Gaussian 09 GINC-KIMIK2063 CBGUSER 000229098 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:13,17,18,9,8,15,16,5,6,11,14,4,10,12,3,7,1,2/CRV:16.3,18.2/rA:52NN2CCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s6;s5;s1;s10;s2;s8;s12;s11;s14;s15;s16;s3;s4;s4;s5;s5;s6;s6;s8;s8;s1;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28512.inp" -scrdir="/scratch/" chk=000229098.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229098 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 10 28 7 12 4 5 7 19 6 20 21 9 22 23 8 24 25 13 26 27 29 30 31 11 32 33 15 34 35 14 36 37 38 39 40 16 41 42 17 43 44 18 45 46 47 48 49 50 51 52 1.4296 1.4875 1.0239 1.3021 1.4723 1.54 1.5423 1.5351 1.1247 1.5333 1.1076 1.1086 1.526 1.1075 1.1091 1.535 1.1092 1.1074 1.5269 1.1076 1.1076 1.0959 1.0948 1.099 1.5372 1.1168 1.1119 1.5331 1.1072 1.1099 1.5396 1.1158 1.1153 1.0968 1.096 1.0956 1.5337 1.1096 1.1059 1.5275 1.1079 1.1076 1.5272 1.1068 1.1089 1.0962 1.0954 1.0961 1.0963 1.0957 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 7 7 10 7 4 4 4 5 5 7 3 3 3 6 6 20 3 3 3 9 9 22 4 4 4 8 8 24 1 1 2 6 6 6 13 13 26 5 5 5 29 29 30 1 1 1 11 11 32 10 10 10 15 15 34 2 2 2 14 14 36 8 8 8 38 38 39 12 12 12 16 16 41 11 11 11 17 17 43 14 14 14 18 18 45 15 15 15 47 47 48 16 16 16 50 50 51 1 1 1 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 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 17 17 17 17 17 17 18 18 18 18 18 18 10 28 28 12 5 7 19 7 19 19 6 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 2 3 3 13 26 27 26 27 27 29 30 31 30 31 31 11 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 118.6217 113.0753 111.9137 122.5933 110.6396 112.5391 107.7065 110.3302 108.1487 107.2883 112.4524 110.3192 108.9198 110.1278 109.5473 105.2108 112.2907 109.4355 109.796 109.6142 109.4699 106.041 111.4653 110.3254 109.9736 109.6755 109.8148 105.4112 118.6885 114.2948 126.8388 111.553 110.0115 109.9127 109.5793 109.7804 105.8441 111.063 112.0655 111.2942 107.5133 107.0933 107.5754 114.3735 108.4744 106.79 109.1805 110.8687 106.8564 113.1214 108.8687 109.2702 109.8843 110.3214 105.0509 109.8479 106.5457 114.3492 109.2622 110.1113 106.519 111.522 111.6628 111.2295 107.3472 107.4287 107.4211 112.3867 109.2506 109.1016 109.6962 110.1749 106.0261 111.6157 110.0775 109.9076 109.3943 109.6954 105.9928 111.7234 110.0911 109.2438 109.7542 109.7615 106.1088 111.5397 111.2539 111.5721 107.5577 107.2414 107.4504 111.463 111.6589 111.2308 107.3282 107.4374 107.4975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 28 28 7 7 7 28 28 28 12 12 7 7 7 5 5 5 7 7 7 19 19 19 4 4 4 7 7 7 19 19 19 4 4 5 5 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 1 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 12 12 12 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 1 1 1 1 1 1 1 1 1 1 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 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 8 8 8 8 8 8 8 8 8 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 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 7 7 7 7 10 10 10 10 10 10 7 7 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 3 2 3 11 32 33 11 32 33 1 3 14 36 37 6 20 21 6 20 21 6 20 21 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 8 24 25 8 24 25 8 24 25 29 30 31 29 30 31 29 30 31 13 26 27 13 26 27 13 26 27 38 39 40 38 39 40 38 39 40 15 34 35 15 34 35 15 34 35 17 43 44 17 43 44 17 43 44 16 41 42 16 41 42 16 41 42 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 16.9874 -167.5275 150.9847 -33.5301 72.6128 -49.5048 -164.3489 -61.8785 176.0039 61.1598 172.1876 -2.6692 123.7788 -117.9847 -0.5963 -179.8104 56.8181 -58.186 56.2526 -67.119 177.8769 -61.7984 174.83 59.826 168.9411 46.9783 -69.0256 -65.863 172.1742 56.1703 51.1997 -70.7631 173.233 55.3612 -129.5886 -68.7471 106.3032 173.6583 -11.2915 -178.6752 -56.571 59.2877 -55.1968 66.9074 -177.2339 60.0584 -177.8374 -61.9787 178.9859 -60.7442 59.7661 -59.153 61.1168 -178.3729 56.7674 177.0373 -62.4524 176.6442 54.8205 -61.3453 54.1657 -67.658 176.1762 -61.227 176.9493 60.7835 -60.9543 59.1452 179.1382 61.1189 -178.7817 -58.7886 176.959 -62.9415 57.0515 67.8465 -169.6903 -55.4731 -170.4223 -47.9591 66.2581 -52.9585 69.5047 -176.2781 177.5339 -60.7894 55.5925 55.6383 177.3151 -66.303 -59.7286 61.9482 178.3301 -77.5321 44.4692 159.9626 165.9255 -72.0732 43.4202 49.2644 171.2657 -73.2409 -177.3793 -55.1622 60.9809 60.8728 -176.9101 -60.7671 -55.4821 66.735 -177.122 58.8196 178.9195 -61.095 -63.2514 56.8485 176.8341 -179.1169 -59.017 60.9686 -59.4414 60.5905 -179.321 178.1485 -61.8197 58.2688 61.8992 -178.0689 -57.9805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 312 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 52 52 52 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= 15576 NPrTT= 75946 LenC2= 14384 LenP2D= 44769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.75D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00173 0.00232 0.00274 0.00283 0.00298 0.00314 0.00335 0.00343 0.00394 0.00401 0.00407 0.00417 0.00425 0.00564 0.00832 0.01508 0.02506 0.03364 0.03431 0.03465 0.03475 0.03495 0.03511 