Gaussian 09 GINC-KIMIK2032 CBGUSER 000210750 EM64L-G09RevD.01 20-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 260.2053999999998 0 1 AuxInfo=1/0/N:17,21,9,19,20,7,8,16,18,5,6,13,14,11,12,10,15,4,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,16.3,17.3/rA:49ONNCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s4;s2;s2;s3s11;s3s12;s1s10;s10;s3;s15;s16;s18s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26581.inp" -scrdir="/scratch/" chk=000210750.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 000210750 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 21 21 21 15 21 4 11 12 13 14 17 5 6 10 7 22 23 8 24 25 9 26 27 9 28 29 30 31 15 16 13 32 33 14 34 35 36 37 38 39 18 19 40 41 42 43 20 44 20 45 46 47 48 49 1.3779 1.4479 1.5145 1.4994 1.4999 1.5006 1.5007 1.4939 1.5549 1.5618 1.5345 1.5306 1.1088 1.1101 1.534 1.1053 1.1072 1.534 1.1054 1.108 1.5341 1.1079 1.1062 1.1054 1.1062 1.4237 1.3981 1.5433 1.1114 1.111 1.542 1.1128 1.1128 1.1118 1.1102 1.11 1.1117 1.4027 1.4016 1.0932 1.0997 1.1016 1.1017 1.3972 1.0844 1.3924 1.0863 1.089 1.0936 1.0932 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 4 4 11 13 13 14 2 2 2 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 4 4 15 2 2 2 13 13 32 2 2 2 14 14 34 3 3 3 11 11 36 3 3 3 12 12 38 1 1 10 10 10 19 3 3 3 41 41 42 15 15 20 16 16 20 18 18 19 1 1 1 47 47 48 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 11 12 12 14 17 17 5 6 10 6 10 10 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 15 16 16 13 32 33 32 33 33 14 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 10 18 18 19 40 40 41 42 43 42 43 43 20 44 44 20 45 45 19 46 46 47 48 49 48 49 49 118.4108 113.9678 113.9958 108.5011 109.4032 110.3361 110.3496 107.9614 111.7556 106.4222 107.357 111.0223 112.282 111.8253 109.5666 110.1709 109.6461 110.5118 104.8884 113.1778 110.3805 108.7466 109.8889 108.8539 105.4861 110.8337 109.8154 109.7902 110.217 109.9696 106.1062 111.8568 110.1339 109.4807 109.1846 109.9507 106.069 110.4793 110.1702 109.9474 110.0073 110.0182 106.1295 122.813 120.8978 116.2527 109.2316 112.7052 109.1923 109.607 108.4559 107.5521 109.1006 108.9642 112.729 109.1764 109.4631 107.3431 109.7185 112.8494 108.1354 109.3777 109.1759 107.4982 109.17 108.2292 112.9433 109.3231 109.5694 107.5363 115.5494 122.4278 122.0195 122.4713 119.6907 117.8358 115.0721 108.9141 108.8942 108.3716 108.3494 106.9415 119.4764 121.1524 119.3713 119.8339 119.7312 120.4347 119.9268 119.6812 120.3916 110.5268 110.4263 101.4642 112.085 110.745 111.1179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 21 21 15 15 15 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 2 2 5 5 6 6 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 4 4 16 16 4 4 15 15 2 2 2 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 1 1 10 10 10 10 40 40 15 15 44 44 16 16 45 45 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 15 15 21 21 21 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 18 47 48 49 5 6 10 5 6 10 13 32 33 13 32 33 14 34 35 14 34 35 11 36 37 11 36 37 12 38 39 12 38 39 41 42 43 41 42 43 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 15 16 15 16 15 16 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 1 18 1 18 19 40 19 40 3 36 37 3 36 37 3 36 37 3 38 39 3 38 39 3 38 39 20 44 20 44 20 45 20 45 19 46 19 46 18 46 18 46 -174.5531 6.0907 59.1688 -65.4316 176.6758 175.2439 -66.9145 55.9891 -59.4455 58.3961 -178.7003 -170.5138 67.3982 -52.0601 61.312 -60.776 179.7657 169.7257 50.6108 -68.4467 -62.1159 178.7692 59.7117 59.213 -63.0294 178.1969 -179.2037 58.5539 -60.2198 -59.7523 -178.6552 62.4045 178.6726 59.7697 -59.1706 -60.5124 177.6083 61.3227 60.5082 -61.3711 -177.6567 177.947 56.1637 -58.7383 57.3132 -64.4701 -179.3721 -65.7593 172.4574 57.5554 -172.9448 63.4245 -51.8452 -54.7417 -178.3724 66.3579 67.5513 -56.0794 -171.349 71.3673 -106.3507 -45.8706 136.4114 -166.0602 16.2217 -60.0724 177.9127 61.6146 61.6652 -60.3497 -176.6478 176.8059 54.791 -61.5071 54.6268 -66.9853 176.7576 178.5272 56.915 -59.342 -66.4121 171.9757 55.7186 56.6296 178.3837 -64.9902 178.4094 -59.8365 56.7896 -64.9521 56.802 173.4282 -53.9028 -175.7529 67.6752 68.2546 -53.5956 -170.1675 -175.764 62.3858 -54.1861 1.3443 -179.2966 179.161 -1.4799 179.4445 0.0016 1.5829 -177.8601 -60.149 64.1373 -178.4903 63.7848 -171.9289 -54.5565 -179.0616 -54.7752 62.5972 61.4842 179.704 -62.6815 -179.5329 -61.3132 56.3013 -62.2984 55.9214 173.5359 179.832 -0.1562 0.5171 -179.4711 -0.7244 179.4406 178.7283 -1.1066 0.4212 -179.8017 -179.5904 0.1868 -0.3305 179.8939 179.5033 -0.2723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15275 LenP2D= 48541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.18D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00430 0.00452 0.00487 0.00509 0.00626 0.00695 0.00721 0.00977 0.01041 0.01332 0.01529 0.01709 0.01824 0.01900 0.01975 0.02055 0.02080 0.02094 0.02124 0.02136 0.02156 0.02255 0.02505 0.02656 0.03736 0.03920 0.04066 0.04201 0.04457 0.04698 0.04739 0.04774 0.04875 0.05260 0.05354 0.05453 0.05561 0.05737 0.06054 0.06088 0.06302 0.06835 0.07008 0.07245 0.07416 0.07751 0.07930 0.07948 0.08131 0.08282 0.08367 0.08641 0.08720 0.08796 0.08835 0.08882 0.08945 0.09338 0.09815 0.09897 0.10609 0.11958 0.12295 0.12553 0.14074 0.14505 0.15656 0.15784 0.15979 0.15995 0.15997 0.16000 0.16001 0.16029 0.16040 0.16079 0.16193 0.16735 0.17065 0.17675 0.20741 0.21233 0.21973 0.22318 0.23705 0.24490 0.25473 0.25990 0.26567 0.27064 0.27414 0.27997 0.28152 0.28457 0.28651 0.29176 0.29816 0.29905 0.30914 0.31665 0.32107 0.32206 0.32332 0.32379 0.32396 0.32432 0.32493 0.32585 0.32597 0.32660 0.32728 0.32788 0.32818 0.32953 0.32986 0.33015 0.33061 0.33102 0.33176 0.33471 0.33504 0.33535 0.33789 0.33949 0.34150 0.34428 0.34894 0.35143 0.35220 0.35472 0.36246 0.38064 0.39098 0.41932 0.44144 0.44621 0.45714 0.46258 0.49022 0.50669 RFO step: Lambda=-2.72609412D-07. 