Gaussian 09 GINC-KIMIK2034 CBGUSER 000286026 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 342.28759999999977 0 1 AuxInfo=1/0/N:17,8,28,21,27,22,26,16,25,20,14,15,23,24,13,6,10,19,7,11,9,18,12,5,4,3,1,2/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:51NNN2CC3CC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s5;s2s6;s1s9;s11;s7;s7;s9;s10;s2;s13s18;s12;s16;s20s21;s3s14;s3s15;s18;s19;s25;s26s27;s6;s6;s8;s8;s8;s1;s2;s13;s14;s15;s16;s17;s17;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18747.inp" -scrdir="/scratch/" chk=000286026.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286026 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 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 10 12 34 11 18 35 23 24 5 6 7 8 9 10 11 29 30 14 15 31 32 33 12 16 17 13 20 19 36 23 37 24 38 21 39 40 41 42 19 25 26 22 43 22 44 45 46 47 27 48 28 49 28 50 51 1.4172 1.407 1.0018 1.4143 1.4073 1.0052 1.3605 1.3568 1.505 1.5618 1.5356 1.5396 1.4513 1.3916 1.4868 1.1115 1.1114 1.4051 1.4012 1.099 1.0963 1.0953 1.434 1.4071 1.4779 1.3867 1.407 1.4391 1.0691 1.4011 1.0895 1.4049 1.0872 1.3858 1.0889 1.0987 1.1085 1.1008 1.4383 1.4071 1.4061 1.3851 1.0845 1.4174 1.0888 1.0893 1.0961 1.0961 1.3854 1.0843 1.386 1.087 1.418 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 18 23 5 5 5 6 6 7 4 4 9 4 4 4 11 11 29 4 4 14 4 4 4 31 31 32 5 5 12 1 1 5 2 2 6 1 1 9 11 11 19 7 7 23 7 7 24 9 9 21 10 10 10 40 40 41 2 2 19 13 13 18 12 12 22 16 16 22 20 20 21 3 3 14 3 3 15 18 18 27 19 19 28 25 25 28 26 26 27 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 34 34 18 35 35 24 6 7 8 7 8 8 9 10 10 11 29 30 29 30 30 14 15 15 31 32 33 32 33 33 12 16 16 5 17 17 6 13 13 9 20 20 19 36 36 23 37 37 24 38 38 21 39 39 40 41 42 41 42 42 19 25 25 18 26 26 22 43 43 22 44 44 21 45 45 14 46 46 15 47 47 27 48 48 28 49 49 28 50 50 27 51 51 108.6707 125.6767 125.6465 108.2653 125.147 126.0858 117.4928 107.6348 110.2022 113.5554 110.9798 109.3539 105.1464 123.5561 129.1655 107.1843 112.8753 109.595 109.0487 108.9782 110.3962 105.6954 119.6096 122.2886 118.0305 111.4247 111.3164 111.4495 106.9454 108.0884 107.3991 107.5181 133.9446 118.5364 109.2763 118.8285 131.8683 120.8833 109.3877 129.7225 107.3433 130.1583 122.4951 107.6927 127.1594 125.1423 119.3689 120.369 120.2558 119.2097 121.4077 119.3807 118.9939 120.0502 120.953 113.4685 110.529 111.6254 106.1944 107.4279 107.2523 107.4309 130.5214 122.0434 107.2046 133.7882 119.0073 117.1059 121.0961 121.7978 121.5025 119.9016 118.5952 121.3656 119.9088 118.7255 122.8622 115.9083 121.2295 123.0317 116.0026 120.9657 117.1631 121.0209 121.815 118.7415 119.8812 121.3772 121.5666 119.8237 118.6094 121.4777 119.9716 118.5504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 12 12 34 34 10 10 34 34 18 18 35 35 11 11 35 35 24 24 23 23 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 6 6 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 4 4 29 29 30 30 4 4 15 15 4 4 14 14 5 5 16 16 5 5 12 12 1 1 1 5 5 5 2 2 6 6 1 1 9 9 11 11 36 36 7 7 37 37 7 7 38 38 9 9 39 39 2 2 25 25 2 2 19 19 13 13 18 18 12 12 43 43 16 16 44 44 18 18 48 48 19 19 49 49 25 25 50 50 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 10 10 10 10 12 12 12 12 11 11 11 11 18 18 18 18 23 23 24 24 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 13 13 13 13 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 19 19 19 19 25 25 25 25 26 26 26 26 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 28 28 28 28 5 17 5 17 9 20 9 20 6 13 6 13 19 25 19 25 14 46 15 47 9 10 9 10 9 10 11 29 30 11 29 30 11 29 30 14 15 14 15 14 15 31 32 33 31 32 33 31 32 33 12 16 12 16 1 17 1 17 2 13 2 13 2 13 23 37 23 37 24 38 24 38 1 20 1 20 21 39 21 39 40 41 42 40 41 42 19 36 19 36 22 43 22 43 18 26 18 26 3 46 3 46 3 47 3 47 22 44 22 44 13 26 13 26 27 48 27 48 28 49 28 49 21 45 21 45 20 45 20 45 28 50 28 50 27 51 27 51 26 51 26 51 0.5659 -177.7663 -178.5705 3.0974 -0.032 179.315 179.1047 -1.5483 -179.4616 1.3783 -7.1914 173.6484 -1.3466 179.4184 -173.525 7.2401 -0.1174 179.9302 0.1237 -179.7953 -73.7189 102.2859 47.4321 -136.5632 165.0869 -18.9083 -58.4635 179.8777 64.6191 -179.1265 59.2146 -56.0439 65.3241 -56.3347 -171.5932 40.1475 -142.986 159.28 -23.8536 -82.5881 94.2784 66.5614 -174.1502 -54.2704 -53.6646 65.6237 -174.4965 -172.8883 -53.5999 66.2799 177.5869 -2.0564 0.8284 -178.8149 -177.3723 0.6655 -0.8566 177.1812 83.5517 -97.4783 -154.4419 24.5281 -38.7787 140.1913 177.728 -3.173 0.7289 179.8279 -177.6357 1.8647 -0.7221 178.7784 -0.4863 -179.8945 