Gaussian 09 GINC-KIMIK2075 CBGUSER 000284633 EM64L-G09RevD.01 27-Apr-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 224.1765999999999 0 1 AuxInfo=1/0/N:18,17,16,12,13,14,9,10,11,6,7,8,15,5,3,4,2,1/E:(4,5,6)(7,8,9)(10,11,12)/CRV:13.3,15.2,16.2,17.2/rA:40NN2N2N2CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s1s3;s15;s16;s17;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20183.inp" -scrdir="/scratch/" chk=000284633.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 000284633 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 14 14 14 14 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 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 3 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 2 5 15 4 4 15 9 10 11 9 12 13 19 10 12 14 20 11 13 14 21 22 23 24 25 26 27 28 29 30 31 32 33 16 17 34 35 18 36 37 38 39 40 1.418 1.5034 1.3797 1.344 1.4066 1.3684 1.5576 1.5555 1.5581 1.5539 1.5513 1.5536 1.1074 1.5521 1.5517 1.5522 1.107 1.5534 1.5533 1.5521 1.1074 1.1073 1.1057 1.1044 1.1053 1.1064 1.107 1.1079 1.1081 1.109 1.1077 1.1079 1.1081 1.5078 1.552 1.1083 1.1034 1.543 1.1044 1.1074 1.1073 1.105 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 4 2 1 1 1 9 9 10 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 5 5 5 6 6 22 5 5 5 7 7 24 5 5 5 8 8 26 6 6 6 7 7 28 6 6 6 8 8 30 7 7 7 8 8 32 1 1 3 15 15 15 17 17 34 16 16 16 18 18 36 17 17 17 38 38 39 1 1 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 15 15 4 15 3 9 10 11 10 11 11 12 13 19 13 19 19 12 14 20 14 20 20 13 14 21 14 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 8 32 33 32 33 33 3 16 16 17 34 35 34 35 35 18 36 37 36 37 37 38 39 40 39 40 40 119.6906 108.2667 132.039 106.3397 106.8498 110.1768 109.9548 109.2801 109.7031 108.7461 110.4022 108.7251 109.4153 109.4156 108.7257 109.6626 109.8821 109.7212 109.8923 109.6225 108.4072 109.5313 109.7084 109.6618 109.4836 109.4028 108.7879 109.5855 109.7199 109.8443 109.505 109.059 110.8169 110.46 109.5184 107.4617 109.5786 109.777 109.7104 110.51 110.6346 106.5869 109.4295 110.803 108.9552 109.7937 110.5277 107.3101 109.145 110.058 110.103 110.1038 110.1738 107.2418 109.6916 110.0898 109.8894 110.1433 109.9072 107.0848 109.2221 110.1226 110.1122 110.0291 110.0641 107.2733 108.3669 129.2312 122.3848 112.4033 108.1457 110.7664 109.0073 109.5376 106.7986 113.1292 108.5595 108.0212 109.6576 109.8241 107.4779 111.4358 110.94 110.7856 108.2493 107.7366 107.5394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D143 D144 D145 D146 D147 D148 5 15 2 2 2 15 15 15 2 2 5 5 1 15 4 4 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 12 12 12 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 9 12 12 12 19 19 19 12 12 12 14 14 14 20 20 20 10 10 10 14 14 14 20 20 20 10 10 10 12 12 12 20 20 20 13 13 13 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 13 13 13 21 21 21 1 1 1 3 3 3 15 15 15 34 34 34 35 35 35 16 16 16 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 5 5 5 5 5 5 15 15 15 15 4 4 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 4 9 10 11 9 10 11 3 16 3 16 3 2 1 16 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 5 22 23 5 22 23 5 22 23 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 5 24 25 5 24 25 5 24 25 6 28 29 6 28 29 6 28 29 8 32 33 8 32 33 8 32 33 5 26 27 5 26 27 5 26 27 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 38 39 40 38 39 40 38 39 40 -179.4865 -0.0955 -124.1125 -4.823 114.2892 56.6663 175.9558 -64.932 0.1216 178.6242 179.4091 -2.0882 0.0343 0.0394 -0.099 -178.7256 -179.8897 59.1318 -58.9671 60.495 -60.4835 -178.5825 -58.7096 -179.6882 62.2129 179.9881 58.45 -58.3618 -59.977 178.4848 61.673 60.2714 -61.2668 -178.0786 -179.9805 58.8121 -59.0296 58.6899 -62.5175 179.6408 -60.5274 178.2651 60.4235 -60.8833 59.2426 177.4102 59.2827 179.4086 -62.4238 179.1021 -60.772 57.3956 60.073 -178.99 -60.9784 -59.9418 60.9952 179.0068 179.3763 -59.6868 58.3249 -60.5848 60.7709 178.4802 59.4297 -179.2145 -61.5052 -179.7909 -58.4352 59.2741 60.0911 -178.8126 -61.0021 -60.3374 60.7588 178.5694 179.9846 -58.9191 58.8914 -59.8039 179.2871 61.2045 60.6798 -60.2292 -178.3118 -178.9028 60.1882 -57.8944 59.9619 -179.1041 -61.0088 -60.6859 60.2481 178.3434 178.8683 -60.1977 57.8976 -59.3177 62.4987 -179.3094 60.7879 -177.3957 -59.2038 -179.2133 -57.3969 60.795 60.652 -60.6716 -178.4237 -59.3418 179.3346 61.5825 179.9748 58.6512 -59.101 -60.1745 178.8345 60.8255 59.8687 -61.1223 -179.1313 -179.5234 59.4856 -58.5235 141.1553 -98.4591 18.255 -40.5276 79.8581 -163.4278 -67.2129 54.7439 171.0003 172.9003 -65.1429 51.1135 56.3753 178.3321 -65.4115 -59.0544 61.6396 -178.9944 179.6059 -59.7 59.666 61.7149 -177.591 -58.2251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10825 LenP2D= 35909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.10D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00230 0.00305 0.00681 0.00931 0.00934 0.00937 0.01078 0.01083 0.01087 0.01165 0.02143 0.02717 0.02749 0.03493 0.03895 0.04014 0.04084 0.04124 0.04392 0.04532 0.04548 0.04580 0.04619 0.04641 0.04673 0.04720 0.04792 0.04813 0.05033 0.05084 0.05295 0.05313 0.05383 0.05430 0.05503 0.06075 0.06250 0.06400 0.06785 0.07087 0.07125 0.07520 0.07678 0.07693 0.07713 0.07719 0.07756 0.07785 0.07832 0.08364 0.08486 0.08674 0.08724 0.09048 0.09364 0.09443 0.09788 0.12171 0.12753 0.14759 0.14890 0.15788 0.15992 0.16025 0.21340 0.22472 0.24018 0.24115 0.24261 0.24348 0.24680 0.24689 0.25079 0.25124 0.25207 0.25289 0.26766 0.27062 0.27299 0.27330 0.27410 0.27517 0.28305 0.30393 0.31712 0.32701 0.32739 0.32799 0.32802 0.32820 0.32828 0.32847 0.32867 0.32878 0.32882 0.32883 0.32903 0.32916 0.32922 0.33009 0.33095 0.33159 0.33171 0.33194 0.33228 0.33260 0.33441 0.35480 0.40635 0.43679 0.45189 0.54184 0.64711 RFO step: Lambda=-3.20588651D-08. 