Gaussian 09 GINC-KIMIK2029 CBGUSER 000295320 EM64L-G09RevD.01 23-Apr-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 348.2689999999997 0 1 AuxInfo=1/0/N:20,21,9,10,24,25,26,27,28,13,14,22,23,16,17,15,5,6,11,12,7,8,18,19,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:52O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5;s6;;;s5;s6;s11s12;s7;s8;s1s3s11;s2s4s12;s9;s10;s11;s12;s13;s14;s16s24;s17s25;s22s23;s9;s9;s10;s10;s3;s4;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23516.inp" -scrdir="/scratch/" chk=000295320.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 000295320 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 28 18 19 7 18 33 8 19 34 7 9 13 8 10 14 16 17 20 29 30 21 31 32 15 18 22 15 19 23 24 35 25 36 37 26 38 27 39 40 41 42 43 44 45 28 46 28 47 26 48 27 49 50 51 52 1.2144 1.2145 1.4354 1.4046 1.0266 1.4354 1.4045 1.0267 1.4198 1.5063 1.3998 1.4198 1.5063 1.3998 1.4047 1.4047 1.5283 1.1112 1.1097 1.5282 1.1098 1.1112 1.399 1.5044 1.4009 1.399 1.5044 1.401 1.3978 1.0901 1.3978 1.0901 1.0916 1.3957 1.0959 1.3957 1.0959 1.0959 1.0978 1.0957 1.0978 1.0958 1.0957 1.3981 1.0923 1.3981 1.0923 1.3962 1.0876 1.3962 1.0876 1.0896 1.0896 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 8 8 19 7 7 9 8 8 10 3 3 5 4 4 6 5 5 5 20 20 29 6 6 6 21 21 31 15 15 18 15 15 19 5 5 24 6 6 25 11 11 12 7 7 26 8 8 27 1 1 3 2 2 4 9 9 9 40 40 41 10 10 10 43 43 44 11 11 28 12 12 28 13 13 26 14 14 27 16 16 24 17 17 25 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 33 33 19 34 34 9 13 13 10 14 14 5 16 16 6 17 17 20 29 30 29 30 30 21 31 32 31 32 32 18 22 22 19 23 23 24 35 35 25 36 36 12 37 37 26 38 38 27 39 39 3 11 11 4 12 12 40 41 42 41 42 42 43 44 45 44 45 45 28 46 46 28 47 47 26 48 48 27 49 49 24 50 50 25 51 51 23 52 52 126.4266 115.4713 118.096 126.4175 115.455 118.1134 122.5283 118.5265 118.943 122.5124 118.5267 118.9587 118.5317 121.2611 120.2068 118.5236 121.2634 120.2129 111.4944 109.9905 110.9763 109.4638 110.3679 104.3043 111.5073 110.9587 109.9811 110.3598 109.4679 104.3227 120.1983 120.6588 119.105 120.2484 120.6511 119.0635 121.2176 119.4 119.3824 121.2127 119.3996 119.3877 119.1409 120.4292 120.4299 119.9462 120.3825 119.6712 119.9397 120.3797 119.6806 124.1767 123.2153 112.6074 124.1681 123.2023 112.6293 112.1011 111.0924 111.3607 106.6628 107.8583 107.521 111.1113 111.3839 112.1257 107.4964 106.6636 107.8109 119.6799 119.9998 120.3197 119.6847 119.9889 120.3258 119.7342 119.9996 120.2661 119.7378 119.9986 120.2635 120.367 119.4673 120.1657 120.3679 119.4675 120.1646 120.1731 119.9154 119.9115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 33 33 7 7 33 33 19 19 34 34 8 8 34 34 9 9 13 13 7 7 7 13 13 13 7 7 9 9 10 10 14 14 8 8 8 14 14 14 8 8 10 10 3 3 5 5 4 4 6 6 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 18 18 22 22 15 15 22 22 15 15 18 18 19 19 23 23 15 15 23 23 15 15 19 19 5 5 35 35 6 6 36 36 7 7 38 38 8 8 39 39 11 11 46 46 12 12 47 47 13 13 48 48 14 14 49 49 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 7 7 7 7 18 18 18 18 8 8 8 8 19 19 19 19 7 7 7 7 9 9 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 18 18 18 18 22 22 22 22 15 15 15 15 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 26 26 26 26 27 27 27 27 5 16 5 16 1 11 1 11 6 17 6 17 2 12 2 12 3 16 3 16 20 29 30 20 29 30 24 35 24 35 4 17 4 17 21 31 32 21 31 32 25 36 25 36 26 38 26 38 27 39 27 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 12 37 12 37 1 3 1 3 28 46 28 46 11 37 11 37 2 4 2 4 28 47 28 47 26 48 26 48 27 49 27 49 24 50 24 50 25 51 25 51 23 52 23 52 22 52 22 52 16 50 16 50 17 51 17 51 179.1071 -0.7043 -1.8132 178.3754 0.704 -179.5724 -178.3542 1.3694 -177.5887 2.5275 1.0095 -178.8743 0.2924 -179.9001 -178.2726 1.535 0.2347 -179.9518 179.6913 -0.4952 84.1437 -154.2329 -39.3324 -95.3107 26.3127 141.2132 0.3899 -179.5388 179.8663 -0.0624 0.1624 -179.9526 -179.2971 0.5879 -84.5122 38.9499 153.857 94.945 -141.5928 -26.6857 -0.4346 179.5007 -179.9136 0.0217 -179.8926 0.0078 0.299 -179.8005 179.5043 -0.5049 -0.3776 179.6132 -57.3494 61.8818 -178.2947 -179.2778 -60.0466 59.777 66.4715 -174.2973 -54.4738 -62.0689 178.1105 57.1926 174.1294 54.3088 -66.609 59.8588 -59.9618 179.1204 178.2418 -1.7522 0.5025 -179.4915 -110.1922 70.0812 67.5821 -112.1445 -1.0098 178.7016 -178.7736 0.9379 178.2809 -1.7251 0.5151 -179.4909 -111.2271 68.9632 66.574 -113.2357 -1.0177 178.6986 -178.8097 0.9066 -0.0849 179.9251 179.8438 -0.1462 0.0669 -179.9211 -179.8684 0.1436 0.0137 179.9576 -179.8874 0.0564 0.001 -179.9633 -179.9899 0.0458 0.5 -179.5051 -179.2105 0.7844 0.503 -179.492 -179.2123 0.7928 -0.1227 179.9339 179.8673 -0.0761 0.1562 -179.8798 -179.8558 0.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 312 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= 23436 NPrTT= 119976 LenC2= 18300 LenP2D= 54819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.90D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00392 0.00594 0.00682 0.00718 0.00796 0.00913 0.01372 0.01438 0.01441 0.01469 0.01554 0.01636 0.01645 0.01679 0.01760 0.01771 0.01878 0.01949 0.01991 0.02072 0.02084 0.02090 0.02093 0.02094 0.02100 0.02101 0.02104 0.02108 0.02109 0.02114 0.02127 0.02128 0.02130 0.02135 0.02141 0.02142 0.02248 0.02953 0.03999 0.04085 0.04410 0.05053 0.05424 0.05439 0.05454 0.05483 0.05614 0.05622 0.09413 0.09476 0.12925 0.12964 0.14286 0.15730 0.15906 0.15968 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16015 0.16041 0.16106 0.16162 0.20182 0.21699 0.21957 0.21994 0.22000 0.22104 0.22494 0.22563 0.22946 0.23115 0.23501 0.23706 0.24452 0.24493 0.24927 0.24992 0.25031 0.25088 0.25289 0.25877 0.29006 0.29546 0.30060 0.31662 0.31747 0.31796 0.32457 0.32473 0.32576 0.32634 0.33590 0.33860 0.33922 0.34036 0.34099 0.34147 0.34163 0.34169 0.34376 0.34543 0.34552 0.34760 0.34783 0.34804 0.34853 0.34860 0.35089 0.35099 0.35105 0.37444 0.39251 0.40435 0.40890 0.41137 0.41318 0.41800 0.42674 0.43150 0.43233 0.43430 0.43965 0.44422 0.44603 0.45363 0.45510 0.45644 0.45810 0.45892 0.45900 0.46120 0.46155 0.46232 0.49317 0.51987 0.55371 0.81898 0.97925 RFO step: Lambda=-3.20644299D-08. 