Gaussian 09 GINC-KIMIK2030 CBGUSER 000278460 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.24879999999985 0 1 AuxInfo=1/0/N:24,23,22,21,17,13,18,12,16,10,14,19,9,15,8,11,20,7,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,14.3,17.2,18.3,19.3,21.3,23.1,24.2/rA:54N2N1CCC3C3C3CCCCCCCC3CCCC3C2C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s5;s7;s8;s3;s9;s10;s4;s5;s13s15;s12;s17;s7s18;s2s3;s11;s14;s21;s22;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s21;s1;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23415.inp" -scrdir="/scratch/" chk=000278460.chk nprocshared=4 mem=7GB #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 000278460 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 3 3 4 4 4 4 5 5 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 21 21 22 22 23 23 24 24 6 49 20 5 6 11 20 6 7 14 25 8 15 9 19 10 26 27 12 28 29 13 30 31 21 32 33 17 34 35 16 36 37 22 38 39 16 40 41 42 18 43 44 19 45 46 47 23 48 24 50 51 52 53 54 1.2836 1.0196 1.1551 1.5324 1.5474 1.557 1.4764 1.5341 1.5166 1.5437 1.1223 1.5059 1.3408 1.5064 1.3405 1.5356 1.111 1.1101 1.5353 1.1095 1.112 1.533 1.1069 1.1057 1.5032 1.1135 1.1094 1.5333 1.1072 1.1057 1.5352 1.1074 1.1053 1.5006 1.1105 1.1131 1.4995 1.0911 1.1096 1.1119 1.536 1.1072 1.1049 1.4996 1.1083 1.1111 1.089 1.331 1.0918 1.3314 1.0932 1.0799 1.0836 1.0803 1.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 6 5 5 5 6 6 11 6 6 6 7 7 14 3 3 8 1 1 3 4 4 9 5 5 5 10 10 26 7 7 7 12 12 28 8 8 8 13 13 30 3 3 3 21 21 32 9 9 9 17 17 34 10 10 10 16 16 36 4 4 4 22 22 38 5 5 16 13 13 13 15 15 41 12 12 12 18 18 43 17 17 17 19 19 45 7 7 18 11 11 23 14 14 24 21 21 51 22 22 53 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 49 6 11 20 11 20 20 7 14 25 14 25 25 8 15 15 3 4 4 9 19 19 10 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 21 32 33 32 33 33 17 34 35 34 35 35 16 36 37 36 37 37 22 38 39 38 39 39 16 40 40 15 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 18 47 47 23 48 48 24 50 50 51 52 52 53 54 54 118.8612 106.6072 110.3907 111.4765 113.029 108.7951 106.6042 108.6814 108.3724 110.6767 115.0989 107.7825 106.2055 115.3629 122.4578 122.1767 118.7505 124.9767 116.1884 114.0599 123.1992 122.6821 112.2279 108.7879 110.8762 109.4457 109.5873 105.6957 112.6719 110.7503 108.5672 109.3398 109.8114 105.4437 110.5677 109.9225 109.8707 109.8952 110.3377 106.1538 113.0826 108.8558 108.9108 110.0253 109.5899 106.1328 110.9124 109.6773 109.8364 109.7625 110.3362 106.2055 110.6827 109.7091 110.3978 109.7079 110.1096 106.1311 112.0393 110.7749 108.7996 108.964 110.6744 105.3855 123.8704 122.6049 113.5131 113.436 109.6612 109.8446 109.648 108.2656 105.6874 110.549 109.71 110.3562 109.7237 110.1642 106.2458 112.7504 109.7078 109.7891 109.9309 108.5791 105.8448 123.5919 122.0222 114.3667 123.3954 114.8363 121.7647 123.3383 114.9179 121.7378 123.3277 123.2758 113.3936 123.0672 124.0975 112.8353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A101 A102 2 2 20 20 3 3 7 7 -1 -2 180.5772 estimate D2E/DX2|estimate D2E/DX2 178.7422 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 49 49 6 6 11 11 20 20 5 5 11 11 20 20 5 5 5 6 6 6 20 20 20 7 7 14 14 25 25 6 6 14 14 25 25 6 6 6 7 7 7 25 25 25 3 3 3 15 15 15 3 3 8 8 4 4 4 19 19 19 4 4 9 9 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 3 3 32 32 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 4 4 38 38 39 39 5 5 5 40 40 40 12 12 12 43 43 43 44 44 44 17 17 45 45 46 46 11 11 48 48 14 14 50 50 1 1 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 5 5 5 5 5 5 5 5 5 5 7 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 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 6 6 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 15 15 15 15 9 9 9 9 9 9 19 19 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 24 24 24 24 3 4 8 15 8 15 8 15 1 4 1 4 1 4 21 32 33 21 32 33 21 32 33 1 3 1 3 1 3 9 19 9 19 9 19 22 38 39 22 38 39 22 38 39 10 26 27 10 26 27 16 40 16 40 12 28 29 12 28 29 18 47 18 47 13 30 31 13 30 31 13 30 31 17 34 35 17 34 35 17 34 35 16 36 37 16 36 37 16 36 37 23 48 23 48 23 48 18 43 44 18 43 44 18 43 44 15 41 42 15 41 42 15 41 42 24 50 24 50 24 50 13 41 42 13 41 42 19 45 46 19 45 46 19 45 46 7 47 7 47 7 47 51 52 51 52 53 54 53 54 179.6463 3.1209 73.802 -105.6306 -49.3169 131.2505 -167.6015 12.9659 -101.5969 75.2308 19.8594 -163.313 138.0664 -45.1059 -166.4091 70.9827 -44.3182 74.2948 -48.3134 -163.6143 -45.1819 -167.7901 76.9089 -53.2144 130.1802 72.5264 -104.079 -171.3911 12.0035 -80.6111 96.6656 157.6672 -25.0561 39.3808 -143.3425 171.5343 -66.5582 48.8394 -66.577 55.3304 170.728 52.5887 174.4962 -70.1062 -159.5874 79.1539 -36.668 19.8469 -101.4117 142.7663 177.6733 -1.0076 -1.7209 179.5981 -165.9847 -43.1603 72.1589 16.7227 139.5471 -105.1337 -179.2695 2.4121 -2.2241 179.4574 -48.2367 73.2704 -170.2645 72.6435 -165.8494 -49.3843 -171.8798 -50.3727 66.0924 -44.9492 76.454 -167.1809 -168.5595 -47.1563 69.2088 76.2006 -162.3961 -46.0311 59.5512 -61.6556 -178.2762 -61.972 176.8212 60.2006 -178.6957 60.0975 -56.5231 -99.7851 80.8963 22.1696 -157.1489 138.505 -40.8135 59.6102 -61.5305 -178.2667 -61.743 177.1163 60.3801 -178.4496 60.4097 -56.3265 -41.039 -163.9982 80.2674 80.1685 -42.7906 -158.5251 -163.3801 73.6607 -42.0738 -144.6326 36.2457 92.4295 -86.6922 -23.0076 157.8707 12.6354 135.6017 -109.5525 -168.5764 -45.61 69.2357 -44.4267 -167.3051 76.7754 76.7058 -46.1726 -162.0921 -166.6625 70.4592 -45.4603 16.4403 -165.1248 139.1939 -42.3712 -105.4477 72.9872 -179.1731 1.4925 0.0995 -179.2348 -178.9166 1.0915 0.1468 -179.845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18717 LenP2D= 58240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.96D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00164 0.00360 0.00389 0.00443 0.00506 0.00529 0.00551 0.00586 0.00595 0.00784 0.00837 0.01071 0.01229 0.01303 0.01448 0.01660 0.01674 0.01700 0.01753 0.01957 0.02946 0.02965 0.02987 0.03001 0.03005 0.03027 0.03046 0.03109 0.03375 0.04085 0.04104 0.04120 0.04215 0.04244 0.04354 0.04410 0.04896 0.04901 0.05223 0.05247 0.05257 0.05411 0.05461 0.05709 0.05729 0.05929 0.05961 0.06116 0.06633 0.07029 0.07355 0.07387 0.07440 0.07915 0.07954 0.07988 0.07997 0.08175 0.09253 0.09362 0.09374 0.09422 0.09443 0.09470 0.09537 0.09545 0.09923 0.11634 0.11781 0.12167 0.12173 0.12829 0.12956 0.13863 0.15743 0.15984 0.15999 0.16005 0.16014 0.16035 0.16060 0.16367 0.18248 0.18591 0.18624 0.18722 0.19112 0.19175 0.20587 0.20768 0.21973 0.22180 0.22450 0.23093 0.23184 0.23193 0.24632 0.25521 0.26035 0.27262 0.28035 0.28064 0.28106 0.28113 0.28178 0.28359 0.28661 0.28959 0.29569 0.29812 0.31073 0.31133 0.31268 0.31753 0.31872 0.31962 0.32277 0.32300 0.32356 0.32378 0.32454 0.32489 0.32498 0.32611 0.32635 0.32652 0.32668 0.32733 0.32791 0.32871 0.32898 0.32943 0.32955 0.33057 0.33101 0.33133 0.33143 0.33494 0.34119 0.34582 0.34654 0.34726 0.35113 0.35510 0.35861 0.36002 0.36048 0.36732 0.43603 0.54956 0.55191 0.59223 0.59687 0.72156 1.26734 RFO step: Lambda=-1.10816973D-07. 1 2 3 0.00150687 0.00000124 0.00000000 0.00000074 0.00000002 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 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.46266 1.97399 2.25493 2.94767 2.96015 2.98803 2.79678 2.93193 2.89922 2.96004 2.09184 2.88169 2.57425 2.88484 2.57672 2.92109 2.09776 2.09167 2.92086 2.09511 2.10080 2.91840 2.09624 2.09077 2.86246 2.08071 2.09376 2.91956 2.09500 2.09070 2.92180 2.09422 2.09069 2.86315 2.09718 2.08863 2.86922 2.07672 2.09452 2.10148 2.92233 2.09461 2.09100 2.87211 2.09530 2.10054 2.07649 2.56321 2.08008 2.56350 2.07809 2.07167 2.07183 2.07103 2.07465 1.94908 1.87988 1.92284 1.92911 1.93263 1.91735 1.88246 1.90617 1.89551 1.88905 2.01758 1.88470 1.86693 2.02130 2.13347 2.12828 2.04373 2.15783 2.07884 2.00308 2.15639 2.12236 1.95378 1.90833 1.91623 1.90582 1.93010 1.84637 1.97260 1.90601 1.90195 1.92129 1.91843 1.83865 1.93186 1.91109 1.91446 1.90726 1.93101 1.86696 1.99405 1.86455 1.86828 1.91725 1.91476 1.90231 1.93321 1.91058 1.91723 1.90229 1.93193 1.86728 1.92881 1.90227 1.93406 1.90946 1.92097 1.86704 1.96879 1.90024 1.89676 1.92636 1.90764 1.86070 2.16413 2.08904 2.03002 1.96926 1.92589 1.91997 1.90708 1.89714 1.83980 1.92482 1.90452 1.93259 1.91067 1.92164 1.86862 1.96227 1.92359 1.91598 1.90920 1.90651 1.84240 2.16431 2.09449 2.02427 2.17128 2.02869 2.08304 2.17198 2.02892 2.08226 2.11992 2.11621 2.04701 2.12284 2.12283 2.03751 3.16087 3.10909 3.12493 0.06446 1.22490 -1.89977 -0.88478 2.27373 -2.96353 0.19498 -1.59534 1.46894 0.50819 -2.71071 2.58567 -0.63323 -2.95865 1.20058 -0.83520 1.24676 -0.87719 -2.91297 -0.85167 -2.97562 1.27178 -0.88425 2.34001 1.33021 -1.72871 -2.93204 0.29223 -1.29360 1.79276 2.84642 -0.35041 0.75694 -2.43989 2.96122 -1.17735 0.84289 -1.17316 0.97145 2.99170 0.92601 3.07063 -1.19231 -2.81909 1.34989 -0.66849 0.30564 -1.80857 2.45624 -3.13882 0.00166 0.02072 -3.12199 -2.93666 -0.79174 1.20825 0.25898 2.40390 -1.87930 -3.06908 0.08882 0.01362 -3.11166 -0.84098 1.26276 -2.97665 1.27468 -2.90476 -0.86098 -2.98374 -0.87999 1.16379 -0.79185 1.30625 -2.93145 -2.92826 -0.83016 1.21532 1.33721 -2.84788 -0.80239 1.07107 -1.02785 -3.07790 -1.03495 -3.13386 1.09927 -3.08615 1.09812 -0.95193 -1.98657 1.17540 0.10813 -3.01308 2.19894 -0.92228 1.06771 -1.03166 -3.08414 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-0.00005 0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00003 -0.00005 0.00004 0.00004 -0.00003 -0.00002 0.00005 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00007 0.00008 0.00001 -0.00002 0.00002 0.00052 0.00018 0.00097 -0.00051 0.00022 0.00035 0.00014 0.00027 0.00016 0.00029 -0.00036 0.00105 -0.00023 0.00118 -0.00030 0.00111 0.00181 0.00168 0.00167 0.00177 0.00164 0.00163 0.00181 0.00168 0.00167 0.00067 -0.00083 0.00056 -0.00095 0.00067 -0.00084 0.00016 0.00011 0.00022 0.00017 0.00019 0.00014 -0.00037 -0.00047 -0.00042 -0.00038 -0.00048 -0.00043 -0.00043 -0.00052 -0.00047 -0.00010 -0.00014 -0.00011 -0.00022 -0.00027 -0.00024 0.00001 -0.00012 0.00015 0.00001 -0.00020 -0.00020 -0.00019 -0.00015 -0.00015 -0.00014 0.00020 0.00000 0.00015 -0.00005 0.00011 0.00008 0.00008 0.00019 0.00016 0.00016 0.00017 0.00015 0.00014 0.00010 0.00014 0.00014 0.00012 0.00016 0.00016 0.00010 0.00015 0.00015 0.00006 0.00006 0.00003 0.00007 0.00007 0.00005 0.00006 0.00007 0.00004 0.00156 0.00136 0.00165 0.00145 0.00176 0.00156 -0.00002 -0.00004 -0.00004 -0.00007 -0.00009 -0.00009 -0.00008 -0.00010 -0.00010 -0.00014 -0.00014 -0.00016 -0.00014 -0.00014 -0.00017 -0.00013 -0.00013 -0.00015 0.00030 0.00038 0.00038 0.00046 0.00034 0.00042 0.00005 0.00008 0.00009 0.00018 0.00021 0.00022 0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 0.00003 0.00004 0.00002 -0.00009 