34 34 11 11 11 19 19 19 11 11 14 14 10 10 23 23 10 10 18 18 2 2 11 11 15 15 24 24 15 15 22 22 13 13 40 40 3 3 16 16 15 15 41 41 5 5 18 18 23 23 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 10 10 10 22 22 16 16 28 28 28 20 20 27 27 27 21 21 27 27 27 24 24 29 29 29 26 26 30 30 30 9 9 9 9 9 9 12 12 12 12 12 12 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 18 18 18 18 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26 9 15 32 6 18 11 20 45 46 47 16 21 4 43 44 19 20 3 43 44 18 26 48 49 50 24 25 51 52 53 10 11 31 10 11 31 14 33 34 14 33 34 37 38 39 37 38 39 1 15 32 1 15 32 1 15 32 13 16 13 16 13 16 18 23 18 23 18 23 14 19 14 19 2 20 2 20 13 35 36 13 35 36 13 35 36 12 35 36 12 35 36 21 40 21 40 22 24 22 24 25 41 25 41 3 21 3 21 1 6 1 6 5 26 5 26 4 20 4 20 4 19 4 19 26 42 26 42 7 25 7 25 7 24 7 121.7876 -1.5953 -119.9319 -175.2453 3.0794 150.8676 -33.8417 60.4348 -62.4381 179.8967 170.813 -13.9656 20.882 -97.0041 138.8162 -173.1984 11.5896 -20.0749 97.874 -137.8132 -42.2214 138.4973 -165.121 74.9421 -47.2079 56.4335 -129.2015 179.0384 60.9561 -61.3035 -79.1749 46.1719 166.5756 150.7106 -83.9426 36.4611 -59.112 177.9562 62.4922 70.5995 -52.3324 -167.7964 -59.9621 -177.9359 60.817 170.7278 52.754 -68.4931 164.0083 -78.499 47.7968 38.2826 155.7753 -77.9289 -80.8136 36.6791 162.9749 -20.5767 158.4168 101.0016 -80.0049 -140.8379 38.1556 -0.5701 177.3429 -122.6465 55.2665 112.8923 -69.1947 6.4964 -177.1888 -172.4691 3.8457 -7.4496 176.871 171.5492 -4.1301 43.3205 -77.3743 166.5051 165.0191 44.3243 -71.7963 -77.8981 161.407 45.2865 -17.278 104.0591 -140.052 166.321 -72.3418 43.5471 -0.6653 179.7912 175.7347 -3.8088 2.408 179.4518 -175.6789 1.3649 -175.9653 2.2836 1.7234 179.9723 0.8791 -173.8851 176.1474 1.3832 -3.3975 174.6494 179.9757 -1.9775 176.6652 -4.063 -7.0633 172.2084 -176.8037 -2.1512 2.7397 177.3922 1.5731 -173.8778 177.2518 1.8008 -2.013 179.3799 179.7742 1.1671 -2.7417 -176.8776 177.9082 3.7723 -175.2895 -0.7727 3.3747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 390.2378999999997 AuxInfo=1/0/N:17,30,29,28,23,25,14,12,19,27,13,15,26,21,11,18,9,10,24,20,16,22,8,6,7,5,2,4,3,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24.1/rA:53OOOOOO1ONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s9;s8;s11;s12s13;s10;s2s11;s8;s15;s13;s3s16;s4s19s20;s1s6s18;s15;s5s18;s23;s7s24s25;s3s4;s2;s5;s7;s9;s10;s12;s12;s14;s14;s17;s17;s17;s19;s23;s25;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3272063 0.0916981 0.0772062 -18.76874 -18.73010 -13.99838 -10.01188 -10.00227 -9.96203 -9.96162 -9.96161 -9.95668 -9.95660 -9.95472 -9.94205 -9.94128 -9.92985 -9.92972 -9.92528 -9.91369 -9.91349 -9.91165 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.9836 -5.2531 -2.1339 5.7547 -150.4071 -172.3273 -163.6167 8.3231 0.9815 -1.4903 11.7099 -10.2102 -1.4997 8.3231 0.9815 -1.4903 -54.4461 -51.7653 5.3261 45.9113 74.9807 -44.3994 -4.1882 15.8763 5.1662 -27.5234 -12233.8255 -3441.3140 -867.2448 243.5713 219.3898 78.5198 -12.9842 -14.5294 -13.1181 -2506.4423 -2250.3005 -682.4383 106.3463 -20.1998 9.9369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.2378999999997 AuxInfo=1/0/N:17,30,29,28,23,25,14,12,19,27,13,15,26,21,11,18,9,10,24,20,16,22,8,6,7,5,2,4,3,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24.1/rA:53OOOOOO1ONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s9;s8;s11;s12s13;s10;s2s11;s8;s15;s13;s3s16;s4s19s20;s1s6s18;s15;s5s18;s23;s7s24s25;s3s4;s2;s5;s7;s9;s10;s12;s12;s14;s14;s17;s17;s17;s19;s23;s25;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2849406 0.0964930 0.0792197 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= 326 326 326 327 327 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 132027 LenC2= 21144 LenP2D= 64364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 2.35D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 327 327 327 327 327 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1431.10501090023 -1431.11757491472 -0.012564014487 -1431.36168685953 -0.244111944809 -1430.57816383460 0.783523024928 -1431.45022385724 -0.872060022643 -1431.51233647423 -0.062112616991 -1431.51809519008 -0.005758715852 -1431.51847485832 -0.000379668235 -1431.51853083493 -0.000055976610 -1431.51853816711 -0.000007332187 -1431.51846047880 0.000077688320 -1431.51848163459 -0.000021155794 -1431.51847953769 0.000002096897 -1431.51848187353 -0.000002335842 -1431.51848192128 -0.000000047747 -1431.51848192307 -0.000000001789 -1431.51848192326 -0.000000000187 -1431.51848192327 -0.000000000014 -1431.51848192334 -0.000000000072 -1431.51848192 19 1.427542335428e+03 -9.490792577162e+03 3.560081063071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 939524096 MDV= 939278843 LenX= 939278843 LenY= 939158686 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. 3.86975352e-01 -2.06672995e+00 -8.39557838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 8 8 8 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 0.039408965 0.012757781 0.017949326 -0.030974119 0.004115618 -0.000058379 0.006618984 0.024238958 -0.004574943 0.022113844 0.004657567 0.004541851 0.008527266 0.022107639 -0.017620640 0.007372159 0.050230986 -0.000668673 -0.032454846 0.002508583 0.022767750 -0.000024946 0.000578311 -0.000636676 0.004928389 -0.002586585 -0.003213171 -0.004107333 -0.001280405 0.001569478 -0.002605935 -0.011965674 0.005504418 -0.001276428 -0.002323612 0.008970390 -0.008529158 0.003537961 -0.001362143 0.001987226 -0.001728642 0.001395466 -0.006478240 -0.019463818 -0.001169321 0.008283560 -0.006259318 -0.000931995 -0.006385684 -0.001606511 -0.005764795 0.000320675 0.004601284 -0.003535516 0.003734754 -0.009637823 0.003748755 -0.030606764 -0.019562971 -0.001338824 -0.018755696 -0.042773242 0.005932290 -0.020827018 -0.017673783 -0.002287597 -0.003222572 -0.018365775 0.005501380 -0.004187084 -0.004948128 0.002088495 -0.000465759 -0.003692885 0.000414654 0.013137858 -0.021734775 -0.002251823 0.054058084 0.050491624 0.001519362 0.003516784 0.014620659 -0.016642700 -0.018050727 0.010555516 0.009449997 -0.006172856 0.001395060 -0.015689319 -0.005792900 0.002789523 -0.001654028 0.006839692 -0.003622470 0.003915164 -0.002836857 -0.005084773 -0.004123851 -0.002730130 0.004513396 0.005546163 0.003422321 -0.006065996 -0.004087779 0.003989197 -0.004002133 0.004103759 -0.003176932 0.004342627 -0.003219988 -0.000623550 -0.006297658 0.002129731 0.011766077 0.000656570 -0.005532930 0.003836805 -0.004034283 0.002118673 0.005434866 -0.003490168 -0.001330685 -0.005912946 -0.002524389 -0.000434944 0.000107284 0.003472661 0.006283553 0.003757705 0.000283586 -0.006361944 0.006160133 -0.004103110 -0.004409960 0.006930268 0.004990637 -0.000945801 -0.006795198 0.001163441 -0.000672353 0.003385507 0.006480065 -0.000799606 -0.000347963 -0.004538478 0.005099575 -0.007588938 -0.004483660 0.001104165 -0.005228603 -0.000036495 0.002638122 0.003000018 -0.006890249 -0.006358602 0.003520762 0.005687755 -0.006613530 0.054058084 0.012286036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1431.58504470286 -1431.58505129464 -0.000006591782 -1431.58505119000 0.000000104644 -1431.58505135255 -0.000000162553 -1431.58505135811 -0.000000005552 -1431.58505136036 -0.000000002257 -1431.58505136059 -0.000000000226 -1431.58505136059 0.000000000005 -1431.58505136 8 1.424951540596e+03 -9.422185038990e+03 3.527387926485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 939524096 MDV= 939278843 LenX= 939278843 LenY= 939158686 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808032 -18.806881 -18.798314 -18.795531 -18.783454 -18.781171 -18.755740 -14.001900 -10.027563 -10.014583 -9.982636 -9.970246 -9.968524 -9.967864 -9.966180 -9.961652 -9.943509 -9.938747 -9.935563 -9.931536 -9.929005 -9.928451 -9.927632 -9.918448 -9.917820 -9.916933 -9.911739 -9.910387 -9.904725 -9.903816 -1.024688 -1.001469 -0.974234 -0.959063 -0.949906 -0.938306 -0.934658 -0.855477 -0.792426 -0.784026 -0.722954 -0.715107 -0.708078 -0.697456 -0.675679 -0.667369 -0.645592 -0.631562 -0.621677 -0.621306 -0.608832 -0.578370 -0.571984 -0.565494 -0.545020 -0.542444 -0.513121 -0.505881 -0.481144 -0.471158 -0.465938 -0.462359 -0.458086 -0.452863 -0.447786 -0.438813 -0.432427 -0.424739 -0.420188 -0.414350 -0.410459 -0.407407 -0.398312 -0.395694 -0.393803 -0.388698 -0.381919 -0.379439 -0.375850 -0.371039 -0.365115 -0.360155 -0.358775 -0.350925 -0.343741 -0.342489 -0.335885 -0.334379 -0.332168 -0.329005 -0.323974 -0.313786 -0.307431 -0.304118 -0.300874 -0.298227 -0.288143 -0.284627 -0.265357 -0.262580 -0.253172 -0.243611 -0.239334 -0.228278 -0.221570 -0.194935 -0.187122 -0.180691 -0.173381 -0.082723 -0.043493 -0.028716 -0.026361 0.003262 0.023667 0.025461 0.041552 0.053590 0.059516 0.062655 0.071667 0.076191 0.083207 0.093165 0.094330 0.098395 0.102997 0.105601 0.110355 0.112745 0.121148 0.123455 0.130343 0.131725 0.135228 0.145650 0.146858 0.150557 0.154479 0.163130 0.165613 0.168965 0.170352 0.176448 0.179127 0.181630 0.183758 0.183908 0.188563 0.190301 0.192795 0.196074 0.197565 0.201397 0.207982 0.209520 0.213833 0.221012 0.223892 0.227758 0.230213 0.238049 0.240678 0.244342 0.247507 0.251512 0.253807 0.255559 0.261591 0.270774 0.273514 0.278757 0.283950 0.289227 0.294419 0.297809 0.299911 0.303428 0.310555 0.313439 0.317343 0.320055 0.325826 0.330639 0.336744 0.341013 0.345287 0.349217 0.354093 0.358297 0.367556 0.369910 0.374052 0.375696 0.383416 0.384274 0.388836 0.395913 0.400402 0.406851 0.409707 0.413578 0.422010 0.423701 0.430360 0.446042 0.448751 0.450401 0.455363 0.457825 0.464845 0.477597 0.483275 0.492522 0.494677 0.507392 0.509993 0.515984 0.528605 0.533697 0.542635 0.566064 0.568452 0.571911 0.576784 0.588815 0.600404 0.617143 0.623507 0.626041 0.652681 0.655188 0.660006 0.676766 0.685279 0.695692 0.704346 0.720835 0.723245 0.755475 0.758925 0.776749 0.782690 0.785410 0.790968 0.805039 0.806110 0.812811 0.821175 0.831710 0.839018 0.844855 0.854812 0.861485 0.867271 0.883201 0.891007 0.900748 0.904615 0.911484 0.923019 0.930893 0.941362 0.958281 0.965964 0.967361 0.978189 0.981540 0.995408 1.008878 1.020788 1.030265 1.040252 1.054185 1.056451 1.069060 1.076861 1.085622 1.093156 1.095022 1.102118 1.107094 1.118148 1.123303 1.127634 1.134606 1.146883 1.150508 1.164463 1.171313 1.176729 1.188031 1.195535 1.200866 1.207977 1.214416 1.237270 1.240113 1.257744 1.273515 1.285706 1.290800 1.312129 1.376149 1.413037 1.444619 1.463996 1.538449 1.546623 1.719289 1.741067 1.756593 1.768326 1.773216 1.798769 1.850597 22.269110 22.344331 22.464235 22.504557 22.523736 22.525520 22.528913 22.542579 22.571660 22.575857 22.588962 22.589795 22.606973 22.631872 22.666095 22.683878 22.702163 22.712709 22.720943 22.744475 22.803450 22.823299 31.542652 41.534264 41.540207 41.552204 41.553441 41.566690 41.575579 41.591671 29.116514 29.116305 29.115367 29.116798 29.116697 29.117312 29.116645 22.049246 15.955926 15.959473 15.955509 15.956829 15.955996 15.954817 15.953257 15.952536 15.957162 15.958103 15.958490 15.951609 15.957830 15.957931 15.951957 15.954996 15.957473 15.954291 15.953989 15.953130 15.956284 15.953519 2.299557 2.432106 2.482057 2.536215 2.605104 2.821282 2.709773 1.694879 1.634735 1.621110 1.631887 1.660473 1.714798 1.718060 1.728105 1.602221 1.650294 1.675758 1.675978 1.626449 1.724947 1.694628 1.616247 1.716117 1.653242 1.636659 1.733219 1.683006 1.447505 1.466391 1.431663 1.671946 1.571774 1.473862 1.624394 1.311237 1.442340 1.465290 1.480598 1.329143 1.385003 1.308201 1.384207 1.244823 1.474218 1.218161 1.412576 1.445319 1.419408 1.382960 1.749325 1.473031 1.327903 1.276382 1.463231 1.399474 1.348175 1.582146 1.605175 1.513055 2.141329 1.534103 1.771468 1.863974 2.023511 2.029463 1.653599 1.881857 1.908931 1.994406 1.994386 2.001853 2.046348 2.035992 2.119120 1.902887 1.806186 1.953451 1.819093 1.892439 1.672944 1.680734 1.713068 1.961993 2.174414 2.052706 2.214846 2.352748 1.983290 2.139698 1.632241 1.596487 1.537974 1.787558 1.471993 1.261086 