Gaussian 09 GINC-KIMIK2033 CBGUSER 000244905 EM64L-G09RevD.01 23-Jan-2018 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 315.1119999999998 0 1 AuxInfo=1/0/N:20,10,8,9,6,7,16,17,21,22,18,19,15,11,13,12,5,14,1,2,3,4/E:(3,4)(5,6)(9,10)(11,12)(19,20)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,18.3,21.2/rA:48ClClN2NCCCCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s12;s4;s13s14;s12;s14s16;s4;s4;s13;s1s18;s2s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s18;s18;s19;s19;s17;s20;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23539.inp" -scrdir="/scratch/" chk=000244905.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 000244905 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 21 22 5 11 14 18 19 6 7 23 8 24 25 9 26 27 10 28 29 10 30 31 32 33 12 34 13 16 15 20 15 17 35 17 36 41 21 37 38 22 39 40 42 43 44 45 46 47 48 1.7917 1.7875 1.4771 1.2922 1.4192 1.4872 1.4824 1.5464 1.5467 1.1287 1.5333 1.1077 1.1065 1.532 1.1065 1.1083 1.5335 1.1121 1.1061 1.5341 1.1062 1.1071 1.1055 1.1071 1.4779 1.1085 1.4121 1.4056 1.399 1.4964 1.4119 1.4139 1.0872 1.3905 1.0952 1.0869 1.5328 1.1134 1.1162 1.5331 1.1149 1.1181 1.0983 1.0999 1.0996 1.1056 1.1071 1.1049 1.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 14 14 18 3 3 3 6 6 7 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 3 3 12 11 11 13 12 12 15 4 4 15 13 13 14 12 12 17 14 14 16 4 4 4 21 21 37 4 4 4 22 22 39 13 13 13 42 42 43 1 1 1 18 18 45 2 2 2 19 19 47 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 18 19 19 6 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 12 34 34 13 16 16 15 20 20 15 17 17 14 35 35 17 36 36 16 41 41 21 37 38 37 38 38 22 39 40 39 40 40 42 43 44 43 44 44 18 45 46 45 46 46 19 47 48 47 48 48 123.0192 119.5265 119.4663 114.7274 116.1738 110.0001 103.4158 111.5818 107.2325 107.7679 113.992 108.1858 109.5118 109.1627 109.8678 105.7829 112.8475 108.5567 109.3836 109.7915 109.9208 106.1089 111.7932 109.5559 109.6734 109.5917 110.0134 106.0485 111.2171 109.7307 109.7479 110.0239 110.0517 105.9331 110.964 110.0519 109.7981 110.1102 109.7692 106.0287 119.8638 125.4229 114.7093 121.1498 120.0599 118.7903 120.0688 121.0557 118.8733 120.5635 120.2691 119.0427 120.7529 118.7949 120.4521 121.5572 118.934 119.5082 119.7809 121.0338 119.1796 107.8271 111.1329 111.8385 110.0688 110.3429 105.6465 112.6305 108.8282 108.8646 110.534 110.1307 105.5938 112.7761 111.3498 111.2763 106.744 106.7678 107.6267 107.9254 108.1684 108.2092 112.2092 112.1999 107.9857 108.0158 107.9685 108.0916 112.5997 112.0452 107.9551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 18 18 19 19 14 14 14 19 19 19 14 14 14 18 18 18 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 3 3 34 34 11 11 16 16 11 11 13 13 12 12 20 20 12 12 12 15 15 15 4 4 17 17 4 4 15 15 12 12 36 36 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 3 3 3 3 3 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 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 5 5 11 11 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 20 20 20 20 20 20 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 7 23 12 34 15 17 15 17 21 37 38 21 37 38 22 39 40 22 39 40 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 13 16 13 16 15 20 15 20 17 36 17 36 14 35 14 35 42 43 44 42 43 44 13 35 13 35 16 41 16 41 14 41 14 41 1 45 46 1 45 46 1 45 46 2 47 48 2 47 48 2 47 48 37.8239 -90.1317 154.9913 179.8879 -0.8712 14.7699 -169.3278 165.4812 -18.6165 -96.4252 142.8612 25.0601 111.5394 -9.1743 -126.9753 -71.8961 165.171 50.5483 80.1574 -42.7754 -157.3982 -79.1174 159.2554 44.4117 48.0573 -73.5699 171.5864 165.8507 44.2235 -70.6202 80.6302 -157.4307 -42.0662 -49.8185 72.1206 -172.5149 -167.2895 -45.3504 70.0142 -51.3104 70.3753 -173.6126 69.775 -168.5393 -52.5272 -174.6466 -52.9609 63.0513 55.1181 177.0868 -66.8975 -66.1228 55.8459 171.8616 177.5139 -60.5174 55.4982 55.2869 177.4143 -66.2394 -66.3783 55.7492 172.0955 177.3942 -60.4783 55.868 -57.3596 -179.4531 64.1836 -179.1578 58.7487 -57.6146 64.4796 -57.6139 -173.9772 -153.8063 26.198 26.8747 -153.1211 -179.3365 1.2037 0.6593 -178.8005 179.2474 -1.0277 -0.7484 178.9765 0.0561 179.9857 179.5276 -0.5427 175.2253 55.2516 -64.8225 -4.2408 -124.2145 115.7114 175.2573 -4.6712 -0.6947 179.3768 -175.3535 3.7725 0.6108 179.7368 0.1109 -179.0313 -179.6124 1.2454 178.8714 -62.0472 59.7452 -59.7506 59.3309 -178.8768 56.4611 175.5425 -62.6651 -178.7956 -59.668 62.2572 -56.8222 62.3054 -175.7695 59.475 178.6026 -59.4722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 288 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 48 48 48 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= 18528 NPrTT= 90638 LenC2= 14953 LenP2D= 45508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.62D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00331 0.00340 0.00468 0.00492 0.00580 0.00743 0.00789 0.00815 0.00954 0.01152 0.01540 0.01722 0.01818 0.01899 0.01944 0.01986 0.02000 0.02033 0.02099 0.02126 0.02238 0.02504 0.02625 0.03709 0.03878 0.03984 0.04110 0.04349 0.04477 0.04568 0.04692 0.04803 0.04856 0.05206 0.05392 0.05434 0.05460 0.05495 0.05612 0.05726 0.05733 0.05957 0.06266 0.07121 0.07217 0.07362 0.08001 0.08060 0.08093 0.08170 0.08206 0.08390 0.09049 0.09076 0.09254 0.11930 0.12114 0.12736 0.12799 0.14321 0.15522 0.15778 0.15936 0.15990 0.15998 0.16003 0.16012 0.16028 0.16069 0.16091 0.16128 0.16191 0.17877 0.19988 0.21216 0.21784 0.22089 0.22191 0.22289 0.22392 0.23326 0.24041 0.24664 0.24962 0.25012 0.25114 0.26353 0.26926 0.27069 0.27199 0.27853 0.28304 0.28759 0.28877 0.29096 0.29282 0.29404 0.29941 0.30778 0.31983 0.32191 0.32281 0.32456 0.32624 0.32722 0.32784 0.32839 0.32883 0.32904 0.32930 0.32965 0.32991 0.32998 0.33024 0.33045 0.33069 0.33077 0.33139 0.33352 0.33681 0.33769 0.33810 0.33961 0.34215 0.34454 0.35144 0.35224 0.35315 0.40622 0.41185 0.41565 0.43822 0.44052 0.45025 0.45589 0.47773 0.70691 RFO step: Lambda=-9.56701713D-08. 