1 2 3 0.00169858 0.00000165 0.00000000 0.00000092 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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2.97136 2.94192 2.92121 2.09363 2.07919 2.93216 2.09060 2.09679 2.92000 2.09292 2.09385 2.92060 2.09154 2.09459 2.09278 2.09780 2.71553 2.67631 2.90617 2.11338 2.08693 2.91392 2.08125 2.11753 2.11837 2.09207 2.09254 2.11916 2.67839 2.67282 2.06574 2.11810 2.08878 2.08858 2.66770 2.06705 2.65935 2.06943 2.07080 2.09250 2.09377 2.07947 2.06567 2.00985 2.08758 1.92719 1.92288 1.96507 1.96282 1.93516 1.93298 1.83363 1.84900 1.93731 1.97775 1.96249 1.89161 1.91436 1.86784 1.93851 1.88637 2.01300 1.93852 1.84828 1.91400 1.89424 1.84679 1.92631 1.90592 1.92332 1.92449 1.91757 1.86529 1.95943 1.92222 1.90386 1.89191 1.92297 1.86089 1.92629 1.93472 1.90055 1.92115 1.91345 1.86657 2.12977 2.12301 2.02733 1.92469 1.95936 1.90669 1.88121 1.90249 1.88826 1.91674 1.92085 1.96810 1.87767 1.88853 1.88941 1.92264 1.94671 1.89646 1.89479 1.91340 1.88944 1.94023 1.89628 1.94342 1.90803 1.88602 1.88900 2.05391 2.11517 2.11411 2.15105 2.07369 2.05834 1.97861 1.91517 1.91425 1.88389 1.88376 1.88565 2.10586 2.09952 2.07780 2.08238 2.09432 2.10648 2.08555 2.08946 2.10817 1.94358 1.95160 1.83018 1.91178 1.91371 1.91126 -3.03347 0.10493 1.01140 -1.13381 3.07978 -2.97608 -0.92861 1.21294 -0.61545 1.43202 -2.70961 -2.82533 1.35987 -0.73474 1.02791 -1.07008 3.11849 2.88042 0.81644 -1.29517 -1.00883 -3.07281 1.09876 1.00127 -1.10410 3.09761 -3.07546 1.10235 -0.97912 -0.99722 -3.09758 1.10680 3.07825 0.97788 -1.10092 -1.09559 3.07998 1.01119 1.08925 -1.01836 -3.08715 3.10573 1.04456 -1.01125 1.00751 -1.05366 -3.10947 -1.14632 3.07570 1.01989 -3.01906 1.07288 -0.92407 -0.91942 -3.11066 1.17557 1.20873 -0.98251 -2.97947 1.13711 -1.91711 -0.95562 2.27335 -3.03367 0.19530 -1.09267 3.07223 1.02836 0.98247 -1.13582 3.10350 3.03774 0.91946 -1.12441 0.90300 -1.20693 3.03956 3.10681 0.99688 -1.03981 -1.16662 3.00664 0.96995 0.99286 3.12603 -1.10833 3.10009 -1.04993 0.99890 -1.13157 1.00160 3.05042 -0.89800 -3.03913 1.19543 1.22929 -0.91184 -2.96046 -3.02370 1.11835 -0.93027 0.06587 -3.07253 3.12459 -0.01381 3.07334 -0.05211 0.01426 -3.11118 -1.02000 1.11629 -3.10608 1.12442 -3.02248 -0.96167 -3.11312 -0.97684 1.08398 0.99880 3.09220 -1.13875 3.08930 -1.10048 0.95175 -1.15618 0.93722 2.98946 -3.13373 0.00713 0.00456 -3.13776 -0.00512 -3.14127 3.12045 -0.01569 0.00522 -3.14097 -3.13566 0.00134 -0.00502 3.14122 3.13108 -0.00587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000021 0.007004 0.001699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.347337e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 21 21 21 15 21 4 11 12 13 14 17 5 6 10 7 22 23 8 24 25 9 26 27 9 28 29 30 31 15 16 13 32 33 14 34 35 36 37 38 39 18 19 40 41 42 43 20 44 20 45 46 47 48 49 1.4061 1.4627 1.5163 1.4803 1.4767 1.4818 1.4805 1.4738 1.5633 1.5723 1.5568 1.5458 1.1079 1.1003 1.5516 1.1064 1.1095 1.5452 1.1075 1.108 1.5455 1.1068 1.1084 1.1075 1.1101 1.4371 1.4162 1.5379 1.1183 1.1043 1.542 1.1014 1.1205 1.1209 1.1071 1.1073 1.1214 1.4174 1.4144 1.0932 1.1208 1.1054 1.1052 1.4117 1.0938 1.4072 1.0951 1.0958 1.1073 1.108 1.1004 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 4 4 11 13 13 14 2 2 2 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 4 4 15 2 2 2 13 13 32 2 2 2 14 14 34 3 3 3 11 11 36 3 3 3 12 12 38 1 1 10 10 10 19 3 3 3 41 41 42 15 15 20 16 16 20 18 18 19 1 1 1 47 47 48 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 11 12 12 14 17 17 5 6 10 6 10 10 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 15 16 16 13 32 33 32 33 33 14 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 10 18 18 19 40 40 41 42 43 42 43 43 20 44 44 20 45 45 19 46 46 47 48 49 48 49 49 118.3895 115.1407 119.5767 110.4253 110.1791 112.6013 112.4606 110.8665 110.7643 105.062 105.9441 111.0078 113.2986 112.4559 108.3781 109.6836 107.0315 111.0613 108.0661 115.3325 111.0767 105.8966 109.647 108.5519 105.8107 110.3711 109.1996 110.1968 110.2669 109.8715 106.8706 112.2855 110.121 109.0833 108.4009 110.176 106.6157 110.3646 110.8591 108.8905 110.0721 109.6368 106.9434 122.031 121.6283 116.1649 110.2776 112.2674 109.2293 107.7774 109.0132 108.2006 109.8158 110.0523 112.7675 107.5768 108.2177 108.2539 110.1512 111.538 108.6621 108.5761 109.6259 108.2532 111.1824 108.6521 111.3522 109.3192 108.0508 108.2226 117.6739 121.207 121.1188 123.2457 118.8127 117.9355 113.3665 109.734 109.6826 107.9377 107.9316 108.0324 120.6587 120.3037 119.0375 119.3093 120.0019 120.6881 119.4972 119.7216 120.7807 111.3593 111.8228 104.8628 109.5439 109.6397 109.5011 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 21 21 15 15 15 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 2 2 5 5 6 6 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 4 4 16 16 4 4 15 15 2 2 2 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 1 1 10 10 10 10 40 40 15 15 44 44 16 16 45 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 15 15 21 21 21 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 18 47 48 49 5 6 10 5 6 10 13 32 33 13 32 33 14 34 35 14 34 35 11 36 37 11 36 37 12 38 39 12 38 39 41 42 43 41 42 43 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 15 16 15 16 15 16 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 1 18 1 18 19 40 19 40 3 36 37 3 36 37 3 36 37 3 38 39 3 38 39 3 38 39 20 44 20 44 20 45 20 45 19 46 19 46 18 46 18 -173.9036 5.9109 58.0391 -64.885 176.5399 -170.5779 -53.2597 69.4294 -35.3744 81.9438 -155.3671 -161.9397 77.8613 -42.1574 58.896 -61.303 178.6783 165.1099 46.8659 -74.1186 -57.7834 -176.0274 62.988 57.3674 -63.2724 177.4714 -176.1996 63.1607 -56.0955 -57.1323 -177.4821 63.4184 176.3557 56.0059 -63.0936 -62.8167 176.4252 57.8967 62.3823 -58.3758 -176.9042 177.9418 59.8246 -57.9445 57.7105 -60.4067 -178.1758 -65.6802 176.2026 58.4335 -172.9526 61.5187 -52.8977 -52.6548 -178.1835 67.4001 69.281 -56.2477 -170.6641 65.1411 -109.8536 -54.7577 130.2475 -173.8198 11.1854 -62.591 176.0383 58.9387 56.3175 -65.0532 177.8473 174.0616 52.6909 -64.4087 51.7295 -69.1656 174.1553 177.9914 57.0963 -59.5827 -66.8597 172.2453 55.5662 56.8725 179.0945 -63.5177 177.6073 -60.1707 57.2171 -64.8498 57.3721 174.7599 -51.4482 -174.132 68.4933 70.4321 -52.2517 -169.6264 -173.2531 64.063 -53.3117 3.7961 -176.0185 179.0484 -0.7663 176.0824 -2.9962 0.8094 -178.2691 -58.4433 63.9599 -177.9635 64.4232 -173.1736 -55.0969 -178.3562 -55.953 62.1237 57.2082 177.163 -65.2708 176.9737 -63.0716 54.4947 -66.2721 53.6826 171.2488 -179.5689 0.3697 0.2391 -179.8222 -0.3061 -179.9937 178.78 -0.9076 0.2999 -179.9709 -179.6395 0.0897 -0.2719 180.0018 179.4135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.051313 0.000000 5.169857 2.898627 0.000000 2.917981 1.516263 4.396045 0.000000 2.911120 2.536073 5.230725 1.563322 0.000000 4.466146 2.541993 5.000975 1.572338 2.503335 0.000000 3.798211 3.917949 6.710673 2.584467 1.545767 2.950381 0.000000 5.176764 3.951844 6.539173 2.639575 2.962170 1.551587 2.537360 0.000000 5.104583 4.435180 7.115785 3.073368 2.537712 2.571879 1.545214 1.545461 0.000000 2.432933 2.439147 5.118880 1.556782 2.571482 2.613835 3.130023 3.275056 3.822405 0.000000 4.087687 1.480264 2.476064 2.529294 3.884908 2.983974 5.103456 4.489732 5.362442 3.023396 0.000000 3.845743 1.476746 2.493830 2.586553 2.928329 3.337111 4.424737 4.695584 4.901518 3.800057 2.428521 0.000000 4.598001 2.476736 1.481780 3.846058 5.004739 4.490612 6.370169 6.008503 6.784384 4.191715 1.537894 2.885736 0.000000 4.394711 2.470272 1.480479 3.884787 4.307741 4.729447 5.845161 6.163247 6.427551 4.787602 2.865938 1.541953 2.429193 0.000000 1.406081 3.080361 5.443075 2.619518 3.138985 3.964432 3.747299 4.574338 4.821777 1.437071 3.776570 4.288725 4.538738 4.982205 0.000000 3.701431 3.471606 5.913220 2.596469 3.746615 2.942320 3.938460 3.312257 4.241086 1.416228 3.544382 4.903183 4.777101 5.861006 2.421932 0.000000 6.152238 4.289705 1.473838 