Gaussian 09 GINC-KIMIK2033 CBGUSER 000213151 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.24819999999977 0 1 AuxInfo=1/0/N:25,24,9,21,23,20,22,7,8,15,18,14,17,19,5,6,11,13,10,12,4,16,2,3,1/E:(8,9)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:49O1NNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s5;s6;s7s8;s4;s4;s3s10;s11;s10;s11;s1s3s13;s12;s13;s3;s14;s15;s17s20;s18s21;s19;s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24867.inp" -scrdir="/scratch/" chk=000213151.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 000213151 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 19 19 20 20 21 21 22 23 24 24 25 25 16 4 5 6 12 16 19 10 11 26 7 27 28 8 29 30 9 31 32 9 33 34 35 36 12 14 13 15 17 16 18 20 37 21 38 22 39 23 40 24 41 42 22 43 23 44 45 46 25 47 48 49 1.2221 1.5075 1.5028 1.5021 1.4367 1.4159 1.4979 1.5195 1.5192 1.1264 1.5374 1.1107 1.1129 1.5377 1.113 1.1102 1.5327 1.104 1.1157 1.5332 1.1106 1.1047 1.1057 1.1061 1.4133 1.4039 1.4019 1.4028 1.4139 1.4948 1.4035 1.3937 1.0905 1.3966 1.0884 1.3913 1.0903 1.3958 1.0927 1.5026 1.1244 1.1128 1.3995 1.0875 1.3995 1.0897 1.0896 1.0887 1.3304 1.102 1.0802 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 12 12 16 2 2 2 10 10 11 2 2 2 7 7 27 2 2 2 8 8 29 5 5 5 9 9 31 6 6 6 9 9 33 7 7 7 8 8 35 4 4 12 4 4 13 3 3 10 11 11 16 10 10 20 11 11 21 1 1 3 12 12 22 13 13 23 3 3 3 24 24 41 14 14 22 15 15 23 17 17 20 18 18 21 19 19 25 24 24 48 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 6 6 16 19 19 10 11 26 11 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 12 14 14 13 15 15 10 17 17 16 18 18 20 37 37 21 38 38 3 13 13 22 39 39 23 40 40 24 41 42 41 42 42 22 43 43 23 44 44 20 45 45 21 46 46 25 47 47 48 49 49 110.2692 111.5791 110.5373 125.5404 116.5558 116.3919 110.2894 111.2451 110.5819 106.589 109.0865 108.942 109.2567 112.6672 108.1889 110.1059 109.428 107.117 109.234 108.362 112.7239 108.925 110.2555 107.2426 111.2511 109.8362 108.6536 110.795 109.5482 106.6241 111.3014 109.0466 109.6249 109.7172 110.6849 106.3294 109.8276 110.1803 110.2305 110.1302 110.2527 106.1636 123.2042 117.685 119.0849 120.5621 119.8756 119.5282 123.6155 117.1416 119.2424 122.3184 120.1649 117.4246 121.3031 119.4347 119.262 120.1376 120.1453 119.7166 118.7179 121.629 119.19 120.6327 119.7046 119.6618 120.0309 119.4868 120.4798 112.323 108.2136 108.6533 108.6122 112.2683 106.5326 119.5508 120.2589 120.1902 120.2756 119.8458 119.8785 120.1851 119.8239 119.9906 119.8574 120.0072 120.1347 123.0881 114.6603 122.235 123.0325 124.2134 112.7539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 16 16 19 19 12 12 19 19 12 12 12 16 16 16 2 2 11 11 26 26 2 2 10 10 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 3 3 10 10 11 11 18 18 11 11 16 16 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 3 3 41 41 42 42 14 14 43 43 15 15 44 44 19 19 47 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 16 16 16 16 19 19 19 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 10 11 26 10 11 26 7 27 28 7 27 28 8 29 30 8 29 30 10 17 10 17 1 13 1 13 24 41 42 24 41 42 12 14 12 14 12 14 13 15 13 15 13 15 9 31 32 9 31 32 9 31 32 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 3 17 3 17 20 37 20 37 16 18 16 18 21 38 21 38 22 39 22 39 1 3 1 3 23 40 23 40 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 25 47 25 47 25 47 17 45 17 45 18 46 18 46 48 49 48 49 64.3831 -177.562 -56.3624 -172.3717 -54.3167 66.8828 -174.7977 62.484 -55.7426 61.3521 -61.3662 -179.5928 175.6195 57.0815 -61.4479 -61.2879 -179.8258 61.6448 32.0764 -147.6747 -133.3308 46.9181 -170.871 16.8076 -5.4426 -177.764 67.7723 -172.3386 -57.0451 -98.9974 20.8917 136.1852 57.3043 -124.5681 -63.5758 114.5518 178.9408 -2.9316 -55.6422 126.493 64.6244 -113.2404 -177.7966 4.3386 -58.0009 178.9575 62.6764 66.2344 -56.8072 -173.0883 -176.2841 60.6743 -55.6068 57.9266 -63.2517 -179.2847 176.1126 54.9344 -61.0986 -66.4654 172.3563 56.3233 54.6901 176.1762 -66.9815 177.1801 -61.3338 55.5085 -65.4594 56.0267 172.869 -54.6694 -176.1855 66.9889 66.1159 -55.4002 -172.2258 -176.8471 61.6368 -55.1888 -1.623 178.1232 -179.7257 0.0205 -178.4914 1.6517 -0.2842 179.859 5.4575 -178.1233 -176.6704 -0.2512 177.5616 -2.1631 -0.3253 179.9499 179.9502 0.2982 0.1878 -179.4643 131.9338 -55.9765 -44.5784 127.5113 0.7953 -178.6317 177.3862 -2.0408 0.3376 -179.775 -179.8053 0.0821 0.3615 -179.7206 -179.9126 0.0054 -0.1371 -179.9247 179.5151 -0.2725 -0.7592 179.556 178.662 -1.0227 -146.3695 35.083 93.9734 -84.5741 -23.5666 157.8859 -0.1239 179.6634 179.9885 -0.2241 0.1829 179.8672 -179.735 -0.0507 -178.1395 1.6524 0.2999 -179.9082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 17940 LenP2D= 56836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.06D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00351 0.00488 0.00555 0.00730 0.00746 0.01129 0.01141 0.01278 0.01391 0.01499 0.01562 0.01710 0.01762 0.01901 0.01995 0.02048 0.02066 0.02085 0.02091 0.02099 0.02102 0.02114 0.02118 0.02127 0.02129 0.02136 0.02161 0.02168 0.02941 0.03015 0.03026 0.03768 0.04124 0.04311 0.04350 0.04646 0.04959 0.05027 0.05288 0.05485 0.05822 0.05863 0.06062 0.06306 0.06645 0.06813 0.07826 0.08002 0.08046 0.08425 0.08612 0.09082 0.09149 0.09187 0.09967 0.11935 0.12454 0.13466 0.14331 0.15301 0.15593 0.15873 0.15996 0.15997 0.15999 0.16000 0.16000 0.16001 0.16006 0.16018 0.16083 0.16152 0.19276 0.19801 0.21363 0.21783 0.21997 0.22009 0.22108 0.22548 0.22672 0.23170 0.24329 0.24601 0.24832 0.25119 0.26637 0.27637 0.28297 0.28492 0.28740 0.29421 0.29616 0.30329 0.30937 0.31207 0.31370 0.31723 0.32014 0.32109 0.32197 0.32243 0.32436 0.32527 0.32535 0.32568 0.32973 0.33026 0.33127 0.33167 0.33229 0.33533 0.34155 0.34525 0.34730 0.34766 0.34850 0.34873 0.34979 0.35004 0.35120 0.35436 0.36008 0.36189 0.39121 0.39509 0.41180 0.41679 0.42109 0.43336 0.44089 0.44878 0.45198 0.45734 0.45900 0.46051 0.46494 0.48179 0.59896 0.87365 RFO step: Lambda=-4.60155239D-08. 1 2 0.00069718 0.00000022 0.00000013 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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-0.00029 -0.00038 -0.00031 -0.00030 0.00005 0.00000 0.00000 -0.00001 -0.00006 -0.00006 0.00002 -0.00003 -0.00003 0.00038 0.00046 0.00011 0.00019 -0.00031 -0.00030 -0.00005 -0.00005 0.00031 0.00017 0.00023 0.00008 -0.00015 -0.00011 -0.00006 -0.00003 -0.00011 -0.00018 -0.00018 -0.00026 -0.00023 0.00006 -0.00009 0.00020 -0.00004 -0.00003 -0.00017 -0.00016 -0.00010 0.00000 -0.00011 -0.00001 0.00000 -0.00004 -0.00003 -0.00008 0.00003 0.00003 0.00010 0.00011 -0.00002 -0.00002 -0.00003 -0.00003 -0.00088 -0.00072 -0.00090 -0.00074 -0.00079 -0.00063 0.00011 0.00011 0.00001 0.00001 0.00004 0.00004 0.00009 0.00008 0.00020 0.00020 0.00002 0.00002 2.40877 2.82580 2.81217 2.81481 2.71449 2.66432 2.82679 2.89046 2.88019 2.11943 2.91312 2.12369 2.08618 2.91339 2.08497 2.12380 2.91870 2.09197 2.09356 2.91787 2.09192 2.09171 2.09061 2.09778 2.70020 2.67396 2.68391 2.67246 2.68637 2.84183 2.68129 2.66439 2.07267 2.66710 2.07216 2.66074 2.06605 2.66364 2.06814 2.85675 2.09043 2.09087 2.66913 2.06903 2.67363 2.07046 2.07009 2.06980 2.56141 2.07723 2.06964 2.07476 