1 2 0.00063427 0.00000019 0.00000018 0.00000015 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 A86 A87 A88 A89 A90 A91 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 3.57547 3.57419 2.81409 2.47034 2.67096 2.78271 2.78405 2.93920 2.93780 2.10093 2.92921 2.09544 2.09512 2.92060 2.09611 2.08878 2.92593 2.09374 2.09323 2.92454 2.09236 2.09491 2.09277 2.09822 2.79178 2.09327 2.70314 2.68653 2.66891 2.87778 2.69752 2.70305 2.06853 2.64623 2.06951 2.06723 2.91177 2.08721 2.08662 2.91165 2.08718 2.08624 2.08463 2.09026 2.09038 2.07904 2.07730 2.07919 2.07720 2.13294 2.12086 2.11861 2.04371 2.05953 1.88171 1.82634 1.92395 1.89278 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2.87781 2.69753 2.70308 2.06857 2.64628 2.06951 2.06727 2.91166 2.08715 2.08666 2.91158 2.08715 2.08623 2.08469 2.09030 2.09044 2.07903 2.07729 2.07920 2.07720 2.13281 2.12084 2.11855 2.04379 2.05927 1.88176 1.82634 1.92409 1.89280 1.86914 1.97075 1.87294 1.93609 1.89915 1.92986 1.84973 1.95336 1.89628 1.89095 1.91218 1.92934 1.87992 1.94411 1.92055 1.91322 1.89769 1.92418 1.86228 1.94088 1.91797 1.90073 1.92441 1.91220 1.86599 1.93779 1.92053 1.90692 1.92696 1.90574 1.86429 2.12573 2.13816 2.01928 2.12551 2.09417 2.06350 2.08401 2.12898 2.07019 2.11645 2.11594 2.05080 2.13592 2.04981 2.09744 2.13266 2.04629 2.10422 2.09946 2.11206 2.07165 1.93476 1.90663 1.93648 1.90390 1.91937 1.86095 1.93597 1.90569 1.93625 1.90380 1.91931 1.86103 1.93447 1.95082 1.95170 1.87669 1.87658 1.86976 1.90817 1.84679 1.84914 1.96024 1.96336 1.92891 1.90723 1.84697 1.84969 1.96015 1.96350 1.92908 -0.24523 -2.43764 1.85988 -3.10868 0.02655 0.05461 -3.08722 -3.09093 0.05042 -1.48150 2.70315 0.65645 1.66388 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Force|Maximum Displacement|RMS Displacement| 0.000089 0.000014 0.002788 0.000634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.312937e-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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 21 22 5 11 14 18 19 6 7 23 8 24 25 9 26 27 10 28 29 10 30 31 32 33 12 34 13 16 15 20 15 17 35 17 36 41 21 37 38 22 39 40 42 43 44 45 46 47 48 1.8921 1.8914 1.4892 1.3072 1.4134 1.4725 1.4733 1.5554 1.5546 1.1118 1.5501 1.1089 1.1087 1.5455 1.1092 1.1053 1.5483 1.108 1.1077 1.5476 1.1072 1.1086 1.1074 1.1103 1.4773 1.1077 1.4304 1.4217 1.4123 1.5229 1.4275 1.4304 1.0946 1.4003 1.0951 1.0939 1.5408 1.1045 1.1042 1.5408 1.1045 1.104 1.1031 1.1061 1.1062 1.1002 1.0993 1.1003 1.0992 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 14 14 18 3 3 3 6 6 7 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 3 3 12 11 11 13 12 12 15 4 4 15 13 13 14 12 12 17 14 14 16 4 4 4 21 21 37 4 4 4 22 22 39 13 13 13 42 42 43 1 1 1 18 18 45 2 2 2 19 19 47 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 18 19 19 6 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 12 34 34 13 16 16 15 20 20 15 17 17 14 35 35 17 36 36 16 41 41 21 37 38 37 38 38 22 39 40 39 40 40 42 43 44 43 44 44 18 45 46 45 46 46 19 47 48 47 48 48 122.2086 121.5164 121.3875 117.0957 118.0022 107.8139 104.6414 110.2345 108.4483 107.0903 112.9178 107.3123 110.9285 108.8078 110.5758 105.9831 111.9152 108.6547 108.3333 109.5606 110.5472 107.7158 111.3917 110.0417 109.6163 108.7246 110.249 106.7026 111.2011 109.8844 108.91 110.2653 109.5562 106.9175 111.0236 110.0344 109.2601 110.41 109.1919 106.8179 121.7961 122.5073 115.6954 121.7826 119.9869 118.2304 119.4033 121.982 118.6143 121.2614 121.2401 117.4985 122.3825 117.4456 120.1717 122.1935 117.2408 120.5648 120.2908 121.0146 118.6938 110.8489 109.2522 110.9518 109.0793 109.9702 106.6275 110.9214 109.1909 110.9366 109.0713 109.9745 106.6318 110.8363 111.7694 111.8202 107.5309 107.5227 107.1319 109.3301 105.8142 105.9483 112.3067 112.4977 110.5182 109.2815 105.8241 105.9767 112.3019 112.4975 110.5347 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 18 18 19 19 14 14 14 19 19 19 14 14 14 18 18 18 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 3 3 34 34 11 11 16 16 11 11 13 13 12 12 20 20 12 12 12 15 15 15 4 4 17 17 4 4 15 15 12 12 36 36 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 3 3 3 3 3 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 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 5 5 11 11 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 20 20 20 20 20 20 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 7 23 12 34 15 17 15 17 21 37 38 21 37 38 22 39 40 22 39 40 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 13 16 13 16 15 20 15 20 17 36 17 36 14 35 14 35 42 43 44 42 43 44 13 35 13 35 16 41 16 41 14 41 14 41 1 45 46 1 45 46 1 45 46 2 47 48 2 47 48 2 47 -14.0734 -139.6872 106.5478 -178.095 1.504 3.1655 -176.8485 -177.0655 2.9204 -84.8714 154.896 37.6192 95.3502 -24.8825 -142.1593 -84.5218 155.2497 38.0141 95.2569 -24.9715 -142.2071 -71.3289 168.7759 53.4355 53.0937 -66.8015 177.858 170.0391 50.1439 -65.1966 75.7283 -163.1599 -46.4027 -54.3649 66.7469 -176.4959 -172.1512 -51.0393 65.7179 -53.748 66.9089 -176.0394 65.2839 -174.0591 -57.0074 -178.7042 -58.0473 59.0044 56.7112 179.0797 -64.1124 -63.8752 58.4933 175.3011 177.5666 -60.0649 56.7429 54.5256 177.0608 -65.9618 -66.9013 55.634 172.6114 176.4513 -61.0135 55.9639 -56.2432 -178.5607 64.2846 -178.3912 59.2913 -57.8634 64.1997 -58.1178 -175.2725 -178.1387 1.7638 2.2366 -177.8609 -179.9553 -0.1985 0.1405 179.8973 -179.7655 -0.0936 0.1404 179.8124 -0.3349 179.4785 179.9001 -0.2865 179.8051 59.8688 -60.2348 -0.4362 -120.3726 119.5238 -179.7736 0.4179 0.2399 -179.5685 -179.9412 0.3816 0.0453 -179.6319 -0.2353 179.4493 -179.8965 -0.2119 178.8709 -63.995 61.4544 -60.7936 56.3406 -178.21 55.8115 172.9456 -61.605 179.7654 -63.1222 62.3453 -59.935 57.1774 -177.3551 56.673 173.7854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.1119999999998 AuxInfo=1/0/N:20,10,8,9,6,7,16,17,21,22,18,19,15,11,13,12,5,14,1,2,3,4/E:(3,4)(5,6)(9,10)(11,12)(19,20)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,18.3,21.2/rA:48ClClN2NCCCCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s12;s4;s13s14;s12;s14s16;s4;s4;s13;s1s18;s2s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s18;s18;s19;s19;s17;s20;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.104572 0.000000 9.503924 8.459024 0.000000 4.023106 4.058132 6.464080 0.000000 10.852459 9.854698 1.477068 7.932226 0.000000 11.217385 10.926736 2.566742 8.610056 1.546409 0.000000 11.364342 10.414283 2.477229 8.608423 1.546676 2.557955 0.000000 10.899246 11.494139 3.313388 8.779697 2.582739 1.533282 2.972955 0.000000 10.997075 10.965705 3.207265 8.725815 2.564981 2.964296 1.531961 2.527488 0.000000 11.471194 11.991533 3.869243 9.432728 2.994815 2.539363 2.530068 1.533481 1.534052 0.000000 8.429626 8.277361 1.292187 5.722496 2.435487 2.987155 3.261709 3.221969 3.428662 3.917039 0.000000 7.110847 6.982863 2.399096 4.245404 3.791663 4.423112 4.542822 4.621017 4.684056 5.290472 1.477870 0.000000 5.952820 7.046248 3.644054 3.739530 