5.803349 6.578607 6.469066 8.088168 8.008637 8.566170 6.393019 3.808168 3.820309 2.458961 2.455863 6.524033 7.167984 0.000000 2.459957 4.350276 6.448615 3.921895 4.493843 5.095255 4.861463 5.552450 5.887802 2.485890 4.758080 5.617771 5.369422 6.154746 1.417411 2.794747 7.391068 0.000000 4.233393 4.644845 6.857278 3.915780 4.946615 4.351160 5.017863 4.570574 5.425723 2.490503 4.583240 6.107564 5.580402 6.894026 2.827410 1.414410 7.972666 2.435092 0.000000 3.748974 5.002536 7.096190 4.434888 5.248129 5.256451 5.407053 5.555851 6.148512 2.880031 5.106887 6.408800 5.845801 7.021082 2.458198 2.435078 8.074999 1.411726 1.407244 0.000000 1.462687 4.313293 5.926416 4.372484 4.257967 5.925540 5.050581 6.610800 6.452760 3.768217 5.227592 4.937178 5.410063 5.142555 2.464193 4.883526 6.642472 2.839841 5.101546 4.250138 0.000000 3.772587 2.762429 5.080069 2.182552 1.107887 2.705186 2.149420 3.242645 2.705119 3.517274 4.097451 2.608930 5.144405 4.059072 4.150594 4.635381 6.423072 5.539109 5.918199 6.294825 5.044288 0.000000 2.151810 2.764652 5.249144 2.193936 1.100286 3.476659 2.196005 4.000406 3.501024 2.796287 4.200308 3.066003 5.064113 4.177884 2.823884 4.141989 6.463588 4.158252 5.156830 5.160798 3.335701 1.787204 0.000000 4.967179 2.822893 4.909107 2.224281 3.490791 1.106356 3.961567 2.187641 3.522374 2.856055 2.680392 3.780067 4.198341 4.968408 4.258918 2.762346 6.331902 5.213088 4.084556 5.149521 6.385766 3.736754 4.362327 0.000000 5.009604 2.673927 4.722497 2.158464 2.735248 1.109526 3.363646 2.175758 2.858774 3.521963 3.158658 2.958903 4.531570 4.387470 4.760143 4.011027 6.186424 5.996151 5.423073 6.276461 6.445095 2.468614 3.720904 1.767478 0.000000 4.240022 4.709225 7.374563 3.533010 2.177622 3.968049 1.107533 3.503015 2.190876 4.088293 6.009237 4.980350 7.177319 6.346371 4.456988 4.974590 8.698517 5.534683 5.967042 6.207186 5.303483 2.504876 2.482185 5.018460 4.209272 0.000000 3.551934 4.238109 7.118547 2.827778 2.190834 3.330822 1.108025 2.819873 2.186174 2.774094 5.306164 5.022989 6.570656 6.350976 3.237884 3.404550 8.468712 4.121355 4.263019 4.567333 4.723810 3.078992 2.571554 4.164292 4.019593 1.779502 0.000000 5.143701 4.364944 7.040782 2.972478 3.449803 2.194081 2.846013 1.106816 2.166426 3.045866 4.786769 5.354347 6.302385 6.745245 4.298683 2.711922 8.482344 5.038327 3.778185 4.830611 6.515866 4.004295 4.345878 2.509807 3.094456 3.846163 2.681620 0.000000 6.249144 4.714755 7.048912 3.573513 3.934471 2.181880 3.500442 1.108428 2.190600 4.276037 5.057947 5.332088 6.575844 6.786211 5.627316 4.133038 8.514803 6.567530 5.341627 6.451964 7.693582 4.004102 5.010401 2.510652 2.469184 4.349521 3.850718 1.776310 0.000000 5.870971 5.492115 8.209136 4.072083 3.508329 3.526225 2.198367 2.188545 1.107461 4.579129 6.376178 6.004094 7.823761 7.525989 5.509060 4.803139 9.661151 6.419019 5.826527 6.560659 7.147953 3.731272 4.361657 4.353600 3.874199 2.545189 2.521632 2.454119 2.558109 0.000000 5.637464 4.617797 7.048971 3.491367 2.795078 2.887630 2.175035 2.184929 1.110115 4.559608 5.584280 4.754829 6.939287 6.289990 5.551509 5.107476 8.482651 6.734838 6.376210 7.093870 6.978718 2.498317 3.768665 3.881370 2.731037 2.497412 3.094028 3.082172 2.483866 1.781963 0.000000 5.057855 2.167107 2.738837 2.975068 4.291330 2.849113 5.406634 4.354639 5.358622 3.731757 1.118309 2.732074 2.160078 3.285372 4.710069 4.057464 4.079701 5.711618 5.190480 5.922674 6.271338 4.299009 4.816413 2.370049 2.775561 6.331341 5.733542 4.789059 4.689275 6.364190 5.447859 0.000000 4.044027 2.118372 3.424608 2.653345 4.166338 3.071067 5.172319 4.401971 5.428097 2.584178 1.104330 3.384403 2.165931 3.860120 3.376374 2.745272 4.614733 4.117523 3.626512 4.230576 5.163828 4.615492 4.486548 2.554771 3.581135 6.161982 5.153989 4.442487 5.004318 6.341913 5.848943 1.800455 0.000000 3.603941 2.123492 3.421792 2.778187 2.496885 3.688533 3.981282 4.806084 4.658394 4.003402 3.388200 1.101395 3.861804 2.148583 4.314640 5.262012 4.598186 5.697562 6.453377 6.635287 4.625119 2.042091 2.433485 4.376602 3.315804 4.320985 4.670197 5.493879 5.523539 5.724399 4.446922 3.756898 4.221285 0.000000 4.850799 2.171871 2.783407 3.021571 3.380715 3.230214 4.715241 4.566337 4.851848 4.417205 2.753194 1.120504 3.335652 2.171047 5.151760 5.347336 4.117733 6.485261 6.646964 7.137615 6.016551 2.797496 3.793947 3.623282 2.523557 5.284586 5.442770 5.376962 4.988421 5.950951 4.520113 2.581528 3.762934 1.800478 0.000000 4.039197 2.749560 2.161421 4.037006 5.104421 4.983255 6.462626 6.421891 7.097373 4.060512 2.172549 3.313955 1.120942 2.737533 4.052891 4.724104 2.776270 4.727363 5.324841 5.326981 4.620352 5.410942 4.949261 4.776055 5.182628 7.223158 6.530782 6.591741 7.123334 8.105152 7.359178 3.084091 2.461874 4.091440 4.036423 0.000000 5.556250 3.432067 2.114511 4.675651 5.958904 5.089691 7.249502 6.587338 7.530425 4.906313 2.175883 3.878477 1.107084 3.383860 5.327148 5.227935 2.670417 5.993051 5.911322 6.267417 6.331200 6.100927 6.096543 4.578414 5.146904 8.118100 7.406000 6.824083 7.040882 8.540431 7.703179 2.453249 2.511982 4.905627 4.137614 1.805418 0.000000 5.263410 3.424188 2.113446 4.730931 4.925567 5.451870 6.437566 6.830720 6.966975 5.774494 3.856342 2.175683 3.384304 1.107343 5.974541 6.878515 2.665890 7.183267 7.958708 8.092328 5.932206 4.462346 4.793169 5.761670 4.926023 6.813955 7.066102 7.522156 7.378853 8.063455 6.667474 4.079202 4.899353 2.494448 2.451251 3.751012 4.209664 0.000000 3.795227 2.745903 2.158328 4.079193 4.385282 5.214464 5.919114 6.578367 6.741119 4.708188 3.302349 2.169518 2.735859 1.121418 4.572708 5.876082 2.769498 5.650845 6.759817 6.661738 4.287282 4.330969 3.983913 5.504140 5.052832 6.352315 6.300741 7.042884 7.332041 7.805411 6.718075 3.999164 4.105593 2.424123 3.086957 2.565653 3.748456 1.805666 0.000000 4.590864 3.704388 6.055683 2.784477 4.015712 2.505838 4.107143 2.763573 3.999770 2.166327 3.589754 5.052645 4.969357 6.112200 3.419129 1.093162 7.373315 3.887481 2.155054 3.413001 5.864924 4.736521 4.648277 2.074212 3.570986 5.201134 3.737462 2.165283 3.365905 4.531877 4.809964 3.796559 2.840136 5.506189 5.270043 5.149208 5.303694 7.076522 6.318681 0.000000 5.876956 4.575742 2.176880 6.069385 6.779499 6.954878 8.296129 8.465135 8.951237 6.462012 4.229455 4.233868 2.798816 2.792057 6.345808 7.294562 1.120832 7.091949 7.961327 7.869117 6.130500 6.744947 6.492718 6.865953 6.793988 8.862459 8.584239 8.852705 9.081178 10.030624 8.950108 4.743155 4.901064 4.867570 4.770700 2.649245 3.103793 3.093493 2.637109 7.654569 0.000000 6.798746 4.892096 2.119950 6.386683 6.984052 6.994772 8.508684 8.510968 8.956118 7.152037 4.592235 4.107218 3.410960 2.698636 7.305838 8.009929 1.105363 8.265713 8.901048 9.018186 7.276031 6.668292 6.867215 6.952586 6.557451 9.028229 9.001787 9.091964 8.969773 10.062725 8.742756 4.729137 5.506476 4.760003 4.255983 3.791430 3.667557 2.431405 3.123051 8.175518 1.800341 0.000000 6.892937 4.893141 2.119211 6.368395 7.317035 