Gaussian 09 GINC-KIMIK2032 CBGUSER 000092544 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.23139999999984 0 1 AuxInfo=1/0/N:9,10,3,5,22,2,7,20,21,4,8,18,19,12,13,15,16,6,11,17,14,1/E:(1,2)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:51NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s6;s8;s11;s11;s1;s12s14;s13s14;s1;s17;s17;s18;s19;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9015.inp" -scrdir="/scratch/" chk=000092544.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092544 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 14 17 46 3 4 23 24 5 25 26 6 27 28 7 29 30 9 10 31 8 32 33 11 34 35 36 37 38 39 40 41 12 13 15 42 16 43 15 16 44 45 18 19 20 47 21 48 22 49 22 50 51 1.4106 1.4082 1.0162 1.5306 1.5317 1.0949 1.0952 1.5298 1.0968 1.0967 1.54 1.0976 1.0972 1.5297 1.0968 1.0968 1.5307 1.5292 1.0971 1.5302 1.0974 1.0975 1.5074 1.0978 1.0976 1.0957 1.0951 1.0944 1.0949 1.0944 1.0957 1.3868 1.387 1.3949 1.0863 1.3949 1.0863 1.3949 1.3948 1.0865 1.0871 1.3959 1.3958 1.3949 1.0871 1.3948 1.0865 1.3948 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 17 3 3 3 4 4 23 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 7 7 29 4 4 4 9 9 10 5 5 5 8 8 32 7 7 7 11 11 34 6 6 6 36 36 37 6 6 6 39 39 40 8 8 12 11 11 15 11 11 16 1 1 15 12 12 14 13 13 14 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 46 46 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 9 10 31 10 31 31 8 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 12 13 13 15 42 42 16 43 43 15 16 16 14 44 44 14 45 45 18 19 19 20 47 47 21 48 48 22 49 49 22 50 50 21 51 51 132.6262 113.6482 113.7256 111.2054 108.2635 108.7949 110.6445 110.3316 107.4917 111.3203 109.5165 109.6268 109.61 109.5041 107.1704 113.4995 109.0185 109.613 108.4968 109.5185 106.4458 111.3404 109.6568 109.4784 109.4677 109.6329 107.1711 109.7983 112.4959 107.7993 109.6952 108.4313 108.5142 111.2409 109.6028 109.4291 109.9253 109.8201 106.7152 111.6909 110.1244 110.0935 109.4423 109.6013 105.7118 110.0997 111.0717 112.4398 107.4764 107.1818 108.3695 110.8643 112.4653 110.1231 108.4517 107.6195 107.1272 119.4236 119.4283 121.1481 119.4274 121.1147 119.4577 119.4219 121.1213 119.4566 120.0096 119.9921 119.9982 120.0013 118.39 121.5952 120.0031 119.3166 120.6803 120.0671 120.0851 119.8477 120.0813 120.6299 119.2887 120.074 121.554 118.358 119.9934 120.0097 119.9969 120.0031 120.0237 119.9725 120.0004 120.0022 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 46 46 14 14 46 46 4 4 4 23 23 23 24 24 24 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 10 10 10 31 31 31 4 4 4 9 9 9 31 31 31 5 5 5 32 32 32 33 33 33 7 7 34 34 35 35 8 8 13 13 8 8 12 12 11 11 42 42 11 11 43 43 1 1 16 16 1 1 15 15 1 1 19 19 1 1 18 18 17 17 47 47 17 17 48 48 18 18 49 49 19 19 50 50 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 14 14 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 15 16 15 16 18 19 18 19 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 9 10 31 9 10 31 9 10 31 8 32 33 8 32 33 8 32 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 11 34 35 11 34 35 11 34 35 12 13 12 13 12 13 15 42 15 42 16 43 16 43 14 44 14 44 14 45 14 45 12 44 12 44 13 45 13 45 20 47 20 47 21 48 21 48 22 49 22 49 22 50 22 50 21 51 21 51 20 51 20 51 30.0503 -149.9115 -150.002 30.0362 -150.0506 29.9043 30.0018 -150.0433 -178.6986 59.9309 -57.387 59.5472 -61.8233 -179.1412 -56.9818 -178.3523 64.3298 -177.0545 -56.0043 60.1458 -56.6971 64.3531 -179.4968 62.1281 -176.8218 -60.6716 -178.6624 -57.3631 59.951 -57.3465 63.9528 -178.7332 59.9545 -178.7463 -61.4322 -65.178 57.2861 176.8852 173.4792 -64.0567 55.5425 57.6738 -179.8621 -60.263 -178.648 59.5787 -57.1243 59.9424 -61.8308 -178.5338 -57.3514 -179.1247 64.1723 -171.7517 -52.8241 68.8117 64.1383 -176.934 -55.2982 -54.208 64.7196 -173.6446 52.1159 -69.4943 171.1055 174.6381 53.0279 -66.3723 -67.0669 171.3228 51.9227 178.5344 56.7134 -59.4637 -59.88 178.2989 62.1218 57.239 -64.5821 179.2409 -90.0112 90.0019 32.2023 -147.7847 147.7042 -32.2827 -179.9903 -0.1654 -0.0036 179.8214 179.9939 -0.1482 0.0072 179.8651 0.0018 178.6852 -179.8261 -1.1426 -0.009 179.9017 -179.8693 0.0414 -179.9654 1.3943 -0.0036 -178.6439 179.9691 0.0596 0.0073 -179.9022 179.9552 0.0195 0.0002 -179.9355 -179.9544 1.4297 0.0005 -178.6153 0.0066 179.9944 179.9431 -0.069 -0.008 -179.6904 178.6517 -1.0307 -0.0141 179.9186 179.9981 -0.0692 0.0148 -179.9179 