0.03528 0.03658 0.03882 0.03968 0.04311 0.04670 0.04759 0.04768 0.04790 0.04796 0.04822 0.04836 0.04841 0.04928 0.05360 0.05467 0.05470 0.05476 0.05539 0.05561 0.05565 0.05572 0.05580 0.05684 0.05856 0.06108 0.08317 0.08352 0.08363 0.08390 0.08425 0.08482 0.08521 0.08641 0.09495 0.11001 0.12079 0.12146 0.12217 0.12236 0.12269 0.12312 0.12424 0.12557 0.12909 0.13881 0.15750 0.15903 0.15978 0.15988 0.15996 0.15999 0.16000 0.16002 0.16002 0.16008 0.16010 0.16014 0.16166 0.16932 0.18527 0.21589 0.21806 0.21884 0.21921 0.21943 0.22013 0.22100 0.22235 0.22752 0.23260 0.23469 0.25461 0.27852 0.28321 0.28551 0.28859 0.29007 0.29056 0.29153 0.29331 0.29506 0.29678 0.29713 0.29792 0.30283 0.30977 0.31356 0.31863 0.32057 0.32260 0.32393 0.32599 0.32658 0.32691 0.32726 0.32761 0.32802 0.32841 0.32849 0.32854 0.32865 0.32884 0.32897 0.32920 0.32938 0.33083 0.33225 0.33664 0.33825 0.34062 0.34103 0.34112 0.34126 0.34146 0.34162 0.34179 0.34204 0.34217 0.34336 0.34453 0.37598 0.40304 0.44170 0.51585 0.69714 RFO step: Lambda=-1.56471891D-08. 1 2 3 0.00373053 0.00000418 0.00000000 0.00000176 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 2.64042 2.77833 1.92398 2.48299 2.78071 2.94301 2.94218 2.91553 2.09204 2.91934 2.10047 2.09724 2.91592 2.09570 2.09699 2.92003 2.09540 2.09804 2.91773 2.09729 2.09668 2.08885 2.09078 2.08812 2.92815 2.08738 2.09424 2.91869 2.09771 2.09177 2.92256 2.10127 2.10930 2.09149 2.09083 2.08922 2.91755 2.09339 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1.93958 1.93781 1.93617 1.88215 1.88567 1.88012 1.98787 1.87381 1.88671 1.89901 1.91933 1.89473 1.99060 1.88900 1.88539 1.90909 1.92235 1.86283 1.91815 1.90375 1.99639 1.89335 1.88813 1.86099 1.93452 1.93737 1.94781 1.87717 1.88214 1.88208 1.97189 1.89162 1.90163 1.90866 1.91380 1.87359 1.96743 1.90609 1.91012 1.90591 1.91152 1.85964 1.97099 1.90631 1.89107 1.91323 1.91926 1.85953 1.93383 1.94857 1.93740 1.88292 1.87641 1.88194 1.93459 1.93937 1.94782 1.87690 1.88129 1.88100 0.05045 -3.10201 3.05683 -0.09562 1.41203 -0.69154 -2.73252 -1.59331 2.58630 0.54532 3.09873 -0.03022 2.57075 -1.63879 0.44316 -3.10873 1.02621 -0.98222 0.97495 -1.17329 3.10146 -1.07251 3.06243 1.05400 3.07681 0.94914 -1.06472 -1.00216 -3.12984 1.13950 1.03892 -1.08876 -3.10261 1.06689 -2.08687 -1.12846 2.00096 3.11483 -0.03893 -3.13214 -1.00339 1.01903 -0.97365 1.15510 -3.10565 1.03679 -3.11765 -1.09522 -3.12449 -1.02960 1.06047 -1.01230 1.08258 -3.11054 1.01375 3.10863 -1.08448 3.12416 0.99793 -1.02400 0.99436 -1.13187 3.12939 -1.02710 3.12985 1.10793 -1.04028 1.04470 -3.13845 1.08277 -3.11544 -1.01540 3.11012 -1.08808 1.01196 1.11037 -3.04381 -1.03300 -3.08342 -0.95442 1.05639 -1.01026 1.11874 3.12955 -3.12474 -1.00296 1.02664 1.04054 -3.12087 -1.09126 -1.00165 1.12013 -3.13345 -1.15448 0.96356 2.99706 3.04868 -1.11647 0.91703 1.03635 -3.12880 -1.09530 3.13592 -1.01359 1.00543 1.02755 -3.12196 -1.10294 -1.02246 1.11122 3.13024 1.04117 3.14037 -1.04242 -1.08071 1.01849 3.11889 -3.11100 -1.01180 1.08860 -1.04076 1.04524 -3.13791 3.11263 -1.08456 1.01549 1.07381 -3.12337 -1.02333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.014916 0.003730 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.772887e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 10 28 7 12 4 5 7 19 6 20 21 9 22 23 8 24 25 13 26 27 29 30 31 11 32 33 15 34 35 14 36 37 38 39 40 16 41 42 17 43 44 18 45 46 47 48 49 50 51 52 1.3972 1.4702 1.0181 1.3139 1.4715 1.5574 1.5569 1.5428 1.1071 1.5448 1.1115 1.1098 1.543 1.109 1.1097 1.5452 1.1088 1.1102 1.544 1.1098 1.1095 1.1054 1.1064 1.105 1.5495 1.1046 1.1082 1.5445 1.1101 1.1069 1.5466 1.1119 1.1162 1.1068 1.1064 1.1056 1.5439 1.1078 1.1103 1.5444 1.1095 1.1104 1.5434 1.1107 1.1078 1.1066 1.1058 1.1065 1.1066 1.1071 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 7 7 10 7 4 4 4 5 5 7 3 3 3 6 6 20 3 3 3 9 9 22 4 4 4 8 8 24 1 1 2 6 6 6 13 13 26 5 5 5 29 29 30 1 1 1 11 11 32 10 10 10 15 15 34 2 2 2 14 14 36 8 8 8 38 38 39 12 12 12 16 16 41 11 11 11 17 17 43 14 14 14 18 18 45 15 15 15 47 47 48 16 16 16 50 50 51 1 1 1 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 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 17 17 17 17 17 17 18 18 18 18 18 18 10 28 28 12 5 7 19 7 19 19 6 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 2 3 3 13 26 27 26 27 27 29 30 31 30 31 31 11 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 122.895 117.9253 118.7358 123.4167 111.2827 112.1963 107.1693 111.7282 107.0039 107.1218 113.9874 110.2003 108.1122 109.1213 109.378 105.7074 113.5318 108.0846 109.7182 109.678 109.3694 106.1929 113.0628 109.358 109.3816 109.2521 109.3889 106.164 118.1514 113.7283 128.1169 112.7931 109.1025 109.419 109.4235 109.6438 106.2457 111.1295 111.0274 110.932 107.8405 108.0417 107.7238 113.8956 107.3691 108.0961 108.8046 109.9709 108.5574 114.0551 108.2285 108.0236 109.3848 110.1427 106.7324 109.9044 109.0682 114.3913 108.479 108.1792 106.6313 110.8389 111.0035 111.601 107.5546 107.8387 107.8354 112.9861 108.3771 108.9543 109.3586 109.6527 107.3486 112.7229 109.2132 109.4423 109.2006 109.5216 106.5499 112.9247 109.2271 108.358 109.6194 