Gaussian 09 GINC-KIMIK2022 CBGUSER 000144471 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 0 1 AuxInfo=1/0/N:21,16,17,14,15,20,9,10,7,8,19,13,11,12,18,6,5,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:51NNCCC3C3CCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s4;s4;s1;s5;s6;s7;s8;s9;s10;s2s12;s13s18;s11;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s2;s2;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12739.inp" -scrdir="/scratch/" chk=000144471.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 000144471 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 21 21 3 4 11 18 48 49 5 7 8 6 9 10 6 12 13 14 22 23 15 24 25 16 26 27 17 28 29 20 30 31 18 32 19 33 34 35 36 37 38 39 40 41 42 43 44 45 19 46 21 47 50 51 1.4887 1.4885 1.4516 1.4119 1.0112 1.0113 1.511 1.5395 1.5367 1.5111 1.5396 1.5367 1.3973 1.3883 1.3884 1.5129 1.0928 1.0986 1.5121 1.0942 1.0994 1.5131 1.0853 1.0972 1.512 1.0911 1.0955 1.4924 1.088 1.0972 1.3959 1.0843 1.3959 1.0835 1.0902 1.0927 1.0984 1.0895 1.0932 1.0984 1.0923 1.09 1.0986 1.0938 1.0941 1.0966 1.4018 1.0874 1.338 1.0877 1.0847 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 18 18 48 1 1 1 5 5 7 1 1 1 6 6 9 3 3 6 4 4 5 3 3 3 14 14 22 3 3 3 15 15 24 4 4 4 16 16 26 4 4 4 17 17 28 1 1 1 20 20 30 5 5 18 6 6 19 7 7 7 34 34 35 8 8 8 37 37 38 9 9 9 40 40 41 10 10 10 43 43 44 2 2 12 13 13 18 11 11 21 20 20 50 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 11 11 48 49 49 5 7 8 7 8 8 6 9 10 9 10 10 6 12 12 5 13 13 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 20 30 31 30 31 31 18 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 12 19 19 18 46 46 21 47 47 50 51 51 109.381 117.2592 117.2532 120.0127 120.0243 119.9601 103.9072 114.6905 108.0771 109.3462 110.8229 109.8617 103.9137 114.692 108.0759 109.3523 110.8188 109.8534 109.9761 129.1845 120.8371 109.968 129.187 120.8429 111.0465 113.668 110.0777 109.4549 107.4409 104.8034 110.9592 112.9027 110.3526 109.5614 108.6118 104.1761 111.0509 112.9904 111.2534 105.9362 108.6423 106.6872 110.9567 114.2725 111.3077 110.1648 104.898 104.6692 109.0731 114.7522 111.0942 106.3069 110.7579 104.7057 118.6142 121.8517 119.4429 118.6118 122.521 118.7819 115.6699 112.8579 107.6052 110.7397 105.0272 103.875 116.1804 112.1501 107.5594 111.0393 104.8922 103.933 112.7757 115.813 107.726 110.5638 103.8985 105.0047 113.3608 112.7793 109.0987 108.6395 106.3684 106.1538 119.7803 119.6687 120.5509 120.5428 119.0912 120.3625 123.8644 117.8125 118.2965 120.1635 122.1618 117.6492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 11 11 11 3 3 3 11 11 11 3 3 3 4 4 4 48 48 49 49 1 1 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 1 1 9 9 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 3 3 12 12 3 3 6 6 4 4 5 5 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 30 30 31 31 5 5 32 32 6 6 33 33 2 2 12 12 11 11 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 20 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 11 11 18 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 5 7 8 5 7 8 6 9 10 6 9 10 20 30 31 20 30 31 12 19 12 19 6 12 6 12 6 12 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 5 13 5 13 5 13 16 26 27 16 26 27 16 26 27 17 28 29 17 28 29 17 28 29 4 13 4 13 18 32 18 32 19 33 19 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 21 47 21 47 21 47 2 19 2 19 18 46 18 46 13 46 13 46 50 51 50 51 -16.5725 102.7325 -134.3509 -153.2354 -33.9305 88.9862 16.5677 -102.7498 134.3441 153.2336 33.916 -88.99 -166.7397 -47.625 70.895 59.9994 179.114 -62.3659 -179.7659 0.3275 -0.3873 179.7061 10.1082 -170.4366 -112.7812 66.6739 125.9685 -54.5764 -174.8802 61.1812 -56.0267 -58.6625 177.399 60.191 63.1685 -60.7701 -177.978 -65.4183 171.1426 55.0206 -178.6617 57.8991 -58.2229 60.3923 -63.0468 -179.1688 -10.0938 170.4395 112.8044 -66.6623 -125.9543 54.5791 177.5686 -63.5575 56.4231 61.3376 -179.7885 -59.8079 -60.4869 58.387 178.3676 -51.9057 73.3794 -168.3223 61.3426 -173.3723 -55.074 -177.712 -52.4269 65.8714 -0.0099 179.5086 -179.518 0.0005 -179.5548 3.938 -0.1511 -176.6584 179.5647 -3.8371 0.1486 176.7468 -48.9818 79.9938 -166.0026 77.3243 -153.7001 -39.6965 -169.4094 -40.4337 73.5699 -50.444 78.7583 -167.5701 74.8923 -155.9054 -42.2338 -171.9098 -42.7075 70.9641 -79.5 49.2752 166.4393 157.4662 -73.7586 43.4054 43.1678 171.943 -70.8929 -57.3217 66.6639 -175.643 175.1185 -60.8958 56.7973 62.9794 -173.0349 -55.3418 -121.4312 60.4797 114.3237 -63.7655 1.1363 -176.9528 -179.7534 0.1523 -3.1601 176.7457 -0.1465 179.173 -176.8739 2.4456 179.902 0.5912 -0.0038 -179.3146 -179.2764 -1.1577 -1.1959 