Gaussian 09 GINC-KIMIK2070 CBGUSER 000206384 EM64L-G09RevD.01 14-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 437.7494999999996 0 1 AuxInfo=1/0/N:27,25,26,23,20,21,17,24,22,32,33,29,30,15,16,14,12,13,19,31,28,18,8,10,9,11,1,6,5,7,3,4,2/E:(2,3)(5,6)(10,11)(12,13)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,29.2,31.1,32.1/rA:49ClOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s5s8;s6s8;s5s6;s9;s11;s8;s10;s13;s13;s2s16;s1s14;s12;s12;s15s19;s17;s18s23;s20;s21;s25s26;s2;s28;s28;s7;s29s31;s30s31;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s29;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21781.inp" -scrdir="/scratch/" chk=000206384.chk nprocshared=4 mem=3GB #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 000206384 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 5 5 6 6 7 8 8 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 33 19 18 28 7 7 9 11 10 11 31 9 10 14 12 15 13 20 21 16 17 19 34 22 35 18 36 23 37 24 22 25 38 26 39 40 24 41 42 27 43 27 44 45 29 30 32 46 33 47 32 33 48 49 1.7216 1.4106 1.3755 1.2221 1.2216 1.3342 1.4035 1.3896 1.3415 1.4676 1.447 1.4248 1.4239 1.4845 1.4347 1.4857 1.4022 1.4037 1.404 1.4058 1.3736 1.0932 1.3707 1.0929 1.3954 1.0938 1.3989 1.0939 1.3994 1.4257 1.398 1.0902 1.3966 1.0897 1.0927 1.3967 1.091 1.089 1.3983 1.0898 1.3996 1.0895 1.0897 1.4041 1.4129 1.3909 1.09 1.3854 1.09 1.4068 1.4114 1.097 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 9 10 3 3 4 9 9 10 5 5 8 6 6 8 5 5 6 9 9 20 11 11 16 8 8 19 10 10 22 13 13 18 13 13 23 2 2 16 1 1 14 12 12 25 12 12 26 15 15 19 17 17 24 18 18 23 20 20 27 21 21 27 25 25 26 2 2 29 28 28 32 28 28 33 7 7 32 29 29 31 30 30 31 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 28 11 11 4 31 31 10 14 14 8 12 12 8 15 15 6 13 13 20 21 21 16 17 17 19 34 34 22 35 35 18 36 36 23 37 37 16 24 24 14 22 22 25 38 38 26 39 39 19 40 40 24 41 41 23 42 42 27 43 43 27 44 44 26 45 45 29 30 30 32 46 46 33 47 47 32 33 33 31 48 48 31 49 49 119.7426 118.5067 117.8659 124.4606 117.7271 117.8123 116.534 124.198 119.2644 121.422 117.3565 121.2215 121.369 118.5692 120.0615 124.2909 116.3742 119.3348 119.8797 119.7501 120.3646 119.755 120.0863 120.1587 118.89 119.5873 121.5215 119.7345 118.2472 122.0183 117.8087 121.0126 121.1787 120.3327 119.7003 119.9649 121.2888 115.1289 123.3129 119.7096 117.7565 122.5338 119.6076 120.056 120.3346 119.6004 120.2195 120.1768 119.5062 121.3381 119.1555 120.6049 119.7181 119.6768 117.7779 120.3584 121.8607 120.1623 119.8058 120.0308 120.1705 119.8565 119.9726 120.0891 119.9721 119.9381 125.0817 112.5796 122.3128 118.5069 121.1763 120.3166 118.6175 119.5794 121.803 119.5106 119.4035 121.0859 119.8183 120.6772 119.5045 119.6575 120.9606 119.3817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 18 18 11 11 9 9 11 11 10 10 3 3 4 4 10 10 14 14 9 9 14 14 9 9 10 10 5 5 8 8 6 6 8 8 5 5 6 6 9 9 21 21 9 9 20 20 11 11 17 17 11 11 16 16 8 8 34 34 10 10 35 35 13 13 36 36 13 13 37 37 2 2 16 16 1 1 14 14 12 12 38 38 12 12 39 39 17 17 41 41 20 20 43 43 21 21 44 44 2 2 30 30 2 2 29 29 28 28 46 46 28 28 47 47 7 7 33 33 7 7 32 32 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 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 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 18 18 28 28 9 9 11 11 10 10 11 11 31 31 31 31 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 33 33 33 33 32 32 32 32 33 33 33 33 16 24 29 30 8 12 6 13 8 15 5 13 32 33 32 33 5 12 5 12 6 15 6 15 19 34 19 34 20 21 20 21 22 35 22 35 16 17 16 17 25 38 25 38 26 39 26 39 18 36 18 36 23 37 23 37 1 22 1 22 19 40 19 40 2 24 2 24 24 41 24 41 23 42 23 42 15 40 15 40 27 43 27 43 27 44 27 44 18 42 18 42 26 45 26 45 25 45 25 45 32 46 32 46 33 47 33 47 31 48 31 48 31 49 31 49 29 48 29 48 30 49 30 49 58.9496 -126.8225 10.0376 -171.7817 0.8906 -179.1005 0.0608 179.9478 0.1799 -179.6397 -0.5976 179.5184 -0.2488 179.7279 179.7615 -0.2618 -1.2421 178.7487 178.0615 -1.9477 0.6887 -179.4943 -178.651 1.1659 179.7629 -0.639 -0.9513 178.6467 -62.0239 117.1147 117.985 -62.8764 179.2232 -0.7467 -0.5988 179.4313 -22.9861 157.0633 156.9068 -23.0438 -179.9797 0.4981 0.8871 -178.6351 -179.7694 -0.4393 -0.635 178.6951 179.4609 -0.6036 -0.5886 179.3469 -179.8267 0.7056 0.2229 -179.2447 -179.9007 0.1822 0.5093 -179.4078 -0.176 179.9761 179.7928 -0.0552 174.1225 0.3776 -5.8129 -179.5578 0.3867 -179.7389 179.8529 -0.2727 -173.887 5.4939 0.2101 179.591 -179.5254 0.3259 0.3933 -179.7554 -0.5167 179.8699 179.0041 -0.6093 0.0114 179.7875 -179.3189 0.4572 -0.5925 -179.9635 179.5331 0.1621 -0.1017 -179.7945 179.5108 -0.182 0.3563 -179.9509 -179.4196 0.2733 178.3652 -1.4691 0.3529 -179.4814 -178.4981 1.5906 -0.2596 179.829 -0.16 179.9046 179.6758 -0.2596 -0.0254 -179.8851 179.8839 0.0242 179.8601 -0.2037 -0.1162 179.82 -179.7652 0.0968 0.2111 -179.9269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 142518 LenC2= 20874 LenP2D= 62855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 4.49D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00758 0.00798 0.00861 0.01630 0.01650 0.01697 0.01718 0.01742 0.01836 0.01918 0.01960 0.01963 0.01991 0.01999 0.02021 0.02041 0.02048 0.02053 0.02068 0.02073 0.02076 0.02082 0.02087 0.02092 0.02102 0.02103 0.02104 0.02107 0.02109 0.02113 0.02114 0.02114 0.02117 0.02118 0.02122 0.02138 0.02161 0.02165 0.02184 0.02267 0.02455 0.02760 0.03007 0.04073 0.09473 0.15538 0.15892 0.15934 0.15983 0.15992 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16032 0.16051 0.16080 0.16117 0.21115 0.21991 0.22001 0.22006 0.22028 0.22469 0.22831 0.23172 0.23467 0.23496 0.23918 0.24137 0.24305 0.24692 0.24853 0.24962 0.24980 0.24999 0.25002 0.25005 0.25159 0.25202 0.25730 0.25755 0.28840 0.30925 0.32000 0.33934 0.34018 0.34036 0.34129 0.34372 0.34397 0.34473 0.34483 0.34589 0.34701 0.34790 0.34802 0.34841 0.34853 0.34882 0.34919 0.34941 0.35019 0.35535 0.37709 0.38940 0.40260 0.40554 0.41102 0.41442 0.41546 0.41634 0.41710 0.41848 0.42845 0.43700 0.44102 0.44207 0.44688 0.45028 0.45420 0.45662 0.45757 0.45822 0.45933 0.46068 0.46299 0.46549 0.47346 0.48454 0.49039 0.50299 0.52639 0.54605 0.56630 0.79723 0.94557 RFO step: Lambda=-1.40626020D-07. 