Gaussian 09 GINC-KIMIK2032 CBGUSER 000266166 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 290.2527999999998 0 1 AuxInfo=1/0/N:20,21,22,23,24,14,17,15,18,16,19,8,11,9,12,10,13,3,7,4,5,6,2,1/E:(1,2)(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3/rA:49NCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s1;s1;s14s17;s15s18;s16s19;s3;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26824.inp" -scrdir="/scratch/" chk=000266166.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 000266166 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 24 7 20 21 3 4 5 6 7 25 26 8 11 9 12 10 13 27 28 14 29 15 30 16 31 17 32 18 33 19 34 22 35 23 36 24 37 22 38 23 39 24 40 41 42 43 44 45 46 47 48 49 1.5013 1.4937 1.4936 1.5557 1.5313 1.5368 1.5322 1.5388 1.1089 1.11 1.4065 1.4022 1.4044 1.4036 1.408 1.4007 1.1102 1.1132 1.3957 1.0906 1.3971 1.0904 1.3948 1.0904 1.3987 1.0904 1.3976 1.0902 1.3997 1.0899 1.3991 1.0888 1.398 1.0887 1.3997 1.0887 1.3967 1.0887 1.3975 1.0887 1.3958 1.0885 1.1023 1.0994 1.1018 1.1019 1.0997 1.1015 1.0875 1.0875 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 20 3 3 3 4 4 5 2 2 2 7 7 25 2 2 8 2 2 9 2 2 10 1 1 1 3 3 27 4 4 14 5 5 15 6 6 16 4 4 17 5 5 18 6 6 19 8 8 22 9 9 23 10 10 24 11 11 22 12 12 23 13 13 24 1 1 1 41 41 42 1 1 1 44 44 45 14 14 17 15 15 18 16 16 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 20 21 21 4 5 6 5 6 6 7 25 26 25 26 26 8 11 11 9 12 12 10 13 13 3 27 28 27 28 28 14 29 29 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 22 35 35 23 36 36 24 37 37 22 38 38 23 39 39 24 40 40 41 42 43 42 43 43 44 45 46 45 46 46 17 47 47 18 48 48 19 49 49 110.6001 111.1559 110.0954 105.7027 109.5975 113.2871 111.8688 112.4393 104.069 113.7024 109.9847 109.1777 109.997 108.7 104.894 119.3323 121.7265 118.8258 120.8403 120.3509 118.7435 119.1183 122.2093 118.6166 108.2357 113.3692 109.1954 110.8235 109.1163 106.0191 120.5812 119.8719 119.5469 120.5717 120.2855 119.1428 120.738 119.7512 119.5104 120.472 120.4736 119.0536 120.6109 120.2313 119.1564 120.6014 120.5632 118.8344 120.2234 119.8127 119.9637 120.3006 119.7351 119.9641 120.1976 119.8613 119.9406 120.3526 119.6439 120.0033 120.2695 119.7294 120.0008 120.3719 119.6286 119.9991 108.8526 115.0311 108.9971 108.4915 106.8741 108.2929 108.9094 114.9531 109.0486 108.2831 106.9411 108.4135 119.5253 120.1816 120.2926 119.4893 120.2477 120.2625 119.4651 120.181 120.353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 21 21 21 7 7 7 21 21 21 7 7 7 20 20 20 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 25 25 25 26 26 26 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 4 4 29 29 5 5 30 30 6 6 31 31 4 4 32 32 5 5 33 33 6 6 34 34 8 8 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 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 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 20 20 20 20 20 20 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 