Gaussian 09 GINC-KIMIK2027 CBGUSER 000185604 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:16,9,10,11,7,8,5,6,15,14,13,12,4,3,2,1/E:(2,3,4)(5,6)(7,8)/rA:50CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s3;s4;s12;s13;s14;s15;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9952.inp" -scrdir="/scratch/" chk=000185604.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185604 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 5 6 4 7 8 9 10 11 12 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 13 40 41 14 42 43 15 44 45 16 46 47 48 49 50 1.5956 1.5905 1.5488 1.5484 1.5521 1.5412 1.5514 1.5535 1.5426 1.5409 1.5342 1.109 1.1127 1.0981 1.0954 1.0941 1.0941 1.0973 1.0965 1.0957 1.0986 1.0933 1.0935 1.0975 1.0941 1.0935 1.094 1.0966 1.0994 1.0931 1.0951 1.0954 1.0989 1.0944 1.5359 1.1067 1.1072 1.5345 1.1068 1.1068 1.5353 1.1068 1.1069 1.5272 1.1076 1.1075 1.0959 1.0959 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 3 3 5 1 1 1 4 4 7 1 1 1 9 9 10 2 2 2 12 12 17 1 1 1 19 19 20 1 1 1 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 3 3 3 37 37 38 4 4 4 13 13 40 12 12 12 14 14 42 13 13 13 15 15 44 14 14 14 16 16 46 15 15 15 48 48 49 1 1 1 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 5 6 5 6 6 4 7 8 7 8 8 9 10 11 10 11 11 12 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 48 49 50 49 50 50 117.851 107.8569 107.7464 107.5042 107.8659 107.6242 111.4396 112.369 108.8959 108.8522 108.2173 106.8843 109.5534 113.2327 112.6987 106.3108 106.6878 107.9624 115.0194 108.9764 108.7816 109.1599 108.6161 105.8978 111.511 111.4661 111.6979 107.468 106.7621 107.6864 111.6974 111.5759 111.4416 106.759 107.5252 107.5903 111.0527 111.6663 112.0364 106.7455 107.2124 107.8614 111.8382 111.4236 111.3126 107.7702 107.236 107.0152 111.972 111.077 111.3624 107.0373 107.7325 107.4269 111.7533 112.1094 110.9974 107.9127 106.6241 107.166 111.4978 111.7 111.2039 107.5879 107.4514 107.1699 111.1742 110.1862 110.0564 109.598 109.7835 105.9067 111.4057 109.8596 109.9076 109.8759 109.8467 105.7927 111.5182 109.9392 109.946 109.7891 109.7808 105.7039 111.7356 109.8412 109.8471 109.7089 109.7086 105.8282 111.5917 111.5929 111.1944 107.3624 107.436 107.4364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 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 2 2 2 17 17 17 18 18 18 4 4 4 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 7 8 4 7 8 4 7 8 9 10 11 9 10 11 9 10 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 17 18 12 17 18 12 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 48 49 50 48 49 50 48 49 50 58.1427 -64.3373 177.4445 179.9875 57.5075 -60.7107 -64.0941 173.4259 55.2077 176.2513 -65.2721 57.6394 54.2261 172.7028 -64.3858 -61.5729 56.9038 179.8152 45.5253 -74.5858 164.8959 173.5683 53.4572 -67.061 -70.4732 169.4157 48.8974 -68.6495 171.9402 51.6455 163.1419 43.7316 -76.5631 47.4216 -71.9887 167.7166 172.3799 49.4579 -65.5596 -63.1399 173.938 58.9205 52.6755 -70.2466 174.736 -171.0014 69.9786 -51.1421 65.0682 -53.9518 -175.0725 -51.6024 -170.6224 68.2569 -70.7809 49.9123 169.2856 50.51 171.2031 -69.4235 167.6005 -71.7064 47.667 -66.5642 173.826 54.1307 170.7458 51.136 -68.5593 55.7105 -63.8993 176.4053 69.5607 -51.7406 -171.5521 -170.1006 68.5981 -51.2134 -55.9337 -177.235 62.9535 53.0388 -67.377 172.9415 -67.2347 172.3495 52.6679 178.8487 58.4329 -61.2487 174.0453 -64.2421 52.1868 -63.1308 58.5818 175.0107 51.8956 173.6082 -69.963 179.2258 57.2299 -58.7824 57.171 -64.8248 179.1629 -58.757 179.2471 63.2348 179.9584 57.942 -58.031 -58.0552 179.9284 63.9554 57.9312 -64.0851 179.9418 -179.9578 58.0489 -57.9608 -57.8549 -179.8482 64.1421 57.9362 -64.057 179.9333 -60.0494 60.0693 -179.9895 62.0199 -177.8614 -57.9201 177.874 -62.0074 57.9339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 300 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 50 50 50 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= 13530 NPrTT= 65418 LenC2= 12221 LenP2D= 38834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.32D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00226 0.00230 0.00231 0.00235 0.00249 0.00291 0.00298 0.00304 0.00309 0.00353 0.00406 0.00566 0.01226 0.02109 0.03270 0.03402 0.03421 0.03475 0.03637 0.03947 0.04204 0.04418 0.04668 0.04759 0.04768 0.04783 0.04792 0.04807 0.05062 0.05128 0.05142 0.05164 0.05200 0.05232 0.05244 0.05405 0.05468 0.05480 0.05501 0.05512 0.05555 0.05584 0.05589 0.05609 0.05694 0.06095 0.06301 0.07503 0.08094 0.08172 0.08409 0.08427 0.08451 0.09168 0.12049 0.12258 0.12277 0.12292 0.12726 0.14062 0.14101 0.14531 0.15173 0.15328 0.15648 0.15813 0.15859 0.15966 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16049 0.16135 0.16240 0.16430 0.16587 0.19545 0.21681 0.21895 0.21902 0.21963 0.22105 0.22825 0.25037 0.26959 0.27543 0.27603 0.27689 0.28008 0.28274 0.28499 0.28760 0.28917 0.28977 0.29051 0.29454 0.29635 0.31842 0.32502 0.32677 0.32730 0.32861 0.32869 0.32936 0.32939 0.32944 0.32957 0.32993 0.33129 0.33818 0.33914 0.33940 0.34027 0.34075 0.34111 0.34141 0.34155 0.34185 0.34196 0.34222 0.34238 0.34314 0.34326 0.34335 0.34346 0.34355 0.34381 0.34419 0.34490 0.34516 0.34659 0.37339 RFO step: Lambda=-8.01867388D-08. 