Gaussian 09 GINC-KIMIK2065 CBGUSER 000277469 EM64L-G09RevD.01 20-Mar-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 302.2221999999998 0 1 AuxInfo=1/0/N:14,24,23,11,9,7,6,8,10,21,22,19,20,18,15,16,13,12,17,5,4,3,1,2/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:51O1O1NNNCCCCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s8;s9;s1s5s10;s3;s11;s4;s5;s2s3;s15s17;s13;s13;s16s19;s16s20;s4;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s5;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26783.inp" -scrdir="/scratch/" chk=000277469.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 000277469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 22 23 23 23 24 24 24 12 17 4 13 17 15 23 12 16 40 7 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 14 35 36 19 20 37 38 39 18 24 21 22 18 41 21 42 22 43 44 45 46 47 48 49 50 51 1.2144 1.2054 1.4405 1.443 1.4767 1.4459 1.4901 1.4144 1.4327 1.021 1.5349 1.5325 1.1072 1.1071 1.5343 1.1075 1.1075 1.5348 1.1094 1.1096 1.5353 1.1069 1.1069 1.5177 1.1093 1.1096 1.527 1.1077 1.1077 1.4043 1.4105 1.0959 1.0958 1.0959 1.3632 1.4766 1.4047 1.4126 1.4641 1.0739 1.3941 1.0906 1.3901 1.0945 1.0965 1.0882 1.1021 1.1064 1.102 1.1027 1.1016 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 4 4 13 3 3 15 12 12 16 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 14 14 35 1 1 5 3 3 19 11 11 11 37 37 38 4 4 18 5 5 21 2 2 3 15 15 17 13 13 21 13 13 22 16 16 19 16 16 20 4 4 4 46 46 47 15 15 15 49 49 50 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 13 17 17 15 23 23 16 40 40 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 14 35 36 35 36 36 5 10 10 19 20 20 37 38 39 38 39 39 18 24 24 21 22 22 3 18 18 17 41 41 21 42 42 22 43 43 19 44 44 20 45 45 46 47 48 47 48 48 49 50 51 50 51 51 117.1214 108.3107 121.7138 105.4486 112.6209 117.0619 126.0757 118.7959 115.1284 111.1096 109.7463 109.7569 110.0984 110.1133 105.8838 111.4285 109.8942 109.8832 109.893 109.8869 105.6967 111.4414 110.5275 110.519 109.5947 109.5717 104.9872 111.4354 110.0013 110.0086 109.7438 109.7493 105.7454 110.5132 109.7714 109.7585 110.3547 110.1814 106.1701 111.7098 109.8714 109.866 109.7112 109.7072 105.8046 122.1828 124.6313 113.1859 123.1255 116.6757 120.1758 111.6368 111.1618 111.6308 107.3982 107.3912 107.3911 110.5552 120.1981 129.1167 122.6225 117.352 120.0239 121.9192 133.434 104.5708 109.5449 128.7903 121.6546 120.061 120.6423 119.2906 119.7598 119.9009 120.328 119.8996 120.354 119.7451 120.0598 120.7675 119.1725 108.4354 109.7041 113.8514 107.7921 109.5257 107.37 111.438 111.8655 112.0323 106.9205 106.8415 107.4394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 13 13 17 17 4 4 17 17 4 4 13 13 3 3 23 23 3 3 3 15 15 15 16 16 40 40 12 12 40 40 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 33 33 34 34 9 9 9 35 35 35 36 36 36 3 3 20 20 3 3 19 19 4 4 24 24 4 4 4 18 18 18 5 5 22 22 5 5 21 21 2 2 3 3 13 13 42 42 13 13 43 43 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 4 4 4 4 13 13 13 13 17 17 17 17 15 15 15 15 23 23 23 23 23 23 12 12 12 12 16 16 16 16 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 24 24 24 24 24 24 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 15 23 15 23 19 20 19 20 2 18 2 18 18 24 18 24 46 47 48 46 47 48 1 10 1 10 21 22 21 22 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 14 35 36 14 35 36 14 35 36 1 5 1 5 1 5 37 38 39 37 38 39 37 38 39 21 42 21 42 22 43 22 43 17 41 17 41 49 50 51 49 50 51 19 44 19 44 20 45 20 45 15 41 15 41 16 44 16 44 16 45 16 45 154.9926 -76.2151 12.6557 141.448 -9.098 169.1579 127.91 -53.8341 173.4086 -9.3659 33.1472 -149.6272 -11.5242 172.2554 -137.6315 46.1481 170.4395 52.9552 -67.3801 -67.0854 175.4303 55.095 0.4043 -179.661 -179.6066 0.3281 3.9487 -176.5124 -176.0407 3.4982 179.999 57.9423 -57.9597 -57.9991 179.9442 64.0422 57.9711 -64.0856 -179.9875 -179.9932 -57.8675 57.9164 58.21 -179.6644 -63.8805 -58.1728 63.9529 179.7368 179.9923 58.0462 -58.0498 -57.9504 -179.8964 64.0076 57.9531 -63.993 179.9111 -179.8128 58.2402 -58.0914 57.5246 -64.4224 179.246 -57.177 -179.124 64.5444 -179.9941 58.0062 -58.0032 -57.8992 -179.8989 64.0916 57.8981 -64.1016 179.889 0.5733 -179.3595 122.1764 -57.7564 -120.8982 59.169 -60.1069 179.9929 60.1057 61.9849 -57.9153 -177.8025 177.811 57.9107 -61.9765 176.5379 -4.3646 -1.6593 177.4381 -177.1969 4.0228 1.1135 -177.6667 5.7636 -173.0743 -178.4475 2.7146 164.6301 -75.7338 44.9812 -10.8071 108.8291 -130.456 179.7978 0.2117 0.2708 -179.3153 179.635 -0.5219 -0.8135 179.0295 179.0011 -2.063 2.2445 -178.8196 