1.399987 1.685131 1.263485 1.451828 1.830782 1.595592 1.651823 1.447733 1.507684 1.398516 1.455047 1.335770 1.583156 1.320883 1.587387 1.306845 1.571848 1.513285 1.544106 1.593397 1.204973 1.723810 1.205819 1.480976 1.740682 1.619765 1.531564 1.751305 1.720740 1.651917 1.890897 1.586422 1.880096 1.622410 1.501746 1.418165 1.476317 1.982341 1.568058 1.633929 1.528919 1.582718 1.649496 1.867686 1.672615 1.659720 1.619376 1.573017 1.583535 1.657382 1.875632 2.077435 1.672447 1.706507 1.782416 2.126480 1.873486 1.780545 1.734938 2.127490 1.888606 1.974952 1.998088 2.138368 1.961132 2.203746 2.057914 1.693812 2.081533 1.528328 1.830718 1.708528 2.029093 2.244833 1.970458 2.160009 2.239392 2.127760 2.271946 2.006791 2.014878 2.244106 2.118363 2.261917 1.958298 1.978770 2.186705 1.696467 1.724539 2.430615 1.818878 1.925109 1.977660 2.055700 1.922933 1.854625 1.931716 2.388472 2.596058 2.489006 2.680897 2.223216 3.357955 2.462177 2.156250 2.236620 2.409231 2.118553 2.288221 2.270117 2.422246 2.481698 2.509501 2.456810 2.435903 2.433325 2.592533 2.461185 2.486183 2.499576 2.553408 2.524283 2.700436 2.718131 2.557268 2.662668 2.599707 2.789565 2.637306 2.711320 2.845177 2.827188 2.751833 2.785435 2.826578 2.881612 2.808886 2.645924 2.801948 2.844600 2.872212 2.777924 2.820656 2.869007 2.946760 2.730497 2.856352 2.797937 2.875529 2.630490 2.649363 2.746996 2.682039 2.872663 2.690966 2.735412 2.846649 2.742451 2.872803 2.804890 2.735255 2.887166 2.906286 2.780242 2.973122 2.862650 2.814012 2.753708 2.972205 2.992230 2.739633 3.155838 3.035130 2.977181 2.935165 2.972573 3.206236 2.984337 2.966722 3.079480 2.971268 4.116132 3.404545 5.190432 5.423870 5.297995 5.464704 5.446020 5.357007 5.449035 57.409863 57.406381 57.391894 57.401350 57.391214 57.398010 57.392858 57.392133 57.411768 57.406143 57.406707 57.406401 57.410034 57.407763 57.386832 57.392667 57.399158 57.398178 57.403034 57.397321 57.389010 57.390913 80.070661 105.844742 105.844231 105.841429 105.840275 105.841704 105.840764 105.837478 1.424951540596D+03 PT47144.200S 2017-04-14T22:50:45.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13233 0.85928 0.94853 0.89274 1.17269 1.01562 1.25958 0.31113 0.17410 0.43422 1.13219 0.85946 0.93432 0.90810 1.23164 1.16202 1.08584 0.38944 0.29313 0.25365 1.13233 0.85926 0.95192 0.89917 1.00749 1.12291 1.31712 0.16922 0.32122 0.44016 1.13233 0.85926 0.95356 0.89395 1.11642 1.01504 1.31545 0.30903 0.17840 0.44198 1.13216 0.85956 0.93263 0.88548 1.17971 1.12615 1.18147 0.28420 0.28348 0.37481 1.13247 0.85918 0.97553 0.84084 1.29410 1.08296 1.02196 0.42748 0.20052 0.35843 1.13214 0.85962 0.92712 0.89494 1.04676 1.38191 1.06521 0.23335 0.47500 0.26541 1.15935 0.83088 0.82651 0.75950 1.22343 0.89566 0.91117 0.41525 0.04633 0.02110 1.17430 0.81385 0.72564 0.65320 0.88272 0.81215 0.92509 0.10207 0.00292 0.13897 1.17435 0.81377 0.74329 0.61154 0.92926 0.70610 0.95690 0.03073 0.07492 0.22746 1.17426 0.81373 0.74190 0.43437 0.89864 0.89877 0.83177 -0.09227 -0.02361 0.20653 1.17427 0.81413 0.72779 0.64780 0.86750 0.91219 0.87617 0.09753 0.21768 0.16323 1.17432 0.81382 0.74799 0.41253 0.91087 0.89804 0.79612 -0.27469 -0.10305 0.16105 1.17418 0.81415 0.72160 0.64020 0.89132 0.88693 0.93194 0.10544 0.15932 0.24907 1.17426 0.81366 0.75799 0.37227 0.91222 0.94821 0.78745 -0.16510 -0.22866 0.16517 1.17425 0.81377 0.76247 0.29216 0.86965 0.87690 0.85753 0.02434 -0.03100 0.18415 1.17423 0.81428 0.73493 0.68849 0.94812 0.93422 0.82217 0.21364 0.22339 0.11386 1.17417 0.81368 0.74880 0.45965 0.93439 0.93041 0.82402 0.04272 -0.05470 0.23893 1.17421 0.81402 0.73831 0.56177 0.92824 0.91067 0.83945 0.15864 0.20897 0.25521 1.17416 0.81373 0.76528 0.29671 0.96761 0.78546 0.90085 0.08091 0.03132 0.20514 1.17424 0.81376 0.77314 0.26992 0.77820 0.97714 0.87182 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5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13245 0.85918 0.95440 0.91692 1.15096 0.99646 1.25115 0.34660 0.19093 0.44344 1.13230 0.85942 