1 2 0.00086647 0.00000047 0.00000027 0.00000009 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 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 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 D143 D144 D145 D146 D147 D148 2.67431 2.84050 2.61232 2.53747 2.65831 2.57772 2.94157 2.93838 2.94462 2.93665 2.93052 2.93601 2.09271 2.93291 2.93260 2.93376 2.09201 2.93650 2.93546 2.93205 2.09258 2.09242 2.08833 2.08634 2.08923 2.09189 2.09164 2.09352 2.09417 2.09556 2.09319 2.09356 2.09392 2.84980 2.92851 2.09532 2.09029 2.91598 2.08712 2.09330 2.09239 2.08594 2.08804 2.08402 1.89323 2.30528 1.84945 1.86170 1.92970 1.92225 1.90692 1.91360 1.90029 1.92130 1.89920 1.91217 1.90953 1.89661 1.91367 1.91720 1.91454 1.91653 1.91440 1.89228 1.91143 1.91516 1.91394 1.91056 1.90940 1.89788 1.91299 1.91543 1.91747 1.91146 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2.84047 2.61225 2.53742 2.65821 2.57761 2.94154 2.93838 2.94459 2.93664 2.93052 2.93601 2.09271 2.93291 2.93260 2.93376 2.09201 2.93651 2.93544 2.93207 2.09257 2.09243 2.08833 2.08634 2.08924 2.09192 2.09164 2.09352 2.09417 2.09556 2.09319 2.09356 2.09391 2.84985 2.92855 2.09532 2.09033 2.91598 2.08711 2.09329 2.09240 2.08591 2.08804 2.08409 1.89322 2.30522 1.84940 1.86172 1.92973 1.92222 1.90701 1.91352 1.90034 1.92122 1.89925 1.91219 1.90952 1.89661 1.91368 1.91719 1.91453 1.91653 1.91439 1.89229 1.91143 1.91515 1.91395 1.91053 1.90942 1.89787 1.91299 1.91542 1.91749 1.91146 1.90578 1.93348 1.92773 1.90632 1.87899 1.91304 1.91542 1.91378 1.92905 1.93095 1.86101 1.91150 1.92961 1.90395 1.91522 1.92921 1.87415 1.90484 1.92100 1.92158 1.92225 1.92198 1.87213 1.91242 1.92265 1.91784 1.92300 1.91834 1.86924 1.90635 1.92175 1.92197 1.92003 1.92141 1.87221 1.89070 2.24360 2.14838 1.97194 1.89384 1.92339 1.90334 1.90869 1.85907 1.97953 1.90056 1.88021 1.90958 1.91544 1.87555 1.94436 1.93263 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-1.03598 -1.04946 3.12252 1.06289 1.04552 -1.06569 -3.12532 -3.13166 1.04031 -1.01932 2.80068 -1.36961 0.65973 -0.37921 1.73368 -2.52017 -1.19433 0.93630 2.96534 2.98136 -1.17120 0.85784 0.95479 3.08542 -1.16873 -1.00570 1.10355 -3.09757 -3.13130 -1.02205 1.06001 1.09801 -3.07593 -0.99386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.004511 0.000867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.166420e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 3 3 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 2 5 15 4 4 15 9 10 11 9 12 13 19 10 12 14 20 11 13 14 21 22 23 24 25 26 27 28 29 30 31 32 33 16 17 34 35 18 36 37 38 39 40 1.4152 1.5031 1.3824 1.3428 1.4067 1.3641 1.5566 1.5549 1.5582 1.554 1.5508 1.5537 1.1074 1.552 1.5519 1.5525 1.107 1.5539 1.5534 1.5516 1.1073 1.1073 1.1051 1.104 1.1056 1.107 1.1068 1.1078 1.1082 1.1089 1.1077 1.1079 1.1081 1.508 1.5497 1.1088 1.1061 1.5431 1.1045 1.1077 1.1072 1.1038 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 5 1 4 2 1 1 1 9 9 10 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 5 5 5 6 6 22 5 5 5 7 7 24 5 5 5 8 8 26 6 6 6 7 7 28 6 6 6 8 8 30 7 7 7 8 8 32 1 1 3 15 15 15 17 17 34 16 16 16 18 18 36 17 17 17 38 38 39 1 1 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 15 15 4 15 3 9 10 11 10 11 11 12 13 19 13 19 19 12 14 20 14 20 20 13 14 21 14 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 8 32 33 32 33 33 3 16 16 17 34 35 34 35 35 18 36 37 36 37 37 38 39 40 39 40 40 119.4058 108.4744 132.0828 105.9654 106.6675 110.5639 110.1369 109.2587 109.6413 108.8786 110.0823 108.816 109.5593 109.4081 108.6677 109.6454 109.8474 109.6949 109.8092 109.6871 108.4196 109.5172 109.7303 109.6606 109.4669 109.4007 108.7405 109.6065 109.7458 109.8629 109.5185 109.1916 110.7834 110.4487 109.2258 107.6562 109.6097 109.7462 109.6504 110.5259 110.6359 106.6282 109.5209 110.5599 109.0875 109.7334 110.5356 107.3806 109.1394 110.0653 110.0985 110.1367 110.1212 107.2647 109.5746 110.1599 109.8832 110.18 109.9131 107.0993 109.2249 110.1092 110.1206 110.0102 110.0881 107.2703 108.3283 128.5507 123.0917 112.9751 108.508 110.2054 109.0544 109.363 106.5199 113.4157 108.89 107.7335 109.4085 109.7518 107.46 111.4038 110.7345 110.6873 108.5009 107.7376 107.6398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D142 D143 D144 D145 D146 D147 5 15 2 2 2 15 15 15 2 2 5 5 1 15 4 4 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 12 12 12 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 9 12 12 12 19 19 19 12 12 12 14 14 14 20 20 20 10 10 10 14 14 14 20 20 20 10 10 10 12 12 12 20 20 20 13 13 13 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 13 13 13 21 21 21 1 1 1 3 3 3 15 15 15 34 34 34 35 35 35 16 16 16 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 5 5 5 5 5 5 15 15 15 15 4 4 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 4 9 10 11 9 10 11 3 16 3 16 3 2 1 16 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 5 22 23 5 22 23 5 22 23 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 5 24 25 5 24 25 5 24 25 6 28 29 6 28 29 6 28 29 8 32 33 8 32 33 8 32 33 5 26 27 5 26 27 5 26 27 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 38 39 40 38 39 40 38 39 -178.2925 -0.2466 -128.7762 -9.2269 109.9462 53.7214 173.2707 -67.5562 0.2355 178.2892 177.9416 -4.0047 0.167 -0.0263 -0.1311 -178.3143 179.9765 58.9211 -59.478 60.1966 -60.8588 -179.2579 -59.0095 179.9352 61.5361 179.7358 58.1778 -58.631 -59.9409 178.5012 61.6923 60.0524 -61.5056 -178.3144 -179.7711 59.1927 -58.6722 58.9184 -62.1178 -179.9828 -60.3259 178.6379 60.773 -60.5976 59.6939 177.9137 