1.94759 1.94982 1.93911 2.19771 2.06564 2.01965 1.97127 1.95171 1.91578 1.86835 1.87166 1.88102 1.94382 1.92909 1.89674 1.90068 1.92213 1.87001 1.94043 1.89699 1.92873 1.91669 1.90620 1.87360 1.93821 1.90490 1.90289 1.93611 1.90285 1.87761 1.93611 1.89517 1.90373 1.91553 1.93416 1.87779 1.91269 1.93072 1.90974 1.93162 1.91066 1.86781 2.13541 2.07104 2.07549 2.08969 2.10962 2.08373 2.14571 2.06408 2.07285 2.17070 2.08516 2.02541 2.12973 2.06343 2.08994 2.11052 2.07742 2.09520 2.09993 2.07764 2.10036 2.11866 2.08694 2.07752 2.10771 2.06464 2.11081 1.97424 1.82253 1.93117 1.92608 1.93506 1.86884 2.07520 2.10179 2.10618 2.08913 2.09550 2.09846 2.09405 2.08676 2.10236 2.08933 2.09454 2.09930 2.17383 2.01059 2.09762 2.12233 2.12415 2.03668 1.00195 3.11083 -1.08563 -3.09858 -0.98970 1.09702 -3.07974 1.08815 -0.95931 1.01484 -1.10045 3.13528 3.07626 0.96457 -1.08718 -1.01958 -3.13126 1.10017 0.70390 -2.47393 -2.45981 0.64555 3.11881 0.08827 -0.00118 -3.03173 0.97566 3.07041 -1.20750 -2.18581 -0.09106 1.91422 1.03352 -2.16219 -1.12214 1.96533 -3.13684 -0.04937 -1.03141 2.12823 1.13626 -1.98728 -3.13848 0.02116 -0.98386 -3.12367 1.11310 1.14794 -0.99187 -3.03829 -3.08945 1.05392 -0.99249 0.99385 -1.11253 3.12904 3.09392 0.98755 -1.05407 -1.13901 3.03779 0.99618 0.94341 3.07790 -1.15172 3.06506 -1.08364 0.96993 -1.15358 0.98091 3.03448 -0.94871 -3.08266 1.14586 1.14557 -0.98838 -3.04305 -3.06611 1.08313 -0.97154 -0.05869 3.11931 3.13716 0.03197 -3.11228 0.04365 -0.02291 3.13302 0.05143 3.12394 -3.10794 -0.03543 3.12971 -0.02113 0.00610 3.13844 -3.12929 0.02498 -0.02238 3.13189 2.42270 -0.82853 -0.65196 2.38000 0.04367 -3.08978 3.12181 -0.01164 0.00298 -3.13188 3.13003 -0.00483 0.01572 -3.13988 -3.11653 0.01105 0.00248 -3.13272 3.13147 -0.00374 -0.02193 3.12519 3.11130 -0.02476 -2.34036 0.85276 1.90835 -1.18170 -0.15931 3.03382 0.00743 -3.14060 -3.14091 -0.00576 -0.00784 3.12821 -3.13540 0.00065 -3.07678 0.05637 0.01086 -3.13917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000009 0.003660 0.000697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.051057e-08 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 19 19 20 20 21 21 22 23 24 24 25 25 16 4 5 6 12 16 19 10 11 26 7 27 28 8 29 30 9 31 32 9 33 34 35 36 12 14 13 15 17 16 18 20 37 21 38 22 39 23 40 24 41 42 22 43 23 44 45 46 25 47 48 49 1.2746 1.4954 1.4881 1.4896 1.4364 1.4099 1.4959 1.5295 1.5242 1.1216 1.5416 1.1238 1.104 1.5417 1.1033 1.1239 1.5445 1.107 1.1079 1.5441 1.107 1.1069 1.1063 1.1101 1.4289 1.415 1.4202 1.4142 1.4216 1.5038 1.4189 1.4099 1.0968 1.4113 1.0965 1.408 1.0933 1.4095 1.0944 1.5117 1.1062 1.1064 1.4124 1.0949 1.4148 1.0956 1.0954 1.0953 1.3554 1.0992 1.0952 1.0979 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 12 12 16 2 2 2 10 10 11 2 2 2 7 7 27 2 2 2 8 8 29 5 5 5 9 9 31 6 6 6 9 9 33 7 7 7 8 8 35 4 4 12 4 4 13 3 3 10 11 11 16 10 10 20 11 11 21 1 1 3 12 12 22 13 13 23 3 3 3 24 24 41 14 14 22 15 15 23 17 17 20 18 18 21 19 19 25 24 24 48 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 6 6 16 19 19 10 11 26 11 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 12 14 14 13 15 15 10 17 17 16 18 18 20 37 37 21 38 38 3 13 13 22 39 39 23 40 40 24 41 42 41 42 42 22 43 43 23 44 44 20 45 45 21 46 46 25 47 47 48 49 49 111.5972 111.7126 111.1084 125.9206 118.3516 115.7168 112.9493 111.8179 109.7689 107.046 107.2395 107.7758 111.3691 110.5336 108.6734 108.9018 110.1301 107.1434 111.1816 108.688 110.5054 109.8169 109.22 107.3485 111.0498 109.1516 109.0218 110.9286 109.0234 107.582 110.9317 108.5888 109.0746 109.75 110.8171 107.59 109.5881 110.6216 109.4208 110.6712 109.4763 107.017 122.3504 118.661 118.9169 119.7253 120.8758 119.3909 122.9354 118.2666 118.7664 124.3713 119.4707 116.0492 122.0231 118.2277 119.7441 120.9224 119.0281 120.0474 120.3108 119.0478 120.3387 121.3891 119.5719 119.035 120.7613 118.2943 120.9427 113.1122 104.4205 110.649 110.3622 110.8656 107.0815 118.9021 120.423 120.6738 119.6993 120.063 120.2329 119.98 119.5641 120.4549 119.7107 120.0081 120.2804 124.5528 115.2095 120.1725 121.6007 121.7099 116.6878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 16 16 19 19 12 12 19 19 12 12 12 16 16 16 2 2 11 11 26 26 2 2 10 10 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 3 3 10 10 11 11 18 18 11 11 16 16 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 3 3 41 41 42 42 14 14 43 43 15 15 44 44 19 19 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 16 16 16 16 19 19 19 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 10 11 26 10 11 26 7 27 28 7 27 28 8 29 30 8 29 30 10 17 10 17 1 13 1 13 24 41 42 24 41 42 12 14 12 14 12 14 13 15 13 15 13 15 9 31 32 9 31 32 9 31 32 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 3 17 3 17 20 37 20 37 16 18 16 18 21 38 21 38 22 39 22 39 1 3 1 3 23 40 23 40 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 25 47 25 47 25 47 17 45 17 45 18 46 18 46 48 49 48 57.3857 178.2104 -62.2301 -177.5468 -56.7221 62.8374 -176.4563 62.3445 -54.9676 58.1408 -63.0584 179.6295 176.2566 55.2666 -62.2867 -58.4051 -179.395 63.0517 40.3361 -141.7353 -140.925 37.0036 178.6921 5.0706 -0.0761 -173.6976 55.879 175.9034 -69.1982 -125.2545 -5.2301 109.6682 59.2173 -123.8985 -64.2854 112.5988 -179.7203 -2.8361 -59.0759 121.9531 65.1216 -113.8494 -179.8021 1.2269 -56.3777 -178.9816 63.7624 65.7695 -56.8344 -174.0904 -177.0147 60.3814 -56.8746 56.9329 -63.754 179.2676 177.2577 56.5707 -60.4076 -65.2719 174.0412 57.0628 54.0659 176.3588 -65.981 175.6359 -62.0711 55.589 -66.0733 56.2197 173.8799 -54.3605 -176.6238 65.6525 65.6368 -56.6265 -174.3502 -175.6762 62.0604 -55.6632 -3.384 178.6972 179.7394 1.8207 -178.3027 2.5184 -1.3097 179.5114 2.9285 178.9792 -178.0852 -2.0344 179.3276 -1.2044 0.3532 179.8212 -179.2886 1.4418 -1.2718 179.4586 138.8241 -47.4745 -37.3491 136.3524 2.5042 -177.0296 178.8764 -0.6574 0.1767 -179.4433 179.3435 -0.2766 0.9006 -179.8995 -178.562 0.6379 0.1405 -179.4939 179.4139 -0.2205 -1.2552 179.0615 178.2661 -1.4171 -134.0424 48.901 109.3923 -67.6643 -9.0823 173.8611 0.4194 -179.9495 -179.9616 -0.3305 -0.4517 179.2308 -179.6502 0.0322 -176.2983 3.2181 0.6212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.24819999999977 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AuxInfo=1/0/N:25,24,9,21,23,20,22,7,8,15,18,14,17,19,5,6,11,13,10,12,4,16,2,3,1/E:(8,9)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:49O1NNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s5;s6;s7s8;s4;s4;s3s10;s11;s10;s11;s1s3s13;s12;s13;s3;s14;s15;s17s20;s18s21;s19;s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.854853 0.000000 2.329460 3.112777 0.000000 4.145020 1.495384 3.030436 0.000000 4.973223 1.488148 3.839300 2.467584 0.000000 4.322139 1.489557 4.293681 2.470436 2.455599 0.000000 5.309518 2.502569 4.592280 3.839277 1.541573 2.928295 0.000000 4.679645 2.501028 4.982644 3.839472 2.927840 1.541696 2.523610 0.000000 5.672668 2.957720 5.502150 4.367714 2.544067 2.542011 1.544492 1.544060 0.000000 4.383824 2.521772 2.517318 1.529538 2.960520 3.844249 4.364482 5.020344 5.301313 0.000000 3.624187 2.500677 3.167546 1.524156 3.826301 2.931843 5.001291 4.333116 5.273822 