179.2214 -0.1869 179.5879 -1.0303 -0.0249 179.3569 18.6593 137.8187 -102.8984 -159.2265 -40.067 79.2159 -0.8395 178.3323 -179.9024 -0.7306 -179.0263 1.1193 0.2346 -179.6198 0.0 179.9782 -179.1929 0.7853 -0.3169 179.633 -179.417 0.5329 0.3052 -179.7798 -179.2055 0.7095 0.1793 179.8632 -179.1967 0.4871 0.8342 -179.1478 -179.8519 0.1661 179.1478 -0.5033 0.0089 -179.6422 179.7675 -0.3899 -0.2563 179.5863 -0.0768 -179.9605 179.7765 -0.1072 -0.1302 179.7548 -179.8181 0.0669 -0.0904 -179.9252 179.5577 -0.2771 0.182 179.9711 -179.6581 0.131 -0.0043 -179.7963 179.8324 0.0405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 306 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= 23005 NPrTT= 118027 LenC2= 20069 LenP2D= 62642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.18D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00308 0.00330 0.00458 0.00492 0.01181 0.01223 0.01371 0.01448 0.01460 0.01509 0.01591 0.01666 0.01738 0.01753 0.01762 0.01798 0.01850 0.01974 0.01990 0.01997 0.02037 0.02043 0.02044 0.02050 0.02061 0.02072 0.02077 0.02081 0.02098 0.02121 0.02130 0.02140 0.02151 0.02161 0.02184 0.02192 0.02207 0.02379 0.02768 0.04329 0.05369 0.05390 0.05663 0.05849 0.06421 0.06881 0.07310 0.07474 0.09732 0.13076 0.14291 0.15732 0.15895 0.15908 0.15984 0.15994 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16018 0.16045 0.16053 0.16210 0.16351 0.17842 0.21980 0.21995 0.22003 0.22532 0.22611 0.22763 0.23455 0.23831 0.23964 0.23993 0.24043 0.24555 0.24649 0.24826 0.24998 0.25317 0.26773 0.28380 0.28858 0.30572 0.31816 0.32458 0.32601 0.32652 0.33518 0.33731 0.33764 0.34069 0.34114 0.34121 0.34247 0.34502 0.34645 0.34899 0.34917 0.34958 0.34977 0.35001 0.35069 0.35194 0.35260 0.35429 0.35462 0.35494 0.35851 0.36716 0.37197 0.37427 0.39776 0.41087 0.41208 0.41508 0.41663 0.41793 0.42109 0.42268 0.42661 0.43454 0.43698 0.44172 0.44505 0.44951 0.45464 0.46529 0.46748 0.46889 0.46912 0.47332 0.47608 0.48890 0.51212 0.52579 0.54132 RFO step: Lambda=-5.58667847D-07. 1 2 3 0.00222685 0.00000236 0.00000000 0.00000130 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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0.00000 -0.00002 0.00002 0.00000 2.66225 2.63754 1.92383 2.65862 2.64140 1.92762 2.58646 2.57985 2.89525 2.99763 2.92910 2.94439 2.76478 2.65730 2.84341 2.08772 2.09280 2.68190 2.67999 2.08331 2.08843 2.08580 2.71988 2.69128 2.85131 2.64403 2.66844 2.73673 2.05852 2.66486 2.06929 2.67253 2.06673 2.66151 2.06882 2.08885 2.08918 2.08112 2.72795 2.66885 2.68445 2.66365 2.07085 2.69499 2.07022 2.07025 2.07134 2.07207 2.66510 2.07098 2.66229 2.07096 2.69692 2.07093 2.07092 1.92836 2.16219 2.19262 1.91806 2.16107 2.20008 2.02655 1.89469 1.92572 1.98543 1.93144 1.88426 1.84183 2.15157 2.26401 1.86070 2.00299 1.89399 1.89625 1.87926 1.91541 1.87152 2.09541 2.15295 2.03241 1.93884 1.90892 1.94246 1.88548 1.90928 1.87696 1.88074 2.34018 2.06227 1.89431 2.05130 2.33561 2.11718 1.89042 2.27550 1.86061 2.27549 2.14707 1.88226 2.18664 2.21409 2.09473 2.09558 2.09271 2.09074 2.12291 2.06954 2.08083 2.10905 2.09307 1.92863 1.94242 1.96122 1.87389 1.87468 1.87931 1.86903 2.27807 2.13607 1.86489 2.34438 2.07391 2.04891 2.12268 2.11159 2.11756 2.08561 2.07998 2.10968 2.08748 2.08601 2.15961 2.01834 2.10522 2.16232 2.01942 2.10145 2.05026 2.12155 2.11135 2.07717 2.10357 2.10244 2.11434 2.08544 2.08340 2.11461 2.08996 2.07861 0.01003 -3.07340 -3.13745 0.06230 -0.00499 3.13996 -3.14056 0.00438 -3.13889 0.01481 -0.08800 3.06570 -0.01224 3.13497 -3.06062 0.08659 -0.00052 -3.13711 -0.00376 3.13806 -1.18504 1.81311 0.93425 -2.35078 3.00011 -0.28492 -0.94878 -3.05139 1.20237 -3.06455 1.11602 -0.91341 1.21103 -0.89158 -2.92101 0.72655 -2.49249 2.82387 -0.39517 -1.42529 1.63886 1.13702 -3.06645 -0.99505 -0.96688 1.11282 -3.09896 -3.03274 -0.95303 1.11837 3.03425 -0.10317 0.00766 -3.12976 -3.02721 0.04288 -0.01066 3.05943 1.42702 -1.72966 -2.74544 0.38106 -0.71383 2.41267 3.06611 -0.09477 -0.00325 3.11906 -3.06743 0.07743 -0.00070 -3.13903 -0.00171 3.13684 3.13648 -0.00815 3.13757 -0.02749 0.00048 3.11861 -0.20978 1.87052 -2.30343 3.00828 -1.19462 0.91462 -0.01120 3.11044 -3.13921 -0.01757 -3.13476 0.00647 0.01067 -3.13129 0.00374 -3.14016 -3.11750 0.02179 0.00407 3.14042 -3.11827 0.01808 0.00444 -3.13739 -3.14032 0.00103 0.00419 3.13681 -3.11416 0.01847 0.00514 -3.13457 -3.14151 0.00197 3.13581 0.00097 0.00057 -3.13427 3.14082 -0.00186 -0.00330 3.13721 -0.00570 3.13966 3.13625 -0.00157 -0.00156 3.13628 -3.13421 0.00362 -0.00175 -3.13928 