Gaussian 09 GINC-KIMIK2064 CBGUSER 000219488 EM64L-G09RevD.01 28-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 298.2301999999998 0 1 AuxInfo=1/0/N:11,16,17,23,24,19,21,20,22,12,14,13,15,10,6,5,7,8,9,18,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,24.1/rA:51OO1NCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s4;s4;s6;s7;s8;s9;s8;s9;s3;s3;s1s2s10;s12;s13;s14;s15;s19s21;s20s22;s5;s5;s6;s6;s7;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9067.inp" -scrdir="/scratch/" chk=000219488.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219488 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 19 19 20 20 21 21 22 22 23 24 18 51 18 7 16 17 5 6 8 9 7 25 26 10 27 28 11 29 12 14 13 15 18 30 31 32 33 34 19 35 20 36 21 37 22 38 39 40 41 42 43 44 23 45 24 46 23 47 24 48 49 50 1.3822 0.993 1.2072 1.5011 1.4908 1.4916 1.5512 1.554 1.5326 1.534 1.5524 1.1075 1.1072 1.53 1.1121 1.1115 1.5346 1.1261 1.4076 1.4008 1.4075 1.4007 1.4962 1.122 1.1156 1.0942 1.0982 1.0969 1.395 1.0902 1.395 1.0908 1.3999 1.089 1.3999 1.0887 1.0992 1.1025 1.102 1.1012 1.1072 1.1026 1.3996 1.0888 1.3997 1.0892 1.3959 1.0891 1.3959 1.0889 1.0877 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 7 7 16 5 5 5 6 6 8 4 4 4 7 7 25 4 4 4 10 10 27 3 3 3 5 5 11 4 4 12 4 4 13 6 6 6 18 18 30 7 7 7 32 32 33 8 8 19 9 9 20 8 8 21 9 9 22 3 3 3 39 39 40 3 3 3 42 42 43 1 1 2 12 12 23 13 13 24 14 14 23 15 15 24 19 19 21 20 20 22 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 51 16 17 17 6 8 9 8 9 9 7 25 26 25 26 26 10 27 28 27 28 28 5 11 29 11 29 29 12 14 14 13 15 15 18 30 31 30 31 31 32 33 34 33 34 34 19 35 35 20 36 36 21 37 37 22 38 38 39 40 41 40 41 41 42 43 44 43 44 44 2 10 10 23 45 45 24 46 46 23 47 47 24 48 48 21 49 49 22 50 50 112.834 113.6905 111.7761 110.699 110.4608 107.5062 111.9835 111.5068 107.0702 108.3386 114.5099 108.9619 108.8803 109.3536 109.5797 105.135 113.3416 109.1328 109.5849 109.2479 109.2936 105.9754 114.4969 108.2564 105.9071 111.2746 108.8148 107.7631 118.5202 122.6745 118.7855 118.546 122.6761 118.7577 111.0452 110.6641 110.9805 110.0106 108.763 105.2052 112.6104 110.5557 110.8663 107.0419 107.7349 107.8242 120.6635 119.8024 119.5329 120.6653 119.8125 119.5204 120.4596 121.0272 118.5127 120.5146 120.8035 118.6819 115.108 108.516 109.3477 108.2984 108.2914 106.9803 109.723 115.1093 108.5202 108.1062 106.8306 108.2346 119.268 109.2788 131.4523 120.1811 119.8851 119.9337 120.1879 119.8643 119.9478 120.4046 119.577 120.0183 120.3639 119.6395 119.9966 119.5053 120.1787 120.316 119.5097 120.1588 120.3315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 6 6 9 9 5 5 6 6 8 8 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 5 5 5 29 29 29 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 6 6 30 30 31 31 8 8 35 35 9 9 36 36 8 8 37 37 9 9 38 38 12 12 45 45 13 13 46 46 14 14 47 47 15 15 48 48 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 2 10 5 11 29 5 11 29 39 40 41 39 40 41 42 43 44 42 43 44 7 25 26 7 25 26 7 25 26 10 27 28 10 27 28 10 27 28 12 14 12 14 12 14 13 15 13 15 13 15 3 11 29 3 11 29 3 11 29 18 30 31 18 30 31 18 30 31 32 33 34 32 33 34 32 33 34 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 1 2 1 2 1 2 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 21 49 21 49 22 50 22 50 19 49 19 49 20 50 20 50 -1.1251 178.5731 -53.6361 71.1264 -173.5294 72.5869 -162.6506 -47.3063 69.8016 -168.6919 -52.3315 -56.9871 64.5195 -179.1202 -177.8229 -55.6409 65.787 -49.9818 72.2002 -166.372 60.3708 -176.8252 -62.6658 -61.4987 61.3053 175.4647 179.6125 -57.5835 56.5759 63.7004 -58.2875 -173.9224 -176.8199 61.1922 -54.4427 -58.476 179.5361 63.9012 -73.1776 105.1801 165.6065 -16.0358 48.0253 -133.617 167.9033 -13.7542 -70.8777 107.4648 49.5074 -132.1501 -137.9593 98.889 -19.7012 99.4487 -23.703 -142.2932 -15.3006 -138.4523 102.9575 173.5784 -63.9435 52.4696 -64.498 57.9801 174.3933 51.0396 173.5177 -70.0692 -69.4857 50.1995 169.7244 57.1694 176.8547 -63.6205 176.3891 -63.9256 55.5992 178.6404 -1.7612 0.2178 179.8161 -178.6055 1.1165 -0.2521 179.47 178.6626 -1.8267 0.2541 179.7648 -178.6795 1.3154 -0.3403 179.6545 155.6624 -24.6889 32.8065 -147.5448 -81.9339 97.7148 -0.0816 179.8425 -179.681 0.2431 -0.0633 179.9044 -179.5754 0.3923 0.1518 -179.8911 -179.5771 0.38 0.238 -179.7737 -179.757 0.2314 -0.0232 179.9444 -179.9472 0.0203 -0.0448 179.9348 179.9876 -0.0328 -0.0116 -179.9791 -179.9685 0.064 -0.0417 179.9787 179.9699 -0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17711 LenP2D= 55620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.47D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00231 0.00339 0.00388 0.00410 0.00477 0.00511 0.00575 