109.9614 106.5415 110.7993 111.6449 111.005 107.8836 107.5098 107.8282 110.8413 111.1159 111.6025 107.5387 107.7923 107.7746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 28 28 7 7 7 28 28 28 12 12 7 7 7 5 5 5 7 7 7 19 19 19 4 4 4 7 7 7 19 19 19 4 4 5 5 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 1 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 12 12 12 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 14 14 14 45 45 45 46 46 1 1 1 1 1 1 1 1 1 1 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 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 8 8 8 8 8 8 8 8 8 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 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 7 7 7 7 10 10 10 10 10 10 7 7 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 3 2 3 11 32 33 11 32 33 1 3 14 36 37 6 20 21 6 20 21 6 20 21 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 8 24 25 8 24 25 8 24 25 29 30 31 29 30 31 29 30 31 13 26 27 13 26 27 13 26 27 38 39 40 38 39 40 38 39 40 15 34 35 15 34 35 15 34 35 17 43 44 17 43 44 17 43 44 16 41 42 16 41 42 16 41 42 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 2.923 -177.6943 175.1714 -5.4458 80.8466 -39.6831 -156.6209 -91.3421 148.1282 31.1904 177.5541 -1.7277 147.11 -94.0855 25.2051 -178.1227 58.8014 -56.2767 55.8596 -67.2164 177.7056 -61.454 175.4701 60.392 176.3137 54.4049 -60.9789 -57.4102 -179.319 65.2973 59.544 -62.3649 -177.7486 61.1923 -119.4995 -64.5829 114.7253 178.5342 -2.1576 -179.3968 -57.43 58.4439 -55.7354 66.2313 -177.8947 59.4584 -178.5748 -62.7009 -179.0161 -58.9868 60.7642 -57.9979 62.0314 -178.2175 58.0843 178.1137 -62.1353 178.9785 57.1572 -58.6924 56.9523 -64.869 179.2814 -58.8663 179.3124 63.4628 -59.6177 59.8435 -179.8331 62.0222 -178.5166 -58.1932 178.1795 -62.3593 57.9641 63.6213 -174.3942 -59.1858 -176.657 -54.6724 60.5359 -57.8767 64.1078 179.3162 -179.0241 -57.4552 58.8343 59.6298 -178.8013 -62.5118 -57.3802 64.1887 -179.5217 -66.1514 55.2038 171.7113 174.6827 -63.9622 52.5454 59.3822 -179.2627 -62.7551 179.6705 -58.0802 57.6055 58.872 -178.8787 -63.1931 -58.5846 63.6647 179.3504 59.6554 179.9303 -59.7247 -61.9207 58.3542 178.6992 -178.2477 -57.9728 62.3721 -59.6248 59.8917 -179.7841 178.3461 -62.1374 58.1867 61.5351 -178.9483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:13,17,18,9,8,15,16,5,6,11,14,4,10,12,3,7,1,2/CRV:16.3,18.2/rA:52NN2CCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s6;s5;s1;s10;s2;s8;s12;s11;s14;s15;s16;s3;s4;s4;s5;s5;s6;s6;s8;s8;s1;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3406641 0.2845404 0.2557711 -9.90069 -9.89366 -9.88842 -9.88782 -9.88676 -9.88569 -9.87928 -9.87834 -9.87606 -9.87585 -9.87573 -9.87045 -9.86984 -0.85662 -0.78827 -0.74019 -0.71422 -0.70543 -0.70243 -0.66333 -0.64877 -0.63489 -0.60833 -0.57177 -0.55903 -0.54682 -0.53119 -0.51995 -0.51436 -0.50778 -0.47188 -0.44883 -0.42351 -0.42142 -0.40105 -0.39956 -0.38913 -0.38631 -0.37926 -0.37571 -0.37322 -0.36926 -0.36695 -0.36310 -0.35702 -0.33264 -0.33014 -0.32624 -0.32016 -0.31619 -0.31365 -0.31055 -0.30398 -0.29834 -0.29501 -0.29356 -0.28970 -0.28390 -0.27797 -0.27653 -0.27360 -0.26928 -0.26716 -0.26657 -0.24648 -0.17441 -0.17211 0.00009 0.04466 0.05971 0.07885 0.08272 0.09388 0.09868 0.10088 0.11014 0.11696 0.11812 0.12654 0.12773 0.13632 0.13871 0.14214 0.14354 0.14748 0.15189 0.15850 0.16234 0.16490 0.16957 0.17076 0.17290 0.17398 0.17996 0.18399 0.18504 0.18837 0.19034 0.19216 0.19351 0.19656 0.20259 0.20731 0.20923 0.21279 0.21539 0.21934 0.22254 0.22545 0.22895 0.23031 0.23231 0.24483 0.24811 0.25592 0.25914 0.26349 0.26568 0.27508 0.28268 0.28448 0.28715 0.29129 0.29955 0.30243 0.30768 0.32261 0.32558 0.33170 0.33534 0.34687 0.35283 0.35508 0.36522 0.36921 0.37057 0.38556 0.38792 0.39114 0.39978 0.41202 0.41405 0.42841 0.43339 0.43847 0.45175 0.45829 0.46098 0.46753 0.48121 0.48588 0.49510 0.50036 0.51373 0.51491 0.51977 0.53563 0.55601 0.56289 0.57196 0.57892 0.59274 0.62142 0.62307 0.64035 0.65918 0.69790 0.71964 0.73581 0.74822 0.80594 0.83224 0.84944 0.85993 0.88028 0.89718 0.89870 0.92236 0.92529 0.94301 0.95874 0.96733 0.97397 0.98102 1.00051 1.00907 1.02441 1.02783 1.03606 1.05136 1.05822 1.07810 1.07908 1.08299 1.08618 1.09426 1.10792 1.11495 1.11807 1.12186 1.13467 1.14178 1.14377 1.16041 1.16775 1.17353 1.18508 1.20865 1.21398 1.21893 1.23298 1.24800 1.24943 1.28598 1.30354 1.33815 1.36926 1.38132 1.39631 1.42915 1.44915 1.47519 1.55895 1.57209 1.62078 22.46284 22.50505 22.51998 22.55988 22.59658 22.60479 22.61337 22.62778 22.66190 22.66336 22.67602 22.68191 22.68781 22.69762 22.70032 22.72316 31.53928 31.63420 1 2 3 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0.01369 -0.01472 0.00041 0.02914 0.00508 -0.16643 0.09372 -0.23710 0.29200 -0.00035 -0.41362 0.16758 -0.44721 -0.23869 -0.03701 -0.21172 -0.40517 -0.26600 -0.21655 0.32741 -0.00929 0.17209 0.13611 -0.03783 0.26404 -0.23435 0.07562 -0.35791 0.16816 -0.54402 0.23465 -0.15584 0.87069 1.06029 -0.70763 0.40284 0.35785 0.12796 0.21427 0.32795 -0.37971 0.26115 -0.05037 -0.01757 -0.23970 0.03065 -0.61410 0.31168 -0.13568 0.80276 -0.63812 -0.13588 -0.34916 0.04217 -0.22757 0.28180 0.16653 -0.13964 -0.00242 -0.00675 0.04541 0.12257 -0.01589 0.08568 -0.01093 -0.02027 0.13888 -0.21578 0.15380 0.17305 -0.16464 0.22922 0.14937 0.18619 -0.05585 0.15507 -0.23362 -0.23104 -0.30696 0.26748 -0.53330 0.09103 0.16764 0.06912 -0.21444 -0.04356 0.32369 0.28625 -0.27047 0.18442 0.26419 -0.09683 0.27770 -0.15296 0.13243 0.02274 0.03808 0.37733 -0.01619 0.06425 0.35890 -0.40363 -0.15758 -0.02370 -0.07009 0.06458 0.19556 -0.37557 -0.62136 -0.02851 0.42938 -0.51273 -0.36028 0.12065 -0.18248 -0.44892 0.45586 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0.00775 -0.03438 0.02366 -0.02109 -0.01838 -0.04455 0.03716 -0.10569 -0.02305 0.00645 -0.00349 0.03249 0.04975 0.08395 -0.04520 0.00927 -0.01401 0.00640 -0.00193 0.00111 -0.00260 -0.01332 0.02425 -0.01034 0.00860 -0.00819 -0.00720 -0.00081 0.00129 -0.00987 -0.03772 0.01896 0.01645 0.01073 0.01071 -0.06144 0.01621 0.03431 -0.03024 0.00120 0.01186 0.04934 -0.00426 0.03399 -0.01953 -0.00570 -0.00328 -0.01054 -0.01088 -0.05217 0.04203 -0.00850 -0.01633 -0.03118 0.00250 -0.04978 -0.01481 0.00776 0.01606 0.00049 -0.04173 0.03513 0.01507 0.00705 0.01429 0.01062 0.00624 -0.00531 -0.00276 0.01794 0.00600 -0.02462 0.02556 0.06443 -0.00041 -0.01268 0.05128 -0.03692 -0.01134 0.03388 -0.04225 0.05616 -0.04642 0.01246 0.10136 0.00376 0.04038 0.01057 -0.01818 -0.01669 0.00773 0.02175 -0.01275 0.03316 -0.00478 -0.00744 -0.00077 0.00495 -0.00794 0.01375 0.01928 0.02946 -0.02553 0.02668 -0.00906 -0.01027 0.00976 -0.03050 0.03285 -0.03923 -0.01773 0.01349 0.05607 0.06732 0.00344 0.00325 -0.02286 -0.02543 -0.04033 0.07090 0.00041 -0.01022 0.00524 0.04118 -0.10243 0.09838 0.08483 0.00451 0.06882 0.08678 -0.15574 -0.00714 -0.13418 0.12659 0.04944 0.04331 -0.03291 0.02592 0.08925 -0.07548 0.09888 0.17771 -0.12792 -0.07305 -0.65656 -0.13707 -0.78818 -0.01657 0.44720 -0.21354 0.07934 0.02525 0.12215 0.04656 0.28562 -0.01763 0.11765 -0.28609 -0.02803 0.18691 -0.40297 0.24639 -0.27378 -0.41806 -0.13971 0.13038 -0.07803 0.03920 -0.04574 0.05857 -0.21125 -0.06056 -0.03063 -0.01047 0.08303 0.00379 0.00853 0.01523 0.00473 0.00072 -0.00450 0.00571 -0.00281 0.00315 -0.00180 0.00514 0.00214 0.00059 -0.00223 -0.00072 -0.00036 0.00202 -0.00299 0.00032 0.00002 0.00022 0.00010 0.00117 0.00005 0.00015 -0.00001 0.00002 -0.00010 0.00008 0.00008 -0.00019 0.00004 0.00008 0.00056 0.00000 0.00331 -0.00316 -0.00243 0.00201 -0.00228 0.00135 -0.00115 -0.00061 -0.00834 0.01058 0.00265 0.01081 -0.01467 -0.00330 -0.00846 -0.01101 -0.00423 -0.01523 -0.00219 0.00170 -0.00233 -0.00022 -0.00298 0.01301 0.00153 -0.00139 0.02334 0.01367 0.01431 0.10039 -0.00677 -0.04759 0.02539 -0.00856 -0.00194 0.00430 -0.08454 -0.05181 0.00609 -0.02624 0.02602 -0.00891 -0.03507 -0.04391 0.03345 -0.08888 -0.02619 0.00594 0.00429 0.01865 0.04357 0.08143 -0.05240 0.01358 -0.02302 0.03619 -0.02174 -0.06659 0.04411 -0.16993 0.34613 0.10003 -0.21824 -0.08288 -0.08915 -0.05067 0.06048 -0.29726 -0.60788 0.13237 0.01725 0.28389 0.15922 -0.44989 0.27616 0.18773 -0.05752 0.31160 0.20093 0.75610 0.12938 0.43468 0.02252 0.10349 -0.22471 -0.02680 -0.26549 -0.67070 0.52659 0.19510 -0.20900 -0.34073 0.11103 -0.74952 -0.12005 0.05948 0.38606 -0.09029 -0.80644 0.61857 0.19152 0.09824 0.57925 0.29057 -0.04452 -0.07838 0.28206 0.25097 -0.34704 -0.16360 0.27877 0.02779 -0.09835 0.12486 0.30556 -0.27046 0.02716 0.01791 -0.64517 0.46400 -0.36050 -0.01189 0.91044 0.07967 0.43476 0.01457 -0.22319 -0.12285 0.09752 0.27945 0.06651 0.48298 -0.07639 -0.15045 0.07421 0.08983 -0.06372 0.50730 0.17525 0.20095 -0.34662 0.39215 -0.30788 0.29003 -0.13134 -0.42072 0.35367 -0.69870 0.16555 0.12967 0.39454 0.50618 -0.38064 0.38180 -0.02609 -0.04760 -0.14760 0.49331 -0.08551 -0.17623 -0.36253 0.05954 0.45403 -0.63365 -0.37892 0.10777 -0.16618 -0.48745 0.60773 0.02851 0.64627 -0.52334 -0.11434 -0.14773 0.19241 -0.11665 -0.19879 0.08233 -0.22346 -0.35869 0.21244 0.11039 1.20722 0.33745 1.64182 0.07959 -0.88836 0.49806 -0.21844 0.01122 -0.30067 0.02047 -0.63034 0.07755 -0.12498 0.49487 0.00982 -0.46623 0.37566 -0.14803 0.56671 0.40825 0.32398 0.18875 -0.07890 0.03874 0.03406 0.23554 0.13336 0.00509 -0.01149 0.00363 -0.22815 -0.02775 -0.04456 -0.07890 -0.01452 0.00236 0.02770 -0.03657 0.02146 -0.03465 0.01595 -0.09514 -0.03586 -0.00586 -0.03321 -0.00142 -0.00496 -0.01647 0.00892 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 52 H 1S 2S 1 -1.2308 0.4364 1.5358 2.0159 -113.6412 -117.5320 -118.4886 0.2679 3.3596 3.4096 2.9128 -0.9781 -1.9347 0.2679 3.3596 3.4096 8.2167 5.9125 4.3826 1.5431 4.3392 -3.0140 -5.5645 -3.9617 0.2931 -0.8824 -3011.2873 -2837.7682 -2048.5632 -228.1589 19.1868 -218.5687 167.3658 31.6612 167.7384 -998.5131 -848.2806 -819.0566 48.1407 5.3816 -64.7335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:13,17,18,9,8,15,16,5,6,11,14,4,10,12,3,7,1,2/CRV:16.3,18.2/rA:52NN2CCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s6;s5;s1;s10;s2;s8;s12;s11;s14;s15;s16;s3;s4;s4;s5;s5;s6;s6;s8;s8;s1;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999371 0.2784024 0.2456419 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= 