Gaussian 09 GINC-KIMIK2030 CBGUSER 000205594 EM64L-G09RevD.01 15-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 328.2362999999998 0 1 AuxInfo=1/0/N:19,16,17,25,26,13,14,23,24,7,8,9,10,22,11,20,18,21,15,12,6,5,4,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:46OO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s6;s2s4;s11;s11;s3s12;s13;s14;s15;s16s17;s18;s5s20;s5s18;s20;s21;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s16;s17;s19;s22;s5;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32411.inp" -scrdir="/scratch/" chk=000205594.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 000205594 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 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 16 16 17 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 6 35 12 15 9 10 12 21 22 42 7 8 11 9 27 28 10 29 30 31 32 33 34 13 14 15 16 36 17 37 18 19 38 19 39 20 22 40 21 23 24 41 25 43 26 44 26 45 46 1.4458 0.9753 1.2282 1.2134 1.4906 1.4839 1.3831 1.4196 1.3889 1.0036 1.5435 1.5439 1.5229 1.5328 1.1093 1.1079 1.5333 1.1073 1.1095 1.1185 1.1121 1.1147 1.1167 1.4032 1.401 1.5591 1.397 1.0887 1.3981 1.0939 1.4457 1.399 1.0884 1.3977 1.0888 1.4488 1.4008 1.0883 1.4322 1.4054 1.4048 1.0892 1.3861 1.0917 1.3868 1.0849 1.4178 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 10 21 21 22 1 1 1 7 7 8 6 6 6 9 9 27 6 6 6 10 10 29 4 4 4 7 7 31 4 4 4 8 8 33 6 6 13 2 2 4 11 11 16 11 11 17 3 3 12 13 13 19 14 14 19 15 15 20 16 16 17 18 18 21 5 5 20 5 5 18 20 20 25 21 21 26 23 23 26 24 24 25 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 35 10 12 12 22 42 42 7 8 11 8 11 11 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 13 14 14 4 15 15 16 36 36 17 37 37 12 18 18 19 38 38 19 39 39 20 22 22 17 40 40 21 23 23 20 24 24 18 41 41 25 43 43 26 44 44 26 45 45 25 46 46 110.8685 114.0166 118.9974 125.657 108.8064 124.9332 126.2462 108.6597 108.6025 104.7362 112.3572 111.0914 111.052 112.9289 108.8703 109.7574 109.6592 109.7502 105.6104 112.6189 109.8231 108.851 110.0497 109.6422 105.6091 111.0722 109.2909 108.3777 110.1963 111.1239 106.6541 110.9798 108.1089 111.0046 110.6978 110.4605 105.4278 119.9767 120.3964 119.6269 120.2773 120.0052 119.6797 120.0776 120.3757 119.5467 120.1303 119.5461 120.3236 120.2025 125.0928 114.7046 120.1802 119.8634 119.9564 120.1618 119.7708 120.0674 124.7419 127.9565 107.2813 119.8231 120.0515 120.1254 106.9902 133.6036 119.4062 107.3499 130.5272 122.1228 109.5679 122.9766 127.4465 118.3553 119.3534 122.2891 116.9748 121.2983 121.7268 121.5521 119.8541 118.5936 121.5876 119.7547 118.6575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 22 22 42 42 21 21 42 42 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 1 1 7 7 8 8 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 14 14 6 6 13 13 2 2 4 4 11 11 36 36 11 11 37 37 3 3 12 12 13 13 38 38 14 14 39 39 15 15 22 22 15 15 20 20 18 18 23 23 18 18 21 21 5 5 20 20 20 20 43 43 21 21 44 44 23 23 45 45 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 21 21 21 21 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 8 11 7 31 32 7 31 32 8 33 34 8 33 34 2 15 2 15 20 24 20 24 18 41 18 41 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 13 14 13 14 13 14 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 16 36 16 36 17 37 17 37 3 18 3 18 19 38 19 38 19 39 19 39 20 22 20 22 17 40 17 40 16 40 16 40 21 23 21 23 5 41 5 41 5 24 5 24 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -60.8268 61.6718 -179.6142 -56.5194 -178.3125 65.823 111.0636 -10.7295 -126.594 57.1281 -64.4501 -179.6243 -109.4886 128.9333 13.7591 8.0131 -174.2233 174.0245 -8.212 -0.1278 179.9612 178.5746 -1.3364 -0.2954 178.69 -178.9764 0.009 72.5906 -49.4567 -164.6032 -47.6054 -169.6527 75.2008 -172.7005 65.2522 -49.8943 -72.1449 164.8313 49.6612 48.0843 -74.9396 169.8903 173.201 50.1771 -64.993 -179.9343 0.054 62.9346 -117.0771 -62.8899 117.0984 50.909 172.1723 -69.8267 172.512 -66.2247 51.7763 -71.9012 49.3622 167.3632 -52.0866 67.9625 -175.6466 70.8105 -169.1404 -52.7495 -173.4433 -53.3942 62.9967 179.9823 -0.0117 -0.0061 179.9999 -179.986 0.0032 0.0023 179.9915 144.7803 -35.3549 -32.9894 146.8753 0.0052 -179.9788 179.9993 0.0152 0.0023 179.9924 -179.9868 0.0032 9.7203 -168.4272 -170.1369 11.7156 -0.0006 -179.9912 179.9835 -0.0071 -0.0032 179.9874 -179.9932 -0.0026 -179.1298 0.8606 -0.6594 179.331 178.9996 0.0717 0.5937 -178.3342 0.4829 -179.597 -179.5091 0.411 179.6757 -0.8599 -0.3348 179.1296 179.7143 -0.1796 -0.1854 179.9207 0.0581 179.8847 -179.3897 0.437 -0.1021 -179.954 179.7914 -0.0605 0.1695 -179.977 -179.6593 0.1942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 15738 LenP2D= 48686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.78D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00347 0.00464 0.00519 0.00531 0.00649 0.01134 0.01378 0.01445 0.01594 0.01640 0.01702 0.01741 0.01763 0.01919 0.01980 0.01990 0.02047 0.02066 0.02076 0.02094 0.02096 0.02106 0.02109 0.02113 0.02117 0.02118 0.02145 0.02153 0.02161 0.02181 0.03078 0.03676 0.03908 0.04113 0.04230 0.04320 0.04807 0.04893 0.05143 0.05710 0.05895 0.07094 0.07463 0.08138 0.08291 0.08533 0.09122 0.09365 0.09428 0.09731 0.12515 0.13936 0.15760 0.15939 0.15991 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16063 0.16241 0.16977 0.17162 0.21369 0.21961 0.22001 0.22013 0.22542 0.22895 0.23011 0.23709 0.24139 0.24524 0.24924 0.25163 0.25260 0.25978 0.26242 0.27413 0.27747 0.27886 0.29311 0.30421 0.31676 0.31993 0.32085 0.32145 0.32410 0.32659 0.32675 0.32827 0.32949 0.33079 0.34205 0.34608 0.34837 0.34872 0.34889 0.34961 0.34980 0.35001 0.35048 0.35430 0.35638 0.36210 0.36447 0.37512 0.40263 0.41042 0.41647 0.41833 0.41986 0.42564 0.44213 0.44295 0.45565 0.45772 0.45922 0.46085 0.46448 0.46844 0.46947 0.47131 0.50013 0.52084 0.54310 0.79838 0.94279 RFO step: Lambda=-2.51837820D-07. 