179.6973 -0.2354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 306 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= 18145 NPrTT= 90649 LenC2= 13062 LenP2D= 40074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.13D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00338 0.00354 0.00361 0.00364 0.00371 0.00374 0.00519 0.00640 0.01000 0.01563 0.01578 0.01596 0.01987 0.02081 0.02122 0.02151 0.02154 0.02155 0.02156 0.02157 0.02157 0.02158 0.02175 0.02177 0.02199 0.02210 0.02228 0.02259 0.02640 0.03294 0.03463 0.03486 0.03497 0.03564 0.03831 0.04211 0.04712 0.04767 0.04808 0.04816 0.04823 0.04830 0.05108 0.05470 0.05481 0.05493 0.05525 0.05532 0.08313 0.08362 0.08457 0.08464 0.08939 0.09253 0.12187 0.12243 0.12295 0.12330 0.12580 0.12955 0.15316 0.15876 0.15959 0.15986 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16031 0.16036 0.16041 0.16110 0.17382 0.17821 0.21064 0.21825 0.21907 0.21919 0.21955 0.21994 0.22008 0.22122 0.22423 0.22928 0.23441 0.23516 0.24112 0.24971 0.25185 0.28907 0.29127 0.29384 0.29422 0.29443 0.29484 0.29649 0.31116 0.31336 0.32213 0.33831 0.33927 0.33954 0.33964 0.33978 0.33994 0.34027 0.34041 0.34044 0.34047 0.34067 0.34161 0.34215 0.34245 0.34252 0.34260 0.34325 0.34423 0.34529 0.35132 0.35152 0.35189 0.35217 0.35244 0.35266 0.35278 0.35315 0.35827 0.42144 0.42211 0.42336 0.43101 0.43995 0.44849 0.45289 0.45516 0.46182 0.46432 0.46486 0.46696 0.47387 0.48056 0.49516 RFO step: Lambda=-6.11274557D-08. 1 2 0.00117102 0.00000063 0.00000033 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.67595 2.66948 1.93009 2.92225 2.92341 2.09531 2.09502 2.92013 2.09807 2.09816 2.94133 2.09871 2.09881 2.91925 2.09861 2.09858 2.92596 2.92623 2.10019 2.93806 2.09550 2.09560 2.87344 2.09458 2.09453 2.09040 2.09086 2.09002 2.09120 2.08997 2.09031 2.68036 2.68114 2.66438 2.07408 2.66165 2.07352 2.68837 2.68993 2.06651 2.07437 2.69358 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1.97252 1.89207 1.89352 1.92009 1.92062 1.86138 1.93518 1.94096 1.94217 1.88403 1.87615 1.88270 1.94127 1.94236 1.93561 1.88252 1.88337 1.87601 2.11756 2.11758 2.04768 2.12974 2.07979 2.07345 2.12004 2.08304 2.08009 2.15091 2.06597 2.06491 2.09677 2.08976 2.09576 2.10705 2.09250 2.08363 2.06306 2.14853 2.07061 2.10644 2.08374 2.09297 2.09580 2.09641 2.09024 2.10443 2.08317 2.09554 2.11446 2.07650 2.09212 2.07449 2.10401 2.10467 0.43962 -2.75979 -2.70165 0.38212 -2.79487 0.39495 0.34640 -2.74697 -3.13443 1.01622 -1.00390 1.01702 -1.11551 -3.13563 -1.00333 -3.13586 1.12720 -3.13553 -0.99822 1.01041 -1.01391 1.12340 3.13203 1.02747 -3.11840 -1.10977 3.13739 -1.01407 1.00687 -1.01387 1.11785 3.13880 1.00725 3.13898 -1.12326 -1.10101 1.09450 3.13819 3.04438 -1.04330 1.00039 1.03641 -3.05127 -1.00758 -3.13878 1.01722 -1.01370 1.01275 -1.11444 3.13782 -1.00814 -3.13533 1.11694 -3.03511 -0.93868 1.16078 1.03990 3.13634 -1.04739 -1.00156 1.09487 -3.08886 0.92373 -1.17583 3.01982 3.13206 1.03250 -1.05503 -1.10959 3.07404 0.98651 3.13185 0.99859 -1.01636 -1.01792 3.13200 1.11705 1.00008 -1.13318 3.13505 -1.55040 1.56141 0.56710 -2.60428 2.61305 -0.55833 3.10929 -0.05398 -0.00366 3.11625 -3.09715 0.03885 0.01580 -3.13138 -0.01147 3.08440 -3.13146 -0.03558 -0.01289 3.12595 3.13428 -0.01006 3.09823 0.00251 0.01443 -3.08129 -3.08921 0.05512 -0.00255 -3.14141 -3.09914 0.05199 -0.00357 -3.13563 3.10647 0.00612 0.01330 -3.08705 -0.01063 3.14108 3.12138 -0.01010 -0.00909 -3.13525 3.09140 -0.03476 0.01489 -3.13254 -3.13689 -0.00113 -0.00506 -3.14082 3.12096 -0.01479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.004981 0.001171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.052907e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 14 17 46 3 4 23 24 5 25 26 6 27 28 7 29 30 9 10 31 8 32 33 11 34 35 36 37 38 39 40 41 12 13 15 42 16 43 15 16 44 45 18 19 20 47 21 48 22 49 22 50 51 1.416 1.4126 1.0214 1.5464 1.547 1.1088 1.1086 1.5453 1.1102 1.1103 1.5565 1.1106 1.1106 1.5448 1.1105 1.1105 1.5484 1.5485 1.1114 1.5548 1.1089 1.1089 1.5206 1.1084 1.1084 1.1062 1.1064 1.106 1.1066 1.106 1.1061 1.4184 1.4188 1.4099 1.0976 1.4085 1.0973 1.4226 1.4234 1.0935 1.0977 1.4254 1.4241 1.4089 1.0977 1.4108 1.0933 1.4151 1.096 1.4143 1.0962 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 14 14 17 3 3 3 4 4 23 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 7 7 29 4 4 4 9 9 10 5 5 5 8 8 32 7 7 7 11 11 34 6 6 6 36 36 37 