243 243 244 244 244 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 15576 NPrTT= 75946 LenC2= 14289 LenP2D= 44082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.06D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 243 243 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -738.021689391931 -738.171500603230 -0.149811211299 -738.499568877923 -0.328068274693 -738.457252209525 0.042316668398 -738.551441372850 -0.094189163325 -738.553029072450 -0.001587699600 -738.553132933012 -0.000103860562 -738.553146338633 -0.000013405621 -738.553153191406 -0.000006852773 -738.553154855570 -0.000001664164 -738.553154303235 0.000000552335 -738.553154972480 -0.000000669245 -738.553154988229 -0.000000015749 -738.553154988791 -0.000000000562 -738.553154988846 -0.000000000055 -738.553154988873 -0.000000000027 -738.553154989 16 7.348530108743e+02 -4.680528814229e+03 1.723545046654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206142 IEndB= 206142 NGot= 402653184 MDV= 402525435 LenX= 402525435 LenY= 402463490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.84237761e-01 1.71676355e-01 6.04227397e-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 52 7 7 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 0.008154004 -0.014064978 0.007685806 0.006256929 -0.004121371 -0.003174869 0.003666971 0.001685837 0.002993592 0.002926580 -0.001832018 0.000941789 -0.002532997 0.005126341 0.000204749 -0.003808443 0.001270666 0.002244432 -0.010267845 0.007275485 -0.003552972 0.000440502 -0.000576821 0.000558494 0.001499322 0.003683513 -0.006739056 0.009664088 0.007622646 -0.012678481 0.003896702 -0.000922795 0.000347917 0.000800796 0.001749835 -0.010813233 -0.004191486 -0.002767920 0.003487692 0.002926307 0.002068655 -0.002044211 -0.001185883 0.000857595 -0.000865242 -0.003457267 -0.000776370 -0.001243240 -0.004390123 -0.001413643 0.002879782 -0.001853726 -0.002588637 0.003417591 -0.010444215 0.002917992 -0.003940063 -0.002454235 0.000449478 -0.000459318 0.000694862 0.000085119 0.000013000 0.000458089 -0.000312408 0.001997285 0.000476333 -0.001649881 0.000413395 -0.000975273 0.000882805 0.000047330 0.000322564 0.000938935 0.001129574 -0.000530353 0.000418595 -0.001616858 0.000831125 0.000915030 0.000601827 -0.001399125 0.006140423 -0.000557780 0.000377273 0.006377729 -0.001705201 0.005277158 -0.001199817 0.005275547 0.000008464 -0.002716250 -0.003038276 -0.005207690 0.003046789 0.007627524 0.000137234 -0.002305844 0.001647462 -0.002105940 -0.000191358 -0.001962778 -0.000701282 0.002208340 -0.000441183 -0.001311702 -0.001760257 0.002991121 0.002938384 -0.002988086 -0.000471501 -0.000718657 -0.003019266 -0.005516521 0.005923870 -0.001295074 0.003121882 -0.005282330 -0.001876297 0.004244466 -0.000973873 0.002277120 0.000149595 0.002418450 0.000163047 0.002587096 -0.000076742 0.000410125 0.001400476 -0.000539615 0.000208867 -0.001597094 0.001442679 0.001716336 0.000944560 0.001295939 -0.000122870 -0.000653537 0.005165004 -0.001492143 0.004233432 -0.006264213 -0.000969049 0.003542038 0.000202083 -0.003491961 -0.005606803 -0.001472921 -0.003907356 -0.005167696 0.007020226 0.000633525 0.000966659 -0.003076004 -0.002768358 0.006149798 0.014064978 0.003763074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -738.562311153761 -738.562337616587 -0.000026462826 -738.562335777426 0.000001839160 -738.562681633015 -0.000345855589 -738.562683123743 -0.000001490728 -738.562682996974 0.000000126769 -738.562683225060 -0.000000228086 -738.562683271022 -0.000000045962 -738.562683271109 -0.000000000088 -738.562683271147 -0.000000000037 -738.562683271221 -0.000000000075 -738.562683271 11 7.344049066712e+02 -4.622375343499e+03 1.694872766439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206142 IEndB= 206142 NGot= 402653184 MDV= 402525435 LenX= 402525435 LenY= 402463490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -13.997001 -13.948098 -9.949890 -9.913445 -9.903528 -9.901882 -9.895746 -9.894901 -9.888394 -9.884987 -9.884977 -9.878422 -9.878306 -9.877442 -9.876581 -9.873079 -9.871682 -9.868951 -0.857244 -0.782670 -0.735165 -0.707154 -0.699640 -0.693199 -0.660086 -0.646130 -0.630705 -0.606520 -0.570983 -0.555345 -0.546705 -0.530954 -0.514431 -0.511347 -0.503650 -0.474231 -0.449792 -0.421189 -0.416971 -0.399725 -0.396688 -0.384264 -0.381837 -0.374858 -0.373691 -0.371163 -0.367957 -0.362964 -0.360404 -0.354498 -0.331521 -0.327257 -0.324660 -0.317891 -0.315448 -0.309649 -0.308302 -0.301101 -0.297920 -0.294139 -0.287100 -0.283682 -0.279975 -0.275221 -0.275142 -0.272641 -0.269683 -0.266267 -0.262969 -0.247715 -0.170808 -0.165038 0.004758 0.048454 0.062743 0.081377 0.086887 0.093530 0.097999 0.108469 0.109505 0.114312 0.119803 0.124326 0.128531 0.133559 0.136772 0.140823 0.144167 0.147231 0.154349 0.160208 0.163510 0.164681 0.169717 0.172334 0.173096 0.174939 0.178362 0.179206 0.184406 0.187451 0.188593 0.190547 0.191126 0.193923 0.199664 0.205072 0.205434 0.208364 0.211792 0.217125 0.217809 0.220889 0.224702 0.227158 0.236783 0.237941 0.245459 0.248669 0.255093 0.259475 0.265290 0.267409 0.275083 0.282738 0.290132 0.294690 0.296204 0.302529 0.310381 