1 2 0.00101149 0.00000087 0.00000060 0.00000011 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 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 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-0.00003 0.00004 0.00010 0.00008 0.00012 0.00018 0.00016 0.00016 0.00022 0.00021 0.00022 0.00012 0.00012 0.00020 0.00010 0.00010 0.00012 0.00002 0.00002 -0.00064 -0.00056 -0.00054 -0.00059 -0.00052 -0.00049 -0.00054 -0.00046 -0.00044 0.00026 0.00020 0.00021 0.00018 0.00011 0.00013 0.00018 0.00011 0.00012 -0.00029 -0.00029 -0.00026 -0.00023 -0.00024 -0.00020 -0.00025 -0.00025 -0.00022 -0.00006 -0.00007 -0.00007 -0.00005 -0.00007 -0.00006 -0.00007 -0.00008 -0.00008 3.08672 3.07448 2.95302 2.95195 2.96350 2.94885 2.95616 2.95982 2.95185 2.94372 2.92931 2.09537 2.09149 2.08675 2.08681 2.08577 2.08514 2.08710 2.08689 2.08886 2.07944 2.08606 2.08669 2.08756 2.08752 2.08545 2.09088 2.08846 2.07830 2.08665 2.09267 2.08836 2.08461 2.09261 2.92368 2.09307 2.09481 2.92027 2.09897 2.09871 2.92144 2.09826 2.09824 2.91801 2.09627 2.09639 2.09102 2.09110 2.08948 2.05365 1.88498 1.89219 1.88381 1.88159 1.85869 1.96021 1.96238 1.90858 1.90385 1.87475 1.84874 1.92016 1.98473 1.99380 1.83647 1.83773 1.87878 2.04647 1.90196 1.90371 1.87160 1.87150 1.86000 1.94317 1.96290 1.93294 1.87662 1.86372 1.88021 1.93422 1.93834 1.96444 1.86583 1.87995 1.87691 1.91626 1.97263 1.94652 1.87553 1.86311 1.88519 1.95740 1.96007 1.91431 1.88493 1.87575 1.86728 1.95950 1.89888 1.96882 1.87377 1.88695 1.87161 1.97715 1.95079 1.89992 1.88647 1.87469 1.87042 1.95537 1.96631 1.90269 1.89145 1.87237 1.87152 1.94936 1.92680 1.93122 1.89641 1.89731 1.86011 1.98023 1.90662 1.90759 1.90594 1.90618 1.85296 1.97754 1.90858 1.90814 1.90621 1.90578 1.85349 1.97297 1.90446 1.90485 1.91218 1.91159 1.85398 1.93696 1.93647 1.94721 1.87760 1.88139 1.88141 0.81561 -1.33968 2.89510 2.95201 0.79672 -1.25169 -1.32380 2.80409 0.75569 2.86775 -1.36071 0.80553 0.73076 2.78548 -1.33146 -1.27063 0.78409 2.95033 0.74625 -1.36123 2.81711 2.98364 0.87616 -1.22869 -1.28307 2.89263 0.78779 -1.21132 3.00065 0.89516 2.83113 0.75992 -1.34557 0.81316 -1.25805 2.91964 2.96973 0.84085 -1.18329 -1.12578 3.02853 1.00439 0.87053 -1.25834 3.00070 -3.08901 1.10045 -1.02757 1.00776 -1.08596 3.06920 -1.00536 -3.09909 1.05608 -1.25795 0.86860 2.94246 0.87368 3.00023 -1.20910 2.90656 -1.25008 0.82378 -1.21129 3.00047 0.92598 2.92737 0.85595 -1.21854 0.94495 -1.12648 3.08222 1.08372 -1.05253 -3.11519 -3.09695 1.04998 -1.01268 -1.14346 3.00347 0.94081 0.91827 -1.21994 2.98790 -1.19037 2.95461 0.87927 3.14018 1.00198 -1.07337 3.05776 -1.11339 0.94152 -1.08093 1.03110 3.08602 0.91103 3.02306 -1.20521 3.11915 0.98830 -1.03217 0.98953 -1.14131 3.12140 -1.02825 3.12409 1.10362 3.14119 1.01041 -1.01209 -1.01077 -3.14155 1.11913 1.00854 -1.12224 3.13844 3.13974 1.00740 -1.01158 -1.01134 3.13950 1.12052 1.00853 -1.12382 3.14039 -1.04820 1.03834 3.13651 1.07981 -3.11683 -1.01866 3.10689 -1.08975 1.00842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.004785 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.297755e-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 1 1 1 1 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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 5 6 4 7 8 9 10 11 12 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 13 40 41 14 42 43 15 44 45 16 46 47 48 49 50 1.6333 1.6269 1.5627 1.5621 1.5682 1.5605 1.5643 1.5663 1.5621 1.5578 1.5501 1.1088 1.1068 1.1042 1.1043 1.1037 1.1034 1.1044 1.1043 1.1054 1.1004 1.1039 1.1042 1.1047 1.1047 1.1036 1.1064 1.1052 1.0998 1.1042 1.1074 1.1051 1.1031 1.1073 1.5471 1.1076 1.1085 1.5453 1.1107 1.1106 1.5459 1.1104 1.1103 1.5441 1.1093 1.1094 1.1065 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 3 3 5 1 1 1 4 4 7 1 1 1 9 9 10 2 2 2 12 12 17 1 1 1 19 19 20 1 1 1 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 3 3 3 37 37 38 4 4 4 13 13 40 12 12 12 14 14 42 13 13 13 15 15 44 14 14 14 16 16 46 15 15 15 48 48 49 1 1 1 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 5 6 5 6 6 4 7 8 7 8 8 9 10 11 10 11 11 12 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 48 49 50 49 50 50 117.6633 108.0109 108.403 107.9383 107.8094 106.493 112.3088 112.4399 109.3535 109.0822 107.4088 105.9315 110.0235 113.7093 114.2354 105.2238 105.2908 107.6504 117.2493 108.9751 109.0719 107.2391 107.2299 106.572 111.3445 112.4561 110.7482 107.5232 106.7839 107.7288 110.8183 111.0687 112.5431 106.9077 107.7139 107.541 109.7944 113.0238 111.5228 107.4613 106.751 108.0134 112.1486 112.3066 109.6785 107.9983 107.4733 106.9898 112.2692 108.7905 112.8111 107.3604 108.1159 107.2357 113.2862 111.7663 108.8585 108.0835 107.4144 107.1682 112.0355 112.6632 109.0116 108.3729 107.2787 107.2308 111.6874 110.398 110.6492 108.6619 108.7058 106.5774 113.4549 109.2452 109.2965 109.2058 109.2141 106.1664 113.3026 109.3532 109.3297 109.2159 109.1957 106.1973 113.0407 109.1181 109.1411 109.5607 109.5251 106.2258 110.98 110.9515 111.5656 107.579 107.7958 107.7976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 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 2 2 2 17 17 17 18 18 18 4 4 4 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 7 8 4 7 8 4 7 8 9 10 11 9 10 11 9 10 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 17 18 12 17 18 12 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 48 49 50 48 49 50 48 49 46.7435 -76.7453 165.8792 169.1616 45.6728 -71.7027 -75.8275 160.6837 43.3082 164.3222 -77.9486 46.1666 41.867 159.5962 -76.2885 -72.8047 44.9245 169.0397 42.8645 -77.8861 161.5217 171.0637 50.313 -70.2792 -73.3974 165.8519 45.2597 -69.3101 172.0101 51.3722 162.3147 43.6349 -77.003 46.6889 -71.9908 167.3712 170.1905 48.2124 -67.7641 -64.4626 173.5593 57.5828 49.9218 -72.0562 171.9672 -176.9885 63.0476 -58.8757 57.7408 -62.2232 175.8536 -57.5983 -177.5623 