Gaussian 09 GINC-KIMIK2021 CBGUSER 000201960 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 314.2394999999998 0 1 AuxInfo=1/0/N:15,24,25,21,19,20,17,18,8,9,10,11,12,13,14,16,23,22,7,4,3,6,5,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2/rA:52NNN2N2NN2NCCCCCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1;s12;s2;s13;s3s4s13;s14;s14;s17;s18;s19s20;s3s5s6;s4s6s7;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31122.inp" -scrdir="/scratch/" chk=000201960.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 000201960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 21 24 24 24 25 25 25 8 9 12 10 11 14 16 22 16 23 22 24 25 22 23 23 51 52 10 26 27 11 28 29 30 31 32 33 13 34 35 15 16 36 17 18 37 38 39 19 40 20 41 21 42 21 43 44 45 46 47 48 49 50 1.4999 1.4997 1.4987 1.4966 1.4963 1.4227 1.3642 1.3981 1.3686 1.3917 1.3847 1.4823 1.4824 1.39 1.3825 1.3801 1.0076 1.0086 1.5412 1.1122 1.1128 1.5423 1.1114 1.112 1.1132 1.1136 1.1136 1.1133 1.5477 1.1112 1.1132 1.5297 1.5225 1.1249 1.4156 1.4155 1.0996 1.0954 1.0968 1.393 1.088 1.3932 1.0878 1.3984 1.0899 1.3982 1.0898 1.0851 1.1018 1.1022 1.1091 1.1025 1.1014 1.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 11 16 16 22 22 24 22 23 23 51 1 1 1 10 10 26 1 1 1 11 11 28 2 2 2 8 8 30 2 2 2 9 9 32 1 1 1 13 13 34 12 12 12 15 15 16 2 2 17 13 13 13 37 37 38 3 3 4 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 3 3 5 4 4 6 5 5 5 45 45 46 5 5 5 48 48 49 1 1 1 2 2 2 3 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 12 12 11 14 14 22 23 24 25 25 23 51 52 52 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 13 34 35 34 35 35 15 16 36 16 36 36 17 18 18 37 38 39 38 39 39 4 13 13 19 40 40 20 41 41 21 42 42 21 43 43 20 44 44 5 6 6 6 7 7 45 46 47 46 47 47 48 49 50 49 50 50 109.3468 111.1478 110.7916 110.502 117.6416 117.6264 116.5446 115.5836 119.4003 119.3199 115.5112 115.1297 119.576 119.2744 118.1526 109.3687 112.9426 108.2256 109.7636 109.1996 107.2535 109.2522 108.3415 112.9829 108.9681 109.7178 107.4876 109.3771 111.3772 109.4701 109.9515 109.1257 107.495 109.4868 109.4751 111.3648 109.0887 109.8707 107.5075 108.9851 113.1862 109.5301 110.0714 108.8918 106.0738 112.0141 109.8003 109.0734 109.0719 108.5512 108.2479 120.5258 120.5791 118.634 109.9138 111.5037 111.8474 107.9962 107.4608 107.9528 124.5765 119.0228 116.4006 120.2146 120.2741 119.5046 120.211 120.2951 119.4873 120.8765 119.4129 119.7105 120.8789 119.4058 119.7152 119.183 120.4022 120.4147 118.2915 123.3365 118.2101 124.7665 117.5496 117.6447 109.4803 112.3481 110.2702 109.2169 107.7188 107.6828 112.3485 109.6177 110.1613 109.2267 107.5736 107.789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 22 22 16 16 23 23 16 16 24 24 25 25 22 22 22 25 25 25 22 22 22 24 24 24 23 23 22 22 51 51 52 52 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 1 1 1 34 34 34 35 35 35 12 12 12 16 16 16 36 36 36 12 12 15 15 36 36 2 2 18 18 2 2 17 17 14 14 40 40 14 14 41 41 17 17 42 42 18 18 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 22 22 16 16 23 23 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 22 22 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 26 27 10 26 27 11 28 29 11 28 29 13 34 35 13 34 35 8 30 31 8 30 31 9 32 33 9 32 33 17 18 17 18 4 13 5 6 3 13 6 7 3 6 3 6 45 46 47 45 46 47 48 49 50 48 49 50 3 5 4 7 4 6 4 6 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 15 16 36 15 16 36 15 16 36 37 38 39 37 38 39 37 38 39 3 4 3 4 3 4 19 40 19 40 20 41 20 41 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 44 60.8888 -61.6601 179.7544 -176.4819 60.9692 -57.6164 -60.7795 -179.3676 61.6537 176.3789 57.7908 -61.1879 79.4931 -43.339 -161.4719 -158.7156 78.4523 -39.6806 58.9401 -62.8028 178.4596 -162.0631 76.1941 -42.5435 -58.9685 -178.5124 62.7389 162.0277 42.4838 -76.2648 25.0836 -160.8665 161.166 -24.7841 2.0205 -177.8266 172.3702 -2.9165 0.0302 179.8809 -1.4484 176.2131 16.1935 -168.2745 168.2551 -16.2129 -157.6294 80.8432 -39.2844 49.2835 -72.2439 167.6284 -78.206 160.1577 41.7085 74.9041 -46.7323 -165.1814 1.6539 -173.6365 0.6271 -177.0323 170.9776 -11.191 10.9114 -171.2572 -59.5841 63.0137 -179.3157 64.8437 -172.5585 -54.8879 -177.8436 -55.2458 62.4248 59.5321 179.3133 -63.0696 177.7289 -62.4899 55.1272 -64.837 54.9443 172.5614 72.9541 -165.7029 -47.2381 -162.3656 -41.0226 77.4422 -46.4783 74.8646 -166.6705 -55.0412 -174.7712 64.2387 -176.8028 63.4672 -57.5229 65.4549 -54.2752 -175.2653 -47.1452 132.9953 75.9477 -103.9118 -166.1189 14.0216 173.7655 -5.2875 -0.3985 -179.4515 -173.7618 5.3032 0.399 179.464 0.3595 -179.7408 179.4198 -0.6805 -0.3606 179.7435 -179.4331 0.671 -0.309 179.7884 179.7916 -0.111 0.3095 -179.7879 -179.7949 0.