Gaussian 09 GINC-KIMIK2070 CBGUSER 000260229 EM64L-G09RevD.01 19-Feb-2018 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 324.24759999999975 0 1 AuxInfo=1/0/N:25,26,5,6,7,8,15,17,16,18,19,21,20,22,9,10,11,12,13,14,23,24,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OON2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5797.inp" -scrdir="/scratch/" chk=000260229.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 000260229 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 25 25 26 26 26 23 25 24 26 9 11 10 12 6 7 27 28 8 29 30 9 31 32 10 33 34 35 36 37 38 13 39 14 40 15 17 16 18 19 41 20 42 21 43 22 44 23 45 24 46 23 47 24 48 49 50 51 52 53 54 1.3764 1.4483 1.3759 1.4482 1.4754 1.2939 1.4751 1.2936 1.5337 1.5333 1.1079 1.1082 1.5333 1.1081 1.1079 1.5393 1.1103 1.1071 1.5391 1.1106 1.1069 1.112 1.1165 1.1168 1.112 1.4786 1.1045 1.479 1.1043 1.4033 1.4103 1.4113 1.4023 1.3976 1.0942 1.388 1.0942 1.3882 1.0926 1.3976 1.0922 1.3999 1.0843 1.4115 1.0876 1.4118 1.0868 1.4006 1.0842 1.0979 1.0936 1.0939 1.098 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 24 9 10 6 6 6 7 7 27 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 3 3 3 7 7 35 4 4 4 8 8 37 3 3 13 4 4 14 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 1 1 19 2 2 20 1 1 1 49 49 50 2 2 2 52 52 53 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 11 12 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 13 39 39 14 40 40 15 17 17 16 18 18 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 23 47 47 24 48 48 19 21 21 20 22 22 49 50 51 50 51 51 52 53 54 53 54 54 117.9172 117.9757 119.7229 119.8731 113.0333 109.7855 109.784 108.8017 109.5102 105.6569 112.9279 109.8654 109.8055 109.4588 108.8493 105.6724 113.8579 108.9397 110.0726 108.9565 108.698 106.0165 113.7541 108.9591 110.1045 108.9453 108.7784 106.0053 110.2233 114.441 106.104 110.1075 109.2415 106.4815 109.9097 106.2513 114.6037 109.189 110.1594 106.493 119.9349 125.7949 114.2681 119.8763 125.8514 114.2693 121.5256 118.9336 119.5399 121.2284 119.2216 119.5484 120.8625 119.3845 119.7526 120.6066 119.2089 120.1837 120.6612 119.9046 119.4339 120.904 120.1246 118.9712 118.4576 119.8367 121.7045 118.7135 121.777 119.5082 118.6629 121.7939 119.5415 118.4305 119.8704 121.6977 125.6372 112.5509 121.8115 112.6436 125.5642 121.7919 101.7845 110.3144 110.3252 111.0326 110.9889 111.9556 101.7498 110.348 110.3396 110.9711 110.9915 111.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 23 23 23 26 26 24 24 24 11 11 11 9 9 12 12 12 10 10 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 3 3 39 39 4 4 40 40 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 25 25 25 24 24 26 26 26 9 9 9 11 11 10 10 10 12 12 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 19 21 49 50 51 20 22 52 53 54 7 35 36 13 39 8 37 38 14 40 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 3 35 36 3 35 36 3 35 36 4 37 38 4 37 38 4 37 38 15 17 15 17 16 18 16 18 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 20 -1.2686 178.9719 -179.4432 62.6408 -61.5729 -179.2896 0.9075 179.5699 61.7286 -62.5689 112.0624 -12.6778 -129.7797 179.5511 0.1142 120.1136 -121.8712 -4.5665 179.0806 -0.2507 -168.4608 69.0308 -46.7804 -46.7838 -169.2922 74.8966 68.9505 -53.5579 -169.3691 -63.662 174.5152 58.6688 174.1088 52.286 -63.5604 59.0792 -62.7436 -178.5901 -64.7619 173.4857 57.6238 57.9734 -63.7789 -179.6409 173.0199 51.2675 -64.5944 -69.8703 57.3171 173.9185 51.9432 179.1306 -64.268 167.0457 -65.7669 50.8345 -72.2584 171.5611 54.9467 49.5016 -66.6789 176.7067 164.6281 48.4477 -68.1667 18.8553 -160.799 -161.6457 18.6999 20.9344 -158.6145 -159.6602 20.791 179.5347 -0.6935 -0.813 178.9588 -179.6506 0.5711 0.6881 -179.0902 179.5781 -0.736 -0.8745 178.8114 -179.7245 0.4104 0.719 -179.1462 0.4865 -179.8916 -179.2845 0.3375 0.5431 -179.8804 -179.1398 0.4368 -0.2435 -179.7637 179.5358 0.0156 -0.239 -179.8172 179.6277 0.0495 -179.7719 -0.0333 0.6136 -179.6478 -179.8671 -0.0557 0.5465 -179.6421 179.6838 -0.0862 -0.785 179.445 179.6888 -0.0972 -0.741 179.473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 18817 LenP2D= 56597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.27D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00262 0.00314 0.00343 0.00453 0.00703 0.00990 0.01028 0.01054 0.01066 0.01248 0.01705 0.01754 0.01977 0.01994 0.02004 0.02007 0.02014 0.02028 0.02056 0.02072 0.02078 0.02088 0.02093 0.02098 0.02099 0.02105 0.02120 0.02144 0.02171 0.02194 0.02547 0.03204 0.03341 0.03381 0.03703 0.03885 0.04166 0.04760 0.04761 0.04783 0.04812 0.04852 0.05180 0.05908 0.06011 0.08034 0.08506 0.08531 0.08567 0.08862 