Gaussian 09 GINC-KIMIK2077 CBGUSER 000298396 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.2295999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,11,16,18,17,19,7,9,10,8,14,15,5,6,12,13,4,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,23.1/rA:48OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s4;s6s8;s4;s7s10;s1s2;s3s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4128.inp" -scrdir="/scratch/" chk=000298396.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000298396 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 2 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 (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 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 6 12 12 13 38 5 8 10 6 7 26 9 27 11 28 29 9 30 31 32 33 11 34 35 36 37 13 14 15 16 18 17 19 20 39 21 40 22 41 23 42 24 43 25 44 24 45 25 46 47 48 1.4689 1.3688 1.2055 1.4337 0.9918 1.5079 1.4993 1.5016 1.555 1.5407 1.1183 1.5319 1.109 1.5367 1.102 1.109 1.5395 1.1128 1.1056 1.1074 1.1017 1.5399 1.1072 1.11 1.1018 1.1046 1.553 1.5193 1.5217 1.4018 1.402 1.4015 1.4013 1.3971 1.0931 1.3972 1.092 1.3974 1.0927 1.3975 1.0925 1.3988 1.0889 1.3986 1.0889 1.3984 1.0886 1.3988 1.0892 1.0886 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 5 5 8 4 4 4 6 6 7 1 1 1 5 5 9 5 5 5 11 11 28 4 4 4 9 9 30 6 6 6 8 8 32 4 4 4 11 11 34 7 7 7 10 10 36 1 1 2 3 3 3 12 12 14 13 13 16 13 13 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 38 8 10 10 6 7 26 7 26 26 5 9 27 9 27 27 11 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 2 13 13 12 14 15 14 15 15 16 18 18 17 19 19 20 39 39 21 40 40 22 41 41 23 42 42 24 43 43 25 44 44 24 45 45 25 46 46 22 47 47 23 48 48 119.038 110.5914 108.2974 108.2375 114.0844 107.2545 108.1699 106.2305 115.3714 109.0476 110.3311 110.0778 104.73 108.1287 107.295 112.3765 113.946 105.9623 111.222 111.5729 111.6556 110.5695 105.9569 108.7083 106.1175 112.5688 110.6645 111.8509 106.7747 105.2563 109.9554 112.0098 111.4359 112.0383 106.2335 107.2 113.221 106.6189 110.9468 111.5208 107.3063 106.1467 111.4863 110.5849 111.5886 110.5686 106.5324 122.997 107.5361 129.4324 107.5713 105.5266 110.6564 111.7006 109.7981 111.4491 120.591 119.3397 120.052 118.8778 121.0888 120.0105 119.7812 120.3348 119.8785 119.9477 119.6037 120.4462 119.8711 119.6928 120.4351 119.8067 120.4747 119.7183 120.2297 119.7205 120.0497 120.0831 119.8615 120.0547 120.1311 119.8015 120.0674 120.2143 119.7568 120.0287 119.9347 120.017 120.0482 119.9325 120.0423 120.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 12 12 12 6 6 38 38 38 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 4 4 4 7 7 7 26 26 26 4 4 4 6 6 6 26 26 26 1 1 1 5 5 5 27 27 27 5 5 5 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 1 1 1 2 2 2 3 3 12 12 15 15 3 3 12 12 14 14 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 14 14 39 39 15 15 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 45 19 19 46 46 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 12 12 13 13 13 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 5 9 27 2 13 12 14 15 6 7 26 6 7 26 9 30 31 9 30 31 11 34 35 11 34 35 1 9 27 1 9 27 1 9 27 11 28 29 11 28 29 11 28 29 8 32 33 8 32 33 8 32 33 10 36 37 10 36 37 10 36 37 6 32 33 6 32 33 6 32 33 7 36 37 7 36 37 7 36 37 3 14 15 3 14 15 16 18 16 18 16 18 17 19 17 19 17 19 20 39 20 39 22 41 22 41 21 40 21 40 23 42 23 42 24 43 24 43 25 44 25 44 24 45 24 45 25 46 25 46 22 47 22 47 23 48 23 48 20 47 20 47 21 48 21 48 -102.5987 142.3534 20.5056 -6.7687 175.1854 52.8746 172.2494 -67.0643 -1.718 -126.7589 114.7907 122.4419 -2.599 -121.0495 12.3708 -106.6864 136.8627 -108.2172 132.7256 16.2747 14.6283 -108.0577 134.1758 135.2497 12.5637 -105.2028 -122.9405 -9.5283 116.4797 -2.3646 111.0476 -122.9445 122.4229 -124.1649 1.8431 -10.3973 -131.9189 110.0039 -130.4734 108.005 -10.0722 105.4086 -16.1131 -134.1903 133.5929 13.4579 -104.418 16.616 -103.5189 138.6052 -108.4519 131.4131 13.5372 19.0562 140.7663 -100.9066 140.2987 -97.9912 20.3359 -101.9954 19.7147 138.0418 -18.0066 101.1456 -139.9772 98.1593 -142.6886 -23.8114 -142.9217 -23.7696 95.1076 -20.9708 -142.6155 99.0026 103.1155 -18.5292 -136.9112 -137.3235 101.0318 -17.3501 -21.4057 -136.7607 99.0763 160.7163 45.3613 -78.8017 -162.7265 18.7867 -46.1246 135.3885 77.1067 -101.3802 -23.238 158.5033 -141.833 39.9083 93.8578 -84.4009 -178.4496 2.4048 0.0266 -179.1191 178.5293 -1.8408 0.0341 179.664 -179.1029 0.3397 -0.825 178.6176 179.0103 -0.7814 0.7712 -179.0205 0.0127 -179.8983 179.1623 -0.7488 0.3402 -179.9607 -179.0976 0.6015 -0.1343 179.895 -179.7614 0.2679 -0.234 179.9186 179.5593 -0.2882 -0.1127 179.9519 179.7981 -0.1373 0.1969 179.9526 -179.5016 0.2541 0.1736 -179.891 -179.8558 0.0796 -0.2502 179.9941 179.5969 -0.1589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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= 19306 NPrTT= 98497 LenC2= 16767 LenP2D= 52140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.96D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00238 0.00358 0.00416 0.00479 0.00525 0.00905 0.01119 0.01342 0.01449 0.01478 0.01978 0.02076 0.02092 0.02094 0.02099 0.02105 0.02107 0.02108 0.02110 0.02110 0.02113 0.02115 0.02117 0.02117 0.02117 0.02119 0.02225 0.02487 0.02788 0.02960 0.03185 0.03988 0.04076 0.04672 0.04799 0.04966 0.05112 0.05291 0.05438 0.05783 0.05957 0.06079 0.06106 0.06367 0.06581 0.06632 0.06796 0.06982 0.07423 0.07826 0.07894 0.08354 0.08385 0.08986 0.09139 0.09321 0.10476 0.11263 0.13759 0.15923 0.15990 0.15995 0.15997 0.16000 0.16000 0.16001 0.16010 0.16014 0.16022 0.16112 0.17078 0.17603 0.19221 0.19893 0.20089 0.21961 0.21999 0.22017 0.22027 0.22959 0.23581 0.23844 0.24416 0.24843 0.25573 0.26244 0.26520 0.27257 0.27467 0.27966 0.28562 0.29366 0.29791 0.30537 0.30951 0.31243 0.31658 0.32256 0.32377 0.32607 0.32691 0.32859 0.32887 0.33012 0.33090 0.33238 0.33457 0.33495 0.33528 0.34359 0.34556 0.34597 0.34789 0.34907 0.34937 0.34945 0.34947 0.34973 0.34977 0.35459 0.37026 0.40978 0.41720 0.41832 0.41955 0.42167 0.45474 0.45533 0.45568 0.45674 0.45880 0.45892 0.46076 0.46612 0.49253 0.51963 0.94641 RFO step: Lambda=-1.14133395D-07. 