1 2 3 0.00191848 0.00000467 0.00000000 0.00000387 0.00000023 0.00000023 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 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 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 2.80417 1.87080 2.41679 2.41584 2.80305 2.80046 2.61713 2.66862 2.61148 1.92544 2.94398 2.94238 2.89741 2.91602 2.08854 2.08851 2.92426 2.08890 2.08920 2.08153 2.10097 2.10157 2.07318 2.68239 2.67635 2.93019 2.66795 2.07364 2.67179 2.06448 2.75162 2.67280 2.07104 2.67030 2.07136 2.76656 2.66839 2.07091 2.71093 2.67879 2.66298 2.05438 2.66607 2.06480 2.66710 2.07019 2.69189 2.07028 2.07021 1.90030 1.98912 2.06896 2.22466 1.92083 2.18215 2.17998 1.90724 1.90837 1.85269 1.90926 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Displacement| 0.000102 0.000020 0.009146 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.905503e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 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 16 16 17 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 6 35 12 15 9 10 12 21 22 42 7 8 11 9 27 28 10 29 30 31 32 33 34 13 14 15 16 36 17 37 18 19 38 19 39 20 22 40 21 23 24 41 25 43 26 44 26 45 46 1.4839 0.99 1.2789 1.2784 1.4833 1.4819 1.3849 1.4122 1.3819 1.0189 1.5579 1.557 1.5332 1.5431 1.1052 1.1052 1.5475 1.1054 1.1056 1.1015 1.1118 1.1121 1.0971 1.4195 1.4163 1.5506 1.4118 1.0973 1.4139 1.0925 1.4561 1.4144 1.0959 1.4131 1.0961 1.464 1.412 1.0959 1.4346 1.4176 1.4092 1.0871 1.4108 1.0926 1.4114 1.0955 1.4245 1.0955 1.0955 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 6 9 9 10 21 21 22 1 1 1 7 7 8 6 6 6 9 9 27 6 6 6 10 10 29 4 4 4 7 7 31 4 4 4 8 8 33 6 6 13 2 2 4 11 11 16 11 11 17 3 3 12 13 13 19 14 14 19 15 15 20 16 16 17 18 18 21 5 5 20 5 5 18 20 20 25 21 21 26 23 23 26 24 24 25 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 35 10 12 12 22 42 42 7 8 11 8 11 11 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 13 14 14 4 15 15 16 36 36 17 37 37 12 18 18 19 38 38 19 39 39 20 22 22 17 40 40 21 23 23 20 24 24 18 41 41 25 43 43 26 44 44 26 45 45 25 46 46 108.8792 113.9684 118.5429 127.4634 110.0554 125.0282 124.9038 109.2767 109.3414 106.1513 109.3925 111.2601 111.3427 112.4058 108.5388 109.5633 109.6766 108.8957 107.6473 113.0143 109.2961 108.6159 108.8914 109.3411 107.5366 111.3805 107.6469 108.4206 110.957 110.656 107.6369 110.8369 108.4673 110.0105 110.7021 110.7938 105.8902 120.0267 121.1751 118.7982 121.8643 119.4608 118.6417 120.7471 120.3631 118.8898 120.4574 118.5699 120.9727 120.3039 122.123 117.5342 120.1613 119.7603 120.0783 120.4633 119.5842 119.9524 125.7307 127.5897 106.6701 119.3726 120.2415 120.3859 107.0444 133.9156 119.04 107.0219 130.02 122.958 109.207 122.7637 127.9814 118.4635 119.7824 121.7523 116.9761 121.9867 121.0372 121.4749 119.4705 119.0542 121.0871 119.4197 119.493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 35 35 35 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 22 22 42 42 21 21 42 42 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 1 1 7 7 8 8 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 14 14 6 6 13 13 2 2 4 4 11 11 36 36 11 11 37 37 3 3 12 12 13 13 38 38 14 14 39 39 15 15 22 22 15 15 20 20 18 18 23 23 18 18 21 21 5 5 20 20 20 20 43 43 21 21 44 44 23 23 45 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 21 21 21 21 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 8 11 7 31 32 7 31 32 8 33 34 8 33 34 2 15 2 15 20 24 20 24 18 41 18 41 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 13 14 13 14 13 14 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 16 36 16 36 17 37 17 37 3 18 3 18 19 38 19 38 19 39 19 39 20 22 20 22 17 40 17 40 16 40 16 40 21 23 21 23 5 41 5 41 5 24 5 24 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -64.1647 55.542 175.7552 -56.3343 -178.1786 65.6494 121.9702 0.1258 -116.0462 55.7411 -65.9871 178.6198 -122.3823 115.8895 0.4964 -3.5199 174.3711 174.528 -7.581 -0.1355 179.9783 178.6221 -1.2641 -0.0899 177.5737 -178.8494 -1.1857 68.3629 -53.1305 -170.4213 -51.3123 -172.8056 69.9035 -174.7461 63.7606 -53.5303 -68.2849 170.2868 53.234 51.3504 -70.0779 172.8693 174.7354 53.307 -63.7458 179.4102 -0.6308 60.6285 -119.4126 -61.6849 118.274 53.9281 173.833 -66.7524 174.7697 -65.3253 54.0892 -67.6692 52.2358 171.6504 -53.4697 66.9387 -175.8937 68.1869 -171.4048 -54.2371 -174.5786 -54.1702 62.9974 179.9476 -0.0272 -0.0123 -179.9871 -179.9715 0.0455 -0.0121 180.0049 142.8816 -34.895 -35.0613 147.1622 0.0224 -179.9629 179.9975 0.0122 0.0266 -179.9764 -179.9907 0.0062 4.8148 -176.4575 -177.4519 1.2759 -0.0078 179.9894 179.9774 -0.0254 -0.0165 179.9863 179.9865 -0.0106 178.5969 -1.4023 -0.3507 179.6501 -178.6489 3.8438 0.273 -177.2343 0.2978 -179.806 -179.7028 0.1933 179.7938 -0.6813 -0.2053 179.3196 179.8161 -0.0903 -0.0542 -179.9606 0.0915 179.863 -179.4235 0.3479 -0.0666 -179.915 179.8407 -0.0076 0.0484 179.8966 -179.724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2362999999998 