0.00752 0.00845 0.00970 0.01505 0.01685 0.01801 0.01944 0.02038 0.02063 0.02088 0.02095 0.02101 0.02107 0.02113 0.02117 0.02119 0.02123 0.02124 0.02127 0.02133 0.02135 0.02141 0.02157 0.03531 0.03779 0.03923 0.04152 0.04551 0.04682 0.04805 0.04852 0.05240 0.05474 0.05588 0.05767 0.06284 0.06607 0.06723 0.06836 0.07247 0.07285 0.07328 0.08688 0.08996 0.09147 0.12595 0.13036 0.13188 0.15456 0.15590 0.15807 0.15952 0.15969 0.15994 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16006 0.16011 0.16016 0.16024 0.16064 0.16219 0.16251 0.16573 0.17797 0.18303 0.18992 0.20139 0.21129 0.21725 0.22000 0.22001 0.22019 0.22041 0.22900 0.23437 0.23509 0.23965 0.25007 0.25492 0.25646 0.26067 0.27533 0.27639 0.28853 0.29398 0.29634 0.30180 0.30417 0.31228 0.31767 0.31949 0.32185 0.32481 0.32608 0.32909 0.33013 0.33102 0.33342 0.33406 0.33516 0.33569 0.33677 0.33736 0.33878 0.34010 0.34291 0.34492 0.34724 0.34819 0.34886 0.34915 0.34932 0.34946 0.34958 0.34992 0.35055 0.35076 0.36913 0.41435 0.41477 0.41722 0.41766 0.45009 0.45207 0.45592 0.45740 0.45906 0.46017 0.46252 0.47635 0.48814 0.49611 0.91009 RFO step: Lambda=-1.31848632D-08. 1 2 3 0.00118028 0.00000123 0.00000000 0.00000099 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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1.87137 1.88614 1.87872 1.91004 1.99515 1.92425 1.86600 1.88478 1.87983 2.12048 1.94061 2.22189 2.09755 2.09021 2.09543 2.09771 2.08997 2.09549 2.10187 2.08638 2.09493 2.10167 2.08704 2.09447 2.07982 2.10157 2.10179 2.07918 2.10148 2.10253 0.01540 -3.10598 -1.08097 1.13149 3.13138 1.23833 -2.83240 -0.83251 1.22103 -2.97012 -0.90882 -1.11786 0.97417 3.03547 2.90511 -1.28602 0.83446 -1.02624 1.06582 -3.09689 1.14736 -2.98677 -0.98615 -0.96685 1.18220 -3.10037 -3.05893 -0.90988 1.09073 1.24197 -0.89349 -2.92120 -2.95226 1.19546 -0.83224 -0.87737 -3.01283 1.24265 -1.30587 1.78782 2.86822 -0.32128 0.81147 -2.37803 2.99726 -0.19242 -1.17959 1.91392 0.91336 -2.27632 -2.35455 1.73313 -0.32348 1.78507 -0.41043 -2.46705 -0.22180 -2.41730 1.80927 -2.87265 -0.79243 1.26881 -0.71966 1.36056 -2.86139 1.28365 -2.91932 -0.85807 -1.24438 0.85689 2.95335 0.98779 3.08906 -1.09767 3.06300 -1.11891 0.97754 3.09182 -0.06067 -0.00432 3.12637 -3.09206 0.05276 0.00218 -3.13618 3.09216 -0.06618 -0.00407 3.12078 -3.09444 0.05273 -0.00045 -3.13646 -2.85083 0.31243 1.30240 -1.81753 -0.67709 2.48617 0.00219 3.14098 -3.12848 0.01031 0.00395 3.14000 -3.12087 0.01519 0.00210 -3.14145 3.14053 -0.00302 0.00512 -3.13810 3.14123 -0.00198 0.00218 3.14036 -3.13661 0.00157 0.00077 3.13890 -3.13526 0.00286 -0.00429 3.14072 3.13927 0.00109 -0.00524 3.13983 3.13799 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.008531 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.099625e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 19 19 20 20 21 21 22 22 23 24 18 51 18 7 16 17 5 6 8 9 7 25 26 10 27 28 11 29 12 14 13 15 18 30 31 32 33 34 19 35 20 36 21 37 22 38 39 40 41 42 43 44 23 45 24 46 23 47 24 48 49 50 1.404 0.9962 1.252 1.496 1.4741 1.4722 1.5741 1.569 1.5522 1.5547 1.575 1.107 1.1088 1.5413 1.1043 1.1064 1.5443 1.1078 1.4218 1.4179 1.4225 1.4171 1.5157 1.1084 1.1035 1.1062 1.1039 1.1025 1.4098 1.0963 1.4097 1.0968 1.4153 1.0944 1.4157 1.0943 1.1206 1.1059 1.1026 1.106 1.1224 1.1042 1.4155 1.096 1.4156 1.0961 1.4116 1.0961 1.4113 1.0962 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 7 7 16 5 5 5 6 6 8 4 4 4 7 7 25 4 4 4 10 10 27 3 3 3 5 5 11 4 4 12 4 4 13 6 6 6 18 18 30 7 7 7 32 32 33 8 8 19 9 9 20 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107.341 108.9385 121.3367 119.2153 119.4451 121.3954 119.2154 119.3823 121.0161 120.4864 118.4972 121.1209 120.3595 118.5188 114.1584 109.0316 110.4775 107.2231 108.0675 107.644 109.4372 114.3181 110.2443 106.9149 107.9881 107.7093 121.494 111.1866 127.3079 120.1804 119.7598 120.0596 120.1903 119.746 120.0629 120.4286 119.5399 120.0314 120.4169 119.5781 120.0049 119.1648 120.4113 120.4236 119.128 120.4057 120.4661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 6 6 9 9 5 5 6 6 8 8 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 5 5 5 29 29 29 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 6 6 30 30 31 31 8 8 35 35 9 9 36 36 8 8 37 37 9 9 38 38 12 12 45 45 13 13 46 46 14 14 47 47 15 15 48 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 18 18 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 2 10 5 11 29 5 11 29 39 40 41 39 40 41 42 43 44 42 43 44 7 25 26 7 25 26 7 25 26 10 27 28 10 27 28 10 27 28 12 14 12 14 12 14 13 15 13 15 13 15 3 11 29 3 11 29 3 11 29 18 30 31 18 30 31 18 30 31 32 33 34 32 33 34 32 33 34 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 