Gaussian 09 GINC-KIMIK2026 CBGUSER 000211499 EM64L-G09RevD.01 19-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 320.22089999999974 0 1 AuxInfo=1/0/N:25,23,24,20,14,16,13,15,11,12,9,10,19,17,18,21,22,8,6,7,4,3,5,1,2/E:(9,10)(11,12)/CRV:1.3,4.3,13.3,14.3,15.3,16.3,17.3,18.2,24.1,25.1/rA:51O1O1NNNNNN2CCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s13;s5s14;s4;s5;s6s8s17;s5s8;s16;s1s7s17;s2s6s7;s6;s7;s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10790.inp" -scrdir="/scratch/" chk=000211499.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 000211499 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 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 19 20 20 23 23 23 24 24 24 25 25 21 22 9 10 13 11 12 16 15 17 19 18 22 23 21 22 24 18 19 11 26 27 12 28 29 30 31 32 33 14 34 35 15 36 37 38 39 20 40 41 18 21 42 25 43 44 45 46 47 48 49 50 51 1.217 1.2163 1.5009 1.5011 1.5 1.5004 1.5004 1.5014 1.4748 1.4052 1.3878 1.3933 1.4282 1.483 1.4362 1.4301 1.4895 1.3886 1.3746 1.541 1.1108 1.1125 1.5424 1.1123 1.1106 1.1115 1.112 1.112 1.1109 1.5391 1.1118 1.1122 1.5343 1.1095 1.1095 1.1141 1.1246 1.5057 1.1165 1.1123 1.4242 1.4442 1.0834 1.3309 1.0936 1.1069 1.1048 1.1048 1.1063 1.1038 1.1039 1.0804 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 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 9 9 10 11 11 12 15 15 17 18 18 22 21 21 22 18 3 3 3 11 11 26 3 3 3 12 12 28 4 4 4 9 9 30 4 4 4 10 10 32 3 3 3 14 14 34 13 13 13 15 15 36 5 5 5 14 14 38 4 4 4 20 20 40 5 5 18 6 6 8 5 5 8 16 16 25 1 1 7 2 2 6 6 6 6 44 44 45 7 7 7 47 47 48 20 20 50 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 10 13 13 12 16 16 17 19 19 22 23 23 22 24 24 19 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 14 38 39 38 39 39 20 40 41 40 41 41 18 21 21 8 17 17 8 42 42 25 43 43 7 17 17 6 7 7 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 109.4853 111.1672 110.7155 109.4685 110.8169 110.5408 124.8985 128.2416 106.8209 119.8651 120.2335 119.9013 126.2625 118.3724 115.3648 104.9855 109.3868 108.4259 112.7525 109.2649 109.6119 107.3246 109.3075 112.823 108.4182 109.5004 109.098 107.6175 109.3159 108.2733 112.8467 109.3605 109.7437 107.2252 109.218 112.9517 108.3647 109.5981 109.0937 107.5342 108.2113 113.3443 108.8371 110.3095 109.5536 106.531 110.4479 110.0938 109.4189 110.258 111.146 105.3593 110.9069 109.0018 108.4981 111.1216 110.3343 106.8547 109.4099 108.3414 113.1522 107.9864 111.4273 106.3101 105.6719 130.4292 123.8942 128.92 120.587 110.4928 112.0264 124.2913 123.6811 123.1351 114.559 122.2923 120.4378 127.5582 112.0037 120.7647 121.8507 117.3846 110.1592 110.1853 110.1968 108.9779 108.9824 108.2973 109.9491 110.3476 110.3658 108.96 108.9364 108.2386 123.0402 124.2056 112.754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 16 16 16 11 11 11 16 16 16 11 11 11 12 12 12 17 17 17 19 19 19 15 15 19 19 15 15 17 17 22 22 23 23 18 18 23 23 18 18 18 22 22 22 22 22 24 24 21 21 24 24 21 21 21 22 22 22 19 19 18 18 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 4 4 40 40 41 41 5 5 21 21 5 5 18 18 16 16 43 43 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 22 22 22 22 23 23 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 24 24 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 18 18 18 18 21 21 21 21 25 25 25 25 11 26 27 11 26 27 12 28 29 12 28 29 14 34 35 14 34 35 9 30 31 9 30 31 10 32 33 10 32 33 20 40 41 20 40 41 14 38 39 14 38 39 18 21 18 21 8 42 8 42 8 17 8 17 2 7 2 7 44 45 46 44 45 46 1 17 1 17 2 6 2 6 47 48 49 47 48 49 6 17 5 42 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 15 36 37 15 36 37 15 36 37 5 38 39 5 38 39 5 38 39 25 43 25 43 25 43 6 8 6 8 1 7 1 7 50 51 50 51 -60.1195 -179.1914 62.1178 177.2394 58.1675 -60.5232 60.2178 -61.868 179.0383 -176.8727 61.0416 -58.0522 -80.1056 42.5756 160.9138 157.966 -79.3529 38.9853 -60.3823 -179.4392 62.0371 177.4402 58.3834 -60.1404 60.4691 -61.7646 179.2021 -177.1883 60.578 -58.4553 -72.737 169.764 52.148 165.7135 48.2146 -69.4014 111.0824 -126.2664 -10.2536 -66.3413 56.3099 172.3227 -178.2836 2.4972 -0.3972 -179.6164 178.3234 -2.0479 0.5307 -179.8407 -179.8654 -0.0255 0.065 179.9049 -179.8221 0.2014 0.2473 -179.7292 179.866 59.597 -59.8518 -0.2036 -120.4727 120.0785 179.3799 -0.452 -0.4004 179.7677 -179.9161 0.0601 -0.13 179.8462 0.1909 -120.0249 120.3891 -179.613 60.1711 -59.4149 -179.9854 0.1617 -0.4288 179.9399 60.0887 178.4694 -64.1696 178.6399 -62.9793 54.3816 -64.011 54.3698 171.7307 -60.2962 63.9311 -178.5741 63.7649 -172.0078 -54.5131 -178.6935 -54.4661 63.0286 -171.1166 