0.93969 0.91081 1.18332 1.02515 1.22644 0.37870 0.21641 0.42106 1.13242 0.85924 0.95213 0.91936 1.04947 1.11651 1.23552 0.25577 0.34686 0.41636 1.13242 0.85924 0.95413 0.91257 1.11277 0.98907 1.30239 0.35222 0.19462 0.45476 1.13229 0.85944 0.93915 0.90380 1.25899 1.04590 1.13188 0.42978 0.23514 0.35820 1.13251 0.85916 0.97230 0.86546 1.28610 1.04325 1.05316 0.44821 0.20999 0.38806 1.13232 0.85942 0.94155 0.90678 1.03827 1.22356 1.16781 0.27206 0.37846 0.36352 1.15938 0.83091 0.82547 0.76294 1.19760 0.90474 0.91087 0.39845 0.06731 0.04368 1.17435 0.81387 0.72390 0.68506 0.87546 0.79204 0.92992 0.08774 0.00087 0.15302 1.17446 0.81374 0.74296 0.63427 0.90174 0.70349 0.93952 0.04787 0.07647 0.19692 1.17429 0.81378 0.74003 0.47197 0.89119 0.88138 0.83828 -0.12245 -0.03144 0.16868 1.17432 0.81415 0.72819 0.65235 0.85301 0.92773 0.85064 0.09567 0.24173 0.13591 1.17437 0.81385 0.74813 0.43577 0.90050 0.88041 0.80298 -0.25079 -0.07055 0.13598 1.17423 0.81418 0.72052 0.65898 0.88717 0.87500 0.92291 0.12202 0.15306 0.23182 1.17435 0.81376 0.75468 0.43518 0.88900 0.92116 0.79184 -0.10265 -0.24141 0.16052 1.17436 0.81378 0.76268 0.36171 0.83055 0.90448 0.82059 0.04325 0.05568 0.11311 1.17428 0.81432 0.73366 0.69454 0.94112 0.90810 0.82893 0.22278 0.19665 0.12771 1.17424 0.81383 0.73895 0.50857 0.89160 0.90552 0.84791 -0.00566 -0.08002 0.25188 1.17426 0.81406 0.73876 0.56956 0.92144 0.88727 0.84824 0.16432 0.19553 0.25175 1.17428 0.81386 0.75762 0.35642 0.93412 0.77943 0.87532 0.04437 0.04499 0.19818 1.17439 0.81382 0.76985 0.33715 0.76351 0.92016 0.87681 0.03762 -0.01107 0.12160 1.17460 0.81380 0.79820 0.25595 0.82513 0.87360 0.75210 0.16816 0.05050 0.15719 1.17433 0.81402 0.74896 0.56052 0.90093 0.94608 0.78435 0.09467 0.19219 0.21319 1.17441 0.81380 0.76531 0.35012 0.90185 0.79678 0.83744 0.09675 -0.00344 0.16807 1.17439 0.81402 0.75371 0.56025 0.91229 0.91859 0.77988 0.07466 0.11857 0.22461 1.17442 0.81394 0.76562 0.36044 0.76149 0.93847 0.83827 -0.01138 -0.02411 0.20252 1.17461 0.81398 0.77648 0.61398 0.78498 0.78623 0.92281 0.09382 0.06328 0.17111 1.17436 0.81427 0.74910 0.70217 0.98051 0.66445 0.98651 0.18136 0.05644 0.21620 1.17438 0.81428 0.74966 0.70438 1.00418 0.85426 0.76835 0.20726 0.14526 0.10762 1.17438 0.81431 0.74847 0.69183 0.94538 0.86464 0.81612 0.19607 0.14664 0.12402 0.51226 0.21794 0.51394 0.22366 0.51589 0.25836 0.51876 0.25652 0.51210 0.25299 0.51152 0.26363 0.51286 0.25353 0.51343 0.26404 0.51126 0.27189 0.51169 0.23053 0.50970 0.20922 0.51090 0.23240 0.51397 0.25727 0.51500 0.24531 0.51149 0.24077 0.50917 0.22989 0.51388 0.26142 0.51405 0.25711 0.50420 0.20259 0.51190 0.27016 0.51417 0.25620 0.51286 0.27451 0.50804 0.22656 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O 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 -0.242497 -0.293283 -0.283654 -0.264182 -0.294573 -0.258186 -0.283768 -0.101351 -0.236217 -0.231436 0.174291 -0.473692 0.429356 -0.559897 0.403586 0.119815 -0.642099 -0.046808 -0.565179 0.021414 0.196167 0.130786 -0.429227 0.098931 -0.330967 0.180314 -0.201263 -0.525365 -0.529630 -0.521860 0.269798 0.262400 0.225751 0.224716 0.234908 0.224852 0.233617 0.222530 0.216852 0.257776 0.281075 0.256697 0.228765 0.239687 0.247744 0.260941 0.224707 0.228837 0.293210 0.217948 0.229630 0.212634 0.265399 0.00000 1.47868434e-01 -6.91503321e-01 -1.88441403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3758 -1.7576 -0.4790 1.8601 -168.9002 -156.6423 -170.2176 -3.3099 5.0282 -2.5090 -3.6469 8.6111 -4.9642 -3.3099 5.0282 -2.5090 27.4730 42.3554 60.3214 55.8881 120.1644 -9.3448 -19.5635 20.9744 16.2898 -18.6351 -12386.8837 -3750.5227 -1031.5258 30.0695 -0.4844 135.2933 55.1581 -154.4791 37.7134 -2351.5224 -2095.4262 -805.7082 2.5138 -72.8173 -12.8459 0 -1431.5850514 7.947E-9 2.241E-5 -2.7113465,6.4021176,-3.6907711,-2.4608057,3.7383226,-1.8653848 C01 [X(C22H23N1O7)] 0.1478684 -0.6915033 -0.1884414 @ -0.000025971 0.000009417 -0.000025093 -0.000005668 0.000004310 0.000033553 