1 2 0.00120657 0.00000060 0.00000019 0.00000001 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 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 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 2.39946 2.39965 2.69680 2.63776 1.92958 2.69617 2.63682 1.92948 2.70797 2.88369 2.67215 2.70816 2.88370 2.67157 2.68453 2.68412 2.93848 2.08859 2.10062 2.93834 2.09964 2.08801 2.67957 2.85551 2.67917 2.68034 2.85691 2.67886 2.66963 2.07304 2.67008 2.07309 2.07542 2.66486 2.06189 2.66510 2.06203 2.08937 2.08632 2.08849 2.08639 2.08904 2.09141 2.66550 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2.10492 2.07975 2.09851 2.09913 2.09207 2.09198 -3.11407 0.04114 -0.02922 3.12599 0.09389 -3.05940 -2.99066 0.13922 3.11470 -0.02996 -0.10139 3.03714 0.06807 -3.08392 -2.99862 0.13257 0.05198 -3.10303 -3.12176 0.00642 1.36127 -2.81738 -0.80506 -1.74771 0.35682 2.36915 -0.00509 3.13626 3.10521 -0.03663 -0.04383 3.10078 3.13544 -0.00313 -1.35683 0.81045 2.82311 1.74650 -2.36940 -0.35674 0.00668 -3.13525 -3.09814 0.04312 3.12384 -0.02673 -0.00376 3.12886 3.14120 -0.00423 -0.00354 3.13421 -1.02701 1.05494 -3.13696 -3.13399 -1.05204 1.03925 1.15672 -3.04452 -0.95323 -1.08350 3.10435 0.98858 3.01493 0.91960 -1.19618 1.02282 -1.07251 3.09490 3.12102 -0.01705 0.01926 -3.11882 -2.62728 0.52561 0.47516 -2.65513 -0.04313 3.10043 3.13604 -0.00359 3.13681 -0.00831 0.02367 -3.12145 -2.67202 0.47962 0.44162 -2.68992 -0.04324 3.10367 3.12510 -0.01119 0.00104 3.14155 -3.14030 0.00020 -0.00346 -3.14036 3.13847 0.00158 -0.00043 3.13997 -3.13286 0.00754 0.00691 -3.14000 -3.13076 0.00553 0.02391 -3.11970 -3.11971 0.01985 0.01974 -3.11982 -3.12734 0.01628 0.00180 -3.13858 -3.13870 0.00410 -0.00347 -3.13969 3.13341 -0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.006896 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.895430e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 28 18 19 7 18 33 8 19 34 7 9 13 8 10 14 16 17 20 29 30 21 31 32 15 18 22 15 19 23 24 35 25 36 37 26 38 27 39 40 41 42 43 44 45 28 46 28 47 26 48 27 49 50 51 52 1.2697 1.2698 1.4271 1.3958 1.0211 1.4267 1.3953 1.021 1.433 1.526 1.414 1.4331 1.526 1.4137 1.4206 1.4204 1.555 1.1052 1.1116 1.5549 1.1111 1.1049 1.418 1.5111 1.4178 1.4184 1.5118 1.4176 1.4127 1.097 1.4129 1.097 1.0983 1.4102 1.0911 1.4103 1.0912 1.1056 1.104 1.1052 1.1041 1.1055 1.1067 1.4105 1.0946 1.4107 1.0946 1.4123 1.0952 1.4122 1.0951 1.0955 1.0955 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 18 8 8 19 7 7 9 8 8 10 3 3 5 4 4 6 5 5 5 20 20 29 6 6 6 21 21 31 15 15 18 15 15 19 5 5 24 6 6 25 11 11 12 7 7 26 8 8 27 1 1 3 2 2 4 9 9 9 40 40 41 10 10 10 43 43 44 11 11 28 12 12 28 13 13 26 14 14 27 16 16 24 17 17 25 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 33 33 19 34 34 9 13 13 10 14 14 5 16 16 6 17 17 20 29 30 29 30 30 21 31 32 31 32 32 18 22 22 19 23 23 24 35 35 25 36 36 12 37 37 26 38 38 27 39 39 3 11 11 4 12 12 40 41 42 41 42 42 43 44 45 44 45 45 28 46 46 28 47 47 26 48 48 27 49 49 24 50 50 25 51 51 23 52 52 129.0514 115.1269 115.7499 129.1787 115.0299 115.667 122.1998 118.1412 119.6336 122.0666 118.1612 119.737 117.6577 121.8881 120.4496 117.6038 121.9392 120.4568 113.1857 108.7082 111.4571 108.4637 109.6248 105.0316 112.957 111.5697 108.7852 109.7318 108.4773 104.9595 123.1775 119.297 117.4877 123.3963 119.2384 117.3462 121.7923 118.5175 119.6902 121.766 118.5404 119.6937 120.692 119.4707 119.8371 119.7891 119.088 121.1208 119.7739 119.02 121.2057 124.1927 121.0289 114.7749 124.1837 121.0576 114.7559 112.1918 110.2356 110.8982 107.1181 108.0215 108.2124 110.2741 111.0912 111.6964 108.2781 106.9028 108.4426 120.1893 118.2739 121.5366 120.2414 118.1915 121.5663 119.2273 120.2078 120.5648 119.238 120.1945 120.567 120.5995 119.1651 120.2353 120.6025 119.1611 120.2357 120.2711 119.8668 119.862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 33 33 7 7 33 33 19 19 34 34 8 8 34 34 9 9 13 13 7 7 7 13 13 13 7 7 9 9 10 10 14 14 8 8 8 14 14 14 8 8 10 10 3 3 5 5 4 4 6 6 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 18 18 22 22 15 15 22 22 15 15 18 18 19 19 23 23 15 15 23 23 15 15 19 19 5 5 35 35 6 6 36 36 7 7 38 38 8 8 39 39 11 11 46 46 12 12 47 47 13 13 48 48 14 14 49 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 7 7 7 7 18 18 18 18 8 8 8 8 19 19 19 19 7 7 7 7 9 9 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 18 18 18 18 22 22 22 22 15 15 15 15 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 26 26 26 26 27 27 27 5 16 5 16 1 11 1 11 6 17 6 17 2 12 2 12 3 16 3 16 20 29 30 20 29 30 24 35 24 35 4 17 4 17 21 31 32 21 31 32 25 36 25 36 26 38 26 38 27 39 27 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 12 37 12 37 1 3 1 3 28 46 28 46 11 37 11 37 2 4 2 4 28 47 28 47 26 48 26 48 27 49 27 49 24 50 24 50 25 51 25 51 23 52 23 52 22 52 22 52 16 50 16 50 17 51 17 -178.4311 2.3475 -1.678 179.1006 5.3773 -175.2851 -171.3589 7.9787 178.5091 -1.6457 -5.7672 174.078 3.887 -176.7212 -171.8141 7.5778 2.9755 -177.7914 -178.8646 0.3685 77.9848 -161.4319 -46.1348 -100.1485 20.4348 135.7319 -0.2932 179.6931 177.9154 -2.0983 -2.4917 177.6607 179.6739 -0.1736 -77.7362 46.4386 161.7573 100.0649 -135.7603 -20.4415 0.3725 -179.6373 -177.514 2.4762 178.9856 -1.5293 -0.2145 179.2707 179.9568 -0.2716 -0.2023 179.5692 -58.8306 60.4559 -179.7219 -179.5526 -60.2661 59.5561 66.2837 -174.4298 -54.6076 -62.0698 177.8758 56.6521 172.7541 52.6996 -68.524 58.6122 -61.4422 177.3341 178.8167 -0.9827 1.1102 -178.6892 -150.5024 30.1371 27.243 -152.1175 -2.484 177.6351 179.6798 -0.2011 179.7269 -0.4744 1.3599 -178.8414 -153.0964 27.4908 25.2993 -154.1134 -2.4857 177.8238 179.0492 -0.6413 0.0603 180.0001 -179.9258 0.014 -0.1905 -179.923 179.8194 0.0869 -0.0265 179.905 -179.501 0.4306 0.3927 -179.9105 -179.3737 0.3231 1.3783 -178.7386 -178.7447 1.1383 1.1338 -178.7493 -179.1863 0.9306 0.1046 -179.8263 -179.8351 0.2341 -0.2 -179.8935 179.5315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2689999999997 AuxInfo=1/0/N:20,21,9,10,24,25,26,27,28,13,14,22,23,16,17,15,5,6,11,12,7,8,18,19,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:52O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5;s6;;;s5;s6;s11s12;s7;s8;s1s3s11;s2s4s12;s9;s10;s11;s12;s13;s14;s16s24;s17s25;s22s23;s9;s9;s10;s10;s3;s4;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2810818 0.0729296 0.0700592 -10.01406 -9.95038 -9.95018 -9.93240 -9.93233 -9.92918 -9.92472 -9.92458 -9.92328 -9.91404 -9.91383 -9.91124 -9.91104 -9.90071 -9.90052 -9.89806 -9.89787 -9.89697 -9.89680 -9.89311 -9.89297 -9.89167 -9.89155 -0.99007 -0.98979 -0.86878 -0.86828 -0.81075 -0.78165 -0.77964 -0.72545 -0.72512 -0.72153 -0.71094 -0.67625 -0.67447 -0.66151 -0.66129 -0.60494 -0.60088 -0.58126 -0.58113 -0.57259 -0.56335 -0.54060 -0.53193 -0.52418 -0.51521 -0.50295 -0.48280 -0.47727 -0.44962 -0.44920 -0.43711 -0.43359 -0.42982 -0.41646 -0.41553 -0.40665 -0.39995 -0.39857 -0.38804 -0.38277 -0.38257 -0.38073 -0.37969 -0.37832 -0.37083 -0.36773 -0.36009 -0.35783 -0.34808 -0.33780 -0.33546 -0.33501 -0.33140 -0.32162 -0.32057 -0.31951 -0.31909 -0.30199 -0.30146 -0.29499 -0.29486 -0.27650 -0.27585 -0.25479 -0.25182 -0.22169 -0.22156 -0.21647 -0.21363 -0.19793 -0.19739 -0.06867 -0.06379 -0.04275 -0.04215 -0.03241 -0.03221 -0.00062 0.00010 0.03969 0.04327 0.07521 0.07660 0.09834 0.09899 0.10323 0.10397 0.10859 0.10909 0.11998 0.12145 0.12386 0.12464 0.12731 0.13478 0.13524 0.13964 0.14265 0.14371 0.14639 0.14824 0.16086 0.16295 0.16873 0.17321 0.17864 0.18082 0.18213 0.18274 0.18381 0.18991 0.19390 0.19550 0.20413 0.20585 0.21984 0.22564 0.22748 0.23410 0.23675 0.23897 0.24105 0.24899 0.25033 0.25076 0.25657 0.26076 0.26895 0.27245 0.27990 0.28058 0.28425 0.28556 0.28943 0.29522 0.29972 0.30299 0.30480 0.31144 0.31744 0.32648 0.32942 0.33682 0.34238 0.34710 0.35200 0.35900 0.36124 0.36315 0.36496 0.37014 0.37350 0.37494 0.37748 0.37800 0.38055 0.38373 0.38994 0.39255 0.39512 0.39996 0.40348 0.40902 0.41319 0.41475 0.41626 0.41664 0.42209 0.43441 0.43759 0.44684 0.45441 0.45754 0.46297 0.46663 0.46930 0.47972 0.48282 0.48875 0.48947 0.49822 0.50783 0.51187 0.52604 0.54155 0.54811 0.55946 0.56527 0.57235 0.57697 0.58457 0.59235 0.60458 0.60817 0.61724 0.62186 0.62479 0.63213 0.63454 0.64726 0.64797 0.64990 0.65742 0.68078 0.68378 0.71027 0.71433 0.72041 0.73049 0.73355 0.74267 0.74998 0.77837 0.78785 0.79277 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 0.1783 0.2429 0.0473 0.3049 -162.9079 -155.0485 -161.4471 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AuxInfo=1/0/N:20,21,9,10,24,25,26,27,28,13,14,22,23,16,17,15,5,6,11,12,7,8,18,19,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:52O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5;s6;;;s5;s6;s11s12;s7;s8;s1s3s11;s2s4s12;s9;s10;s11;s12;s13;s14;s16s24;s17s25;s22s23;s9;s9;s10;s10;s3;s4;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2365682 0.0993312 0.0771838 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= 315 315 315 315 315 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 23436 NPrTT= 119976 LenC2= 19155 LenP2D= 57842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.86D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 314 314 314 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1186.79445109943 -1186.71484836182 0.079602737607 -1187.15366542407 -0.438817062250 -1187.18252624331 -0.028860819233 -1187.35706080252 -0.174534559219 -1187.36551900033 -0.008458197807 -1187.36643912054 -0.000920120207 -1187.36661630913 -0.000177188591 -1187.36662713737 -0.000010828242 -1187.36671554954 -0.000088412166 -1187.36673068730 -0.000015137760 -1187.36672946352 0.000001223782 -1187.36673086362 -0.000001400106 -1187.36673090867 -0.000000045047 -1187.36673090911 -0.000000000446 -1187.36673090930 -0.000000000186 -1187.36673090927 0.000000000030 -1187.36673091 17 1.182546734190e+03 -7.474265736162e+03 2.748651828783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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. 7.01329581e-02 9.55453609e-02 1.86016544e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 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 0.025261377 -0.006771999 -0.068989535 -0.025816186 -0.004509855 0.068961124 0.004548107 0.005217708 0.001662358 -0.004476168 0.005242770 -0.001951019 -0.004189098 0.003728045 0.002286406 -0.001109576 -0.004333006 -0.004316300 -0.011530543 -0.007109371 0.002822445 0.012126862 -0.006407452 -0.002304195 -0.007467082 0.008272242 0.002719545 -0.003349628 -0.008279309 -0.006919206 0.010837096 0.004162110 -0.001811293 -0.010968752 0.004101893 0.001530435 0.003084650 0.002699135 0.002956363 -0.002863452 0.002808125 -0.002956049 -0.000088737 0.005823039 -0.000208360 -0.000844010 -0.006331226 -0.016682945 0.001785838 -0.004269075 0.017179369 -0.022096017 0.007254773 0.068358513 0.022591278 0.004775353 -0.068380109 0.001333921 -0.005551241 0.007194220 0.006036770 0.005322962 -0.004654241 0.006608508 -0.006217393 -0.003555952 -0.006493082 -0.006189397 0.003986366 0.010422697 0.006294390 0.000548547 -0.009572411 0.007567083 -0.000490151 0.004682265 0.001263322 -0.006439539 -0.004716047 0.001569240 0.006382882 0.000040487 -0.011312882 0.000311983 0.000917476 -0.003043526 -0.002417885 -0.001023769 -0.000576574 0.001108398 0.001032168 -0.000170136 -0.001082959 0.001644407 0.000937688 0.003448146 -0.000636928 -0.002311380 -0.005667542 0.000561565 -0.002329523 0.005822545 -0.000079782 0.002120139 0.004115258 -0.000810091 0.000700921 -0.004553004 0.000030661 0.003140741 -0.000039736 0.000100348 0.001739406 0.004781146 -0.000366321 0.001158860 -0.004911674 -0.001338222 -0.005342197 -0.003626530 0.004414241 0.001069589 0.000388611 -0.003562920 -0.000929570 0.005497146 -0.002593163 0.003710170 0.000241474 0.003632206 -0.001040185 -0.005305996 0.004370617 -0.000814709 0.005096475 0.001892340 -0.000314661 -0.000606082 -0.001836691 -0.000254552 0.000613335 0.004496215 0.003229772 -0.000025357 -0.004617711 0.003040472 -0.000174098 0.001808795 0.000248433 -0.003515883 -0.001835229 0.000368338 0.003495501 0.000020719 -0.003157502 0.000077046 0.068989535 0.012555460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1187.39050790045 -1187.39051971428 -0.000011813838 -1187.39051951456 0.000000199724 -1187.39051977224 -0.000000257682 -1187.39051978670 -0.000000014460 -1187.39051979171 -0.000000005009 -1187.39051979208 -0.000000000365 -1187.39051979212 -0.000000000040 -1187.39051979 8 1.181319570694e+03 -7.567456614479e+03 2.795641260857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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 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-9.959011 -9.942356 -9.942262 -9.941800 -9.928151 -9.927874 -9.927535 -9.923897 -9.923659 -9.921851 -9.920553 -9.910074 -9.909909 -9.907366 -9.907360 -9.906566 -9.906543 -9.906323 -9.901994 -9.901899 -9.900592 -0.961228 -0.960985 -0.874795 -0.874355 -0.806336 -0.780703 -0.778869 -0.725991 -0.724490 -0.720169 -0.711253 -0.678191 -0.677738 -0.665453 -0.663766 -0.608660 -0.604645 -0.586980 -0.584560 -0.578533 -0.563778 -0.546192 -0.537289 -0.525076 -0.518975 -0.508365 -0.486931 -0.477570 -0.450639 -0.450571 -0.440032 -0.436453 -0.420434 -0.419584 -0.416880 -0.408083 -0.405125 -0.399157 -0.392651 -0.389609 -0.387895 -0.385826 -0.381284 -0.379050 -0.369235 -0.365711 -0.361082 -0.360080 -0.346095 -0.342246 -0.339216 -0.333058 -0.331865 -0.326461 -0.324859 -0.321725 -0.317717 -0.310209 -0.307791 -0.301653 -0.300606 -0.278425 -0.275631 -0.254123 -0.248855 -0.225805 -0.225502 -0.217110 -0.213204 -0.201297 -0.201292 -0.093404 -0.086519 -0.044675 -0.040302 -0.040153 -0.034910 -0.006314 0.008805 0.015164 0.038535 0.066330 0.081374 0.089464 0.090392 0.096663 0.097123 0.101639 0.110423 0.113043 0.114500 0.121495 0.128257 0.129533 0.133022 0.133274 0.133945 0.136529 0.139979 0.142471 0.147947 0.155022 0.157862 0.162181 0.165675 0.168107 0.172055 0.173450 0.177325 0.180573 0.182460 0.186241 0.194995 0.198132 0.204354 0.214014 0.219517 0.227095 0.228497 0.230619 0.241134 0.242521 0.244257 0.248348 0.253458 0.258298 0.266210 0.270473 0.275753 0.278649 0.280919 0.284375 0.287341 0.288898 0.292787 0.299119 0.300898 0.306535 0.312520 0.322603 0.326585 0.333314 0.333691 0.337657 0.341768 0.345407 0.347472 0.350798 0.355026 0.356396 0.359384 0.364823 0.367757 0.371374 0.373211 0.375649 0.380571 0.385429 0.386464 0.390588 0.393598 0.393945 0.400828 0.402532 0.406991 0.408835 0.411450 0.413954 0.419707 0.427060 0.431574 0.432865 0.439457 0.452163 0.454678 0.463216 0.471456 0.475656 0.483207 0.487666 0.490944 0.495442 0.499295 0.515281 0.521325 0.532350 0.540678 0.547657 0.552806 0.563175 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41.554051 41.555049 29.117230 29.117232 22.044237 22.044247 15.955538 15.957315 15.956059 15.956061 15.953075 15.953205 15.953592 15.954221 15.954248 15.955363 15.954899 15.954916 15.957459 15.957269 15.954820 15.954819 15.955489 15.955499 15.955948 15.955944 15.957532 15.954004 15.953991 15.957579 2.435689 2.442558 2.096893 2.098058 1.521681 1.549331 1.546015 1.428548 1.442709 1.645417 1.598898 1.685076 1.705658 1.560104 1.558180 1.642087 1.709063 1.417735 1.422662 1.472527 1.488029 1.317413 1.503919 1.601928 1.607790 1.327638 1.350446 1.260468 1.390303 1.548273 1.190697 1.275583 1.371140 1.235271 1.264677 1.249155 1.144393 1.222736 1.296219 1.256975 1.312838 1.252878 1.256666 1.297150 1.704803 1.825436 1.697469 1.379358 1.164904 1.182102 1.164442 1.576159 1.384292 1.266539 1.259004 1.245672 1.219496 1.323869 1.275478 1.419430 1.412811 1.436157 1.564336 1.224755 1.525966 1.174443 1.183981 2.336857 2.397307 1.522270 1.539185 1.656249 1.689635 1.534867 1.414809 1.415121 1.550521 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2.277213 2.078520 2.306503 2.359017 2.093162 1.966420 3.165841 2.417614 2.528784 3.156542 3.351710 2.407022 1.971328 1.880464 1.974568 2.067712 2.196769 2.548947 2.499680 2.502049 2.754736 2.447102 2.389139 2.413819 2.440703 2.626408 2.524269 2.710655 2.879800 2.726584 2.434909 2.886933 2.871331 2.946861 2.896893 2.910068 2.912803 2.917160 2.859214 2.932290 2.973529 2.927257 2.904641 2.923681 2.820917 2.907247 2.876425 2.907323 2.880754 2.851980 2.808074 2.858822 2.788853 2.606155 2.781668 2.698320 2.727072 2.755233 2.800257 2.621727 2.628993 2.771343 2.781962 2.733688 2.749495 2.833640 2.900646 2.712956 2.816283 2.765429 2.831188 2.802700 2.913438 3.016628 2.879742 2.889799 3.491285 3.371857 2.859816 2.926068 3.279987 3.401059 5.053746 5.064028 57.410535 57.410561 57.410508 57.414192 57.405682 57.412377 57.412746 57.402093 57.402287 57.404045 57.404823 57.400789 57.402174 57.385707 57.386138 57.394673 57.393253 57.391113 57.399572 57.396805 57.397654 57.383099 57.383358 57.383162 80.071716 80.071611 105.844333 105.844218 1.181319570694D+03 PT12377.700S 2018-04-23T00:55:00.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85924 0.97125 0.84144 1.20306 1.12726 1.08632 0.36284 0.39250 0.22160 1.13243 0.85924 0.97119 0.84153 1.20513 1.12024 1.09134 0.36229 0.39063 0.22421 1.15917 0.83107 0.82288 0.76596 1.02706 1.08591 0.99657 0.26611 0.35207 0.17073 1.15917 0.83107 0.82283 0.76585 1.02485 1.09086 0.99391 0.26493 0.36033 0.16404 1.17432 0.81391 0.75246 0.36930 0.88355 0.83850 0.88828 -0.00054 0.09027 -0.16137 1.17432 0.81391 0.75249 0.36920 0.88638 0.83380 0.89018 0.01180 0.10149 -0.18527 1.17436 0.81392 0.76074 0.35003 0.81109 0.82048 0.95218 0.01496 0.10447 -0.09836 1.17436 0.81392 0.76078 0.34987 0.81181 0.81539 0.95648 0.01131 0.11947 -0.10906 1.17422 0.81421 0.71958 0.68580 0.90629 0.90091 0.88077 0.18754 0.16662 0.12900 1.17422 0.81421 0.71953 0.68630 0.89866 0.89831 0.89116 0.15907 0.15790 0.16660 1.17431 0.81383 0.75434 0.42099 0.90707 0.92843 0.79064 -0.09925 -0.16768 