0.09926 0.09970 0.10603 0.10605 0.11110 0.11196 0.12328 0.12392 0.12500 0.12997 0.13777 0.14073 0.15564 0.15972 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16008 0.16016 0.16033 0.16101 0.17196 0.21834 0.21958 0.21981 0.22012 0.22050 0.22116 0.22253 0.22262 0.22963 0.22973 0.23737 0.23999 0.24609 0.24779 0.25001 0.25007 0.25101 0.25130 0.26118 0.26389 0.28254 0.28680 0.29038 0.29143 0.29486 0.30160 0.31914 0.32098 0.32399 0.32544 0.32600 0.32616 0.32794 0.32820 0.32845 0.32914 0.32992 0.33044 0.33206 0.33514 0.33895 0.33908 0.33929 0.34330 0.34339 0.34376 0.34391 0.34401 0.34534 0.34598 0.34721 0.34917 0.35132 0.35194 0.35303 0.35492 0.35867 0.36110 0.38491 0.39570 0.40897 0.40964 0.41502 0.41672 0.44358 0.44646 0.44819 0.44956 0.45604 0.45784 0.47127 0.48290 0.49816 0.55756 0.68967 0.69452 1.02858 RFO step: Lambda=-3.43960602D-08. 1 2 3 0.00211741 0.00000280 0.00000000 0.00000054 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 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 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 2.64936 2.77042 2.64779 2.76938 2.78873 2.46851 2.78862 2.46871 2.92895 2.92302 2.09699 2.09349 2.92272 2.09329 2.09704 2.92706 2.09233 2.09630 2.92638 2.09224 2.09634 2.10852 2.09494 2.09524 2.10912 2.78974 2.10722 2.78827 2.10785 2.68384 2.68935 2.69570 2.67856 2.66050 2.06939 2.64717 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2.09369 2.12348 2.06601 2.08984 2.12278 2.07054 2.07929 2.08634 2.11753 2.17361 2.01273 2.09684 2.00940 2.17564 2.09815 1.83421 1.94264 1.94227 1.91492 1.91507 1.91329 1.83452 1.94198 1.94287 1.91556 1.91442 1.91307 -0.00904 3.13230 -3.13643 1.07505 -1.06474 -3.12780 0.01344 3.13173 1.05942 -1.08004 2.18050 0.01041 -2.05283 3.11276 -0.01569 2.20822 -2.02572 0.03689 3.10974 -0.01769 -2.86412 1.27262 -0.75724 -0.75786 -2.90430 1.34902 1.27145 -0.87500 -2.90486 -1.16311 3.00759 0.96007 3.01188 0.89940 -1.14812 0.99824 -1.11424 3.12142 -1.16283 3.00932 0.96201 0.99837 -1.11267 3.12321 3.01150 0.90047 -1.14684 -1.23239 0.96280 3.01073 0.90021 3.09540 -1.13986 2.91861 -1.16938 0.87855 -1.22310 3.02026 0.97315 0.90754 -1.13229 3.10378 2.92615 0.88632 -1.16079 0.02027 -3.10957 -3.13366 0.01968 0.02226 -3.10652 -3.13264 0.02177 -3.13030 0.00757 -0.00031 3.13755 3.12843 -0.01446 -0.00177 3.13853 -3.12874 0.00836 0.00020 3.13729 3.12718 -0.01559 -0.00197 3.13844 0.00228 3.14084 -3.13547 0.00308 0.00291 3.13983 -3.13404 0.00288 0.00183 -3.13307 -3.13847 0.00982 0.00060 -3.13409 -3.13983 0.00867 3.13912 -0.00222 0.00061 -3.14073 3.13694 -0.00432 -0.00013 -3.14139 -3.14118 0.00018 -0.00608 3.13528 -3.13866 0.00256 -0.00410 3.13712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.007482 0.002117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.119587e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 25 25 26 26 26 23 25 24 26 9 11 10 12 6 7 27 28 8 29 30 9 31 32 10 33 34 35 36 37 38 13 39 14 40 15 17 16 18 19 41 20 42 21 43 22 44 23 45 24 46 23 47 24 48 49 50 51 52 53 54 1.402 1.466 1.4011 1.4655 1.4757 1.3063 1.4757 1.3064 1.5499 1.5468 1.1097 1.1078 1.5466 1.1077 1.1097 1.5489 1.1072 1.1093 1.5486 1.1072 1.1093 1.1158 1.1086 1.1088 1.1161 1.4763 1.1151 1.4755 1.1154 1.4202 1.4231 1.4265 1.4174 1.4079 1.0951 1.4008 1.0947 1.4051 1.0969 1.4123 1.0971 1.4214 1.0942 1.4225 1.0944 1.418 1.0944 1.4174 1.0942 1.0997 1.1072 1.1071 1.0997 1.1072 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 24 9 10 6 6 6 7 7 27 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 3 3 3 7 7 35 4 4 4 8 8 37 3 3 13 4 4 14 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 1 1 19 2 2 20 1 1 1 49 49 50 2 2 2 52 52 53 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 11 12 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 13 39 39 14 40 40 15 17 17 16 18 18 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 23 47 47 24 48 48 19 21 21 20 22 22 49 50 51 50 51 51 52 53 54 53 54 54 117.6954 117.6632 119.1002 119.1067 113.7713 108.5299 110.4941 108.3383 109.0488 106.3717 113.8321 110.5121 108.5321 108.956 108.3308 106.3889 114.4254 109.7095 109.2693 107.6046 108.3384 107.2427 114.4171 109.6278 109.3316 107.5935 108.3798 107.2404 110.6515 112.9365 107.0726 110.407 107.9881 107.5604 110.6373 107.0835 112.9653 107.9607 110.4522 107.5118 122.6126 121.9477 115.4358 122.632 121.9319 115.432 121.5934 119.8506 118.5526 121.5268 119.893 118.5762 121.1342 117.9655 120.9 120.7415 118.1024 121.1556 120.9834 119.5334 119.4832 121.3717 119.4565 119.1718 119.4515 119.586 120.9623 119.9619 121.6658 118.3718 119.7394 121.6277 118.6318 119.1353 119.536 121.3275 124.5396 115.3217 