AuxInfo=1/0/N:19,16,17,25,26,13,14,23,24,7,8,9,10,22,11,20,18,21,15,12,6,5,4,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:46OO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s6;s2s4;s11;s11;s3s12;s13;s14;s15;s16s17;s18;s5s20;s5s18;s20;s21;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s16;s17;s19;s22;s5;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641742 0.000000 5.958500 3.435458 0.000000 3.617721 2.265937 2.928656 0.000000 8.853255 4.133931 4.626394 5.621694 0.000000 1.445797 4.775855 5.273251 2.931043 7.641001 0.000000 2.429102 3.778890 5.275399 2.492853 7.030009 1.543459 0.000000 2.428596 4.496241 4.052429 2.486420 6.881220 1.543898 2.564904 0.000000 3.080373 2.740714 4.406294 1.490605 6.529889 2.564193 1.532790 2.958865 0.000000 3.069939 3.653036 2.892540 1.483944 6.387004 2.560350 2.956965 1.533269 2.494904 0.000000 2.351537 5.912293 6.441567 4.306255 8.308982 1.522909 2.528485 2.528251 3.901249 3.899210 0.000000 4.964646 1.228199 2.409662 1.383122 4.348019 4.112566 3.479798 3.528025 2.476655 2.551083 5.327406 0.000000 3.680921 5.958162 6.600418 4.740057 7.724313 2.534525 3.111869 3.110960 4.494030 4.495894 1.403236 5.465412 0.000000 2.606468 7.189503 7.624265 5.467349 9.708518 2.537932 3.589813 3.589765 4.930993 4.926317 1.400985 6.599150 2.423949 0.000000 5.929266 2.419565 1.213428 2.545421 3.685911 5.049288 4.761829 4.035068 3.915303 3.029328 6.161115 1.559064 6.166032 7.447560 0.000000 4.770236 7.257441 7.883417 6.134710 8.686031 3.820389 4.405096 4.403972 5.845263 5.846841 2.426029 6.813291 1.397003 2.795967 7.448421 0.000000 4.002415 8.297416 8.758075 6.712605 10.487776 3.823648 4.755124 4.754683 6.187933 6.184384 2.425640 7.751791 2.796480 1.398066 8.538799 2.419920 0.000000 7.070743 2.879579 2.362095 3.731531 2.279131 6.015167 5.616883 5.051913 4.934447 4.311923 6.926801 2.530758 6.653192 8.284142 1.445697 7.817057 9.243503 0.000000 4.900889 8.329584 8.874585 6.997592 10.032069 4.326504 5.088786 5.087886 6.576391 6.575491 2.803602 7.846525 2.423644 2.423206 8.541816 1.399044 1.397735 9.040488 0.000000 8.153381 4.325465 2.981201 4.999638 2.297606 7.083775 6.873246 5.948678 6.286850 5.303340 7.879487 3.910170 7.498982 9.217131 2.564417 8.553949 10.092460 1.448782 9.798780 0.000000 9.172068 4.912656 4.341145 6.000073 1.419551 7.997493 7.633891 6.999677 7.131111 6.480380 8.667254 4.802712 8.106845 10.041461 3.712651 9.053545 10.818151 2.315796 10.375655 1.432231 0.000000 7.610514 2.760770 3.658360 4.285341 1.388880 6.461315 5.783228 5.767106 5.174848 5.169879 7.266631 2.986194 6.845101 8.659380 2.558015 7.938026 9.545087 1.400798 9.228875 2.294986 2.283698 0.000000 8.560594 5.407257 3.125039 5.653138 3.623883 7.593771 7.633063 6.272769 7.061995 5.621221 8.379821 4.766157 8.069649 9.640775 3.246406 9.091221 10.509268 2.623448 10.263962 1.405375 2.450091 3.685015 0.000000 10.407456 6.316789 5.451802 7.335260 2.565230 9.218232 8.945705 8.150126 8.500739 7.696400 9.798241 6.175748 9.154888 11.152130 4.993244 9.996537 11.850548 3.661361 11.325760 2.482857 1.404830 3.661389 2.869486 0.000000 9.842860 6.670947 4.496626 7.017440 4.163805 8.839059 8.913005 7.501675 8.409042 6.952357 9.516163 6.107549 9.093733 10.765933 4.610341 10.005193 11.544410 3.811671 11.199420 2.397210 2.767048 4.622095 1.386080 2.448093 0.000000 10.685411 7.054797 5.484445 7.748247 3.754852 9.571291 9.496519 8.345162 9.042681 7.872964 10.162615 6.702318 9.587063 11.463469 5.325945 10.421957 12.168222 4.213149 11.692980 2.795565 2.379988 4.612707 2.447007 1.386840 1.417756 0.000000 2.588663 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6.874722 8.181288 8.132211 6.828972 9.568923 7.839095 11.363924 9.724733 12.758449 12.065195 2.554549 0.000000 8.256740 5.485813 2.529481 5.364148 4.466138 7.638680 7.700694 6.262219 6.826055 5.188085 8.731094 4.659651 8.805855 9.891499 3.120229 10.003027 10.971654 2.977630 11.029223 2.177620 3.450908 4.265408 1.092645 3.982462 2.192430 3.470923 8.748718 7.652862 6.086757 6.512573 7.112187 7.224449 5.616141 4.196517 7.743489 8.083791 10.049371 10.250238 11.885682 11.976733 5.218373 5.445626 0.000000 11.575290 7.034561 6.489635 8.217502 2.901601 10.488573 10.047676 9.380488 9.386027 8.678765 11.263821 7.025125 10.756922 12.642455 5.936321 11.709835 13.463141 4.522406 13.041345 3.495948 2.195781 4.208637 3.985361 1.095500 3.465956 2.187799 11.009089 9.478503 8.717106 9.957796 9.173936 10.178851 9.495977 7.952130 11.273477 9.724129 13.136236 11.507311 14.526638 13.821324 5.072756 2.869625 5.077953 0.000000 10.675348 7.638331 5.041535 7.794798 5.271412 9.971064 10.050092 8.539436 9.251864 7.620044 10.927530 6.980358 10.825064 12.102787 5.436321 11.898319 13.072413 4.796000 12.984939 3.425310 3.881696 5.705320 2.170589 3.450182 1.095545 2.178333 11.118339 9.871270 8.206696 8.712038 9.464363 9.717065 8.094865 6.591449 10.215447 10.036820 12.342492 11.991039 14.000586 13.851540 6.783420 6.021521 2.524933 4.356963 0.000000 12.094068 8.236363 6.554688 8.931610 4.702323 11.170149 11.019462 9.842211 10.293188 9.046091 12.010713 7.891856 11.657586 13.300267 6.486416 12.638821 14.168944 5.355849 13.869536 3.925654 3.403824 5.682976 3.456038 2.170502 2.183085 1.095509 12.062705 10.619114 9.298586 10.186640 10.296930 10.938220 9.711820 8.115269 11.717850 10.726412 13.691770 12.537313 15.173859 14.669787 6.726837 5.071246 4.365999 2.514370 2.495865 0.000000 0.4475024 0.0807485 0.0776046 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= 282 282 282 283 283 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 15357 LenP2D= 47413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.26D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 