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105717 LenC2= 16036 LenP2D= 48714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.00D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 130 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00118 0.00141 0.00259 0.00375 0.00442 0.00458 0.00504 0.00547 0.00752 0.00833 0.01050 0.01577 0.01772 0.01829 0.01859 0.01890 0.01933 0.01951 0.01976 0.02047 0.02105 0.02113 0.02120 0.02148 0.02151 0.02209 0.02458 0.02655 0.03639 0.03910 0.04113 0.04366 0.04423 0.04531 0.04931 0.04994 0.05265 0.05368 0.05462 0.05540 0.05607 0.05661 0.05796 0.06031 0.06167 0.06871 0.07257 0.07360 0.07434 0.07729 0.08629 0.08847 0.08857 0.09070 0.09212 0.09351 0.09942 0.12270 0.12651 0.13536 0.14568 0.14725 0.15192 0.15314 0.15550 0.15773 0.15853 0.15939 0.15995 0.16002 0.16024 0.16049 0.16053 0.16128 0.16152 0.16323 0.16755 0.17444 0.18081 0.18874 0.20468 0.20991 0.21985 0.22207 0.22855 0.23805 0.24188 0.24752 0.24932 0.25050 0.25951 0.26132 0.26649 0.27277 0.27836 0.28363 0.28659 0.29579 0.30458 0.30967 0.31266 0.31646 0.32074 0.32162 0.32248 0.32287 0.32322 0.32370 0.32417 0.32446 0.32488 0.32666 0.33029 0.33191 0.33258 0.33407 0.33455 0.33657 0.33718 0.33874 0.34110 0.34196 0.34594 0.34824 0.34828 0.35051 0.35220 0.35466 0.35712 0.36950 0.38857 0.39424 0.40790 0.43053 0.43596 0.44242 0.44950 0.45769 0.46255 0.46413 0.46921 0.47295 0.48976 0.50020 0.51488 0.55248 0.58741 0.61081 0.73765 RFO step: Lambda=-6.93131581D-08. 1 2 0.00057097 0.00000031 0.00000012 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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0.00010 0.00006 0.00012 0.00012 -0.00044 -0.00061 -0.00057 -0.00037 -0.00054 -0.00050 -0.00046 -0.00063 -0.00059 0.00056 0.00058 0.00046 0.00054 0.00056 0.00044 0.00049 0.00050 0.00038 -0.00005 -0.00010 -0.00012 -0.00001 -0.00006 -0.00008 0.00006 0.00001 -0.00002 0.00019 0.00039 0.00026 0.00045 0.00024 0.00044 -0.00019 -0.00010 -0.00005 0.00004 0.00011 0.00035 -0.00002 0.00021 0.00004 0.00005 -0.00005 -0.00003 0.00011 0.00001 -0.00013 -0.00022 0.00004 0.00013 0.00003 0.00012 -0.00011 -0.00020 -0.00002 -0.00011 2.79939 2.80053 2.80145 2.78846 2.79938 2.67819 2.57800 2.61360 2.58387 2.61417 2.60379 2.77582 2.77554 2.60257 2.58005 2.59228 1.92082 1.92123 2.90933 2.11779 2.08706 2.90567 2.08933 2.11724 2.10697 2.08538 2.07963 2.10563 2.94438 2.11494 2.08948 2.92236 2.87031 2.08822 2.70158 2.70310 2.08587 2.08797 2.08724 2.66694 2.06675 2.66088 2.06848 2.66883 2.07230 2.67482 2.07222 2.06903 2.09306 2.09345 2.07670 2.09323 2.09331 2.07650 1.90866 1.97201 1.96985 1.96650 2.09066 2.09670 2.02056 1.99440 2.12054 2.12106 2.04159 2.00199 2.08643 2.07124 2.12550 1.94384 1.93539 1.90965 1.89773 1.89482 1.88089 1.92356 1.89864 1.94891 1.90259 1.90161 1.88770 1.93683 1.94259 1.90448 1.90584 1.88289 1.88965 1.94184 1.92174 1.92015 1.90292 1.89339 1.88256 1.96519 1.94400 1.89524 1.90605 1.88076 1.86901 1.93734 1.90331 1.90796 1.95199 1.91290 1.84791 2.12373 2.11081 2.04814 1.90604 1.94040 1.92184 1.90295 1.90228 1.88985 2.18466 2.04895 2.04937 2.11171 2.10241 2.06880 2.11320 2.09913 2.07042 2.11362 2.07598 2.09349 2.11310 2.07668 2.09334 2.06651 2.10897 2.10770 2.05752 2.16661 2.05905 2.19815 2.03148 2.05356 1.92513 1.92759 1.89635 1.89128 1.91211 1.91136 1.92579 1.92701 1.89871 1.89061 1.91160 1.91007 1.03178 -1.08410 3.12670 -3.04160 1.12570 -0.94668 -1.03942 -3.12445 1.07668 3.03273 0.94770 -1.13435 1.35788 -0.79011 -2.84408 -2.74842 1.38677 -0.66719 0.90751 -1.21885 2.97999 -2.75782 1.39901 -0.68534 -0.92929 -3.04110 1.16948 2.73806 0.62625 -1.44636 -0.04652 3.06028 2.53225 -0.64413 0.00217 3.12137 -3.14038 0.00127 -0.00446 -3.12365 0.00376 -3.13776 -0.01109 3.13045 3.13425 -0.00739 -2.10870 2.08428 -0.01249 1.02931 -1.06089 3.12551 -2.10550 2.08827 -0.00804 1.03968 -1.04974 3.13713 -0.00187 3.13977 -0.00082 3.14070 3.13883 -0.00270 0.00325 -3.13828 -0.96235 1.18534 -3.04780 1.17537 -2.96013 -0.91009 -3.06600 -0.91832 1.13173 0.99111 3.11391 -1.12339 3.07373 -1.08665 0.95923 -1.15296 0.96984 3.01572 1.11962 -3.00541 -0.99260 -2.99451 -0.83635 1.17646 -0.97002 1.18815 -3.08223 -0.91012 -3.01062 1.17805 -3.04016 1.14252 -0.95199 1.19918 -0.90132 -2.99583 -1.12486 1.99611 1.02459 -2.13763 3.10718 -0.05503 3.09297 -0.07374 -0.01503 3.10145 -3.10149 0.00819 0.00677 3.11644 0.01308 3.13968 -3.10387 0.02273 0.00371 3.13286 -3.10648 0.02267 -0.00225 3.13640 -3.12870 0.00995 -0.00608 3.13846 -3.13511 0.00942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.002570 0.000571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.470071e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 21 24 24 24 25 25 25 8 9 12 10 11 14 16 22 16 23 22 24 25 22 23 23 51 52 10 26 27 11 28 29 30 31 32 33 13 34 35 15 16 36 17 18 37 38 39 19 40 20 41 21 42 21 43 44 45 46 47 48 49 50 1.4814 1.482 1.4825 1.4756 1.4814 1.4172 1.3642 1.3831 1.3673 1.3834 