60.5145 -72.0511 49.7914 168.6173 50.0746 171.9172 -69.2569 166.5496 -71.6079 47.218 -69.3843 171.9359 53.0778 167.7476 49.0678 -69.7903 54.1588 -64.5209 176.6209 62.0842 -60.3086 -178.4892 -177.446 60.1612 -58.0194 -65.5204 172.0868 53.9062 52.6105 -69.9029 171.1895 -68.2102 169.2764 50.3688 179.9098 57.3963 -61.5113 175.1841 -63.7996 53.9385 -61.9442 59.0721 176.8103 52.1914 173.2077 -69.0542 178.7505 56.6576 -59.1085 56.73 -65.3628 178.8711 -58.8832 179.0239 63.2578 179.9618 57.8813 -58.0008 -57.9234 -180.0039 64.1139 57.775 -64.3055 179.8124 179.9107 57.7364 -57.9441 -57.9323 179.8934 64.2129 57.7986 -64.3757 179.9438 -60.0542 59.4963 179.7125 61.8719 -178.5775 -58.3613 178.0159 -62.4335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:16,9,10,11,7,8,5,6,15,14,13,12,4,3,2,1/E:(2,3,4)(5,6)(7,8)/rA:50CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s3;s4;s12;s13;s14;s15;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.595566 0.000000 1.590512 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5.804669 3.804004 2.905650 2.631043 1.784023 0.000000 3.614459 4.482826 2.187374 4.143497 4.736581 3.979935 5.264051 5.790071 2.671983 1.107392 2.681807 5.533902 5.741488 7.272489 7.864709 9.402899 3.864467 3.545385 5.706485 4.893952 4.867710 5.080349 3.806554 3.877289 6.078960 4.837018 5.888444 5.815270 6.296032 6.576958 3.639322 2.303927 3.157398 1.779002 1.779743 0.000000 2.893986 3.385432 2.222521 4.034384 2.969474 4.365692 2.983354 4.801778 2.805917 3.506794 1.105111 5.259444 6.141523 7.483066 8.525279 9.877461 4.633259 3.509930 3.823157 2.270202 3.570349 5.050567 4.622696 4.912852 3.948414 2.230632 3.167658 5.511253 4.961388 5.359065 2.561068 3.212009 3.811483 3.862360 4.390090 3.719504 0.000000 3.037272 3.033986 2.228843 2.929860 3.885273 4.341772 2.939750 4.595907 3.475786 2.766421 1.103132 4.061942 4.626551 6.006151 6.900446 8.301239 3.530907 2.060046 4.645939 3.574965 4.605650 5.181321 4.772616 4.478212 3.638797 2.130869 3.678561 5.134038 5.139056 5.032735 3.767623 3.692955 4.392693 2.644102 3.825470 2.994649 1.790721 0.000000 3.613232 4.300700 2.185552 4.417111 4.163247 4.760565 4.322043 5.819271 2.607083 2.747234 1.107341 5.724789 6.221747 7.661119 8.441025 9.892494 4.741243 3.623363 5.163971 3.748534 4.509220 5.696222 4.787210 5.067569 5.201596 3.526371 4.765265 6.285273 6.161296 6.452743 2.849637 2.384879 3.668900 3.200290 3.727472 2.442343 1.781691 1.779550 0.000000 4.389239 2.964438 5.308062 2.196910 5.467062 4.603970 3.651754 2.704015 6.771027 5.297791 5.637377 1.107615 2.171872 2.795006 4.240024 5.260969 2.489640 3.082245 5.289844 5.930320 6.351750 4.700726 5.660377 4.088334 3.211786 4.300066 4.472748 2.614172 3.765917 2.276943 7.238153 7.456818 6.994435 4.516484 5.576630 6.235081 6.008105 4.984253 6.581569 0.000000 4.453288 2.896111 5.106733 2.200799 5.385057 5.217668 2.827412 3.269191 6.628527 5.324067 4.930236 1.108520 2.173112 2.812926 4.251828 5.280257 3.089082 2.560680 5.322620 5.512999 6.409085 5.478468 6.233553 4.929497 2.136000 3.186718 3.784022 3.710974 4.226796 2.740942 6.945477 7.234377 7.117346 4.544632 5.923786 6.097891 5.165710 4.094149 5.849742 1.776582 0.000000 5.254419 4.285099 5.489401 2.773872 6.694334 5.354941 5.118374 4.688655 6.970796 4.800016 5.752202 2.181768 1.110729 2.179689 2.810024 4.248984 2.536661 2.988502 6.891960 7.108031 7.442717 5.865787 6.161157 4.512362 4.915444 5.303096 6.148482 4.382642 5.785139 4.637860 7.703179 7.323474 7.244678 3.745350 5.091154 5.461785 6.494393 4.961077 6.378504 2.534877 3.090480 0.000000 5.328177 4.251418 5.322319 2.794270 6.644684 5.910307 4.575923 5.040944 6.860199 4.860634 5.088255 2.182325 1.110583 2.179687 2.808934 4.249230 3.147036 2.473803 6.929579 6.781112 7.510806 6.520536 6.713844 5.306016 4.291991 4.461658 5.674988 5.118775 6.100579 4.880690 7.454464 7.127230 7.390300 3.812075 5.499002 5.338479 5.746964 4.092931 5.649991 3.089599 2.522277 1.775957 0.000000 6.839543 5.369859 7.283198 4.258950 7.921718 7.387096 5.385562 5.577795 8.848270 7.097514 7.036146 2.815502 2.181319 1.110351 2.180079 2.804537 4.763459 4.405973 7.874443 8.063805 8.908692 7.680194 8.369479 6.829277 4.606919 5.568647 6.335008 5.709036 6.588503 4.924719 9.294806 9.295980 9.329713 6.099947 7.651430 7.723700 7.428076 6.041269 7.768971 3.115924 2.587198 3.096409 2.537211 0.000000 6.782828 5.397532 7.406179 4.246027 7.964323 6.951269 5.854642 5.263177 8.934277 7.055625 7.530205 2.816061 2.181007 1.110341 2.179809 2.803164 4.384310 4.714172 7.842644 8.341473 8.852157 7.133610 7.933295 6.233001 5.194214 6.263868 6.763846 5.060974 6.299260 4.686240 9.495648 9.446966 9.214829 6.057817 7.363276 7.808648 8.020598 6.659979 8.313481 2.568715 3.145079 2.535503 3.096131 1.775822 0.000000 7.813688 6.735608 7.969292 5.248452 9.222837 7.908973 7.331617 7.003565 9.449931 7.174382 8.041211 4.251997 2.806773 2.178025 1.109294 2.182173 5.112965 5.318586 9.366172 9.571387 10.007477 8.364284 8.697094 7.017843 6.885650 7.447522 8.376580 6.685250 8.102907 6.703148 10.190076 9.695884 9.759527 6.084410 7.469476 7.657918 8.777528 7.123723 8.551842 4.433597 4.782048 2.577190 3.127502 3.093542 2.533788 0.000000 7.865047 6.715283 7.857651 5.260900 9.188071 8.296427 6.964651 7.244205 9.371204 7.218169 7.583293 4.253093 2.808785 2.178369 1.109356 2.181759 5.443448 5.049926 9.394528 9.332553 10.059554 8.836562 9.098653 7.554102 6.455744 6.875332 8.036063 7.189386 8.330963 6.872924 10.005717 9.551559 9.870445 6.128955 7.756034 7.574082 8.242261 6.551795 8.026470 4.772339 4.436509 3.132224 2.578228 