0.000021725 0.000017294 -0.000013148 0.000008467 0.000005328 -0.000002594 0.000035130 -0.000087322 -0.000057097 -0.000004532 0.000074116 -0.000004820 0.000014049 0.000013112 -0.000041732 0.000023684 0.000039159 -0.000012493 0.000009867 -0.000080714 -0.000017107 -0.000025605 0.000045107 0.000034787 -0.000000694 0.000006963 -0.000005346 -0.000013210 0.000002653 -0.000003502 -0.000010937 0.000002474 -0.000006610 0.000000278 -0.000002137 0.000004893 0.000005820 -0.000003428 -0.000013083 0.000007886 0.000010165 -0.000022680 -0.000013193 0.000002324 0.000006829 0.000026938 0.000012900 -0.000022292 0.000005715 -0.000001152 -0.000000093 -0.000020728 -0.000009890 0.000006294 -0.000001055 -0.000015134 0.000010346 0.000015413 -0.000116049 0.000043065 -0.000001481 0.000000243 0.000011250 -0.000056508 0.000095923 0.000023023 0.000003724 -0.000011085 0.000005568 -0.000009575 -0.000020573 0.000022233 -0.000003646 -0.000002775 0.000002092 -0.000001607 -0.000012459 -0.000010960 0.000035614 0.000031553 0.000061711 -0.000002922 -0.000006864 0.000038148 -0.000006703 0.000006151 0.000000980 0.000005993 -0.000011475 -0.000001704 -0.000000226 0.000000878 -0.000003345 -0.000001376 0.000000884 0.000001493 0.000000604 -0.000001271 -0.000005422 0.000003546 -0.000002101 -0.000003629 -0.000000069 0.000000885 -0.000003347 -0.000000105 0.000000655 -0.000001258 0.000003765 0.000000955 -0.000003791 0.000002280 0.000000627 -0.000001246 0.000004957 -0.000000622 -0.000005544 -0.000006743 0.000004667 -0.000002436 0.000001495 0.000000107 0.000002177 -0.000000660 0.000001810 -0.000001363 -0.000002168 0.000004081 0.000002635 0.000002583 0.000001219 0.000000900 0.000002865 0.000000464 -0.000002300 -0.000000742 -0.000006290 0.000005060 0.000006178 0.000003953 -0.000017551 -0.000024237 -0.000011162 -0.000002456 -0.000004004 -0.000001020 -0.000001536 -0.000002887 0.000004772 -0.000002019 -0.000001326 -0.000001627 0.000000559 390.2378999999997 AuxInfo=1/0/N:17,30,29,28,23,25,14,12,19,27,13,15,26,21,11,18,9,10,24,20,16,22,8,6,7,5,2,4,3,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24.1/rA:53OOOOOO1ONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s9;s8;s11;s12s13;s10;s2s11;s8;s15;s13;s3s16;s4s19s20;s1s6s18;s15;s5s18;s23;s7s24s25;s3s4;s2;s5;s7;s9;s10;s12;s12;s14;s14;s17;s17;s17;s19;s23;s25;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000004544 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H23NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 390.2378999999997 0 1 AuxInfo=1/0/N:17,30,29,28,23,25,14,12,19,27,13,15,26,21,11,18,9,10,24,20,16,22,8,6,7,5,2,4,3,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24.1/rA:53OOOOOO1ONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s9;s8;s11;s12s13;s10;s2s11;s8;s15;s13;s3s16;s4s19s20;s1s6s18;s15;s5s18;s23;s7s24s25;s3s4;s2;s5;s7;s9;s10;s12;s12;s14;s14;s17;s17;s17;s19;s23;s25;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29039.inp" -scrdir="/scratch/" chk=000004544-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000004544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000035 0.020032 0.004699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.021743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3038.2605294893 346 812 346 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C22H23NO7 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 0 390.2378999999997 AuxInfo=1/0/N:17,30,29,28,23,25,14,12,19,27,13,15,26,21,11,18,9,10,24,20,16,22,8,6,7,5,2,4,3,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24.1/rA:53OOOOOO1ONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s9;s8;s11;s12s13;s10;s2s11;s8;s15;s13;s3s16;s4s19s20;s1s6s18;s15;s5s18;s23;s7s24s25;s3s4;s2;s5;s7;s9;s10;s12;s12;s14;s14;s17;s17;s17;s19;s23;s25;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2849405 0.0964930 0.0792197 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 132027 LenC2= 21144 LenP2D= 64364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 