6.878553 8.780872 8.429823 9.148176 6.868919 4.095880 4.609172 2.697438 3.408035 7.086273 7.459475 1.105245 7.848055 8.192861 8.374503 7.412248 7.198310 7.290898 6.569183 6.630720 9.474324 9.115646 8.855071 8.855256 10.228909 9.098192 4.226562 4.774080 5.497953 4.779840 3.122735 2.432023 3.665479 3.782683 7.583215 1.800176 1.788787 0.000000 2.710202 5.089305 6.961029 4.801173 5.188007 6.084521 5.579156 6.549358 6.745928 3.476206 5.554306 6.229486 5.953610 6.600182 2.184037 3.888523 7.757318 1.093797 3.421022 2.165262 2.484665 6.213172 4.653709 6.252818 6.930202 6.104602 4.837245 6.059770 7.590807 7.253719 7.564866 6.573895 4.989321 6.216831 7.185909 5.159343 6.597382 7.588823 5.934168 4.981162 7.309504 8.616381 8.257300 0.000000 5.328238 5.515509 7.606944 4.774910 5.858896 4.930999 5.805825 5.002611 6.000112 3.470988 5.268971 6.982383 6.274322 7.774830 3.922360 2.179182 8.706198 3.434117 1.095108 2.180052 6.172275 6.787777 6.167155 4.499633 6.010055 6.777019 5.040547 4.102683 5.606216 6.286589 6.970876 5.734287 4.243045 7.396699 7.422696 6.096191 6.450800 8.839963 7.711439 2.474224 8.745181 9.659818 8.817861 4.332765 0.000000 4.631322 6.052627 7.993494 5.530546 6.311689 6.319356 6.400776 6.552020 7.141334 3.975820 6.074756 7.452703 6.697370 7.978398 3.447270 3.436238 8.877161 2.174354 2.181641 1.095838 4.878909 7.370594 6.172461 6.157477 7.352047 7.151677 5.496165 5.752047 7.411488 7.470996 8.119572 6.893748 5.153019 7.680931 8.201252 6.102956 7.032175 9.057031 7.558663 4.324706 8.597378 9.855950 9.122741 2.485941 2.526952 0.000000 2.131997 4.540251 5.756052 4.829686 5.016780 6.357786 5.907012 7.179913 7.219432 4.089922 5.176948 5.241993 5.120445 5.198358 2.768926 5.047975 6.305145 2.823560 5.096769 4.141740 1.107317 5.789215 4.187637 6.650231 6.902874 6.275996 5.545735 7.034084 8.233639 7.951853 7.765942 6.278414 5.032198 5.126077 6.338619 4.179614 5.931599 6.047809 4.280929 6.052603 5.678029 7.031552 6.983401 2.322083 6.117168 4.646547 0.000000 2.138203 5.175305 6.995930 4.969724 4.721089 6.460404 5.203390 6.922790 6.657519 4.188735 6.107963 5.872547 6.413393 6.203177 2.824072 5.162264 7.742520 2.843300 5.191403 4.193526 1.107963 5.595958 3.816614 6.955733 7.071151 5.355118 4.704402 6.705717 8.027850 7.206110 7.278873 7.130784 5.929326 5.490563 6.915276 5.629022 7.303611 6.981761 5.376401 6.188479 7.225829 8.382681 8.493173 2.259366 6.219581 4.675698 1.809579 0.000000 2.043552 4.531856 5.877833 4.747289 4.390724 6.311680 5.297593 7.047812 6.736356 4.472077 5.576939 4.823898 5.634283 4.902316 3.333591 5.717605 6.500529 3.912647 6.089932 5.321262 1.100422 4.986410 3.349440 6.870169 6.665385 5.386703 5.165517 7.102916 8.111892 7.475196 7.111099 6.577432 5.717104 4.346369 5.912974 4.889524 6.626381 5.526540 3.971484 6.627322 5.957847 6.990129 7.379893 3.578649 7.174822 5.977578 1.804487 1.803477 0.000000 0.3791750 0.2499490 0.2058922 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= 261 261 261 261 261 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15270 LenP2D= 48416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.70D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 261 261 261 261 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -885.789261043120 -885.907969209602 -0.118708166481 -886.161922454345 -0.253953244744 -886.161452723970 0.000469730375 -886.173905892332 -0.012453168362 -886.174572966316 -0.000667073984 -886.174609868024 -0.000036901708 -886.174616597894 -0.000006729870 -886.174591117243 0.000025480651 -886.174592063726 -0.000000946484 -886.174591931780 0.000000131946 -886.174592730783 -0.000000799003 -886.174592760299 -0.000000029516 -886.174592761075 -0.000000000775 -886.174592761290 -0.000000000216 -886.174592761262 0.000000000028 -886.174592761 16 8.820630438601e+02 -5.749772084473e+03 2.137443662634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.79777409e-01 -6.61737866e-01 -4.80292991e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003946993 -0.004516077 -0.006263221 -0.010118209 0.004094745 0.007607655 -0.000672297 -0.013777546 -0.011862097 -0.006810155 0.000327501 -0.006079850 -0.003205378 -0.003536304 -0.012177552 -0.002239704 -0.002663437 0.003445111 0.002949455 0.001680959 -0.005273003 0.004394610 0.005185372 0.005828535 0.005977277 0.004369210 -0.000897066 0.001330505 0.003550555 -0.000824862 0.002416078 -0.008985262 -0.007441169 0.002673813 -0.006859468 -0.009496093 -0.002221503 0.010702537 0.008426051 -0.001585171 0.008623801 0.010358581 -0.003102372 0.007578533 0.002425027 0.001667927 0.004792403 0.008959462 0.000729082 0.013555909 0.011503248 0.000525149 -0.002994614 -0.002019225 0.001794558 0.002307587 0.009091368 0.007483546 -0.007679400 0.002841878 -0.008770950 0.008872955 -0.004787455 0.004846675 0.004553936 0.003294014 -0.000168832 0.005872506 0.007716495 -0.001517175 0.000876614 0.000989725 0.001127843 -0.000768320 -0.002118047 -0.000147725 0.000611884 -0.001730964 0.000352363 0.000125954 0.000932189 -0.000133453 0.000424481 -0.001280840 -0.000324477 0.001481688 0.001147720 0.001712336 0.001121657 0.000539310 -0.002750094 0.000100649 -0.000933606 -0.002866141 0.002009836 0.001405451 -0.003547425 0.003012294 -0.002176640 -0.004348149 -0.004404218 0.005408992 -0.002502587 -0.000804723 0.002319968 0.000307057 -0.000738341 -0.004632392 -0.000278179 0.001202766 -0.001170652 0.000585256 -0.000769615 0.001404715 0.002143080 -0.003910059 -0.000738550 0.000426252 -0.000248812 -0.000307142 0.003649443 -0.007033209 -0.007764166 -0.001789712 0.001457345 -0.001802654 0.000053988 -0.001937883 0.002104831 0.001186729 -0.004411608 -0.004321503 0.002366675 0.000122482 0.005641534 0.003267477 -0.003262298 0.001316789 -0.000324768 -0.008854513 0.001107922 0.007796458 -0.004265808 -0.004310051 0.001607814 -0.006194643 -0.005407772 0.013777546 0.004846933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.185094778504 -886.185133188936 -0.000038410432 -886.185133003825 0.000000185111 -886.185133456000 -0.000000452175 -886.185133463769 -0.000000007768 -886.185133471099 -0.000000007331 -886.185133471431 -0.000000000332 -886.185133471370 0.000000000061 -886.185133471362 0.000000000008 -886.185133471 9 8.815384117747e+02 -5.727751464744e+03 2.126729976310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784035 -13.975407 -13.968270 -9.957511 -9.947478 -9.932082 -9.904573 -9.903416 -9.901926 -9.901840 -9.900924 -9.900580 -9.898539 -9.898286 -9.894980 -9.893111 -9.880737 -9.879900 -9.879021 -9.876793 -9.871512 -0.960681 -0.842039 -0.807800 -0.766368 -0.733887 -0.687994 -0.675940 -0.672007 -0.654864 -0.652858 -0.626981 -0.619727 -0.569445 -0.562507 -0.546632 -0.532258 -0.523955 -0.513912 -0.488779 -0.474227 -0.457740 -0.441863 -0.420821 -0.420240 -0.408472 -0.402886 -0.399033 -0.398012 -0.394848 -0.391789 -0.380148 -0.375613 -0.366398 -0.365707 -0.360954 -0.345186 -0.338340 -0.331947 -0.326880 -0.324338 -0.319765 -0.314145 -0.307420 -0.300087 -0.298524 -0.290652 -0.288222 -0.281358 -0.275835 -0.273652 -0.267089 -0.259649 -0.251650 -0.242205 -0.216017 -0.185225 -0.151233 -0.139790 -0.032045 -0.020415 0.045531 0.076434 0.085417 0.092391 0.097108 0.099969 0.107208 0.108806 0.111893 0.116432 0.119170 0.126146 0.128170 0.135989 0.136265 0.146341 0.146825 0.149684 0.158220 0.161143 0.163121 0.165233 0.171216 0.173852 0.174935 0.179550 0.182865 0.184020 0.191473 0.192611 0.193995 0.196660 0.201723 0.202548 0.206412 0.211671 0.217372 0.220420 0.225127 0.225614 0.232241 0.241466 0.247430 0.249414 0.254776 0.257152 0.259896 0.261806 0.271674 0.280253 0.284968 0.294613 0.301185 0.308216 0.311469 0.315344 0.320923 0.331666 0.334663 0.337215 0.346608 0.354018 0.357743 0.363688 0.371617 0.373245 0.377895 0.388971 0.390029 0.391933 0.403867 0.405844 0.412514 0.414064 0.421283 0.424930 0.430461 0.437761 0.450514 0.452212 0.461141 0.467756 0.480205 0.493285 0.502397 0.512374 0.514003 0.518007 0.524176 0.535570 0.552817 0.572126 0.579334 0.589777 0.602556 0.613440 0.621004 0.626946 0.642014 0.658840 0.659775 0.695309 0.713199 0.724433 0.753265 0.777859 0.797430 0.809897 0.814202 0.839305 0.854089 0.859730 0.865780 0.899595 0.904246 0.924166 0.929742 0.936945 0.953113 0.958090 0.967101 0.975690 0.983164 1.000876 1.017560 1.027632 1.032847 1.038029 1.049368 1.054454 1.056455 1.071393 1.083126 1.104674 1.113121 1.126999 1.135357 1.147014 1.154122 1.161547 1.170349 1.176269 1.184045 1.192658 1.199331 1.223773 1.235778 1.238485 1.254046 1.273932 1.298994 1.308374 1.316017 1.342564 1.371598 1.405356 1.412673 1.460641 1.505228 1.537267 1.555649 1.558336 1.674936 1.817234 22.347951 22.509813 22.521677 22.543932 22.571721 22.595574 22.599795 22.605277 22.633726 22.648545 22.672372 22.685741 22.698452 22.702805 22.720720 22.730323 22.740015 22.803670 31.544309 31.614150 41.579519 29.116061 22.049524 22.048380 15.955729 15.958253 15.960645 15.954146 15.957694 15.957552 15.957336 15.955534 15.957655 15.956982 15.953952 15.953930 15.955266 15.957891 15.956540 15.958365 15.957787 15.955982 2.530687 1.648826 1.740173 1.555085 1.375667 1.536275 1.505875 1.576494 1.448608 1.510430 1.622055 1.552761 1.465136 1.438680 1.489605 1.497673 1.488378 1.432762 1.219323 1.343452 1.383675 1.096166 1.286282 1.284607 1.152189 1.154386 1.093372 1.195945 1.107309 1.139193 1.258166 1.124402 1.246102 1.145808 1.191569 1.226990 1.173791 1.230286 1.245665 1.178453 1.161180 1.158101 1.255277 1.394186 1.456498 1.179142 1.310949 1.533675 1.370893 1.421595 1.498264 1.442541 1.515013 1.460944 1.202745 1.682541 1.658284 1.739881 1.453536 1.576142 1.872516 1.270296 1.115579 1.303359 1.253257 1.261943 1.327259 1.240644 1.181546 1.182271 1.391147 1.228094 1.222321 1.055798 1.128164 1.286176 1.188216 1.162759 1.269623 1.236081 1.191751 1.288004 1.515363 1.501347 1.616556 1.242741 1.325609 1.479037 1.345730 1.271746 1.302918 1.417949 1.463106 1.355553 1.540825 1.334992 1.323894 1.265718 1.266828 1.203637 1.359619 1.480713 1.423331 1.384678 1.398498 1.289626 1.358704 1.353559 1.475905 1.342904 1.824046 1.544085 1.520679 1.809446 1.616017 1.618324 1.723705 1.472815 1.587417 1.597267 1.974648 1.761839 1.818849 1.836313 2.011824 1.794135 1.653648 1.967583 1.899032 1.518715 1.816143 2.300961 1.745131 2.098532 1.736643 1.922714 1.872687 2.030731 2.314803 2.639590 2.365474 2.343226 2.179473 2.109175 2.126907 2.018530 2.086524 2.153668 2.097881 2.003236 2.164594 1.958704 2.101858 2.100175 2.119585 2.392175 2.017668 2.958857 2.150977 1.842793 2.192265 2.180361 2.777356 2.287012 1.858716 2.028656 2.378026 2.519417 2.425226 2.479194 2.852031 2.784130 2.601872 2.973374 2.723040 2.869813 2.504443 2.830835 2.936238 2.881324 2.894149 2.852241 2.947355 2.902317 2.981411 2.918442 2.841398 2.889339 2.692620 2.612339 2.864886 2.706383 2.790082 2.806601 2.745395 2.823586 2.711012 2.722878 2.675074 2.650031 2.687015 2.633425 2.674085 2.773367 2.778336 2.840755 2.829999 2.694814 2.776705 2.943070 2.953389 2.861126 2.805494 2.962711 2.895660 3.054596 2.937559 3.232052 3.030055 2.958462 3.413467 3.489067 4.245530 5.456030 57.408176 57.404781 57.392168 57.411007 57.407842 57.406089 57.405791 57.409412 57.412135 57.388096 57.392420 57.395182 57.366797 57.392468 57.396538 57.402912 57.394346 57.384329 80.073269 80.069891 105.841243 8.815384117747D+02 PT6453.300S 2017-11-20T18:06:30.000+01:00 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276937 -0.148196 -0.069167 0.373261 -0.541007 -0.547992 -0.395644 -0.405857 -0.394312 0.275895 -0.364177 -0.355042 -0.400987 -0.405759 0.205896 -0.363822 -0.626009 -0.400665 -0.310770 -0.242574 -0.544163 0.179837 0.288153 0.201532 0.227037 0.183767 0.212877 0.222396 0.186722 0.196630 0.187527 0.186149 0.227122 0.192010 0.187513 0.190799 0.200568 0.198618 0.192739 0.247593 0.194740 0.223312 0.223474 0.242533 0.230262 0.226188 0.226665 0.219356 0.241906 0.00000 -9.93208 -9.90457 -9.90342 -9.90193 -9.90184 -9.90092 -9.90058 -9.89854 -9.89829 -9.89498 -9.89311 -9.88074 -9.87990 -9.87902 -9.87679 -9.87151 -0.96068 -0.84204 -0.80780 -0.76637 -0.73389 -0.68799 -0.67594 -0.67201 -0.65486 -0.65286 -0.62698 -0.61973 -0.56945 -0.56251 -0.54663 -0.53226 -0.52395 -0.51391 -0.48878 -0.47423 -0.45774 -0.44186 -0.42082 -0.42024 -0.40847 -0.40289 -0.39903 -0.39801 -0.39485 -0.39179 -0.38015 -0.37561 -0.36640 -0.36571 -0.36095 -0.34519 -0.33834 -0.33195 -0.32688 -0.32434 -0.31977 -0.31414 -0.30742 -0.30009 -0.29852 -0.29065 -0.28822 -0.28136 -0.27584 -0.27365 -0.26709 -0.25965 -0.25165 -0.24220 -0.21602 -0.18523 -0.15123 -0.13979 -0.03205 -0.02041 0.04553 0.07643 0.08542 0.09239 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0.51379 0.27018 0.51515 0.29855 0.51323 0.27207 0.51592 0.26932 0.51459 0.29843 0.51544 0.28521 0.51398 0.30127 0.51192 0.29894 0.51609 0.25593 0.51871 0.26309 0.51093 0.31105 0.50885 0.30736 0.51565 0.28449 0.51572 0.28522 0.50861 0.31031 0.52025 0.23176 0.50879 0.30784 0.51333 0.26646 0.51331 0.26587 0.51676 0.24863 0.51671 0.25835 0.51645 0.26061 0.51127 0.26529 0.51215 0.27170 0.51345 0.24563 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277188 -0.155175 -0.057215 0.342771 -0.546631 -0.524718 -0.393359 -0.406669 -0.396433 0.300354 -0.358875 -0.371452 -0.398126 -0.389400 0.213548 -0.384186 -0.614933 -0.385077 -0.294919 -0.247163 -0.543829 0.186600 0.274563 0.212112 0.216028 0.186307 0.214691 0.214759 0.186979 0.199353 0.184754 0.189141 0.227984 0.218202 0.178025 0.183792 0.199866 0.199059 0.181080 0.247992 0.183366 0.220215 0.220816 0.234609 0.224941 0.222938 0.223436 0.216152 0.240920 0.00000 1.81934767e-01 -6.02052837e-01 -4.49115111e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4624 -1.5303 -1.1415 1.9643 -129.5187 -119.9382 -120.8282 -1.3430 2.9533 4.5015 -6.0903 3.4902 2.6001 -1.3430 2.9533 4.5015 21.6497 -40.6562 -6.4860 22.0586 -32.8691 -4.5914 17.9314 -21.3711 -16.9542 9.8320 -4390.5120 -2655.4616 -1322.8995 -171.9626 80.7089 -267.6121 50.0978 12.5842 