2.533359 3.093613 1.774520 0.000000 9.319029 7.966135 9.777590 6.712791 10.545633 9.463161 8.319427 7.879764 11.314003 9.244612 9.780639 5.324103 4.285615 2.846545 2.198238 1.106515 6.787492 6.982473 10.453899 10.873926 11.432400 9.686812 10.392708 8.659853 7.586964 8.599978 9.251498 7.639481 8.904328 7.257701 11.926179 11.707945 11.625787 8.176656 9.556815 9.850523 10.327998 8.820200 10.437760 5.188370 5.508533 4.471788 4.815002 3.170495 2.619660 2.546721 3.108200 0.000000 9.357625 7.943283 9.682668 6.717972 10.509574 9.786844 7.989665 8.089254 11.244489 9.276495 9.401903 5.319415 4.283179 2.841778 2.197910 1.106558 7.037528 6.775037 10.473285 10.657492 11.473116 10.094800 10.729118 9.098614 7.189692 8.100884 8.935789 8.081073 9.106883 7.408535 11.764100 11.585280 11.716163 8.207911 9.781547 9.783488 9.870026 8.358760 10.006435 5.476194 5.202927 4.812747 4.472993 2.615811 3.161464 3.108364 2.549488 1.785623 0.000000 9.993262 8.738296 10.176850 7.343278 11.298052 10.241533 9.028425 8.936901 11.700857 9.505302 10.020367 6.102546 4.781136 3.540923 2.205011 1.105701 7.423365 7.354705 11.357972 11.531830 12.176768 10.630958 11.092775 9.415506 8.366150 9.102240 10.040767 8.749301 10.007822 8.407092 12.353843 11.939141 12.103994 8.406576 9.904934 9.930330 10.646679 9.003176 10.518235 6.252475 6.267071 4.938214 4.936105 3.819824 3.821123 2.532552 2.528390 1.787401 1.787456 0.000000 0.9162837 0.1973201 0.1839206 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= 223 223 223 223 223 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 13530 NPrTT= 65418 LenC2= 12176 LenP2D= 38479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.41D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 222 222 222 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -628.588872316032 -628.762208022594 -0.173335706562 -629.147263635694 -0.385055613100 -629.148870691299 -0.001607055605 -629.152664355694 -0.003793664395 -629.152676514492 -0.000012158798 -629.152681383014 -0.000004868522 -629.152083019498 0.000598363516 -629.152084163445 -0.000001143947 -629.152084156815 0.000000006630 -629.152084214900 -0.000000058085 -629.152084216248 -0.000000001348 -629.152084216339 -0.000000000091 -629.152084216395 -0.000000000056 -629.152084216 14 6.262131076728e+02 -3.951022214305e+03 1.448771521758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956389. IVT= 177338 IEndB= 177338 NGot= 939524096 MDV= 598572088 LenX= 598572088 LenY= 598519663 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43407865e-02 -1.13787028e-02 2.11584957e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005241650 0.004804648 0.004740367 -0.001394259 -0.000395391 -0.000502285 0.001515242 -0.005713516 -0.001666979 -0.001079040 -0.001634924 -0.003463724 0.002767031 0.002757130 0.000319046 0.000699422 0.000748259 0.004140353 -0.003283537 -0.001794534 -0.005186578 0.000148605 0.001760969 0.001053018 0.000966288 0.002033582 0.000690654 -0.004526385 -0.004412146 -0.002217610 -0.002872447 -0.002227485 -0.003843041 0.002026815 -0.001219563 0.001892315 0.000183992 0.006123491 -0.002136521 -0.000029773 -0.005628774 0.002039416 -0.001094392 0.000255138 -0.000157776 -0.005118716 -0.003066909 0.000662002 -0.003802432 -0.000447448 -0.002018822 -0.006752196 0.010127659 0.000486383 0.002630374 0.001254446 0.000152170 0.003112617 0.001359671 -0.004041502 0.004449830 -0.000577347 0.003454912 0.000312644 0.005642670 0.001409689 0.000918039 0.000387784 0.002352491 -0.001413120 -0.001265777 0.004266914 -0.004242226 0.004552952 -0.000683731 -0.003407906 0.004646974 -0.001674423 0.004891397 0.003662647 -0.002589194 -0.002078582 0.000057026 0.006941592 -0.001078898 0.003847019 -0.000044211 -0.004892823 0.001850572 -0.003773648 0.004976857 0.003071743 -0.003032439 -0.000389790 -0.007631153 -0.002587757 0.003019221 -0.002336559 0.003336692 0.003499630 -0.005249779 0.001640466 -0.001429020 0.000028508 0.007065213 0.005643117 -0.005806025 -0.001926761 0.002892169 0.002635044 -0.004006694 0.002605460 -0.005838951 -0.000799880 0.004044453 -0.007476402 0.000454501 -0.001608683 -0.000419344 0.001167356 -0.001785211 -0.001423411 -0.000500804 -0.000133993 0.000420686 0.002222734 0.000268883 -0.001043761 -0.002036114 0.000167182 -0.000596757 -0.002158724 -0.000208078 0.000892608 0.002075360 0.000767205 0.000552703 0.001175457 0.000949342 -0.000301887 -0.001166259 -0.000585470 0.005515810 0.004105730 0.000302729 0.001703819 -0.006679708 -0.005793218 -0.004185715 0.001050353 0.010127659 0.003228195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.171195926698 -629.171214575702 -0.000018649004 -629.171214570252 0.000000005450 -629.171214605357 -0.000000035105 -629.171214607187 -0.000000001830 -629.171214607247 -0.000000000060 -629.171214607240 0.000000000007 -629.171214607 7 6.254273707361e+02 -3.915243542709e+03 1.431386184917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956389. IVT= 177338 IEndB= 177338 NGot= 939524096 MDV= 598572088 LenX= 598572088 LenY= 598519663 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= 26106 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 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 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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 1.17451 0.81392 0.72113 0.56604 0.83486 0.83156 0.84195 -0.04201 -0.03715 -0.07712 1.17447 0.81391 0.72048 0.55727 0.83776 0.84216 0.84530 0.00520 -0.06402 -0.09080 1.17448 0.81399 0.72490 0.51765 0.84292 0.83569 0.84421 -0.04589 0.05165 -0.03338 1.17431 0.81407 