120.1387 115.131 124.6559 120.213 105.0916 111.3043 111.2833 109.7184 109.7264 109.6228 105.1104 111.2665 111.3176 109.754 109.6891 109.6105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 23 23 23 26 26 24 24 24 11 11 11 9 9 12 12 12 10 10 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 3 3 39 39 4 4 40 40 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 25 25 25 24 24 26 26 26 9 9 9 11 11 10 10 10 12 12 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 19 21 49 50 51 20 22 52 53 54 7 35 36 13 39 8 37 38 14 40 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 3 35 36 3 35 36 3 35 36 4 37 38 4 37 38 4 37 38 15 17 15 17 16 18 16 18 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 -0.5175 179.4686 -179.7064 61.5923 -61.0065 -179.2166 0.7614 179.439 60.7038 -61.8767 124.991 0.6502 -117.558 178.3382 -0.9047 126.5774 -116.0055 2.1665 178.1952 -1.0361 -164.1603 72.8546 -43.4501 -43.4817 -166.4668 77.2285 72.7909 -50.1942 -166.4989 -66.7017 172.2644 54.9553 172.5123 51.4785 -65.8307 57.1337 -63.9001 178.7908 -66.6163 172.4308 55.1354 57.2151 -63.7378 178.9668 172.5609 51.6079 -65.6874 -70.6373 55.136 172.4751 51.5513 177.3247 -65.3363 167.1966 -67.03 50.309 -70.0306 173.0925 55.8028 52.0398 -64.8371 177.8733 167.6977 50.8208 -66.4688 1.1882 -178.1371 -179.5231 1.1515 1.2547 -178.0073 -179.4678 1.2702 -179.3513 0.4345 -0.0175 179.7683 179.2421 -0.8324 -0.1037 179.8218 -179.257 0.4826 0.0145 179.754 179.1659 -0.9015 -0.1178 179.8148 0.1321 179.9583 -179.6474 0.1787 0.1674 179.9012 -179.5642 0.1697 0.1074 -179.5092 -179.8181 0.5653 0.0368 -179.5674 -179.8959 0.4999 179.8573 -0.1282 0.0336 -179.9519 179.7293 -0.2497 -0.0132 -179.9922 -179.977 0.0098 -0.3489 179.6379 -179.8294 0.1475 -0.2326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:25,26,5,6,7,8,15,17,16,18,19,21,20,22,9,10,11,12,13,14,23,24,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OON2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1701111 0.1501485 0.0907901 -9.96279 -9.95162 -9.94977 -9.92855 -9.92800 -9.91118 -9.91118 -9.90494 -9.90466 -9.90340 -9.90316 -9.90289 -9.90253 -9.90155 -9.89966 -9.89828 -9.89706 -9.88598 -9.88458 -9.88058 -9.88023 -0.98522 -0.98345 -0.83701 -0.83626 -0.78268 -0.78077 -0.72657 -0.70554 -0.69848 -0.68806 -0.68391 -0.67746 -0.65154 -0.64135 -0.62316 -0.59094 -0.56577 -0.55578 -0.55460 -0.54300 -0.52475 -0.50875 -0.50128 -0.48707 -0.48206 -0.47802 -0.44479 -0.43848 -0.42816 -0.42566 -0.42528 -0.42392 -0.42070 -0.40803 -0.40682 -0.40184 -0.39960 -0.39455 -0.38186 -0.37960 -0.37204 -0.36787 -0.36455 -0.35795 -0.35197 -0.34735 -0.34422 -0.33256 -0.32696 -0.31621 -0.31402 -0.31189 -0.30766 -0.30541 -0.29351 -0.29203 -0.28289 -0.28083 -0.27915 -0.26836 -0.26251 -0.25051 -0.24994 -0.23411 -0.22639 -0.19241 -0.19168 -0.18823 -0.18607 -0.06470 -0.05741 -0.04008 -0.02965 0.00913 0.01862 0.04747 0.04928 0.07814 0.08596 0.08679 0.09152 0.09359 0.09856 0.10697 0.10980 0.11529 0.11832 0.11928 0.12795 0.13160 0.13484 0.14146 0.14779 0.14940 0.15161 0.15474 0.16012 0.16284 0.16627 0.16976 0.17255 0.17356 0.17910 0.18046 0.18230 0.18467 0.18807 0.19444 0.19625 0.20134 0.20289 0.20753 0.21183 0.21904 0.22196 0.22306 0.22841 0.22895 0.23118 0.23277 0.24943 0.25518 0.26363 0.27452 0.27703 0.28309 0.28422 0.28627 0.29081 0.29740 0.30064 0.30139 0.30365 0.30703 0.30869 0.31446 0.31923 0.32674 0.32872 0.33532 0.34216 0.34364 0.34762 0.35144 0.36227 0.36582 0.36874 0.37298 0.38061 0.38489 0.38875 0.39024 0.39463 0.39678 0.40500 0.40822 0.41078 0.42044 0.42196 0.42364 0.42630 0.43565 0.43837 0.43925 0.44432 0.44901 0.45432 0.45756 0.46020 0.47425 0.48051 0.48296 0.49049 0.49719 0.49879 0.51025 0.51907 0.52597 0.54025 0.54564 0.55626 0.56297 0.57563 0.58373 0.59064 0.60381 0.61395 0.62923 0.64232 0.65304 0.65442 0.65939 0.67052 0.67276 0.68501 0.69438 0.70122 0.71079 0.72335 0.74557 0.75100 0.75857 0.77513 0.78063 0.78671 0.79589 0.81309 0.82935 0.84233 0.86188 0.86628 0.88788 0.90874 0.90975 0.91414 0.93790 0.94169 0.95769 0.96956 0.97624 0.98307 0.99782 1.00771 1.02270 1.02504 1.02824 1.05179 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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 53 H 1S 2S 54 H 1S 2S 1 2.2012 1.2659 2.2256 3.3766 -131.3880 -165.7415 -141.7196 0.7250 3.7776 6.4347 14.8950 -19.4585 4.5634 0.7250 3.7776 6.4347 102.6390 76.5689 41.2523 42.3446 -6.8724 -19.4870 51.5367 65.1753 33.9059 43.2977 -7396.7052 -5172.2553 -2883.9822 -100.4929 -138.4110 159.0734 -1258.1744 218.8930 -1108.2300 -2066.4653 -1649.3986 -1159.2391 -323.4562 120.0898 