1 2 3 0.00202643 0.00000196 0.00000000 0.00000044 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 3.44101 2.70005 2.64799 2.44665 2.44541 2.55637 2.62376 2.61584 2.55738 2.78585 2.74781 2.74054 2.70276 2.81500 2.70457 2.81091 2.68613 2.68772 2.68027 2.68507 2.63236 2.06387 2.63725 2.06647 2.65944 2.06673 2.66399 2.06608 2.66385 2.69356 2.66339 2.06834 2.66723 2.06968 2.06675 2.67240 2.06908 2.06708 2.67483 2.06979 2.67200 2.06988 2.07016 2.68290 2.68023 2.65535 2.06549 2.65127 2.06604 2.67128 2.67464 2.06553 2.06517 2.11587 2.08237 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0.00009 0.00016 0.00011 0.00009 0.00009 0.00031 0.00032 0.00003 0.00008 0.00006 0.00011 -0.00009 -0.00008 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00004 0.00004 0.00011 0.00011 -0.00015 -0.00020 -0.00016 -0.00021 -0.00004 -0.00004 -0.00007 -0.00007 0.00003 0.00004 0.00003 0.00004 0.00030 0.00018 -0.00007 -0.00019 -0.00030 -0.00023 0.00004 0.00011 0.00008 -0.00001 0.00019 0.00011 -0.00001 0.00003 -0.00009 -0.00004 -0.00005 0.00003 -0.00005 0.00003 0.00002 -0.00002 0.00002 -0.00003 3.44124 2.70010 2.64803 2.44658 2.44535 2.55626 2.62394 2.61586 2.55716 2.78533 2.74785 2.74045 2.70280 2.81504 2.70455 2.81089 2.68607 2.68770 2.68026 2.68504 2.63232 2.06384 2.63730 2.06647 2.65942 2.06674 2.66400 2.06607 2.66383 2.69349 2.66343 2.06833 2.66720 2.06967 2.06671 2.67240 2.06908 2.06707 2.67477 2.06978 2.67203 2.06987 2.07015 2.68287 2.68024 2.65525 2.06548 2.65120 2.06601 2.67142 2.67476 2.06555 2.06519 2.11567 2.08231 2.03929 2.16028 2.06128 2.06162 2.02536 2.17734 2.07987 2.09916 2.02621 2.15779 2.13154 2.06635 2.08505 2.18246 2.03462 2.06595 2.07658 2.12988 2.07541 2.08900 2.10440 2.08978 2.07809 2.10246 2.10224 2.10472 2.05835 2.11990 2.07892 2.07364 2.13050 2.09497 2.06818 2.12003 2.12051 2.03231 2.12666 2.08199 2.06163 2.13953 2.10460 2.07124 2.10734 2.10126 2.09647 2.08423 2.07691 2.11357 2.09253 2.10557 2.09336 2.08425 2.07023 2.08606 2.12688 2.09670 2.09116 2.09532 2.09871 2.08853 2.09591 2.08933 2.09692 2.09689 2.16031 2.01169 2.10999 2.08290 2.10339 2.09682 2.09061 2.07250 2.12007 2.07988 2.08134 2.12197 2.08345 2.11818 2.08154 2.07733 2.12221 2.08363 0.86766 -2.36472 0.35037 -2.84352 0.06059 -3.07543 0.04114 -3.11979 0.02958 -3.08801 -0.08576 3.07549 -0.02064 3.12315 3.12250 -0.01690 -0.10698 3.02861 2.99661 -0.15099 0.06177 -3.10408 -3.04406 0.07328 3.12600 -0.04555 -0.05470 3.05693 -0.66455 2.42129 2.48282 -0.71453 3.07707 -0.04274 -0.04118 3.12221 -0.03276 3.10960 3.09085 -0.04998 3.11546 -0.02545 0.02785 -3.11306 -3.10115 -0.01292 -0.01527 3.07296 3.12514 -0.03343 -0.01721 3.10740 3.14036 0.00460 -0.00047 -3.13623 3.13634 0.00396 0.02470 -3.10768 -0.00934 -3.13089 3.10969 -0.01187 3.06976 0.02388 -0.05428 -3.10016 0.01227 -3.13466 -3.13533 0.00092 -3.06270 0.07268 -0.01224 3.12314 -3.10359 0.01821 0.02889 -3.13249 -0.01804 3.12762 3.12286 -0.01467 -0.00711 3.12449 -3.09571 0.03589 -0.00606 -3.14129 3.14084 0.00561 -0.00468 -3.13597 3.13283 0.00154 0.01721 -3.13469 -3.11435 0.01694 3.09819 -0.03035 0.01172 -3.11682 -3.10333 0.04178 -0.01240 3.13271 0.00048 -3.13415 3.12908 -0.00555 0.00080 -3.13572 3.13878 0.00226 3.13165 -0.01676 -0.01219 3.12258 -3.13231 0.00433 0.01153 -3.13502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000017 0.008135 0.002026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.827032e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 5 5 6 6 7 8 8 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 33 19 18 28 7 7 9 11 10 11 31 9 10 14 12 15 13 20 21 16 17 19 34 22 35 18 36 23 37 24 22 25 38 26 39 40 24 41 42 27 43 27 44 45 29 30 32 46 33 47 32 33 48 49 1.8209 1.4288 1.4013 1.2947 1.2941 1.3528 1.3884 1.3842 1.3533 1.4742 1.4541 1.4502 1.4302 1.4896 1.4312 1.4875 1.4214 1.4223 1.4183 1.4209 1.393 1.0922 1.3956 1.0935 1.4073 1.0937 1.4097 1.0933 1.4097 1.4254 1.4094 1.0945 1.4114 1.0952 1.0937 1.4142 1.0949 1.0939 1.4155 1.0953 1.414 1.0953 1.0955 1.4197 1.4183 1.4052 1.093 1.403 1.0933 1.4136 1.4154 1.093 1.0928 -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 = -0.0001|-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 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 18 9 10 3 3 4 9 9 10 5 5 8 6 6 8 5 5 6 9 9 20 11 11 16 8 8 19 10 10 22 13 13 18 13 13 23 2 2 16 1 1 14 12 12 25 12 12 26 15 15 19 17 17 24 18 18 23 20 20 27 21 21 27 25 25 26 2 2 29 28 28 32 28 28 33 7 7 32 29 29 31 30 30 31 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 28 11 11 4 31 31 10 14 14 8 12 12 8 15 15 6 13 13 20 21 21 16 17 17 19 34 34 22 35 35 18 36 36 23 37 37 16 24 24 14 22 22 25 38 38 26 39 39 19 40 40 24 41 41 23 42 42 27 43 43 27 44 44 26 45 45 29 30 30 32 46 46 33 47 47 32 33 33 31 48 48 31 49 49 121.2302 119.3112 116.8346 123.7838 118.0992 118.1169 116.0438 124.7478 119.1735 120.268 116.0948 123.6365 122.1324 118.3974 119.456 125.0478 116.5836 118.3598 118.9857 122.0281 118.9105 119.6911 120.5723 119.7366 119.07 120.4543 120.4534 120.5931 117.9372 121.4575 119.114 118.8057 122.0728 120.0321 118.4956 121.4713 121.5113 116.4307 121.8455 119.2986 118.1255 122.5738 120.5851 118.6704 120.7445 120.395 120.1175 119.4178 119.0077 121.0968 119.8855 120.6395 119.9418 119.418 118.6184 119.5182 121.8624 120.1326 119.816 120.051 120.2461 119.6616 120.0898 119.7102 120.1422 120.1449 123.7797 115.2591 120.8916 119.3418 120.5203 120.1336 119.7884 118.7421 121.4692 119.1605 119.2427 121.5966 119.3644 121.3611 119.2733 119.0101 121.5958 119.3935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 28 28 18 18 11 11 9 9 11 11 10 10 3 3 4 4 10 10 14 14 9 9 14 14 9 9 10 10 5 5 8 8 6 6 8 8 5 5 6 6 9 9 21 21 9 9 20 20 11 11 17 17 11 11 16 16 8 8 34 34 10 10 35 35 13 13 36 36 13 13 37 37 2 2 16 16 1 1 14 14 12 12 38 38 12 12 39 39 17 17 41 41 20 20 43 43 21 21 44 44 2 2 30 30 2 2 29 29 28 28 46 46 28 28 47 47 7 