1 2 0.00139608 0.00000100 0.00000129 0.00000118 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 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 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2.94226 2.92024 2.93842 2.67626 2.67453 2.67901 2.67770 2.66752 2.06702 2.66656 2.06744 2.67110 2.06483 2.67200 2.07009 2.67282 2.07069 2.67339 2.07109 2.67025 2.07120 2.66928 2.07092 2.07108 2.07075 2.03779 1.87529 1.88231 1.89282 2.03391 1.84053 1.84451 1.92145 2.03671 1.88948 1.92735 1.98912 1.88770 1.86069 1.84360 1.91921 1.96582 1.80565 1.95674 1.92927 1.97550 1.91765 1.87912 1.84110 1.91999 1.93090 1.92325 1.97001 1.87890 1.78005 1.90519 1.97156 1.92525 1.98582 1.89329 1.79790 1.96589 1.93099 1.91657 1.96935 1.88396 1.78935 1.96916 1.92930 1.96438 1.91683 1.89343 2.15278 1.92285 2.20670 1.91443 1.86825 1.91721 1.91137 1.90051 1.95180 2.10616 2.09191 2.08493 2.05224 2.14949 2.08108 2.09824 2.09694 2.08801 2.10129 2.07205 2.10983 2.09773 2.07327 2.11213 2.09812 2.10032 2.08475 2.10010 2.08765 2.09543 2.09957 2.08876 2.09486 2.09999 2.08779 2.09540 2.10156 2.08609 2.09553 2.08536 2.09805 2.09977 2.08474 2.09911 2.09934 -1.31363 2.92514 0.80696 0.01024 -3.08946 0.64004 2.71236 -1.44831 -0.16378 -2.33106 1.87071 2.05325 -0.11402 -2.19544 0.51251 -1.56134 2.64818 -1.61974 2.58959 0.51593 0.51582 -1.54797 2.62490 2.64256 0.57877 -1.53155 -2.31804 -0.24829 1.87732 -0.27720 1.79255 -2.36503 1.90901 -2.30443 -0.17882 -0.33145 -2.46584 1.72061 -2.37010 1.77870 -0.31803 1.74607 -0.38832 -2.48505 2.67616 0.63927 -1.46857 0.54004 -1.49685 2.67849 -1.55523 2.69107 0.58322 0.63910 2.75639 -1.40322 2.76093 -1.40497 0.71861 -1.42107 0.69622 2.81980 -0.65079 1.37154 -2.77947 1.42089 -2.83998 -0.70779 -2.76113 -0.73881 1.39337 -0.71152 -2.83208 1.33970 1.38651 -0.73405 -2.84546 -2.79419 1.36843 -0.74298 -0.32959 -2.37509 1.76895 2.85550 0.81001 -1.32914 2.95937 -0.20295 -1.24951 1.87135 0.85879 -2.30353 -0.53517 2.63612 -2.63200 0.53929 1.53658 -1.57531 3.11748 -0.02383 -0.00347 3.13841 -3.12335 0.03026 -0.00223 -3.13180 -3.11429 0.03403 -0.00119 -3.13605 3.11654 -0.02657 0.00511 -3.13800 0.00502 -3.13941 -3.13686 0.00190 -0.00258 3.13889 3.13214 -0.00958 0.00643 -3.13519 3.13573 -0.00589 -0.00531 3.13703 3.13779 -0.00306 -0.00084 3.13768 -3.13958 -0.00106 0.00242 -3.13896 -3.13905 0.00275 -0.00488 3.13979 3.13675 -0.00177 0.00151 -3.14029 -3.14082 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.005081 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.187109e-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 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 6 12 12 13 38 5 8 10 6 7 26 9 27 11 28 29 9 30 31 32 33 11 34 35 36 37 13 14 15 16 18 17 19 20 39 21 40 22 41 23 42 24 43 25 44 24 45 25 46 47 48 1.4962 1.3946 1.2485 1.4658 0.9929 1.513 1.4888 1.4932 1.5773 1.5549 1.1042 1.5386 1.1049 1.5508 1.1022 1.1055 1.5548 1.1079 1.1034 1.1061 1.1028 1.5426 1.1186 1.1049 1.1037 1.105 1.557 1.5453 1.555 1.4162 1.4153 1.4177 1.417 1.4116 1.0938 1.4111 1.094 1.4135 1.0927 1.414 1.0954 1.4144 1.0958 1.4147 1.096 1.413 1.096 1.4125 1.0959 1.096 1.0958 -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 = 0.0001|-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 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 6 13 5 5 8 4 4 4 6 6 7 1 1 1 5 5 9 5 5 5 11 11 28 4 4 4 9 9 30 6 6 6 8 8 32 4 4 4 11 11 34 7 7 7 10 10 36 1 1 2 3 3 3 12 12 14 13 13 16 13 13 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 38 8 10 10 6 7 26 7 26 26 5 9 27 9 27 27 11 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 2 13 13 12 14 15 14 15 15 16 18 18 17 19 19 20 39 39 21 40 40 22 41 41 23 42 42 24 43 43 25 44 44 24 45 45 25 46 46 22 47 47 23 48 48 116.7642 107.437 107.8488 108.4477 116.5339 105.4559 105.6869 110.0971 116.6843 108.2704 110.4172 113.9554 108.1648 106.6168 105.63 109.9663 112.6278 103.4491 112.1144 110.5392 113.1919 109.8754 107.6646 105.4838 110.0098 110.6352 110.1921 112.872 107.6542 101.9847 109.1646 112.9636 110.3055 113.7808 108.4769 103.0174 112.6316 110.6391 109.8084 112.8399 107.9402 102.5223 112.8306 110.5341 112.5564 109.8246 108.4821 123.3402 110.1725 126.4388 109.6953 107.0202 109.8495 109.5374 108.8891 111.8232 120.6841 119.848 119.4577 117.5873 123.1523 119.239 120.2188 120.1484 119.6328 120.3936 118.7198 120.8855 120.192 118.7899 121.0145 120.2127 120.3409 119.4464 120.3273 119.6134 120.0591 120.2966 119.6774 120.0261 120.3199 119.6217 120.0584 120.4098 119.5249 120.0653 119.483 120.2092 120.3075 119.4476 120.2696 120.2828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 12 12 12 6 6 38 38 38 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 4 4 4 7 7 7 26 26 26 4 4 4 6 6 6 26 26 26 1 1 1 5 5 5 27 27 27 5 5 5 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 1 1 1 2 2 2 3 3 12 12 15 15 3 3 12 12 14 14 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 14 14 39 39 15 15 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 45 19 19 46 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 12 12 13 13 13 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 5 9 27 2 13 12 14 15 6 7 26 6 7 26 9 30 31 9 30 31 11 34 35 11 34 35 1 9 27 1 9 27 1 9 27 11 28 29 11 28 29 11 28 29 8 32 33 8 32 33 8 32 33 10 36 37 10 36 37 10 36 37 6 32 33 6 32 33 6 32 33 7 36 37 7 36 37 7 36 37 3 14 15 3 14 15 16 18 16 18 16 18 17 19 17 19 17 19 20 39 20 39 22 41 22 41 21 40 21 40 23 42 23 42 24 43 24 43 25 44 25 44 24 45 24 45 25 46 25 46 22 47 22 47 23 48 23 48 20 47 20 47 21 48 21 -75.2299 167.637 46.2722 0.5838 -177.0294 36.6974 155.4513 -82.9588 -9.3552 -133.5218 107.2296 117.669 -6.4976 -125.7462 29.3495 -89.4705 151.7123 -92.8156 148.3644 29.5473 29.5288 -88.7144 150.3791 151.3798 33.1366 -87.7699 -132.8494 -14.2596 107.5237 -15.9174 102.6724 -135.5443 109.3293 -132.0809 -10.2976 -19.0204 -141.3131 98.5531 -135.8254 101.882 -18.2518 100.0163 -22.2763 -142.4101 153.3466 36.6446 -84.1296 30.9671 -85.7348 153.4909 -89.0836 154.2145 33.4402 36.6322 157.954 -80.3792 158.2033 -80.4749 41.1919 -81.4047 39.9171 161.5839 -37.2927 78.5806 -159.2567 81.4056 -162.7211 -40.5583 -158.2068 -42.3335 79.8292 -40.7628 -162.2724 76.7545 79.4401 -42.0695 -163.0425 -160.0988 78.3916 -42.5814 -18.8629 -136.051 101.3793 163.6157 46.4276 -76.1421 169.632 -11.5386 -71.5118 107.3177 49.2941 -131.8764 -30.65 151.0491 -150.797 30.9021 88.021 -90.2799 178.6359 -1.3459 -0.1981 179.8201 -178.9744 1.7113 -0.1305 -179.4448 -178.4316 1.9485 -0.0618 -179.6817 178.561 -1.529 0.2868 -179.8032 0.2898 -179.8745 -179.7283 0.1074 -0.15 179.8433 179.4615 -0.5451 0.3704 -179.6336 179.6692 -0.3348 -0.3026 179.7393 179.7866 -0.1716 -0.0509 179.7746 -179.8859 -0.0604 0.1363 -179.8491 -179.857 0.1576 -0.2785 179.8962 179.7255 -0.0998 0.0894 -179.9252 -179.9527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:24,25,20,22,21,23,11,16,18,17,19,7,9,10,8,14,15,5,6,12,13,4,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,23.1/rA:48OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s4;s6s8;s4;s7s10;s1s2;s3s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327571 0.000000 2.570888 3.656678 0.000000 3.661436 4.687029 5.899896 0.000000 2.577417 3.216366 4.837058 1.512979 0.000000 1.496235 2.770118 4.053268 2.459463 1.577308 0.000000 2.908321 3.526629 