0.72022 0.66755 0.85541 0.88574 0.91024 0.05856 0.13515 0.21125 1.17425 0.81420 0.72060 0.74834 0.89123 0.89982 0.91320 0.20034 0.22179 0.24942 1.17425 0.81420 0.72073 0.74538 0.91532 0.92069 0.86893 0.26267 0.24690 0.15602 1.17424 0.81420 0.71956 0.75389 0.91877 0.92030 0.87104 0.22048 0.25962 0.16624 1.17426 0.81421 0.72158 0.74261 0.91457 0.87892 0.90891 0.24671 0.18437 0.22316 1.17428 0.81420 0.72294 0.72522 0.86801 0.91137 0.91516 0.15003 0.22532 0.24906 1.17426 0.81421 0.72161 0.73242 0.91633 0.88327 0.90422 0.23342 0.18028 0.20488 1.17427 0.81421 0.72291 0.72275 0.91614 0.91102 0.87188 0.23159 0.22885 0.15300 1.17429 0.81415 0.71941 0.64441 0.85945 0.88189 0.91490 0.06571 0.14477 0.21725 1.17431 0.81419 0.72262 0.62567 0.86126 0.87729 0.91163 0.04211 0.14532 0.19316 1.17432 0.81423 0.72462 0.61357 0.86000 0.87751 0.91196 0.04836 0.13467 0.19676 1.17431 0.81428 0.72443 0.60705 0.85379 0.88028 0.91461 0.04392 0.14870 0.19534 1.17427 0.81436 0.72493 0.68424 0.87517 0.90849 0.91475 0.15377 0.21557 0.23184 0.51628 0.29092 0.51837 0.29685 0.51424 0.27407 0.51466 0.26462 0.51448 0.25189 0.51470 0.25090 0.51382 0.27633 0.51489 0.26254 0.51309 0.27987 0.51715 0.23454 0.51431 0.25210 0.51473 0.25511 0.51387 0.27723 0.51356 0.26450 0.51470 0.25464 0.51175 0.28188 0.51376 0.27506 0.51723 0.23264 0.51427 0.25586 0.51131 0.29055 0.51333 0.27589 0.51559 0.27239 0.51122 0.28516 0.51634 0.27180 0.51547 0.28701 0.51355 0.30030 0.51377 0.29840 0.51359 0.29922 0.51353 0.29919 0.51423 0.29091 0.51419 0.29104 0.51098 0.27926 0.51096 0.27934 0.51144 0.27359 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.372294 0.358259 0.273777 -0.432487 -0.833210 -0.825083 -0.818337 -0.809292 -0.755605 -0.764881 -0.746640 -0.436215 -0.367566 -0.355991 -0.356707 -0.697385 0.192802 0.184780 0.211695 0.220722 0.233633 0.234408 0.209851 0.222572 0.207033 0.248313 0.233592 0.230155 0.208897 0.221939 0.230666 0.206371 0.211180 0.250133 0.229876 0.198145 0.210780 0.212022 0.203620 0.211858 0.197518 0.186147 0.187829 0.187184 0.187284 0.194862 0.194765 0.209762 0.209702 0.214970 0.00000 3.91002150e-03 -2.13398594e-02 1.46368742e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0099 -0.0542 0.0372 0.0665 -108.4237 -107.5983 -106.9901 -0.0434 -0.1752 0.3725 -0.7530 0.0724 0.6806 -0.0434 -0.1752 0.3725 12.4062 -0.3607 3.1340 2.1196 -0.9324 1.6672 -2.0648 0.2486 -1.0280 -0.2814 -7181.7075 -1246.5622 -722.1747 -12.6359 -122.5138 -39.7278 9.0270 -108.0384 -2.7107 -1370.3243 -1269.7902 -331.9603 3.5773 -39.0938 -13.4469 0 -629.1712146 5.185E-9 9.543E-6 -0.5598511,0.0538291,0.5060219,-0.0322861,-0.1302756,0.2769602 C01 [X(C16H34)] 0.00391 -0.0213399 0.0146369 @ 0.000023063 0.000010513 0.000034658 -0.000013932 0.000008320 -0.000019716 -0.000009996 0.000002079 -0.000008641 0.000006206 0.000003699 0.000008702 -0.000014216 -0.000025310 -0.000030286 -0.000011306 0.000001425 0.000003229 0.000027292 0.000000219 0.000022230 0.000001253 -0.000004228 0.000002220 -0.000015615 0.000000585 -0.000022144 0.000006199 -0.000009708 0.000003248 -0.000015384 -0.000008881 0.000012434 0.000009300 0.000001734 0.000009568 -0.000013705 0.000009682 0.000003056 0.000000592 -0.000004314 0.000003997 -0.000012909 0.000014527 0.000003586 0.000003760 -0.000000223 0.000007984 -0.000006689 0.000002606 -0.000018005 -0.000004394 -0.000012171 -0.000008024 -0.000019216 0.000002409 -0.000000773 0.000018536 -0.000004996 -0.000006078 0.000002458 0.000002756 0.000006644 0.000016297 -0.000015078 0.000007443 0.000010333 -0.000017840 -0.000008728 0.000002006 0.000002467 0.000017890 0.000003189 0.000008653 0.000000656 -0.000000555 0.000015503 0.000002199 0.000000330 0.000005026 -0.000001392 -0.000001374 0.000001258 -0.000007736 0.000005416 -0.000002762 0.000000059 0.000003595 0.000006292 0.000003583 -0.000000440 -0.000010676 -0.000000678 0.000008302 -0.000013792 -0.000004577 -0.000001887 0.000001988 0.000008326 0.000008771 -0.000004511 -0.000009340 0.000000142 -0.000013889 -0.000006946 -0.000002462 -0.000001006 -0.000006918 0.000000073 0.000009171 -0.000006625 0.000000440 -0.000004835 -0.000000653 0.000000224 -0.000010800 -0.000010624 -0.000005433 -0.000004784 -0.000000490 -0.000002371 0.000005894 0.000002756 -0.000000179 0.000004942 0.000000429 0.000001293 0.000000867 -0.000005611 0.000001842 0.000008016 0.000001650 -0.000000832 0.000003777 0.000004741 0.000000147 0.000002410 0.000002800 0.000000092 0.000004533 -0.000000593 -0.000001008 0.000010237 0.000008042 -0.000001556 0.000011404 0.000000790 -0.000005692 0.000006813 0.000001657 192.17119999999994 AuxInfo=1/0/N:16,9,10,11,7,8,5,6,15,14,13,12,4,3,2,1/E:(2,3,4)(5,6)(7,8)/rA:50CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s3;s4;s12;s13;s14;s15;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000185604 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H34)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:16,9,10,11,7,8,5,6,15,14,13,12,4,3,2,1/E:(2,3,4)(5,6)(7,8)/rA:50CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s3;s4;s12;s13;s14;s15;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25757.inp" -scrdir="/scratch/" chk=000185604-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 000185604 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000254 0.000063 0.074741 0.023767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.723072e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1229.2588212326 228 520 228 65 65 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 50 50 50 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 