6 6 6 39 39 40 8 8 12 11 11 15 11 11 16 1 1 15 12 12 14 13 13 14 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 46 46 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 9 10 31 10 31 31 8 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 12 13 13 15 42 42 16 43 43 15 16 16 14 44 44 14 45 45 18 19 19 20 47 47 21 48 48 22 49 49 22 50 50 21 51 51 129.5005 115.2215 115.278 112.4455 108.9306 108.8583 109.954 109.96 106.5067 113.3146 109.2754 109.2316 109.3375 109.2692 106.1631 116.0901 108.5445 108.5163 108.4912 108.5062 106.2617 113.2828 109.2992 109.2751 109.3033 109.2624 106.1714 112.2898 112.2689 106.3342 110.9265 107.3326 107.3286 112.8292 109.7338 109.7027 109.0977 109.0153 106.2447 113.0171 108.4039 108.4868 110.0155 110.0524 106.6453 110.8734 111.2126 111.2847 107.9462 107.4911 107.8702 111.2254 111.2908 110.9032 107.8617 107.9104 107.4838 121.3249 121.3275 117.327 122.0232 119.1616 118.8039 121.4668 119.3523 119.1801 123.2304 118.3777 118.3121 120.1361 119.7315 120.0805 120.7253 119.8913 119.3832 118.2129 123.0917 118.6395 120.6896 119.3906 119.9177 120.0801 120.1189 119.759 120.5733 119.3568 120.0674 121.1483 118.9792 119.8667 118.8615 120.5542 120.5834 -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 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 17 17 46 46 14 14 46 46 4 4 4 23 23 23 24 24 24 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 10 10 10 31 31 31 4 4 4 9 9 9 31 31 31 5 5 5 32 32 32 33 33 33 7 7 34 34 35 35 8 8 13 13 8 8 12 12 11 11 42 42 11 11 43 43 1 1 16 16 1 1 15 15 1 1 19 19 1 1 18 18 17 17 47 47 17 17 48 48 18 18 49 49 19 19 50 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 14 14 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 15 16 15 16 18 19 18 19 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 9 10 31 9 10 31 9 10 31 8 32 33 8 32 33 8 32 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 11 34 35 11 34 35 11 34 35 12 13 12 13 12 13 15 42 15 42 16 43 16 43 14 44 14 44 14 45 14 45 12 44 12 44 13 45 13 45 20 47 20 47 21 48 21 48 22 49 22 49 22 50 22 50 21 51 21 51 20 51 20 25.1607 -158.1471 -154.7849 21.9073 -160.0739 22.6847 19.8717 -157.3697 -179.5972 58.2144 -57.5285 58.2599 -63.9286 -179.6714 -57.4974 -179.6858 64.5713 -179.663 -57.2002 57.8768 -58.1015 64.3612 179.4382 58.8636 -178.6737 -63.5967 179.734 -58.126 57.6643 -58.1121 64.0278 179.8181 57.6864 179.8263 -64.3834 -63.0678 62.7342 179.8251 174.4414 -59.7566 57.3343 59.3978 -174.8002 -57.7093 -179.842 58.278 -58.09 58.0203 -63.8597 179.7723 -57.7652 -179.6452 63.9869 -173.8956 -53.7805 66.5155 59.5754 179.6905 -60.0136 -57.3863 62.7288 -176.9752 52.9574 -67.3405 173.0559 179.498 59.2001 -60.4035 -63.5378 176.1642 56.5606 179.4397 57.2125 -58.2269 -58.3222 179.4506 64.0111 57.3004 -64.9268 179.6337 -88.8976 89.4068 32.423 -149.2726 149.6487 -32.0469 178.1586 -3.0815 -0.2111 178.5489 -177.4641 2.218 0.9055 -179.4124 -0.6547 176.7271 -179.4189 -2.0371 -0.7393 179.1089 179.578 -0.5738 177.5179 0.1453 0.8236 -176.5489 -177.0014 3.1496 -0.1441 -179.9931 -177.5691 2.9742 -0.2024 -179.6591 177.9903 0.355 0.7601 -176.8752 -0.6093 179.9678 178.8445 -0.5784 -0.5217 -179.6393 177.1221 -1.9955 0.8506 -179.4852 -179.7306 -0.0664 -0.2871 -179.9513 178.8227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:9,10,3,5,22,2,7,20,21,4,8,18,19,12,13,15,16,6,11,17,14,1/E:(1,2)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:51NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s6;s8;s11;s11;s1;s12s14;s13s14;s1;s17;s17;s18;s19;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8054793 0.0596791 0.0571932 -9.89541 -9.89450 -9.89314 -9.89234 -9.89139 -9.89126 -9.89032 -9.88934 -9.88844 -9.88213 -9.87953 -9.87714 -9.87578 -9.87473 -9.87396 -9.86956 -9.86829 -0.86521 -0.78553 -0.76654 -0.73822 -0.72322 -0.69963 -0.67851 -0.67649 -0.67235 -0.65061 -0.61797 -0.60782 -0.57881 -0.56317 -0.55051 -0.54288 -0.52868 -0.51407 -0.51328 -0.48329 -0.47938 -0.47200 -0.43552 -0.42741 -0.41322 -0.41134 -0.40660 -0.39807 -0.39240 -0.38431 -0.38215 -0.37811 -0.37392 -0.37226 -0.36106 -0.35961 -0.34725 -0.34269 -0.33605 -0.32435 -0.31968 -0.31711 -0.31068 -0.30580 -0.30447 -0.29997 -0.29467 -0.28873 -0.28078 -0.27873 -0.27332 -0.26912 -0.26834 -0.26476 -0.24645 -0.22449 -0.22180 -0.21915 -0.15982 -0.03396 -0.03057 -0.02659 0.00146 0.07082 0.08663 0.08939 0.09163 0.10151 0.10225 0.10659 0.11208 0.11331 0.12073 