4.922248 5.395574 5.456990 5.231645 5.241691 5.792200 2.517380 1.412115 0.000000 4.874841 4.792811 5.068925 1.419241 6.530896 7.212508 7.212349 7.387926 7.335639 8.033918 4.306231 2.828535 2.443545 0.000000 4.710726 6.070035 4.807406 2.458793 6.179282 6.718718 6.728533 6.617681 6.574614 7.184832 3.795840 2.435373 1.399029 1.411923 0.000000 7.207094 5.893706 2.876123 3.722876 4.335323 5.140633 5.223386 5.665223 5.691996 6.388958 2.498187 1.405618 2.425221 2.426023 2.790151 0.000000 6.237959 4.692676 4.253274 2.456911 5.719178 6.512195 6.537909 6.964243 6.938630 7.673207 3.785280 2.440275 2.813944 1.413921 2.435364 1.390477 0.000000 2.692572 4.774139 7.477154 1.487160 8.915749 9.537881 9.453417 9.501290 9.364413 10.055991 6.601796 5.154720 4.287227 2.511224 2.889220 4.935296 3.805107 0.000000 4.955864 2.690857 7.114355 1.482381 8.585917 9.392279 9.294837 9.754629 9.610855 10.411215 6.591374 5.152391 4.944964 2.506295 3.794465 4.278638 2.890657 2.500684 0.000000 6.301719 8.400076 4.168261 4.950729 5.143399 5.370944 5.438902 4.785427 4.810563 5.178208 2.948711 2.532488 1.496411 3.802004 2.493661 3.808400 4.310067 5.163965 6.268688 0.000000 1.791689 5.923040 8.128758 2.440628 9.521675 9.922635 10.181371 9.791641 9.998734 10.487072 7.125290 5.740045 4.777250 3.333314 3.466813 5.647473 4.610681 1.532755 3.467424 5.466476 0.000000 5.774527 1.787495 7.246088 2.509360 8.690257 9.700653 9.200580 10.100541 9.576528 10.566831 6.886845 5.518950 5.394065 3.180874 4.358854 4.627452 3.379279 3.230064 1.533118 6.688193 4.549235 0.000000 11.532417 9.884680 2.056519 8.350068 1.128687 2.167827 2.175222 3.510575 3.505534 3.935960 3.240981 4.422938 5.691929 6.993900 6.846593 4.644813 5.998768 9.453814 8.833918 6.104850 10.106657 8.891807 0.000000 12.322035 11.804631 3.456031 9.654937 2.165100 1.107715 2.894229 2.166337 3.440179 2.859079 4.055243 5.485484 6.495048 8.261717 7.812457 6.108635 7.489400 10.617903 10.378550 6.454960 11.012313 10.651283 2.366630 0.000000 10.888881 10.646897 2.731635 8.252882 2.181426 1.106462 3.506926 2.174474 3.947352 3.493477 2.987379 4.253246 5.266355 6.902066 6.505637 4.839278 6.161180 9.243667 9.009611 5.396229 9.516225 9.465717 2.562754 1.765793 0.000000 12.467715 11.302148 3.390438 9.659703 2.169302 2.886378 1.106512 3.414672 2.172375 2.825632 4.280308 5.594265 6.550062 8.267233 7.822951 6.193444 7.522946 10.538939 10.292141 6.510012 11.269003 10.166846 2.388113 2.786790 3.896889 0.000000 11.156567 9.742467 2.592277 8.258910 2.181342 3.508374 1.108261 3.970417 2.175342 3.490421 3.448614 4.471366 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0.000000 12.505852 11.670983 4.601229 9.732680 4.022279 3.518593 3.515304 2.190582 2.194740 1.107448 4.933273 6.003432 6.734309 8.446156 7.911489 6.673935 7.856930 10.518433 10.522350 6.624761 11.337258 10.345123 5.029002 3.843393 4.365279 3.835149 4.361407 2.482940 2.540816 2.534759 2.517076 0.000000 13.321063 12.469328 4.511450 10.503627 3.418806 2.845961 2.823656 2.182735 2.181202 1.110328 5.122501 6.440193 7.338873 9.142421 8.626113 7.098738 8.419203 11.384189 11.252430 7.225247 12.049429 11.227121 4.165416 2.669340 3.852138 2.642729 3.835711 3.087936 2.497980 2.508351 3.096679 1.780677 0.000000 8.638746 9.402809 2.119507 6.346550 2.716031 2.582040 4.016620 2.965199 4.244708 4.192125 1.107711 2.197427 2.720119 4.954474 4.125432 3.476814 4.664430 7.048063 7.382896 2.581615 7.390219 7.867367 3.304171 3.632898 2.112960 4.801768 4.505396 2.412759 3.575876 5.339687 3.896530 4.786319 4.961085 0.000000 3.954989 6.790985 5.841229 2.723724 7.136320 7.363037 8.163651 7.382848 8.143642 8.378622 4.686583 3.431830 2.148943 2.192372 1.094621 3.890715 3.444716 2.574846 4.191779 2.671280 2.915731 4.981565 7.593144 8.428711 6.843218 9.164573 8.203947 6.417903 7.882243 9.057021 7.289689 8.583098 9.368101 4.796733 0.000000 8.335266 6.310809 2.510413 4.646537 3.910307 5.110082 4.380393 5.546635 4.841721 5.874884 2.678837 2.155390 3.427577 3.452453 3.891270 1.095138 2.172530 5.954971 4.973550 4.734247 6.597556 5.244964 4.206074 6.005428 5.236140 5.386826 3.888010 5.014267 6.561080 5.519851 4.137155 6.436822 6.701528 3.772134 4.985399 0.000000 2.974911 4.582636 8.498534 2.112079 9.953618 10.506615 10.698966 10.477513 10.629212 11.182882 7.625526 6.165077 5.358167 3.383520 3.954990 5.796902 4.557329 1.104504 2.571976 6.250443 2.169498 3.145064 10.376881 11.587640 10.155041 11.773046 10.443581 9.477196 11.116543 11.340568 9.628523 11.291501 12.232815 8.054773 3.616486 6.714676 0.000000 2.942029 5.720525 7.437711 2.133182 8.823328 9.179411 9.665869 9.070509 9.522757 9.890477 6.413096 5.031480 3.983798 2.709116 2.655375 5.037528 4.091905 1.104190 3.370939 4.649045 2.180729 3.952147 9.321790 10.269775 8.767471 10.725466 9.572022 8.045197 9.615481 10.316090 8.551863 9.972332 10.939092 6.673695 2.061199 6.074874 1.771194 0.000000 4.595526 2.965034 8.216691 2.111903 9.700505 10.557676 10.337793 10.758468 10.500818 11.325061 7.621642 6.170709 5.826735 3.383399 4.556059 5.345011 3.954687 2.571495 1.104486 7.069457 3.144497 2.169326 9.957876 11.577869 10.306061 11.377839 9.866802 9.875179 11.558354 11.130679 9.550847 11.584507 12.314921 8.299983 4.712977 6.011655 2.319463 3.593265 0.000000 5.727178 2.948298 6.810111 2.133459 8.272803 9.278218 8.846715 9.600447 9.142443 10.085398 6.403710 5.044134 5.076727 2.709034 4.089273 3.982295 2.654623 3.370726 1.103989 6.498403 3.951550 2.180579 8.461367 10.249047 9.112729 9.854914 8.295068 8.814549 10.483530 9.746543 8.255674 10.446434 11.020239 7.220652 4.639004 4.470919 3.593480 4.229844 1.771067 0.000000 6.807124 3.975341 4.901596 2.740517 6.355713 7.431374 6.817465 7.718419 7.087328 8.090305 4.661903 3.446075 3.938776 2.203457 3.449000 2.151411 1.093933 4.207720 2.589093 5.461156 4.997972 2.923970 6.631624 8.391780 7.408276 7.842735 6.265325 6.988129 8.664474 7.676332 6.214873 8.477237 9.010167 5.602950 4.372744 2.482500 4.728714 4.653526 3.630887 2.074269 0.000000 5.576532 8.878236 5.407269 4.921112 6.363121 6.125423 7.557138 6.071057 7.481704 7.317720 4.101303 3.490158 2.175110 4.027395 2.600037 4.622586 4.846535 4.821553 6.357160 1.103140 4.931887 7.055123 6.871928 7.125740 5.432491 8.432033 7.896908 5.172887 6.312211 8.502130 6.812801 7.519774 8.216765 3.674752 2.273786 5.587601 5.829857 4.143448 6.954272 6.658202 5.923436 0.000000 7.178036 9.235867 4.239655 5.690990 5.012058 4.627250 6.095324 4.357156 5.863698 5.580132 3.004233 2.918221 2.189068 4.526295 