59.6311 179.9227 -61.8575 179.3792 -60.3293 57.8906 60.0144 -179.0072 -60.9657 -60.0695 60.909 178.9504 179.3138 -59.7077 58.3337 -60.5855 60.7851 178.5504 59.5905 -179.0389 -61.2735 -179.7003 -58.3297 59.4356 60.1593 -178.7525 -60.8802 -60.2402 60.848 178.7203 -179.9621 -58.8739 58.9984 -59.856 179.2091 61.1102 60.6464 -60.2884 -178.3873 -178.9328 60.1324 -57.9665 59.9788 -179.1171 -61.0286 -60.5979 60.3061 178.3946 178.9388 -60.1571 57.9313 -59.4611 62.0742 -179.6798 60.6588 -177.806 -59.56 -179.3496 -57.8144 60.4316 60.5279 -60.8306 -178.6261 -59.4659 179.1756 61.38 179.7982 58.4397 -59.3558 -60.1305 178.9051 60.8966 59.9037 -61.0606 -179.0691 -179.4314 59.6042 -58.4043 160.3904 -78.5551 37.7225 -21.815 99.2395 -144.4829 -68.3665 53.7014 169.9562 170.8894 -67.0427 49.2121 54.7697 176.8376 -66.9076 -57.6404 63.2109 -177.4946 -179.4193 -58.5679 60.7265 62.902 -176.2467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1765999999999 AuxInfo=1/0/N:18,17,16,12,13,14,9,10,11,6,7,8,15,5,3,4,2,1/E:(4,5,6)(7,8,9)(10,11,12)/CRV:13.3,15.2,16.2,17.2/rA:40NN2N2N2CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s1s3;s15;s16;s17;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.418023 0.000000 2.228453 2.255860 0.000000 2.211207 1.343993 1.406589 0.000000 1.503393 2.526432 3.711115 3.632252 0.000000 3.871324 4.904182 5.903511 5.986329 2.541000 0.000000 3.862433 4.279992 6.068615 5.607771 2.539088 2.528494 0.000000 3.868035 4.845865 5.907826 5.943577 2.539925 2.540235 2.530730 0.000000 2.506889 3.629978 4.402186 4.571186 1.557564 1.553863 2.965217 2.984576 0.000000 2.494833 2.731982 4.622534 4.065497 1.555531 2.971063 1.552145 2.969760 2.530408 0.000000 2.503496 3.551719 4.409156 4.515920 1.558135 2.986343 2.968327 1.553425 2.558488 2.530539 0.000000 4.356916 5.017125 6.516842 6.261396 2.985238 1.551292 1.551727 2.975638 2.534473 2.540870 3.594937 0.000000 4.344362 5.494099 6.348750 6.548465 2.968964 1.553596 2.968585 1.553325 2.536359 3.579548 2.536845 2.538121 0.000000 4.352731 4.958790 6.519772 6.219378 2.982776 2.973460 1.552191 1.552087 3.591236 2.537044 2.534570 2.535278 2.537346 0.000000 1.379687 2.267328 1.368441 2.228677 2.634704 4.677830 5.141501 4.713581 3.209273 3.854383 3.262809 5.460564 5.039330 5.490249 0.000000 2.609328 3.746754 2.521222 3.679260 3.340710 4.760388 5.838669 4.874298 3.431337 4.816206 3.589695 5.891225 4.913827 5.982912 1.507847 0.000000 3.797616 4.705565 2.982515 4.307646 4.663834 6.192038 7.158759 5.924977 4.938737 6.104616 4.597641 7.338660 6.118650 7.114788 2.542837 1.551982 0.000000 4.110060 4.919408 3.539523 4.618190 4.854841 6.582585 7.189159 5.690330 5.485647 6.195143 4.366861 7.625003 6.211364 6.870613 3.145255 2.582813 1.543026 0.000000 4.675557 5.737079 6.540079 6.730360 3.498112 1.107388 3.496328 3.504348 2.178448 3.972180 3.985334 2.191179 2.191134 3.978709 5.312436 5.196945 6.638236 7.198359 0.000000 4.659079 4.796585 6.790778 6.139107 3.492992 3.494477 1.107036 3.496024 3.960716 2.172519 3.963091 2.189063 3.977719 2.188869 6.000865 6.828571 8.138404 8.134868 4.347228 0.000000 4.672649 5.652902 6.549042 6.666901 3.497968 3.504364 3.497863 1.107353 3.984655 3.970476 2.178851 3.979770 2.190853 2.191367 5.368669 5.377593 6.209789 5.752740 4.351661 4.347670 0.000000 2.736835 3.568930 4.403381 4.445244 2.185938 2.200754 3.341115 3.984816 1.107251 2.756407 3.513926 2.774732 3.507371 4.324854 3.427770 3.833920 5.382434 6.114337 2.527283 4.148436 5.029932 0.000000 2.761970 4.071066 4.258463 4.762949 2.207403 2.187489 3.978830 3.394272 1.105691 3.505179 2.830564 3.495933 2.787744 4.351897 2.971327 2.714016 4.194048 4.892495 2.490191 5.017074 4.213658 1.784178 0.000000 2.726571 2.575995 4.628334 3.877706 2.191362 3.979341 2.197770 3.364418 3.496313 1.104441 2.772241 3.507677 4.329300 2.789890 4.069637 5.188430 6.293053 6.166049 5.023065 2.507898 4.182679 3.761200 4.360616 0.000000 2.725165 2.644334 4.618726 3.916103 2.191116 3.370664 2.199975 3.980666 2.775075 1.105264 3.496713 2.799059 4.333540 3.506710 4.036550 5.111678 6.467134 6.754547 4.189924 2.510020 5.023669 2.539386 3.784381 1.771537 0.000000 2.756516 3.996025 4.262147 4.704309 2.208274 3.400216 3.983587 2.191193 2.833320 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2.190880 3.978288 5.298704 5.127233 6.596113 7.455985 0.000000 4.658197 4.793428 6.789008 6.134048 3.492813 3.494214 1.107042 3.495797 3.963229 2.172585 3.963066 2.189470 3.977819 2.189110 6.001205 6.812180 8.275894 8.624286 4.346767 0.000000 4.671726 5.606132 6.540284 6.621317 3.499045 3.503342 3.497931 1.107344 3.981555 3.971569 2.178666 3.979448 2.191228 2.191150 5.390263 5.433774 6.574078 6.483540 4.351240 4.347686 0.000000 2.739655 3.627916 4.408595 4.489869 2.186834 2.200743 3.349145 3.985246 1.107261 2.762999 3.510888 2.780887 3.507396 4.329655 3.399185 3.730552 5.240252 6.212535 2.523472 4.158296 5.029178 0.000000 2.767718 4.100579 4.267542 4.786750 2.205688 2.183388 3.976223 3.382278 1.105097 3.504809 2.817296 3.494431 2.778307 4.343670 2.962042 2.642035 4.135173 5.043810 2.487847 5.015910 4.199464 1.785926 0.000000 2.722636 2.539820 4.621447 3.848516 2.190135 3.977931 2.197572 3.367132 3.495961 1.104044 2.774928 3.506526 4.331746 2.792025 4.076551 5.198114 6.477153 6.634565 5.020976 2.507734 4.185127 3.766344 4.358650 0.000000 2.725423 2.679780 4.621486 3.938347 2.190037 3.367858 2.200123 3.981495 2.775913 1.105574 3.497288 2.796580 4.333988 3.507946 4.026249 5.068943 6.485117 7.037136 4.185602 2.510978 5.024403 2.546509 3.787163 1.771943 0.000000 2.754784 3.956136 4.253897 4.664263 2.205675 3.390632 3.981267 2.191278 2.819942 3.505109 1.106978 4.351807 2.789475 3.499096 3.050693 