66.886 -48.4556 64.3723 -57.6251 -172.9667 -52.5905 -174.588 70.0704 -176.267 62.3192 -56.0171 -54.3663 -175.7801 65.8836 62.0875 -59.3262 -177.6625 150.5526 -30.7611 -91.7258 86.9604 24.672 -156.6418 -179.7179 0.1491 -0.4339 179.4331 -0.09 179.7271 -179.1843 0.6328 178.258 -1.5688 -0.3284 179.8447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103888 LenC2= 15408 LenP2D= 46821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.43D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00205 0.00305 0.00329 0.00418 0.00479 0.00485 0.00556 0.00584 0.00724 0.00741 0.00964 0.01014 0.01171 0.01278 0.01431 0.01465 0.01631 0.01677 0.01720 0.01854 0.01937 0.02207 0.02522 0.02989 0.03020 0.03661 0.03768 0.04169 0.04230 0.04295 0.04429 0.04495 0.04694 0.04851 0.04962 0.05052 0.05325 0.05375 0.05401 0.05602 0.06047 0.06185 0.06453 0.07347 0.07393 0.07541 0.07571 0.07611 0.07986 0.08775 0.08870 0.08898 0.08916 0.08999 0.09282 0.09478 0.09540 0.09865 0.11970 0.12622 0.12799 0.12958 0.13218 0.14378 0.15105 0.15877 0.15921 0.15963 0.16001 0.16002 0.16007 0.16010 0.16013 0.16072 0.16174 0.17115 0.18955 0.20219 0.21202 0.21852 0.22251 0.22443 0.23262 0.23998 0.24625 0.24980 0.25001 0.25003 0.25030 0.25108 0.25348 0.26178 0.26440 0.27196 0.28437 0.28920 0.29121 0.29945 0.30261 0.31201 0.31382 0.31954 0.32046 0.32213 0.32238 0.32349 0.32366 0.32379 0.32385 0.32394 0.32413 0.32435 0.32458 0.32523 0.32541 0.32611 0.32650 0.32710 0.32909 0.32958 0.33037 0.33154 0.33162 0.33251 0.33269 0.33697 0.33949 0.34427 0.34519 0.35468 0.35610 0.36017 0.36269 0.36684 0.38195 0.39493 0.40280 0.41057 0.42425 0.45740 0.46038 0.47889 0.48899 0.60318 0.86302 0.96735 RFO step: Lambda=-3.20871491D-08. 1 2 3 0.00163309 0.00000106 0.00000000 0.00000051 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 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 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2.08596 2.86354 2.09736 2.11720 2.65706 2.72191 2.05499 2.56275 2.07869 2.07783 2.08381 2.08410 2.07805 2.08283 2.08278 2.07069 2.07417 1.91869 1.97569 1.94922 1.92429 1.96933 1.96644 2.20778 2.22049 1.85359 2.09025 2.10244 2.09049 2.21873 2.05486 2.00959 1.80858 1.92838 1.90785 1.93873 1.90017 1.90261 1.88522 1.92964 1.94670 1.89552 1.89452 1.90924 1.88753 1.92976 1.89826 1.94014 1.91365 1.89836 1.88301 1.92221 1.94997 1.89969 1.89562 1.90869 1.88704 1.96691 1.95247 1.86997 1.90526 1.89969 1.86585 1.93182 1.92893 1.89983 1.88671 1.92592 1.89029 1.96372 1.87201 1.88411 1.93227 1.91457 1.89512 1.95523 1.86620 1.96228 1.89728 1.91323 1.86582 1.83667 2.29228 2.15404 2.20563 2.12658 1.95096 1.97494 2.13814 2.17009 2.18091 2.00306 2.09907 2.13006 2.21087 1.94225 2.13456 2.11413 2.03450 1.87787 1.91970 1.92084 1.92551 1.92457 1.89551 1.87320 1.92061 1.92065 1.93058 1.93038 1.88872 2.12272 2.12175 2.03871 -1.00171 -3.09244 1.11211 3.08827 0.99754 -1.08109 1.01078 -1.09901 3.10567 -3.06420 1.10920 -0.96931 -1.21370 0.94097 2.98043 2.89274 -1.23578 0.80368 -1.00883 -3.11095 1.10151 3.05868 0.95656 -1.11417 1.01269 -1.09561 3.10500 -3.05321 1.12168 -0.96090 -1.18698 3.01934 0.97682 2.90308 0.82622 -1.21630 1.33138 -2.82284 -0.78369 -1.74710 0.38186 2.42101 -3.09757 0.06508 -0.00830 -3.12883 3.09669 -0.04881 0.00792 -3.13758 -3.13153 0.00440 0.00844 -3.13882 3.14097 0.00015 0.00099 -3.13983 3.13046 1.03250 -1.05524 -0.01276 -2.11072 2.08473 -3.13988 -0.00072 0.00202 3.14118 3.14040 -0.00196 -0.00150 3.13933 -0.00134 -2.10315 2.10023 3.14052 1.03872 -1.04109 3.13465 -0.00176 -0.00387 -3.14148 1.00502 3.09793 -1.12997 3.10037 -1.08991 0.96537 -1.13012 0.96278 3.01807 -1.01905 1.12155 -3.10591 1.12150 -3.02109 -0.96536 -3.10568 -0.96509 1.09064 -3.00131 1.19220 -0.88172 1.10121 -0.98847 -3.06239 -0.92953 -3.01920 1.19006 -3.13543 1.05332 -1.03786 -1.02059 -3.11503 1.07698 1.04363 -1.05081 3.14120 2.30555 -0.85450 -1.91920 1.20394 0.11456 -3.04549 -3.13026 0.00643 -0.00761 3.12908 -0.02150 3.12266 -3.13875 0.00542 3.10363 -0.03380 -0.01856 3.12719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.007221 0.001633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.153347e-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 R53 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 19 20 20 23 23 23 24 24 24 25 25 21 22 9 10 13 11 12 16 15 17 19 18 22 23 21 22 24 18 19 11 26 27 12 28 29 30 31 32 33 14 34 35 15 36 37 38 39 20 40 41 18 21 42 25 43 44 45 46 47 48 49 50 51 1.2723 1.2637 1.487 1.4862 1.482 1.4834 1.4819 1.4842 1.4795 1.405 1.3842 1.3863 1.4146 1.476 1.4389 1.4274 1.4813 1.3881 1.3611 1.5366 1.1041 