3.269496 4.247991 4.898706 5.930781 7.004172 1.106118 6.330420 7.453166 5.699139 5.652925 4.086265 6.947840 6.567014 3.420858 4.611619 6.884203 5.252334 5.749375 6.490177 2.400684 3.449934 5.000892 6.899985 5.251259 7.797642 7.197343 5.969619 1.781997 0.000000 6.869102 9.463903 4.262124 5.687775 5.019361 4.730290 6.387017 5.019666 6.575957 6.388857 3.012263 2.921401 2.189750 4.523955 3.265086 4.249421 4.898868 5.946412 6.985733 1.106180 5.937816 7.764806 5.377829 5.655095 3.902310 7.149298 6.796080 4.337964 5.286714 7.660456 6.107103 6.816349 7.158254 2.383748 3.439560 5.004453 7.023081 5.490416 7.681968 7.011597 5.972122 1.781954 1.779884 0.000000 2.434097 5.700787 8.564618 2.804348 9.968098 10.541577 10.950683 10.851651 11.209426 11.750278 7.681528 6.284626 5.486302 3.770808 4.201170 5.986019 4.861968 2.207140 3.237925 6.298817 1.100180 4.589822 10.142767 11.543855 10.016850 11.938572 10.690707 9.972372 11.472765 12.033070 10.344419 12.069829 12.705713 8.061734 3.866116 6.884499 2.515508 3.108772 2.736760 3.668249 5.082363 5.887024 7.233521 6.718711 0.000000 2.435410 6.646587 7.436660 2.787015 8.762725 9.145806 9.872975 9.437841 10.105757 10.469060 6.403457 5.101800 4.082367 3.119160 2.942177 5.181729 4.364588 2.208802 3.881107 4.649581 1.099260 5.170272 8.977195 10.145058 8.530567 10.833984 9.770054 8.565014 9.965333 11.015377 9.294358 10.794780 11.403876 6.607761 2.418394 6.190212 3.103910 2.564178 3.868505 4.253340 4.956640 4.170313 5.628958 5.020136 1.807362 0.000000 5.708531 2.433685 8.191740 2.799209 9.650142 10.454167 10.015013 10.313825 9.826674 10.650448 7.652643 6.270116 5.996345 3.757772 4.845457 5.456941 4.186874 3.232632 2.207087 7.216882 4.587023 1.100260 10.151727 11.516238 10.386989 11.109487 9.571009 9.352679 11.115487 10.312265 8.768775 10.690933 11.706235 8.343937 5.055153 6.061329 2.735128 3.660152 2.520440 3.109194 3.868735 7.147514 7.627853 8.081232 4.695561 5.299353 0.000000 6.660627 2.435171 6.720557 2.795575 8.154786 9.100050 8.404703 9.033141 8.290228 9.252076 6.381812 5.107858 5.219143 3.121426 4.365998 4.073046 2.935225 3.890742 2.208702 6.609487 5.177296 1.099205 8.635876 10.120499 9.147777 9.483323 7.880603 8.157179 9.927793 8.730854 7.264601 9.373788 10.267944 7.213765 4.951477 4.479921 3.878132 4.266006 3.103523 2.558652 2.417485 6.816734 6.956907 7.402078 5.308215 5.582448 1.807563 0.000000 0.3133516 0.0861341 0.0706676 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 264 265 265 265 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 90638 LenC2= 14786 LenP2D= 44784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.64D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 262 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1729.44354862435 -1729.54994818037 -0.106399556021 -1729.78497448231 -0.235026301935 -1729.76078545277 0.024189029535 -1729.82000145982 -0.059216007049 -1729.82542004997 -0.005418590143 -1729.82548017773 -0.000060127762 -1729.82556998411 -0.000089806380 -1729.82557214724 -0.000002163130 -1729.82583463393 -0.000262486696 -1729.82583517089 -0.000000536952 -1729.82583497753 0.000000193353 -1729.82583537965 -0.000000402113 -1729.82583538443 -0.000000004782 -1729.82583538593 -0.000000001501 -1729.82583538603 -0.000000000105 -1729.82583538602 0.000000000011 -1729.82583539 17 1.723681593998e+03 -8.046566501387e+03 2.603183768159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.25695032e-01 -4.91506540e-01 -3.34784399e-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 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019829922 -0.014255860 -0.029975639 0.018250480 0.024854538 0.022555248 -0.007302894 0.010301052 0.004957929 0.006955730 0.014836951 -0.009413542 -0.001577252 0.006179827 0.019488933 -0.000509096 -0.001703078 0.004867078 0.000487997 0.009369439 -0.000325176 -0.000563669 -0.010041529 -0.002158213 -0.000646459 0.002835895 -0.005599607 -0.001871501 -0.003840639 -0.006501519 0.014332570 -0.006683134 -0.006535481 -0.009809383 -0.001372284 0.001541079 0.003182662 -0.003206705 -0.003447127 0.017563687 -0.003637653 0.002967704 -0.000001428 0.000502057 0.000531374 -0.002851734 0.007160302 0.009207520 -0.000231264 0.002378361 0.003244701 -0.006155502 0.001548994 0.005093442 -0.002985388 -0.015012583 0.008007765 -0.005226675 -0.004648552 -0.009423588 -0.013773918 0.003115966 0.023129157 -0.018805267 -0.012408825 -0.021733927 -0.000016669 -0.004795629 -0.010545564 -0.001646272 0.000875528 -0.000624310 0.001592148 0.000548005 0.001271790 -0.001901498 -0.001372629 0.000532635 0.000467535 -0.000890853 0.001856045 -0.007394247 -0.001478484 -0.001130843 -0.000791039 -0.001043297 0.000345486 -0.000065572 0.001048168 -0.000302332 0.001302587 -0.001157445 -0.000021236 -0.000006360 -0.001075529 -0.001329512 -0.001321283 0.001248248 0.001717105 0.000983378 0.004183691 0.001578951 0.000702666 -0.002804065 -0.003223261 -0.001861302 -0.000883230 -0.001304763 -0.003675459 -0.003467354 0.003563810 0.003434816 -0.001288368 0.005599457 -0.005495697 0.002968641 -0.002262601 0.005308223 0.002519481 -0.007266121 0.000997043 0.001945656 0.003183882 0.004058451 -0.000313199 -0.000882525 -0.003946778 0.001142042 -0.001565630 -0.003684638 -0.003937925 0.000343865 -0.001521476 0.002996841 -0.002208698 0.001918756 0.004239678 -0.000859496 0.000391692 -0.002281632 0.001938565 0.003879377 -0.003198878 0.001117192 0.029975639 0.007459363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1729.84814872791 -1729.84816623493 -0.000017507022 -1729.84816594287 0.000000292058 -1729.84816631954 -0.000000376662 -1729.84816633800 -0.000000018464 -1729.84816634269 -0.000000004688 -1729.84816634315 -0.000000000464 -1729.84816634324 -0.000000000089 -1729.84816634320 0.000000000044 -1729.84816634 9 1.722957219432e+03 -7.977429222351e+03 2.569039270342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74383 1.22404 0.97398 1.01233 1.08158 0.92857 1.79546 1.79629 1.79563 0.22834 0.22826 0.22831 0.82564 0.83611 0.82797 0.83379 0.86191 0.83786 0.74383 1.22404 0.97398 1.01231 1.08176 0.92851 1.79939 1.79079 1.79719 0.22802 0.22869 0.22818 0.87580 0.76626 0.84785 0.90676 0.75659 0.86847 1.15977 0.83029 0.87990 0.77235 0.93568 1.06076 0.90832 0.00846 0.26798 0.21636 1.15910 0.83118 0.80548 0.73345 0.94742 1.02100 1.11960 0.05563 0.22119 0.28180 1.17439 0.81409 0.73178 0.60338 0.78388 0.88120 0.91653 0.06059 0.06498 0.15071 1.17429 0.81423 0.72150 0.64634 0.90501 0.89102 0.86227 0.20896 0.15726 0.06191 