280 280 281 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1145.46416941492 -1145.60682442062 -0.142655005701 -1145.74442809515 -0.137603674529 -1145.02043313091 0.723994964236 -1145.86796240047 -0.847529269553 -1145.92858926478 -0.060626864309 -1145.93126857995 -0.002679315173 -1145.93140207012 -0.000133490168 -1145.93142813005 -0.000026059930 -1145.93143607785 -0.000007947800 -1145.93138312676 0.000052951089 -1145.93139686955 -0.000013742787 -1145.93138958018 0.000007289367 -1145.93139737977 -0.000007799586 -1145.93139778261 -0.000000402849 -1145.93139778429 -0.000000001672 -1145.93139778435 -0.000000000061 -1145.93139778441 -0.000000000058 -1145.93139778438 0.000000000023 -1145.93139778 19 1.141329226887e+03 -7.054079957613e+03 2.575565558075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. 3.35373936e-01 8.35640710e-01 1.03204961e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016247051 -0.009249299 -0.011711529 0.009158173 -0.020863205 0.065477944 0.019676073 -0.007974930 -0.084586762 -0.004283602 0.006586322 -0.008408009 -0.001911471 -0.002977980 -0.024212396 -0.003080328 0.006571034 0.001965136 -0.000500949 0.005112996 0.010400125 0.002555097 0.009502236 -0.001328870 0.007858402 -0.008922594 0.005669747 0.009088171 -0.001270656 -0.008189349 0.007036682 -0.006754325 -0.000353112 -0.008104023 0.010384327 -0.047570698 0.004314263 0.000204256 0.002016472 -0.006346002 -0.008731243 -0.007258448 -0.027593503 0.002987396 0.074876596 0.003379219 0.007804498 0.005534176 -0.007597231 0.000282072 -0.003127843 0.004895805 0.000237107 -0.000219497 -0.007065179 0.008537335 0.001482226 0.001505542 0.000353256 0.009708014 -0.003674501 -0.002645488 0.003995409 -0.000793155 0.003598355 0.013169612 -0.010979767 -0.010039037 -0.007135359 -0.006497544 -0.004829753 0.014361078 0.010920606 0.009810555 -0.005184102 0.008487536 0.006616416 -0.012721405 0.000741785 0.000624811 -0.002889382 0.002416770 -0.001147330 -0.001606642 0.001595707 -0.002196608 0.001468833 -0.001309852 -0.001976261 0.002095538 0.000339641 0.003997332 -0.010472928 0.000248945 0.000920899 -0.000812220 -0.000325988 0.001020328 0.001444506 -0.008990853 -0.005695298 0.007297531 0.007729928 -0.009683997 -0.001924175 0.005083101 0.000526009 0.002434267 0.001918651 0.000739735 0.001194663 0.001482326 0.004106116 0.002777795 -0.004532322 0.000005151 -0.001927237 -0.003226631 0.004225556 0.000849835 0.002075569 0.000902565 -0.000360818 0.001765084 0.001950344 0.013242363 0.000552588 -0.000016398 -0.001285438 0.003567519 0.003580081 0.005402240 0.001422683 0.000976931 -0.003755813 0.003244086 0.002810382 0.000177929 0.084586762 0.013710029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1145.94791583013 -1145.94800058552 -0.000084755395 -1145.94800112413 -0.000000538602 -1145.94845885779 -0.000457733669 -1145.94846497900 -0.000006121202 -1145.94845721162 0.000007767380 -1145.94846843080 -0.000011219189 -1145.94846875233 -0.000000321523 -1145.94846875351 -0.000000001179 -1145.94846875453 -0.000000001018 -1145.94846875459 -0.000000000068 -1145.94846875470 -0.000000000103 -1145.94846875 12 1.140284947083e+03 -6.974462091157e+03 2.536349960034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.765194 -18.753820 -18.739171 -14.070235 -14.042666 -10.004521 -9.992993 -9.971407 -9.958616 -9.953314 -9.941046 -9.937902 -9.918791 -9.918571 -9.917880 -9.913111 -9.912080 -9.906915 -9.906197 -9.905736 -9.905458 -9.905452 -9.905114 -9.903381 -9.902457 -9.896793 -0.958587 -0.938227 -0.936087 -0.921135 -0.863734 -0.776347 -0.775407 -0.735052 -0.731700 -0.704133 -0.681213 -0.680704 -0.670918 -0.669524 -0.633732 -0.608666 -0.588904 -0.577431 -0.564231 -0.550079 -0.542373 -0.526136 -0.512382 -0.498724 -0.490871 -0.463027 -0.451754 -0.449996 -0.442792 -0.429192 -0.426137 -0.415770 -0.413600 -0.405206 -0.397330 -0.395836 -0.394839 -0.389906 -0.384650 -0.377747 -0.369270 -0.365662 -0.363296 -0.356741 -0.351635 -0.340369 -0.332606 -0.329144 -0.322430 -0.321235 -0.314959 -0.308804 -0.307908 -0.306366 -0.302829 -0.293686 -0.275637 -0.256438 -0.236484 -0.230974 -0.222270 -0.216787 -0.216281 -0.212780 -0.202315 -0.188448 -0.101669 -0.054438 -0.037049 -0.032886 -0.022222 -0.016738 0.024874 0.035640 0.052010 0.074700 0.081504 0.093704 0.094670 0.096183 0.103070 0.109868 0.114571 0.116244 0.118489 0.125633 0.127369 0.128888 0.134483 0.141551 0.145361 0.147883 0.151974 0.155470 0.161026 0.164847 0.172932 0.175952 0.183170 0.185525 0.193081 0.199117 0.205242 0.207198 0.208388 0.216367 0.218582 0.222252 0.223576 0.230585 0.232475 0.250464 0.256471 0.260481 0.266438 0.270919 0.273603 0.280200 0.281696 0.285745 0.295990 0.298861 0.303463 0.310708 0.313889 0.317001 0.321684 0.327759 0.331551 0.335591 0.341052 0.342470 0.348162 0.349993 0.357132 0.360101 0.360573 0.364739 0.368917 0.373437 0.375635 0.382808 0.389630 0.393146 0.397778 0.399349 0.406863 0.411650 0.415053 0.417156 0.421089 0.424542 0.432627 0.436605 0.442298 0.451855 0.465118 0.471552 0.472961 0.477983 0.487515 0.489365 0.496408 0.507929 0.510484 0.521448 0.529391 0.535279 0.542012 0.556738 0.564782 0.566397 0.581823 0.587178 0.594293 0.605381 0.608826 0.620698 0.626672 0.632375 0.635359 0.654251 0.667696 0.673118 0.695153 0.705906 0.712250 0.729234 0.739095 0.756099 0.776042 0.783906 0.799938 0.808767 0.817386 0.826592 0.837407 0.845666 0.848527 0.890482 0.898477 0.907503 0.918382 0.920926 0.922545 0.937119 0.942349 0.947998 0.961813 