0.00010 -0.00008 0.00010 -0.00009 0.00009 -0.00016 -0.00005 0.00004 0.00015 0.00010 0.00007 0.00002 -0.00001 2.46268 1.97396 2.25498 2.94770 2.96001 2.98809 2.79675 2.93193 2.89921 2.96002 2.09181 2.88168 2.57426 2.88486 2.57671 2.92110 2.09775 2.09169 2.92085 2.09512 2.10078 2.91840 2.09626 2.09077 2.86244 2.08069 2.09377 2.91955 2.09501 2.09071 2.92181 2.09424 2.09070 2.86316 2.09721 2.08863 2.86925 2.07674 2.09451 2.10148 2.92234 2.09463 2.09102 2.87212 2.09530 2.10054 2.07653 2.56320 2.08011 2.56350 2.07811 2.07172 2.07187 2.07108 2.07471 1.94901 1.87984 1.92295 1.92908 1.93266 1.91733 1.88240 1.90625 1.89549 1.88906 2.01747 1.88466 1.86703 2.02138 2.13338 2.12830 2.04385 2.15785 2.07879 2.00310 2.15633 2.12239 1.95381 1.90839 1.91616 1.90581 1.93011 1.84636 1.97260 1.90600 1.90196 1.92130 1.91842 1.83866 1.93187 1.91109 1.91444 1.90724 1.93104 1.86697 1.99396 1.86460 1.86817 1.91737 1.91475 1.90235 1.93322 1.91061 1.91719 1.90231 1.93192 1.86729 1.92877 1.90229 1.93408 1.90947 1.92097 1.86705 1.96874 1.90023 1.89679 1.92632 1.90768 1.86073 2.16410 2.08901 2.03007 1.96925 1.92593 1.91994 1.90707 1.89715 1.83981 1.92485 1.90451 1.93258 1.91067 1.92161 1.86863 1.96226 1.92361 1.91599 1.90918 1.90650 1.84240 2.16429 2.09449 2.02430 2.17127 2.02868 2.08307 2.17199 2.02893 2.08225 2.11991 2.11614 2.04709 2.12285 2.12280 2.03753 3.16139 3.10927 3.12589 0.06396 1.22512 -1.89942 -0.88464 2.27400 -2.96337 0.19526 -1.59570 1.46999 0.50796 -2.70953 2.58537 -0.63212 -2.95685 1.20226 -0.83353 1.24852 -0.87555 -2.91134 -0.84986 -2.97394 1.27346 -0.88357 2.33918 1.33077 -1.72966 -2.93137 0.29139 -1.29344 1.79287 2.84664 -0.35024 0.75713 -2.43975 2.96085 -1.17782 0.84248 -1.17355 0.97097 2.99127 0.92559 3.07011 -1.19278 -2.81919 1.34975 -0.66859 0.30542 -1.80884 2.45601 -3.13881 0.00153 0.02086 -3.12198 -2.93685 -0.79194 1.20806 0.25884 2.40375 -1.87944 -3.06888 0.08883 0.01377 -3.11171 -0.84088 1.26284 -2.97657 1.27487 -2.90460 -0.86082 -2.98357 -0.87985 1.16393 -0.79176 1.30639 -2.93131 -2.92814 -0.83000 1.21548 1.33731 -2.84773 -0.80225 1.07112 -1.02778 -3.07786 -1.03488 -3.13379 1.09931 -3.08609 1.09819 -0.95190 -1.98501 1.17677 0.10978 -3.01163 2.20069 -0.92072 1.06768 -1.03169 -3.08418 -1.03541 -3.13478 1.09592 -3.08454 1.09927 -0.95321 -0.73182 -2.87064 1.38984 1.36277 -0.77604 -2.79875 -2.87369 1.27069 -0.75202 -2.19060 0.94411 1.96269 -1.18579 -0.07842 3.05629 0.19952 2.34886 -1.93499 -2.94086 -0.79153 1.20782 -0.78377 -2.91871 1.34229 1.31190 -0.82304 -2.84523 -2.92155 1.22669 -0.79549 0.25769 -2.89943 2.40077 -0.75635 -1.87376 1.25231 -3.11471 0.03683 0.00611 -3.12553 -3.14073 0.00490 0.00795 -3.12961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000014 0.009946 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.353705e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 3 3 4 4 4 4 5 5 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 21 21 22 22 23 23 24 24 6 49 20 5 6 11 20 6 7 14 25 8 15 9 19 10 26 27 12 28 29 13 30 31 21 32 33 17 34 35 16 36 37 22 38 39 16 40 41 42 18 43 44 19 45 46 47 23 48 24 50 51 52 53 54 1.3032 1.0446 1.1933 1.5598 1.5664 1.5812 1.48 1.5515 1.5342 1.5664 1.107 1.5249 1.3622 1.5266 1.3635 1.5458 1.1101 1.1069 1.5457 1.1087 1.1117 1.5444 1.1093 1.1064 1.5147 1.1011 1.108 1.545 1.1086 1.1063 1.5461 1.1082 1.1063 1.5151 1.1098 1.1053 1.5183 1.099 1.1084 1.1121 1.5464 1.1084 1.1065 1.5199 1.1088 1.1116 1.0988 1.3564 1.1007 1.3565 1.0997 1.0963 1.0964 1.0959 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 6 5 5 5 6 6 11 6 6 6 7 7 14 3 3 8 1 1 3 4 4 9 5 5 5 10 10 26 7 7 7 12 12 28 8 8 8 13 13 30 3 3 3 21 21 32 9 9 9 17 17 34 10 10 10 16 16 36 4 4 4 22 22 38 5 5 16 13 13 13 15 15 41 12 12 12 18 18 43 17 17 17 19 19 45 7 7 18 11 11 23 14 14 24 21 21 51 22 22 53 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 49 6 11 20 11 20 20 7 14 25 14 25 25 8 15 15 3 4 4 9 19 19 10 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 21 32 33 32 33 33 17 34 35 34 35 35 16 36 37 36 37 37 22 38 39 38 39 39 16 40 40 15 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 18 47 47 23 48 48 24 50 50 51 52 52 53 54 54 111.6741 107.7092 110.1706 110.5296 110.7316 109.8559 107.857 109.2158 108.605 108.2347 115.5991 107.9852 106.967 115.812 122.2391 121.9416 117.0969 123.6344 119.1087 114.7682 123.552 121.6022 111.9434 109.3394 109.7921 109.1952 110.5864 105.7894 113.0219 109.2066 108.9736 110.082 109.9178 105.3467 110.6873 109.4971 109.6904 109.278 110.6389 106.9692 114.2504 106.8311 107.0443 109.8506 109.7077 108.9943 110.7649 109.4682 109.8493 108.9933 110.6915 106.9875 110.5127 108.9923 110.8135 109.4039 110.0637 106.9733 112.8032 108.8756 108.6766 110.3725 109.2998 106.6101 123.9954 119.6929 116.3116 112.8302 110.3452 110.0061 109.2679 108.6984 105.4128 110.2839 109.121 110.7295 109.4733 110.1016 107.0638 112.4299 110.2138 109.7774 109.3889 109.2347 105.5617 124.0058 120.0057 115.9824 124.405 116.2356 119.3493 124.4456 116.2485 119.3047 121.4625 121.25 117.2853 121.6297 121.629 116.7409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 2 20 3 7 -1 181.1048 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 49 49 6 6 11 11 20 20 5 5 11 11 20 20 5 5 5 6 6 6 20 20 20 7 7 14 14 25 25 6 6 14 14 25 25 6 6 6 7 7 7 25 25 25 3 3 3 15 15 15 3 3 8 8 4 4 4 19 19 19 4 4 9 9 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 3 3 32 32 