189.6785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:25,26,5,6,7,8,15,17,16,18,19,21,20,22,9,10,11,12,13,14,23,24,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OON2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1583007 0.1433212 0.0837770 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= 300 300 300 300 300 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 18546 LenP2D= 55207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.47D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 298 298 298 298 298 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1113.12539767384 -1113.24878157204 -0.123383898201 -1113.45706200491 -0.208280432863 -1112.82964136514 0.627420639764 -1113.45471260846 -0.625071243318 -1113.53343226298 -0.078719654518 -1113.53361197950 -0.000179716521 -1113.53367995898 -0.000067979483 -1113.53369325828 -0.000013299295 -1113.53408816271 -0.000394904434 -1113.53409704911 -0.000008886395 -1113.53409323866 0.000003810445 -1113.53409774076 -0.000004502102 -1113.53409785999 -0.000000119222 -1113.53409786164 -0.000000001658 -1113.53409786182 -0.000000000177 -1113.53409786179 0.000000000031 -1113.53409786 17 1.108821003857e+03 -7.068719358013e+03 2.608118589337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.66022025e-01 4.98056134e-01 8.75617428e-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 53 54 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010903890 -0.001726784 0.001730530 0.004715644 -0.003301525 -0.009242904 -0.013992658 0.002035008 -0.003463344 -0.014102782 -0.001232135 0.003445200 0.000546015 0.000661247 0.003298944 0.000518729 -0.000745967 -0.003291671 -0.005311191 0.007011466 0.005793152 -0.005258386 -0.007290556 -0.005149661 0.000612315 0.011383194 -0.003856744 0.000178465 -0.010743431 0.002698273 0.014350204 0.002236469 0.007899123 0.014927423 -0.002355022 -0.008171732 -0.010043848 -0.004188504 -0.008827126 -0.009958633 0.003948746 0.009551493 -0.007819998 0.005946866 0.006130717 -0.009881238 -0.004898574 -0.006344740 -0.000328867 -0.004903576 -0.007408446 0.000732064 0.003710498 0.006332220 -0.003128254 0.003211378 0.002657856 -0.003727652 -0.000231916 0.002638904 -0.001860968 0.001566904 -0.000430270 0.005144444 0.000389602 0.001872356 0.010003430 -0.008121154 -0.009035891 -0.003787138 -0.004242060 -0.009356702 0.011821500 -0.004791479 -0.003324499 0.000143803 -0.005431382 -0.012481456 -0.001384670 -0.000865565 -0.000510253 -0.000106293 0.001506568 -0.000048218 0.000062426 -0.001450589 0.000020792 -0.001405793 0.000842253 0.000389067 0.001891461 0.000798696 -0.002079177 -0.000763214 -0.001199100 -0.001613011 0.002226516 -0.000682109 0.002512200 -0.001076828 0.001498922 0.001589665 0.002467276 -0.002435409 0.000379304 -0.000881950 -0.004767858 0.002534311 -0.000667664 0.004288545 -0.002838362 0.002598963 0.002038910 0.000145698 -0.003897384 -0.001218360 -0.007404067 -0.003831400 0.001205544 0.007642835 -0.001443905 -0.000964654 -0.002008393 -0.001233757 0.000786456 0.001992087 -0.000974588 -0.000812151 -0.001728891 -0.001036942 0.000987957 0.002264496 0.000335606 0.003044583 0.005898193 0.001438892 -0.001107438 -0.003793627 0.004694928 -0.000918600 -0.000091130 0.006301588 0.001436422 0.002063963 0.000346369 0.004145331 0.007173822 -0.004195686 -0.000270837 0.008221803 -0.002048973 0.008258301 0.002905038 0.007562799 0.002164544 0.002536401 0.005367869 -0.001899020 0.007098652 0.004258044 0.007691343 0.003083221 0.014927423 0.005142043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.54817815453 -1113.54820919481 -0.000031040281 -1113.54820686465 0.000002330159 -1113.54820958807 -0.000002723422 -1113.54820965395 -0.000000065877 -1113.54820965836 -0.000000004412 -1113.54820966043 -0.000000002075 -1113.54820966041 0.000000000021 -1113.54820966046 -0.000000000050 -1113.54820966 9 1.107866918348e+03 -6.957281554377e+03 2.552963368023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799586 -18.797195 -13.984552 -13.983066 -9.971056 -9.968519 -9.956584 -9.954313 -9.932188 -9.930817 -9.912404 -9.911636 -9.911119 -9.910797 -9.910246 -9.909977 -9.909030 -9.907977 -9.907406 -9.907223 -9.903572 -9.902962 -9.885712 -9.884846 -9.880650 -9.880199 -0.974635 -0.972569 -0.833558 -0.832137 -0.778464 -0.775920 -0.720333 -0.703026 -0.694812 -0.683995 -0.680891 -0.674174 -0.649229 -0.640621 -0.622933 -0.589307 -0.564376 -0.556116 -0.554466 -0.544413 -0.522690 -0.506915 -0.497571 -0.485101 -0.479605 -0.477361 -0.442848 -0.436712 -0.428053 -0.426787 -0.418493 -0.416318 -0.413961 -0.404564 -0.403386 -0.401849 -0.399401 -0.394262 -0.380264 -0.378460 -0.370969 -0.368485 -0.365584 -0.357798 -0.349303 -0.345558 -0.342733 -0.333710 -0.330242 -0.315719 -0.312870 -0.309607 -0.308885 -0.308219 -0.294169 -0.292425 -0.283743 -0.281518 -0.277048 -0.267206 -0.263548 -0.249787 -0.248043 -0.232963 -0.227142 -0.192731 -0.191173 -0.190465 -0.188549 -0.069991 -0.064682 -0.042998 -0.035664 0.011169 0.016990 0.038113 0.040620 0.076892 0.083267 0.088701 0.089468 0.091226 0.097677 0.104574 0.106975 0.111334 0.115601 0.117239 0.124386 0.131078 0.134048 0.139006 0.146181 0.148279 0.150295 0.152401 0.157652 0.158358 0.163130 0.163609 0.164122 0.165409 0.173165 0.174594 0.179626 0.181622 0.183658 0.190414 0.192929 0.197424 0.200137 0.204254 0.208443 0.214216 0.221958 0.224726 0.226255 0.228467 0.232137 0.234179 0.245081 0.250940 0.253107 0.264496 0.273124 0.277334 0.279709 0.284877 0.288065 0.290211 0.293470 0.295697 0.299024 0.300317 0.307422 0.308854 0.311055 0.318329 0.324023 0.331375 0.335465 0.340687 0.343215 0.351146 0.357422 0.360451 0.365600 0.369126 0.375098 0.379390 0.382726 0.385718 0.391956 0.392382 0.395947 0.401610 0.403645 0.405846 0.411540 0.416596 0.419993 0.426137 0.430217 0.432578 0.434563 0.444751 0.448368 0.454598 0.457166 0.462676 0.468849 0.472382 0.479242 0.481020 0.494390 0.504329 0.508281 0.520795 0.522331 0.539182 0.546359 0.560627 0.564316 0.569681 0.580964 0.593938 0.600752 0.614078 0.626205 0.632811 0.634890 0.643296 0.666327 0.670031 0.672320 0.677990 0.693187 0.695539 0.706944 0.731229 0.741296 0.769726 0.771956 0.775720 0.779425 0.798327 0.803324 0.817939 0.845150 0.856978 0.866862 0.891627 0.898882 0.904423 0.911343 0.927510 0.929885 0.947138 0.970088 0.972537 0.984039 0.989835 0.992540 1.007299 1.015810 1.020840 1.039774 1.041688 1.044019 1.046513 1.058246 1.067528 1.074688 1.083461 1.088371 1.094533 1.109606 1.125699 1.127848 1.142671 1.147222 1.156452 1.165034 1.169027 1.188800 1.189308 1.218428 1.226292 1.247853 1.287505 1.296294 1.309382 1.329476 1.337655 1.360892 1.378200 1.394774 1.432051 1.484111 1.507089 1.533045 1.556225 1.772920 1.778350 22.283825 22.298018 22.490521 22.506335 22.507991 22.513759 22.523487 22.555806 22.579677 22.586511 22.599087 22.600799 22.622288 22.650654 22.669130 22.677480 22.678321 22.690921 22.724169 22.728883 22.784264 22.788597 31.551968 31.554100 41.549805 41.552724 29.116504 29.116448 22.046736 22.046724 15.957156 15.957155 15.958311 15.958301 15.954297 15.954312 15.957903 15.957908 15.954445 15.954561 15.954290 15.954022 15.954366 15.954112 15.954314 15.954332 15.954221 15.954747 15.958002 15.957991 15.958493 15.958214 2.542453 2.542853 1.885288 1.886890 1.554733 1.555341 1.396088 1.600120 1.651475 1.584176 1.599722 1.603185 1.592634 1.632211 1.622525 1.587485 1.515136 1.532664 1.470826 1.581524 1.483294 1.380071 1.282626 1.304812 1.526151 1.521671 1.307506 1.308261 1.277545 1.321594 1.163982 1.163075 1.079115 1.272389 1.215999 1.234156 1.188231 1.198728 1.222981 1.242785 1.225907 1.366551 1.291444 1.350097 1.224168 1.036398 1.083269 1.391172 1.375226 1.494787 1.429839 1.263375 1.351521 1.405283 1.350683 1.370123 1.966140 1.974465 1.329715 1.178169 1.296519 1.568540 1.519018 1.138716 1.161045 1.711344 1.705265 1.694976 1.689538 1.638175 1.680519 1.367103 1.422900 1.654742 1.733041 1.904523 1.892073 1.094563 1.201733 1.176598 1.188405 1.177999 1.200130 1.259614 1.458204 1.216512 1.662603 1.242179 1.185354 1.253238 1.247589 1.381673 1.261331 1.399732 1.241442 1.446333 1.201334 1.277207 1.189828 1.526617 1.264538 1.262265 1.459986 1.410402 1.542408 1.247404 1.287501 1.597821 1.464039 1.350439 1.521113 1.503971 1.281517 1.340021 1.317839 1.236012 1.120225 1.309171 1.140589 1.382639 1.342368 1.374086 1.485718 1.343290 1.459884 1.432247 1.379224 1.429277 1.813196 1.434955 1.762553 1.481866 1.529299 1.476022 1.490399 1.551853 1.740787 1.660623 1.408092 1.531496 1.500395 1.674498 1.437125 1.637747 1.762992 1.808267 1.822425 1.566332 1.467683 1.858046 1.701472 1.730713 1.940086 1.775775 1.772792 2.045198 2.011830 1.833447 2.052822 1.669115 1.680929 2.178978 2.293288 2.392603 2.406208 2.144996 2.020221 2.087557 2.209611 2.131589 2.118665 2.230913 1.830780 1.857817 1.570719 1.933006 1.893812 1.778601 1.793845 2.126800 2.153506 2.188123 2.297275 2.043955 2.010088 2.324856 2.217356 2.471654 2.674026 2.661620 2.762388 2.259519 1.926516 2.379865 2.251915 2.633486 2.215468 2.289331 2.122507 2.466849 2.384823 2.370986 2.492438 2.330197 2.698591 2.305560 2.332394 2.380830 2.529390 2.870570 2.768259 2.840362 2.916887 2.964480 2.841003 2.776297 2.651727 2.827960 2.903295 2.847066 2.949432 2.932753 2.924285 2.893154 2.886982 2.899818 2.503746 2.693371 2.698349 2.943753 2.844785 3.008091 2.807922 2.860531 2.714458 2.809438 2.653503 2.689910 2.954323 2.712668 2.878453 2.720046 2.810071 2.719595 2.759969 2.690704 2.596805 2.738117 2.836908 2.718157 2.723540 2.746504 2.674624 2.737544 2.814119 2.768784 2.831575 2.721748 3.003220 3.062784 3.849983 3.777551 5.377200 5.378231 57.410724 57.408858 57.419002 57.392468 57.393290 57.406723 57.412295 57.411334 57.406040 57.406559 57.402202 57.400197 57.401415 57.393930 57.390312 57.384224 57.382644 57.379990 57.398935 57.398251 57.382525 57.382196 80.067601 80.067772 105.841719 105.841702 1.107866918348D+03 PT12148.600S 2018-02-20T00:29:46.