0.9608 -179.4505 -178.1488 1.4399 0.1196 -179.7259 178.8946 -0.9509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 13465 LenP2D= 41387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.72D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00177 0.00253 0.00297 0.00302 0.00316 0.00337 0.00362 0.00407 0.00773 0.00845 0.01205 0.01375 0.01472 0.01489 0.01660 0.01762 0.01819 0.01888 0.01933 0.02011 0.02081 0.02109 0.02131 0.02179 0.02519 0.02847 0.03040 0.03395 0.03421 0.03463 0.03486 0.03561 0.03882 0.04390 0.04647 0.04768 0.04778 0.04804 0.04836 0.04914 0.05485 0.05565 0.05613 0.07113 0.07232 0.07495 0.07533 0.08342 0.08397 0.08413 0.08437 0.08478 0.09159 0.12179 0.12245 0.12252 0.12282 0.12311 0.12949 0.14811 0.15178 0.15795 0.15936 0.15977 0.15990 0.15997 0.16000 0.16008 0.16012 0.16021 0.16040 0.16072 0.16124 0.16322 0.17994 0.20720 0.21794 0.21897 0.21919 0.21950 0.22301 0.22635 0.22746 0.22867 0.23220 0.23725 0.23879 0.24393 0.24875 0.25080 0.25233 0.27598 0.28610 0.28909 0.28992 0.29027 0.29237 0.29563 0.29858 0.31210 0.32130 0.32636 0.32693 0.32735 0.32808 0.32847 0.32848 0.32870 0.32892 0.32912 0.32923 0.32969 0.33050 0.33159 0.33345 0.33402 0.33464 0.33468 0.33526 0.33654 0.34002 0.34112 0.34166 0.34265 0.34377 0.34763 0.34884 0.35371 0.35584 0.36866 0.37307 0.38751 0.38886 0.41086 0.41450 0.42039 0.42782 0.44240 0.44293 0.45255 0.45909 0.49145 0.51584 0.52516 0.80714 0.99209 RFO step: Lambda=-4.51421987D-08. 1 2 0.00130955 0.00000065 0.00000025 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.39635 2.39228 2.70720 2.69399 2.74707 2.66400 2.79819 2.63912 2.69281 1.93264 2.92061 2.91783 2.09857 2.09865 2.92045 2.09799 2.09732 2.92263 2.09503 2.09003 2.92145 2.09816 2.09833 2.89952 2.09476 2.09679 2.91788 2.09627 2.09596 2.68013 2.68127 2.09105 2.08930 2.09098 2.61323 2.83932 2.68397 2.68596 2.75961 2.05340 2.66132 2.06953 2.65473 2.06300 2.06208 2.07432 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0.00004 0.00003 -0.00003 2.39633 2.39229 2.70719 2.69399 2.74730 2.66393 2.79816 2.63916 2.69281 1.93264 2.92062 2.91781 2.09856 2.09867 2.92039 2.09800 2.09732 2.92253 2.09504 2.09008 2.92144 2.09817 2.09835 2.89955 2.09475 2.09680 2.91786 2.09628 2.09597 2.68010 2.68127 2.09109 2.08932 2.09099 2.61328 2.83934 2.68399 2.68601 2.75957 2.05343 2.66136 2.06954 2.65474 2.06302 2.06207 2.07434 2.08112 2.07930 2.09403 2.08105 2.09156 2.08878 2.10486 1.91195 2.19594 1.86037 2.03735 2.11738 2.24994 2.02195 2.01124 1.96931 1.90602 1.90622 1.90617 1.91758 1.85500 1.97836 1.90800 1.90467 1.90726 1.90752 1.85389 1.96686 1.91502 1.92353 1.91059 1.88561 1.85890 1.97627 1.90825 1.90960 1.90588 1.90571 1.85415 1.95696 1.92665 1.89614 1.94462 1.87262 1.86295 1.97216 1.90474 1.90440 1.91220 1.91234 1.85424 2.15442 2.13060 1.99806 2.12240 2.07608 2.08447 1.93692 1.94695 1.93700 1.88115 1.87779 1.88122 1.92120 2.10302 2.25889 2.15036 2.05266 2.08014 2.16373 2.30355 1.81554 1.91270 2.21360 2.15657 2.11110 2.08717 2.08434 2.08790 2.08623 2.10875 2.08844 2.08170 2.11288 2.11388 2.09266 2.07664 1.89212 1.91688 1.94938 1.89212 1.91173 1.90079 1.91166 1.95687 1.94683 1.87716 1.88736 1.88131 2.83978 -1.01343 0.07066 2.50065 -0.40426 2.76071 2.30065 -0.81757 3.07383 -0.04206 0.32886 -2.78703 -0.07266 3.05650 -2.46276 0.66640 3.02435 0.95988 -1.15093 -0.93938 -3.00385 1.16853 0.02378 -3.10210 -3.13063 0.02667 0.00072 3.13574 -3.12813 0.00690 -3.12572 1.02519 -0.99554 -1.00240 -3.13467 1.12778 1.01942 -1.11285 -3.13358 -3.13805 -1.00430 1.03731 1.02190 -3.12754 -1.08592 -1.00638 1.12737 -3.11420 3.13890 1.00966 -1.01428 -1.01160 -3.14084 1.11841 1.01032 -1.11893 3.14032 -2.98636 1.11749 -0.91969 1.16058 -1.01875 -3.05593 -0.85699 -3.03632 1.20969 -3.13953 1.01163 -1.00757 -1.00896 -3.14099 1.12300 1.01148 -1.12055 -3.13974 0.73663 -2.42043 2.90601 -0.25105 -1.34392 1.78221 -1.04005 -3.13802 1.04705 1.08779 -1.01018 -3.10829 3.11563 1.01766 -1.08045 3.13644 -0.04173 -0.02863 3.07638 3.12818 0.01306 0.00944 -3.10567 0.04753 -3.06772 -3.08019 0.08774 2.98803 -1.21271 0.89920 -0.16869 1.91376 -2.25752 3.13567 0.01320 0.00074 -3.12173 3.12804 -0.00924 -0.01984 3.12606 -3.11570 0.00058 -0.00279 3.11350 0.02344 -3.13762 -3.08164 0.04049 0.01467 -3.13119 3.12944 -0.01642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.006164 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.959025e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 22 23 23 23 24 24 24 12 17 4 13 17 15 23 12 16 40 7 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 14 35 36 19 20 37 