4.429892 2.445197 1.554903 2.666156 0.000000 3.690353 5.085550 6.015248 1.488822 2.426220 2.403832 3.589144 0.000000 2.457958 4.258676 4.692241 2.422811 2.482553 1.538645 3.502243 1.554816 0.000000 4.288547 5.523824 6.060713 1.493166 2.438934 3.479275 2.412889 2.536205 3.291833 0.000000 4.258501 5.043751 5.707045 2.376281 2.438139 3.767670 1.550840 3.718375 4.140420 1.542575 0.000000 1.394580 1.248524 2.472023 4.589078 3.218143 2.462288 3.340995 4.840405 3.744937 5.245546 4.869465 0.000000 2.422092 2.508419 1.465778 5.907344 4.606723 3.821997 4.392588 6.107064 4.847279 6.337100 5.867269 1.556963 0.000000 3.620165 3.006526 2.421227 6.672110 5.278995 4.886981 4.723329 7.152489 6.065457 6.950406 6.152152 2.534003 1.545268 0.000000 3.331150 3.211964 2.472770 6.945671 5.684992 4.607915 5.759341 6.895224 5.514539 7.560595 7.253004 2.531786 1.555048 2.567607 0.000000 4.524656 3.148526 3.752359 7.396738 5.914638 5.597014 5.491373 7.934370 6.935126 7.824426 6.946231 3.206191 2.574328 1.416241 3.061717 0.000000 4.336810 4.602552 2.799841 7.996967 6.837029 5.693389 6.815394 7.837621 6.362648 8.491456 8.239249 3.788766 2.543577 3.357677 1.417663 3.959168 0.000000 4.305915 4.103769 2.697280 7.009610 5.733931 5.573403 4.819586 7.623794 6.618011 6.986510 6.042442 3.522371 2.562793 1.415305 3.735361 2.445463 4.201323 0.000000 3.837212 3.124214 3.763803 7.192169 5.908124 4.785000 6.266424 7.074599 5.786292 8.040590 7.792777 2.934271 2.614585 3.452157 1.416989 3.434095 2.445415 4.799499 0.000000 5.758160 4.303702 4.862224 8.327705 6.853875 6.767769 6.230688 9.027882 8.137385 8.629773 7.562957 4.477219 3.872167 2.451677 4.411017 1.411598 5.137700 2.822753 4.766732 0.000000 5.479433 5.602811 4.185883 9.104618 7.971436 6.716447 8.098096 8.809541 7.312323 9.707411 9.537963 4.939512 3.855815 4.603033 2.454623 4.932023 1.411096 5.504288 2.823789 6.042327 0.000000 5.591969 5.047855 4.105438 7.992221 6.704567 6.752985 5.654544 8.761821 7.873695 7.885087 6.749959 4.712002 3.865978 2.452171 4.901872 2.822649 5.324536 1.413486 5.826849 2.442234 6.514824 0.000000 5.093414 4.471828 4.883094 8.407355 7.192086 5.966396 7.643637 8.137925 6.815895 9.316296 9.156640 4.320758 3.904181 4.675137 2.454309 4.525735 2.821027 5.975652 1.413974 5.734995 2.441610 6.934465 0.000000 6.216196 5.135352 5.009791 8.604176 7.214238 7.282603 6.308808 9.408884 8.560354 8.662746 7.478477 5.106713 4.383669 2.838594 5.182092 2.451418 5.727611 2.451776 5.820196 1.414405 6.756164 1.413037 6.838943 0.000000 5.802263 5.556161 5.059447 9.293355 8.132265 6.839616 8.466529 8.949640 7.518820 10.084742 9.954166 5.160218 4.395586 5.153525 2.842028 5.177173 2.450859 6.278653 2.452862 6.312114 1.414700 7.240020 1.412530 7.261591 0.000000 3.213114 3.061235 5.481279 2.157888 1.104206 2.190710 2.198843 3.077462 3.293003 3.223424 3.030272 3.481145 4.974113 5.500543 5.957764 5.878741 7.229598 6.084995 5.960334 6.746361 8.298194 6.932569 7.221598 7.234949 8.300634 0.000000 2.098817 2.540269 4.596041 3.110652 2.213343 1.104896 3.479359 2.921000 2.212777 4.354960 4.618542 2.608348 4.058198 5.128863 4.557197 5.599814 5.743215 6.034655 4.399963 6.809773 6.608727 7.175616 5.482647 7.519055 6.502293 2.308398 0.000000 3.335064 3.231158 4.576763 3.338559 2.218804 3.285456 1.102248 4.530190 4.396666 3.392198 2.228549 3.303026 4.288490 4.288412 5.687256 4.855966 6.817263 4.380744 6.134863 5.431980 8.102516 5.018798 7.540061 5.510673 8.423626 2.388352 3.876885 0.000000 2.445416 3.573644 3.519391 3.028693 2.201335 2.704624 1.105453 3.853653 3.385757 2.827225 2.189252 3.010721 3.765024 4.193058 5.184299 5.192625 6.086911 4.166836 5.903845 6.002458 7.414451 5.147678 7.266096 5.989030 7.934563 3.042953 3.663471 1.782263 0.000000 4.253007 5.304565 6.723677 2.138409 2.926881 2.823395 4.319952 1.107878 2.198633 3.415012 4.512357 5.260093 6.629969 7.696991 7.263952 8.333083 8.274809 8.313944 7.230416 9.449284 9.137865 9.437724 8.203991 9.961272 9.110340 3.223905 2.924663 5.126648 4.720113 0.000000 4.507399 6.109618 6.623851 2.142901 3.352870 3.383087 4.265123 1.103420 2.229040 2.631803 4.073405 5.754189 6.907359 7.972308 7.712005 8.850824 8.542268 8.327060 7.985632 9.932816 9.514545 9.474953 9.017406 10.222794 9.736143 4.074157 3.977738 5.288829 4.431599 1.785049 0.000000 2.517454 4.668286 4.255775 2.828914 2.928548 2.169838 3.480320 2.198734 1.106071 3.191224 4.013378 3.907661 4.737566 5.936219 5.523096 6.983138 6.200077 6.290391 6.051496 8.150536 7.233411 7.570448 7.105224 8.415222 7.643683 3.926272 3.076473 4.456164 3.069414 3.099094 2.481048 0.000000 2.947525 4.669636 5.041135 3.395701 3.439405 2.215328 4.544016 2.239757 1.102819 4.341162 5.240873 4.153325 5.156654 6.520220 5.522261 7.342041 6.275520 7.204026 5.658991 8.629492 7.048523 8.516437 6.503996 9.159904 7.155576 4.090141 2.464578 5.371359 4.377523 2.485699 2.754409 1.792418 0.000000 4.151260 5.784746 5.648010 2.183153 2.971644 3.590408 2.813117 2.690424 3.095807 1.118571 2.190932 5.266961 6.166743 6.886970 7.365435 7.916521 8.141643 6.840126 7.987760 8.780334 9.358888 7.830566 9.225350 8.747356 9.854907 3.949736 4.595353 3.880699 2.783910 3.743159 2.543509 2.640657 4.096727 0.000000 5.363522 6.526050 7.153476 2.147850 3.359325 4.445064 3.399004 3.037581 4.109943 1.104859 2.218862 6.320154 7.439466 8.025704 8.653215 8.867652 9.586181 8.024661 9.095101 9.625888 10.789472 8.862680 10.356330 9.628721 11.145664 3.963641 5.230520 4.273955 3.891504 3.752693 2.849162 4.057574 5.077506 1.798128 0.000000 4.808668 5.710324 5.805637 3.358631 3.413523 4.581683 2.225176 4.571897 4.864520 2.214435 1.103661 5.396315 6.157780 6.311677 7.622451 7.204632 8.488448 5.952470 8.321925 7.711603 9.839709 6.564928 9.697880 7.425080 10.390438 4.064788 5.515037 2.746528 2.457414 5.462392 4.770823 4.511607 5.961673 2.460249 2.719005 0.000000 5.015116 5.398374 6.577190 2.753697 2.850415 4.371759 2.197309 4.223323 4.869709 2.180956 1.104952 5.462406 6.560752 6.716544 7.929686 7.334034 9.009908 6.649056 8.343590 7.839353 10.289523 7.210279 9.713570 7.786120 10.611449 3.061641 5.048275 2.479544 3.090062 4.820758 4.622286 4.921126 5.942516 3.090959 2.462344 1.792251 0.000000 2.038244 3.709030 0.992854 5.303689 4.396535 3.443877 4.201388 5.240117 3.849922 5.519742 5.407486 2.460574 2.001612 3.245863 2.819051 4.507781 3.189816 3.600143 3.945772 5.694544 4.464014 5.009665 5.030880 5.907462 5.250306 5.146738 4.058332 4.570285 3.285053 5.961497 5.794399 3.366112 4.142788 5.032794 6.597684 5.585778 6.334599 0.000000 4.545224 2.866251 4.165409 7.455000 5.958888 5.493855 5.816128 7.876070 6.864832 8.079298 7.327250 3.162835 2.780792 2.181329 2.831405 1.093809 3.883556 3.439281 2.742666 2.171607 4.649219 3.916427 3.754171 3.438988 4.602527 