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 4 4 38 38 39 39 5 5 5 40 40 40 12 12 12 43 43 43 44 44 44 17 17 45 45 46 46 11 11 48 48 14 14 50 1 1 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 5 5 5 5 5 5 5 5 5 5 7 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 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 6 6 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 15 15 15 15 9 9 9 9 9 9 19 19 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 24 24 24 3 4 8 15 8 15 8 15 1 4 1 4 1 4 21 32 33 21 32 33 21 32 33 1 3 1 3 1 3 9 19 9 19 9 19 22 38 39 22 38 39 22 38 39 10 26 27 10 26 27 16 40 16 40 12 28 29 12 28 29 18 47 18 47 13 30 31 13 30 31 13 30 31 17 34 35 17 34 35 17 34 35 16 36 37 16 36 37 16 36 37 23 48 23 48 23 48 18 43 44 18 43 44 18 43 44 15 41 42 15 41 42 15 41 42 24 50 24 50 24 50 13 41 42 13 41 42 19 45 46 19 45 46 19 45 46 7 47 7 47 7 47 51 52 51 52 53 54 53 179.045 3.6935 70.1816 -108.849 -50.6942 130.2752 -169.798 11.1714 -91.4065 84.1642 29.117 -155.3123 148.1479 -36.2814 -169.5184 68.7881 -47.8533 71.4339 -50.2595 -166.9009 -48.7973 -170.4907 72.8678 -50.6637 134.073 76.2153 -99.0481 -167.9932 16.7434 -74.1176 102.7176 163.0879 -20.077 43.3693 -139.7955 169.6653 -67.4572 48.2943 -67.2174 55.6601 171.4116 53.0565 175.934 -68.3145 -161.522 77.3427 -38.3014 17.5118 -103.6235 140.7324 -179.8414 0.0949 1.187 -178.8767 -168.258 -45.3632 69.2275 14.8387 137.7335 -107.6758 -175.8455 5.0891 0.7802 -178.2852 -48.1848 72.3507 -170.5493 73.0338 -166.4306 -49.3307 -170.9556 -50.42 66.68 -45.3698 74.8424 -167.9599 -167.7769 -47.5647 69.633 76.6164 -163.1714 -45.9738 61.3676 -58.8913 -176.3507 -59.2984 -179.5572 62.9834 -176.8235 62.9177 -54.5417 -113.822 67.3456 6.1957 -172.6367 125.9897 -52.8426 61.175 -59.1095 -176.7083 -59.3201 -179.6047 62.7966 -176.726 62.9894 -54.6093 -41.9226 -164.4674 79.6413 78.0894 -44.4554 -160.3467 -164.6429 72.8122 -43.0791 -125.5295 54.0714 112.4322 -67.9669 -4.5126 175.0883 11.429 134.5749 -110.8718 -168.5092 -45.3634 69.1899 -44.9077 -167.2317 76.9066 75.1647 -47.1593 -163.021 -167.3941 70.2819 -45.5798 14.7693 -166.131 137.5586 -43.3418 -107.3529 71.7467 -178.4504 2.1132 0.348 -179.0884 -179.9561 0.2766 0.4544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 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0.61639 0.43815 -0.30468 0.07463 0.06218 0.38196 -0.07145 -0.47239 0.36453 0.22399 0.02347 -0.13708 0.54734 0.23189 1.01271 0.53447 -0.29424 -1.08818 0.01053 0.75707 0.19882 -0.10808 -0.41594 -1.22231 -0.10831 -0.01997 -0.72029 -0.39497 0.68396 0.14346 -0.78621 -0.82195 0.65546 0.39989 0.33900 0.23982 -0.17554 0.32550 0.22496 -0.38073 0.42562 -0.19048 -0.11883 0.65673 0.21365 -0.08395 0.13042 0.24747 -0.46560 0.30835 -0.29438 0.15328 0.24007 0.36989 0.18950 -0.44839 0.46495 -0.17756 -0.13833 0.22602 0.19138 -0.47433 -0.26189 -0.24366 0.04622 -0.37685 -0.17723 -0.06829 -0.33030 -0.36259 -0.37211 0.05243 -0.15350 -0.02819 0.02806 0.22368 -0.16813 0.38418 -0.29202 0.47933 0.87001 0.45800 1.54643 -1.01647 1.47940 -0.66862 0.32218 0.19167 -0.38891 -1.15952 0.27796 0.37941 1.22065 -0.90696 0.55750 0.86462 -0.84834 0.27947 -0.21810 -0.31572 0.31327 0.91650 0.71807 -0.72931 0.30811 -0.02560 0.02118 -0.00040 -0.00368 -0.01633 -0.00581 0.00627 -0.02741 0.00457 -0.00707 0.02122 -0.03666 -0.01126 -0.00372 -0.01067 -0.01173 -0.02528 0.01837 0.08087 0.01523 -0.01654 -0.00852 -0.00518 0.00574 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 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 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.3310 1.9569 -2.4930 3.1865 -131.8236 -147.2945 -154.7510 -3.7940 -0.5953 2.4872 12.7994 -2.6715 -10.1280 -3.7940 -0.5953 2.4872 -16.0445 19.0961 -31.4783 -4.2141 7.8670 0.1451 2.3743 20.1727 11.7118 2.7266 -6283.2100 -3516.0967 -1332.2802 239.6443 5.2579 167.0553 82.0720 -16.5052 132.2101 -1638.0198 -1254.0381 -830.7385 33.8842 3.3674 71.8990 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:24,23,22,21,17,13,18,12,16,10,14,19,9,15,8,11,20,7,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,14.3,17.2,18.3,19.3,21.3,23.1,24.2/rA:54N2N1CCC3C3C3CCCCCCCC3CCCC3C2C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s5;s7;s8;s3;s9;s10;s4;s5;s13s15;s12;s17;s7s18;s2s3;s11;s14;s21;s22;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s21;s1;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216104 0.1751279 0.1387669 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= 288 288 289 290 291 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18584 LenP2D= 57547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.92D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 290 290 291 292 292 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -963.859908617901 -963.965000634767 -0.105092016866 -964.217274534219 -0.252273899452 -962.963065963607 1.254208570612 -964.215068781038 -1.252002817431 -964.368453189079 -0.153384408042 -964.368843964342 -0.000390775263 -964.369197054895 -0.000353090553 -964.369253901239 -0.000056846344 -964.369260512356 -0.000006611117 -964.369463693102 -0.000203180747 -964.369472200764 -0.000008507662 -964.369470364956 0.000001835808 -964.369472410018 -0.000002045062 -964.369472478546 -0.000000068528 -964.369472480925 -0.000000002379 -964.369472481057 -0.000000000131 -964.369472481091 -0.000000000035 -964.369472481142 -0.000000000050 -964.369472481 