1.17431 0.81421 0.72549 0.62544 0.90346 0.87026 0.87875 0.17608 0.12299 0.11799 1.17430 0.81427 0.72210 0.63094 0.90651 0.88104 0.86630 0.18388 0.11076 0.11006 1.17429 0.81428 0.72310 0.62378 0.91230 0.88735 0.85645 0.18999 0.13911 0.06917 1.17431 0.81428 0.72357 0.62037 0.88901 0.85681 0.90426 0.17227 0.06287 0.16425 1.17441 0.81390 0.76413 0.56732 0.91288 0.87720 0.79437 0.03219 0.24112 0.21068 1.17431 0.81384 0.74684 0.48070 0.89812 0.88100 0.84215 -0.10498 -0.09558 0.06064 1.17442 0.81380 0.75410 0.43331 0.91506 0.85380 0.79629 -0.11109 -0.04845 0.07772 1.17441 0.81406 0.76729 0.30604 0.82339 0.90022 0.84158 -0.09184 -0.07891 0.06216 1.17429 0.81397 0.74184 0.56044 0.91825 0.87860 0.84830 0.16427 0.23261 0.26691 1.17439 0.81391 0.75255 0.58245 0.92995 0.87563 0.80056 0.12856 0.16410 0.20373 1.17429 0.81406 0.74285 0.55259 0.91593 0.88870 0.83897 0.05456 0.18335 0.21827 1.17432 0.81424 0.73467 0.63258 0.88944 0.86313 0.88740 0.16089 0.07881 0.15328 1.17432 0.81424 0.73474 0.63258 0.93556 0.80283 0.90122 0.19864 0.03242 0.16011 1.17418 0.81427 0.72175 0.74330 0.93293 0.88796 0.91150 0.25968 0.18227 0.21480 1.17449 0.81407 0.73695 0.77159 0.87012 0.84500 0.86162 0.21867 0.13998 0.15361 1.17449 0.81407 0.73683 0.77142 0.93421 0.76179 0.88136 0.26464 0.07990 0.16683 0.51463 0.26497 0.51255 0.28282 0.51534 0.28772 0.51396 0.30331 0.51279 0.27069 0.51569 0.27313 0.51505 0.28931 0.51526 0.29052 0.51223 0.27625 0.51542 0.28633 0.51370 0.29990 0.51861 0.26583 0.51884 0.24927 0.51038 0.21290 0.51368 0.23730 0.51255 0.23654 0.51362 0.23946 0.51245 0.23547 0.51793 0.24908 0.51257 0.25530 0.50796 0.25824 0.50807 0.25934 0.51072 0.22071 0.51097 0.19322 0.51075 0.22189 0.51075 0.19346 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 Cl Cl N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.059882 -0.058419 -0.039867 -0.175845 -0.181536 -0.442788 -0.408994 -0.400155 -0.389815 -0.381998 -0.388211 0.302971 0.341032 0.481593 -0.599474 -0.425839 -0.383581 -0.388757 -0.386660 -0.842661 -0.586119 -0.585545 0.220401 0.204628 0.196935 0.182728 0.216520 0.211181 0.195641 0.194218 0.211518 0.198254 0.186393 0.215564 0.231889 0.276724 0.249020 0.250913 0.246915 0.252076 0.232985 0.232129 0.233807 0.232582 0.268568 0.295808 0.267362 0.295790 0.00000 -3.47640306e-01 -5.91942877e-01 -3.18991139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8836 -1.5046 -0.8108 1.9240 -150.2121 -159.1333 -148.8554 4.5582 1.7891 -3.3840 2.5215 -6.3997 3.8782 4.5582 1.7891 -3.3840 -331.5915 -75.7707 -6.8346 -153.9241 -2.1509 21.1810 -65.8707 -9.7878 -10.0090 -26.1845 -15513.4246 -3746.9712 -870.8349 -35.3892 78.9061 -412.2702 -451.1177 26.2769 -398.0971 -3562.4135 -2650.2911 -723.1767 -298.7430 -18.0595 -72.8125 0 -1729.8481663 3.787E-9 2.016E-5 1.8746663,-4.7580311,2.8833648,3.3888735,1.33014,-2.5159481 C01 [X(C18H26Cl2N2)] -0.3476403 -0.5919429 -0.3189911 @ 0.000019279 -0.000023594 -0.000021874 0.000015580 0.000014744 0.000022952 0.000040029 -0.000040872 -0.000049193 0.000016564 0.000029743 0.000014134 -0.000047820 0.000003764 0.000049766 0.000040619 0.000008539 -0.000012524 0.000050071 -0.000022779 0.000015314 0.000002543 0.000003310 -0.000008279 -0.000022247 -0.000002203 -0.000020550 0.000015945 0.000001920 0.000017108 -0.000083842 0.000036601 0.000070372 -0.000000384 0.000017422 0.000002451 0.000013778 -0.000003245 -0.000025636 -0.000004073 -0.000015173 0.000002423 0.000019501 0.000003220 -0.000005228 -0.000036308 0.000013915 -0.000011225 0.000020472 0.000004930 0.000016218 0.000024891 -0.000070621 0.000022954 0.000002329 0.000024726 0.000001668 0.000000972 0.000021968 0.000014976 -0.000003657 0.000040815 -0.000000682 -0.000011940 -0.000032809 0.000022118 0.000004127 0.000004136 -0.000029539 -0.000012434 -0.000000295 0.000014176 0.000005885 -0.000009575 -0.000005987 0.000002524 -0.000000318 0.000005593 -0.000013527 0.000012400 -0.000005325 0.000011344 -0.000002289 0.000001553 0.000004174 0.000008715 -0.000006903 -0.000004283 0.000007817 -0.000010758 0.000008112 0.000011496 0.000011130 -0.000002503 0.000017232 -0.000006937 -0.000009046 0.000004178 0.000002547 -0.000018648 -0.000019859 -0.000030045 0.000004226 -0.000006780 -0.000018110 0.000006802 -0.000003949 0.000010972 -0.000029771 0.000002609 0.000009442 -0.000007360 -0.000004012 -0.000017092 -0.000013467 -0.000012520 0.000005366 0.000009320 0.000002735 -0.000002351 0.000010095 0.000010508 0.000003038 0.000010771 -0.000007461 -0.000019827 -0.000013335 -0.000004562 -0.000013911 -0.000009702 -0.000020725 0.000002298 -0.000004525 -0.000010658 0.000000007 -0.000002225 0.000006380 -0.000002261 -0.000008308 0.000005355 -0.000005262 -0.000000547 -0.000004881 -0.000009081 315.1119999999998 AuxInfo=1/0/N:20,10,8,9,6,7,16,17,21,22,18,19,15,11,13,12,5,14,1,2,3,4/E:(3,4)(5,6)(9,10)(11,12)(19,20)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,18.3,21.2/rA:48ClClN2NCCCCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s12;s4;s13s14;s12;s14s16;s4;s4;s13;s1s18;s2s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s18;s18;s19;s19;s17;s20;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000244905 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H26Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.1119999999998 0 1 AuxInfo=1/0/N:20,10,8,9,6,7,16,17,21,22,18,19,15,11,13,12,5,14,1,2,3,4/E:(3,4)(5,6)(9,10)(11,12)(19,20)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,18.3,21.2/rA:48ClClN2NCCCCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s12;s4;s13s14;s12;s14s16;s4;s4;s13;s1s18;s2s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s18;s18;s19;s19;s17;s20;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24504.inp" -scrdir="/scratch/" chk=000244905-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 000244905 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000050 0.094061 0.024799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.153500e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1955.5846084480 288 656 288 91 91 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.1119999999998 AuxInfo=1/0/N:20,10,8,9,6,7,16,17,21,22,18,19,15,11,13,12,5,14,1,2,3,4/E:(3,4)(5,6)(9,10)(11,12)(19,20)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,18.3,21.2/rA:48ClClN2NCCCCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s12;s4;s13s14;s12;s14s16;s4;s4;s13;s1s18;s2s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s18;s18;s19;s19;s17;s20;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.368294 