2.35D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 328 328 328 328 328 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1431.20189285688 -1431.32244327357 -0.120550416689 -1431.42013586972 -0.097692596150 -1430.58689813861 0.833237731116 -1431.50859676461 -0.921698626006 -1431.57205585345 -0.063459088838 -1431.58388588811 -0.011830034661 -1431.58488002590 -0.000994137791 -1431.58493484201 -0.000054816104 -1431.58495690918 -0.000022067170 -1431.58505075389 -0.000093844710 -1431.58505115365 -0.000000399759 -1431.58505131022 -0.000000156573 -1431.58505177420 -0.000000463981 -1431.58505185583 -0.000000081626 -1431.58505185775 -0.000000001922 -1431.58505185816 -0.000000000412 -1431.58505185819 -0.000000000029 -1431.58505185822 -0.000000000028 -1431.58505186 19 1.424951566685e+03 -9.422185207745e+03 3.527388059712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1823165888. IVT= 384604 IEndB= 384604 NGot= 2818572288 MDV= 1016297189 LenX= 1016297189 LenY= 1016177032 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= 60031 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1822797037. 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= 60031 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.58D-14 1.00D-09 XBig12= 6.41D+02 8.28D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.58D-14 1.00D-09 XBig12= 2.44D+02 1.86D+00. 159 vectors produced by pass 2 Test12= 2.58D-14 1.00D-09 XBig12= 1.08D+00 6.26D-02. 159 vectors produced by pass 3 Test12= 2.58D-14 1.00D-09 XBig12= 6.85D-04 1.21D-03. 117 vectors produced by pass 4 Test12= 2.58D-14 1.00D-09 XBig12= 1.08D-07 2.64D-05. 11 vectors produced by pass 5 Test12= 2.58D-14 1.00D-09 XBig12= 1.23D-11 2.46D-07. 3 vectors produced by pass 6 Test12= 2.58D-14 1.00D-09 XBig12= 3.50D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 767 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.054 3.316 299.925 -30.151 -2.367 171.403 594.004 15.682 610.275 -85.129 -13.719 304.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8513.700S 2017-04-14T23:17:53.000+02:00 -18.80803 -18.80688 -18.79831 -18.79553 -18.78345 -18.78117 -18.75574 -14.00191 -10.02757 -10.01458 -9.98264 -9.97025 -9.96852 -9.96786 -9.96618 -9.96165 -9.94351 -9.93874 -9.93556 -9.93154 -9.92900 -9.92845 -9.92764 -9.91844 -9.91782 -9.91693 -9.91174 -9.91038 -9.90472 -9.90381 -1.02468 -1.00147 -0.97423 -0.95906 -0.94991 -0.93830 -0.93466 -0.85548 -0.79243 -0.78403 -0.72295 -0.71510 -0.70808 -0.69746 -0.67568 -0.66737 -0.64559 -0.63156 -0.62168 -0.62130 -0.60883 -0.57837 -0.57198 -0.56549 -0.54502 -0.54244 -0.51312 -0.50588 -0.48114 -0.47116 -0.46594 -0.46236 -0.45809 -0.45286 -0.44779 -0.43881 -0.43243 -0.42474 -0.42019 -0.41435 -0.41046 -0.40741 -0.39831 -0.39569 -0.39380 -0.38870 -0.38192 -0.37944 -0.37585 -0.37104 -0.36511 -0.36015 -0.35877 -0.35092 -0.34374 -0.34249 -0.33588 -0.33438 -0.33217 -0.32900 -0.32397 -0.31379 -0.30743 -0.30412 -0.30087 -0.29822 -0.28814 -0.28463 -0.26536 -0.26258 -0.25317 -0.24361 -0.23933 -0.22828 -0.22157 -0.19494 -0.18712 -0.18069 -0.17339 -0.08272 -0.04350 -0.02871 -0.02636 0.00326 0.02367 0.02546 0.04155 0.05359 0.05952 0.06265 0.07167 0.07619 0.08321 0.09317 0.09433 0.09840 0.10300 0.10560 0.11036 0.11274 0.12115 0.12345 0.13035 0.13172 0.13523 0.14566 0.14686 0.15055 0.15448 0.16313 0.16563 0.16897 0.17035 0.17645 0.17913 0.18163 0.18376 0.18390 0.18856 0.19030 0.19279 0.19608 0.19756 0.20140 0.20798 0.20953 0.21383 0.22102 0.22389 0.22776 0.23022 0.23805 0.24068 0.24435 0.24750 0.25151 0.25381 0.25556 0.26159 0.27077 0.27351 0.27876 0.28396 0.28926 0.29443 0.29781 0.29992 0.30343 0.31059 0.31345 0.31736 0.32006 0.32584 0.33064 0.33675 0.34102 0.34529 0.34921 0.35411 0.35830 0.36757 0.36991 0.37404 0.37569 0.38343 0.38428 0.38887 0.39593 0.40041 0.40685 0.40971 0.41358 0.42202 0.42371 0.43037 0.44603 0.44875 0.45041 0.45536 0.45782 0.46483 0.47758 0.48327 0.49252 0.49467 0.50741 0.50999 0.51597 0.52862 0.53369 0.54262 0.56606 0.56842 0.57191 0.57679 0.58880 0.60040 0.61714 