19 9.601059360987e+02 -6.494982883783e+03 2.442236228521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. -1.30219658e-01 7.69920306e-01 -9.80808347e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016985569 -0.018996794 -0.010496458 0.024863596 -0.010337142 0.081166413 -0.002759007 -0.005389746 0.004530483 -0.001851228 0.004070154 0.004844709 0.004455942 -0.008234177 -0.004515527 0.003000785 0.003403391 0.011468139 -0.012894846 0.000103294 0.012811439 -0.001593472 -0.002842285 -0.010893784 0.002793498 -0.005684869 0.007122886 -0.003056567 0.000497475 -0.005340448 -0.010263999 -0.004481555 -0.014195799 0.002722367 -0.003340427 0.005474768 -0.006159083 0.003482589 -0.000717483 -0.008220281 -0.000520293 -0.008973466 -0.004652689 0.012356473 0.013381579 -0.006929701 0.007386241 0.003353510 0.005447733 -0.003067338 -0.000859128 0.009895670 -0.001134141 -0.004382239 0.011156279 0.005110639 -0.012381642 -0.025030040 0.012797194 -0.076463598 -0.015747320 0.007790970 0.009518519 0.005580117 -0.015969681 -0.001825278 0.016804685 -0.013073064 -0.013965288 -0.004476764 0.021908119 0.005421401 0.000135505 -0.004168489 -0.009077158 0.000101545 0.000630650 -0.001026686 -0.000164501 -0.000596418 0.002272699 -0.001140731 -0.000180093 -0.002003511 -0.000024700 -0.000083300 0.001124464 0.001466135 0.001139286 0.001149691 -0.000333160 -0.000541517 -0.000699439 0.004298608 0.002159380 0.006762228 0.001598345 0.002062229 0.002487362 0.000316843 0.001545902 -0.000842727 0.000066821 -0.000681211 0.000560540 0.000648065 -0.001551528 -0.000439633 -0.000486679 0.001106597 0.000199087 0.000621567 -0.003116908 0.000135740 0.004904508 0.001790905 0.000794126 0.005873768 -0.004202724 0.002551964 0.001142423 0.000829015 0.000065794 -0.000350295 0.000506118 0.000814586 -0.001734790 -0.000359943 0.000055468 0.001526107 0.000239166 -0.000142684 0.000464789 0.000914558 -0.000443384 0.001235930 0.000102288 -0.000670172 -0.004940817 0.005287841 -0.002212584 0.002803291 -0.003752518 0.004667842 0.013268431 0.010820650 -0.002067760 0.004044438 0.002706765 0.001880210 0.006024171 -0.009161029 0.007998089 -0.003337394 0.006500651 -0.007508179 0.008241347 0.007557418 0.005919772 -0.012369673 -0.003338770 -0.006389452 0.081166413 0.011230455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -964.385404272668 -964.385428773878 -0.000024501211 -964.385428551358 0.000000222521 -964.385428885272 -0.000000333915 -964.385428918752 -0.000000033480 -964.385428926416 -0.000000007664 -964.385428928005 -0.000000001589 -964.385428928032 -0.000000000026 -964.385428928045 -0.000000000014 -964.385428928 9 9.590568581764e+02 -6.424765486869e+03 2.407714077178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.014761 -13.993137 -9.966048 -9.965190 -9.947863 -9.921723 -9.920117 -9.909606 -9.907714 -9.907083 -9.906180 -9.903287 -9.902517 -9.902155 -9.897974 -9.897465 -9.897113 -9.896418 -9.895624 -9.893588 -9.891168 -9.890571 -9.890060 -9.889279 -0.851553 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0.198081 0.198850 0.202328 0.207558 0.209347 0.213289 0.218651 0.219807 0.224614 0.227375 0.232427 0.239336 0.243294 0.251315 0.262673 0.264810 0.272376 0.272727 0.279382 0.287316 0.287887 0.292152 0.298349 0.300298 0.302219 0.308670 0.309512 0.315111 0.320483 0.323599 0.327484 0.332474 0.341463 0.349489 0.351229 0.356952 0.361134 0.368222 0.371293 0.372379 0.375978 0.385750 0.393411 0.394676 0.401982 0.405035 0.417698 0.418704 0.427286 0.432559 0.436589 0.441262 0.453953 0.462968 0.467044 0.470360 0.477604 0.488635 0.491078 0.492459 0.503433 0.508289 0.514456 0.523518 0.527446 0.531257 0.535283 0.539638 0.547421 0.548997 0.558765 0.568993 0.579919 0.584315 0.595766 0.597494 0.608323 0.617816 0.630994 0.638150 0.655222 0.663258 0.675408 0.680335 0.690928 0.695107 0.711217 0.741756 0.756986 0.778054 0.800818 0.817375 0.825532 0.841434 0.860298 0.878168 0.884560 0.889362 0.894948 0.904720 0.920594 0.942608 0.947455 0.963027 0.973569 0.982105 0.997166 1.005554 1.022126 1.025216 1.033000 1.046530 1.059900 1.066288 1.085421 1.091304 1.099605 1.109958 1.113634 1.120728 1.131769 1.145736 1.148505 1.164894 1.165553 1.174665 1.184430 1.188931 1.209044 1.213729 1.227361 1.240240 1.258008 1.265491 1.299411 1.305984 1.335129 1.353362 1.364170 1.398702 1.425144 1.432276 1.439457 1.456760 1.466512 1.485805 1.516534 1.585239 22.375933 22.432027 22.458001 22.470275 22.556445 22.573969 22.584657 22.603242 22.612809 22.625075 22.634321 22.652733 22.662182 22.674084 22.690265 22.696907 22.699971 22.704326 22.712013 22.731642 22.753599 22.768763 31.519369 31.565210 22.047292 22.045931 15.954997 15.956917 15.946743 15.955305 15.955818 15.955515 15.956202 15.956547 15.956498 15.956343 15.955157 15.957299 15.956334 15.957820 15.955118 15.958094 15.958324 15.956589 15.956549 15.958527 15.956559 15.958171 1.843983 2.157406 1.481547 1.427831 1.444661 1.409455 1.510221 1.509903 1.432850 1.437228 1.566741 1.532490 1.453163 1.478348 1.400693 1.408156 1.385727 1.492247 1.413256 1.280628 1.250284 1.263026 1.128808 1.014207 1.087093 1.113128 1.046557 1.090988 1.310589 1.081025 1.090010 1.015544 1.168201 1.140458 1.091284 1.156789 1.151238 1.214853 1.310839 1.304747 1.190477 1.138981 1.166115 1.121088 1.305485 1.304448 1.245581 1.388141 1.312223 1.531551 1.452269 1.402910 1.159094 1.197448 1.347845 1.388887 1.354865 1.418353 1.434386 