0.000000 9.621441 8.751719 0.000000 4.151738 4.151891 6.534648 0.000000 10.951815 10.175814 1.489154 8.010381 0.000000 11.219148 11.257292 2.609908 8.703951 1.555358 0.000000 12.008495 10.380542 2.459857 8.752708 1.554619 2.551189 0.000000 11.311322 11.325272 3.276304 8.823159 2.588347 1.550073 2.989459 0.000000 12.056267 10.413163 3.123516 8.829531 2.568848 2.978769 1.545514 2.551802 0.000000 12.332707 11.497994 3.809497 9.494384 3.014825 2.559464 2.552187 1.548336 1.547599 0.000000 8.525848 8.517432 1.307248 5.769792 2.449830 2.943913 3.604774 3.397832 3.949285 4.302704 0.000000 7.207838 7.228349 2.434463 4.292806 3.823286 4.415251 4.803296 4.706490 5.033242 5.527189 1.477348 0.000000 6.035919 7.340123 3.733272 3.778250 4.990132 5.257889 6.060962 5.389110 6.137885 6.391918 2.540632 1.430439 0.000000 4.963020 4.966069 5.148962 1.413410 6.615897 7.291472 7.408811 7.446399 7.519866 8.151757 4.356390 2.879410 2.488332 0.000000 4.803801 6.334820 4.888645 2.475767 6.249988 6.639039 7.222671 6.732012 7.268995 7.640228 3.821333 2.454492 1.412329 1.427466 0.000000 7.298083 6.051464 2.879419 3.752362 4.366557 5.320608 5.054887 5.658028 5.367324 6.194873 2.510596 1.421652 2.447671 2.455103 2.796383 0.000000 6.335711 4.810555 4.279625 2.478065 5.766778 6.688424 6.402991 6.947329 6.630873 7.473622 3.810475 2.470483 2.845337 1.430395 2.443201 1.400322 0.000000 2.807864 5.000879 7.591639 1.472546 9.028087 9.536409 9.863224 9.568141 9.853134 10.354565 6.662039 5.212084 4.336481 2.518352 2.924956 4.972936 3.833161 0.000000 5.008936 2.806408 7.202885 1.473255 8.689751 9.573603 9.276092 9.746965 9.412765 10.262391 6.653870 5.217861 5.005365 2.517389 3.830267 4.323508 2.923445 2.512992 0.000000 6.356005 8.756615 4.322223 4.997985 5.260724 5.074457 6.466183 5.096462 6.451864 6.337333 3.015355 2.583173 1.522856 3.861242 2.524643 3.865019 4.367437 5.215876 6.342783 0.000000 1.892057 5.996375 8.087787 2.481462 9.474246 9.927692 10.480723 10.134488 10.637188 11.073633 7.102925 5.715044 4.747552 3.291128 3.436647 5.607544 4.576465 1.540841 3.375287 5.434807 0.000000 6.005199 1.891383 7.519299 2.483068 8.984690 9.901793 9.341994 9.889584 9.286963 10.206929 7.084108 5.717247 5.636924 3.287989 4.570935 4.735266 3.430834 3.375507 1.540780 6.988792 4.593454 0.000000 11.266185 10.506454 2.071366 8.374220 1.111764 2.179347 2.160722 3.524303 3.499518 3.969722 3.023902 4.300865 5.480200 7.002912 6.697306 4.734934 6.105607 9.428282 8.989309 5.783097 9.737024 9.408945 0.000000 12.249523 12.233177 3.501375 9.759492 2.162214 1.108862 2.811205 2.177286 3.384848 2.833202 3.989768 5.466978 6.327193 8.346103 7.710143 6.310085 7.694436 10.609521 10.595934 6.094653 10.955684 10.933915 2.409725 0.000000 10.596493 11.294529 2.864313 8.410386 2.209131 1.108690 3.523422 2.199973 3.993010 3.524223 2.782115 4.179828 4.810092 7.009748 6.213866 5.264075 6.571886 9.135678 9.381718 4.424075 9.384131 9.858046 2.563792 1.770818 0.000000 13.005649 11.409257 3.399976 9.810786 2.179529 2.830689 1.109214 3.392200 2.183318 2.824806 4.524992 5.803402 7.036987 8.458997 8.240685 6.088966 7.447136 10.919422 10.325570 7.336348 11.482453 10.417435 2.414457 2.637191 3.842956 0.000000 11.936868 9.706356 2.572714 8.445319 2.172466 3.498871 1.105333 3.989627 2.193066 3.514668 3.843158 4.805156 6.171619 7.165256 7.192625 4.739697 6.012406 9.661250 8.804796 6.817045 10.311761 8.825790 2.506321 3.810390 4.352254 1.788374 0.000000 10.350509 10.500498 3.049040 7.900489 2.897339 2.192586 3.424756 1.107960 2.836595 2.174015 2.844416 3.951646 4.503277 6.553666 5.800542 4.965823 6.166025 8.588062 8.873973 4.228467 9.214781 8.990608 3.919356 3.096792 2.529222 4.093292 4.248170 0.000000 11.745820 12.257374 4.280467 9.563268 3.537261 2.186905 3.984747 1.107688 3.514014 2.193513 4.235914 5.508560 5.993410 8.202653 7.349913 6.582410 7.834439 10.190218 10.576383 5.434132 10.699892 10.752082 4.342012 2.488680 2.528648 4.202432 5.030515 1.777638 0.000000 12.933833 10.769837 4.082635 9.557137 3.525492 3.990051 2.186009 3.514530 1.107229 2.192726 4.982605 5.972682 7.106107 8.301742 8.162744 6.143009 7.338690 10.626381 10.030251 7.490281 11.488909 9.771841 4.325778 4.221232 5.044472 2.509809 2.533022 3.839536 4.359274 0.000000 11.168265 9.439001 2.825215 7.878410 2.834531 3.372928 2.174416 2.826169 1.108581 2.184621 3.467425 4.312503 5.380516 6.608613 6.411936 4.574988 5.754140 8.892294 8.458541 5.824460 9.758282 8.268607 3.850672 4.051983 4.212150 3.091622 2.497445 2.660754 3.844270 1.780245 0.000000 12.505852 11.670983 4.601228 9.732680 4.022279 3.518593 3.515305 2.190581 2.194741 1.107448 4.933274 6.003431 6.734310 8.446156 7.911489 6.673936 7.856930 10.518433 10.522350 6.624761 11.337258 10.345123 5.029002 3.843393 4.365279 3.835149 4.361408 2.482941 2.540816 2.534759 2.517076 0.000000 13.321063 12.469328 4.511450 10.503627 3.418806 2.845961 2.823656 2.182735 2.181202 1.110328 5.122502 6.440193 7.338873 9.142421 8.626113 7.098738 8.419204 11.384189 11.252430 7.225248 12.049429 11.227121 4.165416 2.669340 3.852138 2.642729 3.835712 3.087937 2.497980 2.508350 3.096680 1.780677 0.000000 8.638746 9.402809 2.119507 6.346550 2.716031 2.582039 4.016620 2.965199 4.244708 4.192125 1.107711 2.197428 2.720120 4.954474 4.125433 3.476815 4.664431 7.048062 7.382895 2.581615 7.390220 7.867367 3.304171 3.632897 2.112960 4.801769 4.505396 2.412758 3.575876 5.339687 3.896530 4.786318 4.961085 0.000000 3.954989 6.790984 5.841228 2.723724 7.136320 7.363037 8.163651 7.382849 8.143642 8.378622 4.686583 3.431831 2.148943 2.192372 1.094621 3.890715 3.444716 2.574846 4.191779 2.671280 2.915732 4.981564 7.593144 8.428711 6.843218 9.164573 8.203947 6.417903 7.882243 9.057021 7.289689 8.583098 9.368101 4.796733 0.000000 8.335265 6.310809 2.510413 4.646537 3.910307 5.110081 4.380393 5.546635 4.841721 5.874884 2.678837 2.155390 3.427577 3.452453 3.891269 1.095137 2.172529 5.954970 4.973550 4.734247 6.597556 5.244963 4.206075 6.005428 5.236140 5.386826 3.888011 5.014267 6.561080 5.519852 4.137155 6.436823 6.701528 3.772135 4.985398 0.000000 2.974911 4.582636 8.498534 2.112079 9.953618 10.506614 10.698966 10.477513 10.629212 11.182882 7.625526 6.165077 5.358166 3.383520 3.954990 5.796902 4.557328 1.104504 2.571977 6.250443 2.169498 3.145064 10.376882 11.587639 10.155041 11.773046 10.443581 9.477195 11.116543 11.340568 9.628522 11.291501 12.232815 8.054773 3.616486 6.714676 0.000000 2.942029 5.720524 7.437711 2.133182 8.823328 