24 3 27 28 3 27 28 41 42 43 41 42 43 44 45 46 44 45 46 7 25 26 7 25 26 7 25 26 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 1 27 28 1 27 28 1 27 28 14 29 14 29 17 32 17 32 15 30 15 30 18 33 18 33 16 31 16 31 19 34 19 34 22 35 22 35 23 36 23 36 24 37 24 37 22 38 22 38 23 39 23 39 24 40 24 40 17 47 17 47 18 48 18 48 19 49 19 49 14 47 14 47 15 48 15 48 16 49 16 49 -152.9013 83.7247 -34.2284 84.4804 -38.8936 -156.8468 61.5844 -60.3759 177.8125 -175.1808 62.8589 -58.9528 -176.4997 61.8222 -60.1319 60.5911 -61.0871 176.9589 -52.3765 -176.2293 69.185 -173.0942 63.0529 -51.5328 71.1739 -52.679 -167.2646 -73.9401 102.107 45.2868 -138.6661 161.9759 -21.977 147.3299 -35.6458 30.428 -152.5477 -91.2137 85.8107 -171.5291 11.2261 -51.7585 130.9967 69.5035 -107.7413 -172.2708 -47.3723 69.0061 -48.4247 76.4739 -167.1477 65.9022 -169.1993 -52.8209 177.6771 -2.3167 1.5146 -178.4792 -177.6473 2.0246 -1.5807 178.0911 178.3765 -1.5958 1.3052 -178.6671 -178.4231 1.1446 -1.337 178.2307 -178.3836 1.3812 -1.0391 178.7257 178.333 -1.2981 1.0749 -178.5562 -0.5155 179.6532 179.4784 -0.353 -0.4488 179.702 179.5238 -0.3254 0.3394 -179.9322 -179.4259 0.3025 0.6526 -179.4955 -179.0238 0.828 0.5122 -179.6908 -179.06 0.7369 -0.4156 179.8156 179.2219 -0.547 -0.4375 179.8097 179.3936 -0.3592 -0.3977 179.8858 179.4511 -0.2654 0.3397 -179.9888 -179.3885 0.283 0.3703 -179.8772 -179.481 0.2715 0.3663 -179.9171 -179.43 0.2865 -0.3031 -179.9741 179.4648 -0.2061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 17063 LenP2D= 53815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.30D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00326 0.00402 0.00452 0.00509 0.00534 0.00998 0.01369 0.01518 0.01670 0.01731 0.01846 0.02028 0.02044 0.02053 0.02077 0.02080 0.02084 0.02101 0.02104 0.02107 0.02112 0.02116 0.02118 0.02120 0.02120 0.02121 0.02122 0.02122 0.02125 0.02126 0.02134 0.02141 0.02207 0.02246 0.02436 0.03681 0.04548 0.04720 0.05250 0.06387 0.06633 0.06819 0.06874 0.07083 0.07271 0.07397 0.08724 0.09166 0.12516 0.12864 0.14465 0.15862 0.15916 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16012 0.16024 0.16053 0.16058 0.16128 0.17167 0.17974 0.19179 0.19517 0.21808 0.21993 0.22000 0.22002 0.22010 0.22022 0.22222 0.23355 0.23587 0.24273 0.24814 0.25532 0.27300 0.28038 0.28681 0.29468 0.30281 0.31075 0.31431 0.31947 0.32566 0.32594 0.32676 0.32964 0.33172 0.33448 0.33461 0.33474 0.33549 0.33729 0.33820 0.34562 0.34753 0.34799 0.34921 0.34933 0.34955 0.34960 0.34962 0.34964 0.34978 0.35027 0.35107 0.35109 0.35187 0.35412 0.36803 0.41453 0.41495 0.41701 0.41830 0.41917 0.42951 0.44423 0.45124 0.45279 0.45545 0.45613 0.45742 0.45957 0.45998 0.46090 0.46232 0.46282 0.48122 RFO step: Lambda=-7.88271400D-08. 