176.9228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 306 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 51 51 51 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= 17391 NPrTT= 86436 LenC2= 16171 LenP2D= 51810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.69D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00232 0.00263 0.00276 0.00323 0.00537 0.00604 0.00621 0.00821 0.00872 0.00995 0.01196 0.01415 0.01533 0.01535 0.01728 0.01755 0.01796 0.01942 0.02105 0.02116 0.02184 0.02221 0.02232 0.02916 0.02929 0.03207 0.03223 0.03243 0.03726 0.04747 0.04799 0.04849 0.04867 0.05045 0.05191 0.05293 0.05445 0.05536 0.05666 0.05724 0.05755 0.05773 0.05785 0.05887 0.06326 0.06825 0.07357 0.08087 0.08575 0.08876 0.09059 0.09175 0.09378 0.10628 0.12351 0.12630 0.12735 0.12762 0.12849 0.13530 0.14323 0.15487 0.15737 0.15842 0.15992 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16014 0.16018 0.16021 0.16042 0.16047 0.16077 0.16228 0.18226 0.19687 0.20919 0.21817 0.22112 0.22448 0.23184 0.23519 0.23716 0.25005 0.25135 0.25742 0.26600 0.28390 0.29101 0.29741 0.30761 0.30993 0.31096 0.31199 0.31584 0.32128 0.32782 0.33443 0.33542 0.33790 0.33803 0.33860 0.33866 0.33904 0.34007 0.34033 0.34166 0.34254 0.34379 0.34397 0.34454 0.34486 0.34576 0.34701 0.34723 0.34806 0.34851 0.34975 0.35081 0.35107 0.35141 0.35333 0.35426 0.35494 0.35685 0.35996 0.36294 0.39218 0.41126 0.42196 0.42951 0.43716 0.44932 0.45755 0.45763 0.46074 0.47083 0.47731 0.57954 RFO step: Lambda=-5.36994844D-08. 1 2 0.00098581 0.00000097 0.00000092 0.00000002 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 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 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2.69275 2.07214 2.66501 2.07089 2.08937 2.08571 2.09047 2.09092 2.08645 2.09042 2.08589 2.08848 2.09045 2.08823 2.08730 2.09024 2.69361 2.07330 2.56407 2.07987 2.07039 2.07510 1.96619 2.06713 2.07317 2.10777 2.10987 2.06536 1.76533 1.94324 1.94932 1.93952 1.89760 1.95939 1.76472 1.93999 1.94201 1.95566 1.94602 1.91221 1.93842 2.23098 2.11298 1.94862 2.24915 2.08403 2.04250 1.89481 1.87342 1.88738 1.90099 1.85639 2.06079 1.88256 1.85923 1.89117 1.90420 1.85577 2.04041 1.88457 1.88066 1.89027 1.89417 1.86674 1.99991 1.88888 1.88905 1.91693 1.90658 1.85700 1.99065 1.86850 1.98896 1.86393 1.89714 1.84447 2.09043 2.11314 2.07928 2.09923 2.10441 2.07932 1.95532 1.94619 1.91958 1.89026 1.87373 1.87555 1.96165 1.95143 1.91631 1.89124 1.87109 1.86803 1.94607 1.95671 1.91894 1.88978 1.87692 1.87216 1.94230 1.92374 1.93460 1.87898 1.88658 1.89595 2.10336 2.10285 2.07690 2.10244 2.09482 2.08581 2.17674 2.00768 2.09800 2.12503 2.12059 2.03756 -0.26838 1.79325 -2.28419 -2.79951 -0.73787 1.46787 0.26513 -1.81344 2.33342 2.79394 0.71537 -1.42095 -2.55982 -0.50204 1.53072 1.22978 -2.99563 -0.96287 3.11820 -0.00967 -0.00224 -3.13011 0.16214 -2.93640 -1.90219 1.28245 2.21599 -0.88255 -3.13012 1.01183 -0.98823 -1.17661 2.96535 0.96529 0.95286 -1.18836 3.09476 -1.17797 2.95577 0.96939 -3.11111 1.02263 -0.96375 1.01892 -1.13053 -3.11691 -0.15299 2.93088 1.91428 -1.28503 -2.21838 0.86550 3.01537 -1.13257 0.87812 1.05514 -3.09280 -1.08212 -1.11434 1.02091 3.03159 -0.96307 1.18225 -3.09514 0.99274 3.13807 -1.13932 -3.11536 -0.97003 1.03576 -0.00595 -3.09596 3.09595 0.00594 3.11097 -0.00240 0.01627 -3.09709 -3.10329 0.01516 -0.02328 3.09516 -1.04722 1.07468 -3.12965 1.09783 -3.06346 -0.98459 3.10834 -1.05295 1.02591 -0.94847 1.18308 -3.02945 1.19664 -2.95500 -0.88434 -3.07304 -0.94150 1.12916 -1.06910 1.05309 3.13401 3.08180 -1.07920 1.00172 1.06114 -3.09986 -1.01894 -1.11337 0.97002 3.06966 3.03969 -1.16011 0.93953 1.00914 3.09252 -1.09102 -2.40814 0.77557 1.81464 -1.28483 -0.16788 3.01583 3.13416 -0.02096 -0.03512 3.09295 0.01843 -3.14019 -3.10035 0.02422 3.13188 0.00723 0.00381 -3.12085 -3.08331 0.05785 0.01412 -3.12790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.005635 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.745072e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 21 21 3 4 11 18 48 49 5 7 8 6 9 10 6 12 13 14 22 23 15 24 25 16 26 27 17 28 29 20 30 31 18 32 19 33 34 35 36 37 38 39 40 41 42 43 44 45 19 46 21 47 50 51 1.5163 1.5172 1.4763 1.3998 1.0151 1.0152 1.5307 1.5756 1.5667 1.5239 1.5753 1.5651 1.4122 1.4077 1.4105 1.5438 1.1074 1.1079 1.5446 1.1085 1.1064 1.5446 1.1085 1.1085 1.5407 1.1066 1.1085 1.52 1.1053 1.1147 1.4249 1.0965 1.4103 1.0959 1.1056 1.1037 1.1062 1.1065 1.1041 1.1062 1.1038 1.1052 1.1062 1.105 1.1045 1.1061 1.4254 1.0971 1.3568 1.1006 1.0956 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 18 18 48 1 1 1 5 