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|53 H 1S|2S|54 H 1S|2S 1.13229 0.85938 0.94406 0.89053 1.12207 1.24486 1.08329 0.32525 0.41489 0.24032 1.13229 0.85938 0.94447 0.89045 0.97670 1.28480 1.18821 0.13262 0.45799 0.38738 1.15978 0.83031 0.88369 0.76780 0.91730 1.00785 0.98189 -0.01738 0.24433 0.26073 1.15979 0.83031 0.88449 0.76480 0.92304 0.97913 1.00441 -0.02512 0.25127 0.26398 1.17427 0.81425 0.72405 0.60850 0.91968 0.86336 0.88363 0.20358 0.05106 0.13746 1.17427 0.81425 0.72413 0.60931 0.91996 0.86323 0.88338 0.20426 0.04962 0.13513 1.17430 0.81420 0.72590 0.62304 0.87680 0.88186 0.89921 0.13976 0.10497 0.16066 1.17430 0.81420 0.72574 0.62377 0.87591 0.88245 0.89987 0.13567 0.10591 0.16368 1.17433 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.256931 -0.254278 -0.036304 -0.036097 -0.379838 -0.377549 -0.400711 -0.401501 -0.454233 -0.445940 -0.355493 -0.363504 0.395294 0.391407 -0.381525 -0.353345 -0.331857 -0.355886 -0.366483 -0.366952 -0.391197 -0.400256 0.324646 0.329832 -0.540511 -0.539963 0.198983 0.216430 0.215202 0.198964 0.216891 0.192628 0.219528 0.189497 0.189459 0.214693 0.215044 0.186952 0.215718 0.217455 0.271256 0.273317 0.262604 0.260249 0.247482 0.257480 0.254324 0.247561 0.244050 0.223934 0.225780 0.245434 0.225074 0.223189 0.00000 -9.96852 -9.95658 -9.95431 -9.93219 -9.93082 -9.91240 -9.91164 -9.91112 -9.91080 -9.91025 -9.90998 -9.90903 -9.90798 -9.90741 -9.90722 -9.90357 -9.90296 -9.88571 -9.88485 -9.88065 -9.88020 -0.97464 -0.97257 -0.83356 -0.83214 -0.77846 -0.77592 -0.72033 -0.70303 -0.69481 -0.68399 -0.68089 -0.67417 -0.64923 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|53 H 1S|2S|54 H 1S|2S 1.13233 0.85936 0.94569 0.90058 1.10758 1.24712 1.07380 0.32594 0.42290 0.24893 1.13234 0.85936 0.94615 0.90050 0.96587 1.27120 1.19107 0.14945 0.44867 0.39631 1.15978 0.83033 0.88215 0.77012 0.92370 0.91482 1.06212 -0.03692 0.25995 0.28730 1.15979 0.83033 0.88220 0.77044 0.92602 0.90562 1.06885 -0.03689 0.26196 0.28609 1.17430 0.81427 0.72395 0.61640 0.91958 0.85728 0.87772 0.19793 0.06045 0.13299 1.17430 0.81427 0.72395 0.61631 0.91949 0.85769 0.87756 0.19689 0.06104 0.13317 1.17432 0.81421 0.72603 0.62640 0.87337 0.87202 0.90373 0.14261 0.09478 0.16702 1.17432 0.81421 0.72598 0.62636 0.87236 0.87160 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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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264238 -0.260904 -0.053352 -0.054395 -0.374874 -0.374665 -0.394503 -0.395273 -0.433927 -0.433486 -0.355689 -0.355538 0.427061 0.428608 -0.390956 -0.364721 -0.340502 -0.367239 -0.344227 -0.347498 -0.371324 -0.371410 0.320669 0.321910 -0.537727 -0.536745 0.190326 0.217135 0.218107 0.190147 0.216921 0.185323 0.217879 0.184533 0.183454 0.217184 0.217386 0.182175 0.202454 0.200425 0.274288 0.277290 0.247141 0.242313 0.240915 0.250823 0.244112 0.240369 0.245437 0.222990 0.224409 0.246631 0.223729 0.221049 0.00000 9.64961993e-01 6.15372970e-01 9.23105733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4527 1.5641 2.3463 3.7373 -132.6701 -163.6667 -143.4391 2.2555 5.3481 4.5473 13.9219 -17.0747 3.1529 2.2555 5.3481 4.5473 105.1792 84.8776 51.1501 32.0109 1.7588 -8.8635 57.6545 73.0176 40.2261 49.0053 -7861.0922 -5838.4835 -2800.5207 -190.4018 -156.1173 84.4196 -1391.8254 219.9929 -1236.2361 -2273.6668 -1729.1576 -1247.5705 -379.6195 147.4439 198.3588 0 -1113.5482097 4.127E-9 1.44E-5 10.3505615,-12.6946326,2.344071,1.6768916,3.9761944,3.3808419 C01 [X(C22H28N2O2)] 0.964962 0.615373 0.9231057 @ -0.000027502 0.000008424 0.000026737 0.000008798 0.000018347 0.000025466 -0.000032387 0.000020221 -0.000000824 -0.000022743 -0.000021256 -0.000013416 -0.000009122 0.000015312 -0.000009830 -0.000018820 -0.000022725 0.000007984 -0.000032970 -0.000040793 0.000022909 -0.000025164 0.000039897 -0.000022188 0.000047350 0.000001282 -0.000012745 0.000033084 -0.000009659 0.000020796 0.000023155 -0.000028669 -0.000021707 0.000014978 0.000080726 0.000011063 -0.000006194 -0.000002863 -0.000004603 -0.000007565 -0.000024105 0.000004445 0.000015198 0.000003416 0.000008586 0.000010750 -0.000000801 -0.000000701 -0.000013120 -0.000000691 0.000006762 0.000005939 -0.000000807 -0.000007925 0.000002799 -0.000000486 0.000015057 -0.000002243 -0.000005530 -0.000028088 0.000022022 -0.000001038 0.000006495 0.000007182 0.000002301 -0.000008937 0.000004449 -0.000002327 -0.000006176 0.000003034 0.000011290 0.000011512 -0.000008519 -0.000012502 -0.000023196 -0.000021106 -0.000002918 -0.000007280 0.000001574 -0.000001032 0.000000356 0.000003705 -0.000001292 0.000006386 0.000007712 0.000003753 -0.000007828 0.000012850 0.000005583 -0.000006873 0.000006777 -0.000000698 0.000005346 0.000012038 0.000007286 -0.000007045 0.000007360 -0.000006599 0.000001080 0.000010523 -0.000003851 0.000005573 -0.000012545 0.000003404 0.000008345 -0.000005619 0.000008018 0.000013127 -0.000006167 -0.000009152 -0.000006394 -0.000008231 -0.000002600 -0.000008743 -0.000004335 0.000012299 0.000010104 -0.000000532 -0.000022735 -0.000009146 -0.000003775 -0.000004343 -0.000000175 -0.000000381 0.000004199 -0.000002444 0.000004820 0.000007732 0.000003188 -0.000002822 -0.000009640 -0.000000642 0.000000821 -0.000003830 -0.000001843 -0.000000672 0.000003253 0.000004946 -0.000007832 -0.000000564 0.000002579 -0.000000545 -0.000003444 -0.000009618 0.000000838 -0.000002561 0.000006184 0.000006549 -0.000003421 0.000000384 0.000002722 -0.000008517 0.000005321 0.000001238 0.000003857 -0.000002561 0.000001118 0.000003035 -0.000007584 0.000001532 -0.000002186 -0.000002222 324.24759999999975 AuxInfo=1/0/N:25,26,5,6,7,8,15,17,16,18,19,21,20,22,9,10,11,12,13,14,23,24,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OON2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000260229 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:25,26,5,6,7,8,15,17,16,18,19,21,20,22,9,10,11,12,13,14,23,24,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OON2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6814.inp" -scrdir="/scratch/" chk=000260229-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 000260229 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000189 0.000051 0.067495 0.023560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.830722e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2182.9031049133 316 736 316 95 95 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 54 54 54 1.00e+00 60 F C22H28N2O2 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 0 0 324.24759999999975 AuxInfo=1/0/N:25,26,5,6,7,8,15,17,16,18,19,21,20,22,9,10,11,12,13,14,23,24,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OON2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1583007 0.1433212 0.0837770 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= 22578 NPrTT= 114156 LenC2= 18546 LenP2D= 55207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.47D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 298 298 298 298 298 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1113.15664315182 -1113.26445940621 -0.107816254387 -1113.45552304909 -0.191063642880 -1112.69556219853 0.759960850555 -1113.44935358034 -0.753791381805 -1113.54768949553 -0.098335915193 -1113.54782094216 -0.000131446627 -1113.54795826147 -0.000137319309 -1113.54800215446 -0.000043892997 -1113.54810777695 -0.000105622490 -1113.54811645211 -0.000008675160 -1113.54811343746 0.000003014653 -1113.54811717346 -0.000003735999 -1113.54811728975 -0.000000116287 -1113.54811729218 -0.000000002432 -1113.54811729235 -0.000000000169 -1113.54811729241 -0.000000000064 -1113.54811729238 0.000000000028 -1113.54811729 18 1.107867504318e+03 -6.957282958198e+03 2.552964231675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 402653184 MDV= 402447451 LenX= 402447451 LenY= 402347154 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652324 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= 680000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 1.02D+03 1.64D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 4.05D+02 1.93D+00. 162 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.27D+00 7.60D-02. 162 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 4.63D-04 1.76D-03. 89 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 4.41D-08 1.68D-05. 7 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 2.72D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.59D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 746 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.870 -12.307 257.176 -5.423 -41.102 180.648 764.552 -38.160 449.966 -12.524 -109.541 315.