7 33 33 7 7 32 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 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 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 18 18 28 28 9 9 11 11 10 10 11 11 31 31 31 31 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 33 33 33 33 32 32 32 32 33 33 33 16 24 29 30 8 12 6 13 8 15 5 13 32 33 32 33 5 12 5 12 6 15 6 15 19 34 19 34 20 21 20 21 22 35 22 35 16 17 16 17 25 38 25 38 26 39 26 39 18 36 18 36 23 37 23 37 1 22 1 22 19 40 19 40 2 24 2 24 24 41 24 41 23 42 23 42 15 40 15 40 27 43 27 43 27 44 27 44 18 42 18 42 26 45 26 45 25 45 25 45 32 46 32 46 33 47 33 47 31 48 31 48 31 49 31 49 29 48 29 48 30 49 30 49.6582 -135.5462 20.1184 -162.8985 3.5104 -176.1955 2.3501 -178.7451 1.7042 -176.9138 -4.9308 176.1821 -1.1854 178.9404 178.9019 -0.9724 -6.1734 173.5094 171.6529 -8.6643 3.5589 -177.8373 -174.3956 4.2082 179.0968 -2.6108 -3.1399 175.1524 -38.0638 138.737 142.2412 -40.958 176.2887 -2.4584 -2.3673 178.8856 -1.9626 178.0884 177.0186 -2.9304 178.4917 -1.4682 1.59 -178.37 -177.6719 -0.7253 -0.8688 176.0778 179.0733 -1.8987 -0.9772 178.0508 179.9185 0.2649 -0.0306 -179.6841 179.6956 0.2263 1.4033 -178.066 -0.5328 -179.3844 178.1696 -0.682 175.8755 1.3626 -3.1194 -177.6322 0.698 -179.6081 -179.659 0.0349 -175.4816 4.1597 -0.7049 178.9364 -177.8178 1.048 1.6574 -179.4767 -1.0319 179.1997 178.9272 -0.8412 -0.4098 179.0177 -177.3777 2.0498 -0.3386 -179.9711 179.9659 0.3334 -0.2661 -179.6754 179.5017 0.0924 0.9841 -179.6066 -178.441 0.9683 177.4962 -1.7497 0.6759 -178.57 -177.7905 2.4067 -0.7126 179.4846 0.023 -179.5728 179.2718 -0.324 0.0467 -179.6654 179.8439 0.1318 179.4333 -0.9623 -0.6955 178.9088 -179.4693 0.2492 0.6597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437.7494999999996 AuxInfo=1/0/N:27,25,26,23,20,21,17,24,22,32,33,29,30,15,16,14,12,13,19,31,28,18,8,10,9,11,1,6,5,7,3,4,2/E:(2,3)(5,6)(10,11)(12,13)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,29.2,31.1,32.1/rA:49ClOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s5s8;s6s8;s5s6;s9;s11;s8;s10;s13;s13;s2s16;s1s14;s12;s12;s15s19;s17;s18s23;s20;s21;s25s26;s2;s28;s28;s7;s29s31;s30s31;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s29;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.441042 0.000000 13.514059 6.285500 0.000000 14.713140 6.235147 2.162279 0.000000 6.405109 5.149482 7.860006 8.829692 0.000000 5.894476 6.074664 9.985771 10.877142 2.427087 0.000000 13.738020 5.597194 1.222129 1.221600 7.842844 9.898637 0.000000 4.001778 7.459513 10.008560 11.086340 2.426333 2.454100 10.098248 0.000000 5.219344 6.440097 8.590928 9.659216 1.334209 2.796769 8.676698 1.447042 0.000000 4.505544 7.248061 10.602723 11.598282 2.782586 1.389641 10.607629 1.424827 2.442577 0.000000 6.654823 4.943753 8.666829 9.535957 1.403497 1.341457 8.559254 2.758509 2.353150 2.339493 0.000000 5.503138 7.031894 8.092166 9.231135 2.409174 4.280265 8.280791 2.554329 1.484492 3.822593 3.705002 0.000000 8.121501 3.703940 8.187671 8.894372 2.455568 2.441252 7.953997 4.243563 3.682270 3.709610 1.485724 4.860929 0.000000 2.682236 8.834608 10.955422 12.103614 3.744948 3.740037 11.123477 1.423945 2.537280 2.457914 4.181159 3.018542 5.666553 0.000000 3.975324 8.477219 12.023498 13.026639 4.217220 2.428245 12.034887 2.477203 3.770512 1.434709 3.645182 5.028920 4.869208 2.839709 0.000000 9.047444 2.445774 7.084052 7.603292 2.849304 3.679645 6.727841 5.067550 4.170548 4.817390 2.499829 5.031041 1.404015 6.468290 6.078562 0.000000 8.748696 4.166561 9.070796 9.759726 3.714271 2.887598 8.822858 5.116057 4.828717 4.262333 2.505504 6.107832 1.405759 6.496853 5.132203 2.435279 0.000000 10.389830 1.410635 6.998004 7.294915 4.227890 4.816725 6.502665 6.426111 5.556321 6.061770 3.764095 6.376616 2.397200 7.837086 7.238253 1.395445 2.761361 0.000000 1.721564 9.796008 12.267427 13.408982 4.834589 4.173770 12.422104 2.409195 3.764646 2.784437 4.959736 4.390121 6.415525 1.373573 2.415833 7.383618 7.032480 8.707332 0.000000 6.364149 7.173059 7.237693 8.619088 3.057629 5.119676 7.605449 3.608959 2.498765 4.798218 4.386525 1.402193 5.338104 4.021942 6.017949 5.374323 6.546502 6.605516 5.362742 0.000000 5.393580 7.793542 8.750814 9.709606 3.465940 5.128297 8.875231 3.198843 2.498380 4.512967 4.677560 1.403653 5.844267 3.262456 5.553879 5.921803 7.130001 7.262189 4.549404 2.434385 0.000000 2.698625 9.655771 12.778111 13.854560 5.047791 3.678877 12.860041 2.828621 4.272837 2.426473 4.765443 5.251512 6.099451 2.454730 1.370656 7.236148 6.461897 8.463244 1.425708 6.247627 5.567416 0.000000 10.146737 3.649098 8.985767 9.497924 4.863194 4.274041 8.631894 6.479757 6.074707 5.655391 3.791787 7.257577 2.432994 7.874254 6.492638 2.817629 1.398929 2.393969 8.429699 7.590042 8.273744 7.836122 0.000000 10.917507 2.371704 8.001446 8.311077 5.090803 5.095220 7.526363 7.063130 6.400505 6.449630 4.305656 7.392313 2.819980 8.486132 7.453653 2.459832 2.428430 1.399447 9.202881 7.632926 8.351170 8.762338 1.396698 0.000000 7.021350 8.059702 7.112425 8.526556 4.371934 6.485790 7.586228 4.811998 3.779683 6.092942 5.738409 2.420256 6.630442 4.964236 7.252186 6.505925 7.875381 7.671195 6.285240 1.398030 2.802514 7.331646 8.857768 8.783337 0.000000 6.162521 8.609874 8.637914 9.618773 4.663146 6.491228 8.849589 4.514033 3.778330 5.871568 5.960757 2.420235 7.039808 4.376085 6.873995 6.959490 8.362125 8.237173 5.612490 2.802368 1.396646 6.765266 9.444771 9.408054 2.424077 0.000000 6.931009 8.734670 7.853999 9.044987 5.030727 7.072733 8.232652 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7.313623 7.647480 2.172827 3.921827 8.607867 9.061101 8.644273 1.095285 3.440388 2.180800 6.463749 5.855953 6.717821 5.745278 5.468016 6.384359 5.670114 9.253561 5.270937 8.852857 2.513583 5.016051 9.657676 10.138475 9.446840 0.000000 6.309347 9.774144 10.004458 10.650939 5.730786 7.357272 10.048815 5.237119 4.717192 6.604563 6.950344 3.448400 8.104115 4.889654 7.443398 8.113736 9.393174 9.405503 5.982097 3.918927 2.173032 7.185255 10.519362 10.539082 