5.805689 5.285648 5.226331 5.614230 8.140477 8.851903 7.061917 7.149090 8.223432 9.116340 7.727627 7.673261 4.778344 0.000000 4.491312 5.078100 2.415037 8.083517 6.989839 5.938516 6.771762 7.973871 6.498902 8.390273 8.105515 4.103456 2.696530 3.373745 2.167321 4.246815 1.094043 3.854255 3.430437 5.301792 2.184733 4.991079 3.914969 5.622791 3.447289 7.506633 6.181598 6.819996 5.918045 8.539939 8.586606 6.152061 6.506529 7.936896 9.480963 8.217610 8.946888 2.913266 4.437829 0.000000 4.130431 4.514656 2.266442 6.747743 5.625391 5.434045 4.633166 7.296716 6.266517 6.568376 5.727977 3.692883 2.737704 2.164849 3.994911 3.429055 4.287894 1.092671 5.221486 3.915303 5.653886 2.187114 6.392233 3.447382 6.580491 6.161800 6.058832 4.414858 3.794928 8.090797 7.884231 5.773757 6.875207 6.269767 7.598309 5.519329 6.469964 3.098851 4.333947 3.723957 0.000000 3.629790 2.391186 4.154459 6.638920 5.311392 4.320556 5.788175 6.616883 5.489337 7.592961 7.312514 2.617256 2.843344 3.562398 2.185422 3.357493 3.442909 4.962016 1.095447 4.660449 3.919173 5.921771 2.173077 5.804229 3.440017 5.195273 3.779802 5.585768 5.612149 6.676051 7.605060 5.912451 5.436893 7.685335 8.610890 7.941293 7.747769 4.275132 2.523873 4.339758 5.464873 0.000000 6.562960 4.839562 5.853037 9.024117 7.529376 7.467009 7.009876 9.736445 8.896172 9.417312 8.336491 5.221106 4.745919 3.441457 5.083357 2.173010 5.834332 3.918501 5.180161 1.095763 6.569595 3.437204 6.001628 2.180334 6.650696 7.283451 7.379703 6.146746 6.895104 10.066058 10.689278 9.004988 9.350877 9.649397 10.386463 8.548697 8.509979 6.651189 2.493889 6.124754 5.011017 4.982531 0.000000 6.342947 6.637743 4.804042 9.962577 8.883731 7.616406 8.946089 9.621989 8.093826 10.486152 10.341278 5.898800 4.716729 5.388315 3.444554 5.782829 2.173424 6.111057 3.919749 6.789659 1.095975 7.067789 3.436619 7.377945 2.180421 9.277062 7.576409 8.986684 8.186723 9.995475 10.256097 7.917585 7.799418 10.053011 11.564169 10.570499 11.143389 5.087325 5.599267 2.515380 6.165841 5.015140 7.330607 0.000000 6.302628 5.984664 4.709294 8.468563 7.287676 7.444101 6.080536 9.294985 8.464156 8.174700 6.986802 5.577256 4.736839 3.442115 5.828286 3.918661 6.124062 2.175020 6.842132 3.437668 7.327951 1.096034 7.940587 2.179320 8.160430 7.589860 7.973683 5.488106 5.531403 10.047917 9.923167 8.054283 9.165127 8.065761 9.099366 6.631180 7.456772 5.584809 5.012442 5.639687 2.518287 6.969906 4.346419 7.782776 0.000000 5.739614 4.874967 5.858176 8.801934 7.606013 6.406646 8.201683 8.501418 7.279037 9.831968 9.706371 4.957939 4.786029 5.497512 3.443442 5.158198 3.916890 6.853748 2.174286 6.298331 3.437142 7.746178 1.095882 7.513224 2.178811 7.502819 5.756480 8.066934 7.944548 8.428143 9.419820 7.705450 6.903130 9.828337 10.833861 10.332634 10.179832 5.953128 4.239128 5.010796 7.337587 2.492559 6.406778 4.345940 8.787750 0.000000 7.267619 6.113790 6.069558 9.473990 8.105862 8.283308 7.133085 10.357724 9.575554 9.470915 8.199980 6.163047 5.479628 3.934565 6.243734 3.444512 6.739717 3.445818 6.830604 2.182118 7.706443 2.181938 7.790422 1.095972 8.193508 8.074456 8.516249 6.270329 6.874167 10.908284 11.164470 9.427422 10.208092 9.595756 10.391111 8.085209 8.422947 6.972832 4.343153 6.613231 4.356667 6.789918 2.514714 8.278870 2.515096 8.418590 0.000000 6.832167 6.565856 6.117486 10.265063 9.136765 7.806317 9.531125 9.846314 8.420747 11.098684 11.014351 6.223871 5.491229 6.210954 3.937825 6.151783 3.444251 7.318541 3.446333 7.213003 2.182886 8.227210 2.181071 8.187389 1.095797 9.278508 7.408257 9.495215 9.009988 9.947733 10.616515 8.572970 7.968005 10.860625 12.147301 11.467154 11.665535 6.280211 5.529953 4.355427 7.626496 4.343961 7.459842 2.515480 9.137557 2.514129 9.072766 0.000000 0.3173577 0.1503262 0.1163576 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= 285 287 287 287 287 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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= 19306 NPrTT= 98497 LenC2= 16647 LenP2D= 51556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.22D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 286 287 287 287 287 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1092.54625102197 -1092.69574373005 -0.149492708081 -1092.84313786479 -0.147394134745 -1091.79416690407 1.048970960729 -1092.87682754009 -1.082660636022 -1092.98328806181 -0.106460521724 -1092.98595822452 -0.002670162708 -1092.98647371045 -0.000515485932 -1092.98653440086 -0.000060690405 -1092.98655184523 -0.000017444372 -1092.98671494401 -0.000163098783 -1092.98672377013 -0.000008826112 -1092.98672094927 0.000002820860 -1092.98672410727 -0.000003158001 -1092.98672420370 -0.000000096437 -1092.98672420458 -0.000000000880 -1092.98672420475 -0.000000000167 -1092.98672420482 -0.000000000065 -1092.98672420 18 1.088579055449e+03 -6.981082930280e+03 2.582704218744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 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. -2.52447990e-01 7.62282746e-01 -5.52236136e-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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004398947 0.006597958 -0.007061981 0.011503724 -0.009968890 0.067479746 -0.005169331 -0.002278582 -0.025149779 0.011961476 0.008112644 -0.019900799 -0.009173938 -0.008457675 0.017576195 0.000058277 0.006502509 0.002973351 0.011116599 -0.001970327 -0.003547650 -0.016773986 0.000010866 0.015708523 -0.004062009 0.007889109 -0.000414004 -0.013783767 -0.005315865 0.004217440 -0.005002115 -0.010657657 -0.002941897 0.002121412 0.007242969 -0.052500928 -0.007478908 -0.004254619 0.003388985 -0.002530465 0.002360645 0.002964397 -0.001072273 -0.001459089 0.003333318 -0.000491070 0.005492123 0.009049025 -0.001547395 -0.003602644 -0.009423132 -0.003142659 0.001851321 -0.011021861 -0.001285115 -0.001961983 0.009078508 0.003567565 -0.002019794 0.008062309 0.002680650 0.003431347 -0.007541623 0.002535077 -0.004225275 -0.006391255 0.002372737 0.004236498 0.008228412 0.007296255 -0.008704683 0.001396901 0.005556186 0.010057561 -0.000064162 0.005895998 0.003414107 -0.004941542 -0.001264892 -0.000998843 -0.003807324 0.000126669 -0.001145971 0.000755201 -0.004763494 -0.001366620 0.002503419 0.002251041 0.004750888 -0.002726170 -0.000541797 -0.003431234 -0.000878673 0.000443669 -0.003899330 0.001077754 -0.000223559 0.000906531 0.001266703 0.001422260 0.004737870 -0.000065180 0.001962753 -0.000118254 -0.005917789 0.000025816 0.000209288 -0.001627330 -0.000778976 0.000156021 0.000902086 0.001520639 -0.001055630 0.004006343 0.000324133 -0.000472117 -0.000118089 -0.000856863 -0.001124800 -0.000681225 -0.000749809 0.000257360 0.001113215 -0.000904600 -0.000317593 0.001358191 0.001763093 -0.001033294 0.004197872 0.001394921 