1.3779 1.4689 1.4688 1.3772 1.3653 1.3718 1.0165 1.0167 1.5395 1.1207 1.1044 1.5376 1.1056 1.1204 1.1149 1.1035 1.1005 1.1143 1.5581 1.1192 1.1057 1.5465 1.5189 1.105 1.4296 1.4304 1.1038 1.1049 1.1045 1.4113 1.0937 1.4081 1.0946 1.4123 1.0966 1.4155 1.0966 1.0949 1.1076 1.1078 1.0989 1.1077 1.1077 1.0988 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 10 11 16 16 22 22 24 22 23 23 51 1 1 1 10 10 26 1 1 1 11 11 28 2 2 2 8 8 30 2 2 2 9 9 32 1 1 1 13 13 34 12 12 12 15 15 16 2 2 17 13 13 13 37 37 38 3 3 4 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 3 3 5 4 4 6 5 5 5 45 45 46 5 5 5 48 48 49 1 1 1 2 2 2 3 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 12 12 11 14 14 22 23 24 25 25 23 51 52 52 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 13 34 35 34 35 35 15 16 36 16 36 36 17 18 18 37 38 39 38 39 39 4 13 13 19 40 40 20 41 41 21 42 42 21 43 43 20 44 44 5 6 6 6 7 7 45 46 47 46 47 47 48 49 50 49 50 50 109.3557 112.9802 112.8602 112.6709 119.7924 120.1328 115.769 114.2706 121.4994 121.5293 116.971 114.708 119.544 118.672 121.7831 111.3734 110.8895 109.4151 108.7272 108.5722 107.7654 110.2012 108.784 111.6674 109.0145 108.9573 108.1582 110.9661 111.2993 109.1254 109.2017 107.8798 108.2677 111.2509 110.1173 110.0152 109.033 108.4825 107.8598 112.5904 111.3847 108.5869 109.2136 107.7632 107.0852 110.996 109.0566 109.3166 111.8404 109.5999 105.8816 121.6785 120.9406 117.3527 109.2056 111.1741 110.1114 109.0312 108.9981 108.2817 125.1724 117.3936 117.422 120.99 120.4621 118.5326 121.0753 120.2717 118.628 121.1017 118.9443 119.9484 121.0718 118.9848 119.9396 118.4029 120.8347 120.7623 117.8865 124.1359 117.9776 125.9435 116.394 117.6625 110.3034 110.4437 108.6493 108.362 109.5561 109.5145 110.3391 110.4092 108.7853 108.32 109.5318 109.4414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 22 22 16 16 23 23 16 16 24 24 25 25 22 22 22 25 25 25 22 22 22 24 24 24 23 23 22 22 51 51 52 52 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 1 1 1 34 34 34 35 35 35 12 12 12 16 16 16 36 36 36 12 12 15 15 36 36 2 2 18 18 2 2 17 17 14 14 40 40 14 14 41 41 17 17 42 42 18 18 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 22 22 16 16 23 23 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 22 22 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 26 27 10 26 27 11 28 29 11 28 29 13 34 35 13 34 35 8 30 31 8 30 31 9 32 33 9 32 33 17 18 17 18 4 13 5 6 3 13 6 7 3 6 3 6 45 46 47 45 46 47 48 49 50 48 49 50 3 5 4 7 4 6 4 6 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 15 16 36 15 16 36 15 16 36 37 38 39 37 38 39 37 38 39 3 4 3 4 3 4 19 40 19 40 20 41 20 41 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 59.1226 -62.102 179.1608 -174.2778 64.4976 -54.2395 -59.5715 -179.0331 61.6708 173.7607 54.2991 -64.9971 77.8269 -45.2469 -162.9287 -157.4596 79.4667 -38.2152 52.0067 -69.8251 170.7494 -157.9904 80.1777 -39.2477 -53.2698 -174.2732 66.9734 156.8409 35.8374 -82.9159 -2.6727 175.3419 145.0911 -36.8942 0.1256 178.8302 -179.9191 0.0701 -0.2559 -178.9602 0.217 -179.8046 -0.6513 179.3589 179.5825 -0.4074 -120.8172 119.4219 -0.7147 58.9593 -60.8017 179.0618 -120.6947 119.5958 -0.5153 59.5289 -60.1806 179.7083 -0.104 179.8851 -0.0497 179.9722 179.8525 -0.1673 0.2005 -179.8193 -55.1371 67.9123 -174.6282 67.3412 -169.6094 -52.1499 -175.6722 -52.6227 64.8367 56.8117 178.4488 -64.3332 176.1331 -62.2298 54.9883 -66.0334 55.6037 172.8217 64.1171 -172.2305 -56.898 -171.6039 -47.9514 67.381 -55.6056 68.0469 -176.6207 -52.1431 -172.4901 67.5045 -174.1878 65.4652 -54.5402 68.7049 -51.6421 -171.6475 -64.4604 114.3467 58.6898 -122.5031 178.0146 -3.1783 177.2246 -4.2195 -0.8583 177.6976 -177.7089 0.449 0.3889 178.5468 0.747 179.8876 -177.8361 1.3044 0.2065 179.499 -177.981 1.3115 -0.1312 179.6952 -179.2632 0.5632 -0.3417 179.8318 -179.6274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2394999999998 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -4.0487 -0.4793 0.6990 4.1365 -136.4954 -127.4863 -156.0086 -1.2630 -6.9952 -1.5978 3.5013 12.5105 -16.0118 -1.2630 -6.9952 -1.5978 -224.0892 40.9098 4.2372 -55.6159 10.7532 40.5995 -21.8141 -0.9280 6.1661 22.5368 -17914.6742 -1651.9694 -732.4542 -168.6687 -250.4643 -257.1841 48.1133 -138.7320 42.4171 -2792.9809 -3574.2015 -470.0963 -29.2942 -31.6658 13.8280 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2394999999998 AuxInfo=1/0/N:15,24,25,21,19,20,17,18,8,9,10,11,12,13,14,16,23,22,7,4,3,6,5,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2/rA:52NNN2N2NN2NCCCCCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1;s12;s2;s13;s3s4s13;s14;s14;s17;s18;s19s20;s3s5s6;s4s6s7;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6092000 0.0663434 0.0623852 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= 281 281 281 282 282 