3.440819 1.095332 2.179910 9.478491 9.168516 9.881788 9.652407 9.260579 9.967761 4.053681 8.471318 7.246655 9.588948 5.013099 2.491674 8.056804 11.502279 11.513853 4.347838 0.000000 8.079528 9.216760 8.077311 8.680480 6.112128 8.239313 8.187777 6.379342 5.427519 7.752825 7.490732 3.938786 8.377413 6.320228 8.832376 8.016033 9.778839 9.152375 7.597874 3.440662 3.442411 8.773934 10.718202 10.449637 2.181941 2.180625 1.095482 8.584480 8.165297 8.767326 8.084091 7.905460 8.527019 5.469217 9.835581 6.990474 10.200202 4.351699 4.340303 9.742389 11.780299 11.320192 2.514038 2.513306 0.000000 10.405421 2.763116 4.837539 5.777912 4.403187 5.648220 4.658552 6.559477 5.529827 6.565979 4.485710 5.970339 3.682945 7.781805 7.823611 2.727434 4.417969 2.688742 8.807148 5.270986 7.350837 8.855738 4.397206 3.635989 6.180865 8.024699 7.521800 2.187788 1.093008 3.459100 3.427391 2.170519 3.937160 8.042350 8.078866 2.709404 5.337920 4.220708 8.027591 9.827485 5.315792 4.156742 6.027725 9.100499 8.304515 0.000000 13.320452 2.561074 5.786980 4.860900 6.834671 8.365377 4.672111 9.263704 7.988554 9.365622 7.083139 8.058982 6.079325 10.539285 10.713621 4.688063 6.733793 3.956532 11.696572 7.312685 9.084536 11.800567 6.227537 4.889303 7.736694 9.419063 8.806469 2.167541 3.447262 1.093299 3.433136 3.929331 2.182932 10.697067 10.950519 4.464080 7.819847 6.627392 9.754012 12.819562 7.039236 4.786099 7.439078 10.316522 9.314442 4.346189 0.000000 11.336575 4.661583 2.427536 3.972189 5.900538 7.596440 2.687258 7.848134 6.691368 8.224437 6.421407 6.625370 5.971395 8.820915 9.508872 4.987537 6.868402 5.059326 9.973628 5.487317 7.903512 10.314031 6.918873 6.090995 5.904569 8.195916 7.310075 3.440955 2.183530 3.929078 2.168860 1.093033 3.448885 8.790671 9.948781 4.540455 7.726004 4.480456 8.803172 11.316265 7.816678 6.460916 5.332866 9.264445 7.837743 2.522742 5.022079 0.000000 14.062069 4.563714 3.978235 2.434007 7.890554 9.796279 2.692719 10.222216 8.837897 10.601992 8.452554 8.558791 7.696539 11.331794 12.007034 6.291277 8.557273 5.848802 12.602291 7.470617 9.540675 12.936687 8.219836 6.929172 7.515740 9.566774 8.625097 3.443321 3.936714 2.183870 2.171603 3.449329 1.092839 11.272350 12.403138 5.773911 9.622309 6.795843 10.406652 13.999392 9.092522 6.900451 6.883153 10.463144 8.897932 5.029608 2.546303 4.333787 0.000000 0.1680502 0.0608930 0.0476946 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= 337 337 337 337 337 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 142518 LenC2= 20962 LenP2D= 62980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 4.74D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 348 348 348 348 348 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1847.84574924746 -1847.92334221301 -0.077592965550 -1848.33191991405 -0.408577701037 -1848.35076312545 -0.018843211395 -1848.37127012439 -0.020506998949 -1848.37713936196 -0.005869237570 -1848.37766938704 -0.000530025075 -1848.37778558062 -0.000116193581 -1848.37781713733 -0.000031556707 -1848.37824630097 -0.000429163647 -1848.37826989177 -0.000023590797 -1848.37826284501 0.000007046759 -1848.37827084458 -0.000007999564 -1848.37827115287 -0.000000308293 -1848.37827117849 -0.000000025617 -1848.37827117966 -0.000000001176 -1848.37827117967 -0.000000000012 -1848.37827117968 -0.000000000008 -1848.37827118 18 1.842014628749e+03 -1.048498555673e+04 3.715536359794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433788 IEndB= 433788 NGot= 402653184 MDV= 402373307 LenX= 402373307 LenY= 402235966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18147981e+00 1.09944757e+00 1.51324819e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038350330 -0.026003252 -0.000792324 -0.003949604 0.008607466 0.003698244 -0.029707618 -0.049038463 -0.078616811 0.076911531 -0.020654686 0.056345986 0.011694068 0.012051841 0.000089467 -0.005838106 0.006661259 -0.000214202 -0.038091529 0.055761649 0.017580556 0.000048078 -0.007137392 0.001686185 -0.006108174 -0.002729507 0.000189092 0.003898270 0.016273546 -0.000540451 0.001160987 -0.010068604 -0.000967683 -0.002363537 0.011519778 0.000221303 -0.013259776 -0.008863365 -0.000829798 0.015325989 -0.007823561 -0.000138510 0.017914353 0.010692757 0.000183124 0.003363068 -0.005534544 0.001303550 -0.009207529 0.007954958 -0.003156346 0.005635192 0.005464961 0.003984266 0.013839738 0.022069830 0.000337376 0.004340941 0.003055244 -0.005552857 -0.005332430 0.001092908 0.003882264 -0.013538981 -0.006311606 0.000145519 -0.003648826 0.010402003 -0.004967637 0.002532793 0.001667874 0.000268295 0.005625291 -0.003492615 -0.008875681 -0.002603880 -0.006553748 0.008875190 0.001500989 -0.011400044 0.000894355 0.009196014 0.000009955 0.010143271 -0.006238465 0.003569075 -0.002831944 -0.001920066 0.000356268 -0.001136635 -0.006682650 0.009880500 0.003469167 0.003447917 -0.012310551 -0.009412359 0.013885256 -0.010515648 0.003252892 -0.001201914 0.000036889 -0.000172385 0.000732139 0.000298699 -0.000103498 -0.002172185 0.000215282 -0.000394985 -0.000907341 -0.002136536 0.000815236 0.000520029 0.002473482 -0.001947046 -0.001801241 0.002051431 0.002999322 -0.001007245 0.000374776 -0.000050569 -0.000232849 0.002494865 -0.001265347 0.002967434 0.000601896 0.000901436 0.001756875 -0.001751807 -0.002915072 -0.000963280 -0.002198802 0.003285965 0.000699153 -0.003921242 0.000070410 -0.000940876 0.000572490 -0.000760569 -0.000668830 0.001688001 0.000969733 0.001445038 0.000831028 0.002052787 -0.001703880 -0.000284738 -0.002002281 0.078616811 0.014520854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1848.40565450621 -1848.40568756735 -0.000033061138 -1848.40568744444 0.000000122909 -1848.40568770919 -0.000000264751 -1848.40568771547 -0.000000006276 -1848.40568778073 -0.000000065262 -1848.40568778355 -0.000000002827 -1848.40568778365 -0.000000000091 -1848.40568778366 -0.000000000015 -1848.40568778 9 1.840471548841e+03 -1.045092553949e+04 3.699405897971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433788 IEndB= 433788 NGot= 