3.13313 -0.00440 0.00220 3.14106 -3.13831 0.00055 0.00039 -3.13849 3.13793 -0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000025 0.008575 0.002226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.412405e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 10 12 34 11 18 35 23 24 5 6 7 8 9 10 11 29 30 14 15 31 32 33 12 16 17 13 20 19 36 23 37 24 38 21 39 40 41 42 19 25 26 22 43 22 44 45 46 47 27 48 28 49 28 50 51 1.4088 1.3957 1.0181 1.4069 1.3977 1.0201 1.3687 1.3652 1.5321 1.5863 1.55 1.5581 1.4631 1.4062 1.5047 1.1048 1.1075 1.4192 1.4182 1.1025 1.1052 1.1038 1.4392 1.4242 1.5088 1.3992 1.4121 1.4482 1.0894 1.4102 1.095 1.4143 1.0937 1.4084 1.0948 1.1054 1.1056 1.1013 1.4435 1.4123 1.4206 1.4095 1.0959 1.4262 1.0955 1.0955 1.0961 1.0965 1.4103 1.0959 1.4088 1.0959 1.4272 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 10 10 12 11 11 18 23 5 5 5 6 6 7 4 4 9 4 4 4 11 11 29 4 4 14 4 4 4 31 31 32 5 5 12 1 1 5 2 2 6 1 1 9 11 11 19 7 7 23 7 7 24 9 9 21 10 10 10 40 40 41 2 2 19 13 13 18 12 12 22 16 16 22 20 20 21 3 3 14 3 3 15 18 18 27 19 19 28 25 25 28 26 26 27 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 34 34 18 35 35 24 6 7 8 7 8 8 9 10 10 11 29 30 29 30 30 14 15 15 31 32 33 32 33 33 12 16 16 5 17 17 6 13 13 9 20 20 19 36 36 23 37 37 24 38 38 21 39 39 40 41 42 41 42 42 19 25 25 18 26 26 22 43 43 22 44 44 21 45 45 14 46 46 15 47 47 27 48 48 28 49 49 28 50 50 27 51 51 110.4863 123.8849 125.6274 109.8977 123.8266 126.0624 116.1163 108.5937 110.2998 113.7536 110.6624 107.9719 105.5212 123.2794 129.7257 106.6125 114.7913 108.5124 108.6552 107.6368 109.7579 107.2204 120.0485 123.3552 116.4564 111.0978 109.3693 111.2966 108.0228 109.3891 107.5439 107.7549 134.0838 118.161 108.5344 117.5249 133.8216 121.3188 108.3127 130.3635 106.6094 130.3674 123.023 107.8438 125.2969 126.8493 120.0137 120.0712 119.9059 119.7849 121.6368 118.578 119.2179 120.8409 119.9273 110.5022 111.2785 112.3895 107.366 107.412 107.6697 107.089 130.5204 122.3899 106.8504 134.3202 118.8292 117.3899 121.617 120.9931 121.3299 119.4992 119.1689 120.8757 119.6087 119.5153 123.7366 115.647 120.6159 123.8913 115.7069 120.4018 117.4677 121.5553 120.9759 119.0095 120.5214 120.469 121.1448 119.4909 119.364 121.1586 119.752 119.0891 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 12 12 34 34 10 10 34 34 18 18 35 35 11 11 35 35 24 24 23 23 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 6 6 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 4 4 29 29 30 30 4 4 15 15 4 4 14 14 5 5 16 16 5 5 12 12 1 1 1 5 5 5 2 2 6 6 1 1 9 9 11 11 36 36 7 7 37 37 7 7 38 38 9 9 39 39 2 2 25 25 2 2 19 19 13 13 18 18 12 12 43 43 16 16 44 44 18 18 48 48 19 19 49 49 25 25 50 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 10 10 10 10 12 12 12 12 11 11 11 11 18 18 18 18 23 23 24 24 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 13 13 13 13 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 19 19 19 19 25 25 25 25 26 26 26 26 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 28 28 28 5 17 5 17 9 20 9 20 6 13 6 13 19 25 19 25 14 46 15 47 9 10 9 10 9 10 11 29 30 11 29 30 11 29 30 14 15 14 15 14 15 31 32 33 31 32 33 31 32 33 12 16 12 16 1 17 1 17 2 13 2 13 2 13 23 37 23 37 24 38 24 38 1 20 1 20 21 39 21 39 40 41 42 40 41 42 19 36 19 36 22 43 22 43 18 26 18 26 3 46 3 46 3 47 3 47 22 44 22 44 13 26 13 26 27 48 27 48 28 49 28 49 21 45 21 45 20 45 20 45 28 50 28 50 27 51 27 51 26 51 26 0.4475 -176.1325 -179.9438 3.4762 -0.1852 179.9908 -179.7856 0.3905 -179.8915 0.8423 -4.918 175.8159 -0.6832 179.6195 -175.5175 4.7853 -0.0185 -179.7434 -0.2294 179.8078 -67.9771 103.9385 53.4485 -134.6359 171.7762 -16.3082 -54.2944 -174.7324 69.0003 -175.4974 64.0647 -52.2026 69.4791 -50.9589 -167.2262 41.6295 -142.825 161.8177 -22.6368 -81.6324 93.9131 65.0962 -175.7498 -57.0657 -55.5003 63.6536 -177.6622 -173.8654 -54.7115 63.9727 173.9197 -5.8732 0.4007 -179.3922 -173.4649 2.3303 -0.5122 175.2829 81.7541 -99.1603 -157.3263 21.7593 -40.9491 138.1365 175.6582 -5.443 -0.1863 178.7125 -175.7355 4.4488 -0.0421 -179.8578 -0.1351 179.7049 179.6961 -0.4638 179.794 -1.5666 0.0177 178.6571 -12.1835 106.9994 -132.1548 172.3127 -68.5044 52.3414 -0.6499 178.2664 -179.8271 -0.9108 -179.5809 0.3777 0.6203 -179.4211 0.2337 -179.9054 -178.661 1.2 0.2286 179.9405 -178.6721 1.0398 0.2641 -179.7747 -179.9145 0.0467 0.2442 179.7306 -178.4078 1.0785 0.2715 -179.6149 -180.001 0.1125 179.6913 0.0784 0.034 -179.5789 179.9618 -0.0985 -0.1901 179.7496 -0.3415 179.8741 179.6997 -0.0848 -0.0805 