1.1193 1.537 1.1196 1.1066 1.1047 1.1201 1.12 1.1065 1.5432 1.1218 1.1092 1.5438 1.1042 1.106 1.1059 1.1038 1.5153 1.1099 1.1204 1.4061 1.4404 1.0875 1.3561 1.1 1.0995 1.1027 1.1029 1.0997 1.1022 1.1022 1.0958 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 11 11 12 15 15 17 18 18 22 21 21 22 18 3 3 3 11 11 26 3 3 3 12 12 28 4 4 4 9 9 30 4 4 4 10 10 32 3 3 3 14 14 34 13 13 13 15 15 36 5 5 5 14 14 38 4 4 4 20 20 40 5 5 18 6 6 8 5 5 8 16 16 25 1 1 7 2 2 6 6 6 6 44 44 45 7 7 7 47 47 48 20 20 50 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 10 13 13 12 16 16 17 19 19 22 23 23 22 24 24 19 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 14 38 39 38 39 39 20 40 41 40 41 41 18 21 21 8 17 17 8 42 42 25 43 43 7 17 17 6 7 7 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 109.9368 113.206 111.6773 110.2573 112.8365 112.6776 126.492 127.2278 106.2027 119.7624 120.4603 119.7772 127.1206 117.7365 115.1429 103.6237 110.4857 109.3116 111.0863 108.8684 109.0118 108.0148 110.5634 111.5377 108.6059 108.5472 109.391 108.1449 110.5696 108.7634 111.1627 109.6415 108.7674 107.8874 110.1334 111.7285 108.8467 108.6107 109.3581 108.1165 112.7008 111.8739 107.1373 109.1588 108.8418 106.905 110.6827 110.5228 108.8537 108.1002 110.3444 108.3064 112.5078 107.2568 107.9538 110.7129 109.6952 108.586 112.0269 106.929 112.4335 108.7032 109.6183 106.9004 105.2344 131.3377 123.4167 126.377 121.8416 111.7807 113.1561 122.5061 124.3374 124.9591 114.7643 120.2683 122.0452 126.6683 111.2864 122.298 121.1309 116.5711 107.594 109.9905 110.0545 110.3226 110.2717 108.6058 107.3264 110.0448 110.042 110.6105 110.6075 108.2158 121.6197 121.5693 116.8106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 16 16 16 11 11 11 16 16 16 11 11 11 12 12 12 17 17 17 19 19 19 15 15 19 19 15 15 17 17 22 22 23 23 18 18 23 23 18 18 18 22 22 22 22 22 24 24 21 21 24 24 21 21 21 22 22 22 19 19 18 18 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 4 4 40 40 41 41 5 5 21 21 5 5 18 18 16 16 43 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 22 22 22 22 23 23 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 24 24 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 18 18 18 18 21 21 21 21 25 25 25 11 26 27 11 26 27 12 28 29 12 28 29 14 34 35 14 34 35 9 30 31 9 30 31 10 32 33 10 32 33 20 40 41 20 40 41 14 38 39 14 38 39 18 21 18 21 8 42 8 42 8 17 8 17 2 7 2 7 44 45 46 44 45 46 1 17 1 17 2 6 2 6 47 48 49 47 48 49 6 17 5 42 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 15 36 37 15 36 37 15 36 37 5 38 39 5 38 39 5 38 39 25 43 25 43 25 43 6 8 6 8 1 7 1 7 50 51 50 -57.3911 -177.1749 63.7248 176.9454 57.1616 -61.9387 57.9113 -62.9721 177.9415 -175.5593 63.5573 -55.5291 -69.4895 53.9661 170.8187 165.7848 -70.7596 46.0931 -57.7997 -178.2414 63.1151 175.2347 54.7931 -63.8504 58.0159 -62.7817 177.8956 -174.9302 64.2723 -55.0504 -67.9948 173.0107 55.983 166.3346 47.3401 -69.6875 76.2648 -161.7558 -44.9165 -100.0858 21.8936 138.733 -177.4524 3.7621 -0.4778 -179.2633 177.4065 -2.8204 0.4612 -179.7657 -179.4155 0.256 0.5003 -179.8282 179.9778 0.0109 0.0614 -179.9056 179.3799 59.1768 -60.4418 -0.7043 -120.9073 119.4741 -179.9041 -0.0375 0.1076 179.9743 179.9139 -0.1188 -0.0976 179.8697 -0.0209 -120.4418 120.3947 179.9895 59.5686 -59.5949 179.6064 -0.0931 -0.2314 -179.9996 57.581 177.4967 -64.7472 177.6314 -62.4529 55.3032 -64.7594 55.1563 172.9124 -58.3788 64.2717 -177.9484 64.2668 -173.0827 -55.3027 -177.9369 -55.2864 62.4936 -171.8828 68.3875 -50.4435 63.1666 -56.5631 -175.3941 -53.1816 -172.9113 68.2578 -179.6681 60.3326 -59.4875 -58.4943 -178.4936 61.6863 59.776 -60.2233 179.9566 132.1029 -48.9503 -109.9541 68.9927 6.5654 -174.4877 -179.3502 0.365 -0.4427 179.2725 -1.2317 178.9092 -179.8278 0.3132 177.826 -1.9377 -1.0668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.22089999999974 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-0.01148 -0.01371 -0.05956 0.12575 0.01985 0.07975 -0.30841 0.25314 -0.15385 -0.04488 0.16543 -0.43566 0.27517 -0.19379 0.03590 0.15287 0.02581 -0.03755 0.24348 0.06063 0.01772 -0.06286 -0.09332 0.03375 0.45246 0.11036 0.04661 -0.57082 -0.27330 0.05772 -0.56864 -0.74050 0.07640 0.33980 -0.31880 -0.06093 -0.10958 0.89464 -0.63702 0.02421 -0.06484 -0.26167 -0.25271 0.93225 -0.43418 0.11433 0.35099 0.21783 0.10365 0.00778 0.12803 0.08517 -0.07832 -0.21881 -0.57005 -0.32843 0.89331 0.05478 0.18883 0.17777 -0.55158 0.34508 0.48404 -0.76178 0.32434 -0.47271 0.42483 -0.48754 -0.36103 -0.54985 -0.11664 -0.22399 0.49017 0.05197 -0.22127 -0.25647 0.02005 -0.11107 -0.29814 -0.00321 0.05258 -0.13434 -0.18057 -0.29655 0.60967 0.32583 -0.51881 -0.68452 0.75787 0.52635 0.26438 -0.18433 2.23768 0.45877 0.58992 0.57633 -0.08976 -0.02789 0.36551 -0.04168 0.84506 -0.35380 0.18675 0.09561 0.15920 0.17349 0.24675 0.00876 -0.03587 -0.08329 0.03082 0.03577 -0.02354 0.04945 0.00452 0.09027 0.19291 -0.07385 -0.09547 0.01851 -0.62745 0.55348 -0.19078 0.01043 -0.03792 -0.39260 -0.11687 -0.15093 0.00930 -0.03647 0.04175 -0.43686 0.13235 -0.01821 -0.02764 -0.06181 0.06284 0.67537 -0.56589 -0.21922 0.03379 0.06407 0.05219 0.38550 -0.03877 0.22156 0.35682 -0.61213 0.31682 -0.01974 -0.37948 0.17274 0.29014 2.92408 -0.05489 -0.30290 0.59368 -0.12251 0.14003 -0.02615 0.30391 0.37338 -2.11633 0.05076 0.43113 -0.01290 0.03610 -0.02798 -0.29563 0.29830 -0.33181 -0.00240 -0.00409 -0.00346 0.00047 -0.04998 0.00019 0.00462 0.01056 0.00152 -0.00118 0.00134 -0.02416 -0.02697 0.01682 0.01989 0.00360 -0.02489 0.00264 0.07529 0.00023 -0.00044 0.00046 0.01806 -0.01169 -0.00017 -0.00019 0.00027 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 3.2147 2.2425 -0.2809 3.9297 -163.4995 -145.2596 -151.6170 -1.0290 -2.7235 3.2466 -10.0408 8.1991 1.8417 -1.0290 -2.7235 3.2466 80.2935 4.6638 -8.7638 24.5061 69.2241 -38.1310 -13.2224 -12.2891 17.1301 8.2968 -19936.5505 -1741.6654 -1494.7900 -280.2915 205.0888 -53.5194 21.2376 310.4746 51.7925 -3544.6108 -3179.6996 -531.4690 46.8672 60.4880 75.1527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.22089999999974 AuxInfo=1/0/N:25,23,24,20,14,16,13,15,11,12,9,10,19,17,18,21,22,8,6,7,4,3,5,1,2/E:(9,10)(11,12)/CRV:1.3,4.3,13.3,14.3,15.3,16.3,17.3,18.2,24.1,25.1/rA:51O1O1NNNNNN2CCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s13;s5s14;s4;s5;s6s8s17;s5s8;s16;s1s7s17;s2s6s7;s6;s7;s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4102135 0.0744338 0.0680611 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= 282 282 282 282 282 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103888 LenC2= 15756 LenP2D= 47756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.41D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 284 284 284 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1140.37458610649 -1140.10103465766 0.273551448829 -1140.70563427124 -0.604599613576 -1140.80249863478 -0.096864363543 -1140.83974314437 -0.037244509585 -1140.85190959641 -0.012166452047 -1140.85343011659 -0.001520520170 -1140.85352900365 -0.000098887062 -1140.85354623152 -0.000017227874 -1140.85358633523 -0.000040103707 -1140.85358849574 -0.000002160513 -1140.85358727534 0.000001220405 -1140.85359003547 -0.000002760133 -1140.85359013139 -0.000000095926 -1140.85359013868 -0.000000007283 -1140.85359013916 -0.000000000486 -1140.85359013930 -0.000000000140 -1140.85359013924 0.000000000059 -1140.85359014 18 1.135643604676e+03 -6.912799462767e+03 2.508754416299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 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. 1.26477584e+00 8.82259598e-01 -1.10531607e-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 8 8 7 7 7 7 7 7 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 0.048945732 -0.007302368 0.061744541 -0.053428918 -0.039980515 0.000042324 0.003053897 -0.002030519 0.018778715 0.001751106 0.011466308 -0.014027072 -0.006880068 -0.001161600 0.000281832 0.003662661 0.004682940 -0.002585089 -0.004442693 -0.000434779 -0.004146106 0.002122020 0.002315686 -0.001668389 -0.002311390 0.004512256 -0.011007682 -0.000116153 0.004117308 -0.010430106 0.001720087 -0.007331653 0.010443337 0.000979527 -0.005517009 0.011486745 0.003748183 0.004041465 -0.013820946 -0.000013259 -0.000552924 -0.000163759 0.000243254 -0.000006124 0.010637021 -0.001900711 0.003354703 0.014355889 -0.009488923 0.001934255 -0.012251547 0.013250867 -0.000872871 0.014793493 -0.014211228 -0.011669680 0.002785486 -0.009016880 0.011896138 0.006786919 -0.039536846 0.006783919 -0.050830400 0.044703427 0.035098437 -0.002406910 -0.002063748 -0.000841390 -0.001117669 0.000545816 -0.000599152 0.001562703 0.011145454 -0.018390491 -0.012228163 0.003235288 0.001116918 0.000717083 0.001670497 0.001153771 0.003505478 0.000282504 -0.003202571 0.001566143 -0.000573206 -0.002283479 -0.000856567 0.000006311 0.003294257 0.000731837 0.000498688 0.003807998 -0.001838101 -0.002097950 -0.000382306 -0.003443915 -0.001478298 -0.001789471 -0.000934277 0.001081754 -0.003068910 0.001825593 0.001181273 -0.001684577 -0.002785030 -0.002500132 0.001500173 0.003121685 0.001261906 0.001193850 0.003826623 0.000674250 -0.003627577 -0.002966460 -0.001087609 