Gaussian 09 GINC-KIMIK2033 CBGUSER 000201564 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.2273999999999 2 1 AuxInfo=1/0/N:3,4,5,6,7,8,21,22,9,10,17,19,18,20,11,12,13,15,14,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:52NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s2s10;s1;s2;s1;s2;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-937.inp" -scrdir="/scratch/" chk=000201564.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201564 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 11 13 15 12 14 16 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 39 40 41 42 17 43 18 44 19 45 20 46 21 47 22 48 21 49 22 50 51 52 1.4995 1.3779 1.3779 1.4995 1.3779 1.3779 1.5355 1.5359 1.1081 1.1081 1.5359 1.1081 1.1081 1.5359 1.1082 1.1082 1.5359 1.1082 1.1082 1.5365 1.1089 1.1089 1.5365 1.1089 1.1089 1.5353 1.1097 1.1097 1.5353 1.1097 1.1097 1.118 1.118 1.118 1.118 1.3964 1.1038 1.3964 1.1038 1.3964 1.1038 1.3964 1.1038 1.4002 1.1007 1.4002 1.1007 1.4002 1.1007 1.4002 1.1007 1.1003 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 12 12 14 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 1 1 1 9 9 39 2 2 2 10 10 41 1 1 17 2 2 18 1 1 19 2 2 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 13 15 15 14 16 16 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 9 39 40 39 40 40 10 41 42 41 42 42 17 43 43 18 44 44 19 45 45 20 46 46 21 47 47 22 48 48 21 49 49 22 50 50 19 51 51 20 52 52 119.8658 119.8654 120.261 119.8657 119.8656 120.261 111.3667 109.8166 109.8173 109.9475 109.949 105.7932 111.3671 109.8173 109.8165 109.9483 109.948 105.7932 111.2078 109.7106 109.7091 110.124 110.1239 105.8245 111.2082 109.7099 109.7095 110.1241 110.1238 105.8243 111.189 109.5121 109.5121 110.3003 110.3011 105.8852 111.1887 109.5121 109.5122 110.3004 110.3013 105.8852 110.2584 109.629 109.6296 110.7294 110.7288 105.7679 110.258 109.6296 109.6292 110.7294 110.7288 105.768 110.9046 109.4379 109.4373 110.7073 110.7079 105.4982 110.9047 109.4376 109.4376 110.7076 110.7078 105.498 120.3396 118.4924 121.1675 120.3396 118.4923 121.1676 120.3396 118.4922 121.1677 120.3396 118.4924 121.1676 120.0365 119.4366 120.5268 120.0365 119.4367 120.5267 120.0365 119.4367 120.5267 120.0365 119.4367 120.5267 118.9842 120.5079 120.5079 118.9841 120.508 120.5079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 13 13 13 15 15 15 11 11 15 15 11 11 13 13 14 14 14 16 16 16 12 12 16 16 12 12 14 14 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 1 1 43 43 2 2 44 44 1 1 45 45 2 2 46 46 13 13 47 47 14 14 48 48 15 15 49 49 16 16 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 12 12 14 14 14 14 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 9 39 40 9 39 40 17 43 17 43 19 45 19 45 10 41 42 10 41 42 18 44 18 44 20 46 20 46 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 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 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 21 47 21 47 22 48 22 48 21 49 21 49 22 50 22 50 19 51 19 51 20 52 20 52 17 51 17 51 18 52 18 52 89.5058 -32.9182 -148.0699 -89.4846 148.0914 32.9397 -179.5754 0.6749 -0.5891 179.6613 179.5754 -0.675 0.589 -179.6614 89.4975 -148.0784 -32.9269 -89.493 32.9311 148.0827 -179.5755 0.6747 -0.5891 179.6612 179.5754 -0.675 0.589 -179.6614 179.9997 -57.9678 57.968 57.9688 -179.9987 -64.0628 -57.9671 64.0654 -179.9988 179.9843 57.9091 -57.9416 -58.0607 179.8642 64.0134 58.0273 -64.0478 -179.8986 -179.9986 57.9262 -57.9242 58.0447 -64.0304 -179.8808 -58.043 179.8818 64.0314 179.9903 57.8405 -57.8589 -58.1747 179.6755 63.9761 58.1572 -63.9926 -179.692 179.9957 57.846 -57.8534 -58.1697 179.6806 63.9811 58.1619 -63.9878 -179.6872 179.9917 -57.8535 57.8373 -58.3167 63.8382 179.529 58.2995 -179.5457 -63.8549 179.9961 57.8412 -57.8499 -58.3124 179.5326 63.8415 58.3039 -63.851 -179.5421 179.9906 -58.3262 58.3079 58.4874 -179.8294 -63.1954 -58.5058 63.1773 179.8114 -179.9916 58.3254 -58.3085 -58.4879 179.8292 63.1953 58.5055 -63.1774 -179.8113 0.2202 -179.6326 179.9631 0.1103 0.2202 -179.6324 179.9632 0.1105 -0.2202 179.6325 -179.963 -0.1102 -0.2201 179.6326 -179.9629 -0.1102 0.1441 -179.7764 179.9952 0.0747 0.1441 -179.7765 179.9951 0.0746 -0.1441 179.7764 -179.9952 -0.0747 -0.1442 179.7764 -179.9953 -0.0747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 312 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= 18528 NPrTT= 92358 LenC2= 12223 LenP2D= 37687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.09D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00283 0.00286 0.00291 0.00291 0.00291 0.00292 0.00296 0.00299 0.00301 0.00375 0.01358 0.01391 0.01999 0.02023 0.02052 0.02056 0.02069 0.02079 0.02086 0.02091 0.02093 0.02096 0.02101 0.02109 0.02113 0.02113 0.02116 0.02135 0.03444 0.03444 0.03468 0.03468 0.03489 0.03490 0.03643 0.03643 0.04045 0.04063 0.04690 0.04773 0.04776 0.04779 0.04782 0.04782 0.04821 0.04829 0.05175 0.05226 0.08007 0.08009 0.08263 0.08263 0.08306 0.08306 0.08352 0.08352 