1.236215 1.197600 1.340071 1.268969 1.400579 1.690318 1.427542 1.325185 1.445902 1.698447 1.696608 1.725903 1.287897 1.088521 1.229767 0.988840 1.170341 1.123027 1.064797 1.119989 1.129159 1.070736 1.220271 1.126718 1.161215 1.169359 1.108802 1.266370 1.231109 1.090008 1.282145 1.329882 1.132752 1.265570 1.225520 1.312977 1.206909 1.265558 1.276868 1.305344 1.295422 1.485925 1.422354 1.347647 1.470860 1.355515 1.277219 1.302588 1.353609 1.357983 1.244842 1.341191 1.247466 1.157524 1.305972 1.125909 1.429484 1.380618 1.430441 1.438527 1.521409 1.288668 1.464230 1.343727 1.376452 1.455737 1.366802 1.532076 1.549765 1.409987 1.519466 1.519938 1.428509 1.662588 1.646511 1.598336 1.511986 1.550526 1.409424 1.476594 1.669216 1.599611 1.733461 1.651034 1.758921 1.791549 1.847695 1.563120 2.079363 2.099256 1.917860 2.022285 1.967883 1.966439 1.905182 1.833444 1.950613 1.867894 2.042347 2.066906 2.176126 1.938351 2.020076 2.229373 1.819411 2.325818 2.357462 2.451387 1.927305 1.925386 2.193963 2.187343 2.207412 2.011029 2.352657 2.140443 2.270945 2.136529 2.391147 2.361734 2.751826 2.189761 2.329088 1.861952 2.389224 2.020022 2.048401 2.147941 2.029077 1.901121 1.754050 1.817019 2.199318 2.190474 2.264837 2.311374 3.164086 2.342161 2.423948 3.015282 2.887153 3.020739 3.009065 2.989706 2.828239 3.032979 3.038218 2.914789 2.982340 3.045913 3.061438 2.936879 2.974291 2.968799 3.048109 3.039340 2.987324 3.016212 2.868321 2.692586 2.593774 2.778738 2.770484 2.632829 2.714859 2.751330 2.605137 2.719029 2.773893 2.727507 2.709189 2.877761 2.710419 2.760713 2.828875 2.818343 2.955360 2.778067 2.744910 2.799137 2.996748 2.942908 2.957999 2.988594 2.966457 2.853676 2.848516 2.843019 2.936985 3.199024 3.206863 3.256610 3.803081 57.409165 57.399969 57.405200 57.403511 57.419279 57.407749 57.408636 57.408362 57.412107 57.403755 57.401028 57.402755 57.384271 57.384345 57.386309 57.384474 57.393237 57.390608 57.392138 57.401987 57.389912 57.398496 80.058865 80.065452 9.590568581763D+02 PT14636.500S 2018-03-25T12:46:50.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15969 0.83036 0.88003 0.77726 0.98139 1.01485 0.95670 0.19104 0.31807 0.16058 1.16032 0.82965 0.94037 0.75168 0.85183 0.83893 1.06678 0.20392 0.20261 0.15823 1.17430 0.81365 0.72921 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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 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15983 0.83024 0.88709 0.81736 0.97420 0.98205 0.95294 0.20282 0.30946 0.17582 1.16042 0.82960 0.94807 0.77027 0.83310 0.82702 1.05503 0.22122 0.21979 0.16221 1.17436 0.81370 0.72553 0.65269 0.88503 0.89376 0.81951 -0.04898 -0.03301 -0.05387 1.17430 0.81386 0.71526 0.69539 0.86626 0.84656 0.92238 0.05019 0.02223 0.21933 1.17445 0.81381 0.74567 0.44712 0.80913 0.84448 0.89633 0.00017 0.02748 -0.10291 1.17460 0.81365 0.76749 0.46187 0.81416 0.80276 0.85905 0.11445 0.15456 0.01301 1.17444 0.81389 0.74610 0.43249 0.87310 0.83036 0.85055 -0.13625 0.01836 -0.02025 1.17423 0.81415 0.71860 0.67049 0.91418 0.89382 0.87731 0.17663 0.13236 0.15391 1.17424 0.81415 0.72053 0.66269 0.87894 0.89944 0.90144 0.08694 0.17118 0.19896 1.17429 0.81423 0.72086 0.64289 0.88500 0.87852 0.89176 0.13599 0.13109 0.15556 1.17428 0.81410 0.72462 0.71052 0.90245 0.81893 0.94889 0.18285 0.07188 0.20566 1.17429 0.81425 0.72141 0.63374 0.85901 0.92201 0.87520 0.09133 0.21901 0.10988 1.17429 0.81428 0.72276 0.62793 0.88340 0.91784 0.85496 0.14522 0.20360 0.06185 1.17427 0.81410 0.72322 0.68715 0.92237 0.84673 0.90051 0.19667 0.09032 0.17613 1.17440 0.81400 0.74168 0.61819 0.84262 0.83205 0.91914 0.13801 0.12835 0.16217 1.17427 0.81422 0.72299 0.64711 0.88007 0.89659 0.89506 0.12486 0.16781 0.12009 1.17430 0.81428 0.72305 0.62802 0.91404 0.87455 0.86595 0.19970 0.12980 0.08223 1.17427 0.81422 0.72230 0.65173 0.87621 0.88340 0.91030 0.11833 0.12064 0.17613 1.17440 0.81403 0.73866 0.60705 0.88319 0.85465 0.85866 0.06640 0.21704 0.21164 1.17465 0.81348 0.78485 0.38193 0.78371 0.77169 0.94707 0.23793 0.26129 0.13160 1.17448 0.81408 0.75976 0.45966 0.81413 0.82454 0.93462 0.08735 0.10950 0.04945 1.17449 0.81409 0.76219 0.44012 0.93085 0.87042 0.76660 0.05896 0.00661 0.16613 1.17447 0.81424 0.75575 0.60748 0.82640 0.84320 0.93455 0.23157 0.21688 0.19135 1.17445 0.81424 0.75211 0.61135 0.92553 0.89603 0.78616 0.20265 0.17964 0.27069 0.51205 0.24094 0.51201 0.26598 0.51013 0.21902 0.51165 0.25854 0.50978 0.25510 0.51325 0.28695 0.51457 0.27593 0.50944 0.22686 0.50975 0.26762 0.51352 0.28415 0.51472 0.27875 0.51355 0.28120 0.51514 0.27506 0.51104 0.28436 0.51224 0.25325 0.51422 0.24853 0.51135 0.26741 0.50960 0.28041 0.51332 0.28388 0.51527 0.27816 0.51248 0.27650 0.50993 0.27710 0.51853 0.25698 0.51423 0.25102 0.49815 0.25974 0.51533 0.24955 0.51340 0.27324 0.51143 0.26030 0.51297 0.27067 0.51306 0.27553 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.291802 -0.026718 0.171288 -0.325743 0.344250 0.024396 0.417215 -0.525673 -0.508511 -0.430189 -0.554187 -0.420129 -0.406137 -0.531480 -0.370596 -0.443065 -0.405919 -0.447517 -0.425721 -0.288197 -0.027566 0.009545 -0.595889 -0.612848 0.247006 0.222014 0.270851 0.229810 0.235119 0.199799 0.209503 0.263700 0.222637 0.202335 0.206530 0.205253 0.209799 0.204598 0.234510 0.237249 0.221239 0.209998 0.202791 0.206579 0.211026 0.212969 0.224485 0.234751 0.242114 0.235120 0.213359 0.228270 