Gaussian 09 GINC-KIMIK2133 CBGUSER 000086241 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.1882999999998 0 1 AuxInfo=1/0/N:14,24,23,12,10,20,13,18,15,19,11,22,16,21,17,9,6,8,7,2,5,4,1,3/CRV:2.3,6.3,8.3,12.3,14.3,15.3,21.1,22.1/rA:51OOOO1O1NNNCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s6s9;s9;s7s10;s12;s6;s2s15;s4s7s8;s7;s3s16;s8s18;s3s5;s21;s22;s22;s10;s10;s11;s11;s12;s12;s13;s13;s6;s14;s14;s14;s15;s15;s1;s16;s18;s19;s19;s8;s20;s2;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26621.inp" -scrdir="/scratch/" chk=000086241.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000086241 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 16 16 16 14 14 14 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 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 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 0 0 0 2 2 2 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 21 22 22 23 23 23 24 24 9 39 16 46 19 21 17 21 11 15 33 13 17 18 17 20 44 10 11 12 13 25 26 27 28 14 29 30 31 32 34 35 36 16 37 38 19 40 20 41 42 43 45 22 23 24 47 48 49 50 51 1.4354 0.9725 1.4305 0.9724 1.4242 1.3642 1.2211 1.223 1.4579 1.4561 1.0186 1.4392 1.423 1.3778 1.4223 1.371 1.0125 1.5512 1.5482 1.5472 1.5297 1.0979 1.0986 1.096 1.0989 1.526 1.0963 1.0981 1.0937 1.0955 1.0951 1.0941 1.0937 1.5305 1.098 1.0979 1.527 1.0965 1.3385 1.0779 1.0957 1.0967 1.077 1.4894 1.4979 1.3411 1.095 1.0952 1.0953 1.0856 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 19 11 11 15 13 13 17 17 17 20 1 1 1 10 10 11 9 9 9 13 13 25 6 6 6 9 9 27 9 9 9 14 14 29 7 7 7 10 10 31 12 12 12 34 34 35 6 6 6 16 16 37 2 2 2 15 15 19 4 4 7 7 7 20 3 3 3 16 16 42 8 8 18 3 3 5 21 21 23 22 22 22 47 47 48 22 22 50 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 39 46 21 15 33 33 17 18 18 20 44 44 10 11 12 11 12 12 13 25 26 25 26 26 9 27 28 27 28 28 14 29 30 29 30 30 10 31 32 31 32 32 34 35 36 35 36 36 16 37 38 37 38 38 15 19 40 19 40 40 7 8 8 20 41 41 16 42 43 42 43 43 18 45 45 5 22 22 23 24 24 47 48 49 48 49 49 50 51 51 107.9667 107.5143 115.9733 110.8977 110.3414 109.2977 126.5024 124.692 108.8056 109.0927 126.3228 124.5845 108.0914 106.7229 107.1621 110.4764 111.11 113.0068 114.7465 109.6212 108.6994 109.2528 108.0452 106.1121 113.9744 110.9038 109.3408 110.4953 108.0939 103.4605 114.6984 110.5771 108.6511 109.0394 107.1288 106.3634 111.3324 106.0551 109.1163 110.536 111.4299 108.1781 109.7836 111.4953 111.6732 107.7704 107.3336 108.6191 112.0804 110.4823 110.4831 109.132 108.5515 105.9012 108.2016 108.569 107.5972 113.3327 109.523 109.4484 128.7424 127.4257 103.8318 109.0852 121.9227 128.9921 108.8386 110.1831 108.2545 111.3417 109.289 108.876 109.1846 121.3607 129.4546 125.5925 109.8498 124.5577 120.3205 117.3143 122.3651 110.5623 110.5119 111.9503 108.7017 107.4886 107.4915 120.8243 122.6722 116.5034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 46 46 46 21 21 21 19 19 15 15 15 33 33 33 11 11 11 33 33 33 17 17 17 18 18 18 13 13 18 18 13 13 17 17 20 20 44 44 17 17 44 44 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 11 9 9 9 25 25 25 26 26 26 9 9 9 29 29 29 30 30 30 6 6 6 37 37 37 38 38 38 2 2 2 15 15 15 40 40 40 7 7 41 41 3 3 5 5 21 21 21 24 24 24 21 21 23 23 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 22 22 9 9 9 16 16 16 19 19 19 21 21 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 10 11 12 15 19 40 16 42 43 5 22 9 27 28 9 27 28 16 37 38 16 37 38 10 31 32 10 31 32 4 8 4 8 20 41 20 41 4 7 4 7 18 45 18 45 13 25 26 13 25 26 13 25 26 6 27 28 6 27 28 6 27 28 14 29 30 14 29 30 14 29 30 7 31 32 7 31 32 7 31 32 34 35 36 34 35 36 34 35 36 2 19 40 2 19 40 2 19 40 3 42 43 3 42 43 3 42 43 8 45 8 45 23 24 23 24 47 48 49 47 48 49 50 51 50 51 -58.882 -177.7255 60.9486 -177.9125 58.7007 -59.6608 -179.9978 57.6515 -61.3084 -0.0039 -179.946 177.3309 -57.2161 56.2457 56.0774 -178.4697 -65.0079 177.5938 55.6504 -61.205 -60.5402 177.5164 60.6609 89.9628 -30.3204 -146.6367 -89.9996 149.7172 33.4009 0.0021 -179.9836 179.9695 -0.0162 179.9826 0.0502 0.0145 -179.9179 -179.9736 0.0124 0.0096 179.9956 -0.0041 179.9542 -179.9877 -0.0293 -62.2039 174.4439 58.8677 54.2267 -69.1255 175.2984 -179.5185 57.1293 -58.4469 -175.1835 59.1477 -53.4069 67.5385 -58.1303 -170.6849 -57.6474 176.6838 64.1292 62.1206 -174.0863 -57.7063 -179.9999 -56.2068 60.1732 -55.1575 68.6356 -174.9844 -179.4169 -61.8136 58.5121 -55.868 61.7353 -177.939 59.1533 176.7566 -62.9177 -174.107 -54.7502 66.9685 61.2849 -179.3583 -57.6395 -53.4375 65.9194 -172.3619 -178.3587 -57.9006 64.6247 -55.6467 64.8113 -172.6633 59.3338 179.7919 -57.6828 58.8621 -179.4902 -59.176 -61.3875 60.2603 -179.4256 176.0458 -62.3065 58.0077 -0.0064 -179.9604 179.9198 -0.0342 -0.0533 179.9534 -179.9961 0.0106 -60.1735 60.223 -179.9905 119.8194 -119.7841 0.0025 -179.9863 -0.0571 0.0206 179.9498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 277 306 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= 16971 LenP2D= 51454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.54D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00248 0.00313 0.00349 0.00374 0.00428 0.00497 0.00635 0.00728 0.00815 0.00854 0.00976 0.01177 0.01413 0.01448 0.01537 0.01717 0.01821 0.02168 0.02359 0.02451 0.02610 0.02704 0.02854 0.02879 0.03322 0.03741 0.04017 0.04183 0.04358 0.04425 0.04503 0.04745 0.04829 0.05045 0.05331 0.05376 0.05500 0.05597 0.05622 0.05664 0.05923 0.06234 0.06500 0.06671 0.07107 0.07228 0.07323 0.07864 0.08171 0.08435 0.08762 0.09205 0.09498 0.09668 0.12040 0.12295 0.12411 0.12628 0.12956 0.13032 0.14232 0.14843 0.15461 0.15868 0.15982 0.15997 0.16000 0.16004 0.16011 0.16019 0.16047 0.16076 0.16088 0.16231 0.17630 0.17759 0.18579 0.19140 0.21218 0.21997 0.22390 0.22547 0.22602 0.23241 0.23741 0.24325 0.24794 0.25022 0.25251 0.25419 0.25968 0.26329 0.27838 0.28047 0.28632 0.29344 0.29739 0.29899 0.31418 0.32224 0.32766 0.33487 0.33803 0.33878 0.33903 0.33937 0.33952 0.33983 0.34066 0.34096 0.34152 0.34197 0.34221 0.34227 0.34263 0.34274 0.34325 0.34409 0.34720 0.34912 0.35151 0.35381 0.35537 0.36278 0.36369 0.37325 0.37728 0.38426 0.39772 0.39926 0.40540 0.41352 0.43301 0.44625 0.45618 0.46512 0.48612 0.51464 0.52896 0.54513 0.55287 0.57736 0.69221 0.79921 0.91038 0.95227 RFO step: Lambda=-3.41857675D-07. 1 2 3 0.00189084 0.00000242 0.00000000 0.00000129 0.00000018 0.00000018 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 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 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 2.81927 1.87458 2.76699 1.89504 2.85677 2.61123 2.39752 2.39253 2.78629 2.79669 1.94236 2.78147 2.67160 2.66385 2.66749 2.66524 1.92162 2.93004 2.92756 2.94308 2.91645 2.08778 2.09827 2.08910 2.10599 2.91523 2.09550 2.10054 2.08494 2.08825 2.08831 2.08717 2.08748 2.92988 2.08937 2.10105 2.91337 2.09510 2.60532 2.05248 2.07879 2.08935 2.05077 2.83530 2.86213 2.57387 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2.91522 2.09553 2.10056 2.08491 2.08822 2.08830 2.08717 2.08748 2.92997 2.08938 2.10104 2.91351 2.09512 2.60534 2.05249 2.07876 2.08936 2.05076 2.83532 2.86217 2.57383 2.08937 2.08741 2.08455 2.06977 2.06965 1.88497 1.87422 2.07858 2.03274 1.96545 1.95080 2.13715 2.21915 1.92540 1.93910 2.12681 2.21726 1.91073 1.79357 1.91177 1.96835 1.90402 1.97190 1.98613 1.90675 1.89218 1.88693 1.90895 1.88021 1.95218 1.88789 1.99624 1.88409 1.88748 1.85033 2.01081 1.90282 1.87631 1.92024 1.90858 1.83662 1.95136 1.88002 1.89478 1.91028 1.92578 1.90044 1.92983 1.93277 1.95434 1.89036 1.87560 1.87847 1.94620 1.89149 1.98805 1.90680 1.86675 1.86166 1.92750 1.97853 1.83007 1.97814 1.89522 1.84446 2.23420 2.23822 1.81077 1.88526 2.13192 2.26590 2.00206 1.77337 1.87813 1.96129 1.91543 1.92805 1.86413 2.14724 2.27179 2.15204 1.95060 2.18053 2.07243 2.04687 2.16388 1.93634 1.93883 1.93248 1.85765 1.89490 1.90148 2.11723 2.10306 2.06290 -1.19197 2.99545 0.89509 1.55791 -0.68354 -2.68684 -1.22553 2.93735 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000026 0.007629 0.001890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.322106e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 21 22 22 23 23 23 24 24 9 39 16 46 19 21 17 21 11 15 33 13 17 18 17 20 44 10 11 12 13 25 26 27 28 14 29 30 31 32 34 35 36 16 37 38 19 40 20 41 42 43 45 22 23 24 47 48 49 50 51 1.4919 0.992 1.4642 1.0028 1.5117 1.3818 1.2687 1.2661 1.4744 1.4799 1.0279 1.4719 1.4137 1.4096 1.4116 1.4104 1.0169 1.5505 1.5492 1.5574 1.5433 1.1048 1.1104 1.1055 1.1144 1.5427 1.1089 1.1116 1.1033 1.1051 1.1051 1.1045 1.1046 1.5504 1.1056 1.1118 1.5417 1.1087 1.3787 1.0861 1.1 1.1056 1.0852 1.5004 1.5146 1.362 1.1057 1.1046 1.1031 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 9 16 19 11 11 15 13 13 17 17 17 20 1 1 1 10 10 11 9 9 9 13 13 25 6 6 6 9 9 27 9 9 9 14 14 29 7 7 7 10 10 31 12 12 12 34 34 35 6 6 6 16 16 37 2 2 2 15 15 19 4 4 7 7 7 20 3 3 3 16 16 42 8 8 18 3 3 5 21 21 23 22 22 22 47 47 48 22 22 50 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 39 46 21 15 33 33 17 18 18 20 44 44 10 11 12 11 12 12 13 25 26 25 26 26 9 27 28 27 28 28 14 29 30 29 30 30 10 31 32 31 32 32 34 35 36 35 36 36 16 37 38 37 38 38 15 19 40 19 40 40 7 8 8 20 41 41 16 42 43 42 43 43 18 45 45 5 22 22 23 24 24 47 48 49 48 49 49 50 51 51 108.0038 107.3722 119.1256 116.4489 112.5849 111.7423 122.4595 127.1394 110.3185 111.1031 121.854 127.0425 109.4735 102.7693 109.5346 112.7764 109.087 112.9885 113.8145 109.2556 108.4061 108.1056 109.3785 107.7139 111.8338 108.1697 114.3827 107.9471 108.1527 106.0218 