179.7042 -179.5684 0.2162 -0.1016 -179.8675 179.5137 -0.2522 0.1273 179.9694 -179.8124 0.0297 0.0223 -179.8207 179.7886 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = 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-0.46184 0.00004 -0.11810 -0.02456 0.06093 -0.13901 -0.24825 0.00747 -0.28974 0.29777 0.40680 -0.24068 -0.06084 0.09854 0.01778 0.16315 0.08036 0.11629 0.08807 -0.05881 0.16960 0.29934 0.21857 0.19201 0.11776 0.02827 0.19182 0.54114 0.20032 -0.38450 -0.37607 -0.21008 0.32140 0.18000 -0.32287 0.40893 -0.06839 -0.29337 -0.53507 -0.30777 0.24846 0.66745 0.10569 -0.53075 -0.05785 -0.22064 -0.00590 -0.20051 -0.00364 -0.14724 -0.04818 0.20480 -0.11216 -0.19371 -0.41902 -0.67391 0.68672 -0.29507 -0.12912 0.55128 -0.19573 0.77320 -1.14903 -1.68885 -0.88463 -0.07106 0.66438 0.46909 0.36485 -0.53817 -0.01061 0.51249 -0.60733 -0.57316 -0.33235 -0.27085 0.12353 0.31409 -0.05925 -0.32071 0.09702 -0.13446 -0.03618 -0.11606 -0.51506 0.07231 -0.49784 0.38630 0.46921 -0.24128 -0.44184 -0.38230 0.06258 -0.76018 -0.07082 0.08751 0.24042 0.44251 0.28240 -0.72285 0.90804 0.35616 -0.24386 0.76442 -1.12667 -1.29125 -0.15294 -0.93055 2.24092 -0.15128 -1.02598 -0.57783 0.13187 -0.06611 0.09862 0.11447 0.26001 -0.03453 -0.43618 -1.08334 -0.10235 0.41027 0.63794 0.02167 -0.81681 -0.26074 0.29028 -0.65359 0.46482 -0.12944 0.21713 0.33305 -0.14297 0.16025 -0.04670 -0.72684 -0.65720 -0.27228 -0.05844 -0.16248 0.36230 -0.04706 0.27149 -0.32250 -0.02864 0.25330 0.03312 -0.05344 0.19669 -0.42865 0.62622 -0.40612 0.75910 0.37789 0.51214 0.46892 0.40410 -0.58842 -0.10650 -2.13572 -0.57153 -0.00172 1.50738 1.41932 -1.33849 -1.56940 -0.19157 -0.76184 0.18896 1.05665 1.13875 -0.69006 0.45334 0.03847 -0.07152 0.09656 0.16900 0.54794 -2.40937 0.67819 -0.32267 0.22400 -0.59769 -0.17391 -0.02001 0.01256 -0.01105 -0.01213 -0.00272 0.01317 -0.11379 0.00871 0.07953 -0.04709 -0.03221 -0.00330 -0.05770 -0.01488 0.00474 -0.03739 0.00582 0.00821 0.01328 0.01347 0.01536 -0.00430 0.01217 -0.04352 -0.00486 -0.00762 0.00079 -0.04491 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 2.0723 2.0523 -2.5721 3.8888 -193.3862 -149.7689 -155.6581 -4.1712 -2.4894 -5.3589 -27.1151 16.5022 10.6129 -4.1712 -2.4894 -5.3589 156.3493 47.8719 -2.7196 37.5326 64.1474 -38.6303 -26.5020 15.0199 0.1355 -3.9690 -9970.0852 -3362.8174 -1318.8975 -394.4951 386.5623 -148.5134 -17.8830 261.9766 9.4824 -2200.9115 -1826.1562 -767.1120 94.6555 22.5027 13.0050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28759999999977 AuxInfo=1/0/N:17,8,28,21,27,22,26,16,25,20,14,15,23,24,13,6,10,19,7,11,9,18,12,5,4,3,1,2/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:51NNN2CC3CC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s5;s2s6;s1s9;s11;s7;s7;s9;s10;s2;s13s18;s12;s16;s20s21;s3s14;s3s15;s18;s19;s25;s26s27;s6;s6;s8;s8;s8;s1;s2;s13;s14;s15;s16;s17;s17;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2865025 0.1307739 0.1076590 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= 312 312 312 314 314 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 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= 23005 NPrTT= 118027 LenC2= 20000 LenP2D= 62237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.56D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 312 313 314 314 316 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1128.76476733596 -1128.88851015170 -0.123742815746 -1129.09580589530 -0.207295743603 -1128.38007146805 0.715734427255 -1129.11525796466 -0.735186496610 -1129.19641297760 -0.081155012941 -1129.19716464112 -0.000751663516 -1129.19725653285 -0.000091891736 -1129.19726419417 -0.000007661317 -1129.19718908432 0.000075109853 -1129.19720713023 -0.000018045916 -1129.19720155631 0.000005573920 -1129.19720803504 -0.000006478731 -1129.19720823856 -0.000000203512 -1129.19720824145 -0.000000002895 -1129.19720824191 -0.000000000463 -1129.19720824189 0.000000000020 -1129.19720824193 -0.000000000036 -1129.19720824 18 1.124391450672e+03 -7.679896972639e+03 2.897818312915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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. 