2.982401 4.105705 4.143118 4.207394 5.019640 2.497101 3.825820 2.632928 3.784703 4.358826 0.000000 2.727833 3.364794 4.401637 4.286660 2.186590 3.984191 3.348274 2.201475 3.509313 2.760711 1.106846 4.329597 3.508051 2.778276 3.538185 4.141191 5.212766 5.005799 5.027992 4.155858 2.526251 4.346289 3.823857 2.543448 3.764466 1.783962 0.000000 5.417418 6.101106 7.594826 7.357391 3.992571 2.193409 2.195294 3.364598 3.504592 3.506997 4.338548 1.107843 2.785939 2.779609 6.494443 6.791189 8.319251 8.910180 2.529006 2.531870 4.188885 3.794269 4.345700 4.360662 3.808047 5.070114 5.052071 0.000000 4.525885 5.046391 6.555652 6.235605 3.381874 2.194093 2.195352 3.985980 2.785601 2.791723 4.346116 1.108185 3.505836 3.504143 5.607228 6.092068 7.638577 8.405692 2.520860 2.517888 5.032933 2.570430 3.783585 3.798219 2.591812 5.082716 5.053931 1.784409 0.000000 4.509706 5.799125 6.263659 6.687012 3.362618 2.197991 3.978699 2.197992 2.784956 4.329558 2.786478 3.506405 1.108921 3.506670 4.911473 4.455812 5.708970 6.148479 2.522458 5.029148 2.523950 3.801670 2.567537 5.053086 5.054553 2.579994 3.804021 3.797166 4.360222 0.000000 5.411130 6.486788 7.449004 7.590038 3.984946 2.193495 3.368812 2.193625 3.503213 4.335431 3.503863 2.786898 1.107667 2.787739 6.153376 5.993167 7.347656 7.745771 2.524709 4.200006 2.525128 4.360846 3.782370 5.061715 5.064245 3.794067 4.361788 2.576189 3.796052 1.782961 0.000000 5.412879 6.010681 7.591173 7.284521 3.991719 3.363752 2.195498 2.193433 4.337688 3.505832 3.502847 2.779509 2.786158 1.107865 6.536803 6.928698 8.307504 8.448727 4.189022 2.531122 2.528452 5.052765 5.061320 3.803190 4.362749 4.352107 3.791706 2.563147 3.788822 3.797851 2.577525 0.000000 4.516205 4.858145 6.548007 6.088115 3.379691 3.983678 2.195784 2.194574 4.343356 2.789159 2.782402 3.503891 3.505509 1.108053 5.689769 6.349229 7.616106 7.551426 5.031255 2.517075 2.522030 5.053296 5.075058 2.586131 3.797972 3.784747 2.566220 3.788830 4.358366 4.360509 3.797087 1.784384 0.000000 3.038083 4.187530 3.095529 4.178888 3.593728 4.498499 5.941360 5.254085 3.157874 5.006398 4.170392 5.691771 4.949607 6.304185 2.136638 1.108797 2.180120 3.522659 4.697806 6.923552 5.892032 3.304969 2.324719 5.590313 5.108312 3.608015 4.853393 6.623517 5.801106 4.480038 5.985431 7.162503 6.802861 0.000000 2.835898 4.141955 3.355178 4.337263 3.104602 4.224846 5.451535 4.123790 3.128440 4.653835 2.991494 5.466101 4.121521 5.387524 2.156392 1.106135 2.182150 2.790765 4.679233 6.503394 4.523737 3.793989 2.329367 5.073700 5.130549 2.130445 3.601206 6.312341 5.897855 3.552920 5.172051 6.243978 5.772038 1.774953 0.000000 4.125739 4.756651 2.635359 4.035390 5.261311 6.828918 7.793580 6.997692 5.401931 6.580943 5.615964 7.890420 7.086020 8.035462 2.744344 2.174773 1.104455 2.175667 7.179443 8.703755 7.454234 5.524221 4.716674 6.806850 6.683973 4.958761 5.876299 8.882612 8.006876 6.587077 8.164036 9.013327 8.250895 2.546671 3.087037 0.000000 4.725259 5.729004 3.962510 5.336625 5.447719 6.505409 7.894303 6.642096 5.316734 6.948493 5.485618 7.804818 6.514959 7.918177 3.472050 2.162028 1.107726 2.182526 6.720077 8.917570 6.947238 5.665562 4.382620 7.312008 7.224067 4.585784 5.933861 8.669753 8.074184 5.782611 7.509015 8.773371 8.261565 2.413559 2.533447 1.783546 0.000000 4.505610 5.387295 4.039287 5.131162 5.123609 6.629497 7.428247 5.773278 5.605708 6.529081 4.556236 7.766665 6.184110 7.049968 3.562614 2.843352 2.203197 1.107243 7.176185 8.414595 5.772016 6.276906 4.912225 6.574452 7.114509 3.616557 4.609381 8.576662 8.292744 5.551299 7.152200 7.926463 7.107229 3.806897 2.596382 3.106566 2.561219 0.000000 3.922351 4.385819 2.771049 3.791667 4.981044 6.994565 7.381097 6.244682 5.729316 6.194079 4.780205 7.904361 6.837780 7.248606 2.895121 2.875017 2.192158 1.103830 7.647996 8.247904 6.441504 6.184124 5.248407 6.070291 6.614618 4.144330 4.610628 8.844874 8.273011 6.434612 7.892124 8.257716 7.166459 3.902012 3.176211 2.514615 3.102969 1.794460 0.000000 5.375780 6.008015 4.131471 5.354585 6.329358 7.987936 8.779537 7.393283 6.773464 7.690256 6.057886 9.103353 7.756421 8.585903 4.167255 3.539309 2.192395 1.104941 8.470735 9.724187 7.490061 7.233435 6.055197 7.696067 8.098286 5.206397 6.057525 9.997728 9.482340 7.132468 8.769361 9.523992 8.612593 4.350627 3.798230 2.528344 2.511135 1.786713 1.782843 0.000000 0.7962374 0.2924866 0.2548210 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= 221 221 221 221 221 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10779 LenP2D= 35741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.08D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 221 221 221 222 222 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -764.262669839950 -764.298243115296 -0.035573275346 -764.561723231013 -0.263480115716 -764.485814051528 0.075909179484 -764.625032921658 -0.139218870130 -764.630230600881 -0.005197679223 -764.630603677696 -0.000373076814 -764.630750271343 -0.000146593647 -764.630754512054 -0.000004240711 -764.630817315020 -0.000062802967 -764.630817436986 -0.000000121966 -764.630817665452 -0.000000228466 -764.630817893303 -0.000000227851 -764.630817916682 -0.000000023379 -764.630817918305 -0.000000001623 -764.630817918376 -0.000000000072 -764.630817918422 -0.000000000045 -764.630817918438 -0.000000000016 -764.630817918 18 7.607769296331e+02 -4.636726659761e+03 1.680952656296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99882037e+00 -1.91552756e+00 -4.77714916e-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 7 7 7 7 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 -0.001900605 0.001996827 0.000165735 0.002319982 0.001845550 0.001067124 0.000134870 -0.002484744 -0.000683492 0.002854768 -0.004135196 -0.001313580 -0.000019390 0.000391615 0.000166676 0.000006039 -0.000002880 0.000042029 0.000011365 -0.000011116 -0.000009243 0.000010180 0.000026576 -0.000019495 -0.000117461 -0.000008616 -0.000051707 -0.000050725 0.000051004 -0.000038774 -0.000096330 0.000032238 0.000071118 0.000009519 -0.000003393 0.000000614 0.000006321 -0.000019267 0.000006389 0.000002559 0.000014913 0.000005760 -0.002741662 0.001974642 0.000506857 -0.000389851 0.000341827 -0.000041924 -0.000113170 0.000034892 -0.000110828 -0.000001911 0.000002200 0.000001675 -0.000013883 -0.000007111 0.000011420 -0.000005739 -0.000000560 -0.000010854 -0.000018287 0.000019458 0.000008187 0.000004456 -0.000028856 -0.000002148 0.000020595 -0.000008707 0.000006927 -0.000029100 0.000006753 -0.000024589 -0.000019293 -0.000012707 -0.000003775 0.000011552 0.000007621 0.000011499 -0.000002319 -0.000001782 -0.000015240 -0.000000384 -0.000007601 0.000000178 0.000003729 -0.000013114 -0.000003131 0.000001164 -0.000004445 0.000014085 -0.000005766 -0.000001854 0.000012683 -0.000004390 0.000004790 0.000001494 0.000001365 0.000011604 -0.000004625 0.000199455 -0.000051743 -0.000032914 -0.000073297 0.000019587 0.000237047 0.000028699 0.000020299 0.000025243 -0.000023064 -0.000019676 -0.000002066 0.000012102 0.000005455 0.000015519 -0.000012672 0.000015841 -0.000013053 0.000000581 -0.000000323 0.000003179 0.004135196 0.000727427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.631215521868 -764.631222881971 -0.000007360103 -764.631222717348 0.000000164623 -764.631222917806 -0.000000200458 -764.631222934843 -0.000000017037 -764.631222935876 -0.000000001034 -764.631222936323 -0.000000000447 -764.631222936345 -0.000000000022 -764.631222936 8 7.607919317819e+02 -4.626766589391e+03 1.675979237861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 20 H 1S 2S 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 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 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 N 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 H 1S|2S|20 H 1S|2S|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 1.15940 0.83065 0.83864 0.79991 0.99560 0.95394 1.06853 0.20343 0.12132 0.38098 1.16038 0.82962 0.94060 0.87286 0.95178 0.89105 0.89702 0.03294 0.16779 0.27490 1.16011 0.82985 0.91420 0.82525 1.11496 0.83461 0.87150 0.30762 0.05135 0.25637 1.16036 0.82966 0.94122 0.85620 0.88930 0.98334 0.87101 0.09660 0.21742 0.27117 1.17443 0.81392 0.73004 0.52178 0.72972 0.90309 0.89938 -0.07042 -0.04846 -0.06548 1.17433 0.81413 0.71924 0.59468 0.84456 0.86281 0.90347 0.02141 0.02882 0.12662 1.17432 0.81411 0.71765 0.60127 0.86461 0.89190 0.85660 0.06827 0.09558 0.01376 1.17433 0.81413 0.71980 0.59122 0.84349 0.88693 0.88014 0.01826 0.09041 0.06812 1.17428 0.81411 0.71877 0.68514 0.88468 0.92035 0.86060 0.10408 0.24223 0.13189 1.17427 0.81411 0.72096 0.66623 0.86093 0.87252 0.93560 0.08246 0.12917 0.29328 1.17429 0.81411 0.72052 0.66929 0.88296 0.88446 0.89279 0.11055 0.16622 0.19696 1.17429 0.81420 0.72035 0.65165 0.89952 0.88220 0.87656 0.17979 0.13522 0.12210 1.17430 0.81420 0.72014 0.65421 0.91687 0.88293 0.85667 0.21681 0.15807 0.05893 1.17429 0.81420 0.72037 0.65248 0.90077 0.86224 0.89480 0.18509 0.07510 0.17973 1.17441 0.81412 0.78073 0.28694 0.81654 0.90790 0.82644 0.02058 -0.02727 0.16811 1.17425 0.81420 0.72639 0.63237 0.91373 0.85249 0.91564 0.11858 0.10544 0.16646 1.17429 0.81427 0.72349 0.64026 0.85844 0.91576 0.87953 0.11440 0.14822 0.09702 1.17425 0.81440 0.72468 0.68600 0.91477 0.92410 0.86644 0.21262 0.23555 0.14065 0.51820 0.27601 0.51814 0.27164 0.51813 0.27483 0.51328 0.26271 0.51913 0.25119 0.51267 0.24600 0.51293 0.25834 0.51678 0.28218 0.51300 0.25903 0.51467 0.28335 0.51460 0.28393 0.51488 0.29186 0.51444 0.28078 0.51467 0.28318 0.51453 0.28281 0.50926 0.25388 0.51274 0.27286 0.51042 0.25263 0.51416 0.29158 0.51110 0.29496 0.50912 0.23843 0.51103 0.27046 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 N N N N 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 -0.352426 -0.018947 -0.165801 -0.116285 0.412003 -0.090068 -0.098084 -0.086825 -0.536130 -0.549519 -0.512149 -0.455889 -0.453123 -0.459081 0.231503 -0.419563 -0.365682 -0.693451 0.205796 0.210223 0.207040 0.224013 0.229685 0.241329 0.228738 0.201039 0.227966 0.201981 0.201472 0.193255 0.204781 0.202157 0.202659 0.236863 0.214396 0.236948 0.194263 0.193947 0.252454 0.218509 0.00000 2.03811657e+00 -1.79781223e+00 -6.51703596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1804 -4.5696 -1.6565 7.1036 -119.2042 -115.4391 -106.8649 12.7963 4.2657 -2.4620 -5.3681 -1.6030 6.9711 12.7963 4.2657 -2.4620 50.9764 9.6839 -22.3556 16.1620 -27.2386 -16.6899 -2.3184 9.7584 -17.6110 4.4661 -4411.2039 -1415.8210 -683.4006 -56.0006 54.2613 -119.1332 -69.7698 33.1891 -43.4767 -982.1754 -834.9483 -345.1295 -25.8358 34.8681 -56.0096 0 -764.6312229 9.09E-9 1.444E-5 -3.9910769,-1.1917974,5.1828743,9.5137246,3.1714683,-1.8304711 C01 [X(C14H22N4)] 2.0381166 -1.7978122 -0.6517036 @ -0.000033220 -0.000053101 -0.000007959 -0.000026992 0.000058287 0.000005998 0.000047371 0.000013840 0.000010331 0.000021723 -0.000074181 -0.000015588 0.000004915 0.000007136 0.000005962 -0.000003926 -0.000000690 -0.000001964 0.000001888 -0.000000922 -0.000003870 0.000006390 -0.000002771 -0.000001931 -0.000004340 0.000000098 -0.000000851 -0.000000502 -0.000002346 -0.000001610 -0.000006291 0.000006893 -0.000007921 0.000000548 -0.000000969 -0.000002911 -0.000001373 0.000001198 0.000001741 -0.000000551 0.000005621 -0.000000925 0.000024532 0.000072388 0.000012465 -0.000010912 0.000001498 -0.000008521 -0.000020479 