0.20111 1.17431 0.81383 0.75441 0.42069 0.90662 0.92795 0.79146 -0.09706 -0.16914 0.20001 1.17436 0.81402 0.75293 0.53470 0.87545 0.82766 0.92824 0.10149 0.20165 0.19193 1.17436 0.81402 0.75293 0.53464 0.87520 0.82145 0.93473 0.09849 0.20032 0.19580 1.17433 0.81389 0.74798 0.56911 0.90711 0.94989 0.78087 0.08044 0.30358 0.23934 1.17432 0.81402 0.75081 0.54969 0.87439 0.83586 0.93206 0.07685 0.17647 0.16073 1.17432 0.81402 0.75085 0.54947 0.87698 0.82630 0.93899 0.07600 0.17773 0.16086 1.17443 0.81388 0.78599 0.27484 0.87397 0.80473 0.85108 0.11842 0.16131 0.08044 1.17443 0.81388 0.78603 0.27401 0.87665 0.80185 0.85123 0.11810 0.16209 0.08005 1.17423 0.81435 0.72720 0.66994 0.92752 0.88174 0.91077 0.23099 0.14615 0.19698 1.17422 0.81435 0.72719 0.66995 0.89112 0.90002 0.92871 0.16541 0.18344 0.22268 1.17437 0.81399 0.75400 0.55757 0.93484 0.91991 0.76803 0.17943 0.06757 0.21834 1.17437 0.81399 0.75402 0.55836 0.93457 0.92034 0.76776 0.17590 0.07016 0.21855 1.17437 0.81413 0.75404 0.51051 0.88861 0.82979 0.90978 0.17795 0.20534 -0.01021 1.17437 0.81413 0.75404 0.51048 0.88933 0.82442 0.91442 0.18053 0.21156 -0.01901 1.17438 0.81408 0.75345 0.53767 0.87916 0.81711 0.92773 0.11112 0.14276 0.09558 1.17438 0.81408 0.75345 0.53756 0.87873 0.81283 0.93247 0.10659 0.15809 0.08482 1.17439 0.81410 0.75657 0.50670 0.90678 0.94995 0.76412 -0.04295 0.15702 0.22144 0.51151 0.25456 0.51552 0.28989 0.51567 0.28903 0.51150 0.25486 0.49235 0.17575 0.49235 0.17584 0.51965 0.24360 0.51966 0.24360 0.51567 0.20641 0.50380 0.19088 0.50387 0.19090 0.51496 0.26555 0.51251 0.25302 0.51463 0.25831 0.51249 0.25293 0.51446 0.25731 0.51520 0.26822 0.51488 0.22465 0.51475 0.22424 0.51991 0.25025 0.51991 0.25032 0.51878 0.24924 0.51878 0.24928 0.51721 0.24210 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 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 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 -0.197942 -0.198235 -0.477530 -0.477845 0.351314 0.351690 0.296146 0.295696 -0.564938 -0.565957 0.276202 0.276936 -0.402426 -0.401950 -0.566544 -0.345189 -0.345521 0.060915 0.061692 -0.679852 -0.677094 -0.388056 -0.388019 -0.254306 -0.254255 -0.253034 -0.253013 -0.208108 0.233923 0.194592 0.195300 0.233636 0.331892 0.331805 0.236754 0.236744 0.277912 0.305319 0.305223 0.219494 0.234474 0.227063 0.234580 0.228230 0.216581 0.260470 0.261009 0.229845 0.229764 0.231982 0.231938 0.240694 0.00000 -10.01864 -9.95903 -9.95901 -9.94236 -9.94226 -9.94180 -9.92815 -9.92787 -9.92754 -9.92390 -9.92366 -9.92185 -9.92055 -9.91007 -9.90991 -9.90737 -9.90736 -9.90657 -9.90654 -9.90632 -9.90199 -9.90190 -9.90059 -0.96123 -0.96098 -0.87479 -0.87435 -0.80634 -0.78070 -0.77887 -0.72599 -0.72449 -0.72017 -0.71125 -0.67819 -0.67774 -0.66545 -0.66377 -0.60866 -0.60464 -0.58698 -0.58456 -0.57853 -0.56378 -0.54619 -0.53729 -0.52508 -0.51897 -0.50836 -0.48693 -0.47757 -0.45064 -0.45057 -0.44003 -0.43645 -0.42043 -0.41958 -0.41688 -0.40808 -0.40513 -0.39916 -0.39265 -0.38961 -0.38789 -0.38583 -0.38128 -0.37905 -0.36923 -0.36571 -0.36108 -0.36008 -0.34609 -0.34225 -0.33922 -0.33306 -0.33187 -0.32646 -0.32486 -0.32173 -0.31772 -0.31021 -0.30779 -0.30165 -0.30061 -0.27842 -0.27563 -0.25412 -0.24886 -0.22580 -0.22550 -0.21711 -0.21320 -0.20130 -0.20129 -0.09340 -0.08652 -0.04468 -0.04030 -0.04015 -0.03491 -0.00631 0.00880 0.01516 0.03853 0.06633 0.08137 0.08946 0.09039 0.09666 0.09712 0.10164 0.11042 0.11304 0.11450 0.12149 0.12826 0.12953 0.13302 0.13327 0.13395 0.13653 0.13998 0.14247 0.14795 0.15502 0.15786 0.16218 0.16568 0.16811 0.17205 0.17345 0.17733 0.18057 0.18246 0.18624 0.19499 0.19813 0.20435 0.21401 0.21952 0.22709 0.22850 0.23062 0.24113 0.24252 0.24426 0.24835 0.25346 0.25830 0.26621 0.27047 0.27575 0.27865 0.28092 0.28438 0.28734 0.28890 0.29279 0.29912 0.30090 0.30653 0.31252 0.32260 0.32658 0.33331 0.33369 0.33766 0.34177 0.34541 0.34747 0.35080 0.35503 0.35640 0.35938 0.36482 0.36776 0.37137 0.37321 0.37565 0.38057 0.38543 0.38646 0.39059 0.39360 0.39395 0.40083 0.40253 0.40699 0.40883 0.41145 0.41395 0.41971 0.42706 0.43157 0.43287 0.43946 0.45216 0.45468 0.46322 0.47146 0.47566 0.48321 0.48767 0.49094 0.49544 0.49929 0.51528 0.52133 0.53235 0.54068 0.54766 0.55281 0.56317 0.57240 0.58225 0.58740 0.59383 0.60648 0.61072 0.61322 0.62246 0.62295 0.62957 0.64134 0.64573 0.65581 0.66314 0.69289 0.69832 0.70441 0.70966 0.71859 0.73197 0.74146 0.75278 0.75956 0.78401 0.81466 0.84720 0.85521 0.86720 0.87716 0.88020 0.90816 0.91639 0.92287 0.92405 0.93661 0.93962 0.94630 0.96118 0.96258 0.96970 0.97721 0.99732 1.00378 1.00935 1.01449 1.02629 1.04381 1.04779 1.05272 1.06167 1.06532 1.08198 1.08896 1.09371 1.10917 1.11382 1.12641 1.14117 1.15339 1.15948 1.16769 1.17333 1.17876 1.18712 1.21222 1.22740 1.24250 1.24719 1.26701 1.27877 1.33184 1.35183 1.36242 1.40743 1.41245 1.42055 1.42175 1.47646 1.48546 1.48897 1.71412 1.71925 22.27361 22.31339 22.33012 22.49551 22.50509 22.53774 22.54028 22.57305 22.57514 22.58340 22.58895 22.59542 22.59811 22.63840 22.65579 22.66408 22.66529 22.66841 22.69130 22.69904 22.70095 22.77140 22.78136 22.78151 31.50241 31.50550 41.55405 41.55505 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V -18.74789 -18.74775 -14.05305 -14.05275 -10.01866 -10.01864 -9.95903 -9.95901 -9.94236 -9.94226 -9.94180 -9.92815 -9.92787 -9.92754 -9.92390 -9.92366 -9.92185 -9.92055 -9.91007 -9.90991 -9.90737 -9.90736 -9.90657 -9.90654 -9.90632 -9.90199 -9.90190 -9.90059 -0.96123 -0.96098 -0.87479 -0.87435 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85918 0.97232 0.86776 1.13834 1.20636 1.03223 0.31498 0.39135 0.33738 1.13251 0.85918 0.97217 0.86779 1.13925 1.19869 1.03928 0.31236 0.39641 0.33658 1.15913 0.83109 0.82019 0.76870 1.02752 1.00269 1.09166 0.26623 0.16253 0.35152 1.15913 0.83110 0.82057 0.76466 1.02453 1.01431 1.08388 0.26262 0.18650 0.32981 1.17436 0.81393 0.75048 0.40011 0.87673 0.88481 0.82862 -0.02107 -0.10391 0.07117 1.17436 0.81393 0.75035 0.39818 0.88969 