0.09336 0.09365 0.11902 0.11970 0.12159 0.12160 0.12191 0.12192 0.12225 0.12226 0.12729 0.12747 0.15759 0.15951 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16031 0.21708 0.21887 0.21898 0.21902 0.21905 0.21907 0.21908 0.21965 0.21972 0.21986 0.22000 0.22000 0.22056 0.22670 0.23496 0.23738 0.24480 0.24977 0.28677 0.28834 0.28886 0.28888 0.28888 0.28908 0.28937 0.29114 0.30153 0.31759 0.31769 0.31769 0.31865 0.32158 0.32426 0.32633 0.32634 0.32634 0.32666 0.32718 0.32718 0.32719 0.32740 0.32796 0.32796 0.32797 0.32801 0.32806 0.32806 0.32806 0.33265 0.33265 0.33265 0.33482 0.33606 0.33606 0.33606 0.33625 0.33654 0.33751 0.35573 0.42066 0.42067 0.42599 0.44353 0.45733 0.45805 0.46225 0.46879 0.48123 0.48161 0.49127 0.49247 RFO step: Lambda=-1.00432452D-07. 1 2 3 0.00237071 0.00000272 0.00000000 0.00000168 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2.85274 2.60033 2.60033 2.85274 2.60033 2.60033 2.92339 2.92375 2.09670 2.09660 2.92375 2.09670 2.09660 2.92494 2.09618 2.09620 2.92494 2.09620 2.09618 2.92660 2.09624 2.09598 2.92659 2.09598 2.09624 2.92123 2.09347 2.09313 2.92123 2.09347 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0.00003 -0.00030 -0.00030 -0.00024 -0.00026 -0.00026 -0.00020 -0.00031 -0.00032 -0.00025 0.00013 0.00009 0.00016 0.00011 0.00007 0.00014 0.00017 0.00012 0.00019 -0.00020 -0.00020 -0.00022 -0.00020 -0.00020 -0.00021 -0.00023 -0.00023 -0.00024 0.00029 0.00028 0.00027 0.00030 0.00030 0.00028 0.00026 0.00026 0.00024 -0.00077 -0.00065 -0.00070 -0.00072 -0.00059 -0.00065 -0.00075 -0.00062 -0.00068 0.00065 0.00053 0.00060 0.00064 0.00053 0.00059 0.00062 0.00050 0.00056 -0.00027 -0.00043 -0.00039 -0.00022 -0.00038 -0.00034 -0.00027 -0.00042 -0.00039 0.00032 0.00047 0.00043 0.00026 0.00040 0.00037 0.00030 0.00045 0.00041 -0.00030 -0.00025 0.00020 0.00025 -0.00014 -0.00011 -0.00004 -0.00001 0.00014 0.00011 0.00004 0.00001 0.00029 0.00025 -0.00020 -0.00025 0.00009 0.00007 0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00004 -0.00009 -0.00007 -0.00004 -0.00002 2.85305 2.60019 2.60033 2.85305 2.60033 2.60019 2.92341 2.92378 2.09671 2.09661 2.92378 2.09671 2.09661 2.92495 2.09618 2.09622 2.92495 2.09622 2.09618 2.92670 2.09623 2.09598 2.92670 2.09598 2.09623 2.92107 2.09348 2.09310 2.92107 2.09348 2.09310 2.08558 2.08609 2.08558 2.08609 2.64998 2.06387 2.64942 2.06388 2.64942 2.06388 2.64998 2.06387 2.67360 2.06439 2.67395 2.06437 2.67395 2.06437 2.67360 2.06439 2.06669 2.06669 2.09044 2.08536 2.10661 2.08537 2.09043 2.10661 1.97105 1.90733 1.90777 1.90828 1.90849 1.85747 1.97104 1.90732 1.90777 1.90828 1.90850 1.85747 1.96653 1.90819 1.90774 1.90978 1.90966 1.85881 1.96654 1.90774 1.90820 1.90965 1.90979 1.85881 1.96233 1.90513 1.90609 1.91323 1.91404 1.86019 1.96233 1.90610 1.90513 1.91404 1.91323 1.86019 1.93677 1.91231 1.91419 1.91530 1.91495 1.86909 1.93677 1.91231 1.91419 1.91529 1.91496 1.86908 1.95943 1.87655 1.87563 1.93359 1.93301 1.88251 1.95943 1.87655 1.87563 1.93360 1.93301 1.88251 2.10530 2.03655 2.14130 2.10572 2.03589 2.14154 2.10572 2.03589 2.14154 2.10530 2.03655 2.14130 2.08482 2.07968 2.11867 2.08454 2.07998 2.11864 2.08454 2.07998 2.11864 2.08482 2.07969 2.11867 2.07937 2.10181 2.10200 2.07936 2.10200 2.10181 1.58509 -0.54595 -2.56842 -1.51450 2.63765 0.61518 -3.10509 0.04547 -0.00602 -3.13864 3.10506 -0.04590 0.00586 3.13809 1.51452 -2.63762 -0.61515 -1.58506 0.54598 2.56845 -3.10505 0.04590 -0.00587 -3.13810 3.10509 -0.04548 0.00602 3.13864 -3.14158 -1.01348 1.01290 1.01348 3.14159 -1.11522 -1.01289 1.11522 3.14159 -3.13978 1.01580 -1.01266 -1.01220 -3.13980 1.11493 1.01512 -1.11249 -3.14094 3.13965 1.01254 -1.01591 1.01208 -1.11503 3.13970 -1.01523 3.14084 1.11239 3.13737 1.01035 -1.01711 -1.01911 3.13706 1.10960 1.01133 -1.11569 3.14004 -3.13735 1.01711 -1.01035 -1.01132 -3.14004 1.11568 1.01912 -1.10960 -3.13706 -3.13656 -1.01884 1.02807 -1.01415 1.10357 -3.13271 1.02243 3.14015 -1.09612 3.13646 1.01874 -1.02816 -1.02252 -3.14023 1.09604 1.01407 -1.10365 3.13263 3.13180 -1.05313 1.03511 1.01583 3.11409 -1.08086 -1.03328 1.06498 -3.12998 -3.13180 1.05312 -1.03511 -1.01584 -3.11410 1.08085 1.03328 -1.06499 3.12996 0.00258 -3.13303 3.13465 -0.00096 0.00227 -3.13285 3.13392 -0.00120 -0.00227 3.13285 -3.13392 0.00121 -0.00258 3.13303 -3.13465 0.00096 0.00094 -3.13611 3.13641 -0.00064 0.00109 -3.13596 3.13607 -0.00098 -0.00109 3.13596 -3.13607 0.00098 -0.00094 3.13611 -3.13641 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.009364 0.002371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.186599e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 11 13 15 12 14 16 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 39 40 41 42 17 43 18 44 19 45 20 46 21 47 22 48 21 49 22 50 51 52 1.5096 1.376 1.376 1.5096 1.376 1.376 1.547 1.5472 1.1095 1.1095 1.5472 1.1095 1.1095 1.5478 1.1092 1.1093 1.5478 1.1093 1.1092 1.5487 1.1093 1.1091 1.5487 1.1091 1.1093 1.5458 1.1078 1.1076 1.5459 1.1078 1.1076 