9.179410 9.665870 9.070509 9.522758 9.890477 6.413096 5.031480 3.983797 2.709116 2.655375 5.037528 4.091904 1.104190 3.370939 4.649046 2.180729 3.952146 9.321790 10.269775 8.767471 10.725467 9.572022 8.045197 9.615481 10.316090 8.551863 9.972332 10.939092 6.673695 2.061199 6.074874 1.771193 0.000000 4.595526 2.965034 8.216692 2.111903 9.700505 10.557676 10.337793 10.758469 10.500818 11.325061 7.621642 6.170709 5.826735 3.383399 4.556059 5.345010 3.954687 2.571495 1.104486 7.069457 3.144497 2.169327 9.957876 11.577869 10.306061 11.377839 9.866803 9.875179 11.558355 11.130680 9.550847 11.584508 12.314921 8.299983 4.712977 6.011655 2.319464 3.593265 0.000000 5.727178 2.948298 6.810111 2.133459 8.272803 9.278218 8.846715 9.600447 9.142443 10.085398 6.403710 5.044134 5.076727 2.709033 4.089273 3.982294 2.654623 3.370725 1.103988 6.498403 3.951550 2.180579 8.461368 10.249047 9.112729 9.854915 8.295068 8.814549 10.483530 9.746543 8.255674 10.446434 11.020239 7.220652 4.639004 4.470919 3.593480 4.229843 1.771067 0.000000 6.807123 3.975341 4.901596 2.740516 6.355713 7.431374 6.817466 7.718419 7.087328 8.090305 4.661904 3.446075 3.938776 2.203457 3.449000 2.151411 1.093933 4.207719 2.589093 5.461155 4.997972 2.923969 6.631625 8.391780 7.408276 7.842736 6.265326 6.988129 8.664474 7.676333 6.214873 8.477237 9.010168 5.602951 4.372744 2.482500 4.728713 4.653525 3.630887 2.074268 0.000000 5.576532 8.878237 5.407269 4.921112 6.363121 6.125422 7.557138 6.071057 7.481704 7.317720 4.101304 3.490159 2.175110 4.027396 2.600038 4.622586 4.846535 4.821553 6.357160 1.103140 4.931888 7.055123 6.871928 7.125739 5.432491 8.432033 7.896908 5.172886 6.312211 8.502130 6.812801 7.519774 8.216765 3.674752 2.273787 5.587602 5.829857 4.143449 6.954272 6.658202 5.923437 0.000000 7.178036 9.235867 4.239655 5.690990 5.012058 4.627249 6.095324 4.357155 5.863699 5.580132 3.004233 2.918221 2.189069 4.526295 3.269497 4.247992 4.898706 5.930781 7.004172 1.106118 6.330420 7.453166 5.699139 5.652925 4.086265 6.947840 6.567014 3.420857 4.611619 6.884202 5.252334 5.749375 6.490177 2.400684 3.449934 5.000892 6.899985 5.251259 7.797643 7.197343 5.969619 1.781997 0.000000 6.869102 9.463903 4.262123 5.687775 5.019362 4.730290 6.387017 5.019667 6.575958 6.388857 3.012263 2.921401 2.189750 4.523954 3.265086 4.249421 4.898867 5.946412 6.985733 1.106180 5.937816 7.764806 5.377829 5.655095 3.902310 7.149298 6.796080 4.337963 5.286714 7.660455 6.107103 6.816349 7.158254 2.383748 3.439560 5.004453 7.023081 5.490416 7.681968 7.011597 5.972122 1.781954 1.779884 0.000000 2.434097 5.700787 8.564619 2.804349 9.968099 10.541577 10.950684 10.851652 11.209426 11.750278 7.681529 6.284627 5.486303 3.770808 4.201170 5.986019 4.861968 2.207141 3.237925 6.298817 1.100181 4.589822 10.142768 11.543855 10.016850 11.938573 10.690707 9.972372 11.472766 12.033071 10.344419 12.069829 12.705714 8.061735 3.866116 6.884499 2.515509 3.108772 2.736760 3.668249 5.082364 5.887025 7.233522 6.718712 0.000000 2.435410 6.646587 7.436660 2.787015 8.762726 9.145805 9.872975 9.437841 10.105757 10.469060 6.403457 5.101801 4.082366 3.119160 2.942177 5.181729 4.364588 2.208802 3.881107 4.649581 1.099260 5.170271 8.977195 10.145058 8.530567 10.833984 9.770054 8.565013 9.965334 11.015377 9.294358 10.794780 11.403876 6.607761 2.418394 6.190212 3.103909 2.564178 3.868505 4.253340 4.956640 4.170314 5.628958 5.020136 1.807363 0.000000 5.708530 2.433685 8.191740 2.799209 9.650142 10.454166 10.015013 10.313825 9.826673 10.650448 7.652643 6.270116 5.996344 3.757772 4.845457 5.456941 4.186874 3.232633 2.207088 7.216881 4.587023 1.100260 10.151727 11.516238 10.386989 11.109488 9.571009 9.352679 11.115487 10.312265 8.768774 10.690933 11.706235 8.343937 5.055153 6.061328 2.735129 3.660152 2.520441 3.109194 3.868734 7.147515 7.627853 8.081232 4.695562 5.299353 0.000000 6.660626 2.435172 6.720557 2.795574 8.154786 9.100049 8.404703 9.033141 8.290227 9.252076 6.381812 5.107858 5.219142 3.121426 4.365997 4.073046 2.935225 3.890741 2.208703 6.609486 5.177296 1.099205 8.635876 10.120499 9.147776 9.483322 7.880603 8.157178 9.927793 8.730854 7.264600 9.373788 10.267944 7.213764 4.951476 4.479920 3.878132 4.266005 3.103523 2.558652 2.417484 6.816734 6.956907 7.402077 5.308216 5.582447 1.807563 0.000000 C18H26Cl2N2 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 0 315.1119999999998 AuxInfo=1/0/N:20,10,8,9,6,7,16,17,21,22,18,19,15,11,13,12,5,14,1,2,3,4/E:(3,4)(5,6)(9,10)(11,12)(19,20)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,18.3,21.2/rA:48ClClN2NCCCCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s12;s4;s13s14;s12;s14s16;s4;s4;s13;s1s18;s2s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s18;s18;s19;s19;s17;s20;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3133517 0.0861341 0.0706676 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= 18528 NPrTT= 90638 LenC2= 14786 LenP2D= 44784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.64D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 261 261 262 262 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1729.47318295290 -1729.56749252509 -0.094309572195 -1729.79097878866 -0.223486263566 -1729.75132461487 0.039654173788 -1729.84120680623 -0.089882191361 -1729.84767850691 -0.006471700680 -1729.84780070474 -0.000122197831 -1729.84792528191 -0.000124577168 -1729.84793239243 -0.000007110518 -1729.84808134197 -0.000148949538 -1729.84808187973 -0.000000537761 -1729.84808177345 0.000000106278 -1729.84808202505 -0.000000251607 -1729.84808203459 -0.000000009537 -1729.84808203691 -0.000000002320 -1729.84808203710 -0.000000000185 -1729.84808203699 0.000000000111 -1729.84808204 17 1.722957521548e+03 -7.977429482377e+03 2.569039270345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049267. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 8.20D+02 2.41D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 2.34D+02 2.88D+00. 144 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 5.22D-01 6.38D-02. 144 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 2.33D-04 1.22D-03. 77 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 2.79D-08 1.38D-05. 5 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 2.11D-12 7.55D-08. 2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 8.60D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 660 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.146 0.682 241.202 -15.884 -17.375 151.740 599.126 13.312 424.557 -54.277 -57.235 256.