0.88049 0.82048 -0.04497 -0.08448 0.07710 1.17438 0.81395 0.76058 0.36417 0.84499 0.85579 0.87138 -0.01783 -0.05724 0.07661 1.17438 0.81395 0.76062 0.36300 0.85302 0.85353 0.86579 -0.04250 -0.04838 0.09725 1.17425 0.81417 0.71819 0.70251 0.88831 0.92173 0.86252 0.15894 0.23736 0.08932 1.17425 0.81420 0.71847 0.69946 0.86553 0.91835 0.88936 0.10026 0.22704 0.16068 1.17436 0.81386 0.75190 0.47267 0.89486 0.92483 0.78505 -0.13827 -0.17243 0.22043 1.17436 0.81386 0.75191 0.47295 0.89441 0.92368 0.78632 -0.13648 -0.17623 0.21934 1.17439 0.81405 0.75282 0.54753 0.87791 0.90538 0.82950 0.09130 0.18734 0.21352 1.17439 0.81405 0.75279 0.54889 0.89163 0.89670 0.82452 0.06880 0.18992 0.23258 1.17434 0.81384 0.74368 0.61031 0.91458 0.93110 0.77555 0.06669 0.21897 0.25741 1.17435 0.81404 0.75198 0.55643 0.86126 0.94262 0.82266 0.07464 0.15485 0.20122 1.17435 0.81403 0.75200 0.55782 0.87031 0.93471 0.82126 0.05801 0.15903 0.21195 1.17449 0.81394 0.78450 0.27772 0.88461 0.83156 0.78059 0.08070 0.14974 0.13763 1.17449 0.81394 0.78474 0.27395 0.88733 0.82736 0.78184 0.07693 0.15850 0.13420 1.17426 0.81437 0.72523 0.68413 0.92880 0.90988 0.86094 0.23065 0.20480 0.13508 1.17427 0.81436 0.72522 0.68630 0.88577 0.91488 0.89693 0.17069 0.22461 0.17482 1.17441 0.81399 0.75678 0.57349 0.94760 0.91763 0.73606 0.14689 0.08951 0.20366 1.17441 0.81399 0.75667 0.57490 0.94813 0.91756 0.73579 0.14345 0.08937 0.20544 1.17440 0.81416 0.75376 0.52509 0.88697 0.90207 0.82029 0.13224 0.09826 0.14591 1.17440 0.81416 0.75378 0.52502 0.90005 0.89581 0.81345 0.11718 0.10714 0.15171 1.17441 0.81411 0.75410 0.54644 0.89177 0.88873 0.82474 0.14983 -0.00118 0.19351 1.17441 0.81411 0.75409 0.54712 0.90676 0.88300 0.81537 0.14240 0.01073 0.18837 1.17441 0.81411 0.75550 0.53451 0.90645 0.94865 0.75375 -0.05617 0.15344 0.23266 0.51354 0.25320 0.51532 0.29303 0.51464 0.28676 0.51339 0.24909 0.49796 0.17256 0.49816 0.17721 0.51655 0.25263 0.51651 0.25296 0.51776 0.26920 0.50562 0.18570 0.50541 0.18559 0.51137 0.27191 0.50956 0.25613 0.51048 0.26480 0.50964 0.25212 0.51006 0.26196 0.51251 0.28916 0.50963 0.21135 0.50943 0.21073 0.51580 0.25610 0.51580 0.25608 0.51559 0.25490 0.51558 0.25486 0.51450 0.24562 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 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 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 -0.252419 -0.254229 -0.481265 -0.477115 0.324774 0.324881 0.313224 0.309353 -0.567302 -0.567611 0.272735 0.275896 -0.393731 -0.394275 -0.506449 -0.354039 -0.353472 0.084519 0.086706 -0.668136 -0.667845 -0.360017 -0.359708 -0.253150 -0.252702 -0.236463 -0.236368 -0.217305 0.233253 0.191648 0.198600 0.237522 0.329477 0.324624 0.230829 0.230532 0.213047 0.308678 0.308993 0.216726 0.234307 0.224716 0.238243 0.227980 0.198323 0.279014 0.279844 0.228099 0.228111 0.229508 0.229554 0.239882 0.00000 6.83310852e-02 1.46759738e+00 6.74113478e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1737 3.7303 0.1713 3.7382 -176.4832 -151.7442 -169.3721 0.1853 8.4074 -0.9462 -10.6167 14.1223 -3.5056 0.1853 8.4074 -0.9462 -1.6520 -72.0412 -3.7865 -1.4490 90.6911 -5.0840 8.6801 5.0260 1.8057 -4.7379 -12193.4003 -4426.6267 -1139.7875 -49.5286 -284.6877 -21.7545 12.5396 72.5328 60.3086 -2823.5394 -2370.2574 -1071.7701 -7.3028 147.8301 -8.6559 0 -1187.3905198 9.026E-9 1.106E-5 -7.8932236,10.4995632,-2.6063396,0.1377505,6.2507038,-0.7034725 C01 [X(C24H24N2O2)] 0.0683311 1.4675974 0.0674113 @ 0.000029756 -0.000007334 -0.000005596 -0.000030605 -0.000017061 0.000032150 -0.000008048 -0.000022934 -0.000008656 0.000013185 -0.000027710 -0.000003303 -0.000011985 -0.000008597 0.000006233 0.000017277 -0.000004584 0.000009993 0.000005822 0.000003864 0.000002625 -0.000007772 0.000022418 0.000020215 0.000013861 0.000014994 -0.000029781 -0.000009980 0.000003665 0.000017279 0.000012475 -0.000014320 -0.000015752 -0.000009216 0.000003740 0.000021236 0.000004180 0.000006847 0.000003562 -0.000007172 -0.000000364 -0.000011581 -0.000000832 0.000015427 0.000005702 0.000003417 -0.000004218 -0.000002198 -0.000022718 -0.000001851 -0.000010179 -0.000034405 0.000023713 0.000004840 0.000042266 0.000016913 -0.000051486 0.000003254 -0.000006727 0.000018264 -0.000003326 -0.000004327 0.000001904 0.000009615 0.000017239 0.000008573 -0.000003534 -0.000002238 -0.000008155 -0.000004284 0.000003249 0.000008219 0.000004314 0.000007850 0.000000603 -0.000001964 -0.000009360 -0.000004269 0.000001317 -0.000005747 0.000000352 -0.000006827 -0.000009220 -0.000000715 -0.000006180 -0.000002249 0.000002523 -0.000001575 0.000002691 0.000002397 0.000002412 -0.000001764 -0.000003642 0.000004194 0.000001894 -0.000005838 0.000002700 -0.000002260 -0.000000356 -0.000010267 0.000002477 -0.000005872 0.000002209 -0.000001171 0.000000461 0.000000261 0.000002301 0.000001595 0.000002690 -0.000004569 -0.000000732 -0.000002324 -0.000001774 0.000000102 0.000005217 0.000005901 0.000004214 -0.000003025 -0.000000309 0.000000975 -0.000000475 -0.000000370 -0.000002318 0.000001625 -0.000000523 0.000002078 0.000001427 0.000001750 0.000000427 0.000003840 0.000001705 0.000000172 -0.000000183 0.000000842 -0.000003416 -0.000004021 -0.000002807 0.000001156 0.000002632 -0.000000722 0.000000007 0.000000943 0.000000149 -0.000000824 0.000001273 0.000003504 0.000000305 0.000000185 0.000001943 0.000000322 0.000000008 0.000000231 -0.000001611 -0.000001639 -0.000000197 -0.000002207 348.2689999999997 AuxInfo=1/0/N:20,21,9,10,24,25,26,27,28,13,14,22,23,16,17,15,5,6,11,12,7,8,18,19,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:52O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5;s6;;;s5;s6;s11s12;s7;s8;s1s3s11;s2s4s12;s9;s10;s11;s12;s13;s14;s16s24;s17s25;s22s23;s9;s9;s10;s10;s3;s4;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000295320 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C24H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2689999999997 0 1 