8.15310956e-01 8.07456363e-01 -1.01196013e+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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013152808 -0.014789296 0.021247461 0.017441744 -0.020720616 -0.005698950 -0.012029735 -0.001883191 0.003077596 -0.003642330 -0.005548955 0.002216543 -0.004001683 0.005913300 -0.003013830 -0.004906901 -0.006518485 0.011374215 0.009521726 0.003566335 -0.002139212 0.006496589 -0.004816669 -0.005089796 0.007102524 0.002435860 -0.009821126 -0.000969916 0.016123342 -0.000419676 -0.001588195 0.008503592 0.006558327 0.005631056 0.000135323 -0.007145215 0.006789140 0.009101047 -0.000634436 -0.004326164 0.001947543 -0.004691038 -0.001480132 -0.004717886 0.004974141 -0.000307231 -0.012470777 0.003072699 0.011803688 -0.013557720 -0.007956838 -0.008178642 0.001224711 0.003193131 -0.006466923 0.004616657 0.001570699 0.008525728 -0.004207649 -0.013159388 -0.005649492 0.010274068 0.008157399 -0.008942405 0.006704219 0.012916180 -0.003704386 0.000029261 -0.002224773 -0.002346988 -0.003023678 0.002765985 -0.015892597 0.001165676 0.003919603 -0.004480532 -0.010482511 0.000002061 0.016116625 0.000840789 -0.004147343 0.012673679 0.006242720 -0.002342237 0.002795837 0.003192319 -0.003202884 0.000465936 -0.000319578 -0.002246773 0.000347646 -0.001814256 0.001151211 -0.002693459 -0.004376097 0.003802082 -0.003688296 0.001193678 -0.004263720 0.006886928 0.007355040 -0.010363208 -0.007826928 0.009309819 0.002203816 -0.003979407 -0.014248719 0.000098245 0.000590459 0.002373518 -0.002192996 0.001598209 -0.001410477 0.003444745 -0.002051272 -0.001656498 0.003049298 0.000768670 0.005135980 -0.000421021 -0.000704714 0.005219927 -0.004157294 -0.000829942 -0.002133633 -0.003578377 0.001820623 0.006867490 -0.003240959 -0.002586872 0.000146376 0.003878250 -0.000990780 0.004228807 0.001117313 0.000071578 0.000027826 -0.000000691 -0.000136138 -0.000102341 0.000169114 -0.001029571 0.007830313 0.001213569 0.002716684 -0.005463200 -0.001299696 0.003227205 0.003885371 -0.000350103 0.005192159 -0.001328671 -0.001372106 0.021247461 0.006555615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1129.20776236864 -1129.20819154485 -0.000429176203 -1129.20819223376 -0.000000688914 -1129.20846657024 -0.000274336477 -1129.20847847316 -0.000011902919 -1129.20846869795 0.000009775204 -1129.20848078344 -0.000012085485 -1129.20848116590 -0.000000382462 -1129.20848116719 -0.000000001288 -1129.20848116760 -0.000000000409 -1129.20848116758 0.000000000019 -1129.20848116754 0.000000000033 -1129.20848117 12 1.123396912046e+03 -7.626761425476e+03 2.871820482093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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PT14095S 2018-03-28T07:33:09.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 0.83110 0.82423 0.74128 1.10526 0.97918 1.03764 0.38283 0.15731 0.25223 1.15913 0.83107 0.82304 0.76654 0.98631 0.99014 1.14443 0.16470 0.16890 0.44708 1.15976 0.83036 0.89199 0.72815 1.15789 0.86667 0.90154 0.25205 0.15798 0.04385 1.17429 0.81364 0.71842 0.61705 0.85919 0.87669 0.87181 0.01222 -0.00875 -0.06643 1.17421 0.81380 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0.50108 0.20529 0.49579 0.17525 0.52282 0.20082 0.51530 0.22430 0.51977 0.24835 0.51903 0.22472 0.51186 0.26122 0.50596 0.23017 0.50980 0.24821 0.51993 0.24291 0.51928 0.25280 0.51893 0.25418 0.51704 0.24411 0.51735 0.24548 0.52037 0.23987 0.52048 0.23683 0.51968 0.25674 0.52024 0.25664 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 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 -0.470179 -0.481334 0.009761 0.131869 0.243377 -0.675176 0.435467 -0.764802 0.049272 0.154239 0.457668 0.169698 -0.613708 -0.325357 -0.327648 -0.362124 -0.809370 0.193668 0.307079 -0.368973 -0.295553 -0.217649 -0.367149 -0.387607 -0.387431 -0.451579 -0.222899 -0.257539 0.222867 0.242837 0.236491 0.231218 0.223192 0.293625 0.328966 0.276359 0.260403 0.231883 0.256244 0.226914 0.263868 0.241986 0.237156 0.227918 0.226881 0.238848 0.237171 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0.04738 -0.00199 -0.01245 0.00071 -0.04443 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 0.83110 0.82533 0.74021 1.11378 0.97955 1.02805 0.40144 0.15496 0.23247 1.15912 0.83107 0.82324 0.76471 0.98728 0.99065 1.14370 0.16204 0.17482 0.44489 1.15981 0.83030 0.89519 0.74338 1.14668 0.86212 0.89990 0.24979 0.17061 0.04117 1.17436 0.81368 0.71591 0.65112 0.84806 0.86439 0.86164 -0.00147 0.00664 -0.04680 1.17426 0.81384 0.73112 0.46736 0.86614 0.88432 0.87063 0.17333 -0.21606 -0.01590 1.17424 0.81401 0.71577 0.73023 0.86133 0.93482 0.88471 0.11229 0.26596 0.15520 1.17446 0.81382 0.75684 0.42469 0.90689 0.79545 0.85728 -0.16643 0.07620 -0.07798 1.17424 0.81416 0.72137 0.74824 0.93412 0.88581 0.88975 0.22253 0.19951 0.18308 1.17429 0.81376 0.74177 0.50561 0.83894 0.89286 0.89535 0.15845 -0.10089 0.03276 1.17439 0.81393 0.75275 