0.972433 0.978205 0.983266 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0.81399 0.76316 0.55845 0.83244 0.78314 0.95254 0.14226 0.15928 0.14330 1.17438 0.81402 0.75320 0.56546 0.87066 0.80727 0.93302 0.11425 0.18880 0.15542 1.17433 0.81415 0.74653 0.53338 0.87082 0.82862 0.93233 0.11292 0.20477 0.13214 1.17441 0.81414 0.75322 0.53059 0.87124 0.80723 0.92591 0.08509 0.16596 0.11506 1.17442 0.81418 0.75529 0.52783 0.88502 0.81497 0.90011 0.16607 0.20836 -0.03577 0.50929 0.24946 0.51315 0.26235 0.51308 0.26673 0.50908 0.24724 0.50569 0.21552 0.51315 0.26702 0.51318 0.27715 0.50887 0.20386 0.48919 0.17611 0.51763 0.26043 0.51134 0.19691 0.51652 0.25997 0.51625 0.25915 0.51604 0.25676 0.50365 0.18418 0.49143 0.19092 0.51035 0.20391 0.51435 0.25244 0.51554 0.25797 0.51559 0.25833 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 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.481658 -0.304320 -0.245894 -0.090398 -0.402983 0.174242 -0.453909 -0.460200 -0.453099 -0.446228 0.408765 0.143159 -0.398773 -0.409015 -0.024014 -0.254562 -0.216312 0.239005 -0.242968 0.150749 0.220970 -0.322982 -0.376491 -0.349985 -0.242839 -0.210474 0.241243 0.224494 0.220189 0.243675 0.278790 0.219830 0.209666 0.287267 0.334699 0.221948 0.291756 0.223514 0.224593 0.227196 0.312174 0.317656 0.285742 0.233210 0.226490 0.226084 0.00000 4.44871042e-01 1.12000260e+00 1.07668260e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1307 2.8468 2.7367 4.1075 -142.4582 -150.3928 -140.0628 11.7027 11.6803 10.1660 1.8464 -6.0882 4.2418 11.7027 11.6803 10.1660 111.2248 -35.6029 44.9604 -16.6071 98.5230 51.0999 75.6907 16.0205 2.0074 10.0128 -14422.8087 -1952.1935 -1234.9504 -88.6999 -373.5869 -292.5543 8.3419 -479.4201 1.7187 -2728.0070 -2547.6432 -563.5574 79.4922 -244.1903 39.0912 0 -1145.9484688 8.378E-9 3.536E-5 1.3727383,-4.5264119,3.1536736,8.7006617,8.6840511,7.5581666 C01 [X(C21H20N2O3)] 0.444871 1.1200026 1.0766826 @ 0.000006695 -0.000107331 0.000028792 -0.000053669 0.000025087 -0.000048828 -0.000000863 0.000047774 -0.000004303 0.000132071 -0.000092837 0.000073735 -0.000034904 -0.000004568 0.000063555 0.000057058 0.000069613 -0.000006397 -0.000035008 0.000004748 -0.000035353 -0.000048504 -0.000075675 0.000017579 -0.000065005 -0.000040942 0.000009828 -0.000088584 0.000109468 -0.000000799 0.000000203 -0.000025844 0.000010358 0.000005758 0.000046351 -0.000079137 0.000011936 -0.000013647 -0.000002556 0.000000133 0.000027424 -0.000002889 0.000051257 -0.000068229 0.000109509 -0.000005042 0.000000310 -0.000009364 0.000010303 -0.000009335 -0.000004433 -0.000083549 -0.000024282 0.000005491 0.000011885 -0.000004631 0.000007056 -0.000000879 -0.000035220 -0.000064355 0.000035785 0.000030609 -0.000026189 0.000061476 0.000054209 -0.000009079 0.000032642 0.000011158 0.000032560 -0.000003510 0.000004271 -0.000016015 -0.000000688 0.000005141 0.000017906 -0.000020081 -0.000007969 0.000007075 0.000012538 -0.000000577 0.000005714 0.000006093 0.000002239 0.000024857 0.000008023 0.000027339 0.000000608 0.000011892 0.000018985 -0.000004825 0.000008273 0.000010607 -0.000000859 0.000007526 0.000030211 -0.000001981 0.000025925 -0.000002998 0.000010225 0.000012260 -0.000021421 -0.000018234 -0.000039356 0.000059670 -0.000042898 0.000001825 -0.000006344 -0.000010502 -0.000006619 0.000002961 0.000001214 -0.000000174 -0.000006171 -0.000006171 0.000007576 0.000000926 0.000001774 0.000004836 -0.000005083 -0.000002595 -0.000008211 -0.000003515 -0.000016055 -0.000000701 -0.000015479 -0.000024737 -0.000009080 0.000004922 0.000003033 -0.000006429 -0.000010595 -0.000002302 -0.000008855 -0.000007016 0.000003696 -0.000004256 -0.000004314 0.000006292 328.2362999999998 AuxInfo=1/0/N:19,16,17,25,26,13,14,23,24,7,8,9,10,22,11,20,18,21,15,12,6,5,4,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:46OO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s6;s2s4;s11;s11;s3s12;s13;s14;s15;s16s17;s18;s5s20;s5s18;s20;s21;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s16;s17;s19;s22;s5;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000205594 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:19,16,17,25,26,13,14,23,24,7,8,9,10,22,11,20,18,21,15,12,6,5,4,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:46OO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s6;s2s4;s11;s11;s3s12;s13;s14;s15;s16s17;s18;s5s20;s5s18;s20;s21;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s16;s17;s19;s22;s5;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-807.inp" -scrdir="/scratch/" chk=000205594-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 000205594 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000431 0.000077 0.078855 0.025528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.381627e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.8786901079 300 704 300 92 92 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 46 46 46 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 0 328.2362999999998 AuxInfo=1/0/N:19,16,17,25,26,13,14,23,24,7,8,9,10,22,11,20,18,21,15,12,6,5,4,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:46OO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s6;s2s4;s11;s11;s3s12;s13;s14;s15;s16s17;s18;s5s20;s5s18;s20;s21;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s16;s17;s19;s22;s5;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.726745 0.000000 5.956143 3.520924 0.000000 3.629902 2.328879 2.945512 0.000000 9.101502 4.225968 4.656495 5.652955 0.000000 1.483902 