115.2117 109.0247 107.5003 110.0235 109.3468 105.2384 111.7996 107.7155 108.5596 109.4473 110.3525 108.8866 110.5734 110.7374 111.9751 108.3089 107.4609 107.6317 111.4886 108.373 113.9087 109.2622 106.9671 106.6664 110.4444 113.3619 104.8301 113.3407 108.5975 105.6849 128.0159 128.2366 103.7475 108.017 122.1516 129.8253 114.7221 101.6053 107.6043 112.3619 109.7495 110.4709 106.8079 123.0293 130.1616 123.3086 111.7521 124.9389 118.7496 117.2756 123.9748 110.9424 111.0898 110.722 106.4329 108.5697 108.9493 121.3061 120.496 118.1977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 39 39 39 46 46 46 21 21 21 19 19 15 15 15 33 33 33 11 11 11 33 33 33 17 17 17 18 18 18 13 13 18 18 13 13 17 17 20 20 44 44 17 17 44 44 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 11 9 9 9 25 25 25 26 26 26 9 9 9 29 29 29 30 30 30 6 6 6 37 37 37 38 38 38 2 2 2 15 15 15 40 40 40 7 7 41 41 3 3 5 5 21 21 21 24 24 24 21 21 23 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 22 9 9 9 16 16 16 19 19 19 21 21 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 10 11 12 15 19 40 16 42 43 5 22 9 27 28 9 27 28 16 37 38 16 37 38 10 31 32 10 31 32 4 8 4 8 20 41 20 41 4 7 4 7 18 45 18 45 13 25 26 13 25 26 13 25 26 6 27 28 6 27 28 6 27 28 14 29 30 14 29 30 14 29 30 7 31 32 7 31 32 7 31 32 34 35 36 34 35 36 34 35 36 2 19 40 2 19 40 2 19 40 3 42 43 3 42 43 3 42 43 8 45 8 45 23 24 23 24 47 48 49 47 48 49 50 51 50 -68.1323 171.7899 51.4375 89.18 -39.254 -154.0258 -70.1554 168.3687 52.2817 8.4 -171.8209 -171.7362 -52.9942 64.8904 57.3423 176.0843 -66.031 148.9358 28.6487 -89.8937 -79.7495 159.9634 41.421 79.8288 -40.4492 -158.2049 -96.5386 143.1834 25.4276 2.3238 -177.6932 179.2364 -0.7805 177.471 -3.3455 0.739 179.9225 -179.4618 0.5552 0.3184 -179.6645 -0.128 -179.7674 -179.8942 0.4664 -61.8913 177.1782 60.0543 51.8578 -69.0727 173.8033 178.2641 57.3335 -59.7904 170.5567 51.6827 -62.6172 52.7888 -66.0852 179.6149 -71.5013 169.6247 55.3248 58.4717 -177.288 -63.6951 178.2786 -57.481 56.1119 -55.4368 68.8036 -177.6035 171.6823 -69.0576 50.7517 -66.7464 52.5137 172.323 50.2761 169.5362 -70.6544 -170.4017 -50.3423 69.7924 65.8835 -174.0571 -53.9224 -49.2321 70.8273 -169.038 167.2087 -64.3458 52.7747 -73.0285 55.417 172.5375 42.0748 170.5203 -72.3592 86.4157 -158.1873 -34.8541 -40.5111 74.8859 -161.7809 -159.3238 -43.9268 79.4064 -0.3658 179.2386 -179.4657 0.1387 -0.9172 179.0251 178.8577 -1.2001 -60.9132 57.267 178.4663 119.1487 -122.6711 -1.4718 -179.6048 0.2261 0.3342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.1882999999998 AuxInfo=1/0/N:14,24,23,12,10,20,13,18,15,19,11,22,16,21,17,9,6,8,7,2,5,4,1,3/CRV:2.3,6.3,8.3,12.3,14.3,15.3,21.1,22.1/rA:51OOOO1O1NNNCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s6s9;s9;s7s10;s12;s6;s2s15;s4s7s8;s7;s3s16;s8s18;s3s5;s21;s22;s22;s10;s10;s11;s11;s12;s12;s13;s13;s6;s14;s14;s14;s15;s15;s1;s16;s18;s19;s19;s8;s20;s2;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2209176 0.1871935 0.1126605 -14.03446 -14.03196 -13.98447 -10.00648 -10.00077 -9.96135 -9.95248 -9.93747 -9.93060 -9.92411 -9.92103 -9.91477 -9.91281 -9.90133 -9.89972 -9.89348 -9.88408 -9.87910 -9.87190 -1.01160 -0.97294 -0.95228 -0.94750 -0.92548 -0.90985 -0.84222 -0.84027 -0.73446 -0.72703 -0.70579 -0.69615 -0.67090 -0.65197 -0.62909 -0.60872 -0.60234 -0.57705 -0.56611 -0.56466 -0.52717 -0.52374 -0.52104 -0.49245 -0.48187 -0.45368 -0.45218 -0.44701 -0.43745 -0.43279 -0.42661 -0.41883 -0.41582 -0.40690 -0.40443 -0.39827 -0.39388 -0.38733 -0.38204 -0.37767 -0.37254 -0.35985 -0.35678 -0.35019 -0.34507 -0.34180 -0.33859 -0.32919 -0.32628 -0.32066 -0.32028 -0.31129 -0.30869 -0.30454 -0.29818 -0.29204 -0.28801 -0.27097 -0.26491 -0.25496 -0.24041 -0.22314 -0.21887 -0.21535 -0.20896 -0.20646 -0.17337 -0.15914 -0.05477 0.01083 0.02881 0.03753 0.04092 0.05123 0.05672 0.05882 0.07474 0.08976 0.09164 0.09999 0.10468 0.11612 0.11732 0.12139 0.12733 0.13262 0.13305 0.13474 0.13878 0.13989 0.14416 0.14853 0.15641 0.16091 0.16275 0.16495 0.16758 0.17281 0.17654 0.18216 0.18465 0.19067 0.19777 0.20071 0.20661 0.20921 0.21041 0.21348 0.22081 0.22266 0.22406 0.22901 0.23237 0.23922 0.24344 0.24461 0.25343 0.25871 0.25970 0.26641 0.27217 0.28063 0.28700 0.29472 0.30322 0.30790 0.31189 0.31721 0.32523 0.32669 0.33431 0.34188 0.34595 0.35271 0.35395 0.35821 0.36107 0.36726 0.37135 0.37527 0.38267 0.38788 0.39265 0.39887 0.40509 0.41097 0.41217 0.42230 0.42869 0.44373 0.44853 0.45595 0.47219 0.47498 0.47645 0.48425 0.48912 0.49412 0.50798 0.52150 0.53001 0.54007 0.55282 0.55934 0.56928 0.57828 0.58781 0.60823 0.61280 0.61675 0.62818 0.64158 0.64579 0.66697 0.69241 0.69942 0.72635 0.73659 0.73812 0.74485 0.75160 0.77902 0.78258 0.79280 0.81508 0.81774 0.82307 0.83459 0.84102 0.85956 0.87153 