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:16,9,10,11,7,8,5,6,15,14,13,12,4,3,2,1/E:(2,3,4)(5,6)(7,8)/rA:50CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s3;s4;s12;s13;s14;s15;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633327 0.000000 1.626894 2.789611 0.000000 2.659230 1.568177 3.196850 0.000000 1.562657 2.586118 2.579668 3.987744 0.000000 1.562062 2.592050 2.577081 3.264443 2.503579 0.000000 2.654935 1.560484 3.479895 2.548398 2.940934 3.965099 0.000000 2.609278 1.564323 4.102502 2.524712 3.154735 2.861276 2.494458 0.000000 2.616288 4.110078 1.566264 4.724927 2.847913 3.171431 4.692164 5.221459 0.000000 2.670301 3.514866 1.562059 3.238357 3.965953 2.951811 4.492436 4.734247 2.485580 0.000000 2.674689 3.226862 1.557751 3.506812 3.282720 3.988420 3.240732 4.746818 2.483270 2.518374 0.000000 4.084627 2.662318 4.727721 1.550093 5.247128 4.582225 3.177264 3.003090 6.263218 4.697536 4.834124 0.000000 5.214579 4.008647 5.510332 2.562967 6.534200 5.595895 4.528724 4.471738 7.058574 5.083950 5.528104 1.547115 0.000000 6.600499 5.244586 7.012893 3.955704 7.825336 6.950062 5.573835 5.429614 8.568446 6.628631 6.956979 2.585499 1.545328 0.000000 7.791840 6.568005 7.988879 5.144945 9.112223 8.078380 6.937875 6.864306 9.519993 7.372197 7.887932 3.968418 2.582264 1.545943 0.000000 9.147483 7.820936 9.447042 6.493210 10.399177 9.425142 8.079750 7.948458 10.992048 8.891916 9.310008 5.162879 3.961488 2.577380 1.544139 0.000000 2.786972 2.195342 3.256405 1.108846 4.276721 2.857962 3.506540 2.847382 4.678821 2.888943 3.947745 2.156641 2.785810 4.212967 5.245410 6.642090 0.000000 2.946663 2.195068 2.914747 1.106760 4.262201 3.804343 2.751102 3.487675 4.477132 2.859526 2.842164 2.155002 2.705864 4.171656 5.170318 6.590750 1.776095 0.000000 2.217516 2.688405 3.560640 4.227449 1.104247 2.866971 2.947220 2.710407 3.932589 4.844332 4.207911 5.256670 6.675866 7.829774 9.213025 10.400756 4.566321 4.714565 0.000000 2.231505 2.997739 2.756386 4.347504 1.104280 3.484844 2.803418 3.812903 2.958217 4.295728 2.918814 5.557481 6.816858 8.089507 9.362384 10.639467 4.833073 4.403841 1.781319 0.000000 2.209560 3.544623 2.899765 4.838011 1.103733 2.622708 4.039084 3.992288 2.584441 4.187331 3.823523 6.175600 7.399545 8.738726 9.980303 11.304117 4.939180 5.090336 1.772419 1.783245 0.000000 2.209686 2.904539 3.538128 3.805037 2.634086 1.103414 4.192933 2.583492 4.015318 4.049874 4.848369 4.902950 6.062100 7.281332 8.507147 9.757509 3.476409 4.534301 2.572119 3.721884 2.714375 0.000000 2.213633 3.570957 2.680653 4.189275 2.850520 1.104431 4.831473 3.940414 2.728389 2.954172 4.215905 5.583576 6.486438 7.893190 8.934814 10.326817 3.706282 4.555493 3.402532 3.779227 2.542372 1.773733 0.000000 2.232093 2.779209 2.982328 2.903775 3.488309 1.104323 4.309046 3.003834 3.820735 2.808649 4.339337 4.110221 4.917575 6.260667 7.289002 8.645084 2.170733 3.510756 3.804148 4.393914 3.710383 1.782852 1.781706 0.000000 3.611300 2.196641 4.467119 2.760952 3.961853 4.754765 1.105373 2.693925 5.760595 5.298579 4.157918 2.798095 4.157631 4.947673 6.371600 7.374425 3.802186 3.059267 3.783837 3.858685 5.062845 4.883194 5.713514 4.938851 0.000000 2.958630 2.233656 3.242040 2.844434 3.291203 4.433801 1.100407 3.491434 4.441386 4.259856 2.533096 3.580479 4.681224 5.795755 7.023646 8.222535 3.824982 2.594718 3.596591 2.869261 4.320305 4.871210 5.158754 4.765014 1.778401 0.000000 2.904053 2.217580 3.882217 3.525336 2.577188 4.186575 1.103900 2.744451 4.805853 5.125028 3.710341 4.165217 5.582593 6.568251 7.975426 9.064169 4.374953 3.791505 2.350563 2.310579 3.650405 4.220571 4.973278 4.756203 1.773078 1.783473 0.000000 2.968069 2.229111 4.392765 2.705968 3.752478 2.641935 3.476491 1.104239 5.477907 4.715049 5.278688 3.139283 4.411282 5.359695 6.707662 7.799793 2.597195 3.769353 3.394211 4.578167 4.396500 2.289864 3.708602 2.478002 3.655524 4.383213 3.815708 0.000000 2.785843 2.231432 4.395236 3.511128 2.768024 2.987407 2.854111 1.104692 5.246578 5.259778 5.093115 4.080599 5.568259 6.499897 7.953576 9.003468 3.807693 4.376126 2.001645 3.481462 3.504321 2.409118 3.936989 3.449468 3.192188 3.876146 2.658336 1.787044 0.000000 3.569014 2.197999 4.957864 2.829279 4.042181 3.946663 2.608616 1.104662 6.172456 5.554915 5.363037 2.726059 4.232559 4.922817 6.433177 7.367523 3.347418 3.781534 3.503526 4.525062 4.961355 3.661188 5.034875 3.975122 2.334957 3.650524 2.907616 1.781052 1.775887 0.000000 2.956275 4.379763 2.231845 5.249857 2.603511 3.745513 4.654214 5.443454 1.103581 3.472408 2.690928 6.734221 7.664453 9.129198 10.166109 11.599065 5.382753 5.015477 3.667290 2.408644 2.272268 4.394035 3.385719 4.567817 5.756506 4.374575 4.542369 5.869828 5.295781 6.346534 0.000000 3.571155 4.951995 2.189469 5.325317 3.925641 4.076043 5.481805 6.171449 1.106430 2.596604 2.728716 6.850928 7.456642 8.989020 9.801995 11.308991 5.235335 4.892173 5.020242 3.906815 3.665918 5.001326 3.554669 4.550517 6.518768 5.064181 5.691360 6.389099 6.287336 7.088330 1.780659 0.000000 2.831073 4.444664 2.239801 5.098821 3.021453 2.822480 5.266166 5.296781 1.105152 2.834124 3.484010 6.636509 7.456529 8.960315 9.922671 11.390294 4.857321 5.042947 3.985766 3.448090 2.447498 3.573778 2.050611 3.515485 6.316656 5.208849 5.321276 5.380250 5.232764 6.337480 1.788214 1.780498 0.000000 2.976268 3.287741 2.237824 2.542196 4.446639 3.290935 4.287293 4.496447 3.486256 1.099792 2.842182 3.849053 4.047836 5.588223 6.279915 7.804644 2.158990 2.089999 5.183267 4.774595 4.872428 4.319837 3.591284 2.858668 