4.941026 5.437751 2.968058 8.003648 0.000000 2.480993 3.896663 5.384996 2.500041 7.351415 1.557886 0.000000 2.481289 4.635618 4.257871 2.494436 7.114163 1.557039 2.542089 0.000000 3.077615 2.778261 4.377892 1.483310 6.660593 2.576964 1.543091 2.943594 0.000000 3.091015 3.725233 2.920626 1.481941 6.398718 2.589011 2.958436 1.547453 2.486423 0.000000 2.412177 6.137276 6.717368 4.360288 8.855187 1.533243 2.551486 2.552042 3.929073 3.939237 0.000000 5.009621 1.278909 2.457460 1.384923 4.400026 4.247497 3.567499 3.642420 2.466039 2.571166 5.526209 0.000000 3.755151 6.246548 7.016259 4.811823 8.432488 2.558092 3.123348 3.133717 4.532875 4.547123 1.419459 5.735014 0.000000 2.687702 7.410433 7.861562 5.536951 10.258187 2.569977 3.649693 3.641789 4.981648 4.986016 1.416261 6.789375 2.440802 0.000000 5.983387 2.447566 1.278405 2.526066 3.692486 5.237934 4.883162 4.223635 3.889376 3.039789 6.461381 1.550589 6.589668 7.724572 0.000000 4.867091 7.570789 8.346333 6.221024 9.501767 3.862014 4.438365 4.445696 5.901371 5.913287 2.461139 7.107038 1.411819 2.823638 7.917722 0.000000 4.099462 8.556774 9.069201 6.797704 11.154251 3.868978 4.822653 4.816973 6.252703 6.257302 2.456580 7.982589 2.816844 1.413852 8.885151 2.440865 0.000000 7.248158 2.947292 2.394613 3.757599 2.277620 6.335059 5.873418 5.315365 5.003519 4.346801 7.403238 2.571381 7.285984 8.741534 1.456095 8.522521 9.796590 0.000000 5.010859 8.634484 9.290816 7.095314 10.821289 4.381334 5.150789 5.151335 6.648704 6.656615 2.848157 8.127571 2.449552 2.453873 8.977493 1.414387 1.413061 9.707206 0.000000 8.402274 4.395081 2.994198 5.052064 2.288730 7.507361 7.210003 6.320119 6.384292 5.379088 8.515464 3.966807 8.341410 9.833303 2.598703 9.510918 10.843729 1.463999 10.706313 0.000000 9.457025 4.994781 4.365239 6.051484 1.412174 8.437463 8.001090 7.340446 7.259909 6.536544 9.332489 4.864446 8.979974 10.701253 3.741515 10.061885 11.624630 2.330761 11.342696 1.434561 0.000000 7.809835 2.868638 3.718302 4.317560 1.381936 6.758248 6.046343 5.954323 5.289168 5.181869 7.700674 3.045160 7.402384 9.092418 2.573426 8.564272 10.061419 1.412049 9.834474 2.307205 2.289641 0.000000 8.832100 5.475039 3.123014 5.726955 3.624623 8.070109 7.996757 6.734785 7.157252 5.744154 9.097935 4.832313 9.021493 10.335358 3.301569 10.180866 11.362208 2.651718 11.299388 1.417555 2.457987 3.710878 0.000000 10.742219 6.398010 5.481212 7.402030 2.557229 9.719483 9.358353 8.548467 8.646689 7.777931 10.561245 6.246494 10.152006 11.918215 5.036848 11.166932 12.794417 3.685887 12.457826 2.498666 1.409186 3.667204 2.889867 0.000000 10.181112 6.761352 4.518892 7.119120 4.176941 9.386891 9.340665 8.015202 8.544954 7.102862 10.340939 6.199517 10.175877 11.578132 4.688211 11.262983 12.545098 3.861335 12.407705 2.430269 2.786356 4.661943 1.410824 2.469273 0.000000 11.051235 7.152508 5.517772 7.846036 3.770823 10.130143 9.947053 8.828449 9.201360 8.002475 11.007250 6.796538 10.690007 12.307026 5.398109 11.716465 13.209147 4.262148 12.944655 2.830364 2.404613 4.648038 2.473502 1.411371 1.424485 0.000000 2.656067 4.604064 6.379447 3.447530 8.249706 2.177925 1.105206 3.492227 2.179698 3.942839 2.809483 4.469290 3.481660 3.586453 5.871434 4.607484 4.686291 6.853895 5.120670 8.227596 8.979351 6.936635 9.046875 10.352468 10.399032 10.985351 0.000000 3.430612 3.744408 5.518962 2.804606 6.782401 2.191235 1.105190 2.858023 2.169598 3.397351 2.743556 3.556013 2.768263 4.016683 4.823067 4.039994 4.978368 5.576924 4.996016 6.903250 7.533781 5.550090 7.808536 8.871361 9.092415 9.563344 1.784240 0.000000 3.428543 4.563417 4.338837 2.802252 6.508894 2.187184 2.855647 1.105395 3.385991 2.173518 2.738511 3.640614 2.774769 4.003653 4.104751 4.042697 4.966713 4.943701 4.990619 5.897120 6.777086 5.446181 6.408080 7.949201 7.617742 8.304799 3.867426 2.729978 0.000000 2.658733 5.648475 4.715199 3.440983 7.887453 2.178449 3.493425 1.105556 3.928132 2.179465 2.811464 4.570664 3.497734 3.574201 4.926186 4.619637 4.677394 6.029983 5.122126 6.872332 7.962147 6.799241 7.089061 9.083956 8.309468 9.218571 4.318482 3.871151 1.783428 0.000000 4.086842 2.248796 4.743501 2.098598 6.345357 3.533223 2.193236 3.928633 1.101496 3.410223 4.732556 2.484583 5.152331 5.811036 4.029784 6.467946 7.004060 4.941758 7.293985 6.388493 7.109136 4.978675 7.316025 8.517190 8.676353 9.203404 2.565091 2.470008 4.186364 4.962876 0.000000 2.819643 3.507436 4.700962 2.116244 7.505085 2.893120 2.197172 3.375603 1.111786 2.775907 4.317232 3.154610 5.185488 5.127975 4.453682 6.523727 6.478264 5.704413 7.085573 7.035376 8.015469 6.127603 7.678991 9.388378 9.087214 9.849143 2.493880 3.096263 4.080494 4.169378 1.786462 0.000000 2.840922 4.329289 3.307065 2.115898 7.260252 2.909834 3.395266 2.201844 2.779222 1.112104 4.332183 3.240042 5.203053 5.137968 3.694583 6.539574 6.488279 5.107088 7.098347 6.088902 7.331724 6.028777 6.311017 8.552535 7.673955 8.680216 4.190507 4.095465 3.100105 2.494186 3.756411 2.605534 0.000000 4.083970 3.970570 2.171750 2.124244 5.917999 3.538109 3.950541 2.191704 3.427040 1.097080 4.734593 2.700622 5.169034 5.797833 2.558762 6.479632 6.991910 3.795973 7.292638 4.608530 5.847360 4.830879 4.804247 7.000909 6.129975 7.098343 4.982202 4.212403 2.481560 2.544152 4.214544 3.761683 1.763081 0.000000 0.989987 5.309570 5.372174 3.193556 8.810054 2.032910 2.686074 2.619278 2.739813 2.689587 3.282397 4.557311 4.536219 3.675302 5.494316 5.740320 5.087272 6.842681 5.973745 7.990681 9.112190 7.495545 8.371825 10.403019 9.744740 