5 7 1 1 1 6 6 9 3 3 6 4 4 5 3 3 3 14 14 22 3 3 3 15 15 24 4 4 4 16 16 26 4 4 4 17 17 28 1 1 1 20 20 30 5 5 18 6 6 19 7 7 7 34 34 35 8 8 8 37 37 38 9 9 9 40 40 41 10 10 10 43 43 44 2 2 12 13 13 18 11 11 21 20 20 50 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 11 11 48 49 49 5 7 8 7 8 8 6 9 10 9 10 10 6 12 12 5 13 13 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 20 30 31 30 31 31 18 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 12 19 19 18 46 46 21 47 47 50 51 51 112.654 118.4487 118.784 120.7632 120.8845 118.3415 101.1449 111.3467 111.689 111.1212 108.7212 112.2648 101.1104 111.1499 111.2723 112.0516 111.4922 109.5668 111.0648 127.826 121.0637 111.6428 128.8725 119.4057 117.0351 108.5682 107.3408 108.1368 108.9113 106.358 118.0811 107.8623 106.5301 108.3592 109.0916 106.3254 116.913 107.9805 107.7548 108.295 108.529 106.9548 114.5875 108.2342 108.23 109.8335 109.2294 106.3999 114.0575 107.0654 113.9588 106.785 108.6982 105.6801 119.7737 121.0728 119.1339 120.278 120.5751 119.1337 112.0365 111.5114 109.9779 108.3087 107.3532 107.4576 112.4014 111.8038 109.7931 108.3667 107.2015 107.0281 111.5018 112.1144 109.9449 108.283 107.5325 107.2661 111.2789 110.2406 110.8386 107.655 108.0941 108.6255 120.5135 120.484 118.9979 120.4605 120.0236 119.5088 124.725 115.0295 120.2017 121.7502 121.5052 116.7445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 11 11 11 3 3 3 11 11 11 3 3 3 4 4 4 48 48 49 49 1 1 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 1 1 9 9 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 3 3 12 12 3 3 6 6 4 4 5 5 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 30 30 31 31 5 5 32 32 6 6 33 33 2 2 12 12 11 11 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 11 11 18 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 5 7 8 5 7 8 6 9 10 6 9 10 20 30 31 20 30 31 12 19 12 19 6 12 6 12 6 12 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 5 13 5 13 5 13 16 26 27 16 26 27 16 26 27 17 28 29 17 28 29 17 28 29 4 13 4 13 18 32 18 32 19 33 19 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 21 47 21 47 21 47 2 19 2 19 18 46 18 46 13 46 13 46 50 51 50 -15.39 102.7297 -130.8837 -160.4299 -42.3102 84.0764 15.21 -103.8824 133.7081 160.1217 41.0293 -81.3802 -146.655 -28.7593 87.7141 70.4549 -171.6494 -55.176 178.6616 -0.5473 -0.1228 -179.3317 9.2903 -168.2462 -108.9928 73.4707 126.9668 -50.5697 -179.3063 58.0044 -56.5868 -67.378 169.9327 55.3416 54.6243 -68.065 177.3438 -67.4545 169.383 55.5732 -178.2127 58.6248 -55.1851 58.429 -64.7334 -178.5433 -8.784 167.9128 109.6581 -73.6451 -127.1229 49.5739 172.8162 -64.8497 50.3542 60.505 -177.1609 -61.957 -63.7928 58.5413 173.7452 -55.1824 67.746 -177.3258 56.8754 179.8038 -65.2679 -178.5013 -55.5728 59.3554 -0.3291 -177.3775 177.3994 0.351 178.2463 -0.1287 0.9302 -177.4448 -177.8191 0.8477 -1.3438 177.323 -60.0546 61.5331 -179.3634 62.8568 -175.5555 -56.452 178.0387 -60.3736 58.73 -54.3815 67.7576 -173.6105 68.531 -169.3298 -50.6979 -176.1112 -53.972 64.6599 -61.2083 60.3948 179.6223 176.6209 -61.7761 57.4515 60.8519 -177.5451 -58.3176 -63.6253 55.7483 176.0518 174.3125 -66.3139 53.9896 57.973 177.3466 -62.3499 -137.9761 44.436 103.9675 -73.6203 -9.6175 172.7947 179.571 -1.2085 -2.0224 177.1981 1.0557 -179.9174 -177.6302 1.3967 179.448 0.4161 0.2272 -178.8047 -176.6629 3.3138 0.8082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.2166999999999 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0.01757 0.01603 0.01359 -0.01542 0.01859 0.01819 -0.00134 -0.05380 -0.00128 -0.02963 0.00182 -0.00636 0.00911 -0.00862 0.01682 -0.01429 -0.01700 0.01452 0.03253 -0.04116 0.04060 0.01966 -0.02741 0.01170 -0.03353 0.02559 -0.04587 0.01805 0.01896 -0.01100 0.03191 -0.04482 0.00480 -0.08058 -0.07632 -0.00492 0.00259 -0.01750 -0.01517 0.05577 -0.00138 -0.00015 0.01868 0.00216 -0.01391 0.00152 -0.00475 0.00774 -0.00045 0.00700 -0.00646 -0.03100 -0.00223 0.05224 -0.20197 0.26692 -0.24505 0.02992 -0.29341 -0.28516 -0.14639 -0.23644 0.15290 -0.31944 -0.24528 -0.29690 0.08366 0.14150 -0.08109 0.08841 -0.03728 0.07232 0.06195 0.23742 -0.03432 -0.13515 0.59842 -0.55944 -0.13246 0.01934 -0.55781 -0.17069 -0.37782 -0.07555 0.59698 0.39992 -0.12109 -0.19647 0.35443 0.07528 0.47396 0.42718 0.27825 0.20859 -0.05340 0.33014 -1.03087 -0.51147 -0.13518 -0.18392 0.39259 -0.20964 0.18557 0.57337 -0.27781 0.20511 -0.47241 0.12104 0.66375 0.83279 -0.11280 0.20786 -0.07434 0.04811 -0.36898 -0.05114 -0.15233 -0.14001 -0.20450 0.20728 -0.01986 -0.20754 -0.23030 -0.02275 -0.34491 -0.18491 0.33183 0.51897 -0.55661 0.59399 0.40836 0.95829 0.79294 -0.26624 -0.23617 -1.31914 -0.35563 0.70644 -0.08711 -1.02812 -0.80239 -0.17973 -1.57436 0.72690 -0.66352 0.69409 -0.14990 -0.39462 1.28890 -1.08401 -0.44949 -0.68707 1.19211 0.41832 0.52576 -0.26825 -0.35850 -0.00839 0.28718 -0.23532 0.04725 0.09894 -0.14748 0.40998 -0.68238 -0.36682 -0.08067 -0.02261 0.36061 -0.40446 -0.24455 0.10260 0.37972 -0.07013 -0.20647 -0.33220 -0.88303 -0.05849 -0.18294 -0.42960 -0.02213 -0.31090 -0.57041 0.87298 -0.24551 -0.04000 0.56554 -0.43128 0.14540 0.16433 -0.55825 -0.66872 -1.25913 -0.07099 -0.49158 0.62643 0.45762 1.25903 0.26188 -0.25758 0.23771 -0.43705 0.85348 -0.04562 -1.57425 -0.19766 -1.03265 -1.19269 0.38277 1.11128 -1.94939 -0.59935 0.89417 0.00013 -0.03879 0.85934 0.06872 0.60927 -0.01492 -0.06637 0.01765 -0.00482 0.02539 0.00102 -0.03156 0.02579 -0.02079 -0.00603 -0.01760 0.04063 0.06630 -0.03702 -0.04726 -0.00813 -0.00733 -0.00745 0.00490 0.00115 0.01011 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 2.0561 0.6475 -0.7879 2.2952 -113.9413 -124.2990 -133.5578 1.4559 1.2205 -0.4421 9.9914 -0.3663 -9.6251 1.4559 1.2205 -0.4421 145.9288 -14.2169 -5.8492 25.0623 -14.3079 9.8810 -8.8202 1.3311 3.8682 0.0462 -3490.0494 -2640.6204 -1085.1004 1.7557 12.6094 -51.2772 -15.1203 10.4264 3.4494 -1050.8996 -901.0734 -627.8277 -0.7644 14.5179 -2.0653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:21,16,17,14,15,20,9,10,7,8,19,13,11,12,18,6,5,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:51NNCCC3C3CCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s4;s4;s1;s5;s6;s7;s8;s9;s10;s2s12;s13s18;s11;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s2;s2;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4006239 0.2649206 0.2046355 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= 263 264 265 265 265 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 17391 NPrTT= 86436 LenC2= 16039 LenP2D= 50960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.17D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 263 263 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -849.736163718893 -849.901797316131 -0.165633597238 -850.240330414081 -0.338533097950 -850.235247446193 0.005082967888 -850.265740787214 -0.030493341020 -850.266447248477 -0.000706461264 -850.266470643681 -0.000023395204 -850.266488177292 -0.000017533611 -850.266809439571 -0.000321262278 -850.266810334763 -0.000000895192 -850.266810578462 -0.000000243699 -850.266810982409 -0.000000403947 -850.266811025465 -0.000000043056 -850.266811026801 -0.000000001336 -850.266811026997 -0.000000000196 -850.266811026998 -0.000000000001 -850.266811027019 -0.000000000021 -850.266811027 17 8.472340161124e+02 -5.739123787419e+03 2.159794564466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441117. IVT= 240592 IEndB= 240592 NGot= 939524096 MDV= 270034100 LenX= 270034100 LenY= 269960759 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.08950110e-01 2.54746625e-01 -3.09979023e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016431143 0.009602866 -0.002267575 -0.010395722 -0.002020252 -0.000183448 0.005565051 0.007805535 0.009932815 -0.013497955 -0.010983610 0.001348592 -0.008336697 -0.001569122 -0.000944547 -0.015109751 0.005993484 -0.001551034 0.003876335 -0.006763042 -0.005191052 -0.000701250 0.000714705 0.003033889 0.004286259 -0.003950899 -0.001264222 0.009811931 -0.009447885 0.011256418 -0.004761121 -0.010589267 -0.005013890 -0.002013128 0.010402225 0.006027049 0.005582125 -0.005280263 0.005919873 0.004295518 0.018157718 -0.027933068 -0.002873453 0.022251745 0.025603482 -0.001194729 -0.016572704 -0.027904350 -0.007872440 -0.000622109 0.021105884 0.033423005 0.001201871 -0.000038348 0.002133714 -0.012536545 -0.000018914 -0.008109924 0.005661864 -0.000433823 -0.015243866 -0.004356541 -0.002300777 -0.006942757 0.003683099 0.004000917 -0.000960807 -0.006567260 -0.003157764 0.007384339 0.003292448 -0.004557095 -0.001100292 -0.006479755 0.000826375 -0.011529172 0.005072905 0.004503643 0.003682837 0.005144815 -0.004302451 -0.007164329 0.003332791 -0.004980564 0.004396233 -0.007391544 -0.005329814 0.007035412 0.009211659 0.005384796 -0.006267711 -0.002973967 -0.012341329 0.002370928 0.005823327 0.000357467 -0.003087593 -0.005306656 0.000413056 0.001696039 0.000971514 0.007727938 0.004789262 -0.004556538 0.004198461 0.000073689 0.006726703 -0.005953078 -0.001465411 -0.000293881 -0.008399152 -0.005698966 -0.004232699 -0.002242790 -0.000246525 0.007529143 0.004574417 0.007551022 -0.000689467 0.003655156 0.000259291 -0.000976842 0.007856011 -0.003857823 -0.004770119 -0.005871138 0.006728828 0.001891741 -0.002306828 -0.000288191 