1.1037 1.1039 1.1037 1.1039 1.4023 1.0922 1.402 1.0922 1.402 1.0922 1.4023 1.0922 1.4148 1.0924 1.4149 1.0924 1.4149 1.0924 1.4148 1.0924 1.0937 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 13 12 12 14 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 1 1 1 9 9 39 2 2 2 10 10 41 1 1 17 2 2 18 1 1 19 2 2 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 13 15 15 14 16 16 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 9 39 40 39 40 40 10 41 42 41 42 42 17 43 43 18 44 44 19 45 45 20 46 46 21 47 47 22 48 48 21 49 49 22 50 50 19 51 51 20 52 52 119.7538 119.5047 120.696 119.5052 119.7533 120.696 112.9294 109.2821 109.3078 109.3363 109.3488 106.4279 112.93 109.2822 109.3074 109.3364 109.3485 106.4278 112.6717 109.3319 109.3069 109.4235 109.4132 106.5043 112.6712 109.3073 109.3318 109.4135 109.4233 106.5043 112.4297 109.1539 109.213 109.6229 109.6675 106.5803 112.4301 109.2127 109.1539 109.6671 109.6232 106.5803 110.9666 109.5754 109.6735 109.7296 109.724 107.0903 110.9663 109.5757 109.6734 109.7298 109.7239 107.0903 112.264 107.5261 107.4711 110.7883 110.7371 107.8661 112.2641 107.5261 107.4713 110.7881 110.7371 107.8662 120.6266 116.6768 122.6943 120.6496 116.6437 122.7044 120.6496 116.6436 122.7044 120.6267 116.6767 122.6943 119.4508 119.1558 121.3925 119.4363 119.1694 121.3933 119.4362 119.1694 121.3933 119.4508 119.1559 121.3925 119.1398 120.4246 120.4351 119.1397 120.4351 120.4246 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 13 13 13 15 15 15 11 11 15 15 11 11 13 13 14 14 14 16 16 16 12 12 16 16 12 12 14 14 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 1 1 43 43 2 2 44 44 1 1 45 45 2 2 46 46 13 13 47 47 14 14 48 48 15 15 49 49 16 16 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 12 12 14 14 14 14 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 9 39 40 9 39 40 17 43 17 43 19 45 19 45 10 41 42 10 41 42 18 44 18 44 20 46 20 46 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 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 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 21 47 21 47 22 48 22 48 21 49 21 49 22 50 22 50 19 51 19 51 20 52 20 52 17 51 17 51 18 52 18 90.5767 -31.5278 -147.4203 -86.9865 150.909 35.0165 -177.903 2.6377 -0.3693 -179.8286 177.8955 -2.6462 0.3558 179.814 86.9927 -150.903 -35.0104 -90.5705 31.5338 147.4264 -177.8955 2.6463 -0.3557 -179.814 177.9029 -2.6378 0.3693 179.8285 -180.0022 -58.072 58.0341 58.0682 179.9984 -63.8955 -58.0381 63.8921 179.9982 -179.8792 58.2182 -58.0074 -57.98 -179.8827 63.8918 58.1798 -63.7228 -179.9483 179.8813 58.0092 -58.2166 57.9816 -63.8905 179.8837 -58.178 179.9498 63.7241 179.7695 57.9006 -58.2634 -58.3796 179.7515 63.5875 57.9578 -63.9111 179.9249 -179.7734 58.2599 -57.9039 -57.9614 -179.928 63.9081 58.3762 -63.5904 -179.7543 -179.6676 -58.338 58.9446 -58.0656 63.264 -179.4534 58.6237 179.9533 -62.7641 179.6689 58.3392 -58.9436 -58.6227 -179.9525 62.7648 58.0665 -63.2633 179.454 179.4543 -60.3153 59.3295 58.2153 178.4458 -61.9094 -59.1875 61.0429 -179.3123 -179.4571 60.3127 -59.3321 -58.2178 -178.4481 61.9072 59.1851 -61.0451 179.3101 0.1648 -179.4952 179.5907 -0.0693 0.138 -179.4932 179.5626 -0.0687 -0.138 179.4932 -179.5625 0.0687 -0.1648 179.4952 -179.5907 0.0693 0.0487 -179.6899 179.7008 -0.0377 0.0618 -179.6767 179.6846 -0.0539 -0.0619 179.6767 -179.6846 0.0539 -0.0486 179.6899 -179.7008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.55235 0.84687 0.00282 0.00358 -0.00104 0.20045 0.04212 -0.08031 0.76448 1.09271 0.00958 -0.53793 0.44168 0.99774 0.72032 -0.12248 -0.08818 0.08881 0.00009 0.12123 0.02670 -0.00005 -0.31657 0.00053 0.00008 -0.64755 0.54422 0.00014 -0.64750 0.10485 0.00055 -0.83480 0.00027 -0.00150 0.02447 2.63744 -2.83909 -0.95305 -0.00127 0.00941 -0.34864 0.16110 -0.00302 -0.00070 0.05196 -0.03702 -0.07330 -0.29007 0.00007 0.00023 0.12579 -0.21181 0.34799 0.15580 -0.75678 0.03691 0.00042 -0.66623 -0.18370 0.00038 -0.00007 0.17200 -0.18394 -0.24697 -0.00067 -0.27222 -0.08251 0.00177 0.11174 -0.84886 0.79675 0.29187 -0.33344 0.18069 0.00003 0.00051 0.00115 0.00136 -2.01234 2.11381 -0.00143 -0.00108 -0.74517 -0.38012 0.00080 -0.22067 -0.00099 0.14778 -0.00133 0.45635 2.07266 -0.01011 0.00225 2.26551 -1.18225 0.00023 0.63110 -1.13975 -1.12268 -0.36874 -0.14387 -0.06265 -0.06554 0.00000 0.00001 -0.00057 0.05922 -0.07889 -0.05186 -0.01779 0.01555 0.00001 0.00000 -0.01187 -0.01076 -0.00251 -0.04873 -0.05404 -0.02212 0.00128 -0.00194 0.02972 0.02925 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.0070 0.1770 0.0175 0.1780 420.6619 -103.3677 -124.5004 -1.3376 8.3284 2.7449 356.3973 -167.6323 -188.7650 -1.3376 8.3284 2.7449 0.9149 -5.7151 -0.6797 -0.1163 7.7998 0.7836 -0.0676 -2.2868 -0.0860 0.1224 8591.3108 -538.5280 -506.9983 -354.2875 2688.4129 -5.7899 0.9840 -37.4785 -5.1201 -3819.6712 -5187.9295 -181.6440 176.5910 28.1679 