1 2 0.00123489 0.00000065 0.00000038 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.80586 2.79273 2.78996 2.97316 2.93651 2.95407 2.94563 2.92206 2.08635 2.08773 2.68682 2.67764 2.68353 2.68269 2.68747 2.67811 2.11593 2.08683 2.66539 2.07160 2.66834 2.06973 2.66334 2.07008 2.67328 2.06832 2.66877 2.06852 2.67364 2.06623 2.67419 2.07130 2.67006 2.07140 2.67390 2.07115 2.66862 2.07139 2.67005 2.07143 2.66648 2.07153 2.08673 2.11704 2.08865 2.08786 2.11955 2.08632 2.07084 2.07066 2.07063 1.95669 1.98130 1.94306 1.84971 1.90881 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0.00007 0.00023 0.00021 -0.00039 -0.00040 -0.00020 -0.00018 0.00043 0.00045 0.00004 0.00021 -0.00019 -0.00002 -0.00010 -0.00003 0.00014 0.00020 -0.00015 -0.00008 0.00004 0.00011 0.00014 0.00014 -0.00006 -0.00005 0.00010 0.00013 0.00012 0.00015 0.00011 0.00019 -0.00006 0.00002 -0.00001 -0.00001 -0.00008 -0.00007 -0.00018 -0.00012 -0.00020 -0.00014 -0.00001 -0.00003 -0.00008 -0.00009 0.00003 0.00002 0.00003 0.00002 0.00016 0.00005 0.00012 0.00002 0.00002 0.00006 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00012 -0.00001 -0.00017 -0.00007 -0.00007 -0.00011 -0.00005 -0.00009 0.00000 0.00001 0.00002 0.00002 2.80595 2.79282 2.79003 2.97318 2.93663 2.95408 2.94564 2.92205 2.08631 2.08771 2.68685 2.67764 2.68350 2.68272 2.68747 2.67812 2.11594 2.08682 2.66538 2.07159 2.66837 2.06971 2.66332 2.07007 2.67328 2.06831 2.66873 2.06851 2.67364 2.06622 2.67419 2.07130 2.67001 2.07140 2.67389 2.07114 2.66859 2.07139 2.67006 2.07142 2.66645 2.07153 2.08669 2.11709 2.08863 2.08782 2.11960 2.08629 2.07083 2.07065 2.07062 1.95671 1.98125 1.94299 1.84968 1.90876 1.96692 1.94582 1.95806 1.83621 2.01323 1.91382 1.89014 1.91113 1.87726 1.85093 2.08070 2.13972 2.05742 2.12118 2.10598 2.05309 2.08245 2.14743 2.05200 1.95120 1.94804 1.87651 1.93203 1.89596 1.85596 2.11656 2.08455 2.08207 2.11711 2.08846 2.07750 2.12009 2.08534 2.07772 2.11317 2.08835 2.08167 2.11694 2.09798 2.06822 2.11594 2.10227 2.06497 2.09844 2.08868 2.09607 2.10089 2.08644 2.09586 2.09885 2.08801 2.09630 2.10167 2.08608 2.09541 2.10106 2.08696 2.09516 2.10225 2.08584 2.09509 1.91421 1.98115 1.91317 1.88484 1.88567 1.88220 1.91152 1.97278 1.93166 1.88394 1.87412 1.88662 2.07899 2.10170 2.10249 2.07724 2.10318 2.10277 2.07722 2.10301 2.10294 -2.75816 1.35031 -0.67871 1.30461 -0.87011 -2.89913 0.98513 -1.12473 3.05273 -3.05729 1.11603 -0.98969 -3.09518 1.08681 -1.03222 0.96044 -1.14075 3.02340 -0.87230 -3.03919 1.23167 -2.97189 1.14439 -0.86793 1.27557 -0.89133 -2.90365 -1.21438 1.81385 0.86093 -2.39403 2.91536 -0.33960 2.54416 -0.68166 0.50444 -2.72139 -1.62213 1.43523 -3.08010 0.11763 -0.99396 2.20377 1.12464 -1.96081 -3.03230 -0.84869 1.18298 -0.86400 1.31962 -2.93190 1.13991 -2.95966 -0.92799 3.04916 -0.09686 0.01559 -3.13043 -3.04660 0.09477 -0.01694 3.12444 3.06999 -0.08809 0.01018 3.13528 -3.07180 0.05992 -0.01124 3.12048 -3.09344 0.03799 -0.00493 3.12649 3.08759 -0.05134 0.00122 -3.13772 -0.00473 3.13739 3.14129 0.00021 -0.00400 3.13796 -3.12920 0.01276 0.00448 3.13903 -3.12698 