0.006851092 -0.002191257 -0.001915269 -0.005173064 0.007299351 0.005726977 -0.003630104 0.000376651 0.003810639 0.001756377 0.008155384 0.003605474 -0.000766069 0.000248385 0.003171799 0.002085312 0.000166806 -0.007372730 -0.004640780 0.000828735 0.000319765 -0.002023951 -0.008123243 0.033423005 0.008039750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -850.310452485961 -850.310456849016 -0.000004363055 -850.310456838261 0.000000010755 -850.310456857062 -0.000000018801 -850.310456858465 -0.000000001403 -850.310456858706 -0.000000000241 -850.310456858726 -0.000000000020 -850.310456858755 -0.000000000029 -850.310456859 8 8.456425349071e+02 -5.634711357312e+03 2.108483760562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441117. IVT= 240592 IEndB= 240592 NGot= 939524096 MDV= 270034100 LenX= 270034100 LenY= 269960759 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.000338 -13.969708 -9.941349 -9.930636 -9.924163 -9.912107 -9.896695 -9.894033 -9.891879 -9.889444 -9.888246 -9.885044 -9.884953 -9.883002 -9.880483 -9.879453 -9.877569 -9.876774 -9.872402 -9.871449 -9.858772 -0.836029 -0.829707 -0.752091 -0.725217 -0.707620 -0.678898 -0.665898 -0.664818 -0.659867 -0.651404 -0.609218 -0.602582 -0.559358 -0.552408 -0.545345 -0.534706 -0.528015 -0.494466 -0.487062 -0.475567 -0.465803 -0.444802 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15927 0.83083 0.80869 0.84802 0.90474 0.90000 1.24575 0.06758 0.04774 0.41380 1.15902 0.83142 0.80779 0.76142 0.94337 0.97514 1.23744 0.20648 0.21540 0.59022 1.17435 0.81372 0.72842 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15929 0.83094 0.80379 0.84077 0.89437 0.88419 1.24781 0.09114 0.06598 0.44371 1.15902 0.83142 0.80839 0.75908 0.95171 0.97624 1.22900 0.20573 0.22246 0.57398 1.17445 0.81376 0.72678 0.58141 0.80231 0.85512 0.87093 0.01032 -0.06304 0.01705 1.17444 0.81377 0.72745 0.57211 0.86922 0.78503 0.87695 -0.00220 -0.08025 -0.00767 1.17438 0.81366 0.75216 0.44958 0.91552 0.91166 0.76642 -0.12536 -0.15694 0.20400 1.17430 0.81373 0.74417 0.47629 0.90086 0.91140 0.80451 -0.08238 -0.12878 0.21988 1.17431 0.81412 0.72379 0.63760 0.89054 0.89360 0.86619 0.11637 0.13774 0.14254 1.17432 0.81412 0.72451 0.63857 0.88453 0.87886 0.88764 0.12773 0.10249 0.17712 1.17432 0.81411 0.72275 0.65150 0.90933 0.87057 0.86854 0.17692 0.09238 0.13079 1.17431 0.81411 0.72353 0.64916 0.91378 0.88762 0.85314 0.18984 0.15630 0.05658 1.17427 0.81416 0.73105 0.68214 0.81639 0.93142 0.90823 0.07447 0.17293 0.16444 1.17425 0.81399 0.73814 0.56393 0.91248 0.91401 0.82806 0.20600 0.18605 0.28357 1.17436 0.81396 0.75010 0.54472 0.91733 0.93927 0.76543 0.01982 0.19511 0.25274 1.17423 0.81432 0.72044 0.71366 0.89624 0.89690 0.91452 0.19228 0.19970 0.21834 1.17424 0.81431 0.72182 0.70751 0.89609 0.89481 0.91535 0.19033 0.19964 0.23264 1.17424 0.81432 0.72102 0.71198 0.92107 0.87246 0.91341 0.23307 0.15818 0.22225 1.17424 0.81432 0.72225 0.70103 0.91967 0.91902 0.86712 0.23520 0.21829 0.15289 1.17442 0.81402 0.76533 0.32876 0.83068 0.94595 0.78146 -0.06667 -0.28457 0.18030 1.17430 0.81412 0.73987 0.57427 0.92178 0.89583 0.81895 0.20014 0.08602 0.27799 1.17452 0.81400 0.76591 0.44609 0.88495 0.75437 0.92075 -0.00604 0.20377 0.06285 1.17444 0.81429 0.75147 0.60052 0.90675 0.78256 0.92531 0.16639 0.27763 0.22165 0.51775 0.28028 0.51444 0.27395 0.51652 0.29740 0.51229 0.26129 0.51587 0.26891 0.51481 0.28224 0.51493 0.26007 0.51558 0.29421 0.51510 0.26306 0.51511 0.27605 0.51654 0.25426 0.51766 0.24243 0.51220 0.27070 0.51306 0.24286 0.51046 0.27627 0.51217 0.27274 0.51320 0.25612 0.51085 0.27084 0.51273 0.24313 0.51229 0.27349 0.51073 0.27810 0.51088 0.26003 0.50880 0.26590 0.51157 0.28767 0.51573 0.26958 0.51358 0.25594 0.49640 0.20087 0.49649 0.20121 0.51311 0.27050 0.51251 0.27290 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.261993 -0.717031 0.210908 0.271143 0.294912 0.166012 -0.396802 -0.409896 -0.411209 -0.418375 -0.469510 -0.620461 -0.372848 -0.740619 -0.746726 -0.741996 -0.724035 0.530307 -0.503272 -0.021188 -0.621000 0.201979 0.211616 0.186081 0.226415 0.215223 0.202956 0.225003 0.190213 0.221834 0.208843 0.229203 0.239903 0.217103 0.244077 0.213279 0.215095 0.230687 0.218310 0.244138 0.214218 0.211176 0.229092 0.225299 0.200765 0.214687 0.230481 0.302723 0.302300 0.216393 0.214588 0.00000 9.51571915e-01 2.83473418e-01 -1.67069782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4187 0.7205 -0.4246 2.5592 -112.3884 -125.2604 -133.4560 1.8088 3.9248 -0.3802 11.3132 -1.5588 -9.7544 1.8088 3.9248 -0.3802 152.7858 -10.7166 -11.0071 28.5445 -11.2728 19.1664 -10.5059 1.6141 3.8898 -1.6888 -3570.4611 -2788.2226 -1207.0765 44.8844 81.2514 -14.6136 20.3811 -32.8765 32.5761 -1148.8979 -948.8310 -670.4175 -2.4938 10.6950 6.5671 0 -850.3104569 3.042E-9 1.39E-5 8.4110733,-1.158915,-7.2521584,1.3448152,2.9180124,-0.28268 C01 [X(C19H30N2)] 0.9515719 0.2834734 -0.1670698 @ -0.000038406 -0.000003907 0.000023408 -0.000016111 -0.000010988 -0.000005017 0.000023175 0.000042535 -0.000038724 0.000031799 0.000014819 0.000013162 -0.000004550 -0.000033296 -0.000003986 -0.000039363 0.000059829 -0.000019387 -0.000026860 -0.000016953 0.000025138 0.000003077 -0.000013434 0.000004363 -0.000021137 -0.000027054 -0.000012988 0.000001520 -0.000002743 0.000002547 0.000029557 0.000006638 -0.000001706 0.000012988 -0.000000339 0.000006841 0.000023660 -0.000028250 0.000003168 -0.000003103 -0.000006394 -0.000001000 0.000012492 -0.000011413 -0.000010527 0.000012342 0.000025812 0.000005148 0.000013731 -0.000010259 0.000003723 0.000005174 0.000034830 -0.000000715 -0.000020157 -0.000023943 -0.000002404 0.000002649 -0.000008822 0.000035329 -0.000008127 -0.000000700 0.000004229 -0.000006964 0.000001679 -0.000000387 0.000003502 -0.000011035 0.000007846 0.000004540 0.000006790 -0.000009891 0.000008099 -0.000006527 -0.000005836 -0.000011584 0.000008708 0.000011015 0.000002116 -0.000000653 0.000001441 -0.000005345 -0.000003919 0.000002838 0.000000671 -0.000002349 -0.000005479 0.000010194 -0.000000030 -0.000013571 -0.000011116 -0.000000340 -0.000006830 0.000002001 0.000008365 -0.000014958 -0.000006870 -0.000002820 -0.000009902 0.000003725 0.000002132 0.000012173 0.000002532 -0.000006655 -0.000004353 -0.000003566 0.000009164 -0.000010791 0.000006343 -0.000002077 -0.000012365 -0.000006204 0.000007012 -0.000000378 0.000000130 0.000006164 0.000009783 0.000006391 -0.000005428 0.000004098 -0.000002059 -0.000008251 0.000014677 -0.000011508 -0.000007307 -0.000002418 -0.000000329 -0.000006105 0.000007205 0.000001072 0.000016866 -0.000004420 -0.000004409 0.000005749 0.000012273 0.000005369 -0.000001402 -0.000002216 0.000003842 -0.000000279 0.000000039 0.000007521 0.000001794 -0.000006758 0.000008987 0.000000534 -0.000006074 -0.000005601 0.000001504 0.000003351 0.000004171 0.000002748 -0.000000715 256.2166999999999 AuxInfo=1/0/N:21,16,17,14,15,20,9,10,7,8,19,13,11,12,18,6,5,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:51NNCCC3C3CCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s4;s4;s1;s5;s6;s7;s8;s9;s10;s2s12;s13s18;s11;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s2;s2;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000144471 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:21,16,17,14,15,20,9,10,7,8,19,13,11,12,18,6,5,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:51NNCCC3C3CCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s4;s4;s1;s5;s6;s7;s8;s9;s10;s2s12;s13s18;s11;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s2;s2;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32098.inp" -scrdir="/scratch/" chk=000144471-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144471 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000060 0.035355 0.008188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.741107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1830.2746023650 270 624 270 79 79 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 51 51 51 1.00e+00 60 F C19H30N2 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 0 256.2166999999999 AuxInfo=1/0/N:21,16,17,14,15,20,9,10,7,8,19,13,11,12,18,6,5,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:51NNCCC3C3CCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s4;s4;s1;s5;s6;s7;s8;s9;s10;s2s12;s13s18;s11;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s2;s2;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4006239 0.2649206 0.2046355 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= 17391 NPrTT= 86436 LenC2= 16039 LenP2D= 50960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.17D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 263 263 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -849.825074204694 -849.983022945449 -0.157948740755 -850.292491883807 -0.309468938357 -850.282446700889 0.010045182918 -850.309482577212 -0.027035876324 -850.310166586407 -0.000684009195 -850.310184546654 -0.000017960247 -850.310201708617 -0.000017161963 -850.310490637506 -0.000288928889 -850.310491278741 -0.000000641235 -850.310491440668 -0.000000161927 -850.310491805697 -0.000000365029 -850.310491849587 -0.000000043890 -850.310491850739 -0.000000001152 -850.310491850895 -0.000000000156 -850.310491850964 -0.000000000070 -850.310491850957 0.000000000007 -850.310491851 17 8.456423686011e+02 -5.634711402655e+03 2.108483939838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441573. IVT= 241048 IEndB= 241048 NGot= 939524096 MDV= 270033644 LenX= 270033644 LenY= 269960303 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= 36585 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679215222. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.22D+02 1.14D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 7.74D+01 2.14D+00. 153 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 2.19D-01 3.93D-02. 153 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 6.76D-05 9.17D-04. 68 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 3.79D-09 4.25D-06. 5 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.60D-13 2.38D-08. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.91D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 687 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.144 -8.621 222.564 8.547 -0.297 165.543 464.331 -26.271 392.690 29.431 -1.018 270.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7092.600S 2017-07-19T02:51:56.000+02:00 -14.00034 -13.96969 -9.94135 -9.93064 -9.92416 -9.91211 -9.89670 -9.89403 -9.89188 -9.88944 -9.88825 -9.88504 -9.88495 -9.88300 -9.88048 -9.87946 -9.87757 -9.87678 -9.87241 -9.87145 -9.85877 -0.83603 -0.82971 -0.75209 -0.72522 -0.70762 -0.67890 -0.66590 -0.66482 -0.65987 -0.65140 -0.60922 -0.60258 -0.55935 -0.55241 -0.54535 -0.53470 -0.52801 -0.49447 -0.48706 -0.47557 -0.46580 -0.44480 -0.42306 -0.41807 -0.40313 -0.39876 -0.38749 -0.38563 -0.37997 -0.37485 -0.37108 -0.36160 -0.35653 -0.35515 -0.35147 -0.34450 -0.33514 -0.32704 -0.32518 -0.31942 -0.31575 -0.31037 -0.30949 -0.30485 -0.30120 -0.29558 -0.28799 -0.28173 -0.27596 -0.27308 -0.26404 -0.25958 -0.25516 -0.24821 -0.21695 -0.20826 -0.16070 -0.14266 -0.02487 -0.01930 -0.00376 0.06134 0.07677 0.08549 0.08811 0.09524 0.09965 0.10513 0.10769 0.10873 0.11199 0.11741 0.12555 0.13008 0.13408 0.13670 0.14102 0.14728 0.14794 0.15412 0.15758 0.16037 0.16412 0.16568 0.16874 0.17196 0.17693 0.18116 0.18341 0.18591 0.18692 0.19125 0.19986 0.20200 0.20431 0.20854 0.21897 0.21913 0.22691 0.22959 0.23084 0.23674 0.24446 0.24725 0.25254 0.25586 0.26196 0.26686 0.27382 0.27612 0.28782 0.29033 0.29545 0.30268 0.30456 0.31573 0.31691 0.32341 0.33024 0.33832 0.34119 0.35035 0.35743 0.36001 0.36325 0.37733 0.38115 0.38613 0.38811 0.39140 0.39942 0.40319 0.41294 0.41582 0.42051 0.42063 0.42724 0.43096 0.44000 0.44730 0.45464 0.46084 0.46581 0.47299 0.48295 0.48977 0.49930 0.50323 0.51296 0.52543 0.52940 0.53839 0.55236 0.55476 0.56040 0.57304 0.58233 0.59216 0.60418 0.61158 0.62346 0.62854 0.64856 0.65225 0.65709 0.66760 0.69402 0.72731 0.74101 0.75766 0.76498 0.76660 0.80143 0.82223 0.84854 0.85627 0.87911 0.90836 0.91198 0.93085 0.93764 0.94706 0.95197 0.96529 0.97972 0.98171 0.99824 1.01798 1.02798 1.03646 1.04603 1.05666 1.07122 1.07504 1.08762 1.09541 1.10776 1.11583 1.12435 1.13282 1.14509 1.15768 1.16244 1.16540 1.18650 1.19158 1.20462 1.20737 1.22292 1.23146 1.23720 1.24277 1.26265 1.27137 1.28801 1.30123 1.32026 1.32471 1.36376 1.37981 1.41410 1.42627 1.44613 1.46431 1.49755 1.52098 1.53134 1.67476 22.35385 22.43479 22.53837 22.58822 22.59436 22.60306 22.61722 22.61966 22.64613 22.67047 22.67908 22.69200 22.70296 22.71374 22.72739 22.74876 22.75580 22.78047 22.85610 31.50506 31.62968 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.261755 -0.717031 0.210320 0.270932 0.294871 0.165903 -0.396533 -0.409615 -0.410996 -0.418215 -0.469785 -0.620507 -0.372776 -0.740620 -0.746787 -0.742104 -0.724081 0.530297 -0.503238 -0.021140 -0.620997 0.201959 0.211594 0.186052 0.226403 0.215216 0.202935 0.225001 0.190205 0.221926 0.208887 0.229203 0.239912 0.217095 0.244076 0.213272 0.215125 0.230717 0.218319 0.244177 0.214244 0.211193 0.229107 0.225307 0.200767 0.214681 0.230476 0.302723 0.302298 0.216396 0.214591 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 N N C C C C C C C C C C C C C C C C C C C -0.261755 -0.112010 0.210320 0.270932 0.294871 0.165903 0.017021 0.002839 0.007155 -0.003009 -0.038972 -0.391304 -0.132864 -0.066177 -0.082626 -0.072490 -0.068899 0.530297 -0.288557 0.209336 -0.190010 0.00000 -9.50446520e-01 2.83145376e-01 1.74327334e-01 2.74143770e+02 -8.62131736e+00 2.22563528e+02 8.54655075e+00 -2.97169056e-01 1.65543052e+02 -11.1182 -8.3225 -0.0006 -0.0003 0.0008 6.2457 36.0989 51.9975 63.7281 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0728 51.9875 63.6980 74.9451 79.5123 84.1810 95.9596 110.3815 121.5641 154.6136 168.3634 