2.455464 0.000000 3.675548 3.151214 1.436446 2.592308 3.612031 4.532194 4.717333 5.468765 5.786345 1.428867 3.093007 0.000000 2.397366 3.072469 2.528058 2.546918 4.453967 3.538346 5.385463 4.629870 5.698705 3.050742 1.420238 3.017153 0.000000 5.770980 3.624399 3.788083 2.533348 3.687601 4.863459 5.168762 6.085693 6.168634 1.415007 3.479176 2.449328 4.282762 0.000000 4.776921 3.613279 4.530030 2.556410 4.866622 3.648149 6.074339 5.120673 6.137219 3.511072 1.414188 4.329708 2.447119 4.160335 0.000000 1.274614 3.050574 1.409898 3.026782 4.202896 3.802667 4.872858 4.515757 5.405663 3.146215 2.586495 2.535243 1.503794 4.519658 3.859638 0.000000 4.716697 4.482369 2.453227 3.877537 4.672573 5.909889 5.723795 6.794177 6.955468 2.453068 4.380326 1.421570 4.257908 2.797484 5.487366 3.706881 0.000000 2.854376 4.392509 3.662046 3.848048 5.823586 4.570720 6.681297 5.585584 6.827532 4.354990 2.452167 4.243741 1.418883 5.467273 2.812674 2.479642 5.320963 0.000000 2.713584 4.114034 1.495895 4.367521 4.522941 5.262789 4.885059 5.588276 5.916263 3.764354 4.624341 2.518314 3.862950 4.896573 6.000613 2.460865 2.936103 4.828674 0.000000 6.485475 4.836651 4.289350 3.850408 4.746544 6.172405 6.113370 7.304075 7.284242 2.471003 4.665551 2.854215 5.233560 1.409907 5.356213 5.271249 2.442311 6.337875 5.134932 0.000000 5.029476 4.796341 5.242659 3.857515 6.150689 4.677782 7.257651 6.021426 7.214977 4.679932 2.458276 5.247142 2.836584 5.357538 1.411345 4.336959 6.330154 2.442381 6.657847 6.419572 0.000000 6.031957 5.178061 3.758256 4.371258 5.156810 6.609078 6.348774 7.604041 7.624684 2.843123 5.027623 2.467444 5.216537 2.430589 5.923983 4.932688 1.407983 6.269195 4.305713 1.412437 6.847863 0.000000 4.231472 5.111433 4.889982 4.363280 6.554303 5.066388 7.519113 6.222601 7.517635 5.024894 2.839141 5.212800 2.458815 5.920296 2.443816 3.795454 6.260120 1.409522 6.159887 6.856684 1.414822 7.003002 0.000000 3.878630 4.149493 2.509647 4.681270 4.046059 5.367920 4.145713 5.469142 5.395438 4.044981 5.359069 3.039773 4.903257 5.001586 6.766455 3.589068 3.305156 6.050492 1.511720 5.182337 7.633909 4.433785 7.325070 0.000000 5.115699 5.361516 3.673980 5.826509 5.023583 6.622135 5.036131 6.665031 6.392348 4.985689 6.586935 3.946543 6.160522 5.695231 7.976306 4.855786 3.747655 7.280791 2.539055 5.576936 8.861975 4.662609 8.555560 1.355437 0.000000 5.226696 2.151422 4.116832 1.121567 2.745197 2.753174 4.186358 4.192238 4.582711 2.148074 2.150517 3.476936 3.450391 2.546960 2.596503 4.125306 4.599677 4.602607 5.434851 3.956824 4.006443 4.795703 4.828364 5.622982 6.691436 0.000000 5.933255 2.156543 4.768600 2.756926 1.123791 2.750232 2.182147 3.354635 2.829062 3.360065 4.174891 4.320112 5.078124 3.732331 4.955221 5.086897 5.310790 6.406093 5.568076 4.860817 6.315318 5.544658 6.939489 5.089521 5.980602 2.556340 0.000000 5.050412 2.117856 3.462151 2.660700 1.103961 3.403894 2.183244 3.925767 3.502572 2.525460 4.077363 2.995271 4.602591 3.116708 5.213428 4.183433 3.824401 6.019383 4.026497 3.941931 6.497750 4.235322 6.838508 3.413311 4.237733 3.043127 1.792488 0.000000 3.883224 2.118795 4.280910 2.666479 3.403119 1.103327 3.925324 2.178872 3.497944 4.089279 2.497988 4.674568 2.932723 5.197605 3.059510 3.461130 6.093702 3.720639 5.351114 6.505371 3.849545 6.878935 4.128930 5.745993 7.066179 3.057919 3.748218 4.221304 0.000000 5.373990 2.157477 5.157543 2.759411 2.750144 1.123872 3.352446 2.186479 2.827266 4.191922 3.333524 5.147098 4.259115 4.943140 3.702976 4.746384 6.471832 5.237350 6.210326 6.316102 4.818342 6.971045 5.485295 6.237448 7.430983 2.565048 2.565784 3.747757 1.794411 0.000000 6.302420 3.449630 5.376474 4.634564 2.172938 3.926515 1.107016 3.496357 2.198277 4.969211 5.926508 5.340010 6.380088 5.550065 6.969798 5.834382 6.162470 7.712460 5.537607 6.359980 8.214283 6.629569 8.539749 4.555975 5.194474 4.845432 2.480914 2.513228 4.968853 4.163098 0.000000 4.688808 2.776998 4.109755 4.135113 2.171893 3.343523 1.107876 2.801696 2.174473 4.488221 5.136036 4.498433 5.225841 5.458558 6.351817 4.431656 5.454674 6.483739 4.122865 6.281317 7.429743 6.269943 7.484834 3.330490 4.244031 4.728716 3.095261 2.488989 4.157153 4.041453 1.787124 0.000000 3.919352 2.767593 4.550064 4.124899 3.339568 2.165717 2.808170 1.106993 2.182827 5.143590 4.446285 5.302068 4.394839 6.358415 5.393159 4.007747 6.603029 5.282188 4.961194 7.481110 6.159379 7.578223 6.107533 4.931922 6.152432 4.724520 4.040036 4.154013 2.474871 3.093582 3.833251 2.631684 0.000000 5.372678 3.448291 5.947337 4.635792 3.926943 2.171947 3.495473 1.106878 2.196377 5.944089 4.936206 6.460961 5.258486 6.973848 5.491598 5.316167 7.818323 6.024074 6.587174 8.249258 6.256712 8.614465 6.494775 6.537046 7.739350 4.855089 4.167109 4.969883 2.507225 2.486293 4.357286 3.824239 1.786391 0.000000 6.175497 3.954457 6.203793 5.408861 3.507778 3.506802 2.193837 2.194087 1.106299 6.278607 6.251228 6.623721 6.534310 7.177858 7.141660 6.097284 7.744884 7.603858 6.405352 8.230656 8.150104 8.477048 8.354665 5.780829 6.684077 5.680431 3.843689 4.349334 4.345416 3.842921 2.562254 2.496248 2.510047 2.560797 0.000000 6.546671 3.385136 6.235841 4.600628 2.833256 2.828824 2.181275 2.181613 1.110100 5.611113 5.582697 6.321799 6.238891 6.284954 6.257544 6.152932 7.475765 7.363506 6.788789 7.452735 7.397339 7.979960 7.890111 6.254471 7.210467 4.542081 2.660289 3.841209 3.834665 2.655470 2.504662 3.089981 3.096316 2.503806 1.781865 0.000000 6.467114 3.820030 4.672903 2.694178 3.814131 4.836509 5.337312 6.130212 6.173964 2.161786 3.681491 3.435743 4.758688 1.096801 4.065259 5.220635 3.894231 5.893645 5.848426 2.173757 5.337595 3.426803 6.137126 5.893527 6.621636 2.227260 3.537812 3.461843 5.216474 4.664266 5.668229 5.826659 6.580558 6.916715 7.231355 6.098540 0.000000 5.724075 3.850054 5.250762 2.750810 4.886819 3.809036 6.164962 5.327114 6.185260 3.747280 2.169616 4.831714 3.436612 4.091639 1.096534 4.750058 5.930288 3.909063 6.724442 5.347547 2.178092 6.151719 3.438958 7.321038 8.485736 2.317417 4.723669 5.279076 3.432285 3.538144 6.960279 6.619241 5.800522 5.642107 7.237855 6.112298 3.709281 0.000000 4.720812 5.211706 2.660172 4.766378 5.422442 6.611701 6.285980 7.358467 7.538918 3.445419 5.125448 2.179507 4.729708 3.890733 6.278589 3.932202 1.093311 5.658568 2.635251 3.426716 6.987048 2.161479 6.717225 3.122688 3.343605 5.585550 6.174855 4.568931 6.743056 7.285713 6.720648 5.842125 7.018873 8.393418 8.230303 8.167580 4.987505 6.831503 0.000000 2.559061 5.074718 3.847154 4.708935 6.470191 5.274868 7.176510 6.082754 7.341233 5.074497 3.433326 4.682850 2.164035 6.248182 3.906546 2.626767 5.645602 1.094408 4.741392 6.995848 3.441556 6.726822 2.184221 6.087282 7.272370 5.564125 7.170947 6.615345 4.429221 6.062377 8.217712 6.822415 5.595019 6.519661 8.011450 7.992063 6.787420 5.002719 5.779558 0.000000 2.095336 4.371100 2.070157 4.813344 4.943252 5.270821 5.085503 5.405428 5.895754 4.511213 4.862822 3.386344 3.896261 5.764794 6.210707 2.393819 3.979174 4.673460 1.106193 6.138512 6.724668 5.367188 6.066203 2.161642 3.192930 5.919371 6.033166 4.658140 5.236338 6.316265 5.837583 4.215598 4.606734 6.315080 6.267373 6.859377 6.651422 7.023522 