0.87903 0.88669 0.89341 0.89521 0.91022 0.91397 0.92567 0.93637 0.94685 0.96054 0.97653 0.98004 0.98578 1.00163 1.00899 1.02352 1.04193 1.04266 1.05228 1.06857 1.07244 1.08435 1.09674 1.10859 1.11445 1.12173 1.12305 1.12870 1.13596 1.14644 1.16279 1.16435 1.18250 1.19471 1.20810 1.21365 1.24707 1.25203 1.25579 1.26578 1.27522 1.29957 1.34104 1.34634 1.37932 1.39122 1.40967 1.48170 1.50940 1.61403 1.70657 1.74072 1.75715 1.80576 1.83618 22.36242 22.37839 22.42566 22.47771 22.51170 22.57366 22.58934 22.60502 22.61580 22.63588 22.65258 22.66089 22.66977 22.67252 22.68643 22.72947 31.45342 31.50043 31.53036 41.52151 41.54697 41.56757 41.58964 41.59437 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 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-0.00660 -0.03149 0.10603 0.01178 -0.01109 -0.00155 0.00193 0.07472 0.00400 0.00401 -0.00219 -0.02214 0.05341 -0.00797 -0.04315 -0.00054 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 -4.5351 0.4453 0.9849 4.6621 -132.9150 -121.5319 -147.9193 -7.8027 -6.3939 -11.6699 1.2071 12.5902 -13.7972 -7.8027 -6.3939 -11.6699 -40.3858 147.3400 1.9163 6.9133 17.5418 3.6900 12.7452 9.0048 69.6506 -19.9214 -6039.5413 -4736.8119 -854.2785 -230.3412 -17.6927 -161.7719 67.9889 -15.8474 -2.6097 -1829.2738 -1279.6361 -1022.6895 -176.5551 75.5471 -36.9277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1882999999998 AuxInfo=1/0/N:14,24,23,12,10,20,13,18,15,19,11,22,16,21,17,9,6,8,7,2,5,4,1,3/CRV:2.3,6.3,8.3,12.3,14.3,15.3,21.1,22.1/rA:51OOOO1O1NNNCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s6s9;s9;s7s10;s12;s6;s2s15;s4s7s8;s7;s3s16;s8s18;s3s5;s21;s22;s22;s10;s10;s11;s11;s12;s12;s13;s13;s6;s14;s14;s14;s15;s15;s1;s16;s18;s19;s19;s8;s20;s2;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2260779 0.1752854 0.1278886 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 281 281 281 282 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 17135 LenP2D= 52323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.62D-03 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= 287 287 287 287 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1164.16685370274 -1164.08332525182 0.083528450915 -1164.55021151030 -0.466886258477 -1164.39007281934 0.160138690962 -1164.68438718408 -0.294314364739 -1164.74783922929 -0.063452045217 -1164.74894771439 -0.001108485096 -1164.74978774778 -0.000840033388 -1164.74983970996 -0.000051962187 -1164.74984403458 -0.000004324618 -1164.74992946798 -0.000085433397 -1164.74992943370 0.000000034279 -1164.74992984198 -0.000000408286 -1164.74993013484 -0.000000292857 -1164.74993016464 -0.000000029797 -1164.74993016667 -0.000000002028 -1164.74993016686 -0.000000000193 -1164.74993016698 -0.000000000119 -1164.74993017 18 1.160860421877e+03 -7.180785244340e+03 2.626528561081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401411. IVT= 282076 IEndB= 282076 NGot= 4160749568 MDV= 3220184198 LenX= 3220184198 LenY= 3220097321 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78423958e+00 1.75175189e-01 3.87471682e-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 8 8 8 7 7 7 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 -0.001231433 -0.007652214 -0.033558099 0.003350135 -0.014080983 -0.026732453 -0.003407086 -0.007264661 -0.020105875 0.048467246 -0.034004328 0.007223669 0.001082565 0.005403953 0.046740479 0.002496541 0.015121280 0.006789634 0.012526536 0.008950561 0.005004677 0.011839276 -0.011941197 0.000991363 0.017313554 0.007655580 0.016213243 -0.000392728 -0.007354931 0.006788193 -0.015043242 -0.006597545 -0.004994318 0.004946293 -0.000295915 0.002155406 0.009977749 -0.008293409 -0.000110483 -0.000548300 -0.002762845 0.000465506 0.010897965 -0.003662995 -0.004217957 -0.005208173 0.014505350 0.001195398 -0.028836386 0.022277510 -0.003686538 -0.033713720 -0.009988582 -0.015002154 -0.013410530 -0.014785638 0.018814323 -0.013456915 0.045262021 0.009333397 0.006282326 0.015113197 -0.038878091 -0.001244571 -0.003883122 -0.003308797 -0.000101939 -0.001673902 -0.003475992 0.008174134 0.016034933 0.001116840 0.005382439 -0.000701822 0.001738840 -0.008118064 0.002334014 0.003316069 0.003241298 0.006783458 -0.000219372 -0.008829167 -0.009425449 -0.006934193 0.004320211 0.002325789 0.006505167 -0.004549516 0.007531604 0.002907108 0.005078098 -0.005324681 -0.001934347 -0.003721931 -0.001019393 -0.004642348 -0.004606238 -0.003680258 0.009428299 -0.003070995 -0.003882697 0.004972771 -0.002258624 -0.000131738 -0.005928109 0.005131233 -0.005309903 -0.002722740 0.002311096 0.005416616 -0.000684064 0.000818660 -0.012787780 -0.005758745 -0.014277866 0.006815013 0.004047375 -0.008346888 -0.001059266 0.013178864 -0.005491645 -0.000029312 -0.002590293 -0.004289517 0.003000809 0.003241665 0.004762140 -0.001470661 0.008773725 0.007086657 -0.004362971 0.001330840 -0.004374362 0.005395891 -0.000187760 0.014951440 -0.004063567 0.006478152 -0.000270000 -0.007628576 -0.001230877 -0.005300900 -0.004668173 -0.001317472 0.002605021 0.005530483 -0.002086942 0.002301248 0.004209360 -0.005857498 -0.001243125 0.000121089 0.007414510 0.048467246 0.011800378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.79264230347 -1164.79272764175 -0.000085338273 -1164.79272636647 0.000001275277 -1164.79272827855 -0.000001912082 -1164.79272845981 -0.000000181261 -1164.79272853260 -0.000000072787 -1164.79272853646 -0.000000003859 -1164.79272853666 -0.000000000201 -1164.79272853662 0.000000000037 -1164.79272853670 -0.000000000072 -1164.79272854 10 1.159268793904e+03 -7.215185527283e+03 2.644454101090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401411. IVT= 282076 IEndB= 282076 NGot= 4160749568 MDV= 3220184198 LenX= 3220184198 LenY= 3220097321 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13237 0.85941 0.94381 0.93640 1.06167 1.30312 1.06525 0.28556 0.50657 0.37250 1.13232 0.85951 0.94160 0.90801 0.98856 1.20443 1.25525 0.23954 0.45934 0.46751 1.13240 0.85926 0.94854 0.90865 1.12815 1.22920 1.05717 0.30588 0.44604 0.26029 1.13248 0.85925 0.96607 0.86181 1.08273 1.15009 1.15856 0.36372 0.35569 0.37419 1.13248 0.85923 0.96677 0.86821 1.13189 1.05563 1.20246 0.34514 0.31911 0.41198 1.15929 0.83110 0.82462 0.75873 0.90826 1.19331 0.95833 0.10593 0.40789 0.17730 1.15919 0.83110 0.82685 0.68951 1.09196 0.99028 1.00640 0.30978 0.10636 0.14826 1.15914 0.83121 0.82744 0.71861 1.10450 0.98801 1.03009 0.35472 0.16464 0.21987 1.17454 0.81386 0.74238 0.50834 0.87809 0.88247 0.71826 0.03442 -0.02313 -0.04340 1.17429 0.81411 0.72511 0.63022 0.88548 0.86363 0.91689 0.14867 0.07474 0.20147 1.17431 0.81416 0.72874 0.67890 0.87167 0.93592 0.82995 0.12080 0.23910 0.10773 1.17431 0.81419 0.72301 0.62985 0.88526 0.87270 0.89763 0.18056 0.06326 0.18221 1.17427 0.81416 0.72829 0.68977 0.96012 0.78043 0.90810 0.16724 0.04833 0.14474 1.17423 0.81435 0.72214 0.69372 0.91798 0.87354 0.91717 0.23210 0.15622 0.21013 1.17435 0.81420 0.73395 0.62954 0.78473 0.92694 0.91694 0.03597 0.22758 0.13236 1.17447 0.81402 0.74385 0.53700 0.76880 0.83582 0.93365 0.04686 0.06005 0.18936 1.17441 0.81444 0.78475 0.11689 0.83610 0.83951 0.83971 0.13595 0.08271 0.16248 1.17431 0.81443 0.75885 0.42338 0.85917 0.82033 0.93713 0.20796 0.00532 0.16168 1.17446 0.81400 0.74974 0.65921 1.00142 0.89591 0.67783 0.24666 0.10431 0.05838 1.17431 0.81443 0.75344 0.44996 0.84303 0.94628 0.82342 0.19007 0.15171 0.07193 1.17464 0.81388 0.80832 0.26390 0.77810 0.80757 0.85758 0.10248 0.11357 0.08748 1.17446 0.81405 0.76444 0.35984 0.90576 0.81518 0.84427 -0.07484 0.03816 0.00169 1.17419 0.81429 0.72332 0.74063 0.89581 0.90334 0.93172 0.16369 0.19357 0.21217 1.17446 0.81416 0.75871 0.64163 0.90306 0.82054 0.87517 0.16068 0.25893 0.22334 0.50883 0.24230 0.51295 0.28683 0.51648 0.24653 0.51460 0.25863 0.51325 0.28100 0.51320 0.28782 0.50929 0.19100 0.51120 0.26166 0.50719 0.24234 0.51043 0.27465 0.50813 0.25954 0.51244 0.26222 0.51657 0.26931 0.51212 0.25284 0.49010 0.18381 0.51597 0.26755 0.51105 0.22552 0.50283 0.19423 0.50954 0.24577 0.48903 0.18008 0.51031 0.22687 0.46382 0.16907 0.50718 0.25914 0.50532 0.24927 0.51025 0.27368 0.51278 0.25714 0.50707 0.23469 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 O O O N N N 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 -0.466649 -0.456048 -0.275585 -0.304585 -0.292921 -0.324750 -0.159691 -0.398230 0.314164 -0.434610 -0.501257 -0.422984 -0.415444 -0.711579 -0.376542 -0.103883 0.213037 -0.162569 -0.381909 -0.218565 0.192477 0.357004 -0.752728 -0.630692 0.248864 0.200220 0.236993 0.226764 0.205750 0.198981 0.299704 0.227133 0.250462 0.214917 0.232334 0.225343 0.214120 0.235037 0.326092 0.216480 0.263428 0.302938 0.244691 0.330883 0.262824 0.367106 0.233685 0.245409 0.216064 0.230079 0.258236 0.00000 -2.26375462e+00 1.88245349e+00 -8.86171389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7539 4.7847 -2.2524 7.8150 -141.7905 -132.8981 -145.8339 9.0249 -11.6270 3.5682 -1.6163 7.2761 -5.6597 9.0249 -11.6270 3.5682 -83.8956 195.0314 -34.0693 -79.7230 75.4810 -61.8673 16.4682 65.6462 18.8739 19.8585 -5831.8416 -4114.0980 -1697.2932 287.4443 92.0081 54.7932 153.1957 79.9460 -122.1655 -1826.3478 -1211.3159 -945.1775 -33.1489 -80.0866 63.0738 0 -1164.7927285 4.601E-9 3.196E-5 -1.2017072,5.4095828,-4.2078756,6.7097789,-8.6444005,2.6528817 C01 [X(C16H27N3O5)] -2.2637546 1.8824535 -0.8861714 @ 0.000012807 -0.000009875 -0.000031649 -0.000031375 0.000009650 -0.000015219 0.000013488 0.000020292 -0.000065239 -0.000010864 -0.000011134 -0.000009300 0.000068496 -0.000095728 