Gaussian 09 GINC-KIMIK2079 CBGUSER 000212051 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 246.20199999999988 0 1 AuxInfo=1/0/N:16,14,15,20,12,9,10,8,7,19,18,5,6,4,13,17,11,3,2,1/E:(2,3)(6,7)/CRV:10.3,11.3,15.3,16.3,17.3,18.2/rA:51NNN2CCCCCCCC3CC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;s7;s2;s2;s1s3;s8;s11;s9;s10;s12;s13;s3;s17s18;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12607.inp" -scrdir="/scratch/" chk=000212051.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 000212051 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 14 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 4 5 11 6 9 10 11 18 6 21 22 7 23 24 25 26 8 27 28 12 29 30 14 31 32 15 33 34 13 16 35 36 17 37 38 39 40 41 42 43 44 45 46 19 20 19 47 48 49 50 51 1.4876 1.4828 1.3908 1.4961 1.4994 1.4905 1.3883 1.3533 1.5473 1.1159 1.1106 1.5391 1.1133 1.1144 1.1084 1.1135 1.5323 1.1074 1.1086 1.5355 1.1072 1.1072 1.5298 1.1118 1.1128 1.5318 1.1131 1.1141 1.4234 1.5268 1.1079 1.1079 1.3945 1.0833 1.0943 1.0956 1.0985 1.0952 1.0953 1.0954 1.0959 1.0961 1.0959 1.4068 1.4941 1.3996 1.0974 1.082 1.0998 1.0972 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 4 4 5 6 6 9 11 1 1 1 6 6 21 1 1 1 7 7 23 2 2 2 4 4 25 5 5 5 8 8 27 7 7 7 12 12 29 2 2 2 14 14 31 2 2 2 15 15 33 1 1 3 8 8 8 16 16 35 11 11 17 9 9 9 38 38 39 10 10 10 41 41 42 12 12 12 44 44 45 13 13 19 3 3 19 17 17 18 17 17 17 49 49 50 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 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 20 20 20 20 20 20 5 11 11 9 10 10 18 6 21 22 21 22 22 7 23 24 23 24 24 4 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 3 13 13 16 35 36 35 36 36 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 19 20 20 19 47 47 18 48 48 49 50 51 50 51 51 116.9106 121.2524 121.2895 111.4568 112.4506 113.3543 117.7744 110.0354 110.3187 109.7238 109.2822 111.038 106.3826 111.7431 108.4611 109.5476 110.4005 110.3584 106.1573 106.9119 113.5351 111.1841 110.9139 108.4529 105.7915 111.0444 109.9637 109.8148 110.2923 110.3354 105.2348 111.3167 110.1211 110.129 109.6421 109.6549 105.8293 110.2433 112.7431 108.0079 109.9716 109.0657 106.6705 116.2924 107.3329 107.067 109.7357 109.8257 106.0729 116.3732 122.2299 121.3778 111.6827 109.8682 109.8781 109.741 109.7328 105.7672 119.0473 120.577 120.3757 111.0457 111.9036 110.9078 107.8443 107.923 107.0242 110.9101 111.7407 111.8312 107.395 107.2719 107.4548 111.6852 111.126 111.6813 107.3519 107.4129 107.3474 119.6091 120.7012 119.6895 123.8604 115.1587 120.9808 118.3294 120.9638 120.7067 111.0173 113.0263 111.0624 107.2151 107.0345 107.1914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 11 11 11 4 4 4 11 11 11 4 4 5 5 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 18 18 11 11 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 1 1 3 3 8 8 8 35 35 35 36 36 36 11 11 37 37 13 13 20 20 13 13 13 19 19 19 3 3 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 18 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 18 18 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 19 19 19 19 6 21 22 6 21 22 7 23 24 7 23 24 3 13 3 13 4 25 26 4 25 26 14 31 32 14 31 32 15 33 34 15 33 34 1 13 19 47 2 25 26 2 25 26 2 25 26 8 27 28 8 27 28 8 27 28 12 29 30 12 29 30 12 29 30 16 35 36 16 35 36 16 35 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 37 17 37 44 45 46 44 45 46 44 45 46 19 20 19 20 18 48 18 48 49 50 51 49 50 51 17 48 17 48 -102.2004 137.1459 20.2569 86.1812 -34.4725 -151.3615 -88.2583 33.665 149.1229 83.3568 -154.7199 -39.262 -6.4474 175.1246 -177.6985 3.8735 -95.785 26.8564 146.0089 135.6596 -101.6991 17.4535 161.5129 -75.1663 42.4367 -70.4149 52.9059 170.5089 64.0491 -172.6688 -59.1402 -63.5069 59.7752 173.3038 -178.1731 0.2692 0.088 -179.9201 164.0928 39.8302 -75.9318 -74.6315 161.1059 45.3439 42.4149 -81.8477 162.3903 179.866 57.5143 -57.8298 59.0652 -63.2864 -178.6305 -57.9793 179.6691 64.325 179.8148 57.9952 -58.3439 -58.0244 -179.8441 63.8169 57.8132 -64.0064 179.6545 -179.9842 -57.9671 58.0023 -57.8869 64.1303 -179.9004 57.8998 179.9169 -64.1138 -168.2403 71.1899 -48.2425 66.8392 -53.7306 -173.1629 -49.8106 -170.3804 70.1873 -179.4168 60.7882 -59.7173 58.5583 -61.2367 178.2578 -57.6739 -177.469 62.0256 177.889 -2.1814 -0.4613 179.4683 60.147 179.9968 -60.1618 -61.9433 57.9065 177.7479 -177.7559 -57.9061 61.9353 0.2946 -179.8284 -179.6351 0.2419 0.041 179.9138 -179.8372 0.0355 119.9933 -0.5239 -121.0429 -60.1298 179.353 58.834 -0.2449 179.882 179.7637 -0.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 306 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= 16653 NPrTT= 82323 LenC2= 14190 LenP2D= 43067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.18D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00247 0.00276 0.00301 0.00337 0.00348 0.00375 0.00391 0.00414 0.00489 0.00516 0.00644 0.00709 0.00843 0.01498 0.01564 0.01852 0.01895 0.01959 0.02043 0.02077 0.02132 0.02171 0.02676 0.03435 0.03487 0.03515 0.03692 0.03911 0.04059 0.04156 0.04374 0.04780 0.04788 0.04820 0.05307 0.05323 0.05363 0.05421 0.05431 0.05488 0.05495 0.05549 0.05575 0.05592 0.05650 0.07163 0.07306 0.08258 0.08388 0.08416 0.08904 0.09394 0.09517 0.09617 0.09840 0.12166 0.12243 0.12263 0.12485 0.12745 0.13003 0.13124 0.13262 0.15568 0.15958 0.15977 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16033 0.16053 0.16090 0.16158 0.19024 0.19383 0.20516 0.21741 0.21904 0.21924 0.21963 0.21984 0.22284 0.22343 0.23127 0.23488 0.24462 0.24999 0.25162 0.25567 0.27975 0.28141 0.28821 0.28980 0.29325 0.29444 0.29714 0.31396 0.31669 0.31974 0.32194 0.32225 0.32282 0.32292 0.32380 0.32559 0.32616 0.32643 0.32771 0.32809 0.32830 0.32860 0.32885 0.32894 0.32938 0.33087 0.33346 0.33700 0.33737 0.33805 0.33934 0.33968 0.34029 0.34104 0.34138 0.34163 0.34182 0.34203 0.34231 0.34292 0.34492 0.35508 0.35635 0.36408 0.36610 0.40554 0.43254 0.44707 0.46607 0.47719 0.48561 0.53120 RFO step: Lambda=-9.65850436D-08. 