38 39 18 24 21 22 18 41 21 42 22 43 44 45 46 47 48 49 50 51 1.2681 1.2659 1.4326 1.4256 1.4537 1.4097 1.4807 1.3966 1.425 1.0227 1.5455 1.544 1.1105 1.1106 1.5454 1.1102 1.1099 1.5466 1.1086 1.106 1.546 1.1103 1.1104 1.5344 1.1085 1.1096 1.5441 1.1093 1.1091 1.4183 1.4189 1.1065 1.1056 1.1065 1.3829 1.5025 1.4203 1.4214 1.4603 1.0866 1.4083 1.0951 1.4048 1.0917 1.0912 1.0977 1.1013 1.1003 1.1081 1.1012 1.1068 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 4 4 13 3 3 15 12 12 16 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 14 14 35 1 1 5 3 3 19 11 11 11 37 37 38 4 4 18 5 5 21 2 2 3 15 15 17 13 13 21 13 13 22 16 16 19 16 16 20 4 4 4 46 46 47 15 15 15 49 49 50 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 13 17 17 15 23 23 16 40 40 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 14 35 36 35 36 36 5 10 10 19 20 20 37 38 39 38 39 39 18 24 24 21 22 22 3 18 18 17 41 41 21 42 42 22 43 43 19 44 44 20 45 45 46 47 48 47 48 48 49 50 51 50 51 51 120.5949 109.5488 125.8208 106.589 116.7273 121.3095 128.9087 115.8522 115.2353 112.838 109.2043 109.2215 109.2121 109.869 106.282 113.3518 109.3235 109.1313 109.2779 109.2894 106.2191 112.6884 109.7291 110.2104 109.4655 108.0386 106.5074 113.2337 109.3324 109.4112 109.1985 109.1908 106.2348 112.1347 110.3827 108.6373 111.4225 107.2889 106.7392 112.9957 109.1351 109.1141 109.5608 109.5688 106.2404 123.4331 122.0816 114.4787 121.6029 118.9525 119.4314 110.9763 111.5534 110.9802 107.7816 107.5905 107.7871 110.0758 120.4945 129.4252 123.203 117.6102 119.1858 123.9768 131.978 104.025 109.5884 126.8331 123.5604 120.9573 119.5845 119.4255 119.6275 119.5321 120.8228 119.658 119.2713 121.0616 121.1153 119.9005 118.9838 108.4117 109.831 111.6925 108.4079 109.5334 108.9057 109.5318 112.1224 111.5443 107.5524 108.1369 107.7909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 13 13 17 17 4 4 17 17 4 4 13 13 3 3 23 23 3 3 3 15 15 15 16 16 40 40 12 12 40 40 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 33 33 34 34 9 9 9 35 35 35 36 36 36 3 3 20 20 3 3 19 19 4 4 24 24 4 4 4 18 18 18 5 5 22 22 5 5 21 21 2 2 3 3 13 13 42 42 13 13 43 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 4 4 4 4 13 13 13 13 17 17 17 17 15 15 15 15 23 23 23 23 23 23 12 12 12 12 16 16 16 16 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 24 24 24 24 24 24 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 15 23 15 23 19 20 19 20 2 18 2 18 18 24 18 24 46 47 48 46 47 48 1 10 1 10 21 22 21 22 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 14 35 36 14 35 36 14 35 36 1 5 1 5 1 5 37 38 39 37 38 39 37 38 39 21 42 21 42 22 43 22 43 17 41 17 41 49 50 51 49 50 51 19 44 19 44 20 45 20 45 15 41 15 41 16 44 16 44 16 45 16 162.7103 -58.0803 4.0498 143.2592 -23.1545 158.1761 131.8271 -46.8423 176.1235 -2.4128 18.8483 -159.688 -4.1615 175.131 -141.0868 38.2058 173.2924 55.0082 -65.9324 -53.8312 -172.1154 66.944 1.3657 -177.7187 -179.3826 1.533 0.0423 179.6628 -179.2132 0.4072 -179.0762 58.7515 -57.0293 -57.4222 -179.5945 64.6247 58.4178 -63.7545 -179.5353 -179.8273 -57.5752 59.4051 58.5231 -179.2249 -62.2445 -57.6846 64.5675 -178.4522 179.8192 57.8234 -58.1377 -57.9831 -179.9789 64.06 57.8604 -64.1354 179.9035 -171.1112 64.0148 -52.7013 66.4884 -58.3856 -175.1016 -49.1091 -173.9831 69.3009 -179.8792 57.9646 -57.7279 -57.8086 -179.9648 64.3427 57.9546 -64.2016 -179.894 42.1747 -138.7271 166.4728 -14.429 -77.0302 102.0679 -59.5853 -179.7897 59.9961 62.332 -57.8724 -178.0866 178.5186 58.3142 -61.9 179.6965 -2.3953 -1.6403 176.2679 179.2437 0.7565 0.5449 -177.9423 2.7198 -175.7665 -176.491 5.0227 171.2317 -69.4521 51.5516 -9.6285 109.6876 -129.3087 179.6572 0.7426 0.0425 -178.8721 179.2312 -0.5258 -1.1325 179.1104 -178.5232 0.0229 -0.156 178.3901 1.3407 -179.7646 -176.5708 2.3239 0.8345 -179.4063 179.3017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:14,24,23,11,9,7,6,8,10,21,22,19,20,18,15,16,13,12,17,5,4,3,1,2/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:51O1O1NNNCCCCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s8;s9;s1s5s10;s3;s11;s4;s5;s2s3;s15s17;s13;s13;s16s19;s16s20;s4;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s5;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9113229 0.0507484 0.0488570 -10.00279 -9.99075 -9.96109 -9.94533 -9.94122 -9.93919 -9.91556 -9.90618 -9.90316 -9.90060 -9.89960 -9.89788 -9.89244 -9.88719 -9.88535 -9.88265 -9.88154 -9.88090 -9.87219 -0.97939 -0.97888 -0.94110 -0.85663 -0.80402 -0.76065 -0.74115 -0.73476 -0.71245 -0.69094 -0.68060 -0.67182 -0.64852 -0.62638 -0.61423 -0.57837 -0.56618 -0.54865 -0.53780 -0.51661 -0.51298 -0.50717 -0.50568 -0.48221 -0.47330 -0.44047 -0.43565 -0.43412 -0.42423 -0.41482 -0.40388 -0.40080 -0.39434 -0.39086 -0.38604 -0.38151 -0.37852 -0.37715 -0.37402 -0.36677 -0.36233 -0.35959 -0.35653 -0.35438 -0.34664 -0.34004 -0.33330 -0.32450 -0.32096 -0.31931 -0.30695 -0.29585 -0.29478 -0.29290 -0.28361 -0.27761 -0.27459 -0.27115 -0.25811 -0.23798 -0.22692 -0.21043 -0.20626 -0.19586 -0.17090 -0.05662 -0.03556 -0.03125 0.00449 0.04060 0.05172 0.06332 0.07715 0.08076 0.08894 0.09218 0.09588 0.09905 0.10628 0.11080 0.11436 0.11684 0.12489 0.12871 0.13569 0.13938 0.14047 0.14107 0.14653 0.14880 0.15768 0.16131 0.16471 0.16550 0.16928 0.17101 0.17952 0.18082 0.18525 0.18560 0.19000 0.19695 0.20273 0.20317 0.20820 0.21084 0.21270 0.21882 0.22779 0.22926 0.23123 0.23241 0.24094 0.24144 0.24714 0.25590 0.25912 0.26436 0.26699 0.27264 0.27513 0.28170 0.28639 0.29331 0.29544 0.29930 0.30371 0.30822 0.31741 0.31863 0.32504 0.32794 0.33282 0.33994 0.34441 0.34952 0.35831 0.35884 0.36368 0.37180 0.37423 0.37817 0.37852 0.38149 0.39167 0.40279 0.40360 0.41239 0.41586 0.42069 0.43054 0.43179 0.43952 0.44535 0.45058 0.45646 0.45804 0.45998 0.46937 0.47375 0.48742 0.50442 0.50653 0.51314 0.51753 0.52566 0.53366 0.53742 0.54327 0.55603 0.56183 0.57456 0.59411 0.61165 0.62597 0.62858 0.64604 0.65005 0.65448 0.66449 0.68772 0.69907 0.72962 0.73766 0.73997 0.75212 0.77241 0.79983 0.80593 0.82115 0.84191 0.84568 0.85224 0.85993 0.86883 0.87166 0.89648 0.91254 0.93294 0.94064 0.95232 0.95650 0.96117 0.97769 0.98205 0.98417 0.98978 0.99784 1.00284 1.00902 1.01604 1.03273 1.04533 1.05879 1.06132 1.06630 1.06999 1.08895 1.09401 1.09805 1.10340 1.11441 1.11773 1.14727 1.15418 1.16259 1.16609 1.18800 1.20008 1.20587 1.22850 1.23420 1.24238 1.28596 1.30230 1.32033 1.34047 1.37099 1.42217 1.42433 1.47373 1.49979 1.52593 1.57643 1.69837 1.72167 22.30699 22.37203 22.45047 22.49689 22.52221 22.54817 22.57093 22.57806 22.58363 22.61155 22.61634 22.64151 22.64976 22.67806 22.69017 22.69611 22.71156 22.74162 22.80210 31.48860 31.51469 31.55877 41.55601 41.57331 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 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5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.0949 1.9356 2.1047 2.8610 -121.6160 -140.3743 -144.8106 -35.8318 -4.1175 -2.3461 13.9843 -4.7740 -9.2103 -35.8318 -4.1175 -2.3461 -308.0958 -1.0516 -0.3867 -37.8187 160.6380 9.9448 -34.8685 -0.9465 15.9116 5.6121 -25991.8972 -1374.9096 -406.7771 -843.5687 97.1633 -93.5065 -31.0848 -0.4246 9.9136 -4744.2798 -4508.2724 -297.4137 -13.9352 -49.1979 9.3320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:14,24,23,11,9,7,6,8,10,21,22,19,20,18,15,16,13,12,17,5,4,3,1,2/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:51O1O1NNNCCCCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s8;s9;s1s5s10;s3;s11;s4;s5;s2s3;s15s17;s13;s13;s16s19;s16s20;s4;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s5;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9021664 0.0498269 0.0480623 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= 260 260 260 260 260 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 13418 LenP2D= 41175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.85D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 260 260 260 260 260 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1052.91691651622 -1052.73608921273 0.180827303495 -1053.28164685070 -0.545557637975 -1053.34794674790 -0.066299897191 -1053.50202823821 -0.154081490311 -1053.51679444161 -0.014766203409 -1053.52240322416 -0.005608782541 -1053.52275939317 -0.000356169013 -1053.52280528074 -0.000045887567 -1053.52301460216 -0.000209321428 -1053.52301672941 -0.000002127242 -1053.52301556605 0.000001163356 -1053.52301905520 -0.000003489145 -1053.52301933188 -0.000000276681 -1053.52301934926 -0.000000017380 -1053.52301934985 -0.000000000593 -1053.52301934988 -0.000000000029 -1053.52301934992 -0.000000000039 -1053.52301935 18 1.049028047011e+03 -6.182564595930e+03 2.215345864902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73550701e-02 7.61511929e-01 8.28064663e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004468875 0.070547778 -0.015460470 0.010073167 -0.081358260 -0.017701994 0.006103969 0.006349242 -0.016739718 -0.021610247 -0.001843709 0.010430595 -0.004246086 0.007644739 -0.001805061 -0.002167100 0.005105542 -0.001102614 0.000950915 -0.005392546 0.001087055 -0.001556822 -0.000419106 -0.000033100 0.000163136 