AuxInfo=1/0/N:20,21,9,10,24,25,26,27,28,13,14,22,23,16,17,15,5,6,11,12,7,8,18,19,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:52O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5;s6;;;s5;s6;s11s12;s7;s8;s1s3s11;s2s4s12;s9;s10;s11;s12;s13;s14;s16s24;s17s25;s22s23;s9;s9;s10;s10;s3;s4;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24465.inp" -scrdir="/scratch/" chk=000295320-Freq.chk nprocshared=4 mem=7GB #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 000295320 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000023 0.077745 0.023952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.301327e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2403.1052212682 328 768 328 99 99 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 C24H24N2O2 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 0 348.2689999999997 AuxInfo=1/0/N:20,21,9,10,24,25,26,27,28,13,14,22,23,16,17,15,5,6,11,12,7,8,18,19,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:52O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5;s6;;;s5;s6;s11s12;s7;s8;s1s3s11;s2s4s12;s9;s10;s11;s12;s13;s14;s16s24;s17s25;s22s23;s9;s9;s10;s10;s3;s4;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2365682 0.0993312 0.0771838 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= 23436 NPrTT= 119976 LenC2= 19155 LenP2D= 57842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.86D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 314 314 314 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1186.83252732289 -1186.60588807944 0.226639243444 -1187.14779786114 -0.541909781701 -1187.22305286288 -0.075255001737 -1187.37613964152 -0.153086778639 -1187.38879436141 -0.012654719889 -1187.38992885374 -0.001134492328 -1187.39015405681 -0.000225203075 -1187.39017437711 -0.000020320303 -1187.39049855025 -0.000324173136 -1187.39051601541 -0.000017465160 -1187.39050107154 0.000014943866 -1187.39051867838 -0.000017606840 -1187.39051936142 -0.000000683041 -1187.39051936990 -0.000000008478 -1187.39051937006 -0.000000000161 -1187.39051937015 -0.000000000084 -1187.39051937015 -0.000000000005 -1187.39051937 18 1.181319543299e+03 -7.567456459786e+03 2.795641175848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 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= 939523244 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= 690000000 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= 2.27D-14 1.00D-09 XBig12= 8.38D+02 1.46D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.95D+02 2.90D+00. 156 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 6.69D-01 8.31D-02. 156 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 4.39D-04 1.30D-03. 104 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 8.26D-08 2.25D-05. 16 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 9.57D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 4.27D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 746 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.496 2.760 342.115 45.862 4.428 176.608 647.083 4.111 678.791 130.643 9.897 325.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10103.100S 2018-04-23T01:37:21.000+02:00 -18.74789 -18.74775 -14.05306 -14.05276 -10.01866 -10.01864 -9.95903 -9.95901 -9.94236 -9.94226 -9.94180 -9.92815 -9.92787 -9.92753 -9.92390 -9.92366 -9.92185 -9.92055 -9.91007 -9.90991 -9.90737 -9.90736 -9.90657 -9.90654 -9.90633 -9.90199 -9.90190 -9.90059 -0.96123 -0.96099 -0.87480 -0.87436 -0.80634 -0.78070 -0.77887 -0.72599 -0.72449 -0.72017 -0.71125 -0.67819 -0.67774 -0.66545 -0.66377 -0.60866 -0.60464 -0.58698 -0.58456 -0.57853 -0.56378 -0.54619 -0.53729 -0.52508 -0.51897 -0.50836 -0.48693 -0.47757 -0.45064 -0.45057 -0.44003 -0.43645 -0.42043 -0.41958 -0.41688 -0.40808 -0.40513 -0.39916 -0.39265 -0.38961 -0.38790 -0.38583 -0.38128 -0.37905 -0.36924 -0.36571 -0.36108 -0.36008 -0.34609 -0.34225 -0.33922 -0.33306 -0.33187 -0.32646 -0.32486 -0.32173 -0.31772 -0.31021 -0.30779 -0.30165 -0.30061 -0.27843 -0.27563 -0.25412 -0.24886 -0.22580 -0.22550 -0.21711 -0.21320 -0.20130 -0.20129 -0.09340 -0.08652 -0.04468 -0.04030 -0.04015 -0.03491 -0.00631 0.00880 0.01516 0.03853 0.06633 0.08137 0.08946 0.09039 0.09666 0.09712 0.10164 0.11042 0.11304 0.11450 0.12149 0.12826 0.12953 0.13302 0.13327 0.13394 0.13653 0.13998 0.14247 0.14795 0.15502 0.15786 0.16218 0.16567 0.16811 0.17205 0.17345 0.17732 0.18057 0.18246 0.18624 0.19499 0.19813 0.20435 0.21401 0.21952 0.22710 0.22849 0.23062 0.24113 0.24251 0.24425 0.24834 0.25345 0.25830 0.26621 0.27047 0.27575 0.27865 0.28091 0.28438 0.28734 0.28888 0.29279 0.29912 0.30090 0.30653 0.31251 0.32260 0.32658 0.33332 0.33369 0.33766 0.34177 0.34541 0.34747 0.35080 0.35503 0.35640 0.35938 0.36483 0.36776 0.37137 0.37321 0.37565 0.38057 0.38544 0.38647 0.39059 0.39360 0.39395 0.40082 0.40253 0.40699 0.40882 0.41144 0.41395 0.41971 0.42706 0.43157 0.43286 0.43946 0.45216 0.45469 0.46322 0.47144 0.47566 0.48321 0.48767 0.49094 0.49544 0.49928 0.51528 0.52132 0.53234 0.54068 0.54766 0.55281 0.56317 0.57240 0.58224 0.58740 0.59383 0.60648 0.61072 0.61322 0.62246 0.62295 0.62957 0.64134 0.64573 0.65582 0.66314 0.69289 0.69832 0.70441 0.70966 0.71859 0.73196 0.74146 0.75278 0.75955 0.78401 0.81466 0.84720 0.85521 0.86720 0.87716 0.88020 0.90816 0.91639 0.92287 0.92405 0.93661 0.93961 0.94631 0.96118 0.96258 0.96970 0.97720 0.99732 1.00378 1.00934 1.01448 1.02629 1.04381 1.04779 1.05273 1.06166 1.06532 1.08198 1.08896 1.09371 1.10916 1.11382 1.12639 1.14116 1.15338 1.15947 1.16768 1.17333 1.17876 1.18711 1.21222 1.22739 1.24250 1.24719 1.26701 1.27877 1.33184 1.35183 1.36241 1.40742 1.41245 1.42055 1.42175 1.47646 1.48545 1.48897 1.71412 1.71925 22.27361 22.31339 22.33012 22.49551 22.50509 22.53774 22.54028 22.57305 22.57514 22.58340 22.58895 22.59542 22.59811 22.63840 22.65579 22.66408 22.66529 22.66841 22.69130 22.69904 22.70095 22.77140 22.78136 22.78151 31.50241 31.50550 41.55405 41.55505 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 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 