0.39663 0.84772 0.78877 0.91300 0.14294 -0.02373 0.04277 1.17439 0.81397 0.75636 0.35428 0.92526 0.80577 0.82598 -0.15477 -0.14027 0.19869 1.17431 0.81393 0.75778 0.31156 0.82721 0.95711 0.81588 0.18053 -0.09008 0.07169 1.17426 0.81408 0.73349 0.59680 0.88007 0.93235 0.83928 0.09929 0.24656 0.27918 1.17436 0.81397 0.75091 0.55946 0.91787 0.82725 0.87948 -0.04034 0.20384 0.23999 1.17434 0.81400 0.74661 0.57484 0.93150 0.82154 0.87783 0.03336 0.19757 0.16317 1.17436 0.81396 0.75016 0.55667 0.80131 0.93737 0.87957 0.20147 0.10194 0.15209 1.17415 0.81429 0.72170 0.72769 0.92247 0.93335 0.88894 0.22341 0.21513 0.18689 1.17432 0.81394 0.75921 0.30729 0.81971 0.94959 0.82677 0.00294 -0.04931 0.19475 1.17433 0.81396 0.75339 0.39520 0.92376 0.88741 0.80937 -0.09490 -0.17353 0.21531 1.17433 0.81414 0.74479 0.53895 0.82548 0.91321 0.89316 0.21682 0.11606 0.12451 1.17439 0.81413 0.75027 0.54243 0.80871 0.90589 0.89479 0.23368 -0.01840 0.17924 1.17441 0.81417 0.75278 0.53856 0.79900 0.93148 0.87248 0.18535 0.10171 0.04924 1.17443 0.81412 0.76692 0.51040 0.94801 0.79219 0.83973 0.18278 0.18987 0.13988 1.17443 0.81410 0.76461 0.52141 0.89540 0.81224 0.87257 0.15732 0.19847 0.16400 1.17433 0.81414 0.74487 0.53633 0.90800 0.92216 0.80133 0.05457 0.16889 0.25612 1.17437 0.81406 0.74849 0.56312 0.90392 0.93435 0.77642 0.08515 0.19270 0.24949 1.17441 0.81418 0.75313 0.52897 0.90754 0.91830 0.77659 0.04562 0.06069 0.24387 1.17440 0.81417 0.75177 0.52382 0.92429 0.90069 0.78239 0.15893 -0.03077 0.25493 0.51381 0.26399 0.51187 0.25201 0.51303 0.23462 0.51121 0.26307 0.51253 0.26712 0.49412 0.20727 0.48878 0.17502 0.51418 0.22530 0.51262 0.23563 0.51719 0.24572 0.51594 0.23679 0.51113 0.27638 0.50555 0.22075 0.50981 0.24093 0.51475 0.25414 0.51596 0.26005 0.51580 0.26017 0.51680 0.24529 0.51695 0.24662 0.51513 0.25225 0.51644 0.24707 0.51631 0.26452 0.51649 0.26487 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 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 -0.466028 -0.481530 0.001036 0.112483 0.250952 -0.648539 0.438774 -0.772800 0.047091 0.150816 0.440331 0.180076 -0.595346 -0.326784 -0.334759 -0.368906 -0.808020 0.200794 0.295700 -0.361443 -0.285126 -0.219153 -0.358337 -0.374544 -0.380735 -0.442080 -0.223301 -0.254615 0.222198 0.236125 0.252342 0.225725 0.220351 0.298605 0.336206 0.260527 0.251747 0.237086 0.247271 0.212482 0.273703 0.249256 0.231105 0.223995 0.224026 0.237905 0.236426 0.232614 0.236488 0.219167 0.218642 0.00000 7.54582571e-01 8.03307470e-01 -1.06688392e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9180 2.0418 -2.7117 3.8989 -195.3492 -150.2353 -154.3903 -4.0797 -2.5474 -4.8217 -28.6909 16.4229 12.2680 -4.0797 -2.5474 -4.8217 162.5387 51.6279 -9.4849 40.8078 63.3713 -41.0384 -29.7126 17.0249 1.4364 -3.6057 -10036.3711 -3440.9601 -1421.3707 -574.4345 341.2893 -292.8336 -26.4069 167.8704 -16.0659 -2249.5045 -1861.6979 -789.9596 87.2250 -2.0837 -40.2308 0 -1129.2084812 3.95E-9 3.913E-5 -21.3309769,12.2100446,9.1209323,-3.0331472,-1.8938935,-3.5848472 C01 [X(C25H23N3)] 0.7545826 0.8033075 -1.0668839 @ -0.000097794 0.000010907 -0.000069277 -0.000043340 0.000006117 0.000107050 -0.000018571 0.000011638 0.000023647 -0.000103294 0.000117777 -0.000025913 -0.000037204 -0.000043169 -0.000044168 0.000092134 -0.000011311 0.000013564 0.000026083 -0.000104086 -0.000016557 0.000060011 -0.000039905 -0.000006845 -0.000020101 -0.000014704 0.000032370 0.000174477 -0.000020994 0.000110005 -0.000049920 -0.000020997 0.000007682 0.000088997 0.000076109 0.000019910 0.000011490 0.000038447 -0.000063300 -0.000057241 0.000001615 0.000036703 -0.000037295 0.000020771 0.000003208 0.000016752 -0.000025972 -0.000059344 0.000013253 -0.000038734 -0.000003350 0.000026167 0.000069043 -0.000041068 0.000014194 -0.000055662 0.000001434 0.000047365 -0.000042676 -0.000004116 0.000010825 0.000087287 0.000004210 -0.000035984 -0.000047570 0.000055387 0.000027701 0.000006178 -0.000039786 0.000032462 -0.000034392 -0.000008754 -0.000024466 -0.000019939 0.000018407 -0.000047628 0.000004190 0.000010337 0.000049958 -0.000044055 -0.000014988 0.000013173 0.000067877 0.000008691 -0.000054660 -0.000012825 0.000012250 0.000024553 0.000013715 -0.000028370 0.000000520 0.000006438 0.000012064 -0.000008225 0.000011127 -0.000013886 0.000006657 0.000001231 0.000014863 -0.000058075 -0.000011714 -0.000011840 0.000000009 -0.000002413 -0.000074784 -0.000022222 0.000019583 0.000028170 -0.000003907 -0.000010268 0.000008066 0.000002550 0.000004293 -0.000000735 0.000016939 0.000013254 -0.000004506 0.000001916 -0.000004122 -0.000005858 0.000011888 -0.000023143 -0.000015476 -0.000009661 0.000034902 0.000024391 -0.000013077 -0.000001511 0.000012949 -0.000004102 -0.000002469 -0.000004854 -0.000004757 0.000004985 -0.000017080 -0.000007496 0.000000283 0.000009118 -0.000009798 0.000012488 0.000009093 0.000005918 -0.000010185 -0.000010001 0.000009013 0.000013126 0.000001924 -0.000010436 0.000002753 0.000002080 -0.000005749 -0.000013321 -0.000002719 342.28759999999977 AuxInfo=1/0/N:17,8,28,21,27,22,26,16,25,20,14,15,23,24,13,6,10,19,7,11,9,18,12,5,4,3,1,2/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:51NNN2CC3CC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s5;s2s6;s1s9;s11;s7;s7;s9;s10;s2;s13s18;s12;s16;s20s21;s3s14;s3s15;s18;s19;s25;s26s27;s6;s6;s8;s8;s8;s1;s2;s13;s14;s15;s16;s17;s17;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000286026 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C25H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 342.28759999999977 0 1 AuxInfo=1/0/N:17,8,28,21,27,22,26,16,25,20,14,15,23,24,13,6,10,19,7,11,9,18,12,5,4,3,1,2/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:51NNN2CC3CC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s5;s2s6;s1s9;s11;s7;s7;s9;s10;s2;s13s18;s12;s16;s20s21;s3s14;s3s15;s18;s19;s25;s26s27;s6;s6;s8;s8;s8;s1;s2;s13;s14;s15;s16;s17;s17;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19676.inp" -scrdir="/scratch/" chk=000286026-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286026 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 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000063 0.075711 0.024235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.234824e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2502.3356021854 326 764 326 97 97 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 C25H23N3 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 0 342.28759999999977 AuxInfo=1/0/N:17,8,28,21,27,22,26,16,25,20,14,15,23,24,13,6,10,19,7,11,9,18,12,5,4,3,1,2/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:51NNN2CC3CC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s5;s2s6;s1s9;s11;s7;s7;s9;s10;s2;s13s18;s12;s16;s20s21;s3s14;s3s15;s18;s19;s25;s26s27;s6;s6;s8;s8;s8;s1;s2;s13;s14;s15;s16;s17;s17;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2865025 0.1307739 0.1076590 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= 23005 NPrTT= 118027 LenC2= 20000 LenP2D= 62237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.56D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 312 313 314 314 316 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1128.80306716144 -1128.92052207796 -0.117454916523 -1129.11405744915 -0.193535371188 -1128.43376209387 0.680295355280 -1129.12971595807 -0.695953864197 -1129.20767671362 -0.077960755555 -1129.20824908234 -0.000572368715 -1129.20832947531 -0.000080392977 -1129.20833688233 -0.000007407018 -1129.20837856166 -0.000041679330 -1129.20839652627 -0.000017964603 -1129.20838967786 0.000006848404 -1129.20839761351 -0.000007935646 -1129.20839787312 -0.000000259609 -1129.20839787658 -0.000000003463 -1129.20839787679 -0.000000000206 -1129.20839787690 -0.000000000112 -1129.20839787689 0.000000000009 -1129.20839788 18 1.123397219872e+03 -7.626761845590e+03 2.871820625656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 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= 939523256 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= 760000000 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= 2.22D-14 1.00D-09 XBig12= 6.98D+02 1.02D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 1.76D+02 1.86D+00. 153 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 9.35D-01 7.26D-02. 153 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 8.96D-04 3.50D-03. 105 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 1.69D-07 3.62D-05. 11 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 1.63D-11 1.99D-07. 3 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 6.53D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.17D-14 Solved reduced A of dimension 731 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.282 -6.990 287.602 -38.771 -8.368 212.547 630.585 -13.125 575.743 -119.973 -7.929 439.