15.1531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:3,4,5,6,7,8,21,22,9,10,17,19,18,20,11,12,13,15,14,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:52NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s2s10;s1;s2;s1;s2;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5811326 0.0391151 0.0389121 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= 244 244 245 247 248 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 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= 18528 NPrTT= 92358 LenC2= 12126 LenP2D= 37426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.03D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 244 244 244 244 246 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -887.508483468624 -887.198855789657 0.309627678967 -887.831744942382 -0.632889152726 -887.902301217449 -0.070556275067 -887.907586507319 -0.005285289870 -887.908956216111 -0.001369708792 -887.909193932231 -0.000237716120 -887.909258169458 -0.000064237227 -887.909262116831 -0.000003947373 -887.909304766659 -0.000042649828 -887.909304989405 -0.000000222746 -887.909304971559 0.000000017846 -887.909305018040 -0.000000046481 -887.909305021092 -0.000000003052 -887.909305021162 -0.000000000070 -887.909305021208 -0.000000000047 -887.909305021 16 8.833977564738e+02 -5.054852125462e+03 1.768808217730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74094140e-03 6.96338276e-02 6.86808309e-03 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 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 0.004587209 0.000668025 -0.005188444 -0.004587237 -0.000672042 0.005188066 0.000418017 -0.000440081 0.003020128 -0.000421458 0.000449041 -0.003019115 -0.000496254 0.000346087 -0.002235788 0.000500040 -0.000337226 0.002235780 0.000442600 -0.000084329 0.000275765 -0.000439928 0.000092031 -0.000273605 -0.000812535 -0.000281177 0.002568955 0.000811060 0.000285253 -0.002569427 -0.003707278 0.001256703 -0.010125884 0.003705897 -0.001260107 0.010127435 -0.005351194 -0.006035115 -0.003275127 0.005436698 -0.006628001 0.001668599 -0.005438370 0.006626848 -0.001672267 0.005352156 0.006032601 0.003277732 0.003641644 -0.016556239 0.000526354 -0.003607633 -0.015932772 -0.004684709 0.003606654 0.015934339 0.004678419 -0.003640203 0.016555977 -0.000519222 0.013627064 -0.000861641 0.006736117 -0.013626367 0.000866365 -0.006735400 0.000136070 0.001331200 0.000725179 0.000142419 -0.001456784 0.000352938 -0.000135773 -0.001335949 -0.000724580 -0.000142886 0.001452310 -0.000355050 0.000190039 -0.001212666 -0.000855945 0.000182850 0.001361804 -0.000517792 -0.000183123 -0.001365621 0.000515614 -0.000190002 0.001208034 0.000857858 0.000345672 0.000807356 0.000888285 0.000348935 -0.000988160 0.000640167 -0.000349041 0.000985167 -0.000642188 -0.000345471 -0.000810389 -0.000887373 0.000873544 0.000633332 -0.002129643 0.000895746 -0.000081346 -0.002260016 -0.000873990 -0.000636157 0.002128818 -0.000895656 0.000077878 0.002260150 0.003387141 0.003498614 0.007982423 0.003425617 -0.005378998 0.006821707 -0.003385697 -0.003494207 -0.007985656 -0.003426318 0.005382673 -0.006818765 0.000836288 0.008735733 0.000908704 -0.000791105 0.008708567 0.001304360 0.000791668 -0.008709124 -0.001300650 -0.000836790 -0.008735272 -0.000912181 -0.003503012 0.004112978 -0.001342939 0.003514109 0.003646842 0.002334221 -0.003513605 -0.003647831 -0.002332721 0.003502553 -0.004113274 0.001341263 -0.003916313 0.000268916 -0.002123810 0.003915546 -0.000270167 0.002123259 0.016556239 0.004508362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.914633313116 -887.914702210768 -0.000068897652 -887.914701319821 0.000000890947 -887.914702663253 -0.000001343432 -887.914702734427 -0.000000071173 -887.914702742655 -0.000000008228 -887.914702742909 -0.000000000254 -887.914702742936 -0.000000000027 -887.914702743 8 8.832135024239e+02 -5.033010255895e+03 1.758031006661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.313069 -14.313069 -10.180453 -10.180453 -10.180350 -10.180349 -10.148443 -10.148442 -10.144406 -10.144406 -10.139590 -10.139590 -10.139530 -10.139529 -10.087983 -10.087981 -10.063883 -10.063881 -10.047762 -10.047760 -10.040208 -10.040126 -1.147719 -1.147715 -0.977470 -0.977468 -0.937479 -0.937479 -0.913767 -0.912349 -0.878939 -0.858799 -0.830709 -0.818321 -0.818315 -0.804139 -0.788615 -0.773733 -0.743445 -0.707676 -0.701821 -0.701186 -0.679737 -0.675373 -0.675367 -0.668329 -0.650268 -0.649277 -0.629024 -0.628801 -0.624939 -0.624803 -0.616427 -0.616016 -0.606706 -0.605435 -0.575868 -0.557282 -0.552361 -0.549732 -0.549034 -0.548147 -0.547524 -0.544192 -0.530810 -0.530029 -0.511296 -0.504797 -0.501448 -0.488659 -0.482097 -0.481075 -0.475943 -0.470485 -0.468927 -0.458887 -0.457437 -0.440560 -0.436762 -0.427902 -0.426550 -0.306425 -0.306245 -0.273351 -0.273351 -0.150779 -0.150622 -0.139896 -0.139244 -0.107878 -0.107574 -0.099516 -0.099247 -0.088111 -0.085495 -0.073032 -0.072820 -0.072524 -0.067600 -0.064948 -0.064917 -0.062595 -0.059491 -0.047363 -0.045401 -0.044916 -0.040823 -0.039503 -0.034083 -0.018945 -0.014776 -0.013403 -0.011775 -0.002867 -0.002865 -0.001357 0.003452 0.005664 0.011903 0.012630 0.017424 0.026133 0.035899 0.037264 0.038738 0.042738 0.043646 0.050316 0.053440 0.059479 0.059803 0.064333 0.065171 0.068016 0.075429 0.077072 0.083191 0.095809 0.098886 0.099911 0.101187 0.107974 0.110775 0.116939 0.118184 0.124222 0.125424 0.137678 0.137686 0.138588 0.152581 0.153131 0.154631 0.155044 0.157735 0.157975 0.159971 0.166762 0.167717 0.170885 0.173807 0.184964 0.186654 0.199356 0.203684 0.213822 0.215680 0.215780 0.221953 0.224834 0.226226 0.228502 0.246576 0.254802 0.258133 0.259180 0.295576 0.304974 0.307332 0.310565 0.315024 0.315123 0.328778 0.341629 0.347301 0.358048 0.370407 0.370519 0.376425 0.387129 0.389792 0.394486 0.395961 0.401993 0.424036 0.429744 0.430352 0.438277 0.474538 0.483163 0.488343 0.494981 0.591422 0.638890 0.647800 0.650999 0.654407 0.663580 0.674391 0.702976 0.703402 0.703486 0.710431 0.711818 0.725027 0.730903 0.735409 0.737075 0.771398 0.777093 0.794113 0.807273 0.809553 0.825656 0.829891 0.845411 0.848662 0.862168 0.863590 0.870360 0.883961 0.905330 0.947033 0.950094 0.955555 0.957240 0.961516 0.972677 0.974119 0.982576 0.994084 1.008353 1.019714 1.022654 1.027402 1.077453 1.092408 1.115692 1.118108 1.125179 1.127841 1.174069 1.216066 1.244042 1.272598 1.272627 1.310561 1.394944 22.096244 22.102194 22.245130 22.245178 22.301658 22.324462 22.326190 22.331077 22.377440 22.405773 22.408243 22.408263 22.438277 22.467299 22.486094 22.490187 22.492119 22.505694 22.524087 22.535264 31.218591 31.218882 22.045640 22.045646 15.955345 15.955358 15.955447 15.955477 15.957473 15.957540 15.955659 15.955692 15.954681 15.954688 15.954726 15.954743 15.957346 15.957603 15.957968 15.958190 15.957969 15.958159 15.958735 15.957389 1.915982 1.916106 1.566206 1.566310 1.703480 1.703469 1.450833 1.470140 1.402118 1.469706 1.502036 1.598283 1.598279 1.554834 1.542559 1.457187 1.412121 1.332474 1.114812 1.149090 1.304419 1.448527 1.448523 1.196383 1.451710 1.444667 1.267561 1.284059 1.113325 1.119584 1.290044 1.325238 1.033163 1.053311 0.916934 1.027878 1.122839 1.315493 1.373670 1.355227 1.402387 1.223345 1.232634 1.048664 1.168499 1.062567 1.348976 1.315259 1.066809 1.228153 1.453176 1.182942 1.197337 1.082528 1.198034 1.066012 1.181278 1.023351 1.584748 1.676001 1.677475 1.464169 1.464177 1.724260 1.725442 1.659769 1.646050 1.363367 1.320719 1.343914 1.376147 1.184438 1.151366 1.105421 1.372157 1.313021 1.133724 1.429326 1.430124 1.352811 1.372543 1.092230 1.196209 1.197303 1.294371 1.403880 1.180618 1.231285 1.231609 1.198532 1.053138 1.187997 1.140400 1.105405 1.330843 1.101961 1.111930 1.170982 1.559881 1.247135 1.152728 1.129820 1.302339 1.304819 1.431952 1.280074 1.330596 1.170255 1.206671 1.545163 1.583459 1.409790 1.528356 1.617789 1.719656 1.381422 1.061250 1.098554 1.618323 1.455656 1.468164 2.003201 1.440799 1.959798 2.032981 1.127598 1.265521 1.728486 1.411392 1.981414 1.454764 1.070076 1.863764 1.916320 1.592212 1.641865 1.475861 1.999211 1.757711 1.485133 1.515023 2.184536 1.666469 2.062893 1.603582 1.992199 2.005213 1.816601 1.747889 2.276287 2.219493 1.787119 2.069862 1.635564 2.211395 1.757800 1.643591 2.305885 2.435930 2.443073 2.478494 2.701682 1.908199 2.471209 1.717127 2.165499 2.338046 2.857518 1.570878 1.179015 2.323355 1.681043 1.992228 2.090460 2.023321 2.117031 1.684243 1.587410 2.001356 2.151140 2.396804 1.978311 2.717824 2.658700 2.613351 3.032046 2.917034 2.817820 2.791051 2.912733 2.825115 2.885882 2.765496 2.890807 2.692217 2.685035 3.048800 2.971191 3.088109 3.087156 2.401852 2.993308 3.100352 2.446644 3.014294 3.035879 2.899305 2.854887 2.860049 2.498541 2.608991 2.564439 2.611293 2.632905 2.620860 2.564385 2.581282 2.684875 2.566684 2.557556 2.547741 2.571276 2.597190 2.738231 2.791685 2.837577 3.094949 2.849042 3.114215 2.793586 2.869745 2.767305 3.340569 3.344825 2.787675 2.821957 57.403983 57.403758 57.404847 57.404852 57.413999 57.403013 57.400463 57.408593 57.409450 57.407943 57.395613 57.396022 57.405996 57.397903 57.386214 57.384953 57.385204 57.379984 57.378881 57.371959 80.072102 80.072137 8.832135024239D+02 PT2019.400S Fri Nov 3 20:16:05 2017 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.15932 0.83093 0.84953 0.67836 1.02125 1.00844 1.02588 0.15489 0.00527 0.31004 1.15932 0.83093 0.84953 0.67836 1.02125 1.00845 1.02588 0.15489 0.00530 0.31001 1.17428 0.81421 0.72304 0.62214 0.85987 0.92153 0.88258 0.04933 0.21287 0.13533 1.17428 0.81421 0.72304 0.62215 0.85987 0.92153 0.88258 0.04933 0.21287 0.13533 1.17428 0.81421 0.72303 0.62497 0.86106 0.92322 0.87912 0.05308 0.21556 0.12981 1.17428 0.81421 0.72303 0.62497 0.86106 0.92321 0.87912 0.05308 0.21555 0.12982 1.17428 0.81422 0.72249 0.62875 0.84864 0.92673 0.88972 0.03366 0.20448 0.13183 1.17428 0.81422 0.72249 0.62875 0.84864 0.92673 0.88972 0.03366 0.20447 0.13184 1.17428 0.81419 0.72522 0.62379 0.85468 0.93400 0.87759 0.04374 0.22483 0.11109 1.17428 0.81419 0.72522 