0.001860070 -0.004116987 0.001346261 -0.002660141 -0.003996576 0.001031903 0.002177725 0.003751900 0.003329802 -0.003956809 0.000538520 0.002387052 0.004202309 -0.000092357 0.067479746 0.009198798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1093.00967315488 -1093.00968182987 -0.000008674981 -1093.00988122027 -0.000199390400 -1093.00987607661 0.000005143655 -1093.00988493214 -0.000008855530 -1093.00988894332 -0.000004011185 -1093.00988928022 -0.000000336893 -1093.00988929037 -0.000000010156 -1093.00988929055 -0.000000000178 -1093.00988929060 -0.000000000050 -1093.00988929061 -0.000000000012 -1093.00988929 11 1.087515857946e+03 -6.927109078098e+03 2.556353547657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823012 -18.774973 -18.767589 -13.984996 -10.039987 -9.991125 -9.969643 -9.928436 -9.925780 -9.921556 -9.917994 -9.914800 -9.908397 -9.908010 -9.907565 -9.907126 -9.906219 -9.903507 -9.900858 -9.900105 -9.899942 -9.898821 -9.896326 -9.895525 -9.893787 -1.025032 -0.950301 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0.217372 0.219579 0.223791 0.229824 0.233696 0.239665 0.249225 0.253840 0.258112 0.260610 0.266063 0.270430 0.275098 0.279265 0.283137 0.285241 0.290350 0.296816 0.301456 0.307068 0.320129 0.322559 0.337570 0.341349 0.345448 0.351778 0.355336 0.358031 0.361059 0.365122 0.366898 0.369128 0.374571 0.376121 0.381716 0.387919 0.394201 0.397797 0.404881 0.408084 0.410590 0.414950 0.416410 0.422522 0.425691 0.426162 0.435217 0.436294 0.440618 0.452257 0.455818 0.462103 0.467544 0.472053 0.480237 0.482188 0.490488 0.494522 0.502057 0.510270 0.520478 0.531627 0.535238 0.544796 0.562808 0.574077 0.584052 0.590729 0.596374 0.615896 0.620655 0.621890 0.631986 0.638988 0.651868 0.656316 0.662141 0.682052 0.702548 0.709845 0.724785 0.730749 0.753097 0.774000 0.786219 0.807244 0.820596 0.847187 0.859900 0.868886 0.882707 0.890381 0.899838 0.902490 0.904225 0.918313 0.920190 0.939046 0.949035 0.956381 0.959052 0.969229 0.984408 0.992365 1.006996 1.015591 1.022485 1.034616 1.056119 1.061523 1.064214 1.078445 1.090829 1.102183 1.111383 1.121702 1.126739 1.151822 1.153742 1.164891 1.173141 1.182835 1.203214 1.217390 1.232421 1.240955 1.268001 1.308339 1.319194 1.339017 1.384526 1.386713 1.395485 1.424619 1.475437 1.520242 1.535235 1.597265 1.749135 1.763139 1.853894 22.287614 22.383246 22.455915 22.476441 22.530290 22.556720 22.558211 22.561761 22.567141 22.584108 22.623347 22.639500 22.651092 22.658604 22.675250 22.677522 22.689722 22.698987 22.714307 22.777506 22.795670 31.552987 41.510056 41.560966 41.589869 29.115247 29.116201 29.116895 22.048837 15.954953 15.957955 15.959082 15.958652 15.958291 15.954259 15.958741 15.954347 15.956395 15.955516 15.955863 15.955979 15.954244 15.954471 15.955999 15.955531 15.956085 15.954254 15.954537 15.957512 15.957053 2.464862 2.692305 2.619274 1.622481 1.536966 1.499891 1.471909 1.630231 1.615183 1.608952 1.628946 1.620768 1.495916 1.713853 1.622391 1.620185 1.489248 1.491081 1.350499 1.493627 1.407797 1.545735 1.560102 1.582367 1.060701 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13238 0.85930 0.94464 0.90886 0.98983 1.23673 1.19569 0.19327 0.45498 0.39258 1.13253 0.85912 0.97460 0.86884 1.29915 1.02922 1.05016 0.42127 0.36310 0.21912 1.13232 0.85942 0.94039 0.93442 1.14630 1.27139 1.02879 0.36289 0.46030 0.33736 1.15946 0.83079 0.83658 0.75491 0.97948 0.92440 1.08800 0.18379 0.09861 0.23845 1.17442 0.81406 0.73335 0.58115 0.77205 0.86240 0.93976 0.02703 0.01581 0.20806 1.17453 0.81392 0.74847 0.58480 0.72497 0.91403 0.88197 -0.00588 0.08823 0.11729 1.17428 0.81422 0.72469 0.63335 0.89618 0.86846 0.90275 0.11337 0.13129 0.18802 1.17435 0.81423 0.73354 0.63017 0.89792 0.79153 0.93792 0.13593 0.07945 0.24620 1.17428 0.81419 0.72606 0.63515 0.85027 0.91403 0.90597 0.08180 0.24150 0.16541 1.17438 0.81423 0.73490 0.62308 0.92882 0.84495 0.84288 0.19260 0.09586 0.11895 1.17430 0.81421 0.72470 0.63844 0.84383 0.89135 0.92322 0.07607 0.13917 0.23359 1.17464 0.81373 0.80288 0.29657 0.84744 0.72548 0.85800 0.05087 0.14633 0.06801 1.17443 0.81361 0.72519 0.73398 0.87648 0.91678 0.73101 0.05587 0.10444 0.02235 1.17439 0.81387 0.75154 0.41942 0.82134 0.85219 0.91082 0.06375 -0.07785 -0.12404 1.17441 0.81383 0.75265 0.41408 0.81875 0.83715 0.92155 0.06942 -0.02723 -0.17115 1.17438 0.81399 0.75354 0.55199 0.81177 0.90119 0.90214 0.14205 0.11617 0.17452 1.17439 0.81402 0.75244 0.55562 0.80582 0.86553 0.94070 0.14361 0.10479 0.22371 1.17439 0.81403 0.75234 0.55738 0.82303 0.87238 0.91719 0.20078 0.05609 0.22463 1.17436 0.81401 0.74997 0.56563 0.83131 0.87074 0.91958 0.19303 0.10871 0.17250 1.17441 0.81413 0.75468 0.52550 0.82131 0.87962 0.90507 0.19983 0.03460 0.13029 1.17442 0.81413 0.75476 0.53188 0.82065 0.86495 0.91851 0.19505 0.10000 0.04979 1.17441 0.81414 0.75403 0.52742 0.81425 0.89028 0.90063 0.14056 0.12122 0.08810 1.17441 0.81411 0.75394 0.53451 0.81355 0.86379 0.92770 0.14231 0.09565 0.12552 1.17442 0.81416 0.75553 0.53726 0.81975 0.89519 0.88647 0.19319 0.15085 0.01467 1.17442 0.81415 0.75555 0.53898 0.82064 0.87687 0.90446 0.19299 0.17686 -0.01314 0.51993 0.22015 0.51576 0.22788 0.51426 0.23812 0.51302 0.25933 0.51608 0.25714 0.51561 0.25719 0.51085 0.26684 0.51312 0.24455 0.51370 0.30702 0.51728 0.25250 0.51368 0.26691 0.51368 0.26081 0.47478 0.15378 0.51636 0.23652 0.51158 0.21253 0.51116 0.20615 0.51382 0.21629 0.51623 0.25902 0.51597 0.25759 0.51641 0.25970 0.51617 0.25708 0.51617 0.25754 0.51589 0.25514 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 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 H H H H H H H H H H H H H H H H H H H H H H H -0.308252 -0.217104 -0.473604 -0.094480 -0.128076 -0.042326 -0.446606 -0.441233 -0.508661 -0.370642 -0.458866 0.216060 -0.154143 0.394550 0.396537 -0.341731 -0.380638 -0.392248 -0.399845 -0.239429 -0.224143 -0.225043 -0.245494 -0.241503 -0.241785 0.259919 0.256359 0.247622 0.227645 0.226778 0.227199 0.222305 0.242332 0.179283 0.230221 0.219411 0.225505 0.371443 0.247115 0.275898 0.282685 0.269890 0.224750 0.226441 0.223893 0.226754 0.226292 0.228967 0.00000 -5.97080361e-01 5.65988012e-01 -3.96010812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5176 1.4386 -1.0066 2.3208 -141.4343 -135.4251 -144.7125 -2.0850 8.4815 4.1440 -0.9103 5.0989 -4.1885 -2.0850 8.4815 4.1440 27.2487 -43.6205 7.1302 48.7318 10.4646 -19.0374 24.6905 -3.9141 1.7570 -9.0566 -8299.7418 -3696.0350 -960.1843 -563.7331 198.5256 -416.8916 -86.0466 14.9263 -125.6846 -1718.8454 -1491.6049 -733.8144 -51.3876 -3.8203 -154.9923 0 -1093.0098893 5.692E-9 2.055E-5 -0.6768152,3.7908902,-3.114075,-1.5501807,6.3057785,3.0809472 C01[X(C21H23N1O3)] -0.5970804 0.565988 -0.3960108 @ 0.000026500 