1 2 1 2 1 2 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 21 49 21 49 22 50 22 50 19 49 19 49 20 50 20 0.8738 -177.979 -61.894 64.8702 179.4549 70.9978 -162.238 -47.6533 69.9661 -170.1661 -52.0623 -64.0461 55.8218 173.9256 166.4832 -73.646 47.8506 -58.7625 61.1083 -177.3951 65.7631 -171.1057 -56.4784 -55.3723 67.7589 -177.6138 -175.2345 -52.1033 62.524 71.168 -51.187 -167.3589 -169.1419 68.5031 -47.6688 -50.2622 -172.6171 71.2109 -74.8271 102.4363 164.3283 -18.4084 46.4829 -136.2538 171.7169 -11.0388 -67.5949 109.6494 52.3205 -130.4352 -134.8857 99.3225 -18.5126 102.2977 -23.4942 -141.3292 -12.6893 -138.4812 103.6838 -164.6784 -45.4743 72.624 -41.3217 77.8825 -164.0192 73.4559 -167.3399 -49.2416 -71.2901 49.102 169.222 56.6029 176.995 -62.885 175.5041 -64.1038 56.0162 177.1519 -3.4732 -0.2515 179.1234 -177.1657 3.0227 0.1289 -179.6827 177.165 -3.7945 -0.235 178.8055 -177.2952 3.0218 -0.0234 -179.7064 -163.4733 17.7566 74.4703 -104.2998 -38.935 142.2949 0.1264 179.9649 -179.2471 0.5914 0.2265 179.9099 -178.8124 0.871 0.119 -179.9916 179.9343 -0.1763 0.2922 -179.8021 179.9809 -0.1134 0.1261 179.9282 -179.7119 0.0901 0.0453 179.8468 -179.6371 0.1645 -0.2472 179.9508 179.864 0.062 -0.3006 179.898 179.7941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:11,16,17,23,24,19,21,20,22,12,14,13,15,10,6,5,7,8,9,18,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,24.1/rA:51OO1NCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s4;s4;s6;s7;s8;s9;s8;s9;s3;s3;s1s2s10;s12;s13;s14;s15;s19s21;s20s22;s5;s5;s6;s6;s7;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2334109 0.2124806 0.1619541 -9.92236 -9.91147 -9.91113 -9.90950 -9.90528 -9.90410 -9.90399 -9.90293 -9.90251 -9.90174 -9.90153 -9.90142 -9.90138 -9.90074 -9.89900 -9.89870 -9.89736 -9.89226 -9.86590 -1.03166 -0.94285 -0.82920 -0.80093 -0.78005 -0.75295 -0.71241 -0.68896 -0.68128 -0.67813 -0.67258 -0.64524 -0.63335 -0.61456 -0.58135 -0.57227 -0.55381 -0.54658 -0.53861 -0.52969 -0.50667 -0.48781 -0.47464 -0.46464 -0.44968 -0.43718 -0.42989 -0.41809 -0.41186 -0.40803 -0.40491 -0.40274 -0.39550 -0.39317 -0.38713 -0.38029 -0.37607 -0.37469 -0.36803 -0.35320 -0.35086 -0.34939 -0.33826 -0.33676 -0.32839 -0.32466 -0.32403 -0.31969 -0.31457 -0.30670 -0.30477 -0.30056 -0.29384 -0.28934 -0.28674 -0.27861 -0.27510 -0.27057 -0.23395 -0.23153 -0.22852 -0.22726 -0.21139 -0.15742 -0.04335 -0.03979 -0.03706 -0.03262 -0.02785 0.04288 0.06415 0.07320 0.08162 0.09020 0.09264 0.09679 0.09795 0.10044 0.10414 0.11118 0.12089 0.12802 0.13060 0.13369 0.13568 0.13900 0.14021 0.14255 0.14343 0.15192 0.15454 0.15952 0.16442 0.16765 0.17258 0.17690 0.18425 0.18653 0.18869 0.19374 0.20189 0.20771 0.21088 0.21363 0.21522 0.22260 0.22669 0.23057 0.23748 0.24075 0.24801 0.25284 0.25777 0.26024 0.26935 0.27396 0.27593 0.28499 0.28896 0.29215 0.29709 0.30193 0.30466 0.31240 0.31831 0.32739 0.32999 0.33730 0.34137 0.35629 0.35783 0.35893 0.36070 0.36201 0.37289 0.37531 0.37729 0.37902 0.38478 0.39280 0.39762 0.40537 0.40917 0.41380 0.41540 0.42721 0.43016 0.43485 0.44082 0.44602 0.44866 0.45041 0.46095 0.46680 0.47652 0.48032 0.49032 0.50003 0.51335 0.51808 0.51887 0.52397 0.52587 0.53939 0.55003 0.56736 0.57599 0.58542 0.59216 0.60050 0.61051 0.61308 0.61507 0.62785 0.63484 0.64387 0.64787 0.65294 0.65800 0.66182 0.67070 0.68842 0.69013 0.70529 0.72770 0.73240 0.75048 0.76736 0.78523 0.80030 0.81210 0.83615 0.84043 0.85941 0.87772 0.88667 0.91246 0.91453 0.92337 0.92854 0.93628 0.94822 0.95843 0.96435 0.97611 0.97997 0.99385 1.00857 1.02294 1.02925 1.04472 1.05326 1.06418 1.06982 1.08855 1.09689 1.10851 1.13533 1.14310 1.14578 1.15823 1.16458 1.17696 1.17984 1.20511 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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 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 1 -0.2874 -0.3705 1.7891 1.8496 -135.5050 -147.6776 -140.6679 2.3263 4.6900 -3.8005 5.7785 -6.3941 0.6156 2.3263 4.6900 -3.8005 37.9840 -97.6472 -13.7286 -7.9739 4.3396 -26.0884 -28.3099 9.3714 3.6467 -1.6257 -3516.3227 -4087.5648 -2099.1364 -132.0659 -312.4971 -7.6070 14.3680 -153.9404 -41.8500 -1429.0494 -1121.2773 -974.7152 -0.2648 -75.4809 -5.8761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:11,16,17,23,24,19,21,20,22,12,14,13,15,10,6,5,7,8,9,18,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,24.1/rA:51OO1NCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s4;s4;s6;s7;s8;s9;s8;s9;s3;s3;s1s2s10;s12;s13;s14;s15;s19s21;s20s22;s5;s5;s6;s6;s7;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2260211 0.2094558 0.1564834 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= 281 282 282 283 283 