0.005903247 -0.001286789 0.006751470 0.000042441 -0.000346922 0.001142020 -0.000039651 -0.000003315 -0.006152329 -0.074559713 0.016684095 -0.017659964 -0.003563757 0.006121644 0.005497836 0.003149626 -0.000750440 0.022873436 0.004895321 -0.003485638 0.018329431 -0.008714291 0.002041902 -0.009761493 0.071223499 0.022897502 0.008784875 -0.011714227 0.002668744 -0.007308361 0.005107698 -0.000389646 -0.008030334 -0.007740362 0.003193563 0.007884647 0.013313689 -0.004705626 0.003228400 0.000370871 -0.001821232 0.008213573 0.007139366 -0.000550066 -0.008973605 0.012754969 -0.001354195 0.000266128 -0.000688701 -0.002067871 0.000338986 0.000141750 0.002247143 -0.000032253 0.000083747 0.001821758 -0.000060727 -0.000646244 -0.001668627 0.000530420 -0.002153012 -0.000117877 0.000564103 -0.002016152 0.001110824 -0.000009966 -0.000576653 -0.002161539 0.000049984 0.000304822 0.002257553 -0.001014570 0.000247089 0.000242663 -0.000947163 0.000346303 -0.000162965 -0.000888613 -0.000024049 0.001211484 -0.000896814 -0.000478818 -0.001055642 0.000150999 -0.002616145 0.006412472 0.005667934 0.004095294 -0.000934309 -0.000006713 -0.004914821 -0.004806689 0.003291931 -0.000080100 0.000103582 -0.009096135 -0.000808608 -0.004172337 -0.002343533 0.001538836 -0.000471523 0.000898015 0.002706941 0.000457802 -0.002445026 -0.004879746 0.001524441 0.002998997 -0.005044452 0.001441163 -0.000535075 0.000237836 0.000233454 -0.002212631 -0.000074298 -0.003497591 -0.003986247 -0.003391953 0.000338365 0.000811492 -0.002583910 0.000594218 -0.001152625 0.001911953 0.003397390 0.001997441 0.001160687 0.000134388 0.081358260 0.013507944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1053.54085277911 -1053.54087991416 -0.000027135047 -1053.54115071882 -0.000270804659 -1053.54114456493 0.000006153888 -1053.54115395529 -0.000009390357 -1053.54115458283 -0.000000627540 -1053.54115530063 -0.000000717801 -1053.54115532158 -0.000000020955 -1053.54115532215 -0.000000000565 -1053.54115532226 -0.000000000111 -1053.54115532228 -0.000000000022 -1053.54115532 11 1.048236567451e+03 -6.150639234130e+03 2.199639424892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.737562 -18.719484 -14.078178 -14.065827 -14.046089 -10.006500 -9.988991 -9.963358 -9.955365 -9.951902 -9.948431 -9.919826 -9.913289 -9.911423 -9.911028 -9.908037 -9.903517 -9.899622 -9.892918 -9.890348 -9.886678 -9.886320 -9.885108 -9.878164 -0.974833 -0.951012 -0.914786 -0.864866 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57.394379 57.411412 57.413463 57.407969 57.388303 57.407127 57.391784 57.395737 57.381476 57.376371 57.371925 57.390007 57.398694 57.383103 80.085487 80.069289 80.059900 105.844642 105.844011 1.048236567451D+03 PT22097.400S 2018-03-20T16:23:20.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13241 0.85927 0.96906 0.84050 1.32440 1.07431 1.02452 0.42450 0.20582 0.36296 1.13240 0.85927 0.96980 0.83056 1.24027 1.07041 1.11460 0.40603 0.20791 0.37933 1.15942 0.83067 0.83495 0.81754 0.96901 0.86190 1.17049 0.15297 0.07480 0.41291 1.15950 0.83067 0.84629 0.80649 1.01406 0.90350 1.05444 0.17872 0.11702 0.24769 1.15916 0.83108 0.82154 0.76598 0.96366 0.98831 1.15927 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.217758 -0.210597 -0.284653 -0.158373 -0.481030 -0.374464 -0.379268 -0.367088 -0.359037 -0.595477 -0.359865 0.211531 0.428243 -0.709826 0.468147 0.485418 0.169339 -0.545973 -0.382577 -0.343402 -0.336861 -0.481034 -0.645597 -0.794617 0.190957 0.190242 0.196670 0.197172 0.220440 0.222216 0.191105 0.190744 0.236753 0.238114 0.197339 0.197639 0.212798 0.218688 0.213028 0.303901 0.284002 0.260406 0.281987 0.307476 0.228215 0.236687 0.267225 0.240031 0.252309 0.243581 0.245092 0.00000 -10.00650 -9.98899 -9.96336 -9.95537 -9.95190 -9.94843 -9.91983 -9.91329 -9.91142 -9.91103 -9.90804 -9.90352 -9.89962 -9.89292 -9.89035 -9.88668 -9.88632 -9.88511 -9.87816 -0.97483 -0.95101 -0.91479 -0.86487 -0.81283 -0.76600 -0.74377 -0.73229 -0.71076 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0.30341 0.30721 0.30872 0.31589 0.31885 0.32114 0.32781 0.33768 0.34119 0.34669 0.34902 0.35402 0.35873 0.36513 0.36618 0.37145 0.37297 0.37664 0.38705 0.39093 0.39677 0.40608 0.40897 0.41109 0.41837 0.43019 0.43683 0.44169 0.44426 0.44733 0.45014 0.45878 0.46358 0.47539 0.48075 0.48908 0.49260 0.50054 0.50245 0.50836 0.51504 0.52451 0.53262 0.53764 0.54851 0.56120 0.58382 0.59749 0.60812 0.61944 0.63388 0.63815 0.65125 0.66227 0.67135 0.71024 0.72110 0.73107 0.73829 0.76516 0.77488 0.78704 0.80488 0.80987 0.83114 0.84703 0.85081 