1 2 3 0.00190439 0.00000174 0.00000000 0.00000125 0.00000039 0.00000039 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 A91 A92 A93 A94 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 2.79463 2.78298 2.63033 2.79807 2.80004 2.80223 2.60508 2.57224 2.93273 2.08092 2.09113 2.92893 2.09296 2.09341 2.11300 2.08670 2.91915 2.09498 2.09354 2.92168 2.09906 2.09892 2.91101 2.11787 2.09264 2.93810 2.09071 2.09052 2.71336 2.91767 2.09570 2.09560 2.66109 2.06714 2.08964 2.08793 2.08713 2.09049 2.08944 2.08936 2.09097 2.08904 2.09091 2.69135 2.86772 2.66138 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2.63032 2.79819 2.80012 2.80228 2.60508 2.57223 2.93266 2.08082 2.09118 2.92891 2.09299 2.09339 2.11309 2.08668 2.91917 2.09497 2.09352 2.92168 2.09906 2.09892 2.91100 2.11785 2.09260 2.93801 2.09063 2.09053 2.71333 2.91768 2.09569 2.09560 2.66107 2.06717 2.08961 2.08793 2.08711 2.09051 2.08944 2.08935 2.09097 2.08902 2.09090 2.69136 2.86771 2.66133 2.07337 2.06875 2.09057 2.08550 2.09031 2.05741 2.09533 2.13020 1.97389 2.00074 2.02099 2.05622 1.96654 1.91116 1.88757 1.88602 1.92083 1.89043 1.99355 1.87871 1.91712 1.90047 1.91660 1.85158 1.93973 1.95956 1.91385 1.90836 1.87017 1.86870 1.95895 1.89995 1.91049 1.91603 1.91898 1.85653 1.97524 1.91246 1.91039 1.90424 1.90439 1.85311 1.98084 1.95771 1.87037 1.90728 1.89235 1.84914 2.02946 1.89311 1.86885 1.90633 1.90488 1.85313 2.03006 2.13623 2.11690 1.97054 1.90551 1.90445 1.91300 1.91258 1.85410 2.09324 2.10904 2.08077 1.92406 1.95513 1.92229 1.87568 1.89694 1.88810 1.92301 1.95064 1.93987 1.87931 1.88232 1.88622 1.93820 1.94552 1.93710 1.88086 1.87823 1.88115 2.06453 2.11350 2.10511 2.17038 2.00996 2.10284 2.06490 2.11422 2.10405 1.93633 1.95013 1.93777 1.88386 1.86778 1.88483 -1.64020 2.54350 0.48693 1.47794 -0.62155 -2.67812 -1.64112 0.47137 2.47993 1.52443 -2.64627 -0.63771 -0.07048 3.07072 3.04665 -0.09533 -1.51355 0.63017 2.70517 2.40084 -1.73863 0.33637 2.85736 -1.25356 0.76880 -1.06642 1.10585 3.12821 1.22256 -2.90497 -0.91187 -1.12490 1.03075 3.02385 -3.13662 0.00536 0.01206 -3.13492 3.00903 0.83609 -1.18351 -1.16027 2.94997 0.93037 0.90082 -1.27212 2.99147 3.11673 0.99201 -1.03061 1.01634 -1.10838 -3.13100 -1.00404 -3.12876 1.13180 -3.13242 1.02127 -1.00424 -1.01691 3.13679 1.11128 1.01975 -1.10974 -3.13525 3.13685 -1.01382 1.00565 -1.01225 1.12026 3.13974 1.00532 3.13782 -1.12588 -3.02794 1.16748 -0.93477 1.05596 -1.03180 -3.13406 -0.95196 -3.03972 1.14121 -3.10685 1.08763 -1.02133 1.02755 -1.06115 3.11307 -0.99146 -3.08017 1.09406 3.12401 -0.03484 -0.01800 3.10634 1.04488 -3.14080 -1.04368 -1.08342 1.01409 3.11121 -3.11168 -1.01418 1.08295 0.01325 -3.13816 -3.11137 0.02040 0.00289 3.13761 -3.12893 0.00579 2.09444 -0.00871 -2.11410 -1.05720 3.12284 1.01745 -0.01634 3.13207 3.13091 -0.00386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.009369 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.166678e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 4 5 11 6 9 10 11 18 6 21 22 7 23 24 25 26 8 27 28 12 29 30 14 31 32 15 33 34 13 16 35 36 17 37 38 39 40 41 42 43 44 45 46 19 20 19 47 48 49 50 51 1.4789 1.4727 1.3919 1.4807 1.4817 1.4829 1.3786 1.3612 1.5519 1.1012 1.1066 1.5499 1.1075 1.1078 1.1181 1.1042 1.5447 1.1086 1.1079 1.5461 1.1108 1.1107 1.5404 1.1207 1.1074 1.5548 1.1064 1.1063 1.4358 1.544 1.109 1.1089 1.4082 1.0939 1.1058 1.1049 1.1045 1.1062 1.1057 1.1056 1.1065 1.1055 1.1065 1.4242 1.5175 1.4083 1.0972 1.0947 1.1063 1.1036 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A94 4 4 5 6 6 9 11 1 1 1 6 6 21 1 1 1 7 7 23 2 2 2 4 4 25 5 5 5 8 8 27 7 7 7 12 12 29 2 2 2 14 14 31 2 2 2 15 15 33 1 1 3 8 8 8 16 16 35 11 11 17 9 9 9 38 38 39 10 10 10 41 41 42 12 12 12 44 44 45 13 13 19 3 3 19 17 17 18 17 17 17 49 49 50 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 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 20 20 20 20 20 20 5 11 11 9 10 10 18 6 21 22 21 22 22 7 23 24 23 24 24 4 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 3 13 13 16 35 36 35 36 36 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 19 20 20 19 47 47 18 48 48 49 50 51 50 51 51 117.8901 120.0476 122.0498 113.1042 114.6432 115.8161 117.8122 112.67 109.5107 108.1444 108.0622 110.0624 108.3065 114.2241 107.6386 109.8457 108.8925 109.8108 106.0851 111.1417 112.276 109.6702 109.3305 107.1399 107.072 112.2408 108.8622 109.4583 109.7832 109.9493 106.3688 113.174 109.5711 109.4588 109.1061 109.1141 106.176 113.4989 112.175 107.162 109.2713 108.4218 105.9477 116.282 108.48 107.0741 109.2223 109.1388 106.1692 116.3032 122.4055 121.2913 112.9042 109.1782 109.1167 109.6073 109.5825 106.231 119.9308 120.8392 119.2227 110.2381 112.0176 110.1508 107.4749 108.6818 108.1716 110.1812 111.7598 111.145 107.6783 107.8525 108.0712 111.0508 111.4703 110.9891 107.7631 107.6155 107.7809 118.2915 121.0959 120.6101 124.353 115.1585 120.4878 118.3096 121.135 120.5542 110.9465 111.7401 111.0275 107.9331 107.0135 107.