3.658363 4.404234 0.000000 3.360918 5.081860 2.151555 5.118990 5.478107 6.274123 5.922287 6.678174 7.006340 4.286880 5.268384 2.887225 4.432800 5.253289 6.576490 3.132097 2.816758 5.233195 1.106425 5.226262 7.130399 4.162285 6.547762 2.168170 2.681234 6.161501 6.475640 4.864063 6.302061 7.190847 6.507975 5.172616 6.049997 7.668838 7.497809 7.857512 6.287571 7.330451 2.133795 5.037567 1.779563 0.000000 7.571239 5.729966 5.384196 4.712695 5.518113 7.005975 6.888946 8.160455 8.051663 3.459076 5.542147 3.949064 6.220012 2.179444 6.062130 6.347089 3.438663 7.276396 6.196567 1.094880 7.120272 2.184395 7.673378 6.161760 6.436978 4.613529 5.458899 4.728515 7.376774 7.019087 7.022568 7.150334 8.421260 9.075986 9.008941 8.109406 2.508502 5.902949 4.334641 7.974507 7.216710 6.241708 0.000000 6.097035 5.703552 6.318671 4.732794 7.003650 5.458695 8.129956 6.803886 7.994582 5.570468 3.448381 6.238787 3.932202 6.078500 2.177517 5.432380 7.266636 3.437318 7.744722 7.125946 1.095637 7.663735 2.182470 8.705389 9.923870 4.681869 7.041849 7.389654 4.640270 5.428423 9.059893 8.382318 7.032196 6.921443 8.938169 8.068914 5.914768 2.509282 7.956065 4.352664 7.819025 8.196604 7.716929 0.000000 6.869521 6.243471 4.621784 5.466668 6.144950 7.687975 7.264020 8.639876 8.600877 3.938479 6.082542 3.452978 6.194704 3.429869 6.942572 5.841304 2.168960 7.168757 4.941716 2.182527 7.800382 1.095437 7.905171 5.013134 4.973071 5.867833 6.524572 5.166157 7.961780 8.054220 7.459811 7.136797 8.578435 9.666889 9.412968 8.965695 4.341367 7.167981 2.479105 7.548751 6.019729 4.594442 2.526231 8.587995 0.000000 4.900239 6.171106 5.792718 5.458540 7.627087 6.044447 8.542043 7.118619 8.476208 6.081279 3.934406 6.186579 3.449231 6.945333 3.438881 4.654604 7.157007 2.174994 6.971939 7.816572 2.182685 7.908578 1.095283 8.218732 9.432279 5.902717 8.019281 7.917562 5.049618 6.457485 9.580182 8.468627 6.950969 7.301318 9.268011 8.860792 7.163021 4.347787 7.530184 2.520149 6.792242 7.279130 8.608453 2.518770 8.756092 0.000000 3.937392 3.453773 2.770026 4.270296 3.184318 4.580528 3.077042 4.534421 4.330583 3.922573 5.108188 3.261797 4.831417 4.925108 6.502364 3.632940 3.844935 6.069907 2.215654 5.343742 7.467982 4.865891 7.281710 1.099219 2.131474 5.142858 4.253967 2.714499 5.097124 5.424428 3.512305 2.235686 4.067935 5.611773 4.700400 5.197904 5.669693 6.971395 3.928717 6.219885 2.621643 3.120643 6.305909 8.519445 5.575430 8.226732 0.000000 5.985177 5.756343 4.566313 6.352865 5.149506 6.973338 4.958879 6.873823 6.358835 5.569235 7.279677 4.718918 6.985891 6.160266 8.659682 5.723862 4.529483 8.174509 3.536095 6.035253 9.636945 5.247727 9.421178 2.142981 1.095193 7.118045 6.028371 4.364846 7.551726 7.709990 4.890985 4.217071 6.434187 7.940271 6.547993 7.126791 6.997956 9.077463 4.246685 8.220977 4.115434 3.773531 6.799530 10.684462 5.513037 10.335468 2.481871 0.000000 5.469339 6.175640 4.029262 6.462603 5.956967 7.472319 6.087877 7.608480 7.432815 5.470464 7.087862 4.273182 6.549377 6.104017 8.450493 5.238848 3.772080 7.556305 2.807846 5.781661 9.241485 4.662099 8.843905 2.146382 1.097895 7.353987 6.898343 5.121191 7.821647 8.297619 6.270701 5.299671 7.053373 8.676976 7.746226 8.253100 7.106804 9.015274 3.087222 7.456014 3.476617 2.492267 6.606000 10.300359 4.770790 9.658239 3.118607 1.866786 0.000000 0.2546218 0.2239290 0.1821942 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= 289 289 289 289 289 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 17839 LenP2D= 56286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.37D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 288 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1035.60260235701 -1035.58987848434 0.012723872667 -1035.85435004073 -0.264471556385 -1035.92570909861 -0.071359057878 -1036.03604319195 -0.110334093342 -1036.03874318126 -0.002699989314 -1036.03952948271 -0.000786301447 -1036.03969325944 -0.000163776727 -1036.03970263900 -0.000009379564 -1036.03985278436 -0.000150145356 -1036.03986101940 -0.000008235046 -1036.03985789866 0.000003120739 -1036.03986170704 -0.000003808380 -1036.03986178896 -0.000000081915 -1036.03986179033 -0.000000001374 -1036.03986179059 -0.000000000254 -1036.03986179064 -0.000000000049 -1036.03986179064 0.000000000000 -1036.03986179 18 1.031474882263e+03 -6.970432626506e+03 2.622359068817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14503906e-01 -4.71052363e-02 -1.29738425e+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 8 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 0.018877868 -0.018644807 0.064872587 0.006921703 -0.004980679 -0.014114494 -0.002312737 -0.005252577 -0.004034056 -0.001202159 -0.005144358 0.009779913 -0.007033604 0.009054374 0.011221029 -0.001564599 0.008687338 0.012678621 -0.006082524 -0.000477183 0.001245558 0.004479214 -0.000311423 0.004983274 -0.001325211 -0.005515023 0.003784384 0.005041232 -0.006579503 -0.006949567 -0.001705083 -0.007592950 -0.012543602 0.002156865 0.005502590 0.012608113 -0.008600084 0.000238035 0.003715079 0.001923754 -0.000508134 -0.003568551 0.000005930 -0.000764324 -0.003379168 -0.023115241 0.017906822 -0.048977389 -0.000040747 -0.001249102 0.005476472 -0.000286406 0.001908753 0.009463757 0.007328643 0.012947419 0.012173590 -0.004066968 0.003093895 -0.010012828 0.009522614 0.002327540 -0.007149018 -0.009021275 0.006548001 -0.002658407 0.007125538 0.005924748 0.004075619 0.020545134 0.003590311 -0.005951098 -0.020722343 -0.009735532 0.001366013 -0.001318148 0.002220975 0.004500815 0.004432896 -0.001656964 -0.003941756 0.004345341 -0.002484613 0.000516854 -0.004092303 -0.002911942 -0.003220597 -0.000453146 -0.001765298 -0.006105276 -0.001432421 -0.000984999 -0.001776676 0.003694471 -0.006947077 -0.006014745 0.000085044 0.000615477 -0.002842497 0.001903466 -0.001029071 -0.000776691 -0.000346728 -0.000633071 0.000690164 0.000921875 0.000095398 -0.002799140 0.002579980 -0.002746301 -0.002052459 -0.000669251 -0.002805748 -0.004455325 -0.000351756 0.001711414 0.001015723 -0.000963470 -0.000416577 0.001527351 0.000422424 0.001382158 -0.012977418 0.001995443 -0.006327734 0.001552712 -0.001794533 0.000958216 -0.004923145 0.003535096 0.000660062 -0.002248929 -0.003032559 0.002811931 -0.000356692 0.003351303 0.002714780 0.001524362 -0.003950182 0.005877898 0.003629760 -0.001450557 -0.012360955 -0.002145251 -0.004261804 0.013047812 0.003573024 0.064872587 0.009387504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.05552983428 -1036.05550552909 0.000024305183 -1036.05550643741 -0.000000908319 -1036.05552786685 -0.000021429439 -1036.05553455492 -0.000006688067 -1036.05552874226 0.000005812656 -1036.05553509998 -0.000006357716 -1036.05553535682 -0.000000256843 -1036.05553535793 -0.000000001110 -1036.05553535827 -0.000000000343 -1036.05553535822 0.000000000051 -1036.05553535830 -0.000000000073 -1036.05553536 12 1.030685596420e+03 -6.907166317867e+03 2.591131608534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.729516 -14.039652 -13.989982 -9.998960 -9.954154 -9.942171 -9.930849 -9.923035 -9.921638 -9.920118 -9.913260 -9.913022 -9.911199 -9.910486 -9.910469 -9.910125 -9.909945 -9.909815 -9.908810 -9.908477 -9.908441 -9.895860 -9.889451 -9.887674 -9.884881 -0.944820 -0.863885 -0.844617 -0.787101 -0.777107 -0.731016 -0.715038 -0.697126 -0.690319 -0.682974 -0.679033 -0.671653 -0.631570 -0.616623 -0.579385 -0.564600 -0.558750 -0.556661 -0.542207 -0.530763 -0.509540 -0.500357 -0.489359 -0.473512 -0.456218 -0.446001 -0.442478 -0.428194 -0.413038 -0.410923 -0.404492 -0.403398 -0.398577 -0.395751 -0.387474 -0.381309 -0.377273 -0.375461 -0.366328 -0.356586 -0.351674 -0.347722 -0.343500 -0.339570 -0.337116 -0.325464 -0.322348 -0.319170 -0.310733 -0.307333 -0.304365 -0.299427 -0.296989 -0.278115 -0.269992 -0.267622 -0.256110 -0.238515 -0.234571 -0.228777 -0.220271 -0.200591 -0.191601 -0.166816 -0.065586 -0.052298 -0.045013 -0.031155 -0.027463 0.005438 0.074033 0.075136 0.082560 0.084786 0.096085 0.098951 0.104589 0.105759 0.106999 0.112392 0.118466 0.121893 0.124488 0.126377 0.131804 0.136458 0.141167 0.144008 0.147638 0.151326 0.158479 0.160663 0.167981 0.170151 0.177395 0.178686 0.180675 0.190217 0.191563 0.194376 0.196906 0.199865 0.204465 0.206601 0.211807 0.218931 0.221032 0.227252 0.228669 0.236188 0.238832 0.245380 0.252935 0.261710 0.265947 0.269467 0.274666 0.279712 0.283082 0.288757 0.289058 0.293427 0.296744 0.297518 0.302720 0.311980 0.320599 0.323080 0.330549 0.332936 0.339938 0.343339 0.350022 0.353549 0.359776 0.362770 0.367157 0.368611 0.374558 0.379238 0.380149 0.387733 0.393965 0.402641 0.403636 0.405045 0.414997 0.417057 0.422630 0.427465 0.431892 0.438813 0.441430 0.455388 0.457359 0.459911 0.465151 0.472063 0.479049 0.484496 0.489229 0.502104 0.507057 0.512379 0.517832 0.532925 0.535709 0.541112 0.557136 0.565427 0.566272 0.575763 0.584015 0.593504 0.601943 0.617043 0.618866 0.624215 0.629146 0.638198 0.644052 0.656401 0.670920 0.680499 0.700980 0.706215 0.720298 0.741513 0.754362 0.764164 0.774600 0.786800 0.823194 0.832662 0.852893 0.868114 0.876828 0.890443 0.898111 0.910374 0.922740 0.931939 0.945115 0.955590 0.966286 0.974466 0.979723 0.989846 0.993300 1.002762 1.014040 1.021062 1.040393 1.044934 1.061894 1.068579 1.079510 1.087812 1.109784 1.120552 1.125704 1.142946 1.144791 1.155059 1.172153 1.188542 1.196474 1.200933 1.204168 1.211098 1.218346 1.228061 1.234540 1.240878 1.284069 1.305576 1.314340 1.328613 1.367983 1.378612 1.420415 1.477477 1.486910 1.490791 1.504326 1.605510 1.685984 1.737872 22.301325 22.400332 22.418819 22.505843 22.528740 22.566585 22.577069 22.589883 22.601237 22.605312 22.612139 22.620404 22.677109 22.681625 22.682777 22.690347 22.695539 22.703202 22.713145 22.718869 22.782965 22.807865 31.558763 31.596851 41.582845 29.117206 22.045102 22.048429 15.955517 15.955007 15.956254 15.957015 15.953093 15.953456 15.952163 15.955647 15.957719 15.955287 15.957732 15.954275 15.953790 15.954349 15.955548 15.954236 15.956301 15.955639 15.956714 15.957427 15.958345 15.957475 2.391183 1.994711 1.727375 1.514497 1.560555 1.434976 1.538434 1.563196 1.662777 1.556893 1.676501 1.525344 1.582252 1.595259 1.669055 1.511655 1.425334 1.467504 1.495858 1.378884 1.423242 1.370935 1.214233 1.271426 1.207335 1.174724 1.230369 1.374850 1.256253 1.280402 1.258780 1.272149 1.171268 1.180114 1.282815 1.315327 1.164874 1.188856 1.167883 1.476951 1.470832 1.552395 1.283305 1.447253 1.193055 1.223031 1.369099 1.175628 1.343952 1.399806 1.477578 1.350833 1.287879 1.117628 1.386788 1.367367 1.402347 1.275239 1.293859 1.197936 1.260040 2.077459 1.907121 1.693614 1.691429 1.465451 1.454472 1.457555 1.413437 1.950488 1.282288 1.450128 1.472415 1.212005 1.261549 1.173832 1.534343 1.377267 1.194533 1.282312 1.111801 1.211136 1.265496 1.265486 1.161532 1.395764 1.341852 1.250325 1.068323 1.367256 1.578362 1.337979 1.502396 1.346340 1.624985 1.605242 1.819839 1.361864 1.201714 1.398801 1.227481 1.372486 1.201378 1.248862 1.433671 1.285421 1.183359 1.355908 1.117025 1.226473 1.544537 1.416710 1.499939 1.687361 1.278619 1.507440 1.482853 1.439063 1.361851 1.568006 1.527732 1.578552 1.505792 1.565562 1.461668 1.474695 1.684199 1.585941 1.725854 1.632809 1.661412 1.755581 1.855567 1.708153 1.703707 1.720895 1.876920 1.800934 1.868150 1.751120 2.053324 1.824217 2.054134 1.941049 1.877769 1.859093 2.056406 2.068905 1.889213 2.477053 2.008923 2.068628 1.920668 2.125866 1.835262 2.209614 2.266289 2.292507 2.189845 2.073346 1.717769 2.207185 2.041371 2.119354 2.328138 2.048969 1.973712 2.531443 2.233090 1.976998 2.067275 2.252654 1.909126 2.260785 2.107551 2.675860 3.089584 2.122183 2.064235 2.180501 2.430480 1.984578 2.257767 2.185229 2.414204 2.777796 2.318027 2.435584 2.243840 2.259327 2.070720 2.195775 2.544861 2.555737 2.738453 2.799805 2.776225 2.779947 2.904306 2.758741 2.903822 2.875734 2.895313 2.890190 2.950193 2.903199 2.875352 2.776568 2.877984 2.831076 2.814252 2.860630 2.836720 2.976929 2.863258 2.766203 2.874711 2.807388 2.750751 2.844684 2.658844 2.702638 2.638025 2.765670 2.739498 2.867694 2.813457 2.801539 2.837700 2.721231 2.700483 2.690745 2.893518 2.805851 2.970335 3.003723 2.963415 2.852927 2.852220 2.904681 2.960420 3.064303 2.915670 2.994733 2.961522 4.061803 4.286321 5.126142 57.408633 57.406318 57.395532 57.412074 57.411693 57.407459 57.404163 57.403952 57.399693 57.408860 57.403558 57.396912 57.396046 57.392844 57.377721 57.395755 57.397629 57.393333 57.395932 57.401491 57.388453 57.390680 80.072029 80.071138 105.842737 1.030685596420D+03 PT13073.900S 2017-11-17T14:07:14.000+01:00 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 O 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 -0.231222 -0.117674 -0.290687 -0.385104 -0.370413 -0.359497 -0.398858 -0.412515 -0.404244 0.423449 0.429635 0.340595 0.153955 -0.451670 -0.469571 0.019569 -0.364504 -0.390884 -0.492932 -0.259876 -0.232482 -0.259271 -0.244214 0.077284 -0.633694 0.203501 0.187392 0.238646 0.237815 0.182792 0.196246 0.194465 0.223092 0.194244 0.215629 0.190775 0.238546 0.244412 0.228913 0.267569 0.271268 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13251 0.85918 0.96986 0.87481 1.30012 1.03712 1.03998 0.44273 0.38702 0.23469 1.15944 0.83077 0.82849 0.80646 0.92740 0.91922 1.15123 0.05033 0.09753 0.31685 1.15920 0.83094 0.81395 0.78583 0.95622 1.16296 0.95381 0.08396 0.42862 0.09734 1.17432 0.81383 0.72059 0.72039 0.88384 0.83537 0.89460 0.07995 0.04149 0.20989 1.17433 0.81416 0.73017 0.63997 0.85960 0.88330 0.88922 0.12500 0.08972 0.15405 1.17433 0.81417 0.73047 0.63871 0.83898 0.88006 0.91225 0.11088 0.08917 0.16681 1.17428 0.81419 0.72255 0.63706 0.88667 0.87499 0.89849 0.14689 0.09012 0.16227 1.17428 0.81421 0.72299 0.63174 0.89239 0.87507 0.89489 0.13931 0.09330 0.16921 1.17430 0.81427 0.72366 0.61527 0.85926 0.88452 0.91078 0.06727 0.15883 0.19136 1.17437 0.81378 0.75239 0.39122 0.84830 0.82561 0.91731 -0.00137 0.03350 -0.16937 1.17439 0.81373 0.75391 0.41782 0.88042 0.81805 0.88547 -0.04222 0.07448 -0.20988 1.17435 0.81382 0.75644 0.40242 0.89412 0.85488 0.82735 -0.01159 0.04643 -0.06528 1.17432 0.81373 0.75043 0.48200 0.88461 0.83329 0.89678 0.04706 0.10069 -0.11048 1.17438 0.81400 0.75245 0.55621 0.86306 0.83035 0.92324 0.16819 0.21228 0.14756 1.17437 0.81400 0.75154 0.54959 0.88536 0.82238 0.91164 0.10142 