4.905691 4.082533 5.105850 4.431946 5.222894 5.164204 4.385473 3.634608 3.862349 0.000000 2.941336 3.948463 2.222281 3.738970 4.201317 2.618434 5.153881 4.888026 2.733344 1.104211 3.499003 5.164672 5.554201 7.070090 7.796887 9.303104 3.105782 3.629231 5.009810 4.751663 4.217880 3.690522 2.376702 2.354186 5.956416 5.101269 5.705517 4.651958 5.346464 5.804668 3.804004 2.905650 2.631042 1.784022 0.000000 3.614458 4.482825 2.187373 4.143497 4.736580 3.979935 5.264050 5.790070 2.671983 1.107392 2.681806 5.533901 5.741487 7.272489 7.864709 9.402898 3.864467 3.545384 5.706485 4.893952 4.867710 5.080348 3.806554 3.877289 6.078960 4.837018 5.888443 5.815270 6.296032 6.576958 3.639322 2.303927 3.157397 1.779002 1.779742 0.000000 2.893985 3.385432 2.222521 4.034384 2.969473 4.365692 2.983353 4.801778 2.805916 3.506794 1.105112 5.259444 6.141523 7.483066 8.525279 9.877461 4.633259 3.509929 3.823157 2.270202 3.570349 5.050566 4.622695 4.912852 3.948414 2.230632 3.167658 5.511253 4.961388 5.359065 2.561068 3.212008 3.811483 3.862360 4.390089 3.719503 0.000000 3.037272 3.033986 2.228842 2.929860 3.885273 4.341772 2.939750 4.595907 3.475786 2.766421 1.103132 4.061941 4.626551 6.006151 6.900446 8.301239 3.530907 2.060045 4.645940 3.574966 4.605651 5.181321 4.772616 4.478212 3.638798 2.130868 3.678561 5.134038 5.139056 5.032735 3.767623 3.692955 4.392693 2.644102 3.825469 2.994649 1.790722 0.000000 3.613232 4.300699 2.185552 4.417111 4.163247 4.760565 4.322042 5.819270 2.607083 2.747234 1.107341 5.724788 6.221747 7.661119 8.441025 9.892493 4.741244 3.623362 5.163972 3.748534 4.509220 5.696221 4.787209 5.067569 5.201596 3.526370 4.765264 6.285273 6.161296 6.452743 2.849638 2.384879 3.668900 3.200290 3.727471 2.442343 1.781691 1.779550 0.000000 4.389240 2.964438 5.308061 2.196910 5.467063 4.603971 3.651754 2.704015 6.771027 5.297790 5.637377 1.107615 2.171871 2.795006 4.240023 5.260968 2.489640 3.082245 5.289845 5.930321 6.351750 4.700727 5.660377 4.088333 3.211787 4.300067 4.472748 2.614173 3.765918 2.276943 7.238154 7.456818 6.994435 4.516484 5.576630 6.235081 6.008105 4.984253 6.581569 0.000000 4.453288 2.896112 5.106733 2.200798 5.385058 5.217668 2.827412 3.269191 6.628526 5.324067 4.930236 1.108520 2.173112 2.812926 4.251828 5.280257 3.089081 2.560680 5.322620 5.512999 6.409085 5.478468 6.233553 4.929496 2.136000 3.186718 3.784022 3.710974 4.226796 2.740941 6.945477 7.234377 7.117346 4.544632 5.923786 6.097890 5.165709 4.094149 5.849741 1.776581 0.000000 5.254420 4.285100 5.489401 2.773872 6.694335 5.354941 5.118374 4.688655 6.970796 4.800016 5.752202 2.181768 1.110728 2.179689 2.810024 4.248983 2.536661 2.988503 6.891961 7.108032 7.442717 5.865787 6.161157 4.512361 4.915444 5.303096 6.148482 4.382642 5.785139 4.637860 7.703180 7.323474 7.244677 3.745350 5.091153 5.461785 6.494393 4.961076 6.378504 2.534877 3.090480 0.000000 5.328176 4.251417 5.322318 2.794269 6.644683 5.910307 4.575922 5.040943 6.860199 4.860633 5.088254 2.182324 1.110582 2.179688 2.808934 4.249230 3.147036 2.473803 6.929579 6.781112 7.510805 6.520536 6.713844 5.306015 4.291990 4.461658 5.674987 5.118774 6.100579 4.880689 7.454463 7.127230 7.390299 3.812075 5.499001 5.338479 5.746964 4.092930 5.649990 3.089598 2.522276 1.775957 0.000000 6.839543 5.369859 7.283197 4.258950 7.921718 7.387096 5.385562 5.577795 8.848269 7.097514 7.036146 2.815501 2.181319 1.110350 2.180079 2.804536 4.763459 4.405973 7.874444 8.063805 8.908691 7.680194 8.369478 6.829276 4.606919 5.568647 6.335008 5.709036 6.588503 4.924718 9.294806 9.295979 9.329712 6.099947 7.651429 7.723700 7.428075 6.041269 7.768970 3.115924 2.587198 3.096408 2.537211 0.000000 6.782828 5.397532 7.406179 4.246026 7.964324 6.951269 5.854642 5.263177 8.934277 7.055625 7.530205 2.816061 2.181007 1.110340 2.179809 2.803163 4.384309 4.714172 7.842644 8.341473 8.852156 7.133611 7.933295 6.233000 5.194214 6.263868 6.763846 5.060975 6.299260 4.686240 9.495648 9.446965 9.214828 6.057817 7.363276 7.808647 8.020598 6.659979 8.313480 2.568714 3.145079 2.535503 3.096130 1.775821 0.000000 7.813688 6.735607 7.969292 5.248452 9.222837 7.908973 7.331616 7.003564 9.449931 7.174382 8.041210 4.251996 2.806773 2.178025 1.109294 2.182172 5.112964 5.318586 9.366172 9.571387 10.007476 8.364283 8.697093 7.017842 6.885649 7.447521 8.376580 6.685249 8.102907 6.703147 10.190076 9.695883 9.759527 6.084410 7.469475 7.657917 8.777528 7.123722 8.551841 4.433596 4.782047 2.577189 3.127501 3.093541 2.533787 0.000000 7.865047 6.715283 7.857650 5.260901 9.188071 8.296427 6.964650 7.244205 9.371204 7.218169 7.583293 4.253093 2.808785 2.178369 1.109356 2.181759 5.443448 5.049927 9.394528 9.332553 10.059554 8.836562 9.098653 7.554102 6.455745 6.875332 8.036063 7.189386 8.330964 6.872923 10.005717 9.551558 9.870444 6.128955 7.756034 7.574082 8.242261 6.551795 8.026470 4.772338 4.436509 3.132223 2.578229 2.533359 3.093613 1.774520 0.000000 9.319029 7.966136 9.777589 6.712791 10.545633 9.463161 8.319427 7.879764 11.314003 9.244611 9.780639 5.324103 4.285616 2.846545 2.198238 1.106515 6.787491 6.982473 10.453900 10.873926 11.432400 9.686812 10.392708 8.659852 7.586964 8.599978 9.251498 7.639482 8.904328 7.257700 11.926179 11.707945 11.625786 8.176656 9.556815 9.850522 10.327998 8.820200 10.437759 5.188370 5.508533 4.471788 4.815002 3.170495 2.619660 2.546720 3.108200 0.000000 9.357626 7.943283 9.682668 6.717972 10.509574 9.786845 7.989665 8.089254 11.244489 9.276495 9.401903 5.319415 4.283180 2.841778 2.197911 1.106559 7.037528 6.775037 10.473285 10.657492 