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 11 4 4 4 11 11 11 4 4 5 5 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 18 18 11 11 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 1 1 3 3 8 8 8 35 35 35 36 36 36 11 11 37 37 13 13 20 20 13 13 13 19 19 19 3 3 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 18 18 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 19 19 19 6 21 22 6 21 22 7 23 24 7 23 24 3 13 3 13 4 25 26 4 25 26 14 31 32 14 31 32 15 33 34 15 33 34 1 13 19 47 2 25 26 2 25 26 2 25 26 8 27 28 8 27 28 8 27 28 12 29 30 12 29 30 12 29 30 16 35 36 16 35 36 16 35 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 37 17 37 44 45 46 44 45 46 44 45 46 19 20 19 20 18 48 18 48 49 50 51 49 50 51 17 48 17 -94.054 145.6493 27.8232 84.6906 -35.6061 -153.4322 -94.0003 27.0393 142.1171 87.2818 -151.6786 -36.6008 -4.0267 175.9017 174.6642 -5.4074 -86.6934 36.1222 155.0262 137.531 -99.6533 19.2506 163.7053 -71.8336 44.041 -61.0621 63.3989 179.2735 70.0872 -166.3947 -52.2022 -64.4615 59.0566 173.2491 -179.7459 0.3249 0.6865 -179.6278 172.428 47.9313 -67.7749 -66.4458 169.0576 53.3514 51.642 -72.8547 171.4392 178.644 56.9002 -58.984 58.3016 -63.4422 -179.3264 -57.4547 -179.1985 64.9173 -179.4076 58.5829 -57.4692 -58.1911 179.7993 63.7472 58.4993 -63.5102 -179.5624 179.7722 -58.0431 57.6634 -57.9585 64.2262 179.9327 57.6411 179.8258 -64.4677 -173.5086 66.8669 -53.5788 60.4751 -59.1494 -179.5951 -54.5645 -174.1891 65.3652 -177.9837 62.342 -58.4879 58.8837 -60.7906 178.3795 -56.7855 -176.4598 62.7103 179.0244 -1.9669 -1.0507 177.958 59.8917 -179.9325 -59.7762 -62.0518 58.1239 178.2803 -178.2614 -58.0857 62.0707 0.7658 -179.7996 -178.2589 1.1757 0.1718 179.7736 -179.2657 0.3362 120.0186 -0.4844 -121.1127 -60.5599 178.9371 58.3088 -0.9444 179.4513 179.3857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.20199999999988 AuxInfo=1/0/N:16,14,15,20,12,9,10,8,7,19,18,5,6,4,13,17,11,3,2,1/E:(2,3)(6,7)/CRV:10.3,11.3,15.3,16.3,17.3,18.2/rA:51NNN2CCCCCCCC3CC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;s7;s2;s2;s1s3;s8;s11;s9;s10;s12;s13;s3;s17s18;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2836120 0.1889990 0.1190631 -9.91595 -9.91154 -9.91115 -9.91094 -9.90667 -9.90078 -9.89058 -9.89043 -9.88928 -9.88883 -9.88641 -9.88047 -9.87702 -9.87274 -9.87213 -0.87456 -0.82449 -0.81654 -0.73579 -0.72828 -0.68635 -0.68492 -0.67754 -0.65651 -0.63675 -0.62344 -0.60453 -0.56440 -0.55847 -0.55498 -0.53746 -0.52029 -0.49973 -0.49014 -0.45660 -0.44528 -0.42692 -0.42297 -0.41970 -0.41803 -0.39777 -0.39297 -0.38359 -0.38182 -0.37359 -0.37253 -0.36751 -0.36109 -0.35976 -0.34886 -0.34261 -0.33984 -0.33203 -0.32700 -0.32554 -0.32302 -0.32100 -0.31351 -0.30757 -0.30146 -0.29403 -0.29310 -0.29078 -0.28353 -0.27906 -0.27743 -0.27496 -0.24437 -0.22833 -0.18833 -0.16048 -0.14927 -0.03317 -0.01341 0.07114 0.07886 0.08488 0.09048 0.09247 0.10069 0.10300 0.10512 0.10949 0.11062 0.11780 0.12514 0.12627 0.13181 0.13309 0.13625 0.14358 0.14450 0.14830 0.15346 0.15659 0.15879 0.16430 0.16749 0.17014 0.17653 0.17885 0.18003 0.18130 0.18461 0.18541 0.18737 0.19010 0.19632 0.20148 0.20276 0.20954 0.21077 0.21535 0.22219 0.22892 0.23379 0.23792 0.24060 0.24959 0.25335 0.25503 0.25727 0.26076 0.26827 0.27435 0.28108 0.28808 0.29300 0.29665 0.30283 0.30727 0.30820 0.31371 0.31897 0.32251 0.32568 0.33326 0.33700 0.34198 0.35290 0.35588 0.36580 0.37499 0.38098 0.38513 0.38722 0.39176 0.39637 0.40406 0.40944 0.41313 0.41643 0.42986 0.43320 0.43845 0.44361 0.45040 0.45392 0.46353 0.47825 0.48719 0.48860 0.50217 0.50400 0.51810 0.52607 0.52717 0.54411 0.56987 0.57300 0.60193 0.61208 0.62909 0.64146 0.65306 0.66299 0.68896 0.69564 0.74204 0.75496 0.77827 0.78864 0.82572 0.85033 0.85493 0.86533 0.87544 0.89670 0.90346 0.91668 0.92085 0.92978 0.94278 0.96498 0.97349 0.98030 0.98516 0.99061 0.99643 1.00217 1.01924 1.02151 1.03264 1.05623 1.06617 1.07938 1.08174 1.08828 1.08992 1.09486 1.10324 1.11282 1.12102 1.13685 1.14286 1.14554 1.15929 1.16415 1.17500 1.18206 1.19508 1.20792 1.21773 1.24137 1.24915 1.28971 1.29433 1.29725 1.35435 1.38206 1.39264 1.39443 1.44703 1.50803 1.52344 1.58170 1.61247 22.34539 22.49581 22.50507 22.54417 22.55951 22.56782 22.57782 22.58202 22.62468 22.64572 22.64963 22.65964 22.66973 22.68217 22.69317 22.70269 22.78937 31.54252 31.55385 31.60746 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 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0.32234 -1.61322 -0.93179 -0.01698 -0.06322 0.10743 -0.13535 0.01564 0.22624 0.39456 0.18614 -0.06754 -0.11875 -0.35873 0.07733 0.09143 -0.20648 0.05568 0.18954 -0.09551 -0.02516 0.14405 0.81360 0.30856 0.04550 0.04640 -0.08336 -0.11589 0.03673 0.06911 -0.02265 -0.04944 -0.04114 -0.06679 0.00499 -0.00503 0.03216 0.00428 0.00122 0.03254 -0.00565 0.00132 -0.11640 0.03618 0.00594 0.00059 0.00390 