0.21539 0.22810 1.17451 0.81377 0.78749 0.30640 0.87029 0.74236 0.87353 0.15800 0.17739 0.05780 1.17435 0.81399 0.75118 0.54635 0.86743 0.81860 0.93865 0.15204 0.18914 0.08794 1.17440 0.81395 0.75489 0.57000 0.87483 0.80026 0.93041 0.07287 0.20015 0.18139 1.17427 0.81417 0.73234 0.68141 0.86204 0.92268 0.87025 0.12746 0.14224 0.15865 1.17439 0.81414 0.75248 0.53382 0.85554 0.82182 0.93434 0.10235 0.14538 0.12379 1.17442 0.81412 0.75616 0.52883 0.89917 0.80154 0.90062 0.15115 0.15588 0.04906 1.17441 0.81411 0.75354 0.55537 0.86817 0.82748 0.91188 0.17546 0.19198 -0.01726 1.17441 0.81414 0.75385 0.54298 0.89792 0.81618 0.89402 0.12444 0.20859 0.01651 1.17449 0.81409 0.76496 0.43299 0.92434 0.89325 0.75408 -0.05787 0.05774 0.21358 1.17444 0.81429 0.75282 0.60693 0.93179 0.91955 0.76022 0.11708 0.24029 0.28314 0.51321 0.28775 0.51041 0.31661 0.51700 0.24630 0.51659 0.24313 0.51058 0.32283 0.51383 0.29182 0.51354 0.28770 0.51106 0.27044 0.51379 0.29354 0.51545 0.26913 0.51316 0.29930 0.51648 0.25020 0.51604 0.24601 0.51705 0.24804 0.51203 0.21616 0.49854 0.22343 0.51412 0.27246 0.51582 0.25458 0.51582 0.25532 0.51588 0.25529 0.51541 0.25251 0.51454 0.25013 0.51274 0.27031 0.51267 0.27661 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 O 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 -0.278020 -0.087718 -0.272827 -0.374259 -0.359529 -0.355831 -0.407516 -0.407391 -0.399525 0.414252 0.433822 0.307060 0.127579 -0.441707 -0.453803 0.038458 -0.339667 -0.373157 -0.485512 -0.258059 -0.230951 -0.255133 -0.243020 0.028358 -0.600549 0.199046 0.172976 0.236693 0.240284 0.166590 0.194356 0.198758 0.218506 0.192668 0.215418 0.187537 0.233320 0.237958 0.234911 0.271804 0.278029 0.213412 0.229609 0.228861 0.228830 0.232077 0.235331 0.216951 0.210722 0.00000 -3.30133076e-01 -7.64378579e-02 -1.34363688e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8391 -0.1943 -3.4152 3.5221 -134.6353 -141.0100 -150.1640 -1.7036 -5.7897 2.7718 7.3012 0.9264 -8.2276 -1.7036 -5.7897 2.7718 28.3045 20.1290 -51.8797 -4.4575 54.5012 -1.6545 -4.4109 19.1414 18.1397 5.5904 -4043.7668 -3580.0422 -2196.6904 47.8204 20.6534 -51.7184 163.6680 93.3348 122.4689 -1178.2688 -1045.3069 -941.5436 45.0502 58.4808 -48.1206 0 -1036.0555354 3.085E-9 1.718E-5 5.4282362,0.6887755,-6.1170117,-1.2665591,-4.3045342,2.0607498 C01 [X(C22H24N2O1)] -0.3301331 -0.0764379 -1.3436369 @ 0.000039886 -0.000021429 0.000097965 0.000015578 0.000002721 -0.000004336 -0.000009538 -0.000002575 0.000001994 0.000019194 -0.000023066 0.000013350 -0.000013835 0.000000866 0.000006725 -0.000016438 0.000018790 -0.000005542 0.000008993 0.000014950 0.000009023 -0.000005968 -0.000015184 -0.000004117 -0.000006633 -0.000004140 0.000004286 -0.000009642 0.000015187 -0.000027190 -0.000030551 -0.000025089 -0.000005179 0.000018402 0.000004124 -0.000003729 0.000038089 0.000009995 0.000007811 0.000017273 -0.000010161 0.000016935 0.000002040 -0.000010193 0.000004231 -0.000070648 0.000033945 -0.000085318 0.000011214 -0.000003947 0.000020357 -0.000017172 -0.000014401 0.000002853 -0.000010830 -0.000028455 -0.000037888 -0.000010543 0.000014736 -0.000010720 0.000013854 0.000005783 0.000000515 0.000000792 0.000004891 -0.000018549 0.000012685 -0.000001614 0.000006625 -0.000026889 0.000003830 -0.000002003 -0.000004412 0.000000966 0.000001195 -0.000002358 0.000002692 0.000010408 0.000007970 -0.000002001 -0.000009172 0.000002914 -0.000003284 -0.000001452 -0.000002720 -0.000003573 0.000000869 -0.000002335 -0.000007555 0.000007023 -0.000011973 0.000010965 -0.000013946 -0.000009835 -0.000010262 -0.000005750 -0.000003122 0.000004761 0.000000529 -0.000000573 -0.000003627 0.000006679 -0.000008086 -0.000001407 0.000000664 -0.000001602 0.000002843 0.000002025 0.000010826 -0.000001379 -0.000001886 0.000004977 -0.000005000 0.000000207 -0.000001453 -0.000003120 -0.000008344 0.000001852 -0.000000085 0.000006010 -0.000005616 0.000003732 0.000016766 0.000007208 0.000019854 0.000007496 0.000008717 0.000003343 -0.000006388 0.000008883 -0.000008560 0.000006428 0.000003665 0.000007165 -0.000000620 0.000003191 -0.000001546 0.000008260 0.000025793 0.000007925 -0.000004709 -0.000005246 -0.000006515 -0.000005984 0.000004020 0.000024105 -0.000004406 308.24819999999977 AuxInfo=1/0/N:25,24,9,21,23,20,22,7,8,15,18,14,17,19,5,6,11,13,10,12,4,16,2,3,1/E:(8,9)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:49O1NNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s5;s6;s7s8;s4;s4;s3s10;s11;s10;s11;s1s3s13;s12;s13;s3;s14;s15;s17s20;s18s21;s19;s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000213151 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:25,24,9,21,23,20,22,7,8,15,18,14,17,19,5,6,11,13,10,12,4,16,2,3,1/E:(8,9)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:49O1NNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s5;s6;s7s8;s4;s4;s3s10;s11;s10;s11;s1s3s13;s12;s13;s3;s14;s15;s17s20;s18s21;s19;s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27662.inp" -scrdir="/scratch/" chk=000213151-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 000213151 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000329 0.000070 0.092395 0.024620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.447248e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2249.2935167178 298 696 298 89 89 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:25,24,9,21,23,20,22,7,8,15,18,14,17,19,5,6,11,13,10,12,4,16,2,3,1/E:(8,9)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:49O1NNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s5;s6;s7s8;s4;s4;s3s10;s11;s10;s11;s1s3s13;s12;s13;s3;s14;s15;s17s20;s18s21;s19;s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.854853 0.000000 2.329460 3.112777 0.000000 4.145020 1.495383 3.030437 0.000000 4.973223 1.488149 3.839301 2.467583 0.000000 4.322139 1.489558 4.293682 2.470436 2.455600 0.000000 5.309519 2.502569 4.592280 3.839277 1.541573 2.928295 0.000000 4.679645 2.501027 4.982644 3.839471 2.927839 1.541695 2.523610 0.000000 5.672668 2.957720 5.502150 4.367714 2.544066 2.542011 1.544492 1.544061 0.000000 4.383824 2.521771 2.517319 1.529538 2.960520 3.844249 4.364482 5.020343 5.301313 0.000000 3.624187 2.500678 3.167547 1.524156 3.826302 2.931844 5.001291 4.333116 5.273823 2.455465 0.000000 3.675549 3.151214 1.436447 2.592308 3.612031 4.532195 4.717334 5.468765 5.786346 1.428867 3.093007 0.000000 2.397365 3.072469 2.528058 2.546918 4.453967 3.538346 5.385463 4.629870 5.698706 3.050741 1.420237 3.017153 0.000000 5.770980 3.624399 3.788083 2.533348 3.687601 4.863460 5.168763 6.085692 6.168634 1.415008 3.479176 2.449327 4.282762 0.000000 4.776921 3.613279 4.530031 2.556411 4.866622 3.648150 6.074339 5.120673 6.137219 3.511073 1.414188 4.329709 2.447119 4.160336 0.000000 1.274614 3.050574 1.409898 3.026783 4.202897 3.802668 4.872859 4.515757 5.405664 3.146215 2.586496 2.535244 1.503794 4.519658 3.859638 0.000000 4.716697 4.482369 2.453228 3.877537 4.672574 5.909890 5.723795 6.794177 6.955468 2.453068 4.380326 1.421570 4.257908 2.797483 5.487367 3.706881 0.000000 2.854375 4.392508 3.662046 3.848047 5.823586 4.570720 6.681297 5.585583 6.827533 4.354990 2.452166 4.243741 