0.62379 0.85468 0.93399 0.87760 0.04374 0.22481 0.11111 1.17436 0.81415 0.73589 0.69169 0.74330 0.98115 0.89798 0.01356 0.27202 0.10578 1.17436 0.81415 0.73589 0.69169 0.74330 0.98113 0.89799 0.01356 0.27200 0.10581 1.17442 0.81417 0.77353 0.47396 0.90618 0.86474 0.80599 0.06367 0.07558 0.15941 1.17442 0.81417 0.77354 0.47391 0.90604 0.88361 0.78724 0.06359 0.09059 0.14453 1.17442 0.81417 0.77354 0.47391 0.90605 0.88357 0.78726 0.06360 0.09055 0.14456 1.17442 0.81417 0.77353 0.47396 0.90619 0.86469 0.80603 0.06367 0.07556 0.15942 1.17439 0.81411 0.76080 0.54946 0.87857 0.96965 0.77248 0.01830 0.09493 0.14108 1.17439 0.81411 0.76080 0.54942 0.87861 0.96378 0.77829 0.01836 0.07159 0.16440 1.17439 0.81411 0.76080 0.54942 0.87860 0.96381 0.77827 0.01835 0.07164 0.16437 1.17439 0.81411 0.76080 0.54946 0.87856 0.96965 0.77249 0.01829 0.09499 0.14104 1.17447 0.81407 0.77172 0.52777 0.92267 0.91696 0.74862 0.15111 -0.07300 0.17410 1.17447 0.81407 0.77172 0.52777 0.92267 0.91694 0.74863 0.15111 -0.07297 0.17407 0.51398 0.27683 0.51399 0.27683 0.51398 0.27683 0.51398 0.27684 0.51365 0.27437 0.51365 0.27438 0.51365 0.27437 0.51365 0.27438 0.51260 0.27139 0.51260 0.27140 0.51260 0.27140 0.51260 0.27139 0.51096 0.25285 0.51096 0.25285 0.51096 0.25285 0.51096 0.25285 0.50375 0.23546 0.50375 0.23544 0.50375 0.23545 0.50375 0.23545 0.50184 0.20296 0.50184 0.20295 0.50184 0.20295 0.50184 0.20296 0.50151 0.21398 0.50150 0.21401 0.50151 0.21400 0.50151 0.21398 0.50327 0.19964 0.50327 0.19963 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 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 -0.043919 -0.043918 -0.395176 -0.395175 -0.398336 -0.398336 -0.374794 -0.374794 -0.383418 -0.383418 -0.429880 -0.429880 -0.111642 -0.111639 -0.111629 -0.111634 -0.173766 -0.173748 -0.173754 -0.173772 -0.128498 -0.128499 0.209192 0.209181 0.209191 0.209181 0.211983 0.211970 0.211975 0.211977 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.15933 0.83092 0.84992 0.67688 1.01781 1.00995 1.02567 0.15777 0.00741 0.31143 1.15933 0.83092 0.84992 0.67688 1.01781 1.00995 1.02567 0.15777 0.00740 0.31145 1.17430 0.81422 0.72280 0.62822 0.85195 0.92180 0.88074 0.04851 0.20804 0.13727 1.17430 0.81422 0.72280 0.62822 0.85195 0.92180 0.88074 0.04851 0.20803 0.13727 1.17430 0.81422 0.72281 0.63111 0.85313 0.92365 0.87717 0.05235 0.21309 0.13149 1.17430 0.81422 0.72281 0.63111 0.85313 0.92365 0.87717 0.05236 0.21309 0.13149 1.17429 0.81423 0.72246 0.63415 0.84065 0.92736 0.88777 0.03417 0.20058 0.13369 1.17429 0.81423 0.72246 0.63415 0.84065 0.92736 0.88777 0.03417 0.20057 0.13369 1.17430 0.81421 0.72547 0.62776 0.84783 0.93596 0.87545 0.04443 0.20923 0.11313 1.17430 0.81421 0.72547 0.62776 0.84783 0.93596 0.87545 0.04444 0.20923 0.11312 1.17437 0.81412 0.73872 0.68345 0.73809 0.98757 0.89735 0.01383 0.26855 0.10560 1.17437 0.81412 0.73872 0.68344 0.73809 0.98756 0.89736 0.01383 0.26855 0.10561 1.17443 0.81417 0.77560 0.46688 0.90431 0.86451 0.80913 0.06553 0.07647 0.16169 1.17442 0.81417 0.77548 0.46679 0.91039 0.88108 0.78706 0.06779 0.08789 0.14522 1.17442 0.81417 0.77548 0.46679 0.91042 0.88105 0.78706 0.06781 0.08787 0.14521 1.17443 0.81417 0.77560 0.46688 0.90434 0.86450 0.80911 0.06554 0.07644 0.16169 1.17440 0.81412 0.76183 0.55083 0.87496 0.96644 0.77146 0.02719 0.09399 0.13992 1.17440 0.81412 0.76172 0.55189 0.87299 0.96137 0.77859 0.02007 0.07533 0.16638 1.17440 0.81412 0.76172 0.55189 0.87298 0.96138 0.77860 0.02005 0.07536 0.16637 1.17440 0.81412 0.76183 0.55083 0.87496 0.96645 0.77145 0.02716 0.09402 0.13994 1.17449 0.81409 0.77253 0.53405 0.91960 0.90784 0.74825 0.15202 -0.06581 0.17547 1.17449 0.81409 0.77253 0.53405 0.91961 0.90785 0.74824 0.15202 -0.06581 0.17547 0.51315 0.28118 0.51317 0.28090 0.51315 0.28118 0.51317 0.28090 0.51299 0.27732 0.51301 0.27817 0.51301 0.27816 0.51299 0.27732 0.51224 0.27540 0.51227 0.27403 0.51227 0.27403 0.51224 0.27539 0.51161 0.25876 0.51144 0.25787 0.51161 0.25876 0.51144 0.25787 0.51013 0.23232 0.50991 0.23056 0.51013 0.23232 0.50991 0.23056 0.50760 0.19851 0.50767 0.19773 0.50767 0.19773 0.50760 0.19851 0.50444 0.20827 0.50448 0.20838 0.50448 0.20838 0.50444 0.20827 0.50581 0.19612 0.50581 0.19612 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 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 -0.047087 -0.047086 -0.387842 -0.387837 -0.393324 -0.393329 -0.369350 -0.369346 -0.367748 -0.367749 -0.421648 -0.421649 -0.112716 -0.110285 -0.110281 -0.112712 -0.175158 -0.176864 -0.176867 -0.175160 -0.132542 -0.132542 0.205663 0.205933 0.205668 0.205926 0.209692 0.208820 0.208828 0.209687 0.212361 0.213699 0.213692 0.212365 0.229627 0.230697 0.229631 0.230694 0.257543 0.259537 0.257545 0.259535 0.293891 0.294597 0.294598 0.293891 0.287291 0.287142 0.287141 0.287291 0.298067 0.298067 2.00000 2.73407725e-03 7.00026503e-02 7.00320285e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0069 0.1779 0.0178 0.1790 434.2366 -103.4604 -124.8194 -1.8784 