0.005008045 -0.012290937 -0.005331592 -0.000178046 0.000711983 -0.001126987 -0.000097391 -0.002691439 0.001979940 0.001586592 0.000207275 0.000641471 -0.001993084 0.002973020 0.005732059 0.001590796 0.003764474 0.000752655 0.000496080 0.001273203 0.001362802 -0.000298084 0.000685251 -0.000457246 0.003996948 -0.006130449 -0.000771718 0.001231068 -0.001216805 -0.000000932 0.000342849 -0.001921062 0.002190132 -0.011138619 0.005256690 0.000412926 0.009912430 -0.010106464 0.061744541 0.012235568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1140.86983669157 -1140.86988993870 -0.000053247131 -1140.87000993315 -0.000119994445 -1140.87001062488 -0.000000691734 -1140.87000999793 0.000000626954 -1140.87001317349 -0.000003175568 -1140.87001340352 -0.000000230024 -1140.87001341541 -0.000000011897 -1140.87001341579 -0.000000000379 -1140.87001341599 -0.000000000193 -1140.87001341600 -0.000000000012 -1140.87001342 11 1.135445380019e+03 -6.952442167789e+03 2.528638940681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750396 -18.745636 -14.085364 -14.068638 -14.061738 -14.013995 -13.990344 -13.988018 -10.042443 -10.024616 -9.986881 -9.980771 -9.959265 -9.957379 -9.932479 -9.926570 -9.924439 -9.922788 -9.918158 -9.917577 -9.914178 -9.912526 -9.905432 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13241 0.85927 0.96638 0.84464 1.15243 1.17930 1.09007 0.34769 0.40790 0.27011 1.13242 0.85927 0.96879 0.83674 1.07278 1.10632 1.24150 0.26827 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13252 0.85918 0.97060 0.86928 1.06737 1.25578 1.05273 0.31150 0.43625 0.32729 1.13251 0.85919 0.97201 0.85993 1.10083 1.11142 1.17033 0.33029 0.31481 0.41743 1.15943 0.83084 0.83240 0.76063 0.89289 0.92523 1.18526 0.05888 0.05386 0.37695 1.15942 0.83087 0.83313 0.74717 0.89472 0.92029 1.19196 0.04746 0.07197 0.38100 1.15924 0.83093 0.83330 0.71496 1.02318 0.99431 1.05806 0.17040 0.11915 0.24404 1.15913 0.83109 0.82203 0.70310 1.03052 0.99526 1.07776 0.17312 0.09205 0.26459 1.15926 0.83098 0.82661 0.72394 1.00751 1.00020 1.05688 0.16322 0.17415 0.28249 1.15981 0.83026 0.88747 0.77054 0.99469 0.91557 0.99916 0.17475 0.06012 0.29920 1.17432 0.81416 0.73117 0.63496 0.91957 0.79016 0.92719 0.11622 0.06668 0.18577 1.17433 0.81415 0.73181 0.62856 0.81707 0.91266 0.90099 0.04530 0.17042 0.17410 1.17432 0.81416 0.73045 0.64106 0.81465 0.92540 0.89725 0.02759 0.17496 0.17253 1.17433 0.81416 0.73151 0.63047 0.91517 0.79358 0.92436 0.13868 0.06686 0.18341 1.17434 0.81419 0.73128 0.62873 0.82210 0.91733 0.88773 0.01674 0.16696 0.17036 1.17427 0.81417 0.72598 0.62311 0.84657 0.92175 0.90103 0.04242 0.19687 0.15610 1.17431 0.81421 0.73352 0.66858 0.77861 0.94299 0.91674 0.04983 0.14935 0.15222 1.17433 0.81418 0.73572 0.64637 0.83592 0.89413 0.90937 0.10419 0.10007 0.19817 1.17412 0.81406 0.74519 0.34580 0.87761 0.85926 0.92387 0.01389 -0.00863 0.10913 1.17425 0.81404 0.76426 0.32028 0.87358 0.85665 0.87369 0.08858 0.00204 0.16782 1.17439 0.81420 0.77926 0.43083 0.84059 0.92444 0.80857 0.14504 0.13490 0.16494 1.17451 0.81410 0.76406 0.44893 0.74112 0.88791 0.93454 0.22928 -0.00810 0.07136 1.17448 0.81397 0.78679 0.20292 0.81760 0.86398 0.82622 0.07791 0.12457 0.12422 1.17443 0.81441 0.78644 0.15725 0.83984 0.84703 0.81809 0.11134 0.08407 0.15698 1.17423 0.81436 0.73594 0.70928 0.83520 0.98701 0.87297 0.13884 0.19087 0.15198 1.17424 0.81434 0.73550 0.70370 0.98646 0.79532 0.91098 0.20123 0.09995 0.18052 1.17446 0.81429 0.75543 0.58424 0.75736 0.92423 0.92588 0.27673 0.19326 0.17296 0.51720 0.27662 0.50930 0.29959 0.50956 0.30266 0.51593 0.28268 0.51430 0.26143 0.50953 0.30703 0.50970 0.30653 0.51551 0.28104 0.51015 0.29969 0.51625 0.28858 0.51295 0.23096 0.51043 0.27059 0.51370 0.27970 0.50855 0.23707 0.51179 0.27717 0.51027 0.30181 0.51106 0.22122 0.51315 0.25057 0.50329 0.22639 0.50905 0.24315 0.50903 0.24319 0.50414 0.22867 0.50847 0.24085 0.50844 0.24040 0.51280 0.26995 0.51259 0.26872 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 O O N N N N N N 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 -0.282498 -0.268757 -0.076365 -0.077982 -0.147558 -0.148643 -0.225240 -0.091569 -0.360192 -0.369378 -0.372356 -0.372541 -0.329760 -0.402277 -0.380365 -0.412448 0.145705 0.064795 -0.217152 -0.057708 0.187346 0.210137 -0.610682 -0.602237 -0.578852 0.206178 0.191104 0.187775 0.201393 0.224268 0.183433 0.183765 0.203450 0.190161 0.195173 0.256089 0.218976 0.206608 0.254379 0.211042 0.187917 0.267718 0.236286 0.270320 0.247791 0.247785 0.267188 0.250678 0.251155 0.217257 0.218686 0.00000 