0.00756 0.00750 -3.13916 -3.13388 0.00265 0.00614 -3.13963 -3.12575 0.01167 0.00297 -3.13919 -3.14123 -0.00020 -0.00518 3.13944 3.13589 -0.00268 -0.00147 3.14151 3.13976 -0.00044 -0.00018 3.13671 -3.13469 0.00219 0.00383 -3.14079 -3.13268 0.00589 0.00041 3.14062 -3.13698 0.00322 -0.00348 -3.14037 3.13869 0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.004491 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.347824e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 24 7 20 21 3 4 5 6 7 25 26 8 11 9 12 10 13 27 28 14 29 15 30 16 31 17 32 18 33 19 34 22 35 23 36 24 37 22 38 23 39 24 40 41 42 43 44 45 46 47 48 49 1.4848 1.4778 1.4764 1.5733 1.5539 1.5632 1.5588 1.5463 1.104 1.1048 1.4218 1.4169 1.4201 1.4196 1.4221 1.4172 1.1197 1.1043 1.4105 1.0962 1.412 1.0953 1.4094 1.0954 1.4146 1.0945 1.4122 1.0946 1.4148 1.0934 1.4151 1.0961 1.4129 1.0961 1.415 1.096 1.4122 1.0961 1.4129 1.0962 1.411 1.0962 1.1042 1.1203 1.1053 1.1049 1.1216 1.104 1.0958 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 20 3 3 3 4 4 5 2 2 2 7 7 25 2 2 8 2 2 9 2 2 10 1 1 1 3 3 27 4 4 14 5 5 15 6 6 16 4 4 17 5 5 18 6 6 19 8 8 22 9 9 23 10 10 24 11 11 22 12 12 23 13 13 24 1 1 1 41 41 42 1 1 1 44 44 45 14 14 17 15 15 18 16 16 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 20 21 21 4 5 6 5 6 6 7 25 26 25 26 26 8 11 11 9 12 12 10 13 13 3 27 28 27 28 28 14 29 29 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 22 35 35 23 36 36 24 37 37 22 38 38 23 39 39 24 40 40 41 42 43 42 43 43 44 45 46 45 46 46 17 47 47 18 48 48 19 49 49 112.1104 113.5202 111.3289 105.9808 109.3666 112.6903 111.4836 112.1859 105.2147 115.3405 109.6604 108.2944 109.501 107.567 106.0473 119.2139 122.5917 117.8846 121.5259 120.6703 117.6346 119.3176 123.034 117.5735 111.8008 111.6196 107.5189 110.6924 108.6267 106.3342 121.268 119.4371 119.2944 121.3011 119.6603 119.0319 121.4706 119.4846 119.0422 121.0739 119.6546 119.2715 121.2907 120.2074 118.4996 121.2335 120.4513 118.3151 120.2313 119.6727 120.096 120.3715 119.545 120.0835 120.2553 119.6335 120.11 120.4163 119.5248 120.0583 120.382 119.5732 120.0444 120.45 119.5101 120.0399 109.6759 113.5109 109.6164 107.9954 108.0369 107.8454 109.5266 113.0339 110.6737 107.9421 107.374 108.0957 119.1183 120.4181 120.4633 119.0171 120.503 120.4799 119.0163 120.4939 120.4892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 20 21 21 21 7 7 7 21 21 21 7 7 7 20 20 20 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 25 25 25 26 26 26 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 4 4 29 29 5 5 30 30 6 6 31 31 4 4 32 32 5 5 33 33 6 6 34 34 8 8 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 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 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 20 20 20 20 20 20 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 3 27 28 3 27 28 41 42 43 41 42 43 44 45 46 44 45 46 7 25 26 7 25 26 7 25 26 