0.000010792 0.000002718 -0.000004441 -0.000011918 0.000005613 -0.000001354 -0.000000318 -0.000000242 0.000001067 0.000000312 -0.000004153 -0.000000366 0.000000027 -0.000002629 -0.000003057 0.000001061 -0.000001399 -0.000003622 -0.000003336 0.000005834 -0.000000270 -0.000000591 -0.000002263 0.000000438 0.000001902 -0.000001047 -0.000005158 -0.000006091 -0.000001963 0.000002121 -0.000000318 0.000000799 0.000000333 -0.000000881 -0.000003577 -0.000001772 -0.000001361 -0.000002751 -0.000001592 -0.000000358 -0.000001408 -0.000001090 -0.000000369 -0.000001130 0.000002038 0.000000166 -0.000003874 0.000003028 0.000000123 -0.000003105 0.000003211 -0.000007989 0.000004219 0.000003093 -0.000004670 0.000008837 -0.000000836 -0.000000825 0.000005325 0.000005245 0.000001900 0.000007279 0.000004589 -0.000003509 0.000005137 -0.000001607 -0.000005371 -0.000005987 0.000001221 -0.000000356 0.000007319 224.1765999999999 AuxInfo=1/0/N:18,17,16,12,13,14,9,10,11,6,7,8,15,5,3,4,2,1/E:(4,5,6)(7,8,9)(10,11,12)/CRV:13.3,15.2,16.2,17.2/rA:40NN2N2N2CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s1s3;s15;s16;s17;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000284633 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:18,17,16,12,13,14,9,10,11,6,7,8,15,5,3,4,2,1/E:(4,5,6)(7,8,9)(10,11,12)/CRV:13.3,15.2,16.2,17.2/rA:40NN2N2N2CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s1s3;s15;s16;s17;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20947.inp" -scrdir="/scratch/" chk=000284633-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 000284633 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 14 14 14 14 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 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000779 0.000143 0.085747 0.027106 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.754485e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1425.3641824569 224 520 224 67 67 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1765999999999 AuxInfo=1/0/N:18,17,16,12,13,14,9,10,11,6,7,8,15,5,3,4,2,1/E:(4,5,6)(7,8,9)(10,11,12)/CRV:13.3,15.2,16.2,17.2/rA:40NN2N2N2CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s1s3;s15;s16;s17;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.415186 0.000000 2.226570 2.260278 0.000000 2.202535 1.342774 1.406719 0.000000 1.503125 2.520121 3.708596 3.622717 0.000000 3.872499 4.921567 5.905231 5.997839 2.540550 0.000000 3.861771 4.275040 6.066566 5.600733 2.538982 2.528088 0.000000 3.868639 4.812842 5.902679 5.911614 2.541842 2.538514 2.530589 0.000000 2.508672 3.658771 4.404846 4.590829 1.556612 1.554007 2.967029 2.982272 0.000000 2.493788 2.729599 4.620662 4.060122 1.554923 2.969642 1.552029 2.971212 2.531233 0.000000 2.502403 3.509409 4.401510 4.476406 1.558225 2.982675 2.967826 1.553928 2.552808 2.531556 0.000000 4.357242 5.035598 6.518144 6.273984 2.984592 1.550765 1.551864 2.974500 2.536413 2.539592 3.592684 0.000000 4.348247 5.487872 6.349708 6.539774 2.972543 1.553671 2.969175 1.553380 2.536420 3.581327 2.537038 2.537483 0.000000 4.351578 4.926915 6.513835 6.189321 2.983356 2.972692 1.552476 1.551575 3.590909 2.538190 2.534529 2.535401 2.537300 0.000000 1.382383 2.270149 1.364071 2.222672 2.637346 4.670298 5.142751 4.730372 3.195023 3.854455 3.283151 5.452669 5.047860 5.502345 0.000000 2.604533 3.746164 2.526094 3.678170 3.331185 4.712211 5.824085 4.907603 3.365181 4.801327 3.636441 5.845512 4.912572 6.002730 1.508048 0.000000 3.867540 4.748583 2.912147 4.284282 4.783837 6.225530 7.300853 6.210934 4.912879 6.220304 4.895585 7.386573 6.291462 7.373183 2.549548 1.549698 0.000000 4.325035 5.049970 3.341080 4.547984 5.229950 6.926218 7.675084 6.328639 5.714077 6.601024 4.969754 8.011680 6.714110 7.500594 3.170831 2.585192 1.543068 0.000000 4.676638 5.765476 6.543393 6.752508 3.497070 1.107414 3.495762 3.502932 2.177836 3.970019 3.981523 2.190289 2.190881 3.978287 5.298705 5.127234 6.596113 7.455986 0.000000 4.658197 4.793427 6.789008 6.134048 3.492813 3.494215 1.107041 3.495797 3.963229 2.172584 3.963065 2.189471 3.977819 2.189109 6.001205 6.812180 8.275893 8.624286 4.346766 0.000000 4.671725 5.606132 6.540283 6.621317 3.499045 3.503342 3.497931 1.107344 3.981556 3.971570 2.178666 3.979447 2.191228 2.191150 5.390263 5.433774 6.574077 6.483540 4.351240 4.347686 0.000000 2.739654 3.627916 4.408595 4.489869 2.186833 2.200743 3.349145 3.985246 1.107259 2.762999 3.510887 2.780887 3.507395 4.329654 3.399185 3.730552 5.240252 6.212535 2.523472 4.158296 5.029178 0.000000 2.767717 4.100578 4.267541 4.786750 2.205688 2.183387 3.976224 3.382278 1.105097 3.504809 2.817296 3.494431 2.778307 4.343670 2.962042 2.642035 4.135173 5.043810 2.487848 5.015910 4.199464 1.785925 0.000000 2.722636 2.539820 4.621447 3.848516 2.190135 3.977932 2.197572 3.367132 3.495961 1.104045 2.774928 3.506527 4.331746 2.792025 4.076551 5.198115 6.477154 6.634566 5.020977 2.507733 4.185127 3.766344 4.358650 0.000000 2.725423 2.679780 4.621486 3.938348 2.190037 3.367859 2.200122 3.981494 2.775913 1.105573 3.497287 2.796580 4.333988 3.507945 4.026249 5.068943 6.485117 7.037136 4.185602 2.510978 5.024403 2.546509 3.787163 1.771942 0.000000 2.754783 3.956135 4.253896 4.664263 2.205675 3.390632 3.981267 2.191278 2.819943 3.505109 1.106978 4.351806 2.789475 3.499095 3.050693 2.982402 4.105706 4.143119 4.207394 5.019640 2.497101 3.825820 2.632928 3.784702 4.358826 0.000000 2.727833 3.364793 4.401637 4.286660 2.186591 3.984191 3.348274 2.201475 3.509314 2.760712 1.106846 4.329597 3.508051 2.778277 3.538185 4.141192 5.212765 5.005799 5.027992 4.155858 2.526252 4.346289 3.823857 2.543448 3.764465 1.783961 0.000000 5.417418 6.101106 7.594826 7.357392 3.992572 