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 -0.252414 -0.254226 -0.481277 -0.477090 0.324713 0.324894 0.313284 0.309339 -0.567246 -0.567684 0.272763 0.275896 -0.393752 -0.394277 -0.506487 -0.353979 -0.353485 0.084489 0.086694 -0.668146 -0.667809 -0.360028 -0.359707 -0.253151 -0.252696 -0.236479 -0.236362 -0.217311 0.233240 0.191641 0.198620 0.237535 0.329480 0.324626 0.230832 0.230534 0.213062 0.308660 0.309009 0.216725 0.234308 0.224714 0.238237 0.227972 0.198320 0.279016 0.279849 0.228102 0.228105 0.229516 0.229550 0.239886 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 27 28 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 C C -0.252414 -0.254226 -0.151797 -0.152464 0.324713 0.324894 0.313284 0.309339 -0.142366 -0.131530 0.272763 0.275896 -0.162920 -0.163743 -0.293425 -0.045319 -0.044476 0.084489 0.086694 0.007600 -0.003280 -0.081012 -0.079858 -0.025050 -0.024591 -0.006963 -0.006812 0.022575 0.00000 -7.98155855e-02 -1.46492651e+00 1.04073774e-01 3.83496032e+02 2.76006640e+00 3.42115407e+02 4.58616317e+01 4.42754721e+00 1.76608367e+02 -5.1823 -0.0006 -0.0002 0.0006 0.4055 7.6202 18.0150 23.7836 26.1905 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 17.3841 23.6788 26.1461 42.8876 48.9072 58.1779 68.0302 80.5168 97.0159 105.4137 118.2773 124.9953 151.9297 160.0843 182.4782 202.5009 206.1616 218.1942 246.3360 249.8135 254.0895 286.8875 313.8601 325.1627 341.0652 342.3031 375.6746 410.9287 423.8382 425.0979 466.7756 472.0302 490.4825 500.7780 529.6291 535.6432 567.9292 570.2588 587.3866 595.5189 629.8588 649.4573 659.9114 673.3967 705.0718 716.6102 734.7777 741.9263 749.8083 754.5001 768.1945 769.5899 773.6383 784.3203 790.5309 830.4233 831.0895 840.7169 861.7628 887.2760 888.2341 904.3096 915.0046 958.0364 958.7060 960.8359 964.8406 965.7379 988.1406 997.8016 998.9924 1010.8403 1026.8409 1028.0600 1051.5155 1051.7885 1060.3261 1062.5713 1070.8663 1086.9110 1106.5900 1124.6278 1132.8052 1174.4953 1174.7060 1179.8744 1193.4788 1195.8353 1218.2456 1234.4253 1236.4156 1263.1053 1265.4330 1268.8188 1295.9761 1301.0698 1311.3571 1313.9734 1317.6594 1379.0327 1381.3484 1386.8368 1391.5812 1395.1886 1412.2377 1436.3509 1440.9123 1451.1062 1457.3216 1469.8687 1472.0511 1476.3048 1486.4286 1486.9332 1496.9239 1498.4162 1515.1542 1520.3515 1579.6993 1586.1274 1595.0005 1597.7768 1610.9685 1613.1903 1616.1157 1616.9297 2948.3810 2956.3132 2976.9406 2983.4512 3033.1759 3036.3008 3070.5668 3078.1398 3086.2140 3088.2726 3105.0308 3118.8515 3119.3030 3137.8644 3137.9541 3144.5907 3160.7256 3160.9971 3162.4796 3173.8073 3193.4408 3194.1663 3544.1609 3544.4678 4.0913 4.2671 5.3632 5.1882 4.5548 4.4324 4.1820 4.6456 3.8052 3.7923 3.4736 3.5039 3.6483 3.9591 4.1539 1.2994 1.4114 3.1338 3.2184 3.1824 4.0341 3.9987 5.4495 5.0984 3.6118 4.3839 6.4105 3.1923 2.9119 2.8346 3.9330 3.7517 4.4515 4.2790 3.9646 3.9181 3.6172 3.5857 5.8956 6.4608 1.2734 3.0447 1.6313 4.4620 4.2249 2.2123 5.1923 6.2248 3.4204 3.3934 1.8459 1.3115 2.1093 1.2793 1.2808 3.5010 3.5103 1.6871 6.7515 1.3594 1.3601 1.7712 5.1428 1.3688 1.3697 1.4005 2.4921 2.5115 6.2311 1.3106 1.3093 1.3720 1.8218 1.7938 2.0898 2.0831 1.8714 1.8634 2.8301 2.2647 1.8187 1.6566 1.8050 1.1051 1.0970 1.0918 1.7317 1.8002 2.4144 1.3501 1.3467 1.9796 2.6131 2.0074 1.6916 1.7968 1.3374 1.4901 1.4872 5.6504 5.7808 9.4201 1.2078 1.1963 3.1132 2.3819 2.5342 2.1249 2.0352 1.0480 1.0477 2.0259 1.1765 1.1292 1.3383 1.3497 1.8243 1.7256 6.3082 7.5051 5.5571 4.7982 5.8063 4.8117 6.5113 4.9489 1.0684 1.0686 1.0363 1.0358 1.0919 1.0922 1.0989 1.0997 1.1005 1.1005 1.0898 1.0878 1.0878 1.0897 1.0897 1.0873 1.0983 1.0983 1.0922 1.0992 1.0950 1.0950 1.0752 1.0751 0.0007 0.0014 0.0022 0.0056 0.0064 0.0088 0.0114 0.0177 0.0211 0.0248 0.0286 0.0323 0.0496 0.0598 0.0815 0.0314 0.0353 0.0879 0.1151 0.1170 0.1535 0.1939 0.3163 0.3176 0.2475 0.3026 0.5331 0.3176 0.3082 0.3018 0.5049 0.4925 0.6310 0.6322 0.6552 0.6623 0.6874 0.6870 1.1985 1.3500 0.2977 0.7567 0.4186 1.1921 1.2375 0.6694 1.6517 2.0188 1.1330 1.1382 0.6418 0.4577 0.7438 0.4637 0.4716 1.4225 1.4285 0.7026 2.9541 0.6306 0.6322 0.8534 2.5369 0.7402 0.7417 0.7618 1.3669 1.3801 3.5847 0.7688 0.7698 0.8260 1.1318 1.1170 1.3614 1.3577 1.2396 1.2396 1.9121 1.5764 1.3122 1.2345 1.3647 0.8981 0.8919 0.8955 1.4533 1.5168 2.1112 1.2121 1.2130 1.8609 2.4654 1.9041 1.6740 1.7920 1.3550 1.5158 1.5213 6.3311 6.4989 10.6747 1.3781 1.3720 3.6583 2.8953 3.1001 2.6362 2.5467 1.3340 1.3376 2.6014 1.5316 1.4710 1.7669 1.7855 2.4675 2.3501 9.2748 11.1246 8.3294 7.2170 8.8782 7.3776 10.0199 7.6233 5.4718 5.5024 5.4108 5.4319 5.9187 5.9327 6.1042 6.1390 6.1757 6.1841 6.1905 6.2343 6.2359 6.3216 6.3220 6.3347 6.4645 6.4659 6.4362 6.5234 6.5796 6.5823 7.9574 7.9577 0.5200 0.2707 0.1892 0.4418 1.3320 0.9270 6.2479 4.6683 0.6872 0.5628 0.6986 0.3983 3.0434 2.7672 0.5772 0.5728 0.7375 2.0704 2.5599 0.8415 0.6167 2.0937 4.7900 3.9020 3.1022 4.2303 1.0838 4.7037 0.0932 0.3273 1.7397 15.7301 3.0714 16.7506 4.6854 8.5793 2.3080 1.4299 11.6488 7.6788 65.2341 21.2284 9.4062 29.9289 10.5018 43.5866 2.0826 0.6133 1.6919 2.5592 21.4905 154.0364 19.4138 7.7618 1.8385 6.2332 4.4960 15.2061 9.8282 1.8517 1.8877 16.9042 5.3972 4.1700 5.3077 2.3964 3.3353 3.4984 1.6887 2.1497 2.6347 1.7796 2.7607 1.4188 1.0418 42.5161 3.3380 4.7556 34.2928 7.2291 8.2111 0.6550 3.2818 0.2369 0.2003 7.2460 6.9899 3.3905 147.4326 0.5740 3.7708 30.8675 22.9741 19.0896 44.7343 79.8148 13.8291 14.3007 9.1316 52.5327 67.3569 0.7725 8.3331 12.1757 0.4620 96.2652 200.7908 7.3952 34.2818 12.3846 8.0758 10.4151 26.8504 11.8704 67.9840 124.6119 267.4256 266.8393 67.7375 65.0477 71.4107 40.4968 89.9040 32.1113 3.0683 3.5397 58.1612 34.1493 37.3883 25.9589 11.0244 5.7742 58.3943 44.9827 34.3229 31.0542 11.4368 9.5367 9.7989 15.3004 15.5352 8.7668 36.0602 29.1708 0.0966 11.4416 10.3943 9.5098 16.4051 16.5972 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 6 6 1 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