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17622 LenP2D= 55188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.88D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 281 282 282 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.76018233270 -1019.86117728034 -0.100994947638 -1020.12654982946 -0.265372549121 -1019.08704269294 1.039507136515 -1020.11593692284 -1.028894229900 -1020.23439588146 -0.118458958623 -1020.23476689653 -0.000371015068 -1020.23512778856 -0.000360892031 -1020.23515031801 -0.000022529446 -1020.23517205912 -0.000021741115 -1020.23517964429 -0.000007585166 -1020.23517711292 0.000002531373 -1020.23518025257 -0.000003139648 -1020.23518035703 -0.000000104461 -1020.23518035995 -0.000000002926 -1020.23518036010 -0.000000000143 -1020.23518036013 -0.000000000030 -1020.23518036011 0.000000000014 -1020.23518036 18 1.015921448081e+03 -6.651208397916e+03 2.476539663646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 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. -1.13089083e-01 -1.45778236e-01 7.03902062e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019544411 0.006968720 0.023671444 -0.011357944 -0.018592724 -0.067956253 0.010616264 -0.009440136 0.006151566 0.000545557 -0.001225747 -0.001260962 0.002632213 -0.000878326 0.006804167 -0.002741543 0.000144200 -0.007851890 -0.000475904 0.009265292 -0.005647335 0.006921300 -0.002852165 0.002886942 -0.000337518 0.008068771 -0.002877570 -0.008811337 0.002131883 0.009948110 -0.002559292 0.003229177 -0.008199928 -0.001358330 -0.001451706 0.004608567 -0.000211803 -0.000521329 -0.005906130 0.005416494 0.001433557 -0.004603397 0.002087403 0.003696615 0.005538524 -0.003008390 0.012240353 -0.009573258 -0.006066209 0.013680558 -0.002981181 0.009595959 0.013272468 0.050077943 -0.008313600 -0.001428576 0.005516807 -0.002204277 -0.007303360 -0.006695206 0.000991186 0.003706977 -0.009692839 0.001725612 -0.001392667 0.010246464 -0.008586035 0.002164389 -0.005770032 -0.001162122 -0.009578202 0.004444705 -0.000030865 -0.000281125 -0.000759635 0.001594382 0.001188523 -0.001169003 0.002589221 -0.005212419 0.001183048 0.000724537 0.002124194 0.002839485 -0.003319463 0.004765570 0.011199612 0.001365927 -0.013458107 -0.010732453 0.001244930 0.002416310 -0.004573480 -0.002659552 -0.001592934 0.007003398 0.002654589 0.003338438 -0.001944648 -0.002942587 -0.002030958 -0.001059934 0.000230296 -0.001709644 0.003498264 -0.000962068 0.001089262 -0.003202438 0.002873720 -0.000580803 -0.001411643 0.000210665 0.002658323 0.001935481 0.002128452 -0.009353613 0.004773744 0.001912450 0.000279822 0.001020808 -0.000483926 -0.000050337 0.000747669 0.000601280 0.001213930 0.002326681 0.001156627 0.000742797 0.004776645 0.000628530 -0.002120992 -0.002674296 -0.004395940 -0.000696889 0.002138413 -0.001276926 -0.003529837 -0.002740006 0.000129118 0.001695622 -0.004474199 0.000889170 -0.000897395 0.004856868 -0.004559966 0.001053162 -0.003025392 -0.000646856 -0.004912999 0.002318569 -0.002537839 -0.001475923 -0.003730812 0.067956253 0.008880262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1020.25218950127 -1020.25263273267 -0.000443231405 -1020.25263939811 -0.000006665435 -1020.25288527072 -0.000245872608 -1020.25288237887 0.000002891848 -1020.25288797272 -0.000005593855 -1020.25289175176 -0.000003779035 -1020.25289227207 -0.000000520313 -1020.25289228586 -0.000000013789 -1020.25289228652 -0.000000000656 -1020.25289228657 -0.000000000057 -1020.25289228662 -0.000000000042 -1020.25289229 12 1.014934316413e+03 -6.598055601300e+03 2.450626598164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811868 -18.769481 -13.979736 -10.040113 -9.930533 -9.921855 -9.916212 -9.916045 -9.914284 -9.907996 -9.907318 -9.906871 -9.905710 -9.905273 -9.904943 -9.904859 -9.904140 -9.903756 -9.902993 -9.902672 -9.902267 -9.900828 -9.893104 -9.869338 -1.017967 -0.937397 -0.827587 -0.791836 -0.772392 -0.745905 -0.708372 -0.684892 -0.676331 -0.673643 -0.669126 -0.642659 -0.629845 -0.611227 -0.578297 -0.567677 -0.550126 -0.542928 -0.536499 -0.528030 -0.503293 -0.486301 -0.468357 -0.459326 -0.445302 -0.435009 -0.426708 -0.416116 -0.413597 -0.406297 -0.402354 -0.400088 -0.395057 -0.386354 -0.383940 -0.380083 -0.373128 -0.371935 -0.360721 -0.356367 -0.350933 -0.340906 -0.337189 -0.333583 -0.327764 -0.324582 -0.322046 -0.317954 -0.315768 -0.307053 -0.304529 -0.300845 -0.295108 -0.288722 -0.284374 -0.280636 -0.277686 -0.270432 -0.237193 -0.229248 -0.225980 -0.225049 -0.211032 -0.150541 -0.053936 -0.043215 -0.041601 -0.037256 -0.031202 0.035960 0.061119 0.076420 0.082642 0.088572 0.090852 0.095145 0.097006 0.102054 0.104829 0.112809 0.120988 0.125667 