0.12454 0.13287 0.13975 0.14192 0.14280 0.14637 0.14970 0.15376 0.15607 0.15979 0.16355 0.16637 0.17030 0.17160 0.17337 0.17635 0.18008 0.18404 0.19266 0.19842 0.20459 0.20656 0.20875 0.21231 0.22066 0.22225 0.22515 0.23106 0.23283 0.23669 0.24248 0.24738 0.24904 0.25591 0.26448 0.27141 0.27355 0.27809 0.28472 0.29191 0.29907 0.30136 0.30404 0.30584 0.30930 0.31315 0.31836 0.32439 0.33007 0.33405 0.33558 0.34204 0.34784 0.35425 0.35752 0.36242 0.36536 0.37363 0.37519 0.37791 0.38240 0.38660 0.39112 0.40134 0.40313 0.40397 0.41103 0.41437 0.42140 0.42485 0.42629 0.42914 0.43668 0.44534 0.44861 0.45006 0.45890 0.46677 0.46959 0.47792 0.48292 0.48515 0.49967 0.50810 0.51783 0.52238 0.53060 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.3830 -0.6454 0.3953 0.8482 -128.0194 -128.5585 -136.3850 -4.2266 0.7425 -5.3106 2.9682 2.4291 -5.3974 -4.2266 0.7425 -5.3106 216.0409 3.0896 0.6100 72.8967 -23.6879 6.5132 23.7226 -10.0680 13.5441 -17.3432 -22501.0760 -1474.8781 -538.7848 -139.1146 -155.0336 106.7650 -18.6050 -19.8195 2.3454 -3961.5907 -4158.5154 -354.2569 -42.9010 26.1765 -17.7973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:9,10,3,5,22,2,7,20,21,4,8,18,19,12,13,15,16,6,11,17,14,1/E:(1,2)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:51NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s6;s8;s11;s11;s1;s12s14;s13s14;s1;s17;s17;s18;s19;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8152529 0.0565620 0.0544000 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= 253 254 254 254 254 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90649 LenC2= 12830 LenP2D= 39347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.74D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -870.652754347242 -870.818883285869 -0.166128938627 -871.124158745870 -0.305275460001 -871.108388933702 0.015769812169 -871.166474015776 -0.058085082074 -871.167457037690 -0.000983021914 -871.167490009931 -0.000032972241 -871.167528378161 -0.000038368230 -871.167601191128 -0.000072812967 -871.167600943992 0.000000247136 -871.167601595720 -0.000000651728 -871.167601650003 -0.000000054283 -871.167601668895 -0.000000018892 -871.167601669424 -0.000000000528 -871.167601669499 -0.000000000075 -871.167601669483 0.000000000016 -871.167601669 16 8.676671941789e+02 -5.153128401971e+03 1.848598110036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50668834e-01 -2.53902107e-01 1.55516699e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 7 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 1 1 1 1 1 1 0.010713493 -0.019399547 0.009972585 0.005512080 0.008162003 0.005829153 -0.003986492 -0.006445758 -0.006209425 -0.005663796 -0.006306770 0.002073141 0.003774647 0.007319379 0.006931279 0.006452322 -0.001632816 -0.007734772 -0.005769513 -0.004361229 -0.005381762 0.005475039 -0.001533783 -0.000208555 -0.008017163 0.005198584 -0.001623581 -0.004715245 0.000646248 0.005220026 -0.034447840 -0.007715253 -0.010064704 0.012296887 0.008007148 -0.003338296 0.010307399 -0.006098783 0.008907077 0.023044515 0.016746793 0.001739377 -0.004194278 0.012714873 -0.015478134 -0.002261041 -0.011580601 0.012353525 -0.025628396 -0.010443594 -0.004326464 0.013505479 -0.009796111 0.000145617 -0.009935102 0.017628375 0.000214164 0.007154305 -0.003139047 0.001310601 -0.003895403 0.005452163 -0.000087104 0.011748943 0.013266894 -0.002730943 -0.003537597 -0.006739045 0.001655942 -0.001344731 -0.000346260 -0.007566764 0.001262357 0.000207257 0.007850317 0.002838592 0.007463915 -0.001230727 0.002773184 -0.000604503 0.008087733 0.002243020 0.006708655 -0.002776562 -0.002953130 -0.007524762 0.001172644 -0.000996404 -0.000096126 -0.007934743 -0.004091959 0.005588947 0.004090628 0.001729944 -0.000746330 0.006712599 0.003236774 0.006054429 -0.001440319 -0.002869895 0.002715124 -0.006117825 -0.004125681 -0.005262646 0.003086936 -0.007278510 0.000093687 -0.002699887 0.002942546 0.006007133 -0.003373434 0.003400269 -0.004923671 -0.002802188 0.001822748 -0.003035733 0.007133423 0.003190870 -0.004200363 -0.003753098 -0.007194391 -0.000914006 -0.000099589 -0.003841896 0.001891279 -0.005136264 -0.004859882 -0.003929914 0.002206660 0.006693227 0.002358437 -0.000691208 0.004576923 -0.001774378 0.005404279 0.002666116 -0.005063437 0.002157629 0.000224139 -0.006935888 -0.001003555 -0.006027549 -0.002810274 0.000894510 0.006245767 -0.001821889 -0.000963705 -0.002601981 