11.473116 10.094801 10.729118 9.098614 7.189692 8.100884 8.935789 8.081073 9.106884 7.408535 11.764100 11.585279 11.716163 8.207911 9.781547 9.783487 9.870026 8.358760 10.006434 5.476193 5.202927 4.812747 4.472993 2.615811 3.161464 3.108365 2.549488 1.785624 0.000000 9.993261 8.738296 10.176849 7.343277 11.298052 10.241532 9.028424 8.936900 11.700856 9.505302 10.020367 6.102545 4.781136 3.540922 2.205010 1.105701 7.423364 7.354705 11.357972 11.531829 12.176767 10.630957 11.092774 9.415505 8.366150 9.102239 10.040766 8.749301 10.007822 8.407091 12.353843 11.939140 12.103993 8.406575 9.904933 9.930329 10.646678 9.003176 10.518234 6.252474 6.267071 4.938213 4.936105 3.819824 3.821122 2.532552 2.528390 1.787400 1.787456 0.000000 C16H34 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 0 192.17119999999994 AuxInfo=1/0/N:16,9,10,11,7,8,5,6,15,14,13,12,4,3,2,1/E:(2,3,4)(5,6)(7,8)/rA:50CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s3;s4;s12;s13;s14;s15;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9162838 0.1973201 0.1839206 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= 13530 NPrTT= 65418 LenC2= 12176 LenP2D= 38479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.41D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 222 222 222 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -628.627669878940 -628.794162779781 -0.166492900842 -629.167146152118 -0.372983372336 -629.167201784442 -0.000055632324 -629.170961952078 -0.003760167636 -629.170969551073 -0.000007598995 -629.170973842728 -0.000004291655 -629.171210470894 -0.000236628166 -629.171211404138 -0.000000933244 -629.171211386332 0.000000017806 -629.171211457359 -0.000000071027 -629.171211458315 -0.000000000956 -629.171211458421 -0.000000000106 -629.171211458408 0.000000000013 -629.171211458 14 6.254274653563e+02 -3.915243718794e+03 1.431386220747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956781. IVT= 177730 IEndB= 177730 NGot= 402653184 MDV= 61700784 LenX= 61700784 LenY= 61648359 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= 26106 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346793352. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 1.51D+02 2.62D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.13D+01 3.77D-01. 150 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.93D-02 8.06D-03. 149 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.27D-06 1.09D-04. 46 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 6.82D-11 5.78D-07. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 3.03D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 648 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.264 3.154 166.386 0.531 -0.041 152.986 276.044 3.343 272.811 0.546 -0.672 266.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4055.600S 2017-10-10T14:20:10.000+02:00 -9.90797 -9.90781 -9.90578 -9.88439 -9.88184 -9.88161 -9.88007 -9.87799 -9.87632 -9.87282 -9.87201 -9.87011 -9.86988 -9.86984 -9.86882 -9.86723 -0.75252 -0.72296 -0.70877 -0.68063 -0.65931 -0.62488 -0.61488 -0.60443 -0.59909 -0.58916 -0.56965 -0.53561 -0.51430 -0.50707 -0.47679 -0.43816 -0.42067 -0.41644 -0.39950 -0.39490 -0.38512 -0.38133 -0.37291 -0.36766 -0.36652 -0.35143 -0.34777 -0.34560 -0.33222 -0.33035 -0.32090 -0.31797 -0.31414 -0.31157 -0.30715 -0.30537 -0.30100 -0.29782 -0.29565 -0.28844 -0.27921 -0.27633 -0.27594 -0.26914 -0.26577 -0.26318 -0.24893 -0.23995 -0.23432 0.06467 0.08600 0.09210 0.09416 0.10180 0.10269 0.10647 0.10764 0.11226 0.11312 0.11726 0.12434 0.13112 0.13202 0.13768 0.13791 0.14493 0.14780 0.15295 0.15509 0.15671 0.16111 0.16387 0.16495 0.17210 0.17623 0.18183 0.18451 0.18779 0.18956 0.19201 0.19642 0.20174 0.20912 0.21011 0.22077 0.22487 0.22732 0.22902 0.23535 0.24087 0.24445 0.25487 0.26101 0.26564 0.27245 0.27677 0.28061 0.28564 0.29037 0.29769 0.30240 0.30533 0.31454 0.31682 0.32069 0.33035 0.33706 0.34058 0.34286 0.35511 0.35881 0.36474 0.36838 0.37739 0.38418 0.39037 0.39695 0.41059 0.42017 0.42538 0.43302 0.43785 0.44338 0.45023 0.45388 0.45738 0.46272 0.49123 0.49380 0.50031 0.51940 0.52723 0.53598 0.54898 0.56818 0.57627 0.58233 0.58617 0.60991 0.62054 0.65157 0.65464 0.68558 0.74788 0.78596 0.84340 0.85763 0.87067 0.90146 0.92422 0.93383 0.95696 0.95813 0.96648 0.98454 0.99374 1.00536 1.00924 1.02425 1.02797 1.04167 1.05118 1.06082 1.07708 1.08470 1.08858 1.10160 1.11622 1.12057 1.12977 1.14589 1.15804 1.16133 1.17829 1.18542 1.19158 1.20013 1.20879 1.21176 1.21906 1.23408 1.24072 1.25525 1.26562 1.28714 1.29636 1.30003 1.32831 1.34634 1.37078 1.38239 1.39588 1.42188 1.46283 1.48934 1.59760 22.47327 22.53269 22.58011 22.59869 22.63445 22.63699 22.64821 22.65855 22.66711 22.67444 22.68738 22.69928 22.70561 22.71351 22.72953 22.76300 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.371843 0.358624 0.274175 -0.432813 -0.833132 -0.824952 -0.818456 -0.809300 -0.755620 -0.764884 -0.746853 -0.436150 -0.367578 -0.355984 -0.356740 -0.697367 0.192854 0.184825 0.211693 0.220711 0.233628 0.234407 0.209840 0.222576 0.207030 0.248315 0.233599 0.230170 0.208915 0.221948 0.230654 0.206360 0.211182 0.250123 0.229870 0.198130 0.210791 0.212036 0.203628 0.211865 0.197514 0.186154 0.187833 0.187184 0.187285 0.194869 0.194774 0.209758 0.209700 0.214968 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 C C C C C C C C C C C C C C C C 0.371843 0.358624 0.274175 -0.055134 -0.167100 -0.158129 -0.129511 -0.148267 -0.107425 -0.086760 -0.120399 -0.026771 0.006409 0.018485 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