178.0375 187.4737 196.9957 218.6134 228.2125 249.9121 259.9304 262.7325 274.9846 287.4892 291.0917 300.6752 315.5631 323.4313 330.4143 354.4063 356.3645 371.6728 382.2049 411.2730 439.0825 465.5108 484.0681 533.7875 539.0627 573.5290 601.0321 620.5003 634.6267 658.9539 706.3296 729.7926 756.4584 765.3249 778.8322 789.9429 816.9728 830.5145 864.6379 868.6163 907.1992 909.3099 923.1338 924.3786 931.6875 940.8197 946.9188 952.3927 1006.9514 1021.5519 1029.1258 1032.3013 1042.7494 1047.2098 1059.5797 1062.0582 1063.9861 1076.2431 1096.9844 1104.3517 1117.1346 1133.4762 1146.6182 1159.7540 1160.7779 1177.5060 1203.0969 1237.7702 1258.5038 1266.6830 1271.6508 1275.1942 1281.0150 1293.9521 1307.2233 1319.3532 1326.8206 1333.1740 1336.5389 1345.7756 1356.2166 1378.3698 1382.0099 1385.1561 1387.3018 1392.8200 1421.3673 1450.0102 1451.6491 1455.6582 1463.5988 1464.7660 1466.9796 1473.8357 1479.3065 1479.5700 1481.6095 1489.8263 1490.7659 1491.9216 1501.1472 1502.6666 1593.5484 1633.8081 1642.3355 1649.0449 2901.0382 2967.7533 2973.5192 2976.8096 2977.3811 2977.5460 2979.4493 2981.2523 2983.7609 3022.9084 3027.7722 3032.7042 3034.8068 3035.5332 3060.8110 3065.0383 3065.5101 3070.9706 3079.3415 3079.7546 3081.7375 3084.0684 3084.8632 3095.4519 3115.0132 3120.7954 3141.6515 3191.1977 3570.0876 3710.9809 3.8037 3.1788 3.5800 2.2192 2.3549 3.3230 2.6490 2.1811 2.2020 2.6253 1.2696 3.0906 2.3514 1.9266 1.9529 1.7541 1.7702 1.9218 1.5998 1.5342 2.6726 2.6837 1.9694 2.5970 1.7271 1.9475 1.5173 1.7321 3.1052 2.5135 2.9892 3.3483 2.9053 3.2753 2.4811 3.2190 2.5395 3.0089 2.8872 2.5984 2.9139 3.6789 1.6244 2.0967 1.8402 1.3498 1.3281 1.4816 2.5149 1.8107 1.6028 1.7733 1.6975 1.9959 1.8159 1.6532 1.6876 1.6383 1.8172 1.1663 1.6349 1.6258 1.5988 2.4924 2.4478 2.1056 2.1271 2.2670 2.2543 2.2255 2.5854 2.0971 2.0123 2.2004 3.2051 1.5686 3.4807 2.4487 1.6618 1.3238 1.3102 1.2214 1.3349 1.2190 1.2598 1.5043 1.4323 1.7826 1.5201 1.3481 1.4266 1.9286 1.2210 1.2142 1.2320 1.2143 5.5923 1.2003 1.2469 1.2319 1.7839 1.0591 1.0665 1.1506 1.0730 1.0527 1.0429 1.0501 1.0720 1.0646 1.0643 1.3438 1.9070 7.6193 2.4818 1.6420 4.6198 1.0707 1.0576 1.0413 1.0542 1.0411 1.0471 1.0373 1.0501 1.0539 1.1006 1.0978 1.0880 1.0981 1.0973 1.0979 1.0985 1.0984 1.0991 1.0651 1.0996 1.0948 1.0999 1.1000 1.0932 1.0871 1.0905 1.0957 1.1136 1.0447 1.1040 0.0029 0.0051 0.0086 0.0073 0.0088 0.0139 0.0144 0.0157 0.0192 0.0370 0.0212 0.0577 0.0487 0.0440 0.0550 0.0538 0.0651 0.0765 0.0651 0.0684 0.1301 0.1340 0.1049 0.1524 0.1064 0.1253 0.1123 0.1296 0.2527 0.2163 0.2979 0.3803 0.3709 0.4522 0.4165 0.5511 0.4922 0.6404 0.6550 0.6166 0.7455 1.0814 0.5097 0.7069 0.6351 0.4824 0.4883 0.5826 1.0220 0.7976 0.7125 0.8599 0.8270 1.0021 0.9142 0.8455 0.8801 0.8655 0.9712 0.6967 1.0052 1.0145 1.0038 1.5967 1.5816 1.3928 1.4136 1.5121 1.5385 1.5779 1.8578 1.5420 1.5233 1.7045 2.5399 1.2452 2.8434 2.0882 1.5001 1.2353 1.2386 1.1637 1.2789 1.1786 1.2428 1.5145 1.4690 1.8489 1.5918 1.4188 1.5223 2.0901 1.3668 1.3664 1.3927 1.3769 6.3919 1.4288 1.5446 1.5295 2.2271 1.3366 1.3482 1.4589 1.3732 1.3573 1.3451 1.3582 1.4018 1.3940 1.3957 1.7841 2.5370 11.3998 3.9032 2.6094 7.4018 5.3092 5.4884 5.4245 5.5040 5.4377 5.4697 5.4255 5.4989 5.5283 5.9258 5.9297 5.8956 5.9588 5.9573 6.0604 6.0800 6.0815 6.1070 5.9507 6.1452 6.1259 6.1641 6.1676 6.1714 6.2152 6.2578 6.3717 6.6820 7.8450 8.9576 0.0743 0.1009 1.0282 0.0266 0.0761 0.4045 0.3448 0.8958 0.3155 0.0564 0.2505 0.7414 0.7360 0.2626 1.9160 0.5382 0.2841 5.2610 0.3412 0.1309 0.4383 2.1470 3.5212 5.2933 123.9858 158.9405 0.7429 3.4833 1.8153 0.5654 1.0385 5.3994 5.4508 1.0374 5.8959 11.3278 0.7175 3.0740 2.3947 3.7379 2.7384 2.7417 8.6844 5.4436 4.5749 4.3984 5.8464 43.1788 9.1463 17.6224 30.0466 6.3001 7.7717 3.1801 15.3420 31.5947 84.2789 3.8210 2.0678 12.9075 18.5413 2.0619 0.4372 4.7423 0.9033 13.3902 1.7880 3.6832 5.0537 13.3253 8.1218 23.1540 5.1430 0.0366 7.7902 4.9718 63.3084 6.3947 0.7148 3.1913 1.9461 0.3035 10.5348 0.8063 15.4884 1.2392 3.8695 10.8823 11.2926 0.3010 4.9958 66.4382 17.4641 13.4458 21.8694 18.5989 16.0565 13.7183 12.9452 6.0085 7.2427 0.3462 9.3627 5.4256 6.4586 5.6508 5.1701 9.3428 16.8911 6.3193 13.7708 33.5395 71.2147 15.0737 11.0092 314.1410 12.3080 61.6291 32.2360 27.5496 67.9921 29.2416 18.1871 40.1238 44.2625 31.8648 14.6202 9.8847 30.8112 14.7545 18.8588 53.9379 6.4350 72.9086 48.5864 26.6406 36.2191 39.6027 54.8228 45.7778 8.8887 14.7422 27.0627 22.8193 27.3346 66.8962 17.8427 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 -0.03 -0.02 -0.02 0.14 -0.01 0.01 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