37.9356 -1128.2051 -924.9977 -644.1347 -40.5533 -13.4783 -80.7220 0 -886.1851335 3.545E-9 2.262E-5 -4.5279858,2.5948412,1.9331445,-0.9984997,2.195677,3.3467853 C01 [X(C18H28N2O1)] 0.1819348 -0.6020528 -0.4491151 @ 0.000048033 0.000027643 -0.000013842 0.000057193 0.000043944 0.000023713 -0.000000046 0.000012655 0.000055510 -0.000019609 -0.000049419 0.000022724 -0.000036624 -0.000048052 -0.000018197 -0.000049305 -0.000018586 0.000001467 0.000032698 0.000015883 -0.000005203 0.000017033 0.000025452 0.000056923 -0.000027778 0.000002219 -0.000026487 -0.000016525 -0.000015293 -0.000075752 0.000003346 0.000002613 -0.000075826 0.000002574 -0.000031984 0.000018210 -0.000031112 0.000003541 -0.000018806 0.000003486 -0.000019566 -0.000075526 -0.000019338 -0.000000205 0.000036514 0.000049779 -0.000011996 0.000036735 0.000000452 0.000001481 0.000004903 0.000001332 0.000005179 0.000010834 -0.000009649 0.000027807 -0.000009036 -0.000009270 -0.000002698 -0.000018326 -0.000001894 -0.000015869 0.000053423 0.000027492 0.000029022 -0.000001507 -0.000011314 -0.000003952 0.000028403 -0.000018928 -0.000009573 -0.000032379 0.000001127 0.000031545 0.000001248 -0.000001575 0.000006539 0.000007991 -0.000003358 0.000011418 0.000006811 -0.000002883 0.000016111 -0.000012884 -0.000010771 0.000000377 -0.000010799 -0.000003094 -0.000000574 -0.000004626 -0.000004328 -0.000004725 0.000010310 -0.000003067 0.000016277 0.000014735 -0.000003326 0.000004592 0.000023051 -0.000012219 -0.000010382 0.000018177 -0.000015395 0.000010455 0.000012044 0.000019701 -0.000016287 -0.000004686 -0.000006485 -0.000005479 -0.000005262 -0.000002440 -0.000009057 0.000012920 -0.000002876 -0.000002574 0.000009520 -0.000000813 -0.000019080 -0.000012427 -0.000000099 -0.000014713 -0.000002384 0.000018111 -0.000012888 -0.000004351 0.000012654 -0.000006684 -0.000005542 -0.000000089 0.000007058 -0.000045267 -0.000011736 0.000004704 -0.000000279 0.000001271 0.000012191 -0.000013536 0.000023904 0.000003564 0.000001798 0.000012748 0.000000483 0.000010751 0.000003014 0.000006885 0.000014215 260.2053999999998 AuxInfo=1/0/N:17,21,9,19,20,7,8,16,18,5,6,13,14,11,12,10,15,4,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,16.3,17.3/rA:49ONNCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s4;s2;s2;s3s11;s3s12;s1s10;s10;s3;s15;s16;s18s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000210750 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:17,21,9,19,20,7,8,16,18,5,6,13,14,11,12,10,15,4,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,16.3,17.3/rA:49ONNCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s4;s2;s2;s3s11;s3s12;s1s10;s10;s3;s15;s16;s18s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31632.inp" -scrdir="/scratch/" chk=000210750-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 000210750 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000357 0.000098 0.082359 0.024711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.242382e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1833.2979721520 266 616 266 79 79 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:17,21,9,19,20,7,8,16,18,5,6,13,14,11,12,10,15,4,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,16.3,17.3/rA:49ONNCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s4;s2;s2;s3s11;s3s12;s1s10;s10;s3;s15;s16;s18s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051313 0.000000 5.169857 2.898627 0.000000 2.917981 1.516263 4.396045 0.000000 2.911120 2.536072 5.230725 1.563322 0.000000 4.466147 2.541993 5.000974 1.572339 2.503335 0.000000 3.798211 3.917949 6.710673 2.584467 1.545767 2.950382 0.000000 5.176764 3.951844 6.539173 2.639575 2.962169 1.551587 2.537360 0.000000 5.104582 4.435179 7.115784 3.073368 2.537711 2.571879 1.545213 1.545461 0.000000 2.432933 2.439147 5.118879 1.556782 2.571482 2.613835 3.130023 3.275055 3.822404 0.000000 4.087686 1.480264 2.476064 2.529294 3.884908 2.983973 5.103455 4.489732 5.362441 3.023396 0.000000 3.845743 1.476746 2.493830 2.586552 2.928328 3.337111 4.424736 4.695583 4.901517 3.800056 2.428520 0.000000 4.598001 2.476736 1.481780 3.846059 5.004739 4.490612 6.370169 6.008503 6.784384 4.191714 1.537895 2.885736 0.000000 4.394710 2.470271 1.480479 3.884786 4.307740 4.729447 5.845160 6.163247 6.427550 4.787601 2.865938 1.541954 2.429193 0.000000 1.406081 3.080362 5.443075 2.619518 3.138985 3.964433 3.747299 4.574338 4.821777 1.437071 3.776571 4.288725 4.538738 4.982204 0.000000 3.701431 3.471607 5.913220 2.596470 3.746615 2.942321 3.938461 3.312257 4.241086 1.416228 3.544382 4.903184 4.777101 5.861007 2.421932 0.000000 6.152238 4.289705 1.473838 5.803349 6.578607 6.469066 8.088168 8.008637 8.566170 6.393019 3.808168 3.820309 2.458961 2.455863 6.524033 7.167984 0.000000 2.459957 4.350276 6.448615 3.921895 4.493843 5.095256 4.861464 5.552450 5.887802 2.485890 4.758080 5.617771 5.369421 6.154745 1.417411 2.794747 7.391068 0.000000 4.233393 4.644846 6.857277 3.915780 4.946614 4.351160 5.017864 4.570574 5.425723 2.490503 4.583240 6.107563 5.580401 6.894026 2.827410 1.414409 7.972666 2.435092 0.000000 3.748974 5.002536 7.096190 4.434888 5.248129 5.256451 5.407053 5.555850 6.148511 2.880031 5.106887 6.408799 5.845801 7.021082 2.458197 2.435078 8.075000 1.411726 1.407244 0.000000 1.462687 4.313293 5.926416 4.372484 4.257967 5.925541 5.050581 6.610800 6.452760 3.768218 5.227592 4.937178 5.410063 5.142555 2.464193 4.883527 6.642473 2.839841 5.101546 4.250139 0.000000 3.772587 2.762428 5.080068 2.182551 1.107888 2.705186 2.149420 3.242645 2.705119 3.517274 4.097451 2.608929 5.144405 4.059071 4.150594 4.635381 6.423072 5.539109 5.918199 6.294825 5.044288 0.000000 2.151810 2.764652 5.249144 2.193936 1.100287 3.476659 2.196005 4.000406 3.501023 2.796288 4.200308 3.066002 5.064113 4.177884 2.823884 4.141989 6.463588 4.158252 5.156830 5.160798 3.335701 1.787204 0.000000 4.967179 2.822893 4.909107 2.224281 3.490790 1.106355 3.961567 2.187641 3.522373 2.856054 2.680392 3.780067 4.198342 4.968407 4.258918 2.762346 6.331902 5.213088 4.084555 5.149520 6.385766 3.736753 4.362327 0.000000 5.009604 2.673928 4.722497 2.158464 2.735248 1.109526 3.363646 2.175758 2.858773 3.521963 3.158659 2.958903 4.531571 4.387470 4.760143 4.011028 6.186424 5.996152 5.423073 6.276461 6.445095 2.468613 3.720904 1.767478 0.000000 4.240022 4.709225 7.374562 3.533009 2.177621 3.968049 1.107532 3.503014 2.190875 4.088293 6.009236 4.980349 7.177319 6.346370 4.456988 4.974590 8.698516 5.534683 5.967041 6.207185 5.303483 2.504876 2.482184 5.018459 4.209271 0.000000 3.551934 4.238108 7.118546 2.827778 2.190833 3.330823 1.108025 2.819872 2.186174 2.774094 5.306164 5.022988 6.570656 6.350975 3.237884 3.404550 8.468712 4.121356 4.263019 4.567333 4.723810 3.078992 2.571553 4.164291 4.019593 1.779501 0.000000 5.143701 4.364944 7.040781 2.972478 3.449802 2.194081 2.846013 1.106815 2.166426 3.045866 4.786769 5.354346 6.302385 6.745245 4.298682 2.711922 8.482344 5.038327 