402653184 MDV= 402373307 LenX= 402373307 LenY= 402235966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721364 -18.829383 -18.794027 -18.793817 -14.205671 -14.022660 -14.021220 -10.003425 -9.992793 -9.991925 -9.987562 -9.986152 -9.975242 -9.973703 -9.957058 -9.948153 -9.945461 -9.944083 -9.942852 -9.939267 -9.938706 -9.938589 -9.938490 -9.936239 -9.929208 -9.928414 -9.927735 -9.925992 -9.925706 -9.925081 -9.923740 -9.923181 -9.920404 -9.200348 -7.026162 -7.012424 -7.011928 -1.102333 -1.010806 -0.946705 -0.927938 -0.844035 -0.831096 -0.821438 -0.803649 -0.795014 -0.780105 -0.746723 -0.735183 -0.718276 -0.715218 -0.703400 -0.697223 -0.693286 -0.684203 -0.643211 -0.630060 -0.613923 -0.594040 -0.589683 -0.575452 -0.567938 -0.558051 -0.550379 -0.537047 -0.518992 -0.513164 -0.491705 -0.485159 -0.480981 -0.464627 -0.463415 -0.462153 -0.458876 -0.445136 -0.432785 -0.429633 -0.427156 -0.426148 -0.422721 -0.421050 -0.413335 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74384 1.22401 0.97474 1.01009 1.08996 0.92914 1.78985 1.79617 1.80140 0.22827 0.22772 0.22788 0.75956 0.84058 0.90109 0.71203 0.82928 0.95548 1.13227 0.85940 0.94037 0.91003 1.08353 1.13028 1.23500 0.28154 0.30002 0.42037 1.13276 0.85884 0.99020 0.93023 1.18142 1.19539 0.91012 0.39258 0.39747 0.23040 1.13276 0.85883 0.99044 0.93054 0.94583 1.17400 1.16663 0.26494 0.38477 0.36903 1.15972 0.83024 0.88232 0.76580 1.12547 0.94816 0.86096 0.26046 -0.05203 0.28716 1.15974 0.83022 0.88562 0.76459 0.92804 1.14876 0.85063 -0.10308 0.27824 0.27684 1.15966 0.83047 0.89408 0.64690 0.96282 0.98953 0.95645 0.18069 0.22786 0.13122 1.17431 0.81380 0.74956 0.46328 0.90554 0.91475 0.79770 -0.04681 -0.18440 0.19688 1.17443 0.81371 0.76904 0.43958 0.88809 0.92035 0.74558 0.08064 -0.09828 0.21244 1.17437 0.81381 0.76496 0.38788 0.90308 0.89947 0.77867 -0.06313 0.10042 0.20804 1.17441 0.81390 0.77593 0.38580 0.90681 0.87457 0.76902 0.08060 0.20169 0.21926 1.17434 0.81381 0.75190 0.46180 0.90046 0.88729 0.82006 -0.12127 -0.09923 0.08498 1.17436 0.81378 0.75481 0.48278 0.89984 0.91969 0.78319 -0.16008 -0.21814 0.20317 1.17433 0.81391 0.74980 0.56507 0.89040 0.96039 0.77729 -0.01630 0.19954 0.18985 1.17439 0.81397 0.75574 0.56054 0.89891 0.95524 0.75610 0.03086 0.16799 0.21406 1.17431 0.81390 0.74786 0.58056 0.90056 0.96157 0.77276 0.08586 0.22210 0.23514 1.17437 0.81398 0.75250 0.58170 0.95281 0.90949 0.75039 0.14424 0.08998 0.22062 1.17444 0.81393 0.77013 0.33414 0.77329 0.93599 0.82644 0.00319 -0.15330 0.18982 1.17449 0.81392 0.74633 0.69152 0.83144 0.88313 0.81953 -0.01688 -0.01671 0.23448 1.17441 0.81396 0.75525 0.56271 0.88232 0.92195 0.79922 0.14575 0.08240 0.23099 1.17439 0.81396 0.75227 0.56632 0.89710 0.90734 0.80632 0.22388 0.07152 0.18864 1.17440 0.81405 0.75651 0.53678 0.94891 0.89641 0.76419 0.15319 -0.06390 0.22072 1.17441 0.81411 0.75507 0.52808 0.90546 0.94514 0.75626 -0.07045 0.14567 0.23903 1.17437 0.81407 0.75285 0.56250 0.94059 0.90937 0.76922 0.12900 0.10190 0.23196 1.17441 0.81412 0.75520 0.53444 0.90365 0.90498 0.79657 0.15637 0.01716 0.17462 1.17441 0.81413 0.75478 0.52914 0.88972 0.90858 0.80769 0.07709 0.06783 0.21353 1.17444 0.81414 0.75769 0.54011 0.87895 0.92884 0.78781 0.03714 0.14931 0.16269 1.17450 0.81400 0.78152 0.31942 0.86267 0.76549 0.88955 0.02809 0.02671 -0.00931 1.17432 0.81412 0.74955 0.53101 0.88921 0.87492 0.87255 0.19185 0.13627 0.07355 1.17434 0.81409 0.74955 0.56397 0.85264 0.86530 0.91209 0.12006 0.11185 0.18768 1.17436 0.81404 0.76566 0.36002 0.87534 0.80514 0.90320 -0.00626 0.03941 -0.11122 1.17439 0.81403 0.75539 0.56717 0.83586 0.85469 0.91996 0.11971 0.14864 0.16478 1.17439 0.81407 0.75709 0.55378 0.87524 0.86116 0.87492 0.18081 0.14569 0.09589 0.50969 0.19257 0.51044 0.21843 0.50609 0.18132 0.51037 0.20949 0.51257 0.22943 0.51631 0.21710 0.51033 0.22499 0.51485 0.25020 0.51075 0.22601 0.51475 0.24731 0.51526 0.24982 0.51502 0.24793 0.51063 0.21242 0.50956 0.22158 0.50635 0.20670 0.50637 0.20427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.041103 -0.292813 -0.219409 -0.217775 -0.068252 -0.019606 0.020309 0.215390 0.054420 0.032436 -0.201990 0.325844 0.346593 -0.304290 -0.327808 -0.494617 -0.390093 0.331925 -0.161260 -0.368942 -0.401741 -0.201265 -0.192780 -0.385827 -0.231528 -0.236894 -0.231112 0.347357 -0.307342 -0.351583 0.380317 -0.354617 -0.333035 0.297738 0.271130 0.312591 0.280143 0.258000 0.266591 0.264681 0.234952 0.263236 0.237944 0.234916 0.237046 0.276956 0.268858 0.286950 0.289359 0.00000 -1.82550255e+00 1.19472751e+00 6.92833376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6400 3.0367 1.7610 5.8182 -218.5440 -183.3326 -201.8727 20.3358 11.2623 -14.0047 -17.2942 17.9171 -0.6229 20.3358 11.2623 -14.0047 -95.1334 69.6936 84.5819 -45.7420 218.2707 138.5716 35.3923 17.6503 64.6136 -17.6915 -21361.2042 -6253.8728 -1166.1758 393.4656 665.7713 137.1330 -353.2998 93.5106 -169.3131 -4839.0792 -3612.3326 -1473.5932 -443.3423 98.8121 39.2780 0 -1848.4056878 7.38E-9 3.598E-5 -12.8578175,13.3209444,-0.4631269,15.1191382,8.3732283,-10.4121304 C01 [X(C26H16Cl1N3O3)] -1.8255026 1.1947275 0.6928334 @ -0.000021305 -0.000017035 -0.000002904 0.000000354 -0.000018508 0.000022775 0.000037867 0.000019197 0.000076856 -0.000066983 0.000018990 -0.000058900 -0.000013453 -0.000079437 0.000038239 0.000076264 -0.000056534 0.000011046 -0.000030725 0.000055624 0.000021066 0.000013499 0.000032551 0.000020268 0.000061045 0.000050292 -0.000038180 -0.000036837 -0.000042550 -0.000006265 -0.000086363 0.000121365 -0.000048735 -0.000013076 -0.000022656 0.000016687 0.000010123 -0.000007230 0.000015273 -0.000025366 -0.000022673 0.000007064 0.000011755 0.000015830 0.000004301 -0.000001782 -0.000014525 -0.000007595 -0.000004495 -0.000012650 0.000020551 -0.000017775 0.000036184 -0.000017136 0.000068906 0.000054720 0.000015365 -0.000012325 0.000026439 -0.000000896 0.000000889 -0.000003554 -0.000011213 -0.000043542 -0.000013825 -0.000008028 0.000004587 -0.000003303 -0.000000515 0.000011816 -0.000006849 