0.01236 0.00977 -0.02366 -0.00181 -0.00842 0.00337 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.1315 1.6320 -1.6407 2.5760 -115.6412 -120.0011 -128.1407 2.2428 -0.1086 -0.0468 5.6198 1.2599 -6.8797 2.2428 -0.1086 -0.0468 -8.5695 -76.8409 30.8325 -13.6380 -36.7873 -6.1108 -8.6077 -11.6371 13.9091 -9.1664 -7159.3115 -4696.6791 -509.8461 96.5572 63.2589 169.1324 -185.1561 58.1853 -164.9096 -1983.0728 -1329.9799 -899.8930 -47.7861 19.8842 13.1379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:16,14,15,20,12,9,10,8,7,19,18,5,6,4,13,17,11,3,2,1/E:(2,3)(6,7)/CRV:10.3,11.3,15.3,16.3,17.3,18.2/rA:51NNN2CCCCCCCC3CC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;s7;s2;s2;s1s3;s8;s11;s9;s10;s12;s13;s3;s17s18;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2767479 0.1838043 0.1161127 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= 252 252 252 252 252 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 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= 16653 NPrTT= 82323 LenC2= 14096 LenP2D= 42725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.20D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 251 251 252 252 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -829.023012361152 -829.166569321856 -0.143556960704 -829.451693527763 -0.285124205907 -829.453038562328 -0.001345034565 -829.489614701308 -0.036576138980 -829.490338085220 -0.000723383912 -829.490402498897 -0.000064413677 -829.490421822648 -0.000019323750 -829.490422693145 -0.000000870498 -829.490425597337 -0.000002904192 -829.490423879618 0.000001717719 -829.490426621246 -0.000002741628 -829.490426681663 -0.000000060417 -829.490426682451 -0.000000000788 -829.490426682544 -0.000000000093 -829.490426682605 -0.000000000061 -829.490426683 16 8.254389555961e+02 -5.059334710761e+03 1.837800826527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227728 IEndB= 227728 NGot= 402653184 MDV= 402511003 LenX= 402511003 LenY= 402441918 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. -4.45178029e-01 6.42065836e-01 -6.45496930e-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 7 7 7 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 1 1 1 1 -0.001677478 0.006541201 0.003336837 0.000316799 -0.003478369 -0.015994967 0.001951947 0.011305659 -0.001913129 -0.006824948 -0.009317691 -0.001094366 0.003744634 -0.009385929 0.000084650 0.004039094 -0.001468026 0.013910491 0.000157054 -0.000548082 -0.002750240 -0.001274196 -0.000358984 0.004754236 -0.004964932 -0.002666401 0.010558283 0.001199700 0.001726575 0.014498762 0.013680770 -0.001011703 0.003687233 -0.000465850 0.000434290 0.000401703 0.004579591 0.001853852 0.002217113 0.001157483 0.002591338 0.001167496 0.001435944 -0.001072992 -0.003711049 -0.004150746 0.004005535 0.003197684 -0.005532286 0.001276072 -0.003152162 0.004454456 -0.002140942 0.003461389 0.004103804 -0.003775093 0.002720203 -0.010511926 -0.001987206 -0.004173246 -0.000662484 0.002251020 -0.008387165 -0.000746209 -0.002008474 -0.004981809 -0.002083116 -0.002606646 0.002355198 0.002958365 0.002238461 0.003427234 -0.000525988 0.003963321 -0.002011756 -0.000121116 0.005543412 0.002485090 0.002040221 0.001072675 -0.000925470 -0.000167358 -0.000196373 -0.002099403 -0.001652595 -0.001035549 -0.000945511 0.001613663 0.001331448 0.000267848 -0.000372015 -0.000274925 -0.003124444 0.002112009 -0.003202614 0.001047341 -0.002330694 -0.003087683 -0.001647006 0.001028310 0.003676982 -0.002663564 -0.000151445 -0.001136865 -0.000671714 0.001359277 -0.000015653 -0.000115976 -0.005125531 0.003685571 -0.002430713 0.001710853 0.006987553 -0.003416757 0.005886318 -0.001826655 -0.001012360 -0.003599293 -0.000748757 0.002799979 0.005417265 -0.004339222 0.001493591 0.002808535 0.004974737 -0.003708975 -0.005453488 -0.003086340 -0.002660578 -0.003570527 -0.002470304 -0.005323307 -0.004153758 0.003525673 0.003997890 0.005202032 0.003991828 -0.001987710 -0.000300038 -0.000261130 -0.000054084 -0.003132868 -0.008064132 0.000396188 -0.000204336 -0.003500265 -0.002744361 -0.000527184 0.004416763 -0.001262757 -0.002675720 -0.002320960 0.002698142 0.015994967 0.004224917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -829.497747398211 -829.497774168731 -0.000026770520 -829.498095828222 -0.000321659491 -829.498098269155 -0.000002440933 -829.498098016780 0.000000252374 -829.498099671376 -0.000001654595 -829.498099874954 -0.000000203578 -829.498099877395 -0.000000002442 -829.498099877446 -0.000000000050 -829.498099877485 -0.000000000040 -829.498099877 10 8.250505378326e+02 -5.034554470751e+03 1.825594069651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227728 IEndB= 227728 NGot= 402653184 MDV= 402511003 LenX= 402511003 LenY= 402441918 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 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 -14.010343 -13.973087 -13.972565 -9.959504 -9.929686 -9.918734 -9.917401 -9.911389 -9.909849 -9.907233 -9.902299 -9.893650 -9.893519 -9.892674 -9.892218 -9.891760 -9.886101 -9.882266 -9.877379 -9.874482 -0.877607 -0.825323 -0.817894 -0.731819 -0.724323 -0.685554 -0.683566 -0.675048 -0.655382 -0.636040 -0.623209 -0.604463 -0.564135 -0.560292 -0.556798 -0.538582 -0.518047 -0.500404 -0.487056 -0.457730 -0.444869 -0.426465 -0.421867 -0.419774 -0.415904 -0.397207 -0.392154 -0.384187 -0.381294 -0.372802 -0.371088 -0.366991 -0.362283 -0.358754 -0.346783 -0.343425 -0.340867 -0.331475 -0.327425 -0.323785 -0.322042 -0.319083 -0.314664 -0.307838 -0.301659 -0.294526 -0.292940 -0.289805 -0.285771 -0.283527 -0.279342 -0.275985 -0.245100 -0.228692 -0.190712 -0.163036 -0.144497 -0.036592 -0.016437 0.071354 0.080469 0.082682 0.088797 0.094195 0.100306 0.101311 0.103962 0.106146 0.109142 0.114205 0.125201 0.129034 0.132362 0.133878 0.135836 0.143560 0.147042 0.151189 0.153461 0.157322 0.159710 0.160020 0.167113 0.170360 0.173469 0.175075 0.176229 0.179137 0.179518 0.183950 0.186346 0.188181 0.194601 0.198422 0.201632 0.206563 0.209149 0.214156 0.220336 0.223932 0.231465 0.232609 0.238240 0.245641 0.246681 0.253358 0.255841 0.258493 0.268963 0.273736 0.278806 0.282782 0.289906 0.292575 0.301302 0.302141 0.307132 0.309505 0.319580 0.321188 0.324839 0.331256 0.332872 0.335872 0.353150 0.357620 0.363650 0.369536 0.376742 0.379819 0.382105 0.389833 0.393211 0.402462 0.404198 0.409641 0.413635 0.423390 0.427997 0.433578 0.438071 0.445751 0.456221 0.459797 0.466591 0.479589 0.485429 0.490848 0.496838 0.515203 0.518401 0.520039 0.539635 0.559677 0.561124 0.601580 0.609918 0.615838 0.637795 0.644203 0.658611 0.688153 0.692918 0.742153 0.753888 0.775539 0.786771 0.830302 0.850765 0.856476 0.862628 0.867888 0.889619 0.901576 0.909684 0.922276 0.936734 0.938579 0.960252 0.963620 0.973080 0.982807 0.988227 0.991986 1.006664 1.008642 1.018978 1.026844 1.055957 1.069606 1.070666 1.077626 1.081110 1.086660 1.092279 1.101862 1.105481 1.122497 1.131003 1.133903 1.144536 1.153200 1.162337 1.165761 1.172975 1.184603 1.194199 1.210112 1.232243 1.242310 1.281265 1.288196 1.297451 1.354078 1.372707 1.383669 1.384959 1.450272 1.505935 1.523467 1.583924 1.612960 22.343008 22.494171 22.503353 22.536461 22.560536 22.568342 22.577648 22.580316 22.620633 22.635384 22.641858 22.651081 22.661370 22.676372 22.689164 22.692094 22.774244 31.543287 31.550304 31.603064 22.046179 22.049648 22.045760 15.956855 15.958245 15.955857 15.956509 15.959267 15.957529 15.959376 15.957997 15.953414 15.958578 15.957346 15.958880 15.956006 15.954332 15.957722 15.957076 15.957492 1.812184 1.763603 1.801201 1.559058 1.405685 1.474916 1.514069 1.402585 1.523474 1.479139 1.511576 1.543802 1.386992 1.493564 1.453389 1.475581 1.202495 1.550989 1.385315 1.199218 1.250840 1.004920 1.019098 1.244628 1.112021 1.102426 1.147431 1.103594 1.187335 1.095039 0.993652 1.118499 1.165126 1.055584 1.196021 1.212475 1.201518 1.130724 1.379572 1.162392 1.177261 1.171917 1.234315 1.359883 1.170108 1.116459 1.195256 1.257678 1.294364 1.232379 1.025197 1.222519 1.299105 1.292635 1.853768 1.658235 1.728392 1.576843 1.577872 1.055497 1.081305 1.050911 1.097491 1.466583 1.132459 1.190153 1.257386 1.471501 1.168285 1.252695 1.135947 0.987910 1.277135 1.332321 1.141506 1.175977 1.335609 1.099218 1.139687 1.139641 1.204507 1.160141 1.214117 0.947986 1.182288 1.094475 0.956357 1.051642 1.094374 1.054430 1.214099 1.172359 1.449679 1.394176 1.097714 1.333954 1.124661 1.452047 1.326444 1.401573 1.428135 1.443231 1.219694 1.358929 1.317900 1.421503 1.518105 1.504710 1.355642 1.258413 1.227430 1.787986 1.403542 1.386613 1.628002 1.392678 1.419618 1.301837 1.503135 1.611981 1.473857 1.835165 1.789262 1.508035 1.651897 1.783325 1.736146 1.593337 1.849612 1.885934 1.645500 1.940863 1.815918 2.280011 2.101251 2.098632 2.115000 2.359231 2.140875 2.049586 2.192840 2.149025 2.085095 1.924598 2.190635 2.212704 2.336274 2.439757 2.025385 2.189839 2.058994 2.074708 1.937678 1.726114 2.308274 2.372397 1.984340 3.006053 1.918782 1.988064 2.570484 2.123085 2.174228 2.232348 2.163549 2.328645 2.339971 2.707429 2.675578 2.622079 2.797647 2.737038 3.069747 2.911153 2.864809 2.827387 2.863935 2.928743 2.900333 2.848864 2.865490 2.812354 2.959094 2.852624 2.748609 2.786950 2.695340 2.976371 2.900942 2.583555 2.588364 2.579898 2.580279 2.792362 2.618590 2.542822 2.660425 2.688899 2.718038 2.643840 2.654318 2.622263 2.713474 2.633526 2.656902 2.656269 2.621789 2.683212 2.728908 2.716375 2.653470 2.896026 2.749974 2.862566 2.729034 3.083488 2.863469 3.000620 3.779401 3.626632 3.227789 4.006161 57.408977 57.414195 57.406434 57.405738 57.407639 57.408910 57.408918 57.408039 57.397301 57.387933 57.378163 57.384514 57.379809 57.378547 57.392539 57.389247 57.388393 80.070333 80.070913 80.071662 8.250505378326D+02 PT4394.800S 2017-11-16T10:58:31.