2.193410 2.195295 3.364599 3.504592 3.506997 4.338548 1.107843 2.785940 2.779609 6.494444 6.791190 8.319251 8.910181 2.529006 2.531871 4.188885 3.794269 4.345700 4.360662 3.808047 5.070114 5.052072 0.000000 4.525884 5.046391 6.555652 6.235605 3.381873 2.194093 2.195352 3.985980 2.785601 2.791722 4.346115 1.108185 3.505836 3.504142 5.607228 6.092068 7.638577 8.405692 2.520860 2.517887 5.032933 2.570430 3.783586 3.798218 2.591811 5.082716 5.053931 1.784410 0.000000 4.509706 5.799125 6.263659 6.687012 3.362618 2.197990 3.978699 2.197992 2.784957 4.329558 2.786478 3.506404 1.108920 3.506669 4.911473 4.455813 5.708970 6.148480 2.522459 5.029147 2.523949 3.801670 2.567538 5.053087 5.054553 2.579994 3.804020 3.797166 4.360222 0.000000 5.411129 6.486788 7.449004 7.590039 3.984946 2.193495 3.368812 2.193625 3.503213 4.335431 3.503863 2.786898 1.107667 2.787739 6.153376 5.993168 7.347656 7.745771 2.524709 4.200006 2.525128 4.360845 3.782371 5.061716 5.064244 3.794067 4.361788 2.576189 3.796052 1.782961 0.000000 5.412879 6.010681 7.591173 7.284522 3.991720 3.363753 2.195498 2.193433 4.337689 3.505833 3.502847 2.779509 2.786158 1.107865 6.536804 6.928699 8.307505 8.448728 4.189022 2.531122 2.528452 5.052765 5.061320 3.803191 4.362749 4.352107 3.791706 2.563147 3.788822 3.797851 2.577525 0.000000 4.516204 4.858145 6.548007 6.088116 3.379692 3.983679 2.195784 2.194574 4.343357 2.789160 2.782402 3.503892 3.505509 1.108053 5.689769 6.349230 7.616106 7.551427 5.031256 2.517075 2.522031 5.053295 5.075058 2.586131 3.797972 3.784747 2.566221 3.788831 4.358366 4.360509 3.797088 1.784385 0.000000 3.038083 4.187530 3.095529 4.178888 3.593728 4.498498 5.941361 5.254085 3.157874 5.006398 4.170393 5.691771 4.949607 6.304184 2.136638 1.108797 2.180120 3.522659 4.697806 6.923552 5.892031 3.304969 2.324718 5.590313 5.108312 3.608016 4.853393 6.623517 5.801106 4.480039 5.985431 7.162504 6.802861 0.000000 2.835898 4.141955 3.355178 4.337263 3.104602 4.224845 5.451535 4.123790 3.128440 4.653835 2.991494 5.466101 4.121520 5.387524 2.156393 1.106136 2.182150 2.790765 4.679233 6.503394 4.523737 3.793989 2.329367 5.073700 5.130548 2.130445 3.601205 6.312341 5.897855 3.552920 5.172050 6.243978 5.772038 1.774954 0.000000 4.125739 4.756651 2.635359 4.035390 5.261311 6.828917 7.793580 6.997692 5.401931 6.580943 5.615965 7.890420 7.086019 8.035461 2.744344 2.174773 1.104455 2.175667 7.179444 8.703755 7.454234 5.524221 4.716674 6.806850 6.683973 4.958761 5.876299 8.882612 8.006877 6.587078 8.164036 9.013328 8.250896 2.546671 3.087038 0.000000 4.725259 5.729004 3.962511 5.336625 5.447719 6.505408 7.894303 6.642096 5.316734 6.948494 5.485619 7.804818 6.514959 7.918177 3.472051 2.162028 1.107726 2.182526 6.720077 8.917570 6.947237 5.665562 4.382620 7.312008 7.224067 4.585784 5.933861 8.669754 8.074184 5.782611 7.509015 8.773372 8.261565 2.413559 2.533448 1.783546 0.000000 4.505610 5.387295 4.039287 5.131162 5.123610 6.629497 7.428247 5.773279 5.605709 6.529082 4.556237 7.766665 6.184110 7.049968 3.562614 2.843352 2.203197 1.107242 7.176186 8.414596 5.772016 6.276906 4.912225 6.574453 7.114510 3.616558 4.609381 8.576663 8.292744 5.551300 7.152200 7.926463 7.107230 3.806898 2.596383 3.106566 2.561219 0.000000 3.922351 4.385819 2.771049 3.791667 4.981044 6.994565 7.381096 6.244681 5.729316 6.194079 4.780205 7.904361 6.837779 7.248605 2.895121 2.875017 2.192157 1.103830 7.647996 8.247903 6.441504 6.184124 5.248406 6.070292 6.614618 4.144329 4.610628 8.844874 8.273011 6.434612 7.892124 8.257716 7.166459 3.902012 3.176211 2.514614 3.102969 1.794460 0.000000 5.375780 6.008015 4.131471 5.354585 6.329358 7.987935 8.779537 7.393283 6.773464 7.690256 6.057886 9.103352 7.756420 8.585902 4.167255 3.539309 2.192394 1.104940 8.470735 9.724187 7.490060 7.233434 6.055196 7.696067 8.098286 5.206397 6.057525 9.997728 9.482340 7.132468 8.769361 9.523992 8.612594 4.350626 3.798230 2.528343 2.511134 1.786712 1.782843 0.000000 C14H22N4 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 0 224.1765999999999 AuxInfo=1/0/N:18,17,16,12,13,14,9,10,11,6,7,8,15,5,3,4,2,1/E:(4,5,6)(7,8,9)(10,11,12)/CRV:13.3,15.2,16.2,17.2/rA:40NN2N2N2CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s1s3;s15;s16;s17;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7962374 0.2924865 0.2548210 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= 11628 NPrTT= 58414 LenC2= 10779 LenP2D= 35741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.08D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 221 221 221 221 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -764.262013619872 -764.299123772105 -0.037110152233 -764.561089754636 -0.261965982531 -764.503152859997 0.057936894639 -764.626046126993 -0.122893266996 -764.630782612604 -0.004736485610 -764.631173136907 -0.000390524303 -764.631316511992 -0.000143375084 -764.631319952203 -0.000003440211 -764.631068296120 0.000251656083 -764.631069214993 -0.000000918873 -764.631068931713 0.000000283280 -764.631069652890 -0.000000721177 -764.631069679883 -0.000000026993 -764.631069682232 -0.000000002349 -764.631069682543 -0.000000000311 -764.631069682653 -0.000000000110 -764.631069682662 -0.000000000008 -764.631069683 18 7.607927782816e+02 -4.626767396002e+03 1.675979365580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239442. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.07D+02 6.15D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.56D+02 3.12D+00. 120 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 4.85D-01 7.66D-02. 120 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.67D-04 1.06D-03. 64 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.80D-08 1.50D-05. 