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105717 LenC2= 15985 LenP2D= 48620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.56D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 277 281 281 283 283 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1083.48692820916 -1083.59631185233 -0.109383643176 -1083.88347793606 -0.287166083729 -1083.89595628654 -0.012478350472 -1083.91682156006 -0.020865273525 -1083.91890424147 -0.002082681408 -1083.91896677967 -0.000062538204 -1083.91899416869 -0.000027389014 -1083.91899904220 -0.000004873511 -1083.91900308669 -0.000004044497 -1083.91900144707 0.000001639627 -1083.91900379404 -0.000002346975 -1083.91900387547 -0.000000081424 -1083.91900387624 -0.000000000776 -1083.91900387644 -0.000000000201 -1083.91900387651 -0.000000000068 -1083.91900388 16 1.078599690148e+03 -6.695142991978e+03 2.445979201747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. -1.59288019e+00 -1.88554419e-01 2.75020535e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 7 7 7 7 7 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 -0.002803831 -0.006488624 0.016609713 -0.002624822 0.001270231 -0.017299120 -0.007112630 -0.005590825 0.002317481 -0.008553764 0.007850379 0.002112449 0.003565387 -0.001989342 0.013807503 0.005166568 -0.000397125 -0.001065742 0.003423339 -0.009638813 -0.006101251 -0.000324547 0.002159087 -0.013554361 0.001570976 0.001790052 -0.012621973 0.000022300 0.001346978 0.011334823 0.000474904 -0.003346654 0.011659181 0.004161375 -0.002386169 -0.010169430 -0.005073353 0.005191150 0.008982931 -0.015007115 -0.001722948 0.005002334 0.006140448 -0.003059167 -0.008426960 -0.005877997 0.009155536 0.004657093 -0.004173225 0.002978526 -0.000877502 -0.003381692 -0.003417972 -0.001380135 0.004900885 0.008911288 0.000776855 0.006371109 -0.007899439 -0.000738646 0.010485516 0.000872516 0.001788967 0.006304635 0.014514290 -0.013838047 0.004398838 -0.013195462 0.003323220 0.004182829 0.000259299 -0.012844444 -0.005159888 0.007492423 -0.009978973 0.000313753 -0.003188529 0.002810451 0.003696828 -0.003241578 0.001395313 0.000684832 0.003146991 0.000607341 0.000358246 0.001998548 0.003349664 -0.000161774 -0.001612042 0.000015289 -0.006053600 -0.006910494 -0.002340907 -0.007071080 0.005939219 -0.001208714 -0.000525118 0.001559694 0.000264477 0.002164345 0.001775996 0.003327011 0.002557535 0.004647238 -0.000237551 -0.009323529 -0.010176597 0.001095177 0.003852491 0.000394412 -0.000106772 -0.003233062 0.004524349 -0.002899294 -0.003856956 -0.004504452 0.001877991 0.001133320 0.003111105 0.000280892 0.001680331 -0.002938527 -0.000312704 0.001586414 0.004149651 0.000580595 0.002330252 -0.003851756 -0.000171149 0.006842963 0.000535113 0.000953851 -0.002871016 0.000381193 0.001151719 0.000297049 0.000284534 0.004482925 -0.003978001 0.004012817 0.004120305 0.001901801 -0.000592162 0.003860455 0.001597086 -0.002759470 -0.000317379 0.005470321 -0.003108139 0.001208043 -0.008908225 -0.002868398 0.004804435 0.008438547 0.004632072 -0.002067431 0.017299120 0.005704394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1083.93222835518 -1083.93225592337 -0.000027568191 -1083.93225595014 -0.000000026767 -1083.93225605112 -0.000000100982 -1083.93225606433 -0.000000013208 -1083.93225606822 -0.000000003898 -1083.93225606834 -0.000000000117 -1083.93225606836 -0.000000000020 -1083.93225607 8 1.078584480879e+03 -6.690073033419e+03 2.443384234340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.034210 -14.018262 -14.006181 -13.989684 -13.987164 -13.985051 -13.984844 -10.005216 -10.001486 -9.967089 -9.934349 -9.923788 -9.923183 -9.922584 -9.921633 -9.918160 -9.916740 -9.913009 -9.898120 -9.892859 -9.892551 -9.888645 -9.887657 -9.884145 -9.867779 -0.939523 -0.882219 -0.866466 -0.848308 -0.829213 -0.804156 -0.780318 -0.753140 -0.711035 -0.695476 -0.671240 -0.660102 -0.657547 -0.645618 -0.623770 -0.598924 -0.586132 -0.579957 -0.558970 -0.531595 -0.527415 -0.515698 -0.512942 -0.489945 -0.477866 -0.473102 -0.446657 -0.440762 -0.430028 -0.426107 -0.421412 -0.416578 -0.410580 -0.404799 -0.398883 -0.394042 -0.388515 -0.380054 -0.374112 -0.368414 -0.363399 -0.357687 -0.356559 -0.355874 -0.346168 -0.338653 -0.333442 -0.320070 -0.314220 -0.312713 -0.309203 -0.306212 -0.305096 -0.300430 -0.298789 -0.288475 -0.283470 -0.275440 -0.267305 -0.237785 -0.211452 -0.211355 -0.203470 -0.200535 -0.191239 -0.165214 -0.154935 -0.050196 -0.030184 -0.023779 -0.011352 0.067656 0.079257 0.081663 0.083235 0.083578 0.094080 0.097468 0.099257 0.101230 0.103968 0.112047 0.113940 0.114583 0.124687 0.127426 0.129697 0.138081 0.140354 0.144180 0.148165 0.149760 0.154541 0.156787 0.161801 0.168231 0.170283 0.172111 0.174697 0.177464 0.180288 0.183240 0.186406 0.189831 0.193391 0.195944 0.202218 0.203333 0.209776 