0.129764 0.131024 0.132797 0.133259 0.137451 0.138725 0.142126 0.148400 0.152438 0.161037 0.162902 0.165408 0.168576 0.172185 0.174507 0.180903 0.184972 0.192683 0.193451 0.199983 0.203957 0.209078 0.211729 0.218121 0.219832 0.227340 0.231640 0.238009 0.249156 0.251274 0.253256 0.258326 0.260115 0.267208 0.271180 0.279274 0.282100 0.287061 0.290033 0.292745 0.301764 0.309543 0.313319 0.321076 0.329674 0.333941 0.344217 0.350394 0.353500 0.355254 0.357241 0.363752 0.368684 0.371396 0.372579 0.374064 0.382063 0.384890 0.391805 0.399094 0.405548 0.407601 0.412798 0.418592 0.425587 0.427667 0.435824 0.437755 0.438826 0.440859 0.455000 0.455731 0.463978 0.468173 0.472619 0.481689 0.488635 0.500623 0.505391 0.509353 0.516255 0.522452 0.533837 0.548414 0.571486 0.575851 0.582830 0.591896 0.599542 0.609785 0.612259 0.616294 0.623335 0.629879 0.634463 0.639483 0.650538 0.657181 0.664254 0.680068 0.687658 0.700405 0.714506 0.726799 0.739287 0.760452 0.770542 0.787674 0.818768 0.829420 0.839628 0.852866 0.877659 0.887722 0.907663 0.911846 0.912834 0.921357 0.927031 0.936439 0.956779 0.961369 0.973873 0.982873 0.994296 0.997688 1.005158 1.020592 1.032921 1.038223 1.043329 1.062616 1.081414 1.092275 1.105150 1.111883 1.134658 1.138492 1.143314 1.155805 1.166793 1.179023 1.192797 1.203182 1.206671 1.230970 1.244162 1.248496 1.253057 1.278082 1.307608 1.325117 1.329988 1.353467 1.395609 1.433649 1.459928 1.473713 1.515450 1.537058 1.553358 1.572696 1.593277 1.720558 22.310382 22.393628 22.422785 22.525167 22.557944 22.559084 22.567450 22.582181 22.604512 22.612457 22.617465 22.648976 22.668645 22.677259 22.684982 22.693084 22.699000 22.730832 22.780846 22.793916 22.799411 31.547568 41.451928 41.537568 29.116068 29.117130 22.049657 15.957503 15.957997 15.959687 15.954805 15.954546 15.954514 15.955365 15.955356 15.956211 15.955284 15.955389 15.956243 15.954185 15.957654 15.957563 15.954085 15.954149 15.956312 15.954027 15.956112 15.955879 2.509880 2.857033 1.714477 1.421099 1.489072 1.436599 1.499673 1.485684 1.585792 1.595405 1.642286 1.556907 1.429133 1.466054 1.484637 1.487828 1.507866 1.487896 1.517451 1.632365 1.388256 1.310761 1.053920 1.083279 1.422947 1.099331 1.177002 1.458396 1.970872 1.314201 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2.068066 1.788986 1.970314 2.042002 1.927843 2.184762 2.060806 2.077561 1.837035 2.212658 2.212446 1.970613 1.869683 1.990104 1.939327 1.962668 2.598576 2.178800 2.153637 2.230337 2.356963 1.962125 1.987691 1.748236 1.973641 2.111387 2.145230 2.184499 2.014641 1.958539 2.518576 2.196281 2.111250 2.706457 2.864757 1.966812 2.842287 1.900288 2.104960 2.154116 2.220959 2.217165 2.276207 2.952867 2.304461 2.740086 2.692624 2.568029 2.457714 2.631630 2.561685 2.685321 2.500528 2.713334 2.662909 2.865101 2.853381 2.934986 2.885717 2.925854 2.913838 2.948755 2.850093 2.850515 2.854322 2.921604 2.841468 2.745845 2.873442 2.809072 2.741848 3.071447 3.020155 2.717651 2.851458 2.744948 2.732546 2.607114 2.687136 2.837608 2.647558 2.767837 2.772638 2.664544 2.623872 2.668735 2.741411 2.708368 2.721237 2.981528 2.812759 2.744594 2.818068 2.819347 2.780166 2.864480 2.905614 3.224998 2.958550 3.418368 3.249083 4.095535 3.293454 3.970421 5.197305 57.406932 57.405870 57.402676 57.395708 57.408395 57.408663 57.406254 57.406156 57.401199 57.398536 57.404926 57.396744 57.397838 57.390674 57.392500 57.388794 57.399651 57.399032 57.395208 57.388496 57.384972 80.070902 105.854707 105.841295 1.014934316413D+03 PT22684.100S 2017-11-28T02:38:56.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85943 0.95087 0.87656 0.99046 1.25923 1.21473 0.19527 0.51374 0.43251 1.13245 0.85923 0.97444 0.82850 1.30885 1.02581 1.07868 0.44484 0.34817 0.20168 1.15950 0.83078 0.83832 0.76207 0.88554 1.16005 0.93322 0.05483 0.37781 0.08437 1.17429 0.81362 0.71583 0.61470 0.86782 0.86578 0.87158 -0.01149 0.00690 -0.08722 1.17426 0.81401 0.71602 0.70603 0.92257 0.86747 0.88000 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0.75271 0.54347 0.76070 0.90981 0.93401 0.23714 -0.01845 0.14456 1.17442 0.81415 0.75420 0.54403 0.92936 0.77725 0.89719 0.08797 0.21721 0.05239 1.17442 0.81415 0.75422 0.54440 0.76377 0.92894 0.91126 0.23495 0.11847 0.00245 0.51464 0.26895 0.51556 0.29666 0.51377 0.25541 0.51420 0.25807 0.51975 0.26445 0.50601 0.24591 0.50589 0.20831 0.51254 0.29076 0.50930 0.25525 0.50984 0.24077 0.51600 0.23353 0.51587 0.23551 0.51908 0.22714 0.51970 0.22775 0.51087 0.30643 0.51267 0.26819 0.51487 0.24984 0.51247 0.26588 0.51161 0.31749 0.51297 0.24863 0.51627 0.25859 0.51623 0.25824 0.51630 0.25860 0.51639 0.26008 0.51588 0.25588 0.51585 0.25593 0.47338 0.15015 