5 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.68D-12 8.27D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 7.53D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 551 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.377 -0.986 160.357 1.554 4.095 133.983 311.565 -6.723 296.875 7.398 15.479 229.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3503.100S 2018-04-27T17:06:18.000+02:00 -14.08689 -14.05694 -14.04433 -14.01650 -9.97925 -9.97157 -9.92614 -9.91433 -9.91387 -9.91033 -9.90993 -9.90895 -9.90158 -9.89945 -9.89933 -9.89800 -9.89782 -9.87983 -1.02932 -0.86406 -0.81258 -0.79908 -0.72256 -0.71141 -0.71015 -0.70698 -0.64263 -0.61798 -0.61715 -0.59239 -0.57850 -0.53967 -0.53909 -0.53140 -0.51820 -0.48520 -0.45636 -0.43695 -0.42066 -0.41908 -0.41593 -0.41390 -0.39948 -0.38363 -0.37671 -0.37458 -0.37419 -0.37254 -0.36207 -0.35712 -0.35216 -0.31385 -0.31270 -0.31103 -0.30665 -0.30033 -0.29885 -0.29799 -0.29385 -0.29046 -0.27756 -0.26852 -0.25727 -0.25237 -0.24743 -0.23477 -0.22098 -0.05429 -0.02099 0.04458 0.06898 0.07810 0.08722 0.08860 0.09455 0.09780 0.10288 0.10577 0.10602 0.11000 0.11462 0.11753 0.12407 0.13493 0.14159 0.15124 0.15487 0.15942 0.16211 0.16876 0.17298 0.17620 0.17857 0.18397 0.18534 0.18988 0.19099 0.19517 0.19983 0.20596 0.20777 0.21386 0.21639 0.22019 0.22384 0.22856 0.24012 0.24980 0.25638 0.26219 0.26693 0.27309 0.27841 0.29098 0.29232 0.29445 0.29818 0.32178 0.32442 0.33820 0.34181 0.35041 0.35296 0.36640 0.37268 0.38119 0.39787 0.40096 0.41008 0.41163 0.41877 0.43652 0.44379 0.44919 0.45192 0.45840 0.46254 0.46648 0.47992 0.48832 0.48986 0.49809 0.50046 0.50305 0.51335 0.51833 0.53355 0.54460 0.55652 0.58234 0.59273 0.61607 0.63311 0.66379 0.68016 0.69943 0.71091 0.71229 0.73001 0.74725 0.79086 0.80179 0.80585 0.83361 0.84126 0.87693 0.89310 0.90765 0.92916 0.93583 0.94517 0.95676 0.98052 1.00002 1.01120 1.03182 1.04028 1.05030 1.06403 1.08092 1.08990 1.09625 1.11603 1.12454 1.14830 1.16112 1.16589 1.18092 1.19183 1.20771 1.21079 1.22723 1.24602 1.25955 1.26974 1.28672 1.35635 1.35973 1.38073 1.39334 1.41508 1.44330 1.47320 1.47891 1.50799 1.58464 22.41355 22.46462 22.55840 22.58157 22.58680 22.59718 22.62852 22.65616 22.66158 22.66620 22.66839 22.68028 22.68609 22.69866 31.33914 31.47644 31.52212 31.54836 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 N N N N 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 -0.352639 -0.018879 -0.165908 -0.116277 0.412068 -0.089649 -0.096722 -0.087530 -0.536079 -0.550151 -0.511386 -0.456942 -0.452744 -0.459287 0.231759 -0.419784 -0.365478 -0.693486 0.205780 0.210039 0.207133 0.223954 0.229630 0.241393 0.228811 0.200935 0.227804 0.202056 0.201577 0.193198 0.204672 0.202153 0.202660 0.236890 0.214404 0.236902 0.194232 0.193939 0.252435 0.218514 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 N N N N C C C C C C C C C C C C C C -0.352639 -0.018879 -0.165908 -0.116277 0.412068 0.116131 0.113316 0.119603 -0.082495 -0.079947 -0.082647 -0.053309 -0.054873 -0.054474 0.231759 0.031510 0.065656 -0.028597 0.00000 1.80552590e+00 -2.11465064e+00 -2.81630851e-01 1.94376814e+02 -9.85873377e-01 1.60356602e+02 1.55449955e+00 4.09515177e+00 1.33982686e+02 -34.7958 -10.9654 -3.4960 -0.0005 -0.0003 -0.0001 17.3067 47.6442 98.6648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.2042 46.2591 98.6277 104.0528 113.7479 175.4887 216.7429 231.8607 269.9340 278.6005 286.2119 292.6999 331.8569 378.4956 388.1196 399.0343 402.3380 416.6141 439.7736 451.6862 519.5988 633.4232 636.7651 646.2749 671.9162 677.9164 688.3542 760.4898 797.9489 802.6157 810.7265 832.4730 867.0252 869.4239 874.0689 874.9050 895.8055 915.4463 933.7692 941.0822 958.6661 972.4456 975.6665 987.4671 1011.7611 1020.4187 1045.8330 1047.5504 1051.4241 1059.5612 1082.7210 1093.5353 1103.9402 1105.4913 1106.4290 1111.3198 1116.6204 1153.3627 1170.8152 1189.3428 1192.1854 1228.4596 1259.9038 1268.7228 1271.2882 1285.6812 1287.8565 1290.1745 1299.0396 1306.6653 1313.7486 1320.9526 1327.0321 1342.7847 1344.1787 1347.4602 1350.9895 1356.0254 1362.1781 1366.6068 1391.5836 1448.7545 1449.6900 1452.7987 1459.6535 1462.7300 1463.9138 1467.2306 1470.3683 1475.7967 1484.6190 1489.4503 2968.0113 2970.8743 2971.7729 2975.4732 2977.0468 2981.5260 2986.5546 2998.7821 2999.7037 3002.8424 3007.4762 3017.7584 3026.1364 3028.2589 3033.2314 3035.6301 3043.5395 3054.1872 3056.7648 3069.7792 3076.9317 3091.4850 3.5865 3.1769 3.7924 4.6888 2.4207 1.8892 2.1275 3.8280 1.8253 5.1004 2.2819 2.2784 2.3032 2.6660 3.5895 3.5866 3.2789 1.7642 2.0372 1.6827 4.4691 3.8704 3.8501 3.1470 10.2517 4.4516 4.2379 4.1799 1.4700 2.7793 2.7065 3.5269 2.2269 1.5880 1.6369 1.5835 1.7422 3.3362 5.0309 2.0789 2.6220 2.2059 2.1949 3.0079 7.6595 6.0851 1.8433 1.8914 1.7310 1.6218 2.0318 2.2800 1.3404 1.5527 1.3106 1.0686 1.0367 5.0735 4.8686 1.1842 1.2222 1.3098 1.5226 1.6806 1.8023 1.8584 1.8001 1.8241 2.0559 1.9169 1.5536 1.6214 1.3201 1.4908 1.4455 1.4069 1.5095 1.6718 1.6148 1.5544 1.2342 1.5184 1.2676 1.2041 1.1628 1.0899 1.0902 1.0998 1.4945 1.0542 1.0918 1.0522 1.0625 1.0616 1.0617 1.0615 1.0380 1.0612 1.0637 1.0633 1.0736 1.0819 1.0772 1.0786 1.1022 1.1031 1.0978 1.1020 1.1026 1.1012 1.0972 1.1020 1.0987 1.1005 0.0002 0.0040 0.0217 0.0299 0.0185 0.0343 0.0589 0.1212 0.0784 0.2332 0.1101 0.1150 0.1494 0.2250 0.3186 0.3365 0.3127 0.1804 0.2321 0.2023 0.7109 0.9149 0.9198 0.7744 2.7269 1.2054 1.1831 1.4243 0.5515 1.0549 1.0481 1.4401 0.9863 0.7072 0.7368 0.7142 0.8237 1.6473 2.5845 1.0848 1.4197 1.2290 1.2310 1.7281 4.6196 3.7332 1.1879 1.2229 1.1274 1.0727 1.4034 1.6064 0.9624 1.1180 0.9453 0.7776 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