0.315109 0.316040 0.321124 0.322397 0.332454 0.339195 0.349885 0.356772 0.356874 0.365043 0.370435 0.380248 0.381972 0.387256 0.396274 0.404426 0.416403 0.421945 0.425603 0.430875 0.436380 0.441395 0.443233 0.465964 0.480207 0.487055 0.487943 0.493648 0.501567 0.510619 0.514655 0.540939 0.546875 0.556181 0.581652 0.586385 0.592246 0.625114 0.632185 0.657585 0.711244 0.726756 0.740199 0.769504 0.811875 0.824377 0.836437 0.846526 0.874080 0.887803 0.892223 0.911406 0.925284 0.939895 0.942434 0.958265 0.972232 0.982060 0.988729 0.997281 1.019866 1.022960 1.027296 1.041622 1.052767 1.069953 1.074162 1.079616 1.083733 1.091239 1.094503 1.100771 1.108055 1.112604 1.120003 1.133199 1.138804 1.143850 1.152479 1.168444 1.174398 1.186914 1.191708 1.210051 1.218974 1.224624 1.244941 1.249680 1.283196 1.304430 1.326310 1.352299 1.367317 1.395205 1.432363 1.464156 1.549953 1.567609 1.612167 22.458807 22.504585 22.524137 22.554444 22.592615 22.603667 22.619899 22.622789 22.651209 22.656041 22.664394 22.668244 22.682420 22.688151 22.697114 22.715784 31.538069 31.632245 22.045822 22.046161 15.957102 15.959062 15.957065 15.958515 15.958360 15.957626 15.958804 15.957691 15.959032 15.957269 15.957657 15.957711 15.957817 15.958843 15.957834 15.957754 1.826531 1.868241 1.359646 1.352057 1.372266 1.408205 1.376123 1.454050 1.463928 1.436379 1.481268 1.442646 1.424127 1.327352 1.257481 1.272868 1.307618 1.397149 1.060902 1.162543 0.916736 0.924673 1.013243 1.090059 1.068081 1.093168 1.056600 1.034146 1.012513 1.036347 1.111688 1.076425 1.116889 1.166342 1.257996 1.130565 1.174528 1.113031 1.101538 1.268014 1.209499 1.105623 1.175536 1.226783 1.198640 1.129093 1.122260 1.163931 1.337662 1.253598 1.081116 1.450831 1.755180 1.758610 1.820662 1.180498 0.903730 1.056295 1.018789 1.039754 1.026382 1.032962 1.029265 1.011735 1.018319 1.074653 0.985348 1.203195 1.194290 1.133164 1.131405 1.142358 1.154904 1.075122 1.151942 1.143748 1.171322 1.239902 1.230985 1.118252 1.046863 1.169214 1.169097 0.957334 1.195713 0.905239 1.175074 1.234265 1.047189 1.197189 1.212344 1.057621 1.199067 1.363053 1.343551 1.246258 1.303322 1.206255 1.362199 1.410985 1.375181 1.352261 1.466266 1.592951 1.411601 1.317230 1.396028 1.331009 1.459870 1.443824 1.478617 1.393100 1.468032 1.745129 1.619296 1.475314 1.212249 1.474043 1.808186 1.564825 1.575370 1.404942 1.567791 1.861005 1.823820 1.808561 1.769951 1.868306 2.292079 1.854131 2.152561 1.824731 2.244360 1.848909 2.117792 2.198243 2.467342 2.126576 2.373465 2.380110 2.331965 2.093115 1.889645 2.136213 2.150302 2.229150 2.184170 1.829502 2.700010 2.108464 2.260814 1.855395 1.987299 2.055197 2.128851 2.155691 2.095042 2.503408 2.382642 2.431700 2.933144 2.815088 2.954409 2.989176 2.906378 2.974114 3.089936 2.958197 2.976614 2.864496 2.975316 2.878014 2.950587 2.787130 3.031948 2.872822 2.714567 2.617273 2.604494 2.620841 2.641374 2.811676 2.700518 2.591302 2.661492 2.724666 2.627306 2.594848 2.645663 2.670825 2.823688 2.646762 2.741567 2.599296 2.687622 2.677706 2.657024 2.658455 2.732826 2.591434 2.754523 2.786115 2.673543 2.762581 2.719906 2.842608 2.918056 2.857807 2.909434 2.931754 3.616189 4.183243 57.413487 57.414711 57.414040 57.411632 57.406638 57.404463 57.406824 57.404826 57.391221 57.389515 57.386918 57.386052 57.378145 57.376591 57.374948 57.377899 80.070564 80.069555 7.344049066712D+02 PT10737.200S Sat Jan 6 02:29:44 2018 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|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|52 H 1S|2S 1.15930 0.83094 0.83027 0.77425 0.95069 1.10829 1.00506 0.10604 0.39999 0.18084 1.15964 0.83043 0.86655 0.76018 0.90727 0.98578 1.05640 -0.06820 0.27627 0.28568 1.17428 0.81398 0.71947 0.58800 0.89716 0.86758 0.87003 0.10628 0.00385 0.04145 1.17429 0.81413 0.72074 0.65386 0.88167 0.88452 0.89552 0.14395 0.12527 0.19689 1.17429 0.81419 0.72352 0.62707 0.89086 0.85800 0.91187 0.12328 0.11631 0.16161 1.17427 0.81416 0.72220 0.62670 0.89193 0.87454 0.90132 0.11111 0.08454 0.12704 1.17447 0.81406 0.76870 0.36335 0.84832 0.82692 0.84630 -0.06181 0.16754 0.13458 1.17428 0.81425 0.72309 0.60977 0.88672 0.87555 0.90003 0.14641 0.07719 0.16178 1.17421 0.81432 0.72417 0.69283 0.88219 0.92556 0.91687 0.15129 0.21683 0.21633 1.17433 0.81423 0.73105 0.64441 0.95515 0.82519 0.84388 0.21608 0.10071 0.13605 1.17429 0.81422 0.72592 0.60309 0.88268 0.87475 0.90774 0.10776 0.09980 0.16589 1.17433 0.81416 0.73243 0.65902 0.82053 0.90092 0.91154 0.09464 0.12051 0.21078 1.17422 0.81430 0.72510 0.68439 0.92305 0.87653 0.92068 0.23051 0.14370 0.22671 1.17431 0.81419 0.72714 0.60622 0.90053 0.86855 0.88834 0.16564 0.09485 0.11438 1.17428 0.81427 0.72500 0.59925 0.88253 0.87513 0.90479 0.11966 0.10254 0.14793 1.17428 0.81427 0.72606 0.59502 0.90997 0.87518 0.87867 0.17058 0.06937 0.12023 1.17423 0.81434 0.72625 0.67854 0.92136 0.87905 0.91864 0.22312 0.14593 0.22106 1.17422 0.81433 0.72582 0.68015 0.91641 0.88431 0.91895 0.22112 0.15139 0.22244 0.51005 0.30132 0.51693 0.30444 0.51370 0.27425 0.51545 0.28444 0.51260 0.27265 0.51511 0.27948 0.51523 0.28115 0.51518 0.29209 0.51488 0.28711 0.50522 0.22149 0.51515 