0.000006284 -0.000010393 -0.000021592 0.000004776 -0.000012449 0.000018545 -0.000003727 0.000021446 0.000003157 -0.000012807 0.000008580 -0.000007745 -0.000027155 0.000008186 -0.000032570 -0.000026453 0.000029888 -0.000018103 0.000021179 0.000119505 -0.000208346 -0.000093161 -0.000051872 0.000090256 0.000041761 -0.000061459 0.000078743 0.000018987 -0.000008511 0.000005359 -0.000004987 0.000009869 0.000002678 0.000004879 0.000010440 -0.000001726 0.000008670 0.000007586 0.000005274 -0.000003718 0.000000950 -0.000003914 0.000000962 0.000001439 0.000000322 0.000002981 0.000008394 0.000003996 0.000005824 -0.000000879 -0.000000123 0.000010132 -0.000002768 -0.000000529 -0.000004321 -0.000001629 0.000003772 -0.000002774 0.000001298 -0.000003519 -0.000004534 -0.000007658 0.000000318 -0.000003660 -0.000002635 0.000004324 0.000008500 -0.000000397 -0.000008179 -0.000006639 0.000004483 -0.000008772 -0.000005470 0.000005509 -0.000011492 -0.000004650 437.7494999999996 AuxInfo=1/0/N:27,25,26,23,20,21,17,24,22,32,33,29,30,15,16,14,12,13,19,31,28,18,8,10,9,11,1,6,5,7,3,4,2/E:(2,3)(5,6)(10,11)(12,13)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,29.2,31.1,32.1/rA:49ClOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s5s8;s6s8;s5s6;s9;s11;s8;s10;s13;s13;s2s16;s1s14;s12;s12;s15s19;s17;s18s23;s20;s21;s25s26;s2;s28;s28;s7;s29s31;s30s31;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s29;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000206384 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C26H16ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 437.7494999999996 0 1 AuxInfo=1/0/N:27,25,26,23,20,21,17,24,22,32,33,29,30,15,16,14,12,13,19,31,28,18,8,10,9,11,1,6,5,7,3,4,2/E:(2,3)(5,6)(10,11)(12,13)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,29.2,31.1,32.1/rA:49ClOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s5s8;s6s8;s5s6;s9;s11;s8;s10;s13;s13;s2s16;s1s14;s12;s12;s15s19;s17;s18s23;s20;s21;s25s26;s2;s28;s28;s7;s29s31;s30s31;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s29;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22739.inp" -scrdir="/scratch/" chk=000206384-Freq.chk nprocshared=4 mem=3GB #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 000206384 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000037 0.076680 0.024491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.001315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3062.6424411845 370 868 370 117 117 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437.7494999999996 AuxInfo=1/0/N:27,25,26,23,20,21,17,24,22,32,33,29,30,15,16,14,12,13,19,31,28,18,8,10,9,11,1,6,5,7,3,4,2/E:(2,3)(5,6)(10,11)(12,13)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,29.2,31.1,32.1/rA:49ClOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s5s8;s6s8;s5s6;s9;s11;s8;s10;s13;s13;s2s16;s1s14;s12;s12;s15s19;s17;s18s23;s20;s21;s25s26;s2;s28;s28;s7;s29s31;s30s31;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s29;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.599179 0.000000 12.980176 6.396574 0.000000 14.345230 6.360643 2.283446 0.000000 6.524601 5.118614 7.831548 8.729028 0.000000 6.015991 6.169468 9.789326 10.787294 2.432535 0.000000 13.312802 5.665872 1.294710 1.294055 7.741495 9.734787 0.000000 4.114461 7.496756 9.709517 10.836755 2.434603 2.480879 9.813090 0.000000 5.336710 6.429463 8.453549 9.462478 1.352774 2.829135 8.484284 1.454077 0.000000 4.635422 7.318980 10.297768 11.406690 2.779117 1.384245 10.347615 1.450230 2.463582 0.000000 6.766962 4.986969 8.569308 9.470340 1.388433 1.353306 8.446804 2.766807 2.365743 2.332135 0.000000 5.678735 6.927346 8.024303 8.968861 2.412830 4.312781 8.083146 2.594798 1.489631 3.866509 3.702883 0.000000 8.227709 3.757615 8.203935 8.941064 2.447187 2.440570 7.946976 4.252694 3.698219 3.697730 1.487469 4.853321 0.000000 2.781839 8.870495 10.536415 11.761732 3.764601 3.763350 10.745081 1.430237 2.555505 2.484127 4.190947 3.100455 5.674800 0.000000 4.092705 8.577953 11.617034 12.798462 4.210204 2.418439 11.715635 2.488539 3.783033 1.431197 3.638600 5.074059 4.856486 2.852678 0.000000 9.176268 2.474664 7.101793 7.639214 2.811667 3.727188 6.711081 5.085076 4.163548 4.844864 2.512814 4.967882 1.418336 6.486511 6.119212 0.000000 8.851407 4.233548 9.183691 9.909826 3.753920 2.853845 8.913663 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8.653785 9.133687 4.684352 3.614129 4.547693 9.185328 8.587155 10.109473 9.908529 8.984615 10.449586 0.000000 4.967317 8.685127 12.155876 13.309393 4.815354 2.614393 12.216308 3.467747 4.632717 2.170391 3.960456 6.007672 4.930228 3.945838 1.093530 6.294676 4.843668 7.328325 3.436646 7.095237 6.517528 2.176298 6.148923 7.291772 8.396503 7.917837 8.761284 9.292283 8.948852 10.555357 11.112477 9.939916 11.407477 5.037014 0.000000 8.945798 2.750924 6.481666 6.996524 2.424281 4.045161 6.093757 4.852299 3.694199 4.930887 2.703037 4.214908 2.168557 6.184062 6.308122 1.093668 3.439026 2.193445 7.272547 3.945705 5.442224 7.352510 3.923114 3.460235 5.021556 6.259858 6.090275 2.915308 2.936113 3.986850 4.813029 4.001189 4.826290 6.496064 6.659125 0.000000 8.339995 5.326663 10.074970 10.909145 4.089905 2.489258 9.878945 4.951610 5.012467 3.806997 2.717943 6.410672 2.167151 6.236928 4.388858 3.436287 1.093322 3.901027 6.548991 6.923041 7.459236 5.777624 2.189064 3.451930 8.303937 8.754196 9.133195 6.226702 6.170081 7.539541 8.555188 7.443491 8.612699 7.130111 3.976573 4.325681 0.000000 7.374332 5.657585 5.896759 6.994869 2.618060 4.895684 6.016575 4.004112 2.690489 4.930259 3.870488 2.170551 4.498811 4.777208 6.270753 4.143808 5.868411 5.311098 6.107853 1.094516 3.435305 6.774842 6.739630 6.516428 2.182107 3.918093 3.444699 5.129391 4.423596 5.872205 5.360956 4.562065 5.978722 4.571782 7.047427 3.250278 6.392132 0.000000 4.664314 8.643919 10.114958 10.923580 3.945958 5.063666 10.129188 2.945515 2.779839 4.216134 4.914987 2.187612 6.230767 2.737234 5.008547 6.589066 7.374964 7.963699 3.847095 3.445033 1.095227 4.867064 8.620594 