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10585S 2018-02-20T01:14:06.000+01:00 -18.79958 -18.79719 -13.98456 -13.98305 -9.97105 -9.96851 -9.95658 -9.95431 -9.93219 -9.93080 -9.91240 -9.91164 -9.91110 -9.91079 -9.91023 -9.90997 -9.90901 -9.90796 -9.90739 -9.90721 -9.90356 -9.90295 -9.88571 -9.88484 -9.88065 -9.88021 -0.97463 -0.97256 -0.83356 -0.83213 -0.77845 -0.77591 -0.72033 -0.70302 -0.69481 -0.68399 -0.68089 -0.67417 -0.64923 -0.64062 -0.62293 -0.58931 -0.56437 -0.55611 -0.55446 -0.54441 -0.52269 -0.50691 -0.49756 -0.48510 -0.47960 -0.47736 -0.44284 -0.43671 -0.42805 -0.42678 -0.41849 -0.41632 -0.41396 -0.40456 -0.40338 -0.40184 -0.39940 -0.39426 -0.38026 -0.37846 -0.37096 -0.36848 -0.36558 -0.35779 -0.34930 -0.34555 -0.34272 -0.33370 -0.33024 -0.31572 -0.31287 -0.30960 -0.30888 -0.30822 -0.29417 -0.29242 -0.28374 -0.28151 -0.27705 -0.26721 -0.26355 -0.24978 -0.24803 -0.23296 -0.22714 -0.19273 -0.19117 -0.19046 -0.18855 -0.06998 -0.06468 -0.04299 -0.03566 0.01117 0.01699 0.03812 0.04062 0.07692 0.08327 0.08870 0.08947 0.09123 0.09768 0.10458 0.10698 0.11134 0.11561 0.11724 0.12439 0.13109 0.13406 0.13903 0.14619 0.14829 0.15029 0.15241 0.15765 0.15836 0.16315 0.16362 0.16412 0.16542 0.17317 0.17460 0.17963 0.18162 0.18366 0.19043 0.19293 0.19743 0.20015 0.20426 0.20846 0.21423 0.22196 0.22474 0.22627 0.22848 0.23214 0.23418 0.24510 0.25098 0.25311 0.26454 0.27314 0.27735 0.27975 0.28491 0.28809 0.29024 0.29352 0.29573 0.29909 0.30042 0.30747 0.30888 0.31106 0.31833 0.32403 0.33137 0.33547 0.34071 0.34324 0.35119 0.35748 0.36047 0.36566 0.36913 0.37510 0.37942 0.38278 0.38573 0.39200 0.39240 0.39596 0.40162 0.40368 0.40588 0.41155 0.41662 0.42003 0.42616 0.43022 0.43259 0.43457 0.44479 0.44836 0.45463 0.45719 0.46269 0.46886 0.47239 0.47924 0.48103 0.49438 0.50433 0.50829 0.52083 0.52233 0.53922 0.54637 0.56063 0.56432 0.56968 0.58099 0.59394 0.60077 0.61409 0.62620 0.63280 0.63489 0.64329 0.66633 0.67005 0.67232 0.67800 0.69320 0.69553 0.70697 0.73123 0.74129 0.76973 0.77196 0.77573 0.77943 0.79835 0.80331 0.81794 0.84515 0.85698 0.86685 0.89164 0.89889 0.90443 0.91134 0.92751 0.92988 0.94714 0.97010 0.97254 0.98407 0.98986 0.99256 1.00733 1.01583 1.02090 1.03979 1.04170 1.04402 1.04651 1.05828 1.06754 1.07471 1.08346 1.08838 1.09456 1.10961 1.12571 1.12788 1.14268 1.14731 1.15646 1.16513 1.16905 1.18880 1.18932 1.21845 1.22633 1.24791 1.28752 1.29632 1.30942 1.32949 1.33767 1.36092 1.37821 1.39480 1.43205 1.48412 1.50712 1.53305 1.55623 1.77291 1.77834 22.28384 22.29803 22.49052 22.50634 22.50799 22.51377 22.52350 22.55581 22.57969 22.58652 22.59910 22.60081 22.62229 22.65066 22.66914 22.67748 22.67833 22.69092 22.72418 22.72890 22.78427 22.78861 31.55196 31.55411 41.54981 41.55273 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 53 54 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264230 -0.260867 -0.053341 -0.054506 -0.375011 -0.374879 -0.394335 -0.395057 -0.433890 -0.433606 -0.355862 -0.355335 0.427101 0.428675 -0.390917 -0.364812 -0.340504 -0.367271 -0.344072 -0.347517 -0.371320 -0.371232 0.320549 0.321720 -0.537676 -0.536748 0.190367 0.217190 0.218158 0.190184 0.216890 0.185275 0.217852 0.184484 0.183454 0.217189 0.217394 0.182190 0.202520 0.200400 0.274239 0.277309 0.247149 0.242329 0.240877 0.250823 0.244094 0.240351 0.245425 0.222977 0.224403 0.246633 0.223733 0.221054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.264230 -0.260867 -0.053341 -0.054506 0.032545 0.033463 0.007830 0.007279 -0.033247 -0.034022 -0.153342 -0.154935 0.427101 0.428675 -0.116678 -0.087503 -0.093355 -0.124942 -0.103195 -0.096694 -0.127226 -0.130880 0.320549 0.321720 0.155129 0.154672 0.00000 -1.08944002e+00 -8.94842845e-01 4.17259058e-01 4.05870186e+02 -1.23065532e+01 2.57176410e+02 -5.42340172e+00 -4.11023371e+01 1.80647663e+02 -7.4264 -4.5832 -1.9552 -0.0004 -0.0002 0.0005 9.8345 14.3655 18.4216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3086 14.2920 18.3312 22.4737 39.4350 51.1294 62.1982 75.1488 81.5959 92.8799 103.8081 113.9568 124.2308 158.9274 180.8952 194.6446 200.2575 210.3582 225.2068 238.9171 245.1527 251.0589 256.9296 300.2441 304.0029 325.8961 350.3490 370.1616 395.7533 404.2106 421.3831 427.7971 446.2393 452.3541 472.5865 499.5734 512.4464 534.0339 536.3955 563.9485 578.8306 629.1433 631.1352 723.0392 733.7117 735.0376 740.0079 749.3497 791.7010 814.2145 820.6620 826.1475 837.0834 844.1774 849.4181 850.9051 863.3152 872.7499 938.6326 943.2843 945.9398 958.9605 977.5914 983.1453 984.5860 985.2718 991.3183 995.5693 996.2450 1000.0081 1001.9351 1025.8383 1073.1112 1097.8592 1105.3076 1109.2929 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