0.005995358 0.000631880 0.004406290 0.004955835 -0.001008113 0.034447840 0.007297868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.184141708954 -871.184168214139 -0.000026505185 -871.184168148734 0.000000065404 -871.184168245633 -0.000000096899 -871.184168252383 -0.000000006750 -871.184168254093 -0.000000001710 -871.184168254154 -0.000000000062 -871.184168254150 0.000000000005 -871.184168254 8 8.663267370486e+02 -5.098753082653e+03 1.822135042181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.023904 -9.948814 -9.946542 -9.903612 -9.902517 -9.902058 -9.901444 -9.901019 -9.899845 -9.898850 -9.898129 -9.897934 -9.895421 -9.895171 -9.891534 -9.886273 -9.884615 -9.883298 -9.881579 -9.881234 -9.874609 -9.874555 -0.867385 -0.775296 -0.758393 -0.730470 -0.716740 -0.694638 -0.674668 -0.672497 -0.667226 -0.647924 -0.616996 -0.605349 -0.578237 -0.562095 -0.550398 -0.538036 -0.528049 -0.513139 -0.510151 -0.478135 -0.477678 -0.473276 -0.437788 -0.423326 -0.414177 -0.407838 -0.401729 -0.395589 -0.389308 -0.381307 -0.379416 -0.375414 -0.372152 -0.367901 -0.358959 -0.357760 -0.346932 -0.343735 -0.334773 -0.321300 -0.321154 -0.319032 -0.312354 -0.306786 -0.303520 -0.298912 -0.293316 -0.288356 -0.281677 -0.281495 -0.272151 -0.270767 -0.266637 -0.263935 -0.252311 -0.222497 -0.220941 -0.218494 -0.161967 -0.037871 -0.034643 -0.032961 -0.003616 0.061031 0.083691 0.086077 0.089948 0.098090 0.098899 0.100727 0.105859 0.111010 0.111692 0.120971 0.128914 0.135148 0.138307 0.140802 0.141196 0.144257 0.149215 0.151073 0.154649 0.158005 0.162889 0.165601 0.167603 0.169572 0.171485 0.173654 0.178293 0.184940 0.191673 0.195794 0.201201 0.202127 0.203692 0.210240 0.214672 0.217595 0.222515 0.224308 0.229793 0.234050 0.242231 0.244010 0.250968 0.255759 0.266245 0.270535 0.272514 0.280281 0.288510 0.291822 0.294618 0.298156 0.302206 0.305109 0.310566 0.313313 0.317724 0.323641 0.332750 0.336495 0.337315 0.344254 0.347492 0.352583 0.355683 0.356524 0.364182 0.368770 0.371397 0.379217 0.381539 0.385225 0.391243 0.394243 0.397159 0.402078 0.406021 0.411869 0.416088 0.421904 0.425909 0.432502 0.436988 0.443655 0.448145 0.449185 0.457387 0.464547 0.472571 0.474311 0.477770 0.485421 0.492851 0.495337 0.509085 0.522054 0.531506 0.538095 0.540554 0.550988 0.560862 0.570906 0.585026 0.595171 0.606126 0.616177 0.628738 0.633553 0.637660 0.649785 0.668075 0.675933 0.694585 0.705894 0.719196 0.757602 0.771246 0.793103 0.837197 0.848956 0.868419 0.884367 0.900634 0.916767 0.921726 0.928724 0.948685 0.955116 0.955858 0.961984 0.974452 0.981735 0.988147 0.995106 1.001699 1.013026 1.021579 1.024564 1.032203 1.044213 1.050445 1.063496 1.076471 1.085833 1.091598 1.099814 1.111551 1.132619 1.134020 1.154873 1.166568 1.175858 1.178487 1.196086 1.210512 1.213137 1.232653 1.241288 1.265481 1.283836 1.306325 1.324903 1.330795 1.353671 1.383147 1.425273 1.483062 1.490348 1.523778 1.544120 22.297938 22.352002 22.493002 22.538820 22.544184 22.557620 22.562662 22.582809 22.605390 22.635639 22.637831 22.639652 22.661487 22.674460 22.678725 22.689562 22.694290 22.700666 22.722565 22.775873 22.793636 31.547449 22.045466 15.957465 15.957239 15.956250 15.956091 15.955381 15.955025 15.954533 15.954984 15.954753 15.954857 15.954501 15.956302 15.960328 15.956958 15.958081 15.958072 15.958037 15.958336 15.957805 15.957176 15.957474 1.852719 1.503842 1.528166 1.315049 1.379490 1.492591 1.565110 1.544962 1.605820 1.579390 1.527702 1.339273 1.474732 1.400415 1.518389 1.478660 1.455318 1.384574 1.175770 1.211987 1.302146 1.330184 1.250142 0.902228 1.317951 1.128397 0.937438 1.327327 1.085873 1.211756 1.215303 1.146062 1.180296 1.183954 1.107484 1.106002 1.170504 1.186318 1.041996 1.079286 1.120346 1.223087 1.359423 1.183899 1.162777 1.348304 1.254411 1.303385 1.217107 1.230488 1.084431 1.224381 1.104357 1.244715 1.402730 1.129487 1.138398 1.229825 1.522097 1.436052 1.371671 1.368117 1.629801 1.286830 1.066179 0.929173 1.110371 1.151971 1.476764 1.217380 1.136127 1.609648 0.997074 1.042497 1.103874 1.181939 1.189487 1.023025 1.169783 0.994406 1.219407 1.141910 1.131524 1.210172 1.367877 1.309537 1.288326 1.198604 1.265502 1.343915 1.038094 1.510315 1.246760 1.204783 1.210630 1.322298 1.265539 1.399007 1.015012 1.378453 1.401861 1.035897 1.248518 1.360859 1.178889 1.206737 1.453133 1.579561 1.368830 1.296561 1.220281 1.237009 1.424495 1.404066 1.302500 1.414550 1.327894 1.253284 1.196634 