0.216364 0.211414 0.00000 1.21301354e-02 5.80017571e-01 -1.04286754e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0308 1.4743 -2.6507 3.0333 -130.7003 -145.9347 -157.4735 -4.1495 0.2153 1.6042 14.0026 -1.2319 -12.7707 -4.1495 0.2153 1.6042 -8.2661 -0.4940 -48.8089 1.5029 8.6293 -6.6404 6.0495 10.2983 13.1720 -4.5197 -6674.3272 -3538.9416 -1447.7420 264.1737 20.0251 208.4761 104.9185 31.9680 96.2630 -1696.7562 -1342.5914 -812.5826 26.6294 17.2896 86.6579 0 -964.3854289 5.171E-9 2.726E-5 10.4105543,-0.9158505,-9.4947038,-3.0850686,0.1600379,1.1926789 C01 [X(C22H30N2)] 0.0121301 0.5800176 -1.0428675 @ 0.000014502 -0.000029165 -0.000048109 0.000000251 -0.000006857 0.000140719 0.000071356 0.000050857 0.000046054 -0.000007211 -0.000036625 0.000025697 -0.000024092 -0.000009975 -0.000053865 -0.000112491 0.000048749 0.000023119 0.000002047 0.000045502 -0.000002124 -0.000023190 0.000016620 0.000027422 -0.000000693 -0.000023079 0.000013972 -0.000004646 -0.000013883 -0.000001369 0.000032009 -0.000068323 -0.000051333 -0.000000069 0.000020806 -0.000012244 -0.000004157 0.000002957 -0.000009352 -0.000002979 -0.000008766 -0.000004823 0.000023575 -0.000000821 0.000029702 -0.000039986 0.000006630 0.000000431 -0.000010436 -0.000004912 0.000011383 0.000013094 -0.000013224 -0.000015851 -0.000000797 -0.000006644 0.000019962 0.000023549 0.000001560 -0.000177221 -0.000008933 0.000011039 -0.000008725 -0.000027110 0.000010773 0.000012878 -0.000034219 0.000027668 0.000034444 0.000045705 -0.000033521 -0.000014451 0.000021728 -0.000010698 -0.000004185 0.000003143 0.000002157 -0.000009028 0.000009812 -0.000006507 -0.000003884 0.000002501 0.000005849 0.000005613 0.000006677 0.000008636 -0.000004382 0.000003016 0.000006841 0.000000888 0.000001610 -0.000007382 -0.000002030 0.000006217 -0.000004459 0.000014113 -0.000009814 0.000013246 0.000012810 -0.000000105 0.000000329 0.000003027 -0.000003369 -0.000011175 0.000002654 -0.000003171 -0.000009767 -0.000000303 -0.000000890 0.000001394 0.000001440 0.000017609 -0.000002238 -0.000013510 0.000005610 -0.000001896 -0.000002014 0.000003045 -0.000009690 0.000000885 0.000012151 -0.000004006 -0.000004586 0.000003720 -0.000000983 -0.000013354 -0.000000969 0.000000009 0.000002600 0.000009455 0.000011320 0.000005458 -0.000003534 0.000004497 0.000004166 -0.000003443 0.000009751 0.000004800 -0.000015390 0.000011725 -0.000012071 0.000002916 -0.000004694 0.000013751 0.000006072 -0.000002546 0.000020029 0.000006406 0.000003954 -0.000000101 0.000022467 -0.000020249 0.000004024 0.000009421 0.000005917 -0.000018086 0.000001295 0.000022115 0.000005206 -0.000039267 0.000001184 -0.000000248 292.24879999999985 AuxInfo=1/0/N:24,23,22,21,17,13,18,12,16,10,14,19,9,15,8,11,20,7,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,14.3,17.2,18.3,19.3,21.3,23.1,24.2/rA:54N2N1CCC3C3C3CCCCCCCC3CCCC3C2C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s5;s7;s8;s3;s9;s10;s4;s5;s13s15;s12;s17;s7s18;s2s3;s11;s14;s21;s22;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s21;s1;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000278460 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.24879999999985 0 1 AuxInfo=1/0/N:24,23,22,21,17,13,18,12,16,10,14,19,9,15,8,11,20,7,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,14.3,17.2,18.3,19.3,21.3,23.1,24.2/rA:54N2N1CCC3C3C3CCCCCCCC3CCCC3C2C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s5;s7;s8;s3;s9;s10;s4;s5;s13s15;s12;s17;s7s18;s2s3;s11;s14;s21;s22;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s21;s1;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24455.inp" -scrdir="/scratch/" chk=000278460-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 000278460 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000470 0.000105 0.086958 0.023533 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.371785e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2093.6091244230 300 696 300 88 88 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 54 54 54 1.00e+00 60 F C22H30N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:24,23,22,21,17,13,18,12,16,10,14,19,9,15,8,11,20,7,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,14.3,17.2,18.3,19.3,21.3,23.1,24.2/rA:54N2N1CCC3C3C3CCCCCCCC3CCCC3C2C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s5;s7;s8;s3;s9;s10;s4;s5;s13s15;s12;s17;s7s18;s2s3;s11;s14;s21;s22;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s21;s1;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216104 0.1751279 0.1387669 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= 20910 NPrTT= 104790 LenC2= 18584 LenP2D= 57547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.92D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 287 289 289 290 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -963.907285259120 -963.984257645450 -0.076972386330 -964.192844252912 -0.208586607462 -963.313257930687 0.879586322225 -964.302974056799 -0.989716126112 -964.383413088360 -0.080439031561 -964.384755572400 -0.001342484040 -964.384953343019 -0.000197770619 -964.385000065236 -0.000046722216 -964.385007858418 -0.000007793182 -964.385406752463 -0.000398894045 -964.385413275143 -0.000006522680 -964.385412450377 0.000000824765 -964.385413351646 -0.000000901268 -964.385413368953 -0.000000017307 -964.385413371616 -0.000000002663 -964.385413371814 -0.000000000198 -964.385413371891 -0.000000000077 -964.385413371853 0.000000000038 -964.385413372 19 9.590568509180e+02 -6.424765880520e+03 2.407714491807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523252 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= 790000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 3.12D+02 5.04D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.80D+02 2.75D+00. 