0.211438 0.213023 0.217954 0.227444 0.234790 0.236377 0.238556 0.242258 0.249338 0.250818 0.267101 0.273492 0.275474 0.278621 0.282978 0.285613 0.292538 0.293782 0.299110 0.301441 0.305395 0.311671 0.315123 0.320850 0.324069 0.330471 0.335251 0.339681 0.348001 0.353129 0.361515 0.363155 0.367815 0.369260 0.373067 0.377780 0.386661 0.388049 0.395943 0.397060 0.404968 0.407638 0.414308 0.417037 0.419212 0.427241 0.432888 0.438057 0.443649 0.446883 0.453680 0.456871 0.466907 0.469562 0.482771 0.487304 0.493620 0.503183 0.504291 0.515496 0.518782 0.530097 0.530676 0.557512 0.561640 0.566485 0.590133 0.599055 0.602682 0.605510 0.625468 0.639121 0.645280 0.649475 0.657150 0.664866 0.667034 0.680529 0.700743 0.711074 0.723295 0.738073 0.751655 0.771983 0.777130 0.786106 0.818663 0.838429 0.845068 0.854848 0.859495 0.874904 0.886317 0.894755 0.919770 0.924825 0.929198 0.935158 0.940508 0.945604 0.953254 0.961365 0.969782 0.986702 1.003679 1.011569 1.020431 1.022928 1.030835 1.044629 1.066055 1.068549 1.086532 1.090071 1.100610 1.111636 1.114415 1.129933 1.138441 1.149490 1.154834 1.164785 1.167274 1.171844 1.178544 1.186456 1.207324 1.216456 1.234657 1.267208 1.283816 1.297510 1.305505 1.321820 1.338413 1.348343 1.375037 1.406884 1.460220 1.496777 1.503197 1.534812 1.543157 1.573720 1.612539 22.312615 22.427913 22.462039 22.478915 22.527634 22.550239 22.565733 22.569981 22.585028 22.588255 22.613686 22.631497 22.652323 22.653726 22.683711 22.696569 22.716381 22.787833 31.453566 31.488468 31.521233 31.555007 31.558721 31.576471 31.598689 22.046860 22.045753 22.047279 22.045469 22.048940 22.045336 22.044871 15.957522 15.957395 15.955349 15.957304 15.957348 15.957441 15.957184 15.957276 15.957451 15.957050 15.957907 15.956382 15.956137 15.955919 15.954977 15.954947 15.956218 15.956738 1.800172 1.902932 1.703544 1.928146 1.811124 2.052886 2.118162 1.520251 1.485819 1.452988 1.617196 1.593639 1.488364 1.676166 1.613858 1.626638 1.440857 1.608237 1.675061 1.520681 1.478224 1.481270 1.507396 1.327622 1.455571 1.109000 1.561072 1.540374 1.208580 1.062099 1.287203 1.232134 1.138245 1.369017 1.447838 1.143565 1.192168 1.266644 1.328056 1.299441 1.198412 1.246580 1.031846 1.182013 1.192376 1.169675 1.288710 1.334241 1.332679 1.069860 1.148094 1.529381 1.328348 1.313031 1.501148 1.491554 1.406194 1.398782 1.493022 1.268725 1.463185 1.432275 1.913123 1.936469 1.786490 1.665511 1.553219 1.874573 1.979881 1.353516 1.508999 1.405687 1.994509 1.500443 1.407593 1.402938 1.367738 1.246338 1.448598 1.204338 1.265889 1.244312 1.432491 1.274990 1.156698 1.279301 1.263652 1.230439 1.275414 1.228009 1.213121 1.253107 1.114818 1.146470 1.345528 1.200456 1.313114 1.195521 1.130615 1.366301 1.408501 1.344002 1.552557 1.350415 1.542434 1.668964 1.358088 1.339199 1.495888 1.384744 1.465392 1.359932 1.512348 1.541896 1.405929 1.482741 1.496986 1.486768 1.714106 1.396932 1.397383 1.579212 1.490099 1.571310 1.629749 1.670459 1.634732 1.320802 1.847968 1.417952 1.637101 1.967332 1.542546 1.556799 1.745627 2.192254 1.602684 1.925294 1.405032 2.119677 1.541361 1.652015 1.809791 2.228865 1.888439 1.819386 1.837319 1.666996 1.715344 2.025932 1.998750 2.276576 2.091070 2.010455 1.763867 2.051207 2.149218 2.092798 2.431185 2.545043 2.252195 1.986106 1.936520 2.240639 2.091377 2.392976 2.076113 2.223769 2.359622 2.718533 2.090647 2.190894 3.094304 1.964128 2.860136 2.162575 2.113160 2.080820 2.178462 2.111457 3.477209 2.188920 1.873396 2.175582 2.222278 1.895642 2.151963 2.197427 2.293642 2.689410 2.414486 2.445659 2.348788 2.530083 2.467071 2.429388 2.643535 2.615364 2.699427 2.474538 2.771192 2.676199 2.728548 2.906165 3.161742 2.808140 3.016157 2.928430 2.742101 2.905126 2.908645 2.939007 2.934390 2.856196 2.577517 2.979048 2.638074 2.789931 2.828126 2.842036 2.830184 2.627430 2.566435 2.714820 2.573090 2.665385 2.623153 2.721623 2.597907 2.575988 2.641650 2.675002 2.661625 2.689850 2.707684 2.741451 2.682582 2.856620 2.870698 2.887835 2.804280 2.832007 3.282825 2.842418 2.745408 3.846640 3.522818 3.791964 3.070668 3.635989 4.159203 3.151083 4.223219 3.912835 57.409909 57.395057 57.399507 57.403958 57.404642 57.391369 57.410455 57.406088 57.408018 57.396622 57.391219 57.397988 57.390963 57.392435 57.390995 57.396641 57.388149 57.380868 80.072565 80.073703 80.074564 80.072523 80.070107 80.070145 80.069982 1.078584480879D+03 PT85152.700S Wed Nov 8 14:34:19 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.15953 0.83072 0.83870 0.78623 0.89484 0.89107 1.18773 0.08564 0.03503 0.38081 1.15929 0.83093 0.82147 0.77322 0.94193 0.92082 1.17521 0.10428 0.06944 0.37489 1.15967 0.83037 0.87578 0.74779 0.93536 1.10133 0.91268 0.02039 0.25457 0.28059 1.15974 0.83033 0.88436 0.73520 0.95264 1.06025 0.92269 0.06309 0.19732 0.29539 1.15921 0.83109 