0.85699 0.86770 0.87564 0.89614 0.91332 0.92333 0.92875 0.94258 0.94644 0.96056 0.96532 0.96907 0.97619 0.98308 0.99081 0.99541 1.01069 1.01374 1.01736 1.02915 1.04118 1.05654 1.05672 1.06436 1.07117 1.08576 1.09334 1.10125 1.11357 1.12092 1.13343 1.14461 1.16340 1.16901 1.17282 1.18819 1.20425 1.21266 1.22498 1.23975 1.27906 1.29954 1.30921 1.31083 1.36437 1.39597 1.41837 1.45677 1.48014 1.51923 1.55516 1.70685 1.73071 22.30170 22.36510 22.43781 22.48993 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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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13251 0.85920 0.97225 0.86080 1.31285 1.03079 1.03740 0.44517 0.25931 0.34751 1.13251 0.85920 0.97253 0.85734 1.27380 1.02452 1.08113 0.43323 0.22839 0.40180 1.15928 0.83085 0.82569 0.77782 0.97071 0.87013 1.19710 0.13811 0.06614 0.44467 1.15934 0.83087 0.83556 0.76695 0.98884 0.88948 1.13779 0.11498 0.07073 0.33571 1.15916 0.83108 0.82520 0.75031 0.97330 1.03304 1.10934 0.13982 0.25202 0.38648 1.17431 0.81422 0.72357 0.61922 0.85926 0.88070 0.91231 0.04921 0.14413 0.18808 1.17431 0.81422 0.72385 0.61925 0.85950 0.87911 0.91346 0.04808 0.14156 0.19845 1.17429 0.81425 0.72407 0.61896 0.84783 0.88175 0.92782 0.04162 0.12162 0.21682 1.17432 0.81424 0.72495 0.61161 0.85893 0.87861 0.91171 0.04566 0.13803 0.19386 1.17426 0.81414 0.72319 0.67125 0.86329 0.89072 0.92275 0.09919 0.16835 0.23696 1.17431 0.81428 0.72455 0.60702 0.85330 0.88121 0.91441 0.04338 0.14865 0.19485 1.17457 0.81403 0.78838 0.27234 0.89110 0.82111 0.75604 0.08660 0.06186 0.13118 1.17434 0.81411 0.76126 0.32592 0.80269 0.92402 0.86232 -0.11845 -0.05949 0.04965 1.17426 0.81436 0.72495 0.68432 0.87537 0.90768 0.91563 0.15326 0.21395 0.23229 1.17444 0.81414 0.77212 0.28113 0.80454 0.94895 0.79719 -0.15041 -0.07989 0.19917 1.17437 0.81410 0.76364 0.31500 0.80850 0.91061 0.85605 -0.10672 -0.11315 0.07966 1.17454 0.81410 0.79133 0.20576 0.86077 0.85586 0.77847 0.10447 0.07321 0.16714 1.17426 0.81419 0.74066 0.56211 0.92461 0.88956 0.84519 0.25049 0.05217 0.27581 1.17434 0.81403 0.74764 0.55853 0.92153 0.89152 0.81314 0.05505 0.20856 0.20095 1.17436 0.81406 0.75321 0.55215 0.92540 0.88679 0.80849 0.07505 0.15210 0.21618 1.17434 0.81405 0.74958 0.56821 0.92872 0.87891 0.81938 0.05579 0.14732 0.21053 1.17433 0.81408 0.74528 0.56897 0.91986 0.88343 0.82571 0.14367 0.17049 0.21830 1.17424 0.81435 0.73406 0.72562 0.96091 0.84887 0.88303 0.21165 0.13131 0.17235 1.17417 0.81437 0.72381 0.71175 0.91481 0.89731 0.93185 0.21911 0.17969 0.21236 0.51323 0.29734 0.51412 0.29801 0.51346 0.29670 0.51327 0.29267 0.51340 0.28507 0.51009 0.24820 0.51345 0.29819 0.51356 0.30003 0.51444 0.27452 0.50707 0.25494 0.51417 0.29105 0.51410 0.28945 0.51096 0.27990 0.51136 0.27285 0.51092 0.27892 0.49738 0.19860 0.50956 0.21421 0.51395 0.22863 0.50907 0.20521 0.50479 0.18577 0.51520 0.26291 0.51139 0.24326 0.51034 0.21519 0.50886 0.24999 0.50770 0.23942 0.50664 0.25161 0.50613 0.25072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.257791 -0.264461 -0.280505 -0.130254 -0.459754 -0.364996 -0.371783 -0.369033 -0.351919 -0.564105 -0.355959 0.202792 0.463624 -0.696074 0.438620 0.497942 0.174354 -0.529054 -0.385311 -0.357798 -0.346841 -0.464120 -0.656384 -0.779223 0.189433 0.187866 0.189837 0.194063 0.201530 0.241713 0.188357 0.186403 0.211047 0.237988 0.194780 0.196443 0.209139 0.215793 0.210161 0.304020 0.276230 0.257422 0.285719 0.309436 0.221895 0.245354 0.274470 0.241152 0.252877 0.241750 0.243155 0.00000 1.63684108e-01 1.22152351e+00 1.00421832e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4160 3.1048 2.5525 4.0408 -125.2545 -143.0331 -146.4000 -41.1264 -0.0068 -0.3201 12.9747 -4.8038 -8.1708 -41.1264 -0.0068 -0.3201 -258.3402 23.6153 6.0618 -25.8595 189.8783 1.1428 -32.9583 -6.3533 13.6551 -1.8650 -26336.9589 -1406.2237 -431.2991 -965.8313 202.1917 -175.1709 1.3765 106.7707 31.4874 -4887.6368 -4660.1928 -285.1540 42.2111 25.9516 8.0662 0 -1053.5411553 4.331E-9 1.484E-5 9.6463575,-3.5715439,-6.0748136,-30.5764867,-0.0050612,-0.2379741 C01 [X(C19H27N3O2)] 0.1636841 1.2215235 1.0042183 @ 0.000040942 -0.000012739 0.000017554 0.000021174 -0.000016210 0.000008690 0.000052482 0.000046832 0.000003303 -0.000034659 0.000006304 0.000019030 -0.000017355 -0.000014311 0.000018298 -0.000007831 -0.000004025 -0.000012305 0.000026392 0.000013062 0.000004907 -0.000033687 -0.000017570 0.000006251 -0.000021281 0.000008480 -0.000007980 0.000043219 0.000009330 -0.000003962 0.000007166 -0.000002048 -0.000003240 -0.000024642 