9.87751469e-01 1.26814036e+00 -9.76162117e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5106 3.2233 -0.2481 4.0932 -161.6423 -143.8557 -151.5999 -4.8823 -2.3693 3.5145 -9.2763 8.5102 0.7661 -4.8823 -2.3693 3.5145 32.8088 20.3790 -6.9779 36.8535 67.4501 -14.5306 -19.3380 -11.1625 21.2494 7.8592 -17863.0791 -2480.2910 -966.2024 -50.1356 41.0964 67.4818 -18.9255 8.7493 31.9939 -3502.7079 -2915.3629 -598.4843 28.3806 -58.6465 92.6956 0 -1140.8700134 7.375E-9 1.47E-5 -6.8967277,6.3271595,0.5695683,-3.6298698,-1.7615519,2.6129644 C01 [X(C17H26N6O2)] 0.9877515 1.2681404 -0.0976162 @ 0.000026408 -0.000024716 0.000022834 -0.000017721 -0.000017818 0.000001919 0.000006053 0.000019411 -0.000006612 -0.000019720 0.000002362 0.000036301 0.000005069 0.000013815 0.000010885 -0.000003034 0.000019168 -0.000013867 -0.000023639 -0.000026614 -0.000011772 0.000006283 0.000006937 -0.000014752 0.000004053 -0.000030616 -0.000022677 0.000015819 0.000010068 0.000005105 -0.000029480 -0.000021915 0.000005086 0.000008075 0.000014683 0.000005687 -0.000026298 0.000009484 0.000027436 -0.000011185 -0.000001024 -0.000010779 0.000004653 -0.000005384 -0.000002462 0.000062131 -0.000001602 -0.000024435 -0.000038811 -0.000038680 -0.000023262 0.000019900 -0.000021407 0.000040641 -0.000002150 -0.000003305 0.000008507 -0.000015391 0.000022615 0.000001917 0.000014737 0.000063753 -0.000001356 0.000002112 0.000014563 -0.000033303 0.000005179 -0.000000208 0.000005458 0.000006386 0.000000475 -0.000015427 0.000004288 -0.000019612 -0.000001135 0.000003657 0.000004365 0.000004502 0.000001882 0.000003345 0.000006327 -0.000001191 -0.000009669 0.000005552 -0.000000046 -0.000009075 0.000003332 0.000001601 0.000009600 -0.000003635 0.000001969 0.000007531 -0.000005369 -0.000003879 -0.000005353 -0.000000408 -0.000002479 -0.000008242 0.000004931 0.000009514 -0.000002558 -0.000006216 0.000002449 -0.000008603 0.000005829 0.000004497 0.000004896 0.000000628 0.000008565 0.000007270 0.000009883 0.000001638 -0.000001806 0.000004481 -0.000004786 0.000001939 -0.000002175 -0.000016821 -0.000001249 0.000006902 -0.000010758 0.000002112 -0.000001082 0.000001575 0.000006877 0.000008880 0.000005660 -0.000008346 0.000001797 0.000003008 0.000004045 -0.000002065 0.000000311 0.000009714 0.000000184 -0.000000800 0.000002957 -0.000002715 -0.000003688 -0.000000975 -0.000004867 -0.000008083 0.000001740 -0.000008785 0.000000937 -0.000005672 0.000000677 0.000001055 -0.000003838 -0.000001098 0.000000496 0.000014561 -0.000015426 320.22089999999974 AuxInfo=1/0/N:25,23,24,20,14,16,13,15,11,12,9,10,19,17,18,21,22,8,6,7,4,3,5,1,2/E:(9,10)(11,12)/CRV:1.3,4.3,13.3,14.3,15.3,16.3,17.3,18.2,24.1,25.1/rA:51O1O1NNNNNN2CCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s13;s5s14;s4;s5;s6s8s17;s5s8;s16;s1s7s17;s2s6s7;s6;s7;s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000211499 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H26N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.22089999999974 0 1 AuxInfo=1/0/N:25,23,24,20,14,16,13,15,11,12,9,10,19,17,18,21,22,8,6,7,4,3,5,1,2/E:(9,10)(11,12)/CRV:1.3,4.3,13.3,14.3,15.3,16.3,17.3,18.2,24.1,25.1/rA:51O1O1NNNNNN2CCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s13;s5s14;s4;s5;s6s8s17;s5s8;s16;s1s7s17;s2s6s7;s6;s7;s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1690.inp" -scrdir="/scratch/" chk=000211499-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 000211499 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 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000097 0.000020 0.037562 0.011575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.058205e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2147.4877804577 302 704 302 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C17H26N6O2 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 0 320.22089999999974 AuxInfo=1/0/N:25,23,24,20,14,16,13,15,11,12,9,10,19,17,18,21,22,8,6,7,4,3,5,1,2/E:(9,10)(11,12)/CRV:1.3,4.3,13.3,14.3,15.3,16.3,17.3,18.2,24.1,25.1/rA:51O1O1NNNNNN2CCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s13;s5s14;s4;s5;s6s8s17;s5s8;s16;s1s7s17;s2s6s7;s6;s7;s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4102135 0.0744338 0.0680611 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= 20503 NPrTT= 103888 LenC2= 15756 LenP2D= 47756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.41D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 284 284 284 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1140.38164891698 -1139.98122972698 0.400419189999 -1140.70800316127 -0.726773434290 -1140.82768893697 -0.119685775702 -1140.85126419347 -0.023575256497 -1140.86822753824 -0.016963344770 -1140.86973632037 -0.001508782134 -1140.86984562631 -0.000109305937 -1140.86986603708 -0.000020410776 -1140.87001797191 -0.000151934833 -1140.87001721786 0.000000754058 -1140.87001865015 -0.000001432297 -1140.87002121917 -0.000002569021 -1140.87002165514 -0.000000435966 -1140.87002166595 -0.000000010813 -1140.87002166637 -0.000000000416 -1140.87002166653 -0.000000000157 -1140.87002166652 0.000000000005 -1140.87002167 18 1.135445322788e+03 -6.952441904193e+03 2.528638779280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 939524096 MDV= 939335851 LenX= 939335851 LenY= 939244206 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523280 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= 630000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.79D+02 8.10D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.25D+02 2.86D+00. 153 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 4.77D-01 6.13D-02. 153 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.51D-04 1.39D-03. 91 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 3.82D-08 2.66D-05. 11 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 3.61D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.07D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 716 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.864 -8.930 246.100 -21.567 -7.231 182.419 411.698 -26.734 444.898 -79.712 -32.333 357.143 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6907.600S 2017-11-19T17:34:48.000+01:00 -18.75040 -18.74563 -14.08536 -14.06864 -14.06174 -14.01400 -13.99035 -13.98802 -10.04244 -10.02462 -9.98688 -9.98077 -9.95927 -9.95738 -9.93248 -9.92657 -9.92444 -9.92279 -9.91816 -9.91758 -9.91418 -9.91253 -9.90543 -9.90513 -9.89414 -0.98821 -0.96707 -0.95497 -0.89705 -0.86095 -0.85833 -0.83624 -0.82273 -0.73789 -0.71900 -0.70557 -0.68801 -0.67233 -0.66055 -0.65214 -0.62372 -0.60559 -0.58950 -0.58145 -0.57279 -0.55058 -0.53881 -0.52887 -0.49767 -0.49151 -0.48542 -0.46583 -0.45363 -0.44919 -0.43788 -0.43474 -0.42223 -0.41838 -0.41311 -0.40793 -0.40733 -0.40583 -0.40214 -0.39726 -0.38718 -0.38038 -0.37899 -0.37196 -0.36245 -0.35625 -0.35406 -0.34899 -0.34820 -0.34629 -0.34514 -0.34036 -0.32910 -0.31831 -0.30549 -0.30462 -0.30248 -0.29144 -0.28662 -0.28298 -0.25248 -0.24992 -0.23940 -0.23462 -0.22898 -0.21694 -0.20091 -0.16734 -0.16542 -0.07665 -0.03029 -0.02784 -0.01653 0.06281 0.06590 0.06883 0.07180 0.07497 0.07909 0.08704 0.09086 0.09350 0.09901 0.10471 0.11039 0.11220 0.11434 0.12307 0.12528 0.12885 0.13231 0.13597 0.13848 0.14617 0.14710 0.14951 0.15234 0.15643 0.16141 0.16717 0.16888 0.17034 0.17364 0.17608 0.17813 0.18120 0.18337 0.18974 0.19244 0.19729 0.19847 0.20044 0.20132 0.20668 0.21335 0.22075 0.22361 0.22923 0.23749 0.23969 0.24209 0.24446 0.24863 0.25315 0.25680 0.26780 0.27219 0.27840 0.28130 0.28534 0.29363 0.29546 0.30358 0.30543 0.31566 0.32026 0.32336 0.33238 0.33370 0.33592 0.33702 0.34304 0.35453 0.35768 0.36060 0.36213 0.36784 0.36969 0.37901 0.38154 0.38857 0.39018 0.40444 0.40564 0.40841 0.41275 0.41845 0.42550 0.43370 0.44267 0.44678 0.46846 0.47575 0.48178 0.49143 0.49331 0.50119 0.50838 0.50956 0.51871 0.53181 0.53800 0.55456 0.55675 0.57066 0.58613 0.59224 0.59850 0.61397 0.62791 0.63256 0.65351 0.66043 0.68577 0.69384 0.72546 0.73294 0.75063 0.76405 0.77866 0.78540 0.79831 0.81016 0.81671 0.82766 0.83254 0.84374 0.85280 0.85626 0.86478 0.87161 0.88223 0.89251 0.89828 0.90953 0.93553 0.93967 0.94341 0.94989 0.95929 0.96669 0.97675 0.98864 1.00476 1.02091 1.02612 1.03184 1.03502 1.04753 1.05830 1.06707 1.07712 1.08749 1.09968 1.11091 1.11808 1.13179 1.14566 1.15096 1.15888 1.16676 1.17420 1.17778 1.19479 1.19754 1.22756 1.23926 1.24515 1.25934 1.26950 1.29401 1.34207 1.38114 1.41452 1.41963 1.44656 1.47521 1.51878 1.54264 1.56137 1.60461 1.67742 1.73374 22.31339 22.39209 22.41346 22.47053 22.49385 22.53007 22.55398 22.56214 22.57930 22.58091 22.59753 22.61500 22.63755 22.66412 22.68253 22.68683 22.70469 31.46452 31.48751 31.49805 31.53776 31.55058 31.55578 41.54932 41.56567 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 O O N N N N N N 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 -0.282501 -0.268753 -0.076348 -0.077997 -0.147540 -0.148632 -0.225244 -0.091559 -0.360207 -0.369395 -0.372380 -0.372533 -0.329770 -0.402286 -0.380356 -0.412450 0.145691 0.064793 -0.217167 -0.057680 0.187381 0.210098 -0.610688 -0.602285 -0.578852 0.206182 0.191107 0.187782 0.201395 0.224274 