0.000038095 -0.000061716 0.000013768 -0.000021093 0.000043525 -0.000024857 0.000051274 0.000029225 0.000003438 -0.000020466 0.000000532 0.000017962 -0.000089947 0.000013539 -0.000035605 0.000029779 0.000038553 -0.000019514 0.000033043 -0.000034627 0.000017474 0.000007006 -0.000005376 -0.000017464 -0.000012657 -0.000001317 0.000004347 0.000038327 -0.000036874 -0.000028601 -0.000024308 0.000071955 0.000010678 -0.000020834 -0.000035753 0.000055132 0.000059895 -0.000028605 0.000009323 -0.000047950 0.000016532 -0.000052815 -0.000037446 0.000022094 -0.000008288 0.000007534 -0.000012141 0.000018077 0.000005321 -0.000000538 -0.000008393 -0.000017504 -0.000005156 0.000010330 0.000015826 -0.000000984 -0.000000709 -0.000004508 -0.000009890 -0.000004496 -0.000003179 -0.000002392 0.000002756 -0.000002335 0.000008540 0.000002085 -0.000005257 -0.000012466 0.000000559 -0.000000210 -0.000001991 -0.000002382 0.000003576 0.000007907 -0.000003728 0.000032024 -0.000001186 0.000012352 -0.000007992 0.000001923 -0.000013177 -0.000008272 0.000005886 0.000004679 -0.000003791 0.000010587 -0.000001712 -0.000005085 -0.000001597 -0.000009239 -0.000009998 0.000004457 0.000004067 0.000001169 0.000003303 0.000006689 0.000003204 0.000006800 -0.000000888 -0.000002996 0.000002383 0.000001774 -0.000004206 0.000006569 0.000002388 0.000014002 -0.000017951 0.000009287 -0.000000232 -0.000015597 -0.000014695 -0.000002858 -0.000018241 -0.000003306 0.000010185 0.000001798 -0.000000635 0.000004501 0.000000828 0.000008445 0.000006327 0.000011225 0.000008284 -0.000005029 -0.000002336 0.000002047 -0.000001690 -0.000001943 -0.000001741 -0.000001214 0.000000967 0.000000270 0.000001779 -0.000003941 0.000000010 -0.000002204 0.000002406 -0.000000190 0.000002020 -0.000002023 -0.000000288 -0.000001628 0.000003109 314.2295999999998 AuxInfo=1/0/N:24,25,20,22,21,23,11,16,18,17,19,7,9,10,8,14,15,5,6,12,13,4,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,23.1/rA:48OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s4;s6s8;s4;s7s10;s1s2;s3s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000298396 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,11,16,18,17,19,7,9,10,8,14,15,5,6,12,13,4,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,23.1/rA:48OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s4;s6s8;s4;s7s10;s1s2;s3s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5104.inp" -scrdir="/scratch/" chk=000298396-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298396 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 2 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 (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| 0.000190 0.000053 0.107822 0.024998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.849717e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2190.2298503205 296 692 296 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:24,25,20,22,21,23,11,16,18,17,19,7,9,10,8,14,15,5,6,12,13,4,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,23.1/rA:48OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s4;s6s8;s4;s7s10;s1s2;s3s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327571 0.000000 2.570888 3.656678 0.000000 3.661436 4.687029 5.899896 0.000000 2.577416 3.216366 4.837058 1.512979 0.000000 1.496234 2.770118 4.053267 2.459463 1.577307 0.000000 2.908321 3.526628 4.429891 2.445197 1.554903 2.666156 0.000000 3.690353 5.085550 6.015248 1.488822 2.426219 2.403833 3.589143 0.000000 2.457958 4.258676 4.692240 2.422811 2.482554 1.538646 3.502243 1.554817 0.000000 4.288547 5.523823 6.060712 1.493166 2.438934 3.479275 2.412888 2.536205 3.291833 0.000000 4.258501 5.043750 5.707044 2.376282 2.438140 3.767670 1.550840 3.718375 4.140420 1.542574 0.000000 1.394579 1.248525 2.472022 4.589078 3.218144 2.462288 3.340995 4.840405 3.744937 5.245546 4.869465 0.000000 2.422093 2.508418 1.465778 5.907344 4.606723 3.821996 4.392588 6.107064 4.847279 6.337100 5.867269 1.556962 0.000000 3.620164 3.006526 2.421227 6.672110 5.278995 4.886980 4.723329 7.152489 6.065456 6.950406 6.152151 2.534003 1.545268 0.000000 3.331150 3.211964 2.472769 6.945671 5.684991 4.607914 5.759341 6.895224 5.514539 7.560594 7.253004 2.531785 1.555047 2.567606 0.000000 4.524656 3.148526 3.752358 7.396738 5.914638 5.597013 5.491373 7.934370 6.935126 7.824426 6.946231 3.206191 2.574328 1.416241 3.061716 0.000000 4.336810 4.602552 2.799841 7.996967 6.837028 5.693389 6.815393 7.837621 6.362648 8.491455 8.239248 3.788765 2.543576 3.357676 1.417663 3.959167 0.000000 4.305916 4.103769 2.697281 7.009611 5.733931 5.573403 4.819586 7.623794 6.618011 6.986510 6.042442 3.522372 2.562793 1.415306 3.735361 2.445463 4.201323 0.000000 3.837212 3.124214 3.763803 7.192169 5.908124 4.785000 6.266424 7.074599 5.786292 8.040590 7.792777 2.934271 2.614585 3.452157 1.416990 3.434095 2.445415 4.799499 0.000000 5.758159 4.303701 4.862223 8.327705 6.853875 6.767768 6.230687 9.027881 8.137385 8.629772 7.562957 4.477219 3.872167 2.451677 4.411017 1.411599 5.137700 2.822753 4.766732 0.000000 5.479433 5.602811 4.185883 9.104618 7.971436 6.716446 8.098096 8.809540 7.312323 9.707411 9.537962 4.939512 3.855815 4.603033 2.454623 4.932022 1.411096 5.504288 2.823789 6.042327 0.000000 5.591969 5.047855 4.105438 7.992221 6.704567 6.752985 5.654544 8.761821 7.873695 7.885086 6.749959 4.712002 3.865978 2.452171 4.901872 2.822649 5.324536 1.413486 5.826849 2.442233 6.514824 0.000000 5.093414 4.471829 4.883094 8.407355 7.192085 5.966395 7.643637 8.137925 6.815894 9.316295 9.156640 4.320757 3.904181 4.675137 2.454310 4.525735 2.821026 5.975652 1.413973 5.734996 2.441610 6.934465 0.000000 6.216196 5.135351 5.009791 8.604176 7.214238 7.282602 6.308808 9.408883 8.560353 8.662745 7.478477 5.106713 4.383668 2.838594 5.182091 2.451417 5.727610 2.451776 5.820196 1.414404 6.756164 1.413037 6.838943 0.000000 5.802263 5.556162 5.059447 9.293355 8.132264 6.839615 8.466528 8.949640 7.518820 10.084742 9.954166 5.160218 4.395586 5.153525 2.842029 5.177172 2.450859 6.278653 2.452862 6.312114 1.414700 7.240020 1.412529 7.261590 0.000000 3.213114 3.061235 5.481279 2.157888 1.104206 2.190709 2.198843 3.077461 3.293003 3.223424 3.030272 3.481146 4.974113 5.500543 5.957764 5.878741 7.229597 6.084996 5.960335 6.746361 8.298194 6.932570 7.221598 7.234950 8.300634 0.000000 2.098816 2.540270 4.596041 3.110652 2.213343 1.104896 3.479359 2.921000 2.212777 4.354960 4.618542 2.608348 4.058198 5.128863 4.557197 5.599814 5.743215 6.034655 4.399963 6.809773 6.608727 7.175617 5.482647 7.519055 6.502292 2.308398 0.000000 3.335064 3.231158 4.576763 3.338559 2.218804 3.285456 1.102249 4.530190 4.396667 3.392198 2.228549 3.303026 4.288490 4.288412 5.687256 4.855966 6.817263 4.380745 6.134864 