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15913 0.83111 0.81065 0.72650 0.99693 0.95206 1.13611 0.14241 0.02955 0.32756 1.15948 0.83082 0.83587 0.76130 0.90218 0.90263 1.18285 0.07546 0.05480 0.38176 1.15968 0.83039 0.87730 0.75024 1.10446 0.92140 0.92109 0.30586 -0.08079 0.29036 1.17438 0.81409 0.73796 0.64389 0.76818 0.94582 0.89910 0.04235 0.19764 0.17200 1.17434 0.81417 0.73051 0.66976 0.90420 0.82525 0.89533 0.17578 0.11845 0.14955 1.17436 0.81415 0.73436 0.63844 0.80593 0.92628 0.89054 0.01775 0.21307 0.16624 1.17428 0.81419 0.72526 0.61149 0.89646 0.88704 0.88258 0.13537 0.11523 0.12743 1.17429 0.81424 0.72450 0.60630 0.89565 0.88311 0.88419 0.12918 0.09634 0.13361 1.17436 0.81423 0.73406 0.61290 0.91578 0.81404 0.89054 0.14585 0.06789 0.15275 1.17435 0.81424 0.73373 0.62037 0.85512 0.87601 0.89119 0.14133 0.15674 0.12711 1.17440 0.81414 0.77411 0.27055 0.89632 0.84511 0.81339 0.11321 -0.07308 0.17784 1.17429 0.81427 0.72492 0.60105 0.89421 0.88223 0.88396 0.14319 0.09730 0.14658 1.17425 0.81399 0.74338 0.52710 0.89081 0.92948 0.84393 0.16955 0.13291 0.27256 1.17422 0.81433 0.72751 0.67162 0.90521 0.90633 0.91035 0.18864 0.20430 0.20560 1.17421 0.81439 0.72745 0.66524 0.91952 0.91658 0.89111 0.21896 0.22310 0.14295 1.17423 0.81434 0.72642 0.67341 0.91342 0.89179 0.91440 0.21391 0.16969 0.21628 1.17441 0.81397 0.76249 0.35065 0.88512 0.92471 0.77346 -0.10569 -0.17324 0.11807 1.17442 0.81415 0.76840 0.48311 0.90646 0.88800 0.79368 0.18309 0.14090 0.21552 1.17428 0.81409 0.74446 0.53105 0.89759 0.92544 0.83576 0.05294 0.16582 0.20545 1.17416 0.81429 0.72495 0.72472 0.89130 0.93552 0.92213 0.16598 0.24857 0.21924 0.50494 0.24520 0.51351 0.27024 0.51308 0.26534 0.51359 0.27193 0.51592 0.28559 0.51038 0.23158 0.51344 0.27827 0.51337 0.25793 0.51474 0.29508 0.51466 0.29427 0.51605 0.29407 0.51576 0.28429 0.51563 0.27269 0.51354 0.26206 0.51457 0.28437 0.51462 0.28385 0.52165 0.24068 0.51461 0.27499 0.51628 0.26657 0.51013 0.25518 0.51289 0.26735 0.51611 0.26667 0.51546 0.25455 0.51508 0.27145 0.51524 0.26424 0.51506 0.27108 0.51828 0.25483 0.51984 0.24744 0.50996 0.25636 0.51437 0.26109 0.51003 0.25675 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 N N N 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 H H H H -0.112015 -0.087152 -0.080001 -0.395407 -0.457349 -0.381133 -0.369338 -0.341406 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0.92228 0.93673 0.93858 0.96025 0.96362 0.97308 0.98281 0.98823 0.99199 1.00666 1.00864 1.01898 1.02684 1.05596 1.06961 1.07067 1.07763 1.08111 1.08666 1.09228 1.10186 1.10548 1.12250 1.13100 1.13390 1.14454 1.15320 1.16234 1.16576 1.17297 1.18460 1.19420 1.21011 1.23224 1.24231 1.28126 1.28820 1.29745 1.35408 1.37271 1.38367 1.38496 1.45027 1.50594 1.52347 1.58392 1.61296 22.34301 22.49417 22.50335 22.53646 22.56054 22.56834 22.57765 22.58032 22.62063 22.63538 22.64186 22.65108 22.66137 22.67637 22.68916 22.69209 22.77424 31.54329 31.55030 31.60306 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 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 -14.01034 -13.97309 -13.97256 -9.95950 -9.92969 -9.91873 -9.91740 -9.91139 -9.90985 -9.90723 -9.90230 -9.89365 -9.89352 -9.89267 -9.89222 -9.89176 -9.88610 -9.88227 -9.87738 -9.87448 -0.87761 -0.82532 -0.81789 -0.73182 -0.72432 -0.68555 -0.68357 -0.67505 -0.65538 -0.63604 -0.62321 -0.60446 -0.56414 -0.56029 -0.55680 -0.53858 -0.51805 -0.50040 -0.48706 -0.45773 -0.44487 -0.42646 -0.42187 -0.41977 -0.41590 -0.39721 -0.39215 -0.38419 -0.38129 -0.37280 -0.37109 -0.36699 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15911 0.83113 0.81033 0.71773 0.99189 0.95403 1.14722 0.13309 0.02619 0.33362 1.15933 0.83102 0.82439 0.72954 0.89990 0.89545 1.23174 0.06261 0.02285 0.42343 1.15968 0.83039 0.87753 0.75081 1.10981 0.92457 0.91312 0.30076 -0.08080 0.29782 1.17435 0.81410 0.73758 0.63628 0.76891 0.95219 0.90562 0.04047 0.20029 0.17193 1.17432 0.81419 0.73047 0.66370 0.90815 0.83380 0.89139 0.16051 0.11585 0.15570 1.17435 0.81418 0.73372 0.63092 0.80072 0.94528 0.88100 0.00868 0.22771 0.15767 1.17430 0.81419 0.72516 0.61681 0.89272 0.88114 0.88276 0.13567 0.11523 0.13507 1.17431 0.81426 0.72417 0.61175 0.89224 0.87730 0.88205 0.12425 0.09095 0.13868 1.17435 0.81426 0.73346 0.60887 0.91057 0.80239 0.90970 0.12141 0.06717 0.16591 1.17435 0.81426 0.73362 0.62341 0.86668 0.87303 0.88193 0.14384 0.15301 0.12198 1.17440 0.81415 0.77417 0.27198 0.90047 0.84566 0.80783 0.10621 -0.07534 0.18523 1.17431 0.81428 0.72458 0.60868 0.89098 0.87584 0.88251 0.14392 0.09686 0.14868 1.17428 0.81401 0.74251 0.54481 0.88761 0.92398 0.83391 0.17124 0.11688 0.27942 1.17425 0.81435 0.72564 0.68493 0.89191 0.90928 0.90571 0.17454 0.21530 0.20656 1.17426 0.81441 0.72602 0.67634 0.91136 0.91342 0.87849 0.22246 0.22931 0.14174 1.17426 0.81436 0.72500 0.68453 0.90840 0.88524 0.90578 0.21492 0.17153 0.21012 1.17446 0.81400 0.76124 0.37884 0.88294 0.91961 0.75627 -0.11697 -0.17857 0.14681 1.17443 0.81417 0.76848 0.48556 0.91319 0.88581 0.78112 0.17984 0.13894 0.21888 1.17432 0.81412 0.74410 0.54532 0.89390 0.92094 0.82349 0.03370 0.16383 0.22483 1.17420 0.81431 0.72383 0.73223 0.87905 0.93192 0.91953 0.16484 0.24483 0.22133 0.50938 0.23532 0.51711 0.27753 0.51545 0.26278 0.51539 0.26600 0.51351 0.30734 0.51353 0.22822 0.51268 0.28560 0.51389 0.26385 0.51325 0.30076 0.51323 0.30077 0.51306 0.30541 0.51847 0.28193 0.51793 0.26652 0.51640 0.25954 0.51398 0.28713 0.51402 0.28651 0.51710 0.25147 0.50990 0.28181 0.51253 0.27147 0.50847 0.26247 0.50908 0.27668 0.51196 0.27178 0.51152 0.26300 0.51088 0.27912 0.51116 0.27114 0.51088 0.27888 0.51808 0.25520 0.51429 0.25969 0.50728 0.26033 0.51158 0.26627 0.50743 0.26046 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 N N N 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 H H H H -0.104345 -0.080256 -0.083673 -0.401715 -0.448068 -0.374240 -0.373053 -0.329949 -0.308076 -0.386136 0.195239 -0.360624 -0.488655 -0.702461 -0.687809 -0.694153 0.461378 -0.360419 -0.338544 -0.806065 