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13201.900S 2018-03-28T08:28:32.000+02:00 -14.04820 -14.03318 -13.99460 -9.95171 -9.94374 -9.94106 -9.93766 -9.93412 -9.93249 -9.93199 -9.93118 -9.91389 -9.91346 -9.91233 -9.91025 -9.90982 -9.90968 -9.90605 -9.90579 -9.90481 -9.90150 -9.90047 -9.89894 -9.89559 -9.89537 -9.89235 -9.89172 -9.88657 -0.90629 -0.89167 -0.86051 -0.77913 -0.76768 -0.75582 -0.72283 -0.71278 -0.69742 -0.69551 -0.68948 -0.67081 -0.66337 -0.65375 -0.62970 -0.61954 -0.58958 -0.56996 -0.56031 -0.55094 -0.54479 -0.53379 -0.52316 -0.52140 -0.49815 -0.48672 -0.47228 -0.45635 -0.44209 -0.43682 -0.43221 -0.41776 -0.41502 -0.41014 -0.40575 -0.40240 -0.39154 -0.38841 -0.38693 -0.38299 -0.37974 -0.37839 -0.36553 -0.36504 -0.36355 -0.36093 -0.35762 -0.34889 -0.34560 -0.33940 -0.32912 -0.32317 -0.31792 -0.31328 -0.30695 -0.30061 -0.29693 -0.29400 -0.29072 -0.28276 -0.25440 -0.24450 -0.24106 -0.23601 -0.20530 -0.19931 -0.19294 -0.18611 -0.17434 -0.05907 -0.05061 -0.04869 -0.03865 -0.01709 -0.00541 0.01314 0.02445 0.04535 0.06281 0.06971 0.07334 0.08284 0.09401 0.10158 0.10358 0.10567 0.11106 0.11266 0.11984 0.12041 0.12562 0.12727 0.12909 0.13076 0.13589 0.13836 0.14310 0.14587 0.14746 0.14956 0.15258 0.15439 0.16055 0.17184 0.17734 0.18088 0.18917 0.19230 0.19781 0.19933 0.20630 0.20912 0.21509 0.21652 0.22262 0.22563 0.23400 0.23603 0.24210 0.24442 0.24982 0.25460 0.25795 0.26595 0.27151 0.27435 0.27921 0.28176 0.28511 0.29485 0.29649 0.30126 0.30500 0.30834 0.31562 0.31928 0.32110 0.32958 0.33364 0.33723 0.34224 0.34878 0.34944 0.35517 0.36223 0.36325 0.36559 0.36980 0.37382 0.37586 0.37756 0.38310 0.38483 0.38764 0.39199 0.39457 0.40059 0.40496 0.41022 0.41101 0.41588 0.42238 0.42505 0.42877 0.43272 0.43437 0.43766 0.43861 0.44790 0.45387 0.46609 0.46729 0.47363 0.47762 0.48574 0.48943 0.50238 0.50782 0.51122 0.51472 0.51972 0.53699 0.53817 0.54947 0.55668 0.57225 0.58087 0.58641 0.59095 0.59822 0.60562 0.60845 0.61566 0.61836 0.62455 0.62778 0.63595 0.64138 0.64395 0.65107 0.66705 0.67072 0.67586 0.68617 0.69390 0.70159 0.70733 0.72472 0.73286 0.76206 0.77281 0.79731 0.81757 0.83025 0.84231 0.85282 0.86018 0.88688 0.90260 0.90909 0.91581 0.91852 0.93005 0.94816 0.95518 0.95791 0.96382 0.97033 0.97709 0.98761 0.99452 1.01158 1.01205 1.01653 1.03040 1.04354 1.05854 1.06696 1.07074 1.08726 1.10450 1.11214 1.12143 1.13710 1.14143 1.15707 1.16551 1.18225 1.19454 1.20189 1.20648 1.21930 1.23802 1.24162 1.25110 1.26906 1.29445 1.31188 1.31817 1.33913 1.35053 1.39241 1.42060 1.44136 1.46375 1.47343 1.49249 1.53296 1.54869 1.56222 22.30356 22.36194 22.41043 22.50781 22.51809 22.52928 22.55093 22.56884 22.58167 22.58697 22.59390 22.62374 22.64853 22.65464 22.67375 22.68482 22.68839 22.69662 22.70341 22.73164 22.75699 22.76996 22.77863 22.79771 22.81288 31.51047 31.51568 31.54554 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 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 -0.465854 -0.481740 0.001047 0.111953 0.251518 -0.648558 0.438736 -0.772785 0.047101 0.150374 0.440601 0.180015 -0.595418 -0.326679 -0.334666 -0.368976 -0.807937 0.200844 0.295919 -0.361513 -0.285104 -0.219086 -0.358374 -0.374577 -0.380727 -0.442151 -0.223324 -0.254637 0.222209 0.236158 0.252334 0.225724 0.220365 0.298596 0.336197 0.260552 0.251732 0.237093 0.247292 0.212492 0.273700 0.249264 0.231153 0.223980 0.224001 0.237900 0.236427 0.232568 0.236470 0.219160 0.218629 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.167258 -0.145543 0.001047 0.111953 0.251518 -0.190190 0.438736 -0.074362 0.047101 0.150374 0.440601 0.180015 -0.334866 -0.074947 -0.097573 -0.121684 -0.072480 0.200844 0.295919 -0.130360 -0.061124 0.004915 -0.120475 -0.138150 -0.148159 -0.205681 -0.004164 -0.036008 0.00000 -8.82716180e-01 7.66857595e-01 9.92768558e-01 3.56281870e+02 -6.99023610e+00 2.87602338e+02 -3.87705702e+01 -8.36842177e+00 2.12547182e+02 -11.3193 -6.2326 -4.8612 -0.0007 -0.0004 0.0005 20.2516 24.1717 37.0880 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 20.0226 24.0138 37.0093 44.0842 47.6647 61.3372 96.0744 114.0217 122.9410 138.1207 163.7873 166.5701 193.4895 228.7619 248.7799 253.5072 287.1879 297.2181 300.0723 307.2256 323.9936 328.9968 359.7312 369.6524 408.6149 432.5084 436.0662 449.8864 485.7554 506.6103 524.2108 531.6099 547.8736 570.5361 576.0203 578.9314 584.1929 602.0766 605.1858 637.8485 654.1035 662.2422 667.5031 680.7786 709.5209 743.4735 751.6871 753.5193 754.4695 762.9800 797.5704 806.4907 826.2201 834.6665 850.9499 853.4856 854.5151 875.5426 880.9962 885.6522 911.3829 922.2426 930.0115 934.7297 962.4120 963.9161 968.3836 974.8014 977.8244 983.8450 994.2989 1012.3398 1014.1651 1038.6765 1048.3880 1061.5972 1073.3779 1084.0271 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