0.82223 0.71443 0.97197 0.94304 1.14883 0.09992 0.06754 0.36666 1.15968 0.83043 0.87711 0.73390 1.09618 0.89507 0.95378 0.31777 -0.05871 0.33030 1.15909 0.83131 0.82677 0.72069 1.01796 0.96465 1.17110 0.20713 0.18292 0.48965 1.17433 0.81414 0.73033 0.63936 0.87763 0.84476 0.90690 0.06237 0.11835 0.18917 1.17434 0.81415 0.73141 0.63378 0.85848 0.84186 0.92584 0.06356 0.12288 0.20137 1.17432 0.81416 0.73014 0.65423 0.86216 0.83755 0.93105 0.06906 0.11575 0.20555 1.17432 0.81415 0.73032 0.65166 0.88542 0.83294 0.91173 0.08224 0.11296 0.18955 1.17436 0.81413 0.73225 0.65043 0.78252 0.92525 0.91297 0.03399 0.15730 0.20106 1.17430 0.81395 0.72389 0.62453 0.85099 0.91436 0.86555 0.06247 0.09255 0.00302 1.17441 0.81406 0.77003 0.28805 0.83334 0.94959 0.79299 -0.10456 -0.21409 0.19281 1.17422 0.81428 0.72710 0.68980 0.93970 0.92061 0.86135 0.24004 0.22903 0.14770 1.17453 0.81395 0.78385 0.36204 0.91333 0.85036 0.74536 -0.04864 0.16643 0.19147 1.17429 0.81410 0.74686 0.51612 0.92885 0.91554 0.80702 0.08835 0.12743 0.25952 1.17429 0.81410 0.74687 0.51575 0.92273 0.91936 0.80944 0.06998 0.14550 0.26083 1.17439 0.81409 0.75520 0.51712 0.92333 0.93782 0.75816 0.01863 0.10780 0.24221 1.17439 0.81409 0.75518 0.51711 0.92604 0.93561 0.75768 0.04849 0.08172 0.23858 1.17434 0.81419 0.75085 0.51129 0.93532 0.90967 0.79128 0.15467 -0.02529 0.25425 1.17444 0.81429 0.78113 0.25416 0.86061 0.86550 0.79481 0.11459 0.01714 0.18417 1.17448 0.81428 0.78436 0.24369 0.86747 0.86186 0.77965 0.23382 0.05811 0.19697 1.17426 0.81437 0.73349 0.69757 0.93448 0.78992 0.96023 0.18263 0.11095 0.22604 1.17426 0.81436 0.73376 0.69595 0.80132 0.97296 0.91027 0.12219 0.20740 0.18676 0.51135 0.29059 0.51376 0.28219 0.51364 0.27880 0.51192 0.29601 0.51017 0.27114 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.15940 0.83087 0.82999 0.75958 0.89976 0.90176 1.21016 0.06934 0.02332 0.39638 1.15916 0.83109 0.81177 0.74221 0.94173 0.92661 1.20617 0.09841 0.06052 0.39730 1.15966 0.83037 0.87610 0.74034 0.93518 1.08864 0.93430 0.02817 0.24828 0.29783 1.15974 0.83032 0.88536 0.73364 0.95754 1.06459 0.91724 0.06943 0.21820 0.26969 1.15912 0.83120 0.81623 0.69236 0.98245 0.95268 1.15550 0.10275 0.06835 0.36979 1.15963 0.83047 0.87546 0.71570 1.09739 0.90141 0.96890 0.31776 -0.05728 0.33208 1.15907 0.83134 0.82407 0.72010 1.01920 0.96809 1.16743 0.22264 0.18877 0.48481 1.17431 0.81413 0.72954 0.64319 0.87437 0.84036 0.92280 0.05705 0.10862 0.19656 1.17433 0.81416 0.73235 0.62190 0.86721 0.85890 0.90699 0.06732 0.12673 0.18618 1.17429 0.81418 0.73011 0.64717 0.86993 0.85071 0.92336 0.07613 0.12062 0.20251 1.17430 0.81415 0.73134 0.64097 0.87996 0.82183 0.93838 0.07816 0.10959 0.19526 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0.96082 0.79549 0.93651 0.20670 0.10357 0.19954 1.17424 0.81435 0.73181 0.70479 0.78224 0.99062 0.92008 0.09636 0.22263 0.18975 0.50920 0.30309 0.51645 0.27328 0.51551 0.27501 0.50959 0.30731 0.51070 0.27943 0.51534 0.27078 0.51763 0.27963 0.51058 0.27516 0.51273 0.28822 0.51362 0.26306 0.51559 0.24953 0.50731 0.25022 0.51159 0.27323 0.50900 0.26622 0.51898 0.25059 0.51827 0.26703 0.51708 0.26610 0.51700 0.26583 0.51630 0.25966 0.51093 0.26949 0.51095 0.26991 0.50330 0.20788 0.51081 0.26951 0.51074 0.26875 0.50406 0.20869 0.48907 0.18332 0.48766 0.17816 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 N N N N N 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 -0.080561 -0.174973 -0.138865 -0.105744 -0.130426 -0.141516 -0.585508 -0.360941 -0.356073 -0.409008 -0.383949 -0.388134 -0.141557 0.470700 -0.736197 0.062136 -0.378095 -0.381331 -0.234992 -0.227005 -0.270445 0.161301 -0.004242 -0.628636 -0.626870 0.187708 0.210270 0.209476 0.183102 0.209874 0.213876 0.202745 0.214258 0.199049 0.223324 0.234879 0.242478 0.215177 0.224779 0.230428 0.214704 0.216823 0.217163 0.224041 0.219579 0.219143 0.288820 0.219685 0.220506 0.287249 0.327613 0.334182 0.00000 -1.65599703e+00 -1.91074784e-01 3.84592796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2091 -0.4857 0.9775 4.3484 -138.1812 -129.5981 -154.7210 0.5572 -7.0238 -2.0459 2.6522 11.2353 -13.8875 0.5572 -7.0238 -2.0459 -234.0541 37.9175 -1.1702 -58.9709 2.5480 40.2704 -16.8047 1.5461 15.7845 -35.3232 -18412.8135 -1653.6429 -696.3774 -73.5118 -199.7012 -304.6703 71.9284 -34.6061 28.9371 -2968.1234 -3561.8789 -426.3316 -56.7972 -88.3897 -55.6856 0 -1083.9322561 7.845E-9 1.971E-5 1.9718558,8.3531744,-10.3250303,0.4142787,-5.2219931,-1.5211118 C01 [X(C18H27N7)] -1.655997 -0.1910748 0.3845928 @ -0.000018238 0.000016786 0.000080229 0.000005154 -0.000054427 0.000029846 0.000003953 0.000021802 0.000001099 -0.000042926 0.000035979 0.000009971 -0.000053693 -0.000000472 0.000009630 -0.000024389 -0.000044843 -0.000000544 -0.000010275 -0.000016919 -0.000029436 -0.000003539 -0.000000576 -0.000010449 0.000000212 0.000004225 -0.000038082 -0.000006684 0.000025394 0.000000066 -0.000026988 0.000023697 -0.000024456 0.000001926 -0.000019113 -0.000013487 -0.000004482 -0.000024195 -0.000067224 0.000018246 -0.000033391 -0.000013889 -0.000002950 0.000035533 0.000028908 0.000019013 -0.000049091 0.000025393 0.000047978 0.000002489 -0.000003468 -0.000018192 0.000050840 0.000012069 -0.000017898 0.000025000 -0.000009644 0.000023473 -0.000001481 -0.000018477 0.000013203 -0.000023682 0.000004531 0.000011802 0.000040149 0.000000436 0.000054635 0.000022872 0.000044495 0.000017324 -0.000019202 -0.000014777 0.000014755 -0.000007935 -0.000013122 -0.000004519 -0.000001299 0.000000523 0.000008947 -0.000003563 -0.000005774 0.000002077 0.000000874 -0.000008284 0.000003152 -0.000005803 0.000000540 -0.000009849 0.000009427 -0.000013782 -0.000004804 -0.000023304 0.000004061 0.000025533 -0.000007805 0.000026690 -0.000002724 0.000002808 -0.000000171 -0.000004294 0.000004047 0.000002313 -0.000008102 0.000005980 -0.000010693 -0.000003549 0.000018143 0.000002485 -0.000009361 -0.000004528 0.000000068 -0.000003394 0.000002420 -0.000002825 0.000005316 -0.000000989 -0.000005916 -0.000003814 0.000004876 0.000005321 -0.000000162 -0.000010393 -0.000010156 0.000001436 -0.000001287 0.000000710 -0.000000334 0.000002078 -0.000003227 -0.000001311 0.000003232 0.000005513 0.000006707 0.000005806 -0.000001314 0.000001376 -0.000003085 0.000000722 -0.000002763 -0.000013937 -0.000002575 0.000010511 0.000003799 0.000003256 0.000000469 0.000013606 0.000002683 -0.000017886 0.000002068 0.000003288 0.000017873 -0.000002900 0.000003843 -0.000007950 -0.000009710 0.000013087 314.2394999999998 AuxInfo=1/0/N:15,24,25,21,19,20,17,18,8,9,10,11,12,13,14,16,23,22,7,4,3,6,5,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2/rA:52NNN2N2NN2NCCCCCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1;s12;s2;s13;s3s4s13;s14;s14;s17;s18;s19s20;s3s5s6;s4s6s7;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000201960 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H27N7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 314.2394999999998 0 1 AuxInfo=1/0/N:15,24,25,21,19,20,17,18,8,9,10,11,12,13,14,16,23,22,7,4,3,6,5,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2/rA:52NNN2N2NN2NCCCCCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1;s12;s2;s13;s3s4s13;s14;s14;s17;s18;s19s20;s3s5s6;s4s6s7;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4546.inp" -scrdir="/scratch/" chk=000201960-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 000201960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000109 0.000034 0.081832 0.023941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.085903e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2084.1720233206 304 708 304 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C18H27N7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2394999999998 AuxInfo=1/0/N:15,24,25,21,19,20,17,18,8,9,10,11,12,13,14,16,23,22,7,4,3,6,5,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2/rA:52NNN2N2NN2NCCCCCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1;s12;s2;s13;s3s4s13;s14;s14;s17;s18;s19s20;s3s5s6;s4s6s7;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091999 0.0663434 0.0623852 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= 20910 NPrTT= 105717 LenC2= 15985 LenP2D= 48620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.56D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 280 281 283 283 283 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1083.50925285601 -1083.61904240218 -0.109789546167 -1083.89941705955 -0.280374657372 -1083.90664864985 -0.007231590298 -1083.93000593170 -0.023357281855 -1083.93210014554 -0.002094213835 -1083.93216296613 -0.000062820592 -1083.93218401347 -0.000021047342 -1083.93224562202 -0.000061608547 -1083.93224963454 -0.000004012523 -1083.93224813273 0.000001501815 -1083.93225027355 -0.000002140828 -1083.93225035223 -0.000000078672 -1083.93225035352 -0.000000001298 -1083.93225035389 -0.000000000365 -1083.93225035397 -0.000000000083 -1083.93225035 16 1.078584474693e+03 -6.690072784896e+03 2.443384036528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523268 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= 630000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 5.15D+02 1.31D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.75D+02 2.23D+00. 156 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 5.50D-01 7.59D-02. 156 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.68D-04 1.16D-03. 87 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 3.24D-08 2.25D-05. 