1.598848 1.493921 1.594927 1.488171 1.381299 1.410209 1.569052 1.902777 1.780098 1.577687 1.642861 1.794839 1.544420 1.497959 1.629449 1.673220 1.827753 1.526363 1.901458 1.945285 1.764500 1.823543 1.862634 1.826092 1.681550 2.118756 2.021743 2.031520 2.211274 2.117626 1.755712 2.105941 1.801539 2.187472 2.212445 2.013685 2.216467 1.885928 2.091894 2.022636 2.271234 2.348516 1.376406 1.856512 1.963547 1.515369 2.092113 2.215027 2.273895 2.269070 2.165274 2.735623 2.822678 2.613541 2.170364 2.163534 1.966994 2.002822 2.199913 2.529850 2.097600 2.416549 2.041033 2.898942 2.908700 3.062757 2.706918 2.817399 2.737346 2.938836 3.020713 2.841227 2.982595 3.163910 2.962489 2.916694 2.985075 2.848449 2.510315 2.993207 2.954490 3.032981 3.001260 2.972375 2.823079 2.995424 2.705918 2.584707 2.652333 2.953730 2.706401 2.674732 2.616153 2.576115 2.655240 2.562620 2.542379 2.592159 2.592074 2.664123 2.582916 2.668044 2.636544 2.694063 2.688642 2.736559 2.741616 2.768030 2.771950 2.757359 2.791055 2.935701 3.060665 3.644686 3.049327 57.409366 57.408685 57.417730 57.414461 57.408565 57.407611 57.410077 57.408354 57.411365 57.397437 57.396797 57.398689 57.397306 57.394864 57.386358 57.373244 57.380227 57.375457 57.398028 57.381013 57.383009 80.069962 8.663267370486D+02 PT3364.400S 2017-06-19T11:14:18.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15900 0.83124 0.80754 0.75662 0.97186 0.99655 1.18078 0.15609 0.20781 0.45954 1.17424 0.81419 0.72395 0.60923 0.87094 0.89900 0.91024 0.06571 0.15257 0.18931 1.17426 0.81417 0.72392 0.60953 0.87258 0.89550 0.90559 0.05919 0.15677 0.18771 1.17429 0.81417 0.72483 0.61765 0.86895 0.89258 0.90617 0.04917 0.17130 0.20136 1.17426 0.81419 0.72474 0.60377 0.87209 0.89708 0.90538 0.05893 0.15388 0.17895 1.17432 0.81416 0.72555 0.54132 0.87290 0.87969 0.86846 0.07461 0.05414 0.03039 1.17428 0.81417 0.72749 0.60161 0.86912 0.89532 0.90586 0.06859 0.15562 0.18793 1.17422 0.81412 0.72215 0.67916 0.87561 0.90545 0.91454 0.08804 0.19369 0.22134 1.17423 0.81431 0.72708 0.68041 0.91955 0.92097 0.87895 0.23318 0.24221 0.13955 1.17423 0.81431 0.72701 0.68276 0.91653 0.88577 0.91872 0.22801 0.15266 0.23313 1.17432 0.81391 0.75505 0.36283 0.91020 0.83701 0.87087 -0.15209 -0.01109 -0.10619 1.17434 0.81398 0.75082 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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 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 H H H H H H -0.516982 -0.403829 -0.376922 -0.392046 -0.366565 -0.030351 -0.385723 -0.576046 -0.715895 -0.716398 0.520393 -0.425790 -0.404852 0.450047 -0.394189 -0.455601 0.458396 -0.447933 -0.386808 -0.197295 -0.217967 -0.267360 0.204365 0.203852 0.192437 0.191915 0.192809 0.192703 0.191195 0.191029 0.196016 0.208395 0.208727 0.204699 0.204097 0.209910 0.211482 0.212702 0.211501 0.212411 0.210067 0.230506 0.230674 0.262397 0.222208 0.293773 0.222950 0.264878 0.222819 0.222272 0.226925 0.00000 -1.53506138e-01 -2.81884865e-01 2.06216327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3902 -0.7165 0.5241 0.9697 -127.5182 -129.0463 -137.0924 -4.6050 2.9756 -7.0575 3.7008 2.1727 -5.8735 -4.6050 2.9756 -7.0575 204.9920 0.9092 2.9118 69.7672 -22.6946 25.3985 18.9590 -11.0676 11.0048 -25.8618 -23679.6048 -1452.3251 -553.5951 -171.8428 45.2892 88.9615 -12.4705 -3.1721 24.8173 -4174.8378 -4391.9765 -353.0053 -91.1465 17.8504 -30.1082 0 -871.1841683 5.902E-9 1.827E-5 2.7514342,1.615336,-4.3667701,-3.4236858,2.212321,-5.2470859 C01 [X(C21H29N1)] -0.1535061 -0.2818849 0.2062163 @ 0.000064514 -0.000108623 0.000040772 -0.000022531 -0.000003221 -0.000006273 0.000022011 0.000010135 0.000009283 -0.000020180 0.000003148 0.000010087 -0.000014927 -0.000011044 -0.000003117 0.000036817 -0.000022586 0.000001053 0.000039976 -0.000018616 -0.000029167 -0.000060471 0.000027406 0.000016910 -0.000021397 0.000004972 -0.000015578 0.000003081 0.000019240 0.000002529 -0.000005830 -0.000034825 0.000011362 0.000026353 0.000012015 0.000018894 0.000019218 0.000011750 -0.000018667 -0.000023531 0.000047455 -0.000006101 -0.000032632 0.000007106 -0.000027852 0.000002581 -0.000010513 0.000008672 -0.000042963 0.000035574 -0.000016285 0.000019117 -0.000004495 0.000010131 0.000015920 0.000044185 -0.000008586 -0.000016388 0.000007015 0.000007259 -0.000006187 -0.000018756 -0.000000050 0.000011366 0.000003522 -0.000003013 -0.000008926 -0.000008128 0.000005453 -0.000003359 -0.000002047 -0.000014887 0.000001461 -0.000003066 0.000004697 -0.000002906 0.000007311 -0.000002185 -0.000004130 -0.000001896 0.000000754 -0.000005731 0.000016369 -0.000005610 -0.000003793 -0.000002196 0.000000487 0.000000019 0.000001030 -0.000008194 -0.000009378 0.000017581 0.000015151 -0.000001168 -0.000000902 0.000011304 -0.000003879 0.000010031 0.000003052 0.000005452 -0.000002889 -0.000011217 0.000010837 -0.000005876 0.000012768 0.000001801 0.000001674 -0.000000898 0.000007805 0.000008984 0.000001505 0.000012812 -0.000015007 -0.000005271 0.000004376 -0.000006549 0.000007638 0.000015140 -0.000015693 -0.000014063 -0.000006504 0.000007035 0.000004748 0.000001796 0.000003400 -0.000007825 -0.000009334 -0.000007844 0.000004041 0.000013086 0.000002796 0.000007221 -0.000000957 0.000003485 0.000007182 -0.000007545 0.000015891 -0.000011293 -0.000001461 -0.000005978 -0.000003018 -0.000010321 -0.000014854 -0.000004501 0.000009950 -0.000001522 0.000000387 -0.000008104 0.000002552 0.000002412 0.000009044 -0.000004531 -0.000002099 266.23139999999984 AuxInfo=1/0/N:9,10,3,5,22,2,7,20,21,4,8,18,19,12,13,15,16,6,11,17,14,1/E:(1,2)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:51NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s6;s8;s11;s11;s1;s12s14;s13s14;s1;s17;s17;s18;s19;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000092544 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H29N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:9,10,3,5,22,2,7,20,21,4,8,18,19,12,13,15,16,6,11,17,14,1/E:(1,2)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:51NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s6;s8;s11;s11;s1;s12s14;s13s14;s1;s17;s17;s18;s19;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26930.inp" -scrdir="/scratch/" chk=000092544-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 000092544 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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| 0.000122 0.000038 0.097008 0.024172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.270945e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.1071615935 278 644 278 81 81 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 C21H29N 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 0 266.23139999999984 AuxInfo=1/0/N:9,10,3,5,22,2,7,20,21,4,8,18,19,12,13,15,16,6,11,17,14,1/E:(1,2)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:51NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s6;s8;s11;s11;s1;s12s14;s13s14;s1;s17;s17;s18;s19;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8152530 0.0565620 0.0544000 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= 18145 NPrTT= 90649 LenC2= 12830 LenP2D= 39347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.74D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 252 252 252 252 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -870.707274631170 -870.851840456706 -0.144565825536 -871.126343465871 -0.274503009165 -871.089951385846 0.036392080026 -871.182509732427 -0.092558346582 -871.184005150987 -0.001495418559 -871.184128744346 -0.000123593359 -871.184185843934 -0.000057099588 -871.184152248081 0.000033595853 -871.184155003211 -0.000002755130 -871.184153846167 0.000001157044 -871.184156246073 -0.000002399905 -871.184156276241 -0.000000030168 -871.184156276772 -0.000000000531 -871.184156276792 -0.000000000020 -871.184156276849 -0.000000000058 -871.184156277 16 8.663267966806e+02 -5.098753150815e+03 1.822135036264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254308 IEndB= 254308 NGot= 402653184 MDV= 402493079 LenX= 402493079 LenY= 402415354 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= 402652392 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= 580000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 6.36D+02 1.58D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.36D+02 2.29D+00. 153 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 3.82D-01 4.77D-02. 152 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 9.80D-05 7.68D-04. 72 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.36D-08 1.12D-05. 4 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.76D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.21D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.34D-15 Solved reduced A of dimension 689 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.460 -37.323 219.997 14.645 18.369 158.817 556.775 -65.206 422.732 32.257 59.775 283.