162 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 9.41D-01 5.46D-02. 162 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 4.29D-04 1.29D-03. 75 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 3.76D-08 4.34D-05. 3 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 4.92D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.58D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 728 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.213 -22.841 232.702 16.196 -11.076 213.262 407.925 -40.297 385.483 59.216 -40.346 455.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11589.100S 2018-03-25T13:35:23.000+02:00 -14.01476 -13.99314 -9.96605 -9.96519 -9.94786 -9.92171 -9.92011 -9.90961 -9.90771 -9.90707 -9.90617 -9.90327 -9.90251 -9.90216 -9.89798 -9.89747 -9.89712 -9.89643 -9.89565 -9.89358 -9.89117 -9.89058 -9.89004 -9.88928 -0.85155 -0.83630 -0.77399 -0.76205 -0.74021 -0.73025 -0.69910 -0.68949 -0.67486 -0.66818 -0.65743 -0.64605 -0.60869 -0.58396 -0.56394 -0.55680 -0.54350 -0.53392 -0.51855 -0.50043 -0.49908 -0.46801 -0.45434 -0.45022 -0.44345 -0.43416 -0.42174 -0.41412 -0.41015 -0.40083 -0.39895 -0.38415 -0.38111 -0.37848 -0.37517 -0.37365 -0.37021 -0.36477 -0.35225 -0.34667 -0.34325 -0.33794 -0.33425 -0.33224 -0.32721 -0.31763 -0.31281 -0.30617 -0.30398 -0.29940 -0.29649 -0.29276 -0.28716 -0.28270 -0.27716 -0.27607 -0.27325 -0.26916 -0.26028 -0.23010 -0.22773 -0.22407 -0.21138 -0.20200 -0.06441 -0.03032 -0.02772 -0.01994 -0.01534 -0.00768 -0.00149 0.06449 0.07097 0.07956 0.08891 0.09526 0.09886 0.10330 0.10720 0.10896 0.11037 0.11575 0.11777 0.12178 0.12534 0.12871 0.13404 0.13712 0.14229 0.14569 0.14768 0.15125 0.15593 0.15919 0.16436 0.16717 0.16893 0.17498 0.17765 0.18084 0.18305 0.18504 0.19062 0.19421 0.19807 0.19884 0.20233 0.20754 0.20935 0.21328 0.21865 0.21981 0.22461 0.22738 0.23244 0.23931 0.24330 0.25131 0.26266 0.26481 0.27238 0.27274 0.27938 0.28732 0.28788 0.29216 0.29836 0.30031 0.30222 0.30868 0.30953 0.31511 0.32049 0.32361 0.32748 0.33247 0.34148 0.34948 0.35128 0.35695 0.36113 0.36824 0.37130 0.37239 0.37599 0.38575 0.39340 0.39468 0.40199 0.40502 0.41772 0.41871 0.42730 0.43256 0.43658 0.44130 0.45397 0.46295 0.46704 0.47036 0.47759 0.48863 0.49106 0.49244 0.50341 0.50829 0.51442 0.52347 0.52741 0.53126 0.53527 0.53963 0.54742 0.54899 0.55876 0.56896 0.57990 0.58433 0.59575 0.59751 0.60831 0.61778 0.63099 0.63815 0.65525 0.66328 0.67541 0.68035 0.69094 0.69508 0.71123 0.74176 0.75700 0.77805 0.80080 0.81738 0.82553 0.84144 0.86030 0.87816 0.88455 0.88937 0.89495 0.90469 0.92059 0.94259 0.94745 0.96301 0.97356 0.98211 0.99717 1.00555 1.02213 1.02521 1.03300 1.04653 1.05990 1.06629 1.08542 1.09129 1.09960 1.10995 1.11363 1.12074 1.13177 1.14574 1.14850 1.16490 1.16555 1.17466 1.18445 1.18893 1.20904 1.21373 1.22736 1.24025 1.25800 1.26551 1.29942 1.30597 1.33515 1.35334 1.36419 1.39871 1.42514 1.43227 1.43946 1.45676 1.46651 1.48581 1.51656 1.58527 22.37594 22.43204 22.45801 22.47029 22.55644 22.57397 22.58465 22.60324 22.61281 22.62507 22.63432 22.65274 22.66218 22.67408 22.69026 22.69691 22.69998 22.70433 22.71202 22.73165 22.75360 22.76877 31.51937 31.56521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.291879 -0.026672 0.171115 -0.325958 0.344559 0.024689 0.417487 -0.526127 -0.508702 -0.429771 -0.554448 -0.420002 -0.406762 -0.531220 -0.370501 -0.442822 -0.405908 -0.447625 -0.425856 -0.288233 -0.027296 0.009427 -0.596018 -0.612828 0.247082 0.222050 0.270862 0.229851 0.235129 0.199742 0.209495 0.263752 0.222661 0.202308 0.206515 0.205414 0.209868 0.204551 0.234472 0.237186 0.221229 0.209986 0.202786 0.206579 0.211027 0.212986 0.224487 0.234727 0.242105 0.235157 0.213354 0.228257 0.216367 0.211368 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.049774 -0.026672 0.171115 -0.078876 0.344559 0.024689 0.417487 -0.033214 -0.043722 -0.020535 -0.068036 -0.011179 0.008521 -0.092198 -0.133315 -0.011608 0.003457 -0.023613 -0.201369 -0.288233 0.207430 0.244584 -0.154408 -0.185093 0.00000 8.06480666e-02 -6.33895099e-01 -1.00818596e+00 2.71212506e+02 -2.28405469e+01 2.32701706e+02 1.61957235e+01 -1.10763909e+01 2.13262033e+02 -9.3029 -2.0076 -0.0005 0.0001 0.0003 8.2452 13.3785 24.1442 38.7040 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6938 23.9752 38.6693 47.7002 52.8544 57.3129 66.9633 77.0320 82.6944 97.6015 117.0648 133.1184 141.1797 154.8599 160.4269 169.1240 214.0026 225.0086 240.7658 253.1529 267.9487 283.7800 298.1906 306.6906 318.8624 342.6738 361.5583 406.7422 414.3742 440.3465 440.5687 450.5053 480.9182 496.7150 500.2724 516.1636 539.5817 552.8785 597.0401 640.1212 664.3157 693.7866 714.1798 739.4356 761.1050 800.4283 803.0418 812.3404 833.1237 846.6534 855.0796 862.2734 868.0457 909.2823 910.5098 919.3161 922.4148 923.9453 926.9522 940.7692 941.1123 945.5028 950.5689 961.4530 970.9496 980.0903 1005.7230 1007.9333 1018.0862 1024.7327 1056.4455 1065.4840 1072.1511 1078.5998 1078.6935 1099.8314 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