0.000064493 0.000004964 -0.000122692 -0.000041163 -0.000020590 -0.000022191 -0.000050407 0.000032416 -0.000032380 0.000009630 0.000007049 0.000018483 0.000005112 -0.000034290 0.000000945 0.000028113 0.000023600 0.000075881 0.000115807 0.000004004 0.000007412 -0.000026926 0.000010435 0.000023902 0.000023731 0.000008303 -0.000005389 0.000010335 -0.000094971 0.000108421 0.000017726 0.000079244 -0.000064657 -0.000012489 -0.000018010 0.000024671 0.000037315 0.000020219 -0.000001127 -0.000011813 -0.000024540 -0.000014458 0.000032666 -0.000038773 0.000027713 -0.000019907 -0.000133463 0.000084739 -0.000008283 0.000030799 -0.000012941 -0.000004509 -0.000003124 -0.000015282 0.000002939 0.000002188 0.000008977 0.000009513 0.000022147 -0.000023039 -0.000004296 0.000004428 0.000010112 -0.000010493 0.000012325 -0.000010721 -0.000011252 -0.000022462 -0.000018446 -0.000013155 0.000000817 0.000006365 0.000013990 -0.000005445 -0.000005526 -0.000005900 0.000022182 -0.000006098 -0.000024519 -0.000020244 -0.000018738 0.000013471 0.000017758 0.000007848 -0.000042464 -0.000000663 -0.000003180 0.000004458 0.000004239 -0.000004054 -0.000005222 0.000007938 -0.000001665 -0.000008957 0.000004285 -0.000023609 -0.000002301 0.000012490 -0.000008298 0.000027165 -0.000002522 -0.000010860 0.000004527 -0.000034902 0.000030542 0.000000091 0.000003087 -0.000000024 -0.000012974 0.000005863 0.000029823 -0.000000210 0.000009000 0.000000596 0.000029720 -0.000008520 0.000004161 0.000002693 0.000000674 0.000003537 0.000002207 0.000048891 0.000023437 -0.000032249 0.000003007 0.000002670 0.000009929 0.000001119 0.000016188 0.000005199 0.000001223 -0.000000005 -0.000002468 0.000002904 -0.000000354 -0.000001582 0.000002366 -0.000003895 0.000004116 314.1882999999998 AuxInfo=1/0/N:14,24,23,12,10,20,13,18,15,19,11,22,16,21,17,9,6,8,7,2,5,4,1,3/CRV:2.3,6.3,8.3,12.3,14.3,15.3,21.1,22.1/rA:51OOOO1O1NNNCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s6s9;s9;s7s10;s12;s6;s2s15;s4s7s8;s7;s3s16;s8s18;s3s5;s21;s22;s22;s10;s10;s11;s11;s12;s12;s13;s13;s6;s14;s14;s14;s15;s15;s1;s16;s18;s19;s19;s8;s20;s2;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000086241 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C16H27N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1882999999998 0 1 AuxInfo=1/0/N:14,24,23,12,10,20,13,18,15,19,11,22,16,21,17,9,6,8,7,2,5,4,1,3/CRV:2.3,6.3,8.3,12.3,14.3,15.3,21.1,22.1/rA:51OOOO1O1NNNCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s6s9;s9;s7s10;s12;s6;s2s15;s4s7s8;s7;s3s16;s8s18;s3s5;s21;s22;s22;s10;s10;s11;s11;s12;s12;s13;s13;s6;s14;s14;s14;s15;s15;s1;s16;s18;s19;s19;s8;s20;s2;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16372.inp" -scrdir="/scratch/" chk=000086241-Freq.chk nprocshared=8 mem=31GB #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 000086241 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 16 16 16 14 14 14 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 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 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 0 0 0 2 2 2 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| 0.000247 0.000063 0.060835 0.024288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.740541e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2246.6698851178 294 684 294 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C16H27N3O5 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 0 314.1882999999998 AuxInfo=1/0/N:14,24,23,12,10,20,13,18,15,19,11,22,16,21,17,9,6,8,7,2,5,4,1,3/CRV:2.3,6.3,8.3,12.3,14.3,15.3,21.1,22.1/rA:51OOOO1O1NNNCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s6s9;s9;s7s10;s12;s6;s2s15;s4s7s8;s7;s3s16;s8s18;s3s5;s21;s22;s22;s10;s10;s11;s11;s12;s12;s13;s13;s6;s14;s14;s14;s15;s15;s1;s16;s18;s19;s19;s8;s20;s2;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2260779 0.1752854 0.1278886 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= 17135 LenP2D= 52323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.62D-03 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= 287 287 287 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1164.25151300128 -1164.40356888681 -0.152055885531 -1164.55514645245 -0.151577565633 -1163.58036578035 0.974780672098 -1164.71248643818 -1.132120657828 -1164.76977268416 -0.057286245986 -1164.79117015544 -0.021397471273 -1164.79237870448 -0.001208549044 -1164.79250138056 -0.000122676079 -1164.79251723503 -0.000015854472 -1164.79270406288 -0.000186827849 -1164.79270266543 0.000001397455 -1164.79270486972 -0.000002204299 -1164.79270489997 -0.000000030245 -1164.79270495368 -0.000000053712 -1164.79270496668 -0.000000013004 -1164.79270496719 -0.000000000504 -1164.79270496726 -0.000000000070 -1164.79270496722 0.000000000033 -1164.79270497 19 1.159268988673e+03 -7.215186117460e+03 2.644454538702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401903. IVT= 282568 IEndB= 282568 NGot= 4160749568 MDV= 3220183706 LenX= 3220183706 LenY= 3220096829 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160748760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953134227. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 2.74D+02 6.54D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.21D+02 2.42D+00. 153 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 3.03D-01 5.22D-02. 153 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.09D-04 8.03D-04. 80 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.26D-08 9.16D-06. 6 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.62D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 5.50D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 701 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.167 9.320 211.122 -0.254 10.608 192.775 368.126 39.935 318.883 5.245 19.343 360.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4950.700S 2017-06-13T21:48:39.000+02:00 -18.80693 -18.76367 -18.76274 -18.72505 -18.72011 -14.04772 -14.04660 -13.98081 -10.03264 -10.01638 -9.96263 -9.94434 -9.94119 -9.93805 -9.93712 -9.93544 -9.93346 -9.91741 -9.91197 -9.91155 -9.90542 -9.89788 -9.89672 -9.88756 -1.00812 -0.96615 -0.93018 -0.92881 -0.89813 -0.89524 -0.83818 -0.82019 -0.74409 -0.73067 -0.70171 -0.68493 -0.67522 -0.64932 -0.63075 -0.62459 -0.59878 -0.57975 -0.56923 -0.56683 -0.52592 -0.52490 -0.50920 -0.48838 -0.47619 -0.44914 -0.44701 -0.44311 -0.43811 -0.43496 -0.42536 -0.42039 -0.41077 -0.40803 -0.40305 -0.39868 -0.39593 -0.39097 -0.38643 -0.38396 -0.37360 -0.36410 -0.35681 -0.35196 -0.34699 -0.34323 -0.33729 -0.33658 -0.33138 -0.32965 -0.32397 -0.31078 -0.30565 -0.30344 -0.29919 -0.29525 -0.28651 -0.27525 -0.27220 -0.25784 -0.25178 -0.24153 -0.22518 -0.22241 -0.21359 -0.19416 -0.17270 -0.16606 -0.09051 -0.01106 0.01254 0.02001 0.03336 0.03894 0.04840 0.05479 0.07173 0.08213 0.08652 0.09422 0.09902 0.10187 0.10852 0.11208 0.11654 0.12034 0.12434 0.12765 0.13036 0.13284 0.13888 0.14505 0.14920 0.15357 0.15652 0.15845 0.16377 0.16837 0.17056 0.17200 0.17425 0.17966 0.18677 0.18853 0.19331 0.19603 0.20149 0.20763 0.21732 0.21855 0.22231 0.22603 0.22716 0.23580 0.23647 0.24244 0.24588 0.25015 0.25078 0.25791 0.26851 0.27709 0.28165 0.28894 0.29703 0.29939 0.30315 0.30445 0.31645 0.32243 0.32542 0.32832 0.33362 0.34489 0.34507 0.35069 0.35581 0.35759 0.36215 0.36631 0.37976 0.38712 0.39005 0.39554 0.39826 0.40264 0.40470 0.41436 0.41994 0.42833 0.43678 0.44154 0.44699 0.45829 0.46407 0.47523 0.48615 0.49596 0.49940 0.51421 0.52266 0.52664 0.54343 0.54558 0.55974 0.56287 0.57315 0.58529 0.59520 0.59610 0.60923 0.61949 0.64107 0.65649 0.67437 0.68933 0.69571 0.70580 0.71742 0.73434 0.74655 0.78150 0.78768 0.79767 0.80930 0.80944 0.82976 0.83137 0.83921 0.85378 0.86135 0.86686 0.87758 0.88838 0.89664 0.90484 0.91612 0.92274 0.92817 0.95345 0.95779 0.96756 0.97772 0.98840 1.00022 1.00563 1.01550 1.02297 1.04585 1.05903 1.07770 1.07959 1.08991 1.10099 1.10375 1.10718 1.12408 1.13157 1.14071 1.15205 1.15743 1.16808 1.18488 1.20345 1.20483 1.21578 1.22365 1.23885 1.25651 1.26769 1.27936 1.30162 1.32695 1.34123 1.36069 1.38156 1.42232 1.45950 1.50227 1.51490 1.58690 1.67030 1.70986 1.73449 1.76254 1.81632 22.31448 22.35635 22.41113 22.47108 22.50175 22.54540 22.59806 22.59925 22.61696 22.62429 22.62894 22.64586 22.65821 22.66357 22.68273 22.68944 31.44356 31.48590 31.52007 41.51917 41.54948 41.55944 41.56301 41.57812 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 O O O N N N 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 -0.466741 -0.456024 -0.275579 -0.304612 -0.292910 -0.324796 -0.159694 -0.398231 0.314672 -0.434843 -0.501387 -0.422910 -0.415385 -0.711726 -0.376545 -0.104048 0.213051 -0.162624 -0.381593 -0.218525 0.192386 0.356988 -0.752766 -0.630673 0.248875 0.200243 0.236973 0.226748 0.205742 0.198951 0.299678 0.227118 0.250455 0.214938 0.232373 0.225370 0.214132 0.235061 0.326098 0.216488 0.263431 0.302881 0.244643 0.330889 0.262818 0.367127 0.233682 0.245440 0.216084 0.230059 0.258220 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 O O O N N N C C C C C C C C C C C C C C C C -0.140644 -0.088897 -0.275579 -0.304612 -0.292910 -0.074341 -0.159694 -0.067342 0.314672 0.014275 -0.037667 -0.018216 0.111411 -0.039044 0.072648 0.112439 0.213051 0.100806 0.165930 0.044294 0.192386 0.356988 -0.057560 -0.142393 0.00000 2.46928920e+00 1.37395226e+00 1.21200340e+00 2.24166633e+02 9.31953254e+00 2.11121933e+02 -2.53829105e-01 1.06076844e+01 1.92775192e+02 -10.6769 -4.8431 0.0005 0.0006 0.0007 6.3925 12.7034 21.5943 27.1339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3584 