10.667765 2.963399 3.716424 3.664078 2.862141 3.767486 2.224965 2.165618 3.686976 0.000000 4.182007 5.491306 6.392226 4.316194 7.398203 2.767676 2.983136 3.001753 4.216133 4.234746 2.189443 5.033848 1.097325 3.441416 5.835533 2.166632 3.914035 6.389111 3.435795 7.437794 7.989030 6.412270 8.201684 9.156814 9.329384 9.759669 3.562877 2.315539 2.335974 3.589190 4.715191 5.050462 5.070523 4.747521 4.794619 0.000000 2.250512 7.618699 7.925551 5.626459 10.724150 2.755035 3.876541 3.862992 5.007722 5.008319 2.163137 6.961455 3.425245 1.092475 7.908822 3.916037 2.186840 9.049964 3.448496 10.154162 11.119113 9.502606 10.584835 12.357592 11.866145 12.684677 3.717207 4.498088 4.481056 3.694998 5.895921 4.913202 4.919519 5.872972 3.189262 4.338412 0.000000 5.859897 7.901175 8.768215 6.784445 9.414080 4.732283 5.139686 5.150413 6.552083 6.565505 3.450391 7.510616 2.174945 3.919562 8.248297 1.095946 3.436528 8.678941 2.180676 9.601102 10.011174 8.595576 10.322718 11.049385 11.321884 11.656928 5.359792 4.542494 4.550017 5.377080 7.012465 7.286359 7.303144 7.031395 6.689062 2.485981 5.011929 0.000000 4.700700 9.526762 9.966023 7.708033 12.223664 4.743523 5.723927 5.715184 7.109716 7.111884 3.445415 8.941578 3.912943 2.175010 9.848826 3.436050 1.096114 10.812102 2.178269 11.853582 12.672286 11.115381 12.324709 13.839984 13.511561 14.218132 5.480899 5.975764 5.961220 5.466541 7.877141 7.215008 7.222672 7.857996 5.671903 5.010149 2.517280 4.345508 0.000000 6.070584 9.647405 10.319614 8.168364 11.675319 5.477206 6.209401 6.209935 7.719910 7.727351 3.944035 9.167773 3.443387 3.447873 9.993339 2.182370 2.182718 10.664147 1.095878 11.625618 12.205566 10.744311 12.218016 13.278699 13.280379 13.774875 6.131528 5.999285 5.993944 6.132856 8.329371 8.165376 8.177680 8.327285 7.042146 4.338916 4.357514 2.515592 2.514651 0.000000 7.513676 2.315265 4.244005 4.106436 2.172016 6.437437 5.519112 5.871240 4.805582 5.194130 7.346897 2.878522 7.032584 8.737591 2.984849 8.186225 9.690648 2.250582 9.454371 3.370027 3.323162 1.087129 4.754069 4.656905 5.746255 5.709985 6.306625 4.962018 5.382178 6.824698 4.323718 5.698715 6.043742 5.070398 7.243322 6.045204 9.164471 8.219295 10.745131 10.360289 0.000000 9.815063 4.804640 5.648580 6.412745 1.018900 8.661021 7.911773 7.869114 7.292992 7.242625 9.429446 5.163035 8.904796 10.843681 4.629570 9.900719 11.675759 3.256809 11.256172 3.272263 2.164289 2.135247 4.552049 2.913566 4.930639 4.278789 8.749331 7.253020 7.206610 8.682670 6.874722 8.181289 8.132211 6.828973 9.568924 7.839096 11.363924 9.724733 12.758450 12.065195 2.554550 0.000000 8.256741 5.485814 2.529481 5.364148 4.466138 7.638680 7.700694 6.262219 6.826055 5.188086 8.731094 4.659652 8.805855 9.891499 3.120229 10.003027 10.971654 2.977630 11.029223 2.177619 3.450908 4.265408 1.092645 3.982462 2.192430 3.470922 8.748718 7.652862 6.086758 6.512574 7.112187 7.224450 5.616142 4.196517 7.743489 8.083792 10.049371 10.250238 11.885683 11.976733 5.218373 5.445626 0.000000 11.575290 7.034561 6.489636 8.217502 2.901602 10.488573 10.047676 9.380488 9.386027 8.678766 11.263822 7.025125 10.756922 12.642455 5.936321 11.709835 13.463141 4.522406 13.041344 3.495948 2.195782 4.208637 3.985362 1.095500 3.465955 2.187800 11.009089 9.478503 8.717106 9.957797 9.173936 10.178852 9.495977 7.952130 11.273477 9.724129 13.136237 11.507312 14.526638 13.821324 5.072756 2.869625 5.077953 0.000000 10.675349 7.638331 5.041534 7.794799 5.271412 9.971064 10.050092 8.539436 9.251865 7.620045 10.927530 6.980359 10.825064 12.102787 5.436321 11.898319 13.072414 4.796000 12.984939 3.425310 3.881695 5.705320 2.170589 3.450182 1.095545 2.178333 11.118339 9.871270 8.206697 8.712038 9.464363 9.717065 8.094865 6.591449 10.215448 10.036821 12.342493 11.991039 14.000587 13.851540 6.783419 6.021521 2.524933 4.356963 0.000000 12.094068 8.236363 6.554688 8.931610 4.702323 11.170149 11.019461 9.842210 10.293188 9.046092 12.010713 7.891857 11.657586 13.300266 6.486416 12.638820 14.168943 5.355848 13.869536 3.925654 3.403823 5.682976 3.456038 2.170501 2.183084 1.095509 12.062704 10.619114 9.298586 10.186640 10.296930 10.938220 9.711820 8.115269 11.717850 10.726412 13.691769 12.537313 15.173859 14.669787 6.726836 5.071245 4.365998 2.514370 2.495864 0.000000 C21H20N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:19,16,17,25,26,13,14,23,24,7,8,9,10,22,11,20,18,21,15,12,6,5,4,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:46OO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s6;s2s4;s11;s11;s3s12;s13;s14;s15;s16s17;s18;s5s20;s5s18;s20;s21;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s16;s17;s19;s22;s5;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4475023 0.0807485 0.0776046 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 15357 LenP2D= 47413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.26D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 281 281 281 281 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1145.48697833799 -1145.61456883790 -0.127590499910 -1145.72744240122 -0.112873563323 -1145.06992802965 0.657514371574 -1145.89696100753 -0.827032977883 -1145.94229287202 -0.045331864483 -1145.94719458856 -0.004901716539 -1145.94834770827 -0.001153119713 -1145.94843783648 -0.000090128207 -1145.94845521117 -0.000017374692 -1145.94839574872 0.000059462454 -1145.94840590442 -0.000010155709 -1145.94840005957 0.000005844850 -1145.94840654990 -0.000006490329 -1145.94840686887 -0.000000318962 -1145.94840687469 -0.000000005824 -1145.94840687487 -0.000000000182 -1145.94840687508 -0.000000000204 -1145.94840687509 -0.000000000015 -1145.94840688 19 1.140285313726e+03 -6.974462985149e+03 2.536350574441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 660000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 6.32D+02 1.17D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.52D+02 2.94D+00. 