0.27033 0.51588 0.27951 0.51357 0.23934 0.50535 0.25051 0.51378 0.28712 0.51314 0.29711 0.50986 0.26137 0.51175 0.28166 0.51640 0.32655 0.51569 0.25952 0.51492 0.26925 0.51561 0.26531 0.51018 0.28083 0.51489 0.30290 0.51743 0.29523 0.51489 0.28722 0.51566 0.30454 0.51550 0.26776 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0.14811 0.22192 1.17427 0.81436 0.72448 0.68957 0.90591 0.87708 0.91485 0.21345 0.15124 0.23181 0.51662 0.27794 0.51453 0.31346 0.51333 0.28723 0.51414 0.28196 0.51470 0.30086 0.51309 0.27710 0.51292 0.30345 0.51401 0.29401 0.51414 0.29319 0.50103 0.21437 0.51120 0.27712 0.51081 0.28112 0.51021 0.24688 0.50963 0.24592 0.51549 0.29249 0.51267 0.30106 0.51111 0.26240 0.51395 0.27756 0.51494 0.32544 0.51038 0.27696 0.51085 0.27798 0.51143 0.27376 0.51198 0.28790 0.51347 0.31241 0.51429 0.28775 0.51421 0.29911 0.51398 0.30971 0.51262 0.27438 0.51038 0.27895 0.51142 0.27632 0.51070 0.28070 0.51073 0.27884 0.51107 0.28556 0.51148 0.27741 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 52 N N 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 -0.372408 -0.087484 -0.140098 -0.428867 -0.386892 -0.324056 0.145252 -0.357696 -0.701791 -0.415161 -0.339333 -0.430440 -0.698370 -0.351097 -0.350115 -0.328097 -0.687539 -0.697009 0.205438 0.172010 0.199443 0.203898 0.184441 0.209807 0.183636 0.191987 0.192676 0.284600 0.211682 0.208069 0.242907 0.244452 0.192019 0.186272 0.226487 0.208490 0.159620 0.212661 0.211173 0.214807 0.200122 0.174115 0.197955 0.186681 0.176312 0.213000 0.210677 0.212258 0.208596 0.210425 0.203378 0.211105 0.00000 -6.19809713e-01 6.60937286e-01 2.73565959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5754 1.6799 0.6953 2.4057 -115.6049 -115.8699 -115.9854 -0.1511 4.2754 1.3776 0.2152 -0.0499 -0.1653 -0.1511 4.2754 1.3776 4.7452 18.8162 -11.9480 -2.2107 9.3717 -3.6071 -5.9059 1.1353 -5.1972 3.4417 -2961.8717 -3236.8732 -2211.5833 -69.0377 67.1619 -60.4347 103.7892 77.5030 111.4906 -1056.2234 -861.9048 -903.5216 23.9376 22.3880 -27.0685 0 -738.5626833 2.884E-9 5.653E-6 0.1599917,-0.0370709,-0.1229208,-0.1123682,3.178632,1.0242166 C01 [X(C16H34N2)] -0.6198097 0.6609373 0.273566 @ -0.000003640 0.000017547 0.000022147 0.000003405 -0.000010373 -0.000007000 -0.000002414 -0.000010046 0.000012802 0.000005051 0.000002844 -0.000003133 -0.000004831 0.000006607 -0.000005536 0.000001682 -0.000002654 -0.000001580 -0.000010327 0.000006688 -0.000012865 -0.000007500 -0.000001129 0.000003456 0.000015439 0.000005547 0.000001531 -0.000001837 -0.000005730 -0.000000839 -0.000001010 -0.000008546 -0.000002911 -0.000006276 0.000000432 0.000008104 -0.000001174 -0.000005523 0.000005450 0.000006637 -0.000008453 -0.000009860 0.000000063 0.000002601 -0.000002536 -0.000008228 0.000001104 -0.000001565 -0.000006623 0.000001819 0.000003784 0.000002360 -0.000012652 -0.000004872 0.000002410 -0.000004192 0.000005093 0.000008226 -0.000001174 0.000003038 -0.000001033 -0.000000323 0.000003624 0.000009611 -0.000007009 -0.000003378 0.000007635 0.000005411 0.000006840 -0.000004568 0.000002610 0.000002995 -0.000002264 0.000000507 -0.000002848 0.000005077 0.000001991 0.000005286 0.000007647 -0.000001490 -0.000002045 0.000012979 -0.000005764 -0.000002857 0.000007433 -0.000004236 -0.000000417 -0.000002153 0.000001074 -0.000002334 0.000000529 0.000003583 0.000005029 0.000000652 0.000008099 -0.000001509 -0.000002616 0.000003715 0.000000251 -0.000005506 0.000002640 0.000006626 -0.000003780 0.000004716 -0.000006994 0.000001308 0.000000576 0.000000333 0.000002863 0.000008421 -0.000001981 0.000001442 0.000005653 0.000004704 -0.000004397 -0.000000819 -0.000002308 0.000003932 -0.000002027 -0.000002012 -0.000001161 -0.000004352 -0.000002557 -0.000009509 -0.000006681 -0.000002096 -0.000000504 0.000003074 0.000000824 -0.000001652 0.000002865 0.000001262 -0.000000914 -0.000001679 -0.000003249 0.000010030 -0.000000444 -0.000002453 -0.000006257 0.000003728 -0.000006575 0.000000483 0.000002807 -0.000000404 -0.000005592 0.000007628 0.000003953 -0.000004610 -0.000002892 0.000003051 -0.000006568 -0.000006238 -0.000006701 0.000000049 0.000000139 -0.000004772 220.18459999999993 AuxInfo=1/0/N:13,17,18,9,8,15,16,5,6,11,14,4,10,12,3,7,1,2/CRV:16.3,18.2/rA:52NN2CCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s6;s5;s1;s10;s2;s8;s12;s11;s14;s15;s16;s3;s4;s4;s5;s5;s6;s6;s8;s8;s1;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000229098 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H34N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:13,17,18,9,8,15,16,5,6,11,14,4,10,12,3,7,1,2/CRV:16.3,18.2/rA:52NN2CCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s6;s5;s1;s10;s2;s8;s12;s11;s14;s15;s16;s3;s4;s4;s5;s5;s6;s6;s8;s8;s1;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29596.inp" -scrdir="/scratch/" chk=000229098-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 000229098 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000212 0.000055 0.077490 0.024039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.743369e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1454.5349803232 248 568 248 72 72 