0.255298 0.205358 0.221773 0.218615 0.179148 0.258243 0.201719 0.222259 0.185998 0.186000 0.181533 0.199600 0.215556 0.224060 0.198890 0.199471 0.231434 0.208290 0.215997 0.229055 0.214247 0.216266 0.225480 0.210006 0.217705 0.210235 0.226721 0.226020 0.232386 0.222155 0.232108 0.00000 -5.20055844e-01 6.48460728e-01 -5.76156304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3218 1.6482 -1.4644 2.5707 -115.9130 -118.8502 -129.3341 3.0506 0.2697 0.8263 5.4528 2.5155 -7.9683 3.0506 0.2697 0.8263 -16.6797 -76.8311 27.1487 -14.0638 -33.5858 -4.9310 -9.0808 -10.3835 13.7402 -6.5444 -7363.2423 -4798.0294 -519.4996 154.7583 50.9008 220.8785 -133.7474 54.8727 -125.3631 -2015.5561 -1379.2318 -930.7385 -24.9527 14.6708 32.0839 0 -829.4980999 8.251E-9 1.873E-5 4.054021,1.8702493,-5.9242704,2.2680548,0.2004969,0.614312 C01 [X(C17H31N3)] -0.5200558 0.6484607 -0.5761563 @ -0.000023803 0.000049348 0.000002276 0.000002018 -0.000031474 0.000068857 -0.000031679 -0.000005125 -0.000039347 -0.000009067 -0.000018866 0.000018461 0.000026250 -0.000036775 -0.000014492 -0.000059652 -0.000002669 0.000015297 -0.000003453 -0.000015069 0.000030164 0.000001051 0.000004160 -0.000016534 0.000008121 0.000010598 0.000001945 0.000041547 -0.000014786 -0.000012167 0.000016575 -0.000019655 0.000082907 0.000004246 -0.000012030 0.000017027 0.000037542 -0.000006890 0.000000152 0.000019861 -0.000021725 0.000027956 -0.000028789 0.000024569 0.000003366 -0.000010122 0.000024433 -0.000007795 -0.000020125 0.000010971 -0.000014296 -0.000018706 -0.000000935 -0.000018508 0.000031093 0.000007344 0.000017698 -0.000056707 0.000005105 -0.000015835 -0.000002270 -0.000000573 -0.000025284 -0.000002024 0.000017106 -0.000012343 -0.000001554 0.000017581 -0.000005888 0.000000684 -0.000008846 0.000002571 0.000008447 0.000010528 -0.000044323 0.000031753 0.000003988 0.000007879 0.000009587 0.000005010 -0.000010642 -0.000001004 0.000017115 -0.000003442 0.000004555 0.000007524 -0.000004050 0.000003491 0.000003109 0.000000416 -0.000006968 -0.000019172 -0.000011204 0.000011921 0.000006400 -0.000000111 -0.000028668 0.000015086 -0.000014643 -0.000013739 -0.000009592 -0.000006908 0.000000770 0.000008810 -0.000007275 0.000004739 0.000003267 -0.000005382 -0.000009107 0.000002238 -0.000009238 0.000005074 -0.000022051 -0.000008720 0.000001154 0.000015361 -0.000008781 -0.000021637 -0.000006104 -0.000012918 0.000001329 -0.000011156 0.000005499 -0.000000534 -0.000010395 0.000003084 0.000011033 -0.000009666 0.000008310 0.000014265 0.000004699 -0.000000386 0.000013082 -0.000007075 -0.000004949 0.000003035 -0.000005809 0.000000314 -0.000013851 -0.000007237 0.000002139 0.000003086 0.000008300 0.000003389 0.000010700 0.000010351 0.000011124 0.000021889 0.000006711 0.000007585 0.000014561 0.000003964 -0.000002956 246.20199999999988 AuxInfo=1/0/N:16,14,15,20,12,9,10,8,7,19,18,5,6,4,13,17,11,3,2,1/E:(2,3)(6,7)/CRV:10.3,11.3,15.3,16.3,17.3,18.2/rA:51NNN2CCCCCCCC3CC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;s7;s2;s2;s1s3;s8;s11;s9;s10;s12;s13;s3;s17s18;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000212051 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H31N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.20199999999988 0 1 AuxInfo=1/0/N:16,14,15,20,12,9,10,8,7,19,18,5,6,4,13,17,11,3,2,1/E:(2,3)(6,7)/CRV:10.3,11.3,15.3,16.3,17.3,18.2/rA:51NNN2CCCCCCCC3CC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;s7;s2;s2;s1s3;s8;s11;s9;s10;s12;s13;s3;s17s18;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8049.inp" -scrdir="/scratch/" chk=000212051-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 000212051 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 14 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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| 0.000261 0.000063 0.076725 0.024239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.405062e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1554.4117612166 262 604 262 77 77 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 C17H31N3 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 0 246.20199999999988 AuxInfo=1/0/N:16,14,15,20,12,9,10,8,7,19,18,5,6,4,13,17,11,3,2,1/E:(2,3)(6,7)/CRV:10.3,11.3,15.3,16.3,17.3,18.2/rA:51NNN2CCCCCCCC3CC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;s7;s2;s2;s1s3;s8;s11;s9;s10;s12;s13;s3;s17s18;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2767479 0.1838043 0.1161127 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= 16653 NPrTT= 82323 LenC2= 14096 LenP2D= 42725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.20D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 252 252 252 252 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -829.049227993389 -829.186791237066 -0.137563243678 -829.461984730473 -0.275193493407 -829.466314016822 -0.004329286349 -829.497185965856 -0.030871949034 -829.497947691846 -0.000761725990 -829.498007415840 -0.000059723995 -829.498026486002 -0.000019070162 -829.498076656410 -0.000050170408 -829.498080184640 -0.000003528230 -829.498078103564 0.000002081077 -829.498081037791 -0.000002934227 -829.498081104626 -0.000000066835 -829.498081105143 -0.000000000517 -829.498081105216 -0.000000000074 -829.498081105183 0.000000000034 -829.498081105 16 8.250506859969e+02 -5.034554905636e+03 1.825594377317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228172 IEndB= 228172 NGot= 402653184 MDV= 402510559 LenX= 402510559 LenY= 402441474 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= 402652408 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= 720000000 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= 1.42D-14 1.00D-09 XBig12= 3.75D+02 1.05D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 9.81D+01 2.17D+00. 