0.62350 0.62604 0.65268 0.65517 0.66002 0.67677 0.68527 0.69569 0.70434 0.72083 0.72324 0.75547 0.75892 0.77676 0.78269 0.78541 0.79096 0.80503 0.80610 0.81281 0.82118 0.83170 0.83900 0.84484 0.85480 0.86149 0.86727 0.88320 0.89101 0.90075 0.90462 0.91148 0.92302 0.93090 0.94136 0.95828 0.96599 0.96736 0.97819 0.98155 0.99542 1.00889 1.02079 1.03027 1.04026 1.05419 1.05646 1.06906 1.07687 1.08563 1.09315 1.09502 1.10213 1.10709 1.11815 1.12330 1.12763 1.13461 1.14689 1.15051 1.16447 1.17132 1.17672 1.18803 1.19554 1.20087 1.20797 1.21441 1.23728 1.24012 1.25775 1.27352 1.28571 1.29081 1.31214 1.37615 1.41304 1.44461 1.46401 1.53845 1.54661 1.71928 1.74105 1.75659 1.76831 1.77321 1.79876 1.85059 22.26911 22.34433 22.46423 22.50456 22.52373 22.52552 22.52891 22.54258 22.57166 22.57586 22.58896 22.58979 22.60698 22.63187 22.66610 22.68388 22.70216 22.71271 22.72095 22.74448 22.80345 22.82331 31.54264 41.53427 41.54021 41.55221 41.55344 41.56669 41.57558 41.59167 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O 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 -0.242488 -0.293270 -0.283640 -0.264193 -0.294573 -0.258206 -0.283771 -0.101344 -0.236430 -0.231261 0.174427 -0.473671 0.429348 -0.559883 0.403542 0.119739 -0.642073 -0.047019 -0.565114 0.021356 0.196206 0.130795 -0.429170 0.098928 -0.330984 0.180463 -0.201303 -0.525410 -0.529585 -0.521874 0.269841 0.262321 0.225760 0.224705 0.234896 0.224855 0.233621 0.222530 0.216848 0.257775 0.281083 0.256701 0.228779 0.239695 0.247749 0.260956 0.224713 0.228827 0.293196 0.217935 0.229631 0.212636 0.265407 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 29 30 O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.242488 -0.293270 -0.283640 -0.264193 -0.294573 -0.258206 -0.283771 -0.101344 0.033411 0.031060 0.174427 -0.023207 0.429348 -0.100132 0.403542 0.119739 0.030927 -0.047019 -0.307339 0.021356 0.196206 0.130795 -0.148087 0.098928 -0.074283 0.180463 0.267171 0.208008 0.210373 0.185800 0.00000 1.56642598e-01 6.81031597e-01 2.17324123e-01 3.56053957e+02 3.31569595e+00 2.99925316e+02 -3.01513130e+01 -2.36741034e+00 1.71402756e+02 -1.8217 0.0005 0.0006 0.0009 4.2261 5.8953 17.0286 30.3087 34.7795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9846 30.2973 34.7714 63.7030 66.1416 73.5799 94.3081 98.7246 100.0875 111.4625 127.1734 132.7384 139.9068 147.9425 151.1933 166.6116 173.9728 193.1163 197.3030 206.0678 217.3591 220.2558 237.6897 240.9241 275.2156 285.7443 298.9381 305.9856 313.6209 337.5151 350.2019 369.3042 385.3153 427.3686 441.2224 463.8021 467.4103 499.2197 503.9978 523.3101 526.3615 533.0720 565.0457 583.2995 595.3364 602.7137 628.1908 636.8022 683.6989 691.9424 704.7293 705.7441 735.0061 747.6337 770.8579 772.4495 796.7959 829.5639 837.9445 847.4057 849.2693 862.4191 910.7908 919.7014 921.5098 942.3171 952.0338 959.1120 967.6626 977.9933 1005.5022 1007.0919 1028.5304 1040.4736 1045.4121 1054.9514 1076.2961 1080.7673 1110.0396 1119.0824 1120.5877 1122.2656 1124.0512 1138.8510 1144.0037 1155.1396 1158.3438 1160.0869 1176.6324 1178.6247 1190.9570 1201.4500 1212.7998 1216.5136 1237.2726 1260.1932 1270.0014 1278.6497 1290.9835 1321.3480 1324.7478 1350.2657 1358.3929 1361.8693 1371.6197 1400.7126 1407.3620 1420.3945 1420.9357 1435.3575 1442.4403 1445.4559 1451.3625 1454.9172 1456.6931 1458.4824 1464.0198 1465.1677 1469.6869 1471.4764 1472.1702 1480.8260 1484.5868 1490.1797 1491.1748 1586.8289 1595.8687 1608.8537 1625.2140 1663.0625 2906.3968 2963.9409 2976.4744 2983.7395 2984.6882 2991.9239 2996.7591 3022.5099 3023.7958 3025.1857 3044.5013 3053.9146 3078.5327 3086.0864 3097.2796 3105.1883 3121.7282 3129.9607 3131.3839 3132.8485 3156.1294 3166.5596 3177.4020 6.3799 5.2004 4.5673 3.5073 4.3734 2.6899 2.4914 3.9214 2.8093 2.7529 3.4382 2.2944 1.8392 3.4829 1.8725 1.9649 1.9922 3.1807 3.6959 1.2355 3.3269 2.8654 3.7113 5.5377 3.7803 6.6802 4.8538 5.8565 4.2039 4.6749 5.2354 4.9799 4.4970 5.5134 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