3.778185 4.830611 6.515865 4.004294 4.345878 2.509807 3.094456 3.846162 2.681620 0.000000 6.249144 4.714755 7.048912 3.573513 3.934470 2.181880 3.500442 1.108428 2.190600 4.276037 5.057946 5.332087 6.575845 6.786211 5.627316 4.133039 8.514803 6.567531 5.341627 6.451964 7.693582 4.004101 5.010401 2.510651 2.469184 4.349521 3.850718 1.776310 0.000000 5.870971 5.492115 8.209135 4.072083 3.508328 3.526226 2.198367 2.188544 1.107461 4.579129 6.376177 6.004093 7.823761 7.525988 5.509060 4.803139 9.661151 6.419019 5.826528 6.560659 7.147953 3.731271 4.361657 4.353599 3.874198 2.545189 2.521632 2.454119 2.558109 0.000000 5.637464 4.617797 7.048970 3.491366 2.795078 2.887630 2.175035 2.184928 1.110115 4.559608 5.584279 4.754828 6.939287 6.289990 5.551509 5.107476 8.482650 6.734838 6.376210 7.093870 6.978718 2.498317 3.768665 3.881369 2.731036 2.497412 3.094028 3.082171 2.483865 1.781963 0.000000 5.057854 2.167107 2.738837 2.975068 4.291329 2.849112 5.406634 4.354638 5.358622 3.731756 1.118309 2.732074 2.160079 3.285372 4.710069 4.057465 4.079701 5.711618 5.190479 5.922674 6.271338 4.299008 4.816413 2.370049 2.775561 6.331340 5.733541 4.789059 4.689275 6.364190 5.447858 0.000000 4.044027 2.118373 3.424608 2.653345 4.166338 3.071067 5.172319 4.401971 5.428096 2.584177 1.104331 3.384403 2.165931 3.860120 3.376375 2.745272 4.614733 4.117523 3.626512 4.230576 5.163829 4.615492 4.486548 2.554771 3.581135 6.161981 5.153989 4.442486 5.004318 6.341913 5.848943 1.800455 0.000000 3.603940 2.123492 3.421792 2.778187 2.496886 3.688534 3.981282 4.806084 4.658394 4.003402 3.388200 1.101396 3.861804 2.148583 4.314640 5.262012 4.598186 5.697562 6.453377 6.635287 4.625118 2.042091 2.433485 4.376602 3.315805 4.320985 4.670197 5.493879 5.523539 5.724398 4.446922 3.756898 4.221285 0.000000 4.850799 2.171871 2.783406 3.021571 3.380715 3.230215 4.715241 4.566337 4.851847 4.417205 2.753193 1.120503 3.335652 2.171046 5.151760 5.347337 4.117732 6.485261 6.646964 7.137614 6.016551 2.797496 3.793947 3.623282 2.523557 5.284586 5.442770 5.376962 4.988421 5.950951 4.520113 2.581527 3.762934 1.800478 0.000000 4.039196 2.749561 2.161422 4.037006 5.104421 4.983255 6.462626 6.421891 7.097372 4.060511 2.172550 3.313955 1.120943 2.737533 4.052890 4.724104 2.776270 4.727362 5.324840 5.326981 4.620351 5.410942 4.949260 4.776055 5.182629 7.223157 6.530781 6.591740 7.123335 8.105152 7.359177 3.084092 2.461875 4.091440 4.036423 0.000000 5.556250 3.432067 2.114511 4.675651 5.958904 5.089691 7.249502 6.587338 7.530425 4.906313 2.175883 3.878477 1.107084 3.383860 5.327149 5.227936 2.670416 5.993051 5.911322 6.267418 6.331200 6.100927 6.096543 4.578414 5.146904 8.118100 7.405999 6.824083 7.040882 8.540431 7.703178 2.453249 2.511983 4.905627 4.137613 1.805420 0.000000 5.263410 3.424188 2.113446 4.730932 4.925568 5.451871 6.437566 6.830721 6.966975 5.774494 3.856342 2.175683 3.384304 1.107343 5.974541 6.878516 2.665890 7.183267 7.958708 8.092328 5.932206 4.462346 4.793170 5.761670 4.926024 6.813955 7.066101 7.522156 7.378853 8.063455 6.667474 4.079202 4.899354 2.494449 2.451251 3.751012 4.209663 0.000000 3.795227 2.745903 2.158327 4.079193 4.385282 5.214464 5.919114 6.578367 6.741118 4.708188 3.302348 2.169518 2.735859 1.121418 4.572708 5.876083 2.769498 5.650845 6.759817 6.661738 4.287282 4.330969 3.983914 5.504139 5.052832 6.352315 6.300740 7.042883 7.332040 7.805411 6.718074 3.999163 4.105593 2.424122 3.086956 2.565653 3.748456 1.805666 0.000000 4.590864 3.704389 6.055683 2.784477 4.015711 2.505838 4.107144 2.763572 3.999770 2.166327 3.589754 5.052644 4.969357 6.112200 3.419129 1.093162 7.373315 3.887481 2.155054 3.413001 5.864924 4.736520 4.648277 2.074212 3.570986 5.201134 3.737462 2.165283 3.365905 4.531878 4.809963 3.796559 2.840136 5.506189 5.270043 5.149208 5.303694 7.076522 6.318681 0.000000 5.876956 4.575742 2.176881 6.069385 6.779499 6.954879 8.296129 8.465135 8.951237 6.462012 4.229456 4.233869 2.798816 2.792058 6.345808 7.294562 1.120833 7.091949 7.961327 7.869117 6.130500 6.744947 6.492718 6.865954 6.793989 8.862459 8.584239 8.852705 9.081178 10.030624 8.950108 4.743156 4.901065 4.867570 4.770700 2.649246 3.103794 3.093493 2.637109 7.654570 0.000000 6.798745 4.892096 2.119950 6.386682 6.984052 6.994771 8.508684 8.510968 8.956117 7.152036 4.592235 4.107219 3.410960 2.698636 7.305838 8.009930 1.105362 8.265713 8.901048 9.018186 7.276031 6.668291 6.867215 6.952586 6.557452 9.028228 9.001786 9.091964 8.969773 10.062724 8.742756 4.729137 5.506476 4.760003 4.255983 3.791431 3.667557 2.431405 3.123051 8.175518 1.800341 0.000000 6.892936 4.893141 2.119211 6.368394 7.317035 6.878553 8.780871 8.429822 9.148175 6.868918 4.095880 4.609172 2.697438 3.408035 7.086273 7.459475 1.105245 7.848055 8.192860 8.374502 7.412247 7.198309 7.290898 6.569183 6.630720 9.474323 9.115645 8.855070 8.855256 10.228908 9.098190 4.226561 4.774080 5.497952 4.779839 3.122735 2.432023 3.665478 3.782682 7.583214 1.800177 1.788787 0.000000 2.710202 5.089306 6.961029 4.801173 5.188006 6.084522 5.579156 6.549358 6.745927 3.476206 5.554306 6.229486 5.953610 6.600181 2.184037 3.888523 7.757318 1.093796 3.421023 2.165262 2.484665 6.213172 4.653709 6.252818 6.930202 6.104602 4.837245 6.059770 7.590807 7.253719 7.564866 6.573894 4.989321 6.216831 7.185909 5.159342 6.597383 7.588823 5.934168 4.981162 7.309503 8.616381 8.257300 0.000000 5.328238 5.515509 7.606943 4.774909 5.858895 4.930999 5.805825 5.002610 6.000112 3.470988 5.268970 6.982383 6.274321 7.774830 3.922360 2.179181 8.706198 3.434117 1.095107 2.180052 6.172275 6.787776 6.167154 4.499633 6.010055 6.777018 5.040547 4.102683 5.606215 6.286589 6.970875 5.734286 4.243044 7.396699 7.422696 6.096190 6.450800 8.839963 7.711438 2.474223 8.745181 9.659818 8.817860 4.332765 0.000000 4.631322 6.052628 7.993494 5.530547 6.311689 6.319357 6.400776 6.552020 7.141334 3.975821 6.074757 7.452703 6.697371 7.978398 3.447270 3.436238 8.877162 2.174354 2.181642 1.095838 4.878909 7.370595 6.172461 6.157478 7.352048 7.151676 5.496165 5.752048 7.411489 7.470996 8.119572 6.893749 5.153020 7.680931 8.201252 6.102955 7.032176 9.057031 7.558664 4.324706 8.597378 9.855950 9.122742 2.485941 2.526953 0.000000 2.131998 4.540251 5.756052 4.829686 5.016780 6.357787 5.907013 7.179913 7.219432 4.089922 5.176948 5.241993 5.120445 5.198358 2.768926 5.047976 6.305145 2.823560 5.096770 4.141741 1.107317 5.789215 4.187637 6.650231 6.902874 6.275996 5.545735 7.034084 8.233639 7.951854 7.765942 6.278414 5.032198 5.126076 6.338618 4.179613 5.931600 6.047809 4.280929 6.052603 5.678028 7.031552 6.983400 2.322084 6.117168 4.646547 0.000000 2.138203 5.175305 6.995930 4.969724 4.721089 6.460404 5.203390 6.922789 6.657519 4.188735 6.107963 5.872547 6.413393 6.203176 2.824071 5.162264 7.742520 2.843300 5.191402 4.193525 1.107963 5.595959 3.816614 6.955732 7.071151 5.355118 4.704402 6.705717 8.027850 7.206110 7.278873 7.130784 5.929326 5.490563 6.915276 5.629021 7.303611 