0.000008331 -0.000026296 0.000010670 0.000010182 0.000000136 -0.000016548 0.000010621 -0.000009880 0.000023633 0.000011748 -0.000003173 0.000034185 0.000004466 -0.000003866 -0.000081500 -0.000036392 -0.000000329 0.000026445 -0.000023337 0.000004542 -0.000029757 -0.000013318 0.000006207 -0.000002691 0.000005972 0.000007420 0.000010117 0.000013476 0.000006580 -0.000010874 -0.000011408 0.000000520 0.000011899 0.000008758 -0.000012154 -0.000009167 0.000006130 -0.000003700 0.000002172 -0.000000004 -0.000000788 0.000003956 0.000000311 0.000008365 -0.000004055 0.000002765 -0.000002900 -0.000007694 -0.000002364 -0.000007989 0.000010603 0.000004892 -0.000000579 -0.000000719 0.000012162 -0.000017201 0.000002153 -0.000000221 -0.000003228 0.000004488 -0.000003204 0.000006072 -0.000011741 0.000001881 0.000003128 0.000002661 -0.000005785 0.000005763 -0.000003188 0.000005652 -0.000001513 -0.000002460 0.000003619 -0.000008021 0.000002392 -0.000006815 0.000004874 0.000002747 0.000010234 -0.000006664 0.000003104 -0.000002666 -0.000005105 0.000005812 0.000003629 0.000007905 -0.000013581 -0.000003195 0.000002105 -0.000000019 0.000000396 -0.000002645 -0.000002750 -0.000001227 0.000012397 -0.000010787 -0.000009356 -0.000005092 0.000003272 -0.000002559 0.000010388 -0.000003785 -0.000002816 -0.000006594 0.000000163 -0.000003651 -0.000007575 -0.000004639 -0.000001072 -0.000000381 0.000002700 -0.000007720 -0.000003078 -0.000000434 -0.000001796 0.000002087 0.000001297 -0.000003423 -0.000000284 302.2221999999998 AuxInfo=1/0/N:14,24,23,11,9,7,6,8,10,21,22,19,20,18,15,16,13,12,17,5,4,3,1,2/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:51O1O1NNNCCCCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s8;s9;s1s5s10;s3;s11;s4;s5;s2s3;s15s17;s13;s13;s16s19;s16s20;s4;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s5;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000277469 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H27N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:14,24,23,11,9,7,6,8,10,21,22,19,20,18,15,16,13,12,17,5,4,3,1,2/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:51O1O1NNNCCCCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s8;s9;s1s5s10;s3;s11;s4;s5;s2s3;s15s17;s13;s13;s16s19;s16s20;s4;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s5;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28686.inp" -scrdir="/scratch/" chk=000277469-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 000277469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000024 0.078801 0.024090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1849.2220567063 294 684 294 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C19H27N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:14,24,23,11,9,7,6,8,10,21,22,19,20,18,15,16,13,12,17,5,4,3,1,2/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:51O1O1NNNCCCCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s8;s9;s1s5s10;s3;s11;s4;s5;s2s3;s15s17;s13;s13;s16s19;s16s20;s4;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s5;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9021663 0.0498269 0.0480623 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 13418 LenP2D= 41175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.85D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 260 260 260 260 260 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1052.92676000712 -1052.30351795080 0.623242056316 -1053.20239523270 -0.898877281897 -1053.28142163664 -0.079026403936 -1053.49256523157 -0.211143594928 -1053.53211115332 -0.039545921756 -1053.53955094528 -0.007439791961 -1053.54078488589 -0.001233940604 -1053.54092306917 -0.000138183281 -1053.54093398968 -0.000010920511 -1053.54110730355 -0.000173313874 -1053.54111103015 -0.000003726595 -1053.54110852846 0.000002501687 -1053.54111167305 -0.000003144584 -1053.54111185067 -0.000000177622 -1053.54111185671 -0.000000006041 -1053.54111185704 -0.000000000333 -1053.54111185712 -0.000000000082 -1053.54111185709 0.000000000035 -1053.54111186 19 1.048236759119e+03 -6.150639519720e+03 2.199639592038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 402653184 MDV= 402474575 LenX= 402474575 LenY= 402387698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652376 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= 560000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 6.62D+02 1.71D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.34D+02 2.73D+00. 153 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 7.28D-01 6.28D-02. 