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 52 52 52 1.00e+00 60 F C16H34N2 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 0 220.18459999999993 AuxInfo=1/0/N:13,17,18,9,8,15,16,5,6,11,14,4,10,12,3,7,1,2/CRV:16.3,18.2/rA:52NN2CCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s6;s5;s1;s10;s2;s8;s12;s11;s14;s15;s16;s3;s4;s4;s5;s5;s6;s6;s8;s8;s1;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999371 0.2784024 0.2456419 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= 15576 NPrTT= 75946 LenC2= 14289 LenP2D= 44082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.06D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -738.039355540185 -738.174496026760 -0.135140486575 -738.491104956733 -0.316608929973 -737.836720300541 0.654384656192 -738.475322548182 -0.638602247641 -738.562254741854 -0.086932193672 -738.562392987495 -0.000138245641 -738.562517048472 -0.000124060977 -738.562522692793 -0.000005644321 -738.562635466548 -0.000112773755 -738.562637083566 -0.000001617018 -738.562636773442 0.000000310125 -738.562637142847 -0.000000369406 -738.562637161816 -0.000000018969 -738.562637162110 -0.000000000293 -738.562637162188 -0.000000000078 -738.562637162179 0.000000000009 -738.562637162 17 7.344049642838e+02 -4.622375253296e+03 1.694872671527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206566 IEndB= 206566 NGot= 402653184 MDV= 402525011 LenX= 402525011 LenY= 402463066 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652412 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= 830000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 2.28D+02 8.09D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 7.28D+01 2.44D+00. 156 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 6.41D-02 1.27D-02. 155 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 8.36D-06 1.93D-04. 54 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.37D-10 1.08D-06. 3 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.01D-14 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 680 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.285 0.546 196.825 -0.537 3.307 176.674 270.240 -0.303 332.376 -11.470 11.475 285.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7659.300S Sat Jan 6 03:01:58 2018 -13.99700 -13.94810 -9.94989 -9.91344 -9.90353 -9.90188 -9.89575 -9.89490 -9.88840 -9.88499 -9.88498 -9.87842 -9.87831 -9.87744 -9.87658 -9.87308 -9.87168 -9.86895 -0.85724 -0.78267 -0.73517 -0.70716 -0.69964 -0.69320 -0.66009 -0.64613 -0.63071 -0.60652 -0.57098 -0.55534 -0.54671 -0.53096 -0.51443 -0.51135 -0.50365 -0.47423 -0.44979 -0.42119 -0.41697 -0.39972 -0.39669 -0.38426 -0.38184 -0.37486 -0.37369 -0.37116 -0.36796 -0.36296 -0.36040 -0.35450 -0.33152 -0.32726 -0.32466 -0.31789 -0.31545 -0.30965 -0.30830 -0.30110 -0.29792 -0.29414 -0.28710 -0.28368 -0.27998 -0.27522 -0.27514 -0.27264 -0.26968 -0.26627 -0.26297 -0.24772 -0.17080 -0.16504 0.00475 0.04845 0.06273 0.08137 0.08688 0.09351 0.09800 0.10846 0.10950 0.11431 0.11980 0.12432 0.12851 0.13355 0.13677 0.14081 0.14415 0.14722 0.15434 0.16020 0.16350 0.16467 0.16971 0.17233 0.17310 0.17493 0.17836 0.17920 0.18441 0.18745 0.18859 0.19054 0.19113 0.19392 0.19966 0.20507 0.20543 0.20835 0.21179 0.21712 0.21780 0.22089 0.22469 0.22714 0.23678 0.23794 0.24545 0.24866 0.25509 0.25947 0.26529 0.26740 0.27506 0.28273 0.29012 0.29468 0.29619 0.30252 0.31036 0.31511 0.31603 0.32111 0.32240 0.33244 0.33919 0.34989 0.35677 0.35687 0.36503 0.37043 0.38024 0.38197 0.38725 0.39627 0.40443 0.41640 0.42195 0.42561 0.43088 0.43638 0.44140 0.44322 0.46596 0.48020 0.48705 0.48793 0.49364 0.50155 0.51060 0.51463 0.54093 0.54685 0.55616 0.58164 0.58636 0.59223 0.62511 0.63215 0.65758 0.71125 0.72674 0.74022 0.76950 0.81188 0.82435 0.83642 0.84653 0.87407 0.88780 0.89223 0.91140 0.92529 0.93989 0.94243 0.95826 0.97224 0.98205 0.98873 0.99729 1.01986 1.02296 1.02730 1.04162 1.05276 1.06995 1.07416 1.07962 1.08373 1.09124 1.09450 1.10077 1.10805 1.11260 1.12000 1.13320 1.13881 1.14384 1.15248 1.16845 1.17439 1.18692 1.19171 1.21005 1.21898 1.22462 1.24494 1.24967 1.28320 1.30444 1.32631 1.35230 1.36731 1.39520 1.43236 1.46414 1.54997 1.56760 1.61217 22.45880 22.50458 22.52414 22.55444 22.59261 22.60367 22.61989 22.62279 22.65121 22.65604 22.66439 22.66825 22.68242 22.68815 22.69712 22.71578 31.53807 31.63225 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 52 N N 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 -0.372194 -0.087458 -0.140432 -0.428698 -0.386636 -0.324108 0.145224 -0.357736 -0.701915 -0.415338 -0.339354 -0.430484 -0.698358 -0.351043 -0.350177 -0.327998 -0.687471 -0.697063 0.205500 0.171985 0.199426 0.203861 0.184401 0.209808 0.183642 0.192003 0.192705 0.284575 0.211699 0.208094 0.242925 0.244439 0.192062 0.186294 0.226512 0.208516 0.159623 0.212660 0.211175 0.214804 0.200110 0.174096 0.197965 0.186700 0.176283 0.212970 0.210665 0.212241 0.208577 0.210429 0.203384 0.211110 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C C C C C C C C C -0.087619 -0.087458 0.065067 -0.057287 0.001625 0.069342 0.145224 0.026972 -0.039197 0.021164 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