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.413361 -0.240969 -0.083611 0.129210 -0.491385 -0.473783 -0.049054 0.403321 0.377823 -0.521296 -0.758526 -0.384886 -0.368433 -0.420999 -0.417980 -0.630695 -0.622172 0.171085 -0.247498 -0.253210 -0.255627 -0.252458 -0.248153 -0.247024 0.216412 0.187773 0.230819 0.227729 0.215808 0.248075 0.285801 0.196700 0.235453 0.249390 0.250469 0.248619 0.253781 0.252549 0.182700 0.219141 0.235291 0.221650 0.170898 0.238402 0.225136 0.225531 0.225099 0.223531 0.228233 0.228217 0.376471 0.00000 -9.56717483e-02 -5.51963625e-01 5.21025826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2432 -1.4030 1.3243 1.9445 -136.7267 -147.6188 -138.4171 -1.8478 4.0956 1.9041 4.1942 -6.6980 2.5038 -1.8478 4.0956 1.9041 32.7522 -98.6626 -27.3609 -10.7131 -10.8234 -25.7693 -21.7736 -9.2415 -1.6478 23.0198 -3609.1979 -4232.0876 -2102.6823 -208.9472 -282.7199 6.4860 88.0765 -191.9406 35.5305 -1501.7281 -1119.8033 -1000.1000 106.0619 -94.9721 -70.1627 0 -1020.2528923 6.421E-9 8.213E-6 3.1182507,-4.9797709,1.8615202,-1.3738151,3.0449527,1.4156433 C01 [X(C21H27N1O2)] -0.0956717 -0.5519636 0.5210258 @ -0.000012460 0.000005050 0.000003743 0.000003972 0.000009930 -0.000009118 -0.000001250 -0.000000773 -0.000010171 -0.000020503 -0.000009654 0.000005193 -0.000005221 -0.000001919 -0.000009701 -0.000020287 0.000013041 -0.000012434 0.000009389 0.000014301 -0.000007740 0.000003659 -0.000008684 0.000008879 0.000007752 0.000004500 -0.000001540 0.000034673 -0.000026561 0.000022990 0.000002572 -0.000004736 -0.000004639 0.000003549 0.000001565 0.000008731 0.000002546 -0.000000375 0.000005141 0.000003089 -0.000002436 -0.000008856 0.000002823 0.000010528 0.000007780 -0.000000314 0.000003314 -0.000023302 -0.000005367 0.000010877 -0.000004320 0.000000907 -0.000016357 0.000010812 -0.000004067 -0.000001384 -0.000004266 -0.000000824 -0.000003560 0.000010371 0.000001219 -0.000007465 -0.000006676 -0.000000247 0.000003430 0.000013357 -0.000002723 -0.000008833 -0.000001705 -0.000000555 0.000004376 0.000016253 0.000002901 0.000010889 -0.000001621 0.000002358 0.000003773 0.000001810 0.000000400 -0.000004969 0.000000208 0.000002554 -0.000011139 0.000012095 0.000000276 -0.000002034 -0.000002819 -0.000006300 0.000002354 -0.000001554 -0.000006204 0.000006507 0.000000875 -0.000001590 0.000009955 -0.000006684 -0.000001503 0.000001245 -0.000010394 0.000001836 -0.000003784 -0.000008931 -0.000000066 0.000003180 0.000001113 0.000002585 -0.000003542 0.000007875 -0.000000743 -0.000007751 0.000001223 0.000000975 0.000005783 0.000003006 0.000001122 0.000007438 -0.000005112 -0.000000432 0.000008308 -0.000012084 -0.000002424 0.000007813 -0.000009080 -0.000001704 0.000000593 -0.000009667 -0.000000198 -0.000000302 -0.000005033 0.000005669 -0.000008973 -0.000007505 -0.000001486 -0.000002414 0.000000494 -0.000000514 -0.000001900 0.000015008 -0.000000898 -0.000012089 -0.000004783 -0.000001290 0.000009502 0.000011855 -0.000001015 -0.000008578 -0.000002503 -0.000000791 0.000005436 0.000017347 0.000004154 -0.000003475 0.000006079 298.2301999999998 AuxInfo=1/0/N:11,16,17,23,24,19,21,20,22,12,14,13,15,10,6,5,7,8,9,18,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,24.1/rA:51OO1NCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s4;s4;s6;s7;s8;s9;s8;s9;s3;s3;s1s2s10;s12;s13;s14;s15;s19s21;s20s22;s5;s5;s6;s6;s7;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000219488 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:11,16,17,23,24,19,21,20,22,12,14,13,15,10,6,5,7,8,9,18,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,24.1/rA:51OO1NCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s4;s4;s6;s7;s8;s9;s8;s9;s3;s3;s1s2s10;s12;s13;s14;s15;s19s21;s20s22;s5;s5;s6;s6;s7;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10423.inp" -scrdir="/scratch/" chk=000219488-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 000219488 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000370 0.000089 0.118101 0.024239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.116003e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2112.2417633419 294 684 294 88 88 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 51 51 51 1.00e+00 60 F C21H27NO2 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 0 298.2301999999998 AuxInfo=1/0/N:11,16,17,23,24,19,21,20,22,12,14,13,15,10,6,5,7,8,9,18,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,24.1/rA:51OO1NCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s4;s4;s6;s7;s8;s9;s8;s9;s3;s3;s1s2s10;s12;s13;s14;s15;s19s21;s20s22;s5;s5;s6;s6;s7;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2260211 0.2094558 0.1564834 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= 