0.183440 0.183767 0.203450 0.190168 0.195175 0.256089 0.218984 0.206608 0.254374 0.211048 0.187918 0.267722 0.236274 0.270323 0.247793 0.247787 0.267202 0.250691 0.251166 0.217255 0.218686 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N N N C C C C C C C C C C C C C C C C C -0.282501 -0.268753 -0.076348 -0.077997 -0.147540 -0.148632 -0.225244 -0.091559 0.037082 0.019782 0.035333 0.014684 0.055572 0.072787 0.080626 -0.013484 0.145691 0.064793 0.050555 0.178594 0.187381 0.210098 0.155214 0.166774 -0.142911 0.00000 9.67756202e-01 -1.28548590e+00 6.68542169e-02 2.71864449e+02 -8.92956220e+00 2.46100397e+02 -2.15666406e+01 -7.23127662e+00 1.82418896e+02 -2.9691 -0.0009 -0.0006 -0.0004 5.3418 8.9351 12.5719 19.2851 23.4298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8985 19.2407 23.2217 45.3259 58.6767 74.9904 83.5923 94.7676 97.1271 99.4747 107.5260 116.8939 128.9649 147.4838 158.0111 181.9025 204.7625 223.2638 240.4445 255.0423 288.7155 292.0470 296.2310 328.7477 334.7151 350.9736 374.0732 378.8052 388.1553 402.2013 410.1638 431.0551 453.8707 477.7280 488.8466 499.9210 537.9085 590.8991 614.7558 640.3076 649.0605 668.8768 704.6200 735.2834 745.8832 762.6602 766.7668 782.0212 800.3140 807.3493 849.5106 863.7481 910.7968 914.8457 916.5874 949.8360 958.2282 983.0471 1003.9522 1008.7907 1017.6629 1022.4779 1046.4804 1050.8018 1055.2988 1069.3141 1082.8957 1100.6622 1129.0715 1130.0555 1131.4399 1131.9472 1136.6535 1149.5459 1161.6866 1166.5234 1186.8784 1197.7583 1203.1373 1222.3868 1231.2331 1236.8482 1260.0883 1266.8459 1270.8328 1273.9361 1285.4144 1297.7314 1300.3691 1300.8605 1310.6216 1327.2872 1340.0772 1347.0967 1356.1216 1361.9420 1374.6100 1375.7531 1385.2038 1399.5507 1412.0955 1424.8718 1428.2965 1428.8587 1450.9835 1452.6798 1459.8942 1460.5688 1462.7642 1469.8679 1472.2500 1473.5422 1477.0908 1478.8902 1479.6093 1485.7446 1506.1029 1570.7710 1612.5048 1645.7918 1659.1288 2840.1916 2847.4579 2851.8043 2863.3622 2867.4453 2878.6677 2982.3191 2992.3574 3003.6993 3008.6779 3012.6582 3013.9828 3022.9080 3027.2673 3044.8372 3051.3011 3065.3421 3085.0890 3089.3261 3098.1467 3104.2519 3104.5221 3139.6106 3140.5578 3195.7270 3239.5704 4.3870 5.1138 3.7421 4.1642 4.5831 3.0635 3.5088 2.5450 1.3792 1.7199 1.1921 3.0730 2.3673 3.4827 6.7659 3.7217 3.0186 4.1371 2.4370 1.8820 3.8061 3.4959 3.6508 3.2646 2.3811 3.6587 5.7467 3.8303 3.1124 5.0535 2.1468 7.4720 3.6129 3.3678 4.3478 3.0054 5.5224 2.0888 4.1538 3.3651 2.0599 8.6205 10.7744 4.5917 8.6000 1.3802 2.5544 4.2850 2.9855 1.5831 1.5337 1.3596 3.3721 1.4699 2.3285 1.3321 6.1151 1.8280 2.4900 2.4863 1.3171 2.5502 3.3087 2.9998 1.9937 2.6151 1.9891 2.0420 1.9942 1.3021 2.3786 1.3028 2.8227 2.8446 2.3923 2.0311 2.0173 1.5540 1.4645 3.0476 1.9994 1.4257 2.1622 1.4391 2.2923 1.2784 1.3785 1.3827 4.6912 1.2861 1.3633 1.3496 1.2839 2.9758 1.3435 1.4226 1.6018 2.3189 1.4121 1.4455 1.5980 1.4333 1.2159 1.5480 1.0880 1.0841 1.3814 1.0892 1.1021 1.1038 1.1160 1.0436 1.1181 1.0477 1.1144 1.1060 2.6549 8.1521 10.7702 9.9875 4.7597 1.0700 1.0697 1.0711 1.0696 1.0700 1.0678 1.0877 1.0872 1.0592 1.0336 1.0330 1.0602 1.0912 1.0872 1.0899 1.0883 1.1006 1.0600 1.1062 1.1025 1.1021 1.0940 1.1023 1.1013 1.1142 1.0988 0.0003 0.0011 0.0012 0.0050 0.0093 0.0102 0.0144 0.0135 0.0077 0.0100 0.0081 0.0247 0.0232 0.0446 0.0995 0.0726 0.0746 0.1215 0.0830 0.0721 0.1869 0.1757 0.1888 0.2079 0.1572 0.2655 0.4738 0.3238 0.2763 0.4816 0.2128 0.8180 0.4385 0.4528 0.6122 0.4425 0.9415 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13.4909 1.9961 8.8176 1.5160 2.7990 6.8733 18.0079 2.8683 9.1332 0.0357 10.6362 6.0826 6.3441 6.0431 3.5141 3.4996 20.9897 23.2229 0.2313 1.0215 3.7115 4.1640 2.4658 92.8245 31.9236 4.6871 29.3611 105.5723 6.8772 5.2797 7.2374 4.9383 1.4406 3.8700 3.8379 1.7715 14.1439 0.8872 60.8930 0.0579 25.9226 50.8058 12.6644 51.7116 9.0667 20.3112 9.2460 21.0458 18.1251 13.6784 13.7068 22.1029 25.7175 1.2370 22.9582 3.7741 31.2453 0.3316 1.4935 29.8972 12.3373 21.8735 9.1149 34.9704 20.3739 15.7548 1.6319 13.7843 25.0798 57.4430 16.6866 108.5403 1.7195 2.4893 71.1538 0.6901 30.1202 6.6052 8.7098 16.8304 22.9025 14.9895 10.5573 25.9572 117.8041 5.7602 693.9999 336.4295 7.6725 61.7140 48.0809 83.3993 19.9873 18.8248 293.8054 26.4736 25.4872 4.3816 37.9147 27.1858 37.7889 34.8305 77.0544 25.8020 32.4649 5.7817 13.1738 21.0919 17.1351 16.9622 9.1319 0.7972 0.4873 27.7372 1.5539 8 8 7 7 7 7 7 7 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 0.10 0.05 0.12 0.05 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