7.9185 3.4960 365.5843 -172.1126 -193.4717 -1.8784 7.9185 3.4960 0.9309 -5.7186 -0.6833 -0.1490 8.0624 0.8294 -0.0526 -2.2897 -0.0580 0.1601 9617.6918 -541.1876 -510.8813 -422.9097 2745.3207 3.6514 -3.3192 -23.2027 -11.7342 -3922.5924 -5307.6902 -180.2536 224.5431 28.5571 19.6179 0 -887.9147027 8.831E-9 2.754E-5 271.8030043,-127.9615265,-143.8414778,-1.3965556,5.887245,2.5991669 C01 [X(C20H30N2)] -0.000003 0.0002668 0.0001049 @ 0.000029838 -0.000098422 0.000025561 -0.000030066 0.000098694 -0.000025291 0.000003532 -0.000001045 0.000030027 -0.000003488 0.000000692 -0.000030118 0.000008450 0.000000408 -0.000036370 -0.000008578 -0.000000654 0.000036672 -0.000013833 0.000000608 0.000037738 0.000013970 -0.000000812 -0.000038214 0.000044269 0.000005545 -0.000084428 -0.000044482 -0.000005916 0.000084859 -0.000045697 0.000030515 0.000092342 0.000045924 -0.000030854 -0.000093009 -0.000042892 0.000070286 -0.000063704 0.000031807 -0.000002366 0.000021403 -0.000031739 0.000002200 -0.000021561 0.000042968 -0.000070303 0.000063654 0.000019671 -0.000020671 0.000016354 0.000029878 -0.000051357 0.000003695 -0.000029919 0.000051276 -0.000003803 -0.000019736 0.000020420 -0.000016431 0.000044512 -0.000026460 0.000016230 -0.000044425 0.000026499 -0.000015995 -0.000001728 0.000003050 -0.000006305 -0.000001519 -0.000002007 -0.000008107 0.000001697 -0.000002792 0.000006150 0.000001562 0.000002253 0.000008363 -0.000000801 -0.000002718 0.000006750 -0.000001991 0.000003451 0.000009292 0.000002022 -0.000003226 -0.000009109 0.000000899 0.000002930 -0.000006948 0.000002025 0.000003537 -0.000003804 -0.000000353 -0.000001695 -0.000005526 0.000000496 0.000001870 0.000005865 -0.000002261 -0.000003330 0.000003660 -0.000009696 0.000004226 0.000012511 0.000004149 0.000001218 0.000006817 0.000009783 -0.000004092 -0.000012538 -0.000003930 -0.000001184 -0.000006895 -0.000003368 0.000008229 -0.000004822 0.000012483 -0.000010952 -0.000035076 0.000003201 -0.000008163 0.000005026 -0.000012709 0.000011010 0.000035204 0.000015053 -0.000001817 0.000019254 -0.000012227 0.000003050 -0.000008460 0.000012330 -0.000002993 0.000008352 -0.000015076 0.000001762 -0.000019219 -0.000002736 0.000004854 0.000000847 -0.000000949 0.000004490 -0.000001001 0.000000958 -0.000004449 0.000000968 0.000002715 -0.000004822 -0.000000830 -0.000005844 0.000002278 -0.000006630 0.000005848 -0.000002252 0.000006601 268.2273999999999 AuxInfo=1/0/N:3,4,5,6,7,8,21,22,9,10,17,19,18,20,11,12,13,15,14,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:52NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s2s10;s1;s2;s1;s2;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000201564 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H30N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2273999999999 2 1 AuxInfo=1/0/N:3,4,5,6,7,8,21,22,9,10,17,19,18,20,11,12,13,15,14,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:52NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s2s10;s1;s2;s1;s2;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2315.inp" -scrdir="/scratch/" chk=000201564-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 000201564 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000056 0.064174 0.024019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.255183e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.8510237231 280 648 280 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H30N2(2+) 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 0 268.2273999999999 AuxInfo=1/0/N:3,4,5,6,7,8,21,22,9,10,17,19,18,20,11,12,13,15,14,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:52NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s2s10;s1;s2;s1;s2;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5811325 0.0391151 0.0389121 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= 18528 NPrTT= 92358 LenC2= 12126 LenP2D= 37426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.03D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 244 244 244 244 246 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -887.532108424073 -887.222353658023 0.309754766050 -887.840479976171 -0.618126318148 -887.907944205140 -0.067464228969 -887.912932995857 -0.004988790717 -887.914185431325 -0.001252435468 -887.914384108398 -0.000198677073 -887.914448263959 -0.000064155561 -887.914452063075 -0.000003799116 -887.914645396653 -0.000193333578 -887.914646902444 -0.000001505790 -887.914646350901 0.000000551543 -887.914647050345 -0.000000699444 -887.914647057093 -0.000000006748 -887.914647057178 -0.000000000085 -887.914647057252 -0.000000000074 -887.914647057 16 8.832137621543e+02 -5.033010828212e+03 1.758031395278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 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= 402652380 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= 540000000 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= 1.61D-14 1.00D-09 XBig12= 4.03D+02 8.71D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 9.95D+01 1.85D+00. 