5.431980 8.102516 5.018798 7.540061 5.510673 8.423626 2.388352 3.876885 0.000000 2.445417 3.573644 3.519391 3.028693 2.201335 2.704623 1.105452 3.853653 3.385757 2.827224 2.189251 3.010722 3.765025 4.193058 5.184299 5.192626 6.086911 4.166837 5.903846 6.002458 7.414451 5.147678 7.266096 5.989030 7.934563 3.042953 3.663471 1.782263 0.000000 4.253007 5.304565 6.723676 2.138409 2.926881 2.823396 4.319951 1.107878 2.198633 3.415012 4.512357 5.260093 6.629969 7.696991 7.263951 8.333083 8.274808 8.313945 7.230416 9.449284 9.137865 9.437724 8.203991 9.961272 9.110340 3.223905 2.924663 5.126648 4.720112 0.000000 4.507399 6.109619 6.623850 2.142900 3.352870 3.383087 4.265123 1.103420 2.229040 2.631803 4.073406 5.754190 6.907360 7.972308 7.712005 8.850824 8.542268 8.327060 7.985632 9.932815 9.514544 9.474953 9.017406 10.222794 9.736142 4.074157 3.977738 5.288830 4.431599 1.785049 0.000000 2.517454 4.668286 4.255775 2.828914 2.928548 2.169839 3.480319 2.198734 1.106070 3.191224 4.013377 3.907661 4.737566 5.936219 5.523096 6.983138 6.200077 6.290391 6.051497 8.150535 7.233411 7.570448 7.105224 8.415222 7.643684 3.926272 3.076473 4.456164 3.069414 3.099094 2.481047 0.000000 2.947526 4.669636 5.041135 3.395701 3.439405 2.215329 4.544016 2.239758 1.102820 4.341162 5.240873 4.153326 5.156655 6.520221 5.522261 7.342041 6.275520 7.204027 5.658991 8.629492 7.048523 8.516437 6.503996 9.159904 7.155576 4.090141 2.464578 5.371360 4.377524 2.485699 2.754408 1.792419 0.000000 4.151260 5.784746 5.648009 2.183153 2.971644 3.590408 2.813117 2.690424 3.095807 1.118571 2.190932 5.266961 6.166743 6.886969 7.365435 7.916521 8.141643 6.840126 7.987760 8.780333 9.358887 7.830566 9.225349 8.747355 9.854906 3.949736 4.595353 3.880699 2.783910 3.743159 2.543509 2.640657 4.096727 0.000000 5.363521 6.526050 7.153475 2.147850 3.359325 4.445064 3.399004 3.037581 4.109943 1.104859 2.218862 6.320154 7.439466 8.025704 8.653214 8.867651 9.586180 8.024662 9.095101 9.625887 10.789472 8.862681 10.356330 9.628720 11.145663 3.963641 5.230519 4.273955 3.891504 3.752692 2.849162 4.057574 5.077506 1.798128 0.000000 4.808668 5.710324 5.805637 3.358632 3.413524 4.581684 2.225176 4.571897 4.864520 2.214434 1.103661 5.396315 6.157781 6.311677 7.622451 7.204633 8.488448 5.952471 8.321925 7.711603 9.839709 6.564928 9.697881 7.425081 10.390438 4.064788 5.515037 2.746528 2.457414 5.462392 4.770823 4.511607 5.961673 2.460249 2.719006 0.000000 5.015117 5.398374 6.577190 2.753698 2.850416 4.371760 2.197310 4.223323 4.869710 2.180956 1.104953 5.462407 6.560753 6.716544 7.929686 7.334034 9.009908 6.649056 8.343591 7.839353 10.289524 7.210279 9.713571 7.786120 10.611449 3.061642 5.048275 2.479544 3.090062 4.820758 4.622287 4.921126 5.942517 3.090959 2.462344 1.792252 0.000000 2.038245 3.709031 0.992854 5.303690 4.396536 3.443878 4.201388 5.240117 3.849922 5.519743 5.407486 2.460574 2.001612 3.245863 2.819051 4.507781 3.189816 3.600143 3.945773 5.694544 4.464014 5.009665 5.030880 5.907462 5.250306 5.146739 4.058333 4.570286 3.285054 5.961498 5.794399 3.366113 4.142789 5.032794 6.597684 5.585779 6.334600 0.000000 4.545224 2.866251 4.165409 7.455000 5.958888 5.493854 5.816128 7.876069 6.864832 8.079298 7.327250 3.162835 2.780792 2.181329 2.831406 1.093809 3.883556 3.439281 2.742666 2.171607 4.649219 3.916427 3.754172 3.438987 4.602527 5.805690 5.285648 5.226331 5.614231 8.140477 8.851904 7.061917 7.149091 8.223432 9.116340 7.727627 7.673261 4.778345 0.000000 4.491312 5.078100 2.415037 8.083517 6.989839 5.938515 6.771762 7.973871 6.498902 8.390272 8.105515 4.103455 2.696530 3.373745 2.167320 4.246815 1.094043 3.854255 3.430437 5.301791 2.184733 4.991079 3.914968 5.622791 3.447289 7.506634 6.181598 6.819997 5.918045 8.539939 8.586606 6.152062 6.506529 7.936896 9.480963 8.217610 8.946888 2.913266 4.437829 0.000000 4.130431 4.514656 2.266443 6.747744 5.625392 5.434045 4.633166 7.296716 6.266517 6.568375 5.727976 3.692883 2.737704 2.164849 3.994911 3.429055 4.287894 1.092671 5.221487 3.915303 5.653886 2.187114 6.392233 3.447381 6.580491 6.161801 6.058833 4.414859 3.794929 8.090797 7.884231 5.773758 6.875208 6.269767 7.598309 5.519330 6.469964 3.098851 4.333947 3.723957 0.000000 3.629790 2.391186 4.154459 6.638920 5.311391 4.320555 5.788174 6.616883 5.489336 7.592961 7.312513 2.617255 2.843344 3.562398 2.185422 3.357492 3.442909 4.962016 1.095446 4.660449 3.919173 5.921771 2.173077 5.804229 3.440017 5.195273 3.779802 5.585768 5.612149 6.676051 7.605059 5.912451 5.436892 7.685334 8.610889 7.941293 7.747769 4.275132 2.523874 4.339758 5.464873 0.000000 6.562959 4.839561 5.853036 9.024117 7.529376 7.467008 7.009875 9.736444 8.896172 9.417312 8.336490 5.221106 4.745918 3.441457 5.083357 2.173010 5.834332 3.918501 5.180161 1.095763 6.569595 3.437203 6.001628 2.180333 6.650695 7.283451 7.379703 6.146745 6.895104 10.066058 10.689278 9.004988 9.350877 9.649397 10.386462 8.548697 8.509979 6.651189 2.493888 6.124753 5.011016 4.982531 0.000000 6.342947 6.637743 4.804042 9.962577 8.883731 7.616406 8.946088 9.621989 8.093826 10.486151 10.341278 5.898800 4.716729 5.388315 3.444554 5.782829 2.173424 6.111057 3.919749 6.789660 1.095975 7.067789 3.436618 7.377945 2.180421 9.277062 7.576409 8.986685 8.186723 9.995475 10.256097 7.917585 7.799418 10.053011 11.564168 10.570499 11.143390 5.087324 5.599268 2.515380 6.165842 5.015141 7.330607 0.000000 6.302628 5.984664 4.709294 8.468564 7.287676 7.444100 6.080537 9.294985 8.464156 8.174700 6.986802 5.577256 4.736840 3.442115 5.828285 3.918662 6.124062 2.175019 6.842132 3.437668 7.327950 1.096035 7.940588 2.179321 8.160430 7.589861 7.973683 5.488106 5.531403 10.047917 9.923167 8.054283 9.165128 8.065760 9.099366 6.631180 7.456772 5.584809 5.012442 5.639687 2.518286 6.969906 4.346419 7.782776 0.000000 5.739614 4.874967 5.858176 8.801934 7.606013 6.406646 8.201683 8.501418 7.279037 9.831968 9.706371 4.957940 4.786030 5.497513 3.443442 5.158198 3.916890 6.853748 2.174286 6.298332 3.437142 7.746178 1.095882 7.513223 2.178811 7.502819 5.756480 8.066935 7.944548 8.428143 9.419820 7.705450 6.903130 9.828337 10.833861 10.332634 10.179832 5.953129 4.239129 5.010796 7.337587 2.492560 6.406778 4.345940 8.787750 0.000000 7.267619 6.113790 6.069558 9.473990 8.105862 8.283308 7.133085 10.357724 9.575554 9.470915 8.199980 6.163048 5.479628 3.934566 6.243734 3.444513 6.739717 3.445818 6.830605 2.182118 7.706443 2.181938 7.790423 1.095973 8.193509 8.074457 8.516250 6.270330 6.874167 10.908284 11.164471 9.427422 10.208093 9.595756 10.391112 8.085209 8.422947 6.972832 4.343153 6.613232 4.356667 6.789919 2.514713 8.278871 2.515096 8.418591 0.000000 6.832167 6.565856 6.117486 10.265063 9.136765 7.806316 9.531125 9.846313 8.420746 11.098683 