21.4507 27.1090 35.8300 54.4402 62.1912 62.9344 67.7532 70.7225 85.0271 94.2731 131.9299 137.8672 150.8220 166.3236 170.7018 201.1558 212.6410 218.4707 227.1656 254.1969 263.9088 274.3469 293.1467 306.4886 311.2129 316.1556 334.2499 360.0219 379.2403 395.8259 404.4180 419.0827 459.5386 468.0085 488.7907 527.9526 541.6668 563.5123 565.1785 600.6201 624.4262 634.7481 644.2451 654.2540 661.2737 684.2510 713.7188 742.1252 743.6074 765.1860 775.1359 784.5002 793.0749 807.2161 821.9560 870.8222 879.0912 893.0432 913.9375 916.1647 946.8326 975.0974 984.6305 990.4922 1010.2838 1018.8358 1025.4470 1041.2907 1052.3848 1062.1340 1067.7075 1077.2609 1080.4763 1099.0986 1103.9517 1129.3476 1139.7163 1143.1165 1160.3489 1163.7760 1167.2709 1203.3524 1241.6278 1248.0160 1254.0209 1260.0983 1262.2611 1279.6814 1299.5499 1310.3336 1316.4534 1331.8470 1335.9445 1339.6746 1357.0101 1359.8917 1373.0952 1380.8532 1388.8952 1391.1136 1396.4409 1400.3574 1413.9858 1420.6505 1441.2461 1449.0735 1451.7729 1455.5485 1469.9343 1471.1160 1473.5005 1475.3210 1482.7511 1488.4312 1507.3980 1571.4532 1582.1962 1651.4102 1664.5626 2912.8783 2945.0988 2951.8739 2971.8870 2986.3589 2987.2804 2994.9532 3007.7948 3016.6961 3025.2720 3028.9442 3043.5262 3053.4315 3069.6387 3077.6610 3086.5772 3089.8414 3097.3679 3105.1091 3118.2056 3217.9871 3238.6879 3269.9461 3341.3621 3452.4618 3543.5653 3628.2162 5.0682 5.6305 3.3147 6.1373 4.0948 4.5118 4.1971 4.6550 4.7492 5.0584 3.3480 2.2075 4.4191 4.4685 1.0777 2.8100 1.7388 3.7306 3.0598 2.7025 3.6528 3.5594 3.4516 1.5933 2.7351 2.4751 2.4220 2.5105 3.2878 3.0809 3.6778 2.9469 3.0420 3.9992 2.8615 4.1474 3.4191 1.3439 3.6501 2.8094 3.0456 1.4326 1.4046 1.4792 1.3464 1.6864 4.5531 5.6652 3.5734 4.2186 1.2759 2.2407 2.1729 1.2921 2.4690 3.6727 3.6559 3.7195 2.5186 2.5281 2.3286 1.8517 1.8134 2.6137 1.3166 1.3987 2.0469 1.8484 2.1826 1.5081 1.7268 2.1534 2.1019 2.4321 1.6789 1.7983 2.3162 1.9339 3.9981 2.2802 3.0997 2.6757 1.4442 1.4147 1.4356 1.6452 1.2035 1.3952 1.2589 3.0369 1.4423 1.3410 1.4467 1.4938 1.5328 1.9006 1.4863 1.4486 1.3325 1.4603 1.2395 1.1665 2.3160 1.2533 1.2545 1.1049 1.1693 1.1520 1.0456 1.0661 1.0615 1.0988 1.0593 1.0997 1.0661 1.0766 4.8082 7.7620 5.1215 8.3616 1.0707 1.0674 1.0633 1.0646 1.0364 1.0365 1.0837 1.0964 1.0609 1.0620 1.0876 1.0938 1.0939 1.0966 1.0995 1.1000 1.1050 1.1008 1.0618 1.1059 1.1157 1.0916 1.1099 1.0668 1.0741 1.0657 1.0814 0.0005 0.0015 0.0014 0.0046 0.0072 0.0103 0.0098 0.0126 0.0140 0.0215 0.0175 0.0226 0.0495 0.0599 0.0176 0.0482 0.0415 0.0994 0.0860 0.0822 0.1391 0.1461 0.1531 0.0807 0.1514 0.1412 0.1426 0.1653 0.2511 0.2611 0.3395 0.2840 0.3148 0.4976 0.3693 0.5838 0.5615 0.2323 0.6829 0.5287 0.6473 0.3291 0.3334 0.3617 0.3396 0.4345 1.2560 1.7003 1.1596 1.3744 0.4402 0.7932 0.7879 0.4788 0.9479 1.4619 1.6334 1.6935 1.1835 1.2441 1.1516 0.9781 1.0159 1.4930 0.7611 0.8411 1.2518 1.1452 1.3943 0.9841 1.1478 1.4463 1.4372 1.6729 1.1949 1.2913 1.7406 1.4801 3.0781 1.8089 2.4735 2.1480 1.2322 1.2850 1.3174 1.5243 1.1259 1.3097 1.2146 3.0218 1.4591 1.3693 1.5119 1.5708 1.6208 2.0621 1.6194 1.6091 1.4970 1.6597 1.4133 1.3402 2.6759 1.4763 1.4917 1.3523 1.4466 1.4305 1.3052 1.3572 1.3536 1.4056 1.3584 1.4245 1.3915 1.4413 6.9957 11.4484 8.2293 13.6502 5.3523 5.4548 5.4591 5.5397 5.4458 5.4499 5.7270 5.8440 5.6884 5.7268 5.8789 5.9693 6.0091 6.0882 6.1359 6.1746 6.2156 6.2222 6.0316 6.3353 6.8071 6.7461 6.9920 7.0177 7.5429 7.8844 8.3874 1.0183 0.9033 0.1218 2.1111 1.4366 3.2953 1.3618 1.5993 1.4388 0.3195 1.1131 0.8606 1.8502 0.3127 1.1944 1.2417 0.9060 9.7117 1.3649 5.3813 12.7111 13.4108 3.6996 86.2065 15.2535 43.2870 4.2429 13.5889 14.3288 12.9156 0.7825 11.0522 4.4768 2.9408 8.5888 12.3383 10.6649 57.5793 17.1407 8.9736 3.2894 3.9131 44.2616 38.8226 179.2691 95.7896 21.4239 0.9699 2.4136 5.5509 0.4815 2.9868 17.0110 1.7794 17.6472 11.3963 38.3058 16.1129 7.4058 15.9608 39.5009 4.2222 17.0436 2.4017 56.7861 12.1885 5.1160 28.0708 18.2427 7.2303 33.1015 24.7922 31.8711 16.8725 46.3879 9.2932 15.8415 30.2927 320.1165 5.5821 9.8776 39.5271 11.2227 7.4494 21.2559 8.2495 70.0266 14.8364 10.7158 93.2260 7.0786 0.2127 2.2227 9.2809 5.2779 14.4361 23.4642 20.0478 4.3540 12.6393 30.6181 17.8395 45.2530 12.1302 101.9941 2.0179 40.6106 20.4567 10.4988 25.0478 35.0985 2.4398 18.5443 26.6282 16.4657 3.3592 9.4109 114.6925 2.3995 497.6332 80.2980 72.3544 26.3293 45.8022 34.6131 15.1244 33.6630 24.3628 11.6825 25.4687 29.2116 41.7165 10.7141 17.6532 47.3638 24.0140 8.3166 27.0043 5.4485 31.3654 4.9604 2.1848 0.3412 255.5350 0.2526 3.5119 77.9131 8 8 8 8 8 7 7 7 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 -0.10 0.07 0.05 0.01 0.06 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