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5247.700S 2017-06-19T23:14:47.000+02:00 -14.02391 -9.94882 -9.94654 -9.90362 -9.90253 -9.90205 -9.90145 -9.90102 -9.89984 -9.89885 -9.89814 -9.89793 -9.89543 -9.89517 -9.89153 -9.88627 -9.88462 -9.88330 -9.88158 -9.88123 -9.87461 -9.87454 -0.86739 -0.77529 -0.75839 -0.73047 -0.71674 -0.69464 -0.67467 -0.67250 -0.66723 -0.64792 -0.61699 -0.60535 -0.57824 -0.56210 -0.55040 -0.53804 -0.52805 -0.51314 -0.51015 -0.47814 -0.47768 -0.47328 -0.43779 -0.42333 -0.41418 -0.40784 -0.40173 -0.39559 -0.38931 -0.38131 -0.37941 -0.37541 -0.37215 -0.36790 -0.35896 -0.35776 -0.34693 -0.34374 -0.33477 -0.32130 -0.32116 -0.31903 -0.31236 -0.30679 -0.30352 -0.29892 -0.29332 -0.28836 -0.28168 -0.28149 -0.27215 -0.27077 -0.26664 -0.26393 -0.25231 -0.22250 -0.22094 -0.21849 -0.16197 -0.03787 -0.03465 -0.03296 -0.00362 0.06102 0.08369 0.08608 0.08996 0.09809 0.09890 0.10071 0.10586 0.11101 0.11169 0.12097 0.12891 0.13514 0.13831 0.14080 0.14119 0.14425 0.14921 0.15107 0.15466 0.15800 0.16289 0.16560 0.16760 0.16957 0.17148 0.17365 0.17829 0.18494 0.19167 0.19579 0.20120 0.20213 0.20369 0.21024 0.21467 0.21760 0.22250 0.22430 0.22979 0.23405 0.24222 0.24401 0.25096 0.25576 0.26624 0.27054 0.27251 0.28022 0.28850 0.29181 0.29462 0.29815 0.30220 0.30510 0.31056 0.31331 0.31771 0.32364 0.33276 0.33648 0.33731 0.34426 0.34750 0.35258 0.35569 0.35653 0.36420 0.36878 0.37139 0.37922 0.38152 0.38523 0.39125 0.39424 0.39712 0.40208 0.40601 0.41190 0.41608 0.42193 0.42587 0.43250 0.43699 0.44367 0.44815 0.44919 0.45739 0.46454 0.47258 0.47432 0.47777 0.48543 0.49285 0.49534 0.50909 0.52206 0.53151 0.53809 0.54057 0.55098 0.56087 0.57092 0.58503 0.59517 0.60613 0.61618 0.62876 0.63355 0.63768 0.64977 0.66816 0.67592 0.69457 0.70589 0.71919 0.75763 0.77124 0.79310 0.83720 0.84894 0.86842 0.88437 0.90064 0.91676 0.92173 0.92873 0.94867 0.95512 0.95585 0.96196 0.97444 0.98175 0.98812 0.99510 1.00170 1.01303 1.02157 1.02457 1.03219 1.04422 1.05044 1.06350 1.07647 1.08584 1.09160 1.09981 1.11155 1.13259 1.13402 1.15487 1.16657 1.17585 1.17849 1.19608 1.21051 1.21313 1.23265 1.24128 1.26547 1.28383 1.30632 1.32489 1.33080 1.35367 1.38315 1.42527 1.48307 1.49036 1.52378 1.54412 22.29793 22.35201 22.49301 22.53882 22.54418 22.55762 22.56266 22.58282 22.60539 22.63564 22.63783 22.63965 22.66149 22.67445 22.67873 22.68956 22.69429 22.70067 22.72257 22.77587 22.79364 31.54745 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 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 H H H H H H -0.516990 -0.403816 -0.376936 -0.392075 -0.366583 -0.030199 -0.385754 -0.576067 -0.715870 -0.716436 0.520490 -0.425772 -0.404956 0.450021 -0.394231 -0.455532 0.458279 -0.447906 -0.386733 -0.197277 -0.218012 -0.267358 0.204373 0.203843 0.192437 0.191922 0.192819 0.192700 0.191207 0.191031 0.195987 0.208384 0.208760 0.204700 0.204100 0.209873 0.211476 0.212667 0.211515 0.212396 0.210052 0.230505 0.230695 0.262439 0.222167 0.293773 0.222956 0.264890 0.222821 0.222296 0.226928 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 N C C C C C C C C C C C C C C C C C C C C C -0.223216 0.004400 0.007424 -0.006556 0.015654 0.165788 0.031390 -0.167268 -0.081852 -0.082472 0.520490 -0.195267 -0.174261 0.450021 -0.131792 -0.233364 0.458279 -0.224950 -0.121844 0.025544 0.004283 -0.040431 0.00000 1.52738782e-01 -2.98721562e-01 -1.81834864e-01 3.76460213e+02 -3.73226147e+01 2.19997109e+02 1.46450139e+01 1.83687775e+01 1.58817123e+02 -9.9515 -0.0011 0.0008 0.0013 1.4523 2.8000 5.2211 13.2411 20.2194 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 -1.9281 12.7825 19.9174 40.9969 46.0227 53.8344 70.3544 75.0304 91.7654 102.3537 133.4649 138.1747 145.3407 190.4747 210.1992 223.3952 224.6426 242.0459 283.7945 293.7550 339.9779 350.0492 357.3406 369.3495 406.0767 412.5832 414.0893 428.5129 474.7715 505.2978 523.1847 553.3150 563.0009 612.2593 622.1915 645.6756 694.1466 718.5522 720.6332 734.4689 752.1847 771.5873 781.5967 789.2358 806.6664 821.1279 833.2137 846.1946 851.3949 871.3826 894.0494 914.0743 941.2979 942.6235 947.5020 958.2851 960.7033 968.5156 975.7691 981.8109 984.7433 1003.3485 1011.3077 1025.2800 1032.2348 1046.1164 1060.7001 1072.9011 1076.2742 1088.1590 1130.4268 1130.6254 1170.2688 1175.7565 1185.7979 1191.7674 1193.6605 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