6.981761 5.376401 6.188478 7.225828 8.382681 8.493172 2.259365 6.219580 4.675697 1.809580 0.000000 2.043553 4.531856 5.877833 4.747289 4.390724 6.311680 5.297592 7.047811 6.736355 4.472077 5.576940 4.823898 5.634283 4.902316 3.333591 5.717606 6.500530 3.912647 6.089932 5.321262 1.100422 4.986410 3.349440 6.870168 6.665385 5.386702 5.165517 7.102915 8.111892 7.475195 7.111098 6.577432 5.717105 4.346369 5.912974 4.889524 6.626381 5.526540 3.971485 6.627322 5.957847 6.990130 7.379893 3.578649 7.174822 5.977579 1.804488 1.803477 0.000000 C18H28N2O 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 0 260.2053999999998 AuxInfo=1/0/N:17,21,9,19,20,7,8,16,18,5,6,13,14,11,12,10,15,4,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,16.3,17.3/rA:49ONNCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s4;s2;s2;s3s11;s3s12;s1s10;s10;s3;s15;s16;s18s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791750 0.2499490 0.2058922 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= 16653 NPrTT= 83146 LenC2= 15270 LenP2D= 48416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.70D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 261 261 261 261 261 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -885.810689262255 -885.923455628631 -0.112766366376 -886.171319073143 -0.247863444512 -886.170538581597 0.000780491546 -886.183836111330 -0.013297529733 -886.184623684991 -0.000787573661 -886.184677557167 -0.000053872176 -886.184686249470 -0.000008692303 -886.185074858768 -0.000388609298 -886.185075154006 -0.000000295237 -886.185075588877 -0.000000434871 -886.185075933555 -0.000000344678 -886.185075969724 -0.000000036170 -886.185075971222 -0.000000001497 -886.185075971396 -0.000000000174 -886.185075971443 -0.000000000047 -886.185075971408 0.000000000035 -886.185075971 17 8.815387849942e+02 -5.727751831940e+03 2.126729998823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284820. IVT= 234556 IEndB= 234556 NGot= 939524096 MDV= 308756225 LenX= 308756225 LenY= 308685028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640064455. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 2.72D+02 7.86D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.91D+01 1.50D+00. 147 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.41D-01 2.92D-02. 147 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.74D-05 4.19D-04. 69 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.45D-09 4.87D-06. 3 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 3.55D-13 5.91D-08. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 4.35D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 662 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.355 7.057 210.835 -19.106 -1.128 195.867 313.195 33.955 365.966 -55.725 4.062 370.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6319.700S 2017-11-20T18:33:17.000+01:00 -18.78403 -13.97542 -13.96826 -9.95751 -9.94748 -9.93207 -9.90457 -9.90341 -9.90192 -9.90184 -9.90093 -9.90059 -9.89853 -9.89830 -9.89498 -9.89312 -9.88073 -9.87989 -9.87901 -9.87679 -9.87150 -0.96068 -0.84203 -0.80780 -0.76638 -0.73388 -0.68800 -0.67594 -0.67201 -0.65487 -0.65286 -0.62698 -0.61973 -0.56945 -0.56251 -0.54663 -0.53226 -0.52396 -0.51391 -0.48878 -0.47423 -0.45774 -0.44184 -0.42082 -0.42024 -0.40847 -0.40288 -0.39903 -0.39801 -0.39485 -0.39179 -0.38015 -0.37561 -0.36640 -0.36571 -0.36095 -0.34519 -0.33835 -0.33194 -0.32688 -0.32434 -0.31977 -0.31414 -0.30742 -0.30009 -0.29852 -0.29065 -0.28823 -0.28136 -0.27583 -0.27365 -0.26709 -0.25965 -0.25165 -0.24220 -0.21602 -0.18522 -0.15124 -0.13979 -0.03204 -0.02041 0.04553 0.07645 0.08544 0.09239 0.09712 0.09997 0.10721 0.10882 0.11189 0.11643 0.11917 0.12615 0.12818 0.13599 0.13627 0.14634 0.14683 0.14969 0.15822 0.16115 0.16312 0.16525 0.17122 0.17385 0.17495 0.17955 0.18287 0.18402 0.19148 0.19261 0.19399 0.19666 0.20173 0.20255 0.20641 0.21168 0.21737 0.22042 0.22513 0.22561 0.23224 0.24147 0.24745 0.24942 0.25478 0.25716 0.25993 0.26181 0.27169 0.28026 0.28497 0.29461 0.30119 0.30821 0.31145 0.31534 0.32092 0.33166 0.33467 0.33720 0.34660 0.35403 0.35774 0.36368 0.37160 0.37325 0.37790 0.38898 0.39002 0.39192 0.40386 0.40585 0.41248 0.41407 0.42131 0.42489 0.43043 0.43777 0.45052 0.45220 0.46115 0.46775 0.48019 0.49329 0.50241 0.51240 0.51399 0.51801 0.52419 0.53558 0.55287 0.57215 0.57933 0.58982 0.60260 0.61344 0.62105 0.62695 0.64205 0.65879 0.65979 0.69534 0.71320 0.72444 0.75328 0.77789 0.79743 0.80991 0.81420 0.83936 0.85408 0.85977 0.86581 0.89959 0.90427 0.92418 0.92975 0.93696 0.95314 0.95810 0.96710 0.97570 0.98317 1.00090 1.01755 1.02762 1.03284 1.03802 1.04937 1.05446 1.05645 1.07139 1.08312 1.10467 1.11314 1.12700 1.13536 1.14702 1.15413 1.16155 1.17036 1.17628 1.18405 1.19268 1.19937 1.22379 1.23579 1.23849 1.25405 1.27394 1.29898 1.30837 1.31603 1.34257 1.37162 1.40537 1.41268 1.46063 1.50524 1.53727 1.55563 1.55833 1.67497 1.81729 22.34795 22.50981 22.52167 22.54393 22.57172 22.59557 22.59979 22.60528 22.63373 22.64855 22.67238 22.68574 22.69845 22.70281 22.72073 22.73033 22.74002 22.80367 31.54430 31.61416 41.57952 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277223 -0.154814 -0.057263 0.342773 -0.546042 -0.524900 -0.393311 -0.406465 -0.396682 0.300296 -0.359090 -0.371571 -0.398063 -0.389387 0.213471 -0.384193 -0.614862 -0.385316 -0.294922 -0.247118 -0.543799 0.186487 0.274423 0.212149 0.216043 0.186279 0.214678 0.214706 0.186964 0.199378 0.184779 0.189101 0.227995 0.218223 0.178048 0.183765 0.199867 0.199057 0.181069 0.247974 0.183372 0.220195 0.220818 0.234656 0.224992 0.222948 0.223425 0.216173 0.240917 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 O N N C C C C C C C C C C C C C C C C C C -0.277223 -0.154814 -0.057263 0.342773 -0.085132 -0.096709 0.007645 -0.004795 -0.012525 0.300296 0.058006 0.024699 -0.014431 -0.009261 0.213471 -0.136218 0.009523 -0.150660 -0.069930 -0.024170 0.136716 0.00000 4.31649376e-02 6.42948197e-01 4.26753167e-01 2.12354931e+02 7.05662301e+00 2.10834710e+02 -1.91058037e+01 -1.12755748e+00 1.95866844e+02 -8.0797 -0.0008 -0.0005 0.0002 5.6619 11.3892 26.4284 38.4056 51.8722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6716 38.3142 51.8497 72.5566 86.6062 122.8977 138.3444 153.3960 160.4181 196.3605 217.5774 227.8361 248.0498 250.1744 264.9083 276.3728 294.6223 302.7408 311.2988 340.7617 358.2204 380.8141 392.2661 410.6668 439.1779 453.1750 483.3164 501.3887 511.5823 519.4722 531.2826 567.0511 581.1265 644.2649 665.7570 733.9140 753.9002 759.0870 760.9723 784.8799 802.9105 822.3993 847.1348 855.2323 869.6756 905.0296 909.5270 927.9357 934.5841 936.9727 968.3757 969.7857 984.2524 1007.0053 1027.3472 1046.6476 1048.4444 1053.8480 1063.9765 1074.9566 1076.9208 1089.9065 1101.0646 1106.7812 1108.8628 1125.5857 1136.6212 1136.8409 1147.3248 1150.4294 1158.1472 1177.9297 1186.1798 1194.0398 1199.4475 1217.5215 1240.9543 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