11.014351 6.223870 5.491228 6.210954 3.937826 6.151782 3.444252 7.318541 3.446333 7.213003 2.182886 8.227210 2.181071 8.187388 1.095797 9.278508 7.408257 9.495215 9.009988 9.947733 10.616514 8.572970 7.968005 10.860624 12.147301 11.467154 11.665535 6.280211 5.529954 4.355426 7.626496 4.343961 7.459842 2.515480 9.137557 2.514128 9.072766 0.000000 C21H23NO3 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 0 314.2295999999998 AuxInfo=1/0/N:24,25,20,22,21,23,11,16,18,17,19,7,9,10,8,14,15,5,6,12,13,4,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,23.1/rA:48OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s4;s6s8;s4;s7s10;s1s2;s3s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3173577 0.1503263 0.1163576 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= 19306 NPrTT= 98497 LenC2= 16647 LenP2D= 51556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.22D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 287 287 287 287 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1092.57674455108 -1092.71308221099 -0.136337659913 -1092.80708944043 -0.094007229437 -1092.01167455276 0.795414887674 -1092.93975355500 -0.928079002237 -1092.98866872196 -0.048915166966 -1093.00880871898 -0.020139997018 -1093.00963188687 -0.000823167888 -1093.00968246568 -0.000050578815 -1093.00971088429 -0.000028418605 -1093.00977333987 -0.000062455578 -1093.00978065425 -0.000007314382 -1093.00977740042 0.000003253830 -1093.00978110805 -0.000003707630 -1093.00978125385 -0.000000145797 -1093.00978125522 -0.000000001375 -1093.00978125539 -0.000000000172 -1093.00978125547 -0.000000000074 -1093.00978126 18 1.087516345399e+03 -6.927109909727e+03 2.556353932753e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 402653184 MDV= 402472199 LenX= 402472199 LenY= 402384142 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652404 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 3.60D+02 7.61D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.32D+02 3.15D+00. 144 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 4.61D-01 4.57D-02. 144 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.62D-04 6.45D-04. 96 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 4.08D-08 2.01D-05. 5 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 3.68D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.14D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 680 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.629 -9.578 250.653 -12.740 8.161 199.058 360.503 -19.232 415.284 -32.288 25.520 445.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10345S 2018-04-19T05:18:48.000+02:00 -18.82302 -18.77499 -18.76757 -13.98498 -10.03999 -9.99111 -9.96965 -9.92843 -9.92578 -9.92157 -9.91799 -9.91478 -9.90840 -9.90802 -9.90757 -9.90714 -9.90624 -9.90351 -9.90084 -9.90009 -9.89993 -9.89880 -9.89631 -9.89551 -9.89378 -1.02504 -0.95030 -0.94010 -0.85449 -0.78210 -0.77042 -0.73512 -0.71749 -0.70172 -0.67530 -0.67325 -0.66705 -0.65152 -0.63920 -0.61272 -0.56503 -0.54998 -0.54435 -0.53967 -0.53558 -0.52098 -0.51411 -0.48942 -0.47683 -0.47385 -0.46035 -0.45459 -0.42937 -0.42736 -0.42272 -0.41311 -0.40439 -0.40291 -0.39798 -0.39308 -0.39024 -0.37755 -0.37614 -0.37344 -0.36606 -0.35599 -0.34544 -0.33999 -0.33562 -0.32596 -0.32258 -0.31844 -0.31744 -0.31453 -0.31188 -0.30745 -0.30153 -0.30048 -0.29795 -0.29166 -0.28922 -0.28085 -0.27060 -0.24882 -0.23726 -0.22745 -0.21941 -0.21665 -0.21353 -0.16036 -0.06469 -0.04499 -0.03801 -0.02966 -0.02834 0.02144 0.06077 0.07607 0.07863 0.09070 0.09515 0.09678 0.10134 0.10513 0.10745 0.10852 0.11665 0.12077 0.12732 0.12845 0.13084 0.13556 0.14007 0.14138 0.14539 0.14824 0.15194 0.16237 0.16488 0.17072 0.17430 0.17566 0.17921 0.18213 0.18594 0.19111 0.19281 0.20302 0.20737 0.21355 0.21742 0.21958 0.22380 0.22982 0.23368 0.23968 0.24924 0.25389 0.25813 0.26062 0.26609 0.27045 0.27513 0.27928 0.28315 0.28525 0.29034 0.29692 0.30149 0.30710 0.32014 0.32260 0.33759 0.34134 0.34544 0.35178 0.35536 0.35802 0.36108 0.36515 0.36693 0.36910 0.37458 0.37613 0.38173 0.38792 0.39421 0.39786 0.40489 0.40809 0.41060 0.41501 0.41646 0.42248 0.42570 0.42615 0.43524 0.43632 0.44063 0.45227 0.45583 0.46210 0.46753 0.47206 0.48023 0.48222 0.49051 0.49458 0.50205 0.51029 0.52055 0.53167 0.53528 0.54478 0.56283 0.57410 0.58408 0.59073 0.59638 0.61592 0.62068 0.62187 0.63198 0.63898 0.65191 0.65631 0.66211 0.68199 0.70257 0.70992 0.72481 0.73077 0.75309 0.77403 0.78622 0.80730 0.82066 0.84722 0.85992 0.86890 0.88273 0.89038 0.89985 0.90250 0.90425 0.91832 0.92020 0.93905 0.94905 0.95639 0.95906 0.96924 0.98441 0.99237 1.00699 1.01561 1.02251 1.03462 1.05612 1.06153 1.06421 1.07844 1.09085 1.10220 1.11141 1.12172 1.12677 1.15181 1.15376 1.16491 1.17311 1.18283 1.20321 1.21739 1.23243 1.24098 1.26801 1.30833 1.31919 1.33904 1.38457 1.38672 1.39548 1.42465 1.47545 1.52025 1.53524 1.59726 1.74918 1.76314 1.85391 22.28762 22.38325 22.45592 22.47644 22.53030 22.55671 22.55821 22.56176 22.56715 22.58411 22.62335 22.63950 22.65109 22.65861 22.67526 22.67753 22.68972 22.69900 22.71431 22.77750 22.79568 31.55301 41.51005 41.56096 41.58988 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 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 H H H H H H H H H H H H H H H H H H H H H H H -0.308311 -0.217142 -0.473733 -0.094606 -0.127911 -0.042402 -0.446403 -0.441160 -0.508609 -0.370520 -0.458919 0.216090 -0.153824 0.395011 0.396348 -0.341961 -0.380600 -0.392577 -0.399549 -0.239407 -0.224075 -0.225020 -0.245596 -0.241579 -0.241758 0.259905 0.256352 0.247548 0.227538 0.226762 0.227178 0.222304 0.242304 0.179216 0.230211 0.219406 0.225475 0.371413 0.247105 0.275877 0.282756 0.269752 0.224744 0.226410 0.223878 0.226805 0.226327 0.228948 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.308311 -0.217142 -0.102320 -0.094606 0.131994 0.213950 0.028682 0.012779 -0.044001 0.038907 -0.014037 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.5671 -9.2789 11.4862 27.5558 43.8369 52.2635 65.2563 76.4540 114.5918 142.7235 169.9186 208.0180 212.7599 232.4195 238.4656 263.8953 280.9585 285.2993 316.7864 335.7132 353.6839 382.2870 401.0979 405.3190 410.3819 469.2855 478.0431 511.3230 536.5042 545.5129 568.0093 593.5402 609.4989 615.6933 616.6186 646.2215 663.1303 695.4519 702.7317 709.3829 736.5954 754.0917 760.1926 781.7257 812.0828 852.3627 854.9441 862.2160 882.2685 885.7406 899.7823 908.5219 920.0612 927.4031 937.7012 940.9171 956.2040 980.1722 986.7962 989.4019 991.1468 995.7830 998.0809 999.6347 1012.3748 1017.6856 1029.5333 1031.0000 1049.1548 1071.7090 1081.4667 1092.8831 1096.5129 1112.7766 1127.4037 1135.1491 1148.6590 1151.1638 1169.9196 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