156 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 2.76D-01 6.14D-02. 155 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.01D-05 5.60D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.34D-08 1.72D-05. 3 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 8.55D-13 7.96D-08. 1 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.13D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 696 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.171 -2.428 201.430 39.035 2.277 150.287 435.752 -5.175 418.531 92.259 8.093 260.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4815.700S Fri Nov 3 20:36:26 2017 -14.31306 -14.31306 -10.18045 -10.18045 -10.18034 -10.18034 -10.14844 -10.14844 -10.14439 -10.14439 -10.13958 -10.13958 -10.13952 -10.13952 -10.08798 -10.08798 -10.06388 -10.06388 -10.04776 -10.04776 -10.04021 -10.04013 -1.14772 -1.14771 -0.97747 -0.97746 -0.93748 -0.93748 -0.91377 -0.91235 -0.87894 -0.85880 -0.83071 -0.81832 -0.81831 -0.80414 -0.78861 -0.77373 -0.74344 -0.70768 -0.70182 -0.70118 -0.67974 -0.67537 -0.67536 -0.66833 -0.65027 -0.64927 -0.62902 -0.62880 -0.62494 -0.62480 -0.61642 -0.61601 -0.60670 -0.60543 -0.57587 -0.55728 -0.55236 -0.54973 -0.54903 -0.54814 -0.54752 -0.54419 -0.53081 -0.53003 -0.51130 -0.50480 -0.50144 -0.48865 -0.48210 -0.48107 -0.47594 -0.47048 -0.46893 -0.45889 -0.45744 -0.44056 -0.43676 -0.42790 -0.42655 -0.30642 -0.30624 -0.27334 -0.27334 -0.15077 -0.15062 -0.13989 -0.13924 -0.10788 -0.10757 -0.09951 -0.09924 -0.08811 -0.08549 -0.07303 -0.07282 -0.07252 -0.06759 -0.06494 -0.06491 -0.06259 -0.05948 -0.04736 -0.04540 -0.04491 -0.04082 -0.03950 -0.03408 -0.01895 -0.01477 -0.01340 -0.01177 -0.00286 -0.00285 -0.00135 0.00346 0.00567 0.01191 0.01263 0.01743 0.02613 0.03594 0.03726 0.03875 0.04274 0.04365 0.05033 0.05346 0.05950 0.05982 0.06434 0.06519 0.06812 0.07543 0.07712 0.08322 0.09587 0.09889 0.09992 0.10120 0.10797 0.11077 0.11694 0.11820 0.12422 0.12542 0.13767 0.13768 0.13860 0.15274 0.15323 0.15470 0.15504 0.15775 0.15798 0.15998 0.16675 0.16774 0.17087 0.17379 0.18499 0.18665 0.19936 0.20367 0.21383 0.21569 0.21579 0.22195 0.22484 0.22622 0.22850 0.24658 0.25481 0.25814 0.25918 0.29557 0.30499 0.30733 0.31058 0.31503 0.31513 0.32879 0.34163 0.34730 0.35805 0.37041 0.37052 0.37643 0.38713 0.38979 0.39448 0.39595 0.40201 0.42406 0.42962 0.43023 0.43829 0.47453 0.48316 0.48837 0.49501 0.59146 0.63890 0.64782 0.65101 0.65441 0.66358 0.67439 0.70298 0.70340 0.70349 0.71045 0.71182 0.72505 0.73092 0.73541 0.73708 0.77141 0.77712 0.79413 0.80729 0.80955 0.82569 0.82990 0.84541 0.84868 0.86218 0.86366 0.87044 0.88398 0.90533 0.94702 0.95008 0.95555 0.95725 0.96154 0.97269 0.97412 0.98257 0.99409 1.00835 1.01971 1.02265 1.02740 1.07747 1.09241 1.11570 1.11812 1.12518 1.12785 1.17407 1.21606 1.24405 1.27262 1.27265 1.31057 1.39494 22.09625 22.10220 22.24514 22.24518 22.30166 22.32447 22.32620 22.33108 22.37744 22.40577 22.40825 22.40827 22.43828 22.46730 22.48610 22.49020 22.49213 22.50570 22.52409 22.53527 31.21860 31.21889 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 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 -0.047202 -0.047202 -0.387848 -0.387842 -0.393324 -0.393329 -0.369356 -0.369353 -0.367789 -0.367791 -0.421540 -0.421540 -0.112542 -0.110115 -0.110111 -0.112538 -0.175240 -0.176958 -0.176961 -0.175242 -0.132506 -0.132506 0.205659 0.205942 0.205663 0.205935 0.209687 0.208828 0.208835 0.209682 0.212355 0.213708 0.213702 0.212359 0.229631 0.230686 0.229635 0.230684 0.257523 0.259495 0.257526 0.259493 0.293861 0.294536 0.294537 0.293862 0.287278 0.287163 0.287162 0.287277 0.298065 0.298066 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C C C C C C C C C C C C C -0.047202 -0.047202 0.023753 0.023756 0.025191 0.025189 0.056707 0.056709 0.092529 0.092528 0.095479 0.095478 0.181319 0.184421 0.184426 0.181324 0.112038 0.110204 0.110201 0.112034 0.165559 0.165559 2.00000 4.03707322e-06 2.82275541e-04 -4.73601388e-05 3.19171443e+02 -2.42829013e+00 2.01429843e+02 3.90351014e+01 2.27710561e+00 1.50287454e+02 -14.9852 -13.5860 -3.8738 -0.0020 0.0009 0.0016 2.1062 8.7411 18.2938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.5862 8.7411 18.0224 18.2939 42.4714 43.2588 49.5224 76.7638 82.5451 90.2245 112.6679 117.4731 128.0881 149.1510 151.8621 155.9594 200.2259 245.8322 274.8833 356.1894 359.9305 370.9923 371.3569 394.0133 394.0158 449.1869 456.3791 497.4890 506.9323 588.1811 591.7945 642.5917 642.5951 690.3971 690.5344 725.3194 731.5689 743.4082 761.8423 775.3224 775.6298 790.8988 798.5939 798.6949 840.6834 863.2166 863.7949 903.3437 951.2369 951.5398 967.5175 978.7819 987.5575 987.6864 988.4838 1010.5171 1015.4561 1017.2805 1023.9915 1025.2333 1025.2855 1033.6763 1050.1795 1051.2122 1051.7969 1059.7429 1071.6323 1073.1815 1074.2285 1077.1934 1096.4048 1147.8820 1148.0737 1154.7014 1159.7944 1185.9830 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