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 1 27 28 1 27 28 1 27 28 14 29 14 29 17 32 17 32 15 30 15 30 18 33 18 33 16 31 16 31 19 34 19 34 22 35 22 35 23 36 23 36 24 37 24 37 22 38 22 38 23 39 23 39 24 40 24 40 17 47 17 47 18 48 18 48 19 49 19 49 14 47 14 47 15 48 15 48 16 49 16 -157.9878 77.4089 -38.8444 74.7844 -49.8189 -166.0722 56.4613 -64.4266 174.9206 -175.1454 63.9666 -56.6862 -177.3399 62.2654 -59.146 55.0256 -65.3691 173.2195 -49.9757 -174.1297 70.5747 -170.2718 65.5741 -49.7214 73.0821 -51.072 -166.3675 -69.5214 103.947 49.387 -137.1446 167.1027 -19.4288 145.7103 -39.1295 28.8408 -155.999 -93.0019 82.1583 -176.5467 6.6811 -57.0233 126.2045 64.3623 -112.4099 -173.7416 -48.6231 67.7722 -49.5041 75.6144 -167.9903 65.3124 -169.5692 -53.1739 174.6911 -5.5617 0.9157 -179.337 -174.5459 5.4406 -0.9951 178.9914 175.8953 -5.0592 0.5938 179.6393 -175.9957 3.435 -0.652 178.7787 -177.2325 2.1808 -0.2851 179.1282 176.8981 -2.9498 0.0731 -179.7749 -0.2765 179.7513 179.9759 0.0036 -0.2353 179.7812 -179.2866 0.7299 0.2573 179.8533 -179.1585 0.4375 0.44 -179.8535 -179.5466 0.16 0.3523 -179.8859 -179.0878 0.674 0.168 -179.8637 -179.9809 -0.0126 -0.3058 179.8736 179.6664 -0.1543 -0.0853 179.9922 179.8981 -0.0244 -0.0095 179.7212 -179.6036 0.1271 0.2258 -179.9536 -179.4791 0.3415 0.0278 179.9504 -179.7329 0.1897 -0.1995 -179.9302 179.8324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2527999999998 AuxInfo=1/0/N:20,21,22,23,24,14,17,15,18,16,19,8,11,9,12,10,13,3,7,4,5,6,2,1/E:(1,2)(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3/rA:49NCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s1;s1;s14s17;s15s18;s16s19;s3;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.876227 0.000000 2.463240 1.555675 0.000000 4.308265 1.531347 2.460621 0.000000 4.987714 1.536759 2.526952 2.541611 0.000000 4.487490 1.532233 2.579257 2.546372 2.419537 0.000000 1.501279 2.590871 1.538795 2.885105 3.919918 3.227169 0.000000 4.830254 2.536459 3.115673 1.406532 2.979340 3.831616 3.624126 0.000000 6.224063 2.558644 3.781138 2.917354 1.404373 3.263652 5.048115 3.034923 0.000000 5.812424 2.535676 3.879964 3.035067 3.027199 1.407959 4.462689 4.268607 3.295584 0.000000 4.752217 2.563094 3.413098 1.402184 3.752696 2.904874 3.279605 2.417903 4.004333 3.054931 0.000000 5.147606 2.551762 2.896626 3.804434 1.403585 3.204579 4.421508 4.148616 2.416222 3.983739 5.029782 0.000000 4.231789 2.568609 2.915247 3.715880 3.426177 1.400734 3.298292 4.998404 4.478371 2.415272 3.946340 3.750788 0.000000 5.679836 3.827554 4.351146 2.433901 4.327378 4.965375 4.523420 1.395717 4.148869 5.207162 2.792991 5.524801 6.142153 0.000000 7.339154 3.845367 4.902354 4.290562 2.433077 4.453127 6.284403 4.204582 1.397065 4.392982 5.384788 2.790188 5.537515 5.217913 0.000000 6.701073 3.828065 5.011923 4.367062 4.277140 2.436263 5.444086 5.637326 4.519261 1.394822 4.144637 5.023744 2.792003 6.502335 5.439775 