9 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 3.58D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.43D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 722 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.300 -12.710 256.954 -6.401 5.255 157.258 527.763 -30.764 514.202 -14.900 15.511 268.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6309.100S Wed Nov 8 15:13:42 2017 -14.03421 -14.01827 -14.00619 -13.98969 -13.98716 -13.98506 -13.98484 -10.00522 -10.00149 -9.96709 -9.93435 -9.92379 -9.92318 -9.92258 -9.92163 -9.91816 -9.91674 -9.91301 -9.89812 -9.89286 -9.89255 -9.88865 -9.88766 -9.88415 -9.86778 -0.93952 -0.88222 -0.86647 -0.84831 -0.82921 -0.80416 -0.78032 -0.75314 -0.71104 -0.69548 -0.67124 -0.66010 -0.65755 -0.64562 -0.62377 -0.59893 -0.58613 -0.57996 -0.55897 -0.53160 -0.52742 -0.51570 -0.51294 -0.48995 -0.47787 -0.47310 -0.44666 -0.44076 -0.43003 -0.42611 -0.42141 -0.41658 -0.41058 -0.40480 -0.39888 -0.39404 -0.38852 -0.38005 -0.37411 -0.36842 -0.36340 -0.35769 -0.35656 -0.35587 -0.34617 -0.33865 -0.33344 -0.32007 -0.31422 -0.31271 -0.30920 -0.30621 -0.30510 -0.30043 -0.29879 -0.28848 -0.28347 -0.27544 -0.26731 -0.23779 -0.21145 -0.21136 -0.20347 -0.20054 -0.19124 -0.16521 -0.15494 -0.05020 -0.03018 -0.02378 -0.01135 0.06765 0.07925 0.08166 0.08323 0.08358 0.09408 0.09747 0.09926 0.10123 0.10397 0.11205 0.11394 0.11458 0.12468 0.12742 0.12970 0.13807 0.14035 0.14418 0.14816 0.14976 0.15455 0.15678 0.16180 0.16821 0.17028 0.17211 0.17469 0.17747 0.18027 0.18324 0.18641 0.18983 0.19339 0.19595 0.20222 0.20333 0.20978 0.21142 0.21302 0.21795 0.22745 0.23479 0.23637 0.23854 0.24223 0.24934 0.25081 0.26710 0.27348 0.27545 0.27859 0.28297 0.28560 0.29253 0.29377 0.29910 0.30144 0.30538 0.31167 0.31511 0.32085 0.32406 0.33046 0.33525 0.33968 0.34800 0.35312 0.36152 0.36315 0.36781 0.36926 0.37306 0.37778 0.38666 0.38804 0.39593 0.39706 0.40498 0.40764 0.41431 0.41703 0.41922 0.42723 0.43290 0.43807 0.44365 0.44689 0.45368 0.45687 0.46691 0.46956 0.48276 0.48729 0.49363 0.50318 0.50429 0.51549 0.51877 0.53012 0.53067 0.55751 0.56166 0.56648 0.59013 0.59905 0.60268 0.60550 0.62545 0.63912 0.64527 0.64949 0.65714 0.66487 0.66699 0.68052 0.70074 0.71108 0.72328 0.73804 0.75166 0.77197 0.77713 0.78609 0.81866 0.83845 0.84508 0.85485 0.85949 0.87490 0.88631 0.89476 0.91977 0.92482 0.92919 0.93516 0.94050 0.94560 0.95325 0.96136 0.96978 0.98671 1.00367 1.01155 1.02043 1.02292 1.03082 1.04462 1.06605 1.06855 1.08654 1.09008 1.10061 1.11163 1.11441 1.12993 1.13843 1.14949 1.15483 1.16479 1.16727 1.17184 1.17854 1.18644 1.20731 1.21646 1.23465 1.26720 1.28381 1.29751 1.30550 1.32181 1.33841 1.34835 1.37504 1.40688 1.46017 1.49676 1.50318 1.53482 1.54316 1.57373 1.61254 22.31261 22.42791 22.46204 22.47892 22.52764 22.55024 22.56573 22.56998 22.58503 22.58826 22.61369 22.63150 22.65232 22.65373 22.68371 22.69657 22.71638 22.78783 31.45356 31.48847 31.52123 31.55501 31.55872 31.57646 31.59869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 N N N N N 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 -0.080592 -0.175030 -0.138743 -0.105663 -0.130435 -0.141517 -0.585494 -0.360964 -0.355998 -0.408930 -0.383961 -0.388184 -0.141383 0.470782 -0.736189 0.062053 -0.378101 -0.381414 -0.235007 -0.226974 -0.270470 0.161245 -0.004344 -0.628720 -0.626864 0.187726 0.210261 0.209458 0.183087 0.209838 0.213881 0.202749 0.214262 0.199040 0.223326 0.234844 0.242455 0.215164 0.224757 0.230405 0.214748 0.216826 0.217154 0.224057 0.219611 0.219154 0.288847 0.219686 0.220512 0.287245 0.327614 0.334188 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N N N N C C C C C C C C C C C C C C C C C C -0.080592 -0.175030 -0.138743 -0.105663 -0.130435 -0.141517 0.076308 0.037023 0.036547 0.014789 0.033051 0.034183 0.093462 0.470782 -0.053813 0.062053 -0.147696 -0.166666 -0.018181 -0.009820 -0.046413 0.161245 -0.004344 0.098892 0.100579 0.00000 1.65873762e+00 -1.88580108e-01 -3.73323771e-01 3.57300068e+02 -1.27102442e+01 2.56953745e+02 -6.40087144e+00 5.25548860e+00 1.57258109e+02 -0.0008 -0.0002 0.0006 2.7604 4.3656 10.2708 13.7444 18.8041 27.8142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4802 18.6667 26.7393 46.1427 54.1008 60.8645 83.9164 94.1094 109.6349 132.1518 133.7393 143.0465 159.9542 180.7864 190.8764 199.1531 219.2930 227.0937 244.5832 249.4006 263.7057 288.2879 312.2782 322.3238 343.8975 355.3769 387.6015 405.3928 409.3354 432.8310 465.1908 478.4086 480.4607 514.0503 518.2346 526.0253 549.6671 554.5006 593.0735 614.0232 617.4385 668.9753 690.5216 703.6177 715.2360 717.3487 755.3251 783.4981 813.1617 817.8523 843.2858 849.3802 871.5422 878.6403 900.7910 906.0131 924.5472 955.0928 961.1970 965.5533 974.6107 977.3771 997.1147 1006.1646 1032.1489 1037.3032 1053.2180 1056.0198 1063.4928 1085.1755 1087.9570 1090.3740 1100.5184 1106.9625 1115.7879 1142.6468 1150.9607 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