1.418883 5.467273 2.812674 2.479642 5.320963 0.000000 2.713585 4.114034 1.495895 4.367521 4.522941 5.262789 4.885059 5.588276 5.916263 3.764354 4.624342 2.518314 3.862950 4.896573 6.000614 2.460865 2.936103 4.828675 0.000000 6.485476 4.836651 4.289351 3.850409 4.746544 6.172407 6.113371 7.304075 7.284243 2.471004 4.665551 2.854215 5.233560 1.409907 5.356214 5.271249 2.442311 6.337875 5.134932 0.000000 5.029475 4.796341 5.242660 3.857516 6.150689 4.677783 7.257651 6.021426 7.214978 4.679932 2.458276 5.247142 2.836584 5.357538 1.411345 4.336960 6.330154 2.442381 6.657847 6.419572 0.000000 6.031957 5.178061 3.758256 4.371259 5.156811 6.609079 6.348775 7.604041 7.624685 2.843123 5.027623 2.467444 5.216537 2.430589 5.923984 4.932689 1.407983 6.269196 4.305713 1.412437 6.847864 0.000000 4.231472 5.111433 4.889982 4.363280 6.554303 5.066388 7.519113 6.222600 7.517636 5.024894 2.839141 5.212799 2.458815 5.920296 2.443816 3.795454 6.260120 1.409521 6.159887 6.856684 1.414822 7.003002 0.000000 3.878630 4.149494 2.509647 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3.343524 1.107876 2.801696 2.174473 4.488220 5.136037 4.498433 5.225841 5.458558 6.351817 4.431657 5.454674 6.483739 4.122864 6.281317 7.429743 6.269943 7.484834 3.330489 4.244030 4.728717 3.095261 2.488989 4.157153 4.041454 1.787125 0.000000 3.919351 2.767592 4.550064 4.124898 3.339568 2.165716 2.808170 1.106993 2.182827 5.143589 4.446285 5.302068 4.394839 6.358415 5.393159 4.007747 6.603029 5.282187 4.961194 7.481110 6.159379 7.578223 6.107533 4.931922 6.152432 4.724519 4.040036 4.154014 2.474870 3.093581 3.833252 2.631684 0.000000 5.372678 3.448292 5.947337 4.635792 3.926943 2.171946 3.495472 1.106878 2.196377 5.944089 4.936207 6.460961 5.258486 6.973848 5.491598 5.316168 7.818323 6.024074 6.587174 8.249258 6.256713 8.614465 6.494776 6.537046 7.739350 4.855089 4.167109 4.969883 2.507225 2.486293 4.357286 3.824239 1.786391 0.000000 6.175498 3.954457 6.203794 5.408861 3.507778 3.506802 2.193837 2.194088 1.106299 6.278607 6.251228 6.623722 6.534311 7.177859 7.141661 6.097284 7.744884 7.603858 6.405352 8.230657 8.150104 8.477049 8.354665 5.780829 6.684076 5.680432 3.843689 4.349335 4.345416 3.842921 2.562254 2.496249 2.510047 2.560797 0.000000 6.546671 3.385136 6.235841 4.600627 2.833256 2.828824 2.181275 2.181613 1.110100 5.611112 5.582697 6.321799 6.238891 6.284954 6.257544 6.152933 7.475765 7.363505 6.788789 7.452735 7.397338 7.979961 7.890110 6.254471 7.210467 4.542081 2.660289 3.841209 3.834665 2.655470 2.504662 3.089982 3.096316 2.503805 1.781865 0.000000 6.467113 3.820030 4.672903 2.694179 3.814131 4.836510 5.337313 6.130212 6.173965 2.161786 3.681492 3.435742 4.758688 1.096800 4.065259 5.220635 3.894231 5.893644 5.848426 2.173756 5.337596 3.426803 6.137125 5.893527 6.621635 2.227260 3.537812 3.461843 5.216474 4.664266 5.668229 5.826659 6.580558 6.916715 7.231356 6.098540 0.000000 5.724075 3.850054 5.250763 2.750810 4.886819 3.809037 6.164962 5.327113 6.185261 3.747280 2.169617 4.831714 3.436612 4.091640 1.096534 4.750059 5.930288 3.909063 6.724443 5.347547 2.178093 6.151720 3.438959 7.321038 8.485736 2.317417 4.723669 5.279076 3.432285 3.538143 6.960279 6.619241 5.800522 5.642107 7.237855 6.112298 3.709281 0.000000 4.720812 5.211705 2.660172 4.766377 5.422442 6.611701 6.285980 7.358467 7.538918 3.445419 5.125448 2.179507 4.729707 3.890732 6.278590 3.932202 1.093311 5.658568 2.635251 3.426715 6.987048 2.161479 6.717225 3.122689 3.343605 5.585550 6.174853 4.568931 6.743056 7.285712 6.720648 5.842124 7.018873 8.393418 8.230302 8.167579 4.987504 6.831503 0.000000 2.559061 5.074717 3.847154 4.708935 6.470191 5.274868 7.176510 6.082754 7.341233 5.074497 3.433325 4.682850 2.164036 6.248182 3.906546 2.626767 5.645602 1.094409 4.741393 6.995849 3.441556 6.726823 2.184221 6.087282 7.272371 5.564125 7.170947 6.615346 4.429220 6.062376 8.217713 6.822415 5.595019 6.519661 8.011450 7.992063 6.787420 5.002719 5.779558 0.000000 2.095337 4.371100 2.070157 4.813345 4.943253 5.270822 5.085503 5.405429 5.895754 4.511213 4.862822 3.386345 3.896261 5.764794 6.210707 2.393819 3.979174 4.673461 1.106193 6.138513 6.724669 5.367189 6.066204 2.161642 3.192930 5.919372 6.033166 4.658141 5.236338 6.316265 5.837584 4.215598 4.606734 6.315080 6.267373 6.859377 6.651422 7.023523 3.658363 4.404234 0.000000 3.360918 5.081861 2.151555 5.118990 5.478108 6.274124 5.922288 6.678174 7.006341 4.286881 5.268384 2.887226 4.432800 5.253289 6.576491 3.132097 2.816759 5.233195 1.106425 5.226263 7.130399 4.162285 6.547763 2.168170 2.681235 6.161502 6.475640 4.864064 6.302062 7.190847 6.507976 5.172616 6.049997 7.668839 7.497810 7.857513 6.287571 7.330452 2.133796 5.037567 1.779563 0.000000 7.571239 5.729966 5.384197 4.712695 5.518113 7.005975 6.888947 8.160454 8.051663 3.459076 5.542147 3.949064 6.220012 2.179443 6.062131 6.347089 3.438663 7.276396 6.196567 1.094879 7.120273 2.184395 7.673378 6.161760 6.436978 4.613530 5.458899 4.728514 7.376774 7.019087 7.022568 7.150334 8.421260 9.075985 9.008941 8.109406 2.508501 5.902949 4.334640 7.974507 7.216710 6.241708 0.000000 6.097035 5.703552 6.318672 4.732794 7.003650 5.458695 8.129956 6.803886 7.994582 5.570468 3.448380 6.238787 3.932202 6.078500 2.177517 5.432380 7.266636 3.437318 7.744723 7.125945 1.095637 7.663735 2.182470 8.705390 9.923870 4.681869 7.041848 7.389654 4.640270 5.428422 9.059893 8.382318 7.032196 6.921443 8.938169 8.068914 5.914768 2.509282 7.956064 4.352664 7.819026 8.196604 7.716929 0.000000 6.869521 6.243471 4.621784 5.466669 6.144950 7.687975 7.264020 8.639876 8.600877 3.938479 6.082542 3.452978 6.194703 3.429869 6.942572 5.841303 2.168959 7.168757 4.941715 2.182527 7.800382 1.095436 7.905171 5.013134 4.973071 5.867833 6.524572 5.166157 7.961780 8.054220 7.459811 7.136797 8.578434 9.666888 9.412968 8.965694 4.341366 7.167981 2.479105 7.548751 6.019729 4.594442 2.526230 8.587995 0.000000 4.900239 6.171106 5.792718 5.458540 7.627087 6.044447 8.542043 7.118619 8.476209 6.081279 3.934406 6.186579 3.449232 6.945333 3.438881 4.654604 7.157007 2.174994 6.971939 7.816572 2.182684 7.908578 1.095283 8.218732 9.432279 5.902717 8.019281 7.917562 5.049618 6.457485 9.580182 8.468628 6.950969 7.301318 9.268011 8.860791 7.163021 4.347787 7.530184 2.520149 6.792242 7.279130 8.608453 2.518770 8.756092 0.000000 3.937393 3.453772 2.770027 4.270296 3.184319 4.580528 3.077042 4.534421 4.330583 3.922573 5.108188 3.261798 4.831417 4.925108 6.502364 3.632941 3.844935 6.069907 2.215655 5.343742 7.467982 4.865892 7.281710 1.099220 2.131474 5.142858 4.253966 2.714499 5.097124 5.424428 3.512305 2.235685 4.067935 5.611772 4.700400 5.197904 5.669693 6.971396 3.928717 6.219885 2.621644 3.120644 6.305909 8.519445 5.575430 8.226732 0.000000 5.985177 5.756343 4.566312 6.352864 5.149506 6.973338 4.958879 6.873823 6.358834 5.569235 7.279677 4.718919 6.985890 6.160265 8.659683 5.723862 4.529483 8.174509 3.536095 6.035253 9.636945 5.247727 9.421178 2.142981 1.095193 7.118045 6.028370 4.364846 7.551725 7.709990 4.890985 4.217070 6.434187 7.940270 6.547992 7.126791 6.997955 9.077463 4.246685 8.220977 4.115434 3.773532 6.799529 10.684461 5.513037 10.335467 