19701 NPrTT= 99375 LenC2= 17622 LenP2D= 55188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.88D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 281 282 282 285 285 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.78810684849 -1019.95017964235 -0.162072793858 -1020.08682948810 -0.136649845750 -1018.96757172733 1.119257760774 -1020.13769298515 -1.170121257822 -1020.24940269215 -0.111709707003 -1020.25131168997 -0.001908997819 -1020.25265681234 -0.001345122367 -1020.25271761837 -0.000060806039 -1020.25272299243 -0.000005374051 -1020.25288452610 -0.000161533675 -1020.25289203270 -0.000007506596 -1020.25288680954 0.000005223159 -1020.25289318172 -0.000006372187 -1020.25289343615 -0.000000254430 -1020.25289344110 -0.000000004950 -1020.25289344168 -0.000000000575 -1020.25289344173 -0.000000000047 -1020.25289344177 -0.000000000044 -1020.25289344 19 1.014934251680e+03 -6.598055339191e+03 2.450626430728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 402653184 MDV= 402474575 LenX= 402474575 LenY= 402387698 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652376 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= 800000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.35D+02 7.62D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 9.51D+01 3.41D+00. 153 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.85D-01 4.43D-02. 153 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.24D-04 1.01D-03. 86 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.61D-08 1.12D-05. 6 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.59D-12 7.61D-08. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.39D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 707 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.061 -3.532 238.760 -9.654 25.697 216.035 389.265 -2.490 403.332 -17.963 76.093 437.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12267.300S 2017-11-28T03:30:19.000+01:00 -18.81187 -18.76948 -13.97977 -10.04012 -9.93052 -9.92187 -9.91622 -9.91605 -9.91426 -9.90799 -9.90731 -9.90686 -9.90570 -9.90527 -9.90494 -9.90486 -9.90415 -9.90377 -9.90300 -9.90266 -9.90227 -9.90082 -9.89311 -9.86934 -1.01797 -0.93740 -0.82760 -0.79183 -0.77239 -0.74591 -0.70838 -0.68489 -0.67633 -0.67364 -0.66912 -0.64266 -0.62985 -0.61123 -0.57830 -0.56768 -0.55012 -0.54293 -0.53649 -0.52803 -0.50330 -0.48631 -0.46836 -0.45933 -0.44530 -0.43501 -0.42672 -0.41611 -0.41360 -0.40630 -0.40235 -0.40008 -0.39505 -0.38636 -0.38394 -0.38008 -0.37313 -0.37193 -0.36072 -0.35637 -0.35093 -0.34091 -0.33719 -0.33359 -0.32777 -0.32458 -0.32204 -0.31796 -0.31577 -0.30705 -0.30453 -0.30084 -0.29511 -0.28872 -0.28437 -0.28064 -0.27769 -0.27043 -0.23719 -0.22925 -0.22598 -0.22504 -0.21103 -0.15057 -0.05393 -0.04321 -0.04160 -0.03725 -0.03119 0.03595 0.06112 0.07641 0.08264 0.08857 0.09085 0.09514 0.09700 0.10204 0.10482 0.11279 0.12098 0.12566 0.12975 0.13100 0.13279 0.13326 0.13745 0.13872 0.14212 0.14839 0.15244 0.16103 0.16290 0.16540 0.16857 0.17218 0.17450 0.18089 0.18496 0.19267 0.19345 0.19996 0.20395 0.20908 0.21171 0.21810 0.21983 0.22734 0.23163 0.23801 0.24915 0.25126 0.25327 0.25831 0.26011 0.26719 0.27117 0.27927 0.28209 0.28705 0.29001 0.29274 0.30177 0.30956 0.31332 0.32107 0.32966 0.33392 0.34420 0.35040 0.35349 0.35523 0.35722 0.36374 0.36870 0.37137 0.37257 0.37407 0.38205 0.38488 0.39179 0.39908 0.40555 0.40758 0.41278 0.41859 0.42560 0.42767 0.43582 0.43776 0.43882 0.44085 0.45500 0.45572 0.46395 0.46816 0.47261 0.48169 0.48864 0.50061 0.50539 0.50934 0.51624 0.52244 0.53384 0.54840 0.57147 0.57585 0.58280 0.59188 0.59954 0.60978 0.61224 0.61630 0.62334 0.62987 0.63448 0.63947 0.65055 0.65718 0.66423 0.68006 0.68766 0.70043 0.71451 0.72681 0.73930 0.76045 0.77054 0.78767 0.81879 0.82943 0.83963 0.85286 0.87766 0.88773 0.90767 0.91185 0.91283 0.92136 0.92704 0.93645 0.95678 0.96138 0.97386 0.98288 0.99429 0.99769 1.00515 1.02060 1.03291 1.03822 1.04334 1.06262 1.08141 1.09228 1.10515 1.11186 1.13465 1.13849 1.14332 1.15580 1.16679 1.17902 1.19278 1.20318 1.20666 1.23097 1.24416 1.24848 1.25306 1.27808 1.30759 1.32510 1.32999 1.35345 1.39560 1.43364 1.45991 1.47369 1.51544 1.53702 1.55336 1.57270 1.59327 1.72054 22.31039 22.39364 22.42278 22.52516 22.55795 22.55909 22.56746 22.58219 22.60450 22.61244 22.61746 22.64898 22.66865 22.67725 22.68498 22.69308 22.69900 22.73083 22.78085 22.79392 22.79942 31.54753 41.45192 41.53757 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.413334 -0.240974 -0.083396 0.129560 -0.491416 -0.473968 -0.049726 0.403623 0.377314 -0.521415 -0.758281 -0.385125 -0.368205 -0.420921 -0.417968 -0.630683 -0.622330 0.171129 -0.247505 -0.253175 -0.255640 -0.252460 -0.248164 -0.246977 0.216453 0.187811 0.230883 0.227721 0.215966 0.248100 0.285845 0.196666 0.235425 0.249375 0.250541 0.248558 0.253698 0.252550 0.182715 0.219128 0.235293 0.221679 0.170910 0.238485 0.225153 0.225529 0.225114 0.223538 0.228224 0.228214 0.376464 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 O O N C C C C C C C C C C C C C C C C C C C C C -0.036870 -0.240974 -0.083396 0.129560 -0.087152 -0.015364 0.166240 0.403623 0.377314 0.012529 -0.076816 -0.134583 -0.119646 -0.167223 -0.165418 0.006452 0.008743 0.171129 -0.022352 -0.027646 -0.030525 -0.028923 -0.019940 -0.018762 0.00000 1.37189409e-01 5.84270897e-01 4.74135929e-01 2.38060652e+02 -3.53164865e+00 2.38760238e+02 -9.65361858e+00 2.56968440e+01 2.16035122e+02 -9.9204 -4.3195 -0.0008 -0.0005 0.0006 7.5291 28.0990 35.8205 37.9818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9550 35.7881 37.8216 45.2522 55.2758 58.5624 65.8884 75.7757 85.0711 103.2726 120.8625 162.0886 196.8756 206.2939 207.8849 217.2923 222.7201 246.9478 260.1092 268.3843 291.4212 297.0797 311.4008 322.4981 373.3950 400.0532 402.3415 405.0956 435.1851 446.0630 463.8120 488.4388 511.1480 520.3777 556.0350 597.8045 613.2296 616.6739 617.7350 621.1071 649.0438 703.7479 708.5003 711.2930 756.2364 764.9370 776.2354 786.5306 818.0255 853.4267 856.6392 859.4028 878.2404 910.7084 921.3209 936.3992 959.1291 976.3986 979.4504 980.3461 990.4211 990.8108 994.9285 995.4244 1004.4541 1029.2750 1030.7356 1039.8259 1045.7601 1061.5301 1071.2639 1085.0686 1088.6319 1091.5228 1099.0229 1101.3261 1129.4562 1138.4022 1164.5248 1172.7633 1173.3158 1184.2626 1197.4875 1198.0998 1199.1971 1210.9834 1245.5709 1248.7769 1266.0957 1288.3824 1304.7842 1317.9910 1319.8994 1322.8244 1326.1941 1355.0402 1370.5942 1377.0329 1379.0975 1384.2573 1421.1313 1431.4285 1433.2205 1435.3505 1441.1155 1456.4162 1462.9600 1467.6587 1475.9833 1477.9927 1482.2267 1484.7589 1485.9710 1486.7257 1497.6791 1585.4539 1589.4912 1608.9162 1611.7994 1659.8769 2823.7330 2849.4478 2969.8803 2984.3492 2991.0399 2992.9931 3004.4432 3009.2991 3016.6783 3026.9755 3053.9545 3074.1428 3075.9961 3078.5202 3086.6655 3102.7152 3117.4338 3119.0397 3125.1926 3126.0826 3138.2903 3139.0792 3150.2596 3150.4034 3163.2735 3163.5305 3507.8391 8.3396 5.3475 3.7993 3.8063 4.6730 4.6091 4.4498 4.2634 2.9460 2.9146 3.1187 2.9338 1.7811 2.7858 1.8645 4.8947 1.2390 3.5511 3.5791 3.4735 1.9930 1.4015 2.7379 3.0371 2.0879 3.2957 2.9573 2.8420 2.2149 3.2960 2.9260 3.4995 2.0982 2.8571 3.4955 3.1055 4.8313 5.8892 6.0251 4.4454 1.4082 2.5479 1.6785 2.1832 2.4630 1.7852 1.9689 2.2928 2.4822 1.3363 1.2505 2.5688 2.5033 1.8483 1.5186 1.8598 2.3042 2.0359 1.4171 1.4814 4.8307 5.7345 1.3464 1.3665 2.2220 2.3120 2.2335 1.4913 2.4989 2.0071 2.1574 1.5581 1.5479 2.0572 2.1833 1.9490 2.5468 1.4609 2.0063 1.0525 1.0592 2.3601 1.1630 1.2811 1.7238 1.8691 1.4183 1.5105 2.2736 1.3067 1.3795 1.5159 1.3452 1.3843 1.3493 1.3683 3.0974 3.6692 2.9340 1.2773 1.1364 1.6515 1.6530 1.6422 1.1584 1.0535 1.0836 1.0802 1.0570 1.2191 1.5748 1.3789 1.3756 1.1522 1.0538 5.8422 5.9881 5.9813 5.9965 8.0546 1.0589 1.0588 1.0598 1.0422 1.0652 1.0778 1.0607 1.0690 1.0722 1.1000 1.0952 1.0980 1.0985 1.0983 1.0976 1.0995 1.0855 1.0851 1.0868 1.0873 1.0927 1.0927 1.0945 1.0945 1.1009 1.1008 1.0638 0.0038 0.0040 0.0032 0.0046 0.0084 0.0093 0.0114 0.0144 0.0126 0.0183 0.0268 0.0454 0.0407 0.0699 0.0475 0.1362 0.0362 0.1276 0.1427 0.1474 0.0997 0.0729 0.1564 0.1861 0.1715 0.3108 0.2821 0.2748 0.2471 0.3864 0.3709 0.4919 0.3230 0.4558 0.6367 0.6539 1.0704 1.3195 1.3546 1.0104 0.3495 0.7435 0.4964 0.6508 0.8299 0.6154 0.6990 0.8357 0.9786 0.5734 0.5407 1.1178 1.1376 0.9032 0.7595 0.9608 1.2489 1.1436 0.8010 0.8388 2.7919 3.3169 0.7853 0.7977 1.3209 1.4431 1.3981 0.9500 1.6102 1.3326 1.4588 1.0809 1.0808 1.4441 1.5537 1.3928 1.9142 1.1155 1.6030 0.8529 0.8591 1.9502 0.9826 1.0834 1.4606 1.6149 1.2964 1.3878 2.1473 1.2780 1.3837 1.5514 1.3808 1.4272 1.3982 1.4802 3.4282 4.0993 3.2877 1.4420 1.3522 1.9937 2.0005 1.9934 1.4174 1.3165 1.3664 1.3709 1.3567 1.5690 2.0384 1.7910 1.7897 1.5005 1.3927 8.6523 8.9137 9.1224 9.1785 13.0752 4.9744 5.0650 5.5076 5.4687 5.6147 5.6886 5.6412 5.7038 5.7487 5.9383 6.0184 6.1138 6.1236 6.1328 6.1612 6.2364 6.2157 6.2197 6.2538 6.2603 6.3405 6.3437 6.3997 6.4003 6.4903 6.4909 7.7127 1.2851 0.2096 0.2687 0.0187 0.1016 0.1485 0.0901 0.3216 0.2004 0.5335 1.3525 0.9073 0.5305 2.1299 1.4628 0.2517 0.4223 0.4134 0.7217 0.5049 1.5572 0.4806 1.9511 0.9641 0.3432 3.9754 2.5460 0.0227 1.3969 6.6347 12.8812 1.8295 33.9950 10.3007 57.6251 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