0.000000 5.615611 3.846412 4.570297 2.431362 4.892527 4.293001 4.254367 2.789964 4.902287 4.270944 1.398673 6.214546 5.323979 2.415397 6.207698 5.263244 0.000000 6.452490 3.841417 4.258445 4.936854 2.433290 4.410845 5.793887 5.067173 2.790865 4.930762 6.185513 1.397552 4.968771 6.366382 2.414747 5.866211 7.288395 0.000000 5.390556 3.852149 4.311521 4.866890 4.570562 2.432523 4.541359 6.210795 5.444222 2.787852 4.840341 4.843725 1.399655 7.275026 6.401689 2.414400 6.149640 5.900672 0.000000 1.493743 5.021645 3.744517 5.082408 6.238262 5.638606 2.462346 5.465024 7.365306 6.857995 5.262925 6.538038 5.434317 6.003312 8.539587 7.720546 5.821745 7.838054 6.491532 0.000000 1.493624 4.481784 3.169310 5.242859 5.521986 4.675471 2.470487 5.989547 6.864609 6.023644 5.613515 5.451453 3.970956 6.953331 7.916140 6.664135 6.634754 6.728890 4.890477 2.448533 0.000000 6.037974 4.345912 4.959597 2.815571 5.129638 5.156129 4.797755 2.423062 4.966126 5.211857 2.425169 6.426821 6.283331 1.399054 6.139566 6.346678 1.396717 7.370858 7.254086 6.176160 7.247907 0.000000 7.442117 4.353093 5.099954 5.137863 2.816724 4.930170 6.603821 5.094366 2.424277 5.108944 6.339047 2.423872 5.750335 6.239134 1.398024 6.056182 7.290697 1.397507 6.608425 8.752158 7.863082 7.251607 0.000000 6.526107 4.349935 5.191414 5.135858 4.923157 2.818465 5.480998 6.484307 5.468507 2.422503 4.927233 5.396167 2.425465 7.435148 6.367077 1.399665 6.127548 6.305982 1.395807 7.563429 6.185344 7.286149 6.750826 0.000000 2.616989 2.197516 1.108940 3.441485 2.796013 2.782473 2.182828 4.137926 4.186572 4.160402 4.352918 2.654365 2.678202 5.423898 5.131241 5.116746 5.591464 3.982316 4.008548 4.082313 2.815884 6.048083 5.055091 5.061620 0.000000 2.739531 2.187848 1.109985 2.761348 2.690651 3.512733 2.166839 2.881589 3.809910 4.705365 3.917631 2.932329 3.982183 4.089224 4.790026 5.933559 4.875747 4.127174 5.381492 3.885955 3.700992 4.952997 4.924161 6.220808 1.759141 0.000000 2.192829 2.766092 2.194299 3.079715 4.233338 2.854300 1.110168 4.129259 5.315756 3.986756 3.079787 4.824136 2.719655 4.966871 6.608691 4.765840 4.138375 6.220944 3.771926 2.961278 2.631158 4.977774 6.998853 4.681030 2.646753 3.092967 0.000000 2.142932 2.907974 2.174674 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2.185092 2.795128 5.192618 5.096507 3.430599 4.385939 3.944401 1.093402 6.358523 6.158273 3.907481 5.720005 5.242965 2.159813 4.654318 3.053397 6.591222 6.229814 3.429697 2.084519 3.610613 2.325540 3.779203 5.395718 5.465900 4.345982 3.918693 3.352094 0.000000 6.206347 4.739101 5.083906 3.455490 5.060578 6.019014 5.247311 2.172898 4.803675 6.370552 3.913079 6.182179 7.159991 1.096086 5.731938 7.703398 3.434231 6.930121 8.374437 6.465720 7.554558 2.181644 6.741642 8.621885 6.137987 4.612042 5.835010 4.366895 2.489468 4.197132 5.792673 5.007498 6.704826 7.271286 0.000000 8.390170 4.775725 5.929126 4.971560 3.454498 5.368518 7.255224 