8.894526 3.920842 2.170309 3.437230 8.632104 8.333799 9.333224 9.429646 8.759229 9.715200 2.299303 6.010960 5.955087 7.401293 4.343067 0.000000 2.904228 10.731168 13.331239 14.634586 6.139370 4.587911 13.539091 3.949018 5.400099 3.454277 5.763315 6.400733 7.022827 3.450098 2.172644 8.263889 7.210330 9.457211 2.186621 7.625764 6.483902 1.093677 8.569145 9.616224 8.710970 7.738266 8.763959 11.149007 10.662860 12.349092 12.606928 11.452755 13.037064 4.343000 2.531145 8.381556 6.436151 7.852147 5.795197 0.000000 10.849676 4.582293 10.096805 10.643147 5.876452 4.913894 9.721881 7.291265 7.053898 6.278915 4.697950 8.288791 3.444162 8.642712 6.913752 3.924855 2.174159 3.420986 9.052583 8.502046 9.436451 8.302156 1.094912 2.172508 9.792268 10.609872 10.777698 5.728181 5.982206 6.934021 8.311363 7.351396 8.144640 9.459305 6.437010 5.017937 2.527064 7.789415 9.517108 8.930878 0.000000 12.127779 2.606482 8.467522 8.642077 6.160599 6.190337 7.880080 8.185683 7.501106 7.543436 5.422593 8.407234 3.935205 9.605120 8.515783 3.442805 3.454307 2.168653 10.322389 8.246457 9.623292 9.859395 2.197623 1.093851 9.333719 10.563729 10.441803 3.801342 4.426599 4.788054 6.441968 5.762345 6.044778 10.217343 8.292646 4.353256 4.372736 7.425305 9.938709 10.657098 2.529518 0.000000 8.520234 7.282004 5.698937 6.554983 4.928761 7.261159 5.876211 5.912861 4.680259 7.098905 6.273739 3.448715 6.880925 6.276223 8.361973 6.308945 8.282248 7.313623 7.647480 2.172827 3.921826 8.607866 9.061101 8.644273 1.095285 3.440388 2.180798 6.463749 5.855954 6.717821 5.745279 5.468017 6.384359 5.670113 9.253560 5.270938 8.852857 2.513583 5.016051 9.657676 10.138476 9.446840 0.000000 6.309347 9.774145 10.004459 10.650940 5.730786 7.357273 10.048815 5.237120 4.717192 6.604563 6.950344 3.448401 8.104115 4.889653 7.443398 8.113736 9.393175 9.405503 5.982098 3.918928 2.173032 7.185255 10.519362 10.539081 3.440819 1.095332 2.179911 9.478492 9.168516 9.881788 9.652408 9.260579 9.967761 4.053681 8.471318 7.246656 9.588947 5.013099 2.491674 8.056804 11.502279 11.513853 4.347838 0.000000 8.079528 9.216760 8.077310 8.680479 6.112128 8.239313 8.187776 6.379343 5.427518 7.752825 7.490732 3.938787 8.377412 6.320228 8.832376 8.016033 9.778839 9.152375 7.597874 3.440662 3.442411 8.773933 10.718201 10.449636 2.181941 2.180625 1.095482 8.584480 8.165297 8.767326 8.084091 7.905460 8.527018 5.469217 9.835581 6.990473 10.200202 4.351698 4.340303 9.742389 11.780299 11.320191 2.514037 2.513306 0.000000 10.405422 2.763116 4.837540 5.777913 4.403188 5.648220 4.658552 6.559477 5.529828 6.565979 4.485711 5.970340 3.682945 7.781806 7.823611 2.727434 4.417969 2.688742 8.807148 5.270986 7.350838 8.855738 4.397206 3.635989 6.180866 8.024699 7.521801 2.187788 1.093008 3.459100 3.427391 2.170519 3.937160 8.042350 8.078866 2.709404 5.337920 4.220709 8.027592 9.827485 5.315792 4.156741 6.027726 9.100500 8.304516 0.000000 13.320452 2.561074 5.786980 4.860900 6.834671 8.365377 4.672111 9.263704 7.988554 9.365622 7.083139 8.058982 6.079325 10.539285 10.713621 4.688063 6.733793 3.956533 11.696572 7.312685 9.084537 11.800567 6.227538 4.889304 7.736694 9.419063 8.806468 2.167542 3.447262 1.093299 3.433136 3.929331 2.182932 10.697066 10.950519 4.464079 7.819848 6.627392 9.754012 12.819561 7.039237 4.786100 7.439078 10.316523 9.314441 4.346189 0.000000 11.336574 4.661583 2.427537 3.972189 5.900537 7.596439 2.687259 7.848134 6.691367 8.224436 6.421406 6.625370 5.971394 8.820914 9.508871 4.987536 6.868401 5.059326 9.973627 5.487317 7.903512 10.314031 6.918872 6.090994 5.904569 8.195916 7.310074 3.440955 2.183530 3.929078 2.168860 1.093033 3.448885 8.790670 9.948780 4.540454 7.726003 4.480456 8.803171 11.316264 7.816677 6.460916 5.332866 9.264445 7.837743 2.522741 5.022079 0.000000 14.062069 4.563714 3.978235 2.434007 7.890554 9.796279 2.692719 10.222216 8.837897 10.601992 8.452554 8.558791 7.696539 11.331794 12.007033 6.291276 8.557274 5.848803 12.602291 7.470617 9.540676 12.936687 8.219835 6.929171 7.515740 9.566774 8.625097 3.443321 3.936714 2.183871 2.171603 3.449329 1.092839 11.272350 12.403137 5.773911 9.622309 6.795843 10.406653 13.999391 9.092522 6.900451 6.883154 10.463144 8.897932 5.029608 2.546302 4.333787 0.000000 C26H16ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437.7494999999996 AuxInfo=1/0/N:27,25,26,23,20,21,17,24,22,32,33,29,30,15,16,14,12,13,19,31,28,18,8,10,9,11,1,6,5,7,3,4,2/E:(2,3)(5,6)(10,11)(12,13)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,29.2,31.1,32.1/rA:49ClOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s5s8;s6s8;s5s6;s9;s11;s8;s10;s13;s13;s2s16;s1s14;s12;s12;s15s19;s17;s18s23;s20;s21;s25s26;s2;s28;s28;s7;s29s31;s30s31;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s29;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1680502 0.0608930 0.0476946 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= 27495 NPrTT= 142518 LenC2= 20962 LenP2D= 62980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 4.74D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 348 348 348 348 348 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1847.87490081974 -1847.87921907426 -0.004318254525 -1848.33917400029 -0.459954926027 -1848.36337801695 -0.024204016663 -1848.39527936305 -0.031901346102 -1848.39656476508 -0.001285402022 -1848.40419361250 -0.007628847420 -1848.40550704710 -0.001313434604 -1848.40559101253 -0.000083965430 -1848.40561347392 -0.000022461386 -1848.40563658718 -0.000023113263 -1848.40562441074 0.000012176441 -1848.40563924342 -0.000014832681 -1848.40563972018 -0.000000476761 -1848.40563978560 -0.000000065424 -1848.40563978944 -0.000000003838 -1848.40563978968 -0.000000000240 -1848.40563978959 0.000000000087 -1848.40563978965 -0.000000000055 -1848.40563979 19 1.840471799496e+03 -1.045092590803e+04 3.699406027559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 434392 IEndB= 434392 NGot= 402653184 MDV= 402372703 LenX= 402372703 LenY= 402235362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652320 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= 640000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 1.39D+03 1.41D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 5.76D+02 5.09D+00. 