153 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 4.79D-04 1.72D-03. 83 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 5.71D-08 1.93D-05. 9 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 5.35D-12 2.81D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.38D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 706 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.544 -7.302 224.122 -3.350 -10.993 150.855 555.224 19.221 488.577 -14.226 -49.125 268.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5759.100S 2018-03-20T16:47:33.000+01:00 -18.73756 -18.71948 -14.07818 -14.06582 -14.04609 -10.00650 -9.98899 -9.96336 -9.95536 -9.95190 -9.94843 -9.91982 -9.91329 -9.91142 -9.91103 -9.90803 -9.90351 -9.89962 -9.89292 -9.89035 -9.88668 -9.88632 -9.88511 -9.87816 -0.97483 -0.95101 -0.91478 -0.86486 -0.81283 -0.76600 -0.74377 -0.73228 -0.71076 -0.69459 -0.68320 -0.67116 -0.65116 -0.63605 -0.61640 -0.58567 -0.57308 -0.55412 -0.54624 -0.51986 -0.51494 -0.51005 -0.50912 -0.48903 -0.48178 -0.44633 -0.43793 -0.43122 -0.42664 -0.41070 -0.40493 -0.40113 -0.39540 -0.39432 -0.38940 -0.38542 -0.37906 -0.37587 -0.37223 -0.37076 -0.36691 -0.36194 -0.35715 -0.35473 -0.34588 -0.33681 -0.33548 -0.32843 -0.32159 -0.31552 -0.31123 -0.29705 -0.29406 -0.28827 -0.27964 -0.27919 -0.27625 -0.27202 -0.26558 -0.23877 -0.23103 -0.20495 -0.20102 -0.19202 -0.17333 -0.06089 -0.04180 -0.04001 -0.00226 0.04035 0.04312 0.05728 0.07108 0.08307 0.08332 0.08868 0.09179 0.09606 0.10202 0.10293 0.11426 0.11562 0.11912 0.12986 0.13424 0.13483 0.13854 0.13909 0.14329 0.14568 0.15015 0.15429 0.15793 0.16167 0.16350 0.16676 0.17157 0.17757 0.17996 0.18359 0.18657 0.19110 0.19558 0.19790 0.20147 0.20327 0.20711 0.20880 0.21376 0.22137 0.22388 0.22838 0.23089 0.23907 0.24269 0.24501 0.25837 0.26022 0.26284 0.26916 0.27238 0.27651 0.28018 0.28817 0.29388 0.29578 0.30342 0.30722 0.30872 0.31588 0.31886 0.32114 0.32781 0.33766 0.34118 0.34670 0.34902 0.35403 0.35873 0.36513 0.36619 0.37145 0.37297 0.37667 0.38707 0.39094 0.39679 0.40611 0.40900 0.41111 0.41837 0.43019 0.43684 0.44170 0.44427 0.44734 0.45015 0.45878 0.46357 0.47539 0.48077 0.48908 0.49260 0.50054 0.50245 0.50837 0.51505 0.52451 0.53262 0.53765 0.54850 0.56119 0.58383 0.59749 0.60813 0.61944 0.63389 0.63816 0.65124 0.66226 0.67135 0.71024 0.72110 0.73107 0.73830 0.76518 0.77489 0.78705 0.80488 0.80987 0.83113 0.84705 0.85081 0.85699 0.86772 0.87565 0.89615 0.91332 0.92334 0.92875 0.94258 0.94645 0.96056 0.96532 0.96908 0.97619 0.98308 0.99081 0.99540 1.01070 1.01375 1.01738 1.02913 1.04118 1.05655 1.05672 1.06437 1.07118 1.08577 1.09333 1.10125 1.11356 1.12092 1.13343 1.14459 1.16339 1.16901 1.17282 1.18820 1.20424 1.21267 1.22497 1.23975 1.27906 1.29954 1.30921 1.31083 1.36438 1.39598 1.41837 1.45678 1.48015 1.51924 1.55517 1.70685 1.73070 22.30171 22.36510 22.43782 22.48993 22.51744 22.53907 22.55527 22.57092 22.57683 22.60708 22.60863 22.62680 22.64084 22.66518 22.67911 22.68804 22.70005 22.72072 22.77699 31.47445 31.49842 31.54145 41.56438 41.58098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.257780 -0.264488 -0.280574 -0.130271 -0.459766 -0.364962 -0.371758 -0.369077 -0.351917 -0.564023 -0.355907 0.202801 0.463672 -0.696096 0.438628 0.497956 0.174436 -0.529079 -0.385268 -0.357805 -0.346951 -0.464052 -0.656363 -0.779232 0.189426 0.187853 0.189830 0.194050 0.201536 0.241711 0.188350 0.186394 0.211026 0.237955 0.194768 0.196427 0.209141 0.215796 0.210163 0.304012 0.276230 0.257407 0.285700 0.309462 0.221881 0.245353 0.274463 0.241149 0.252880 0.241755 0.243158 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 O O N N N C C C C C C C C C C C C C C C C C C C -0.257780 -0.264488 -0.280574 -0.130271 -0.155754 0.012317 0.012122 0.074169 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.8929 16.1867 35.4080 39.1321 47.5031 52.7916 61.5818 78.7776 89.9034 100.6785 109.6970 122.8800 134.7726 144.4066 151.5533 153.5217 174.5121 181.5763 200.5902 211.1861 229.2939 248.5317 270.9173 288.6880 310.1416 331.0163 355.5885 373.5346 401.4006 413.3198 416.1501 437.4124 467.1488 521.2420 557.6776 574.3084 595.1970 600.3192 621.2572 631.7362 642.9867 673.9090 693.3357 721.7283 723.1235 728.4654 735.2732 760.8813 799.8592 812.2928 819.4325 831.2013 843.6282 864.7019 888.4212 906.5303 931.2098 940.7285 974.9016 987.0550 989.1600 992.1510 999.1182 1011.4139 1029.8323 1031.7814 1046.7684 1050.9265 1077.4069 1079.2904 1092.2602 1092.7878 1117.8876 1125.2734 1132.8743 1167.6361 1176.2611 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