153 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.01D-01 4.37D-02. 153 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 3.93D-05 4.22D-04. 62 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.31D-09 5.30D-06. 4 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.68D-13 3.67D-08. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 3.59D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 680 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.721 -15.860 254.051 -12.165 -5.240 149.558 359.283 -32.043 422.258 -37.708 -21.069 256.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6369.700S 2017-11-16T11:25:22.000+01:00 -14.01034 -13.97307 -13.97255 -9.95949 -9.92968 -9.91873 -9.91739 -9.91139 -9.90985 -9.90723 -9.90230 -9.89364 -9.89352 -9.89267 -9.89222 -9.89176 -9.88610 -9.88226 -9.87738 -9.87448 -0.87760 -0.82532 -0.81789 -0.73182 -0.72432 -0.68555 -0.68356 -0.67505 -0.65538 -0.63604 -0.62321 -0.60446 -0.56413 -0.56029 -0.55680 -0.53858 -0.51805 -0.50040 -0.48706 -0.45773 -0.44487 -0.42646 -0.42186 -0.41977 -0.41590 -0.39721 -0.39215 -0.38419 -0.38129 -0.37280 -0.37109 -0.36699 -0.36228 -0.35875 -0.34678 -0.34343 -0.34087 -0.33147 -0.32742 -0.32378 -0.32204 -0.31908 -0.31466 -0.30784 -0.30166 -0.29452 -0.29294 -0.28980 -0.28577 -0.28353 -0.27934 -0.27598 -0.24510 -0.22869 -0.19071 -0.16303 -0.14449 -0.03659 -0.01643 0.07136 0.08047 0.08269 0.08879 0.09420 0.10031 0.10131 0.10396 0.10615 0.10915 0.11421 0.12520 0.12904 0.13236 0.13388 0.13584 0.14356 0.14704 0.15119 0.15347 0.15732 0.15971 0.16002 0.16711 0.17036 0.17346 0.17508 0.17623 0.17914 0.17953 0.18395 0.18635 0.18818 0.19460 0.19843 0.20164 0.20657 0.20914 0.21416 0.22034 0.22393 0.23147 0.23260 0.23823 0.24564 0.24668 0.25338 0.25585 0.25849 0.26898 0.27374 0.27882 0.28279 0.28992 0.29259 0.30130 0.30217 0.30715 0.30951 0.31957 0.32119 0.32484 0.33126 0.33287 0.33590 0.35316 0.35763 0.36364 0.36953 0.37674 0.37984 0.38212 0.38983 0.39321 0.40249 0.40421 0.40965 0.41364 0.42339 0.42801 0.43360 0.43808 0.44575 0.45623 0.45979 0.46659 0.47959 0.48542 0.49084 0.49684 0.51520 0.51839 0.52004 0.53964 0.55967 0.56112 0.60157 0.60992 0.61584 0.63782 0.64418 0.65860 0.68815 0.69292 0.74213 0.75387 0.77555 0.78678 0.83031 0.85077 0.85648 0.86264 0.86789 0.88962 0.90158 0.90968 0.92228 0.93674 0.93858 0.96026 0.96362 0.97308 0.98281 0.98823 0.99199 1.00667 1.00865 1.01899 1.02686 1.05597 1.06961 1.07067 1.07763 1.08111 1.08666 1.09228 1.10186 1.10548 1.12250 1.13098 1.13390 1.14453 1.15320 1.16234 1.16575 1.17298 1.18460 1.19420 1.21011 1.23225 1.24231 1.28127 1.28819 1.29746 1.35409 1.37271 1.38369 1.38496 1.45027 1.50594 1.52348 1.58394 1.61299 22.34302 22.49417 22.50336 22.53647 22.56054 22.56834 22.57765 22.58032 22.62064 22.63539 22.64186 22.65109 22.66137 22.67637 22.68916 22.69210 22.77425 31.54330 31.55032 31.60307 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 N N N 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 H H H H -0.104343 -0.080261 -0.083839 -0.402008 -0.448039 -0.374169 -0.373066 -0.330036 -0.307981 -0.386158 0.195549 -0.360579 -0.488786 -0.702537 -0.687864 -0.694222 0.461464 -0.360386 -0.338611 -0.806137 0.255364 0.205438 0.221782 0.218613 0.179141 0.258233 0.201719 0.222289 0.186029 0.186026 0.181496 0.199599 0.215585 0.224074 0.198895 0.199471 0.231461 0.208305 0.215993 0.229077 0.214260 0.216287 0.225495 0.210032 0.217706 0.210249 0.226721 0.226026 0.232395 0.222144 0.232105 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 N N N C C C C C C C C C C C C C C C C C -0.104343 -0.080261 -0.083839 0.058794 -0.007644 0.063205 0.050941 0.042019 0.073115 0.053501 0.195549 0.037786 -0.257325 -0.049162 -0.031821 -0.056235 0.461464 -0.133665 -0.112585 -0.119493 0.00000 -5.70693691e-01 -5.61318264e-01 6.18096041e-01 2.37720503e+02 -1.58596569e+01 2.54050940e+02 -1.21651584e+01 -5.24035439e+00 1.49558284e+02 -8.6038 -6.4710 -2.6013 0.0002 0.0005 0.0008 15.5069 17.9054 28.9955 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 15.2888 17.6903 28.9647 34.0105 45.8591 53.9387 55.5701 58.5931 79.4048 89.4759 93.2007 127.4420 137.9359 158.8413 174.7401 189.6375 213.2418 218.1732 226.5573 240.3585 246.6593 267.5024 286.4799 315.6638 347.3860 362.9772 381.0908 407.7299 438.8711 458.5777 473.1069 486.1411 511.1456 572.4378 588.2248 605.9947 727.4301 731.3414 740.6499 750.3194 757.0670 772.2028 774.9202 802.4732 806.5854 837.5391 852.9053 867.0344 892.1393 896.3896 944.3846 949.5425 958.8500 973.2528 982.5677 1000.3276 1020.5169 1025.6888 1042.6385 1045.3903 1055.2445 1063.6751 1073.3014 1074.6044 1083.4230 1098.2823 1112.0354 1115.1562 1134.8055 1170.8767 1193.1636 1204.4088 1214.3384 1227.0811 1244.1824 1256.8672 1270.9341 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