147 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 2.24D+00 1.79D-01. 147 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.73D-03 4.61D-03. 133 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 7.17D-07 6.96D-05. 28 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 7.74D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.60D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 752 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 372.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 502.665 29.215 427.878 33.102 0.849 186.452 940.289 77.117 894.381 105.489 -19.155 400.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13224S 2017-11-14T23:06:21.000+01:00 -100.72137 -18.82939 -18.79403 -18.79382 -14.20567 -14.02266 -14.02121 -10.00342 -9.99279 -9.99193 -9.98756 -9.98615 -9.97524 -9.97370 -9.95706 -9.94815 -9.94546 -9.94408 -9.94285 -9.93926 -9.93870 -9.93858 -9.93849 -9.93624 -9.92920 -9.92841 -9.92773 -9.92599 -9.92570 -9.92508 -9.92374 -9.92318 -9.92040 -9.20035 -7.02616 -7.01243 -7.01193 -1.10233 -1.01081 -0.94670 -0.92794 -0.84403 -0.83110 -0.82143 -0.80365 -0.79501 -0.78010 -0.74672 -0.73518 -0.71828 -0.71522 -0.70340 -0.69722 -0.69329 -0.68420 -0.64321 -0.63006 -0.61392 -0.59404 -0.58968 -0.57545 -0.56794 -0.55805 -0.55038 -0.53704 -0.51899 -0.51316 -0.49170 -0.48515 -0.48098 -0.46463 -0.46342 -0.46215 -0.45887 -0.44514 -0.43278 -0.42963 -0.42716 -0.42615 -0.42272 -0.42105 -0.41334 -0.41024 -0.40721 -0.40232 -0.39328 -0.39047 -0.38978 -0.37949 -0.37161 -0.36923 -0.36500 -0.35539 -0.34916 -0.34468 -0.34252 -0.33322 -0.32519 -0.32136 -0.32062 -0.31656 -0.31406 -0.30084 -0.28737 -0.26877 -0.26636 -0.26502 -0.25831 -0.25673 -0.25270 -0.25107 -0.24491 -0.24204 -0.23288 -0.22573 -0.21826 -0.21559 -0.13295 -0.12275 -0.09896 -0.07048 -0.06846 -0.05697 -0.05549 -0.04987 -0.03996 -0.03215 -0.02309 0.01396 0.04526 0.06007 0.07179 0.07599 0.07901 0.08440 0.09036 0.09691 0.10431 0.10936 0.11286 0.11871 0.12181 0.12769 0.12913 0.13123 0.13279 0.13689 0.13780 0.14276 0.14606 0.14763 0.15323 0.15976 0.16381 0.16447 0.18104 0.18345 0.18753 0.19046 0.19386 0.19793 0.20192 0.20712 0.21345 0.22012 0.22456 0.22912 0.23074 0.23738 0.24560 0.25371 0.25886 0.26030 0.26116 0.26409 0.26853 0.26937 0.27527 0.28189 0.28466 0.28981 0.29200 0.29615 0.30684 0.30861 0.31336 0.31796 0.32015 0.32155 0.32521 0.32696 0.32998 0.33121 0.33932 0.34226 0.34274 0.34604 0.34923 0.35119 0.35305 0.35447 0.36149 0.36527 0.36665 0.36998 0.37106 0.37401 0.37887 0.37993 0.38056 0.38568 0.38697 0.38987 0.39269 0.39859 0.40077 0.40341 0.40665 0.41038 0.41434 0.41916 0.42402 0.42805 0.43664 0.44166 0.45086 0.45332 0.45793 0.46161 0.47055 0.47653 0.48514 0.48949 0.49172 0.50090 0.50895 0.51773 0.52196 0.53058 0.53623 0.53912 0.54978 0.55854 0.56365 0.57148 0.58688 0.59120 0.59147 0.59446 0.60080 0.60726 0.60950 0.61409 0.62136 0.62490 0.62854 0.63463 0.64233 0.64715 0.65361 0.66118 0.67634 0.67731 0.68122 0.68233 0.68725 0.69883 0.70079 0.71221 0.71901 0.73195 0.73883 0.75490 0.76521 0.77132 0.78879 0.80800 0.82587 0.84447 0.86026 0.87297 0.87946 0.88189 0.89392 0.89661 0.90452 0.91502 0.91999 0.92407 0.93185 0.94000 0.94682 0.95514 0.95772 0.97741 0.98370 0.99842 1.01202 1.01411 1.03056 1.03417 1.03858 1.04869 1.06787 1.08407 1.09629 1.10406 1.11562 1.13492 1.14629 1.16738 1.16867 1.17422 1.18972 1.20796 1.22974 1.24955 1.25196 1.28541 1.31303 1.32225 1.33637 1.38008 1.39777 1.41993 1.44432 1.44918 1.46752 1.50753 1.54199 1.54457 1.74701 1.79540 5.85783 5.89137 5.89362 8.80650 22.23224 22.25501 22.34847 22.40349 22.48828 22.49584 22.50608 22.53194 22.53402 22.53645 22.54515 22.56166 22.59007 22.60942 22.61275 22.65807 22.65893 22.66410 22.66792 22.67648 22.69711 22.70866 22.73989 22.75416 22.76110 22.77024 31.35041 31.52366 31.57452 41.45318 41.55287 41.56019 217.71079 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.041119 -0.292794 -0.219408 -0.217778 -0.068281 -0.019673 0.020348 0.215448 0.054404 0.032463 -0.201867 0.325759 0.346536 -0.304345 -0.327794 -0.494517 -0.390115 0.331946 -0.161236 -0.368882 -0.401699 -0.201283 -0.192779 -0.385828 -0.231537 -0.236912 -0.231079 0.347364 -0.307317 -0.351585 0.380147 -0.354602 -0.332932 0.297749 0.271118 0.312515 0.280144 0.258002 0.266580 0.264681 0.234939 0.263232 0.237948 0.234914 0.237035 0.276942 0.268857 0.286951 0.289338 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 27 28 29 30 31 32 33 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.041119 -0.292794 -0.219408 -0.217778 -0.068281 -0.019673 0.020348 0.215448 0.054404 0.032463 -0.201867 0.325759 0.346536 -0.006596 -0.056676 -0.182003 -0.109970 0.331946 -0.161236 -0.110880 -0.135120 0.063398 0.042161 -0.122596 0.006412 -0.001998 0.005956 0.347364 -0.030375 -0.082728 0.380147 -0.067650 -0.043594 0.00000 1.79963378e+00 1.27280342e+00 -6.17717345e-01 5.02665421e+02 2.92149327e+01 4.27878119e+02 3.31023631e+01 8.48778938e-01 1.86451630e+02 -3.3751 -0.0012 -0.0011 -0.0005 3.3975 4.1590 9.1246 14.3923 28.9436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9127 14.3813 28.8676 41.5938 46.8219 50.7190 62.1337 68.3294 79.2644 81.8798 103.9194 122.5443 172.5370 181.5013 191.1678 204.3085 217.4097 235.8643 245.0622 265.5156 282.4431 285.6400 306.5124 345.9105 357.0329 387.2466 405.9173 406.9451 417.7474 426.3454 436.9057 448.3464 474.9304 485.0458 504.2483 518.0708 524.3322 553.4571 589.6323 599.3543 614.7030 618.1084 621.2586 635.1696 638.8226 664.2539 671.6789 674.9765 690.9410 704.3232 724.2959 730.4005 739.4444 763.1304 778.2606 802.3889 808.8688 822.5652 827.7735 832.0213 843.6925 847.3877 856.2687 857.3698 903.1196 919.5616 929.8678 938.1660 945.3473 962.0382 976.1087 982.4359 984.8864 988.0540 989.3832 989.8043 995.8733 999.5960 1002.9710 1026.9469 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