2.481871 0.000000 5.469339 6.175639 4.029261 6.462603 5.956967 7.472319 6.087877 7.608479 7.432815 5.470464 7.087862 4.273182 6.549376 6.104017 8.450493 5.238847 3.772080 7.556305 2.807845 5.781661 9.241485 4.662099 8.843905 2.146382 1.097895 7.353988 6.898343 5.121191 7.821647 8.297618 6.270701 5.299670 7.053373 8.676976 7.746225 8.253100 7.106803 9.015274 3.087222 7.456013 3.476616 2.492266 6.606000 10.300358 4.770790 9.658238 3.118607 1.866786 0.000000 C22H24N2O 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 0 308.24819999999977 AuxInfo=1/0/N:25,24,9,21,23,20,22,7,8,15,18,14,17,19,5,6,11,13,10,12,4,16,2,3,1/E:(8,9)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:49O1NNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s5;s6;s7s8;s4;s4;s3s10;s11;s10;s11;s1s3s13;s12;s13;s3;s14;s15;s17s20;s18s21;s19;s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2546218 0.2239290 0.1821942 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= 19701 NPrTT= 100278 LenC2= 17839 LenP2D= 56286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.37D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 288 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1035.62800931411 -1035.54568686283 0.082322451277 -1035.84930829308 -0.303621430252 -1035.93592857799 -0.086620284903 -1036.04834421875 -0.112415640763 -1036.05437600780 -0.006031789050 -1036.05546418598 -0.001088178185 -1036.05571031441 -0.000246128422 -1036.05572323478 -0.000012920368 -1036.05540228516 0.000320949616 -1036.05541190416 -0.000009619000 -1036.05540717314 0.000004731016 -1036.05541295463 -0.000005781489 -1036.05541313989 -0.000000185259 -1036.05541314769 -0.000000007802 -1036.05541314906 -0.000000001367 -1036.05541314912 -0.000000000058 -1036.05541314917 -0.000000000054 -1036.05541315 18 1.030686471268e+03 -6.907167702703e+03 2.591132301568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523304 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= 820000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 5.31D+02 8.24D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.50D+02 1.43D+00. 147 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 4.49D-01 6.62D-02. 147 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.47D-04 7.44D-04. 88 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 2.45D-08 1.36D-05. 4 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 2.83D-12 9.47D-08. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 2.60D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 683 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.417 -8.118 213.705 -4.836 6.428 239.207 518.731 -37.862 340.214 -10.067 16.297 530.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11280.700S 2017-11-17T14:54:35.000+01:00 -18.72951 -14.03965 -13.98992 -9.99893 -9.95414 -9.94216 -9.93085 -9.92302 -9.92162 -9.92009 -9.91325 -9.91301 -9.91119 -9.91048 -9.91046 -9.91012 -9.90994 -9.90981 -9.90880 -9.90848 -9.90844 -9.89586 -9.88945 -9.88767 -9.88489 -0.94482 -0.86388 -0.84460 -0.78710 -0.77710 -0.73101 -0.71504 -0.69712 -0.69031 -0.68297 -0.67903 -0.67165 -0.63157 -0.61662 -0.57938 -0.56460 -0.55875 -0.55666 -0.54220 -0.53076 -0.50954 -0.50036 -0.48936 -0.47351 -0.45622 -0.44599 -0.44248 -0.42819 -0.41304 -0.41092 -0.40449 -0.40339 -0.39858 -0.39575 -0.38747 -0.38131 -0.37727 -0.37546 -0.36632 -0.35658 -0.35167 -0.34772 -0.34349 -0.33957 -0.33712 -0.32546 -0.32234 -0.31916 -0.31073 -0.30733 -0.30436 -0.29942 -0.29699 -0.27812 -0.26999 -0.26762 -0.25611 -0.23851 -0.23457 -0.22878 -0.22027 -0.20059 -0.19160 -0.16677 -0.06558 -0.05229 -0.04500 -0.03115 -0.02746 0.00545 0.07405 0.07513 0.08256 0.08480 0.09613 0.09898 0.10459 0.10578 0.10702 0.11243 0.11850 0.12190 0.12451 0.12638 0.13181 0.13646 0.14119 0.14401 0.14765 0.15131 0.15848 0.16065 0.16798 0.17016 0.17741 0.17868 0.18069 0.19023 0.19156 0.19438 0.19701 0.19987 0.20448 0.20659 0.21182 0.21894 0.22102 0.22727 0.22874 0.23620 0.23886 0.24544 0.25296 0.26178 0.26595 0.26952 0.27473 0.27973 0.28312 0.28879 0.28907 0.29345 0.29679 0.29753 0.30275 0.31204 0.32064 0.32313 0.33057 0.33296 0.33997 0.34336 0.35007 0.35359 0.35985 0.36278 0.36719 0.36868 0.37456 0.37925 0.38017 0.38777 0.39403 0.40267 0.40363 0.40508 0.41503 0.41714 0.42266 0.42749 0.43199 0.43882 0.44144 0.45542 0.45739 0.45991 0.46519 0.47206 0.47909 0.48462 0.48922 0.50218 0.50709 0.51242 0.51788 0.53294 0.53576 0.54113 0.55713 0.56546 0.56626 0.57578 0.58403 0.59349 0.60193 0.61707 0.61887 0.62425 0.62912 0.63825 0.64411 0.65641 0.67091 0.68051 0.70097 0.70625 0.72027 0.74155 0.75436 0.76422 0.77463 0.78679 0.82321 0.83273 0.85295 0.86818 0.87685 0.89044 0.89813 0.91037 0.92275 0.93194 0.94512 0.95560 0.96629 0.97447 0.97975 0.98986 0.99330 1.00283 1.01406 1.02107 1.04044 1.04491 1.06189 1.06866 1.07951 1.08783 1.10984 1.12056 1.12573 1.14293 1.14485 1.15505 1.17215 1.18857 1.19646 1.20095 1.20418 1.21113 1.21835 1.22810 1.23461 1.24088 1.28420 1.30560 1.31437 1.32862 1.36800 1.37864 1.42041 1.47744 1.48691 1.49079 1.50432 1.60552 1.68606 1.73789 22.30134 22.40034 22.41881 22.50585 22.52875 22.56660 22.57708 22.58989 22.60124 22.60531 22.61215 22.62041 22.67712 22.68163 22.68277 22.69035 22.69554 22.70321 22.71315 22.71888 22.78298 22.80788 31.55879 31.59688 41.58285 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 O 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 -0.278343 -0.087952 -0.273464 -0.374182 -0.359491 -0.355433 -0.407498 -0.407588 -0.399490 0.414298 0.433370 0.307297 0.127764 -0.441715 -0.453824 0.039606 -0.339686 -0.373208 -0.485617 -0.258159 -0.230912 -0.255092 -0.243041 0.028416 -0.600468 0.199021 0.172965 0.236645 0.240208 0.166600 0.194373 0.198738 0.218511 0.192691 0.215410 0.187536 0.233261 0.238035 0.234901 0.271840 0.277981 0.213428 0.229639 0.228840 0.228803 0.232078 0.235266 0.216927 0.210715 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.278343 -0.087952 -0.273464 -0.175161 0.050118 0.051374 -0.014387 0.003614 0.003456 0.414298 0.433370 0.307297 0.127764 -0.208454 -0.215789 0.039606 -0.104785 -0.101368 0.005793 -0.028520 -0.002072 -0.026289 -0.010962 0.263682 -0.172825 0.00000 2.20896932e-01 -1.83695188e-01 -1.35497177e+00 2.95416849e+02 -8.11846533e+00 2.13704638e+02 -4.83575437e+00 6.42833249e+00 2.39207443e+02 -9.4851 -6.9287 0.0003 0.0006 0.0007 8.6454 35.1090 46.6017 50.9417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7428 46.4644 50.6720 62.0795 64.9608 72.5476 77.6138 103.9079 123.0773 133.8306 177.0412 218.6236 229.6572 240.3502 260.1407 272.2132 302.8602 304.5993 314.2251 328.2131 388.1709 389.4106 401.0194 417.9638 434.3169 442.1392 450.3622 467.0692 496.1558 506.0878 546.3077 572.2972 598.4847 619.7484 635.7595 647.4600 654.8624 684.2166 700.7433 741.5698 755.2878 764.8262 783.2767 799.1983 805.1105 824.9320 840.1107 858.3981 863.2699 866.5742 877.3519 892.2925 906.1075 929.5709 942.3563 944.5480 960.0889 961.3651 981.1461 983.7967 986.6768 994.6963 1002.0310 1009.1346 1040.3866 1047.7276 1054.6734 1075.3613 1091.1820 1094.3542 1120.5744 1124.1512 1133.0190 1143.4574 1151.2358 1153.3559 1174.1871 1176.4100 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