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4941.500S 2018-01-23T21:00:40.000+01:00 -100.69587 -100.69469 -14.04524 -13.97939 -9.96675 -9.96568 -9.96094 -9.96028 -9.95956 -9.92835 -9.92256 -9.92042 -9.90486 -9.90469 -9.90350 -9.90151 -9.89804 -9.88958 -9.88704 -9.88391 -9.88089 -9.87998 -9.17446 -9.17329 -7.00014 -6.99898 -6.98669 -6.98643 -6.98551 -6.98524 -0.89134 -0.83035 -0.78351 -0.78311 -0.77053 -0.73662 -0.71107 -0.70219 -0.68936 -0.66506 -0.66017 -0.64143 -0.62578 -0.59370 -0.58922 -0.55891 -0.54507 -0.53921 -0.52448 -0.50161 -0.49029 -0.47925 -0.46101 -0.43628 -0.43464 -0.43085 -0.42685 -0.41729 -0.41054 -0.39662 -0.38699 -0.38555 -0.38230 -0.37968 -0.37663 -0.36817 -0.36640 -0.36020 -0.35058 -0.34623 -0.34185 -0.33990 -0.33302 -0.32800 -0.32471 -0.32326 -0.31018 -0.29855 -0.29613 -0.28873 -0.27023 -0.26566 -0.26413 -0.26110 -0.25977 -0.25796 -0.25539 -0.23417 -0.22328 -0.18473 -0.17646 -0.06775 -0.04447 -0.03561 -0.02836 0.01473 0.06156 0.06394 0.07410 0.08235 0.08802 0.09600 0.10081 0.10536 0.10914 0.11008 0.11266 0.11493 0.11948 0.12088 0.12385 0.13316 0.13892 0.14520 0.14873 0.14993 0.15338 0.15526 0.16188 0.16785 0.17103 0.17965 0.18117 0.18662 0.18884 0.19466 0.19547 0.19705 0.20836 0.21081 0.21752 0.21910 0.22244 0.22541 0.22860 0.23362 0.23556 0.24016 0.24978 0.25401 0.25704 0.26281 0.27382 0.28044 0.29127 0.29330 0.29538 0.30002 0.30737 0.31274 0.31546 0.31913 0.32677 0.32902 0.33166 0.34294 0.34783 0.35505 0.36186 0.36755 0.37147 0.37836 0.38130 0.39007 0.39844 0.40361 0.41005 0.41421 0.41641 0.41816 0.42350 0.42459 0.43617 0.44620 0.45576 0.46117 0.46713 0.47233 0.48284 0.48853 0.49407 0.50071 0.50911 0.51954 0.52720 0.53226 0.54613 0.57110 0.58474 0.60730 0.61592 0.62511 0.62705 0.64063 0.64591 0.67817 0.67991 0.68719 0.70201 0.70561 0.71428 0.71547 0.71972 0.73940 0.75326 0.76149 0.80085 0.81706 0.83643 0.85174 0.86557 0.87077 0.87410 0.89179 0.91332 0.93497 0.94811 0.95649 0.96327 0.97326 0.99208 0.99770 1.01843 1.01934 1.02384 1.04029 1.04407 1.05922 1.07190 1.08120 1.08803 1.09646 1.10772 1.12037 1.12707 1.13142 1.13734 1.14503 1.15740 1.16474 1.16851 1.18296 1.18942 1.20367 1.22068 1.23981 1.24490 1.26574 1.30632 1.32684 1.37524 1.40492 1.40973 1.44433 1.45651 1.48921 1.53474 1.62397 5.89669 5.89800 5.89951 5.90246 5.91656 5.91808 8.65237 8.66717 22.31370 22.47076 22.47795 22.48185 22.55858 22.57098 22.59476 22.60664 22.60975 22.61022 22.63343 22.64394 22.66849 22.67878 22.68270 22.71411 22.76239 22.81359 31.53603 31.58333 217.52593 217.54275 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 Cl Cl N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.059871 -0.058399 -0.039846 -0.175789 -0.181519 -0.442758 -0.408976 -0.400179 -0.389913 -0.381794 -0.388146 0.302748 0.341216 0.481653 -0.599560 -0.425823 -0.383580 -0.388646 -0.386719 -0.842661 -0.586225 -0.585571 0.220393 0.204613 0.196928 0.182692 0.216528 0.211154 0.195641 0.194234 0.211529 0.198212 0.186327 0.215551 0.231904 0.276711 0.248998 0.250904 0.246919 0.252106 0.232948 0.232130 0.233783 0.232556 0.268589 0.295843 0.267374 0.295792 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 Cl Cl N N C C C C C C C C C C C C C C C C C C -0.059871 -0.058399 -0.039846 -0.175789 0.038874 -0.041217 -0.009756 0.006616 0.015850 0.002745 -0.172595 0.302748 0.341216 0.481653 -0.367657 -0.149112 -0.150632 0.111255 0.112306 -0.144191 -0.021793 -0.022405 0.00000 3.70366842e-01 -6.42794843e-01 1.49575234e-01 3.73146355e+02 6.82166318e-01 2.41201516e+02 -1.58835358e+01 -1.73752219e+01 1.51740160e+02 -4.5714 -2.8981 -0.0019 -0.0012 0.0010 6.4180 16.5833 21.2170 28.6315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4979 21.0969 28.6063 33.0032 45.4252 53.0357 70.2930 86.9801 113.7267 126.1684 136.1791 149.3293 170.0252 187.7482 197.7208 205.0657 216.2891 224.3009 243.3369 254.6408 286.7796 311.8820 331.6637 379.1136 388.3249 399.1707 410.7439 458.7192 468.0761 481.1414 495.0271 536.9991 552.4747 571.3663 589.9092 660.2334 677.8029 693.9523 705.1698 738.9604 767.4059 773.4444 783.1168 788.3038 811.4899 824.5010 841.2723 854.0904 858.4336 867.2121 888.5272 922.3134 927.8728 960.4731 964.3703 989.7535 1000.2767 1006.5588 1011.5017 1035.0182 1037.0553 1041.3339 1045.9719 1050.4612 1052.6034 1084.4502 1106.9723 1109.5226 1121.9683 1131.5935 1155.9016 1167.1076 1209.0507 1221.8982 1236.0986 1253.3277 1254.7784 1256.5898 1258.6447 1267.8694 1277.7486 1287.0300 1294.9994 1299.7485 1300.9095 1326.8199 1335.6995 1344.3089 1345.9518 1352.2834 1352.4796 1356.2568 1358.7567 1382.2696 1393.6097 1401.7548 1437.3814 1448.7165 1458.6734 1459.6875 1461.9881 1463.4810 1469.9301 1473.4414 1476.5588 1478.2877 1484.6394 1502.6792 1511.2635 1559.1873 1604.4886 1629.7137 2946.8393 2960.5414 2969.4187 2973.7050 2975.8729 2977.2267 2980.0010 2983.8347 3013.7650 3017.2839 3019.2944 3024.2701 3033.1733 3041.5572 3053.3831 3054.9048 3062.4019 3063.5192 3070.0924 3075.4799 3082.2539 3141.2747 3142.9816 3147.7459 3149.0561 3162.3690 4.5474 5.6746 10.6294 7.8077 4.7420 4.6394 3.9133 3.7557 2.5694 2.7372 2.2148 1.3304 2.8767 4.1286 4.5659 3.6704 3.5887 3.6304 3.4640 3.5294 2.6020 2.2281 3.9218 2.9365 2.2743 3.2869 3.6731 2.6582 2.6279 2.1571 3.9087 4.0807 4.0730 3.8257 3.1409 5.5323 2.9940 5.4331 4.6677 3.1607 2.0988 2.0467 1.1408 1.1910 2.5767 1.4273 3.1727 1.5201 1.6362 2.4796 4.5508 1.5051 2.7627 1.5060 2.1768 1.3967 1.4202 1.5441 2.5072 4.1260 3.7093 1.5797 1.4975 1.5878 1.6012 1.6549 1.5394 1.3374 1.4353 2.0267 1.7465 1.4527 1.7085 2.2935 1.3013 1.4664 1.3517 1.2468 1.2144 1.3731 1.5174 1.4821 1.1994 1.4617 1.3876 1.3332 1.4198 1.4538 1.4911 1.3410 1.4057 1.6884 1.7597 1.7290 1.7236 1.5545 2.8754 1.0865 1.1014 1.0933 1.0859 1.0889 1.0824 1.0492 1.1241 1.2055 1.1313 1.2049 2.0833 7.3991 5.8668 6.5445 1.0790 1.0627 1.0631 1.0607 1.0602 1.0592 1.0611 1.0689 1.0601 1.0994 1.0607 1.0961 1.1014 1.1013 1.1005 1.0975 1.0579 1.0591 1.1012 1.1034 1.0985 1.0872 1.0913 1.1101 1.1114 1.0956 0.0007 0.0015 0.0051 0.0050 0.0058 0.0077 0.0114 0.0167 0.0196 0.0257 0.0242 0.0175 0.0490 0.0857 0.1052 0.0909 0.0989 0.1076 0.1208 0.1348 0.1261 0.1277 0.2542 0.2487 0.2021 0.3086 0.3651 0.3296 0.3392 0.2942 0.5643 0.6933 0.7325 0.7359 0.6440 1.4209 0.8104 1.5416 1.3676 1.0169 0.7283 0.7214 0.4122 0.4361 0.9997 0.5717 1.3230 0.6533 0.7104 1.0987 2.1168 0.7544 1.4014 0.8185 1.1928 0.8061 0.8372 0.9218 1.5114 2.6042 2.3504 1.0093 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