138 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.10D+00 8.51D-02. 138 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 6.06D-04 1.81D-03. 102 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.02D-07 2.26D-05. 9 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 8.23D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 2.53D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 666 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.552 33.432 202.751 2.197 19.918 213.041 550.656 99.136 388.372 44.657 91.652 505.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6836.900S 2017-11-15T20:00:43.000+01:00 -18.76518 -18.75381 -18.73917 -14.07023 -14.04264 -10.00451 -9.99298 -9.97140 -9.95861 -9.95331 -9.94104 -9.93789 -9.91879 -9.91855 -9.91787 -9.91311 -9.91208 -9.90692 -9.90620 -9.90573 -9.90546 -9.90545 -9.90511 -9.90338 -9.90246 -9.89680 -0.95858 -0.93822 -0.93608 -0.92113 -0.86373 -0.77635 -0.77540 -0.73505 -0.73170 -0.70412 -0.68121 -0.68070 -0.67092 -0.66952 -0.63373 -0.60866 -0.58890 -0.57743 -0.56423 -0.55008 -0.54237 -0.52613 -0.51238 -0.49872 -0.49087 -0.46303 -0.45175 -0.44999 -0.44278 -0.42919 -0.42613 -0.41576 -0.41360 -0.40520 -0.39733 -0.39583 -0.39484 -0.38990 -0.38465 -0.37774 -0.36927 -0.36566 -0.36329 -0.35673 -0.35163 -0.34036 -0.33260 -0.32914 -0.32243 -0.32123 -0.31495 -0.30880 -0.30791 -0.30636 -0.30282 -0.29369 -0.27563 -0.25643 -0.23648 -0.23096 -0.22228 -0.21678 -0.21628 -0.21277 -0.20231 -0.18844 -0.10167 -0.05443 -0.03705 -0.03289 -0.02221 -0.01673 0.02488 0.03564 0.05201 0.07470 0.08152 0.09371 0.09467 0.09618 0.10308 0.10989 0.11458 0.11627 0.11850 0.12566 0.12738 0.12889 0.13448 0.14156 0.14537 0.14790 0.15199 0.15548 0.16103 0.16486 0.17294 0.17595 0.18318 0.18553 0.19309 0.19912 0.20528 0.20724 0.20840 0.21637 0.21859 0.22227 0.22359 0.23058 0.23250 0.25048 0.25649 0.26054 0.26646 0.27093 0.27362 0.28022 0.28171 0.28578 0.29603 0.29891 0.30350 0.31072 0.31389 0.31703 0.32169 0.32781 0.33157 0.33560 0.34106 0.34247 0.34818 0.35003 0.35714 0.36010 0.36057 0.36474 0.36895 0.37342 0.37565 0.38281 0.38964 0.39318 0.39779 0.39935 0.40686 0.41167 0.41507 0.41718 0.42109 0.42454 0.43263 0.43662 0.44233 0.45187 0.46512 0.47157 0.47300 0.47800 0.48756 0.48939 0.49644 0.50793 0.51049 0.52146 0.52943 0.53528 0.54202 0.55676 0.56482 0.56639 0.58183 0.58720 0.59428 0.60538 0.60881 0.62070 0.62665 0.63236 0.63538 0.65427 0.66759 0.67309 0.69516 0.70589 0.71226 0.72923 0.73912 0.75612 0.77607 0.78390 0.79996 0.80876 0.81740 0.82660 0.83741 0.84566 0.84852 0.89050 0.89847 0.90751 0.91838 0.92092 0.92257 0.93712 0.94235 0.94802 0.96185 0.97243 0.97821 0.98328 1.00254 1.00452 1.01873 1.03052 1.04975 1.05652 1.06442 1.07936 1.09256 1.11309 1.11982 1.13877 1.14535 1.14888 1.16734 1.17041 1.18636 1.21372 1.21597 1.22402 1.23419 1.26010 1.28212 1.28792 1.30773 1.31966 1.35972 1.38775 1.43944 1.45972 1.46872 1.48308 1.50195 1.68579 1.71314 1.78557 22.26835 22.33263 22.48022 22.50806 22.53470 22.56118 22.56233 22.56670 22.57327 22.57606 22.59628 22.62673 22.65757 22.66288 22.67380 22.67633 22.68727 22.69661 22.74078 22.78406 22.78861 31.47444 31.50034 41.55124 41.55936 41.56661 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 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.481680 -0.304356 -0.245955 -0.090575 -0.403048 0.173859 -0.453598 -0.459865 -0.453052 -0.446006 0.408929 0.143379 -0.398907 -0.409165 -0.024073 -0.254533 -0.216322 0.238927 -0.242958 0.150892 0.221101 -0.322977 -0.376691 -0.349927 -0.242862 -0.210505 0.241187 0.224413 0.220136 0.243664 0.278777 0.219796 0.209597 0.287227 0.334701 0.221937 0.291835 0.223505 0.224601 0.227204 0.312182 0.317666 0.285760 0.233178 0.226495 0.226108 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 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.146979 -0.304356 -0.245955 -0.090575 -0.085382 0.173859 0.012002 0.003935 0.045521 0.050817 0.408929 0.143379 -0.176969 -0.117330 -0.024073 -0.031028 0.008279 0.238927 -0.015753 0.150892 0.221101 -0.010795 -0.090931 -0.116749 -0.016368 0.015603 0.00000 6.01581717e-01 1.25795564e+00 8.17382345e-01 3.50552341e+02 3.34323721e+01 2.02750744e+02 2.19670424e+00 1.99180107e+01 2.13041231e+02 -10.6138 0.0006 0.0009 0.0009 2.4091 6.3317 12.5019 21.6796 25.3488 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6752 21.3459 25.2842 37.5655 55.4994 98.4841 110.7761 118.1321 120.9233 146.9680 158.5398 179.8044 218.2336 225.8286 251.7501 262.2115 268.6476 291.7561 336.6603 352.7316 367.2877 385.8400 404.0661 408.2763 423.4163 425.1803 458.0128 470.2628 484.3203 514.0484 537.5213 543.2647 574.3091 590.5601 614.7513 617.7461 626.7454 638.0292 655.1990 683.4117 696.4858 706.4177 748.3657 759.3554 763.7913 765.8220 778.5219 785.7380 801.2203 855.7583 860.9086 867.5291 869.2599 875.6277 904.8403 920.5413 940.1557 948.2369 963.7175 978.9156 989.4301 989.7807 990.4955 1000.9854 1001.7865 1010.7159 1030.8722 1043.2227 1075.8933 1086.3119 1109.2921 1120.8339 1129.8793 1143.2785 1148.3901 1162.5717 1166.9150 1172.1275 1191.3018 1201.3143 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