4.823191 2.172964 5.038515 5.930234 3.908695 6.593389 5.653315 1.096138 6.030569 6.625099 3.432305 7.382907 9.533715 8.982134 6.509000 2.179584 7.148021 6.254170 5.759727 7.592594 7.265178 4.423414 2.484093 4.275414 6.394626 5.002988 7.130885 5.910534 0.000000 7.882745 4.744480 6.051566 5.138938 5.025512 3.456320 6.585177 6.371615 5.040246 2.171430 4.832764 5.755463 3.910390 7.170195 5.780601 1.096005 5.842805 6.416081 3.432153 8.834369 7.948058 6.946388 6.435200 2.181589 6.164402 6.898888 5.947124 6.931189 6.894876 4.869303 2.483098 4.103517 6.110365 5.003468 8.160881 6.140874 0.000000 6.290896 4.778926 5.499011 3.451539 5.906682 4.971336 5.014932 3.908585 5.916126 4.896223 2.175092 7.249048 5.824723 3.434484 7.228701 5.678511 1.096134 8.357323 6.502649 6.336954 7.308805 2.178624 8.358280 6.444353 6.454384 5.908942 4.697548 4.325322 5.004793 5.083532 4.613222 2.489977 7.573261 6.253515 4.345884 7.498636 5.984791 0.000000 7.013233 4.765201 4.968413 5.985993 3.454381 5.239802 6.490916 6.172387 3.908380 5.748206 7.237623 2.173482 5.661320 7.506970 3.432055 6.562799 8.408930 1.096153 6.485257 8.444580 7.006253 8.535171 2.179172 6.906482 4.506875 4.801269 6.960356 7.052861 5.457127 5.003512 5.811741 7.440840 2.475577 5.677103 7.875525 4.344173 7.177506 9.360545 0.000000 5.694116 4.789861 4.967431 5.840425 5.579914 3.453236 5.077005 7.183172 6.589383 3.905725 5.795125 5.660349 2.175164 8.256536 7.510179 3.432510 7.081870 6.708704 1.096209 6.665582 5.010420 8.221129 7.572130 2.177468 4.489146 6.033633 4.275466 5.957055 7.523772 6.882128 5.001025 4.950720 5.184380 2.473433 9.264424 8.372167 4.344428 7.327659 7.053145 0.000000 2.121868 5.114721 3.960206 4.868772 6.323354 5.930452 2.682138 4.927380 7.306253 7.121637 5.074015 6.821774 5.935164 5.212842 8.525085 8.115322 5.353143 8.112409 7.099010 1.104248 3.393844 5.426926 8.892233 8.114000 4.536303 3.931840 3.270023 2.280115 5.181377 7.280263 7.444179 5.423330 6.406254 5.274217 5.653048 9.328176 9.056336 5.879544 8.648207 7.376044 0.000000 2.181746 5.395510 4.305949 5.381536 6.780984 5.747302 2.809981 5.874614 7.888132 6.930883 5.315339 7.228517 5.380226 6.290414 9.166149 7.661058 5.772028 8.603638 6.293356 1.120290 2.786889 6.250454 9.493056 7.387141 4.635655 4.696098 2.804607 2.887262 6.267629 7.884272 7.474846 5.297826 6.674406 4.665300 6.942650 10.026581 8.634699 6.084242 9.094980 6.362496 1.799661 0.000000 2.121884 5.986768 4.587753 6.139165 7.121624 6.613103 3.409795 6.354139 8.296995 7.932612 6.430844 7.312273 6.260934 6.849610 9.435981 8.784997 6.922976 8.580584 7.310766 1.105267 2.663649 7.128707 9.571449 8.517772 4.759967 4.639597 3.880658 3.555755 6.459556 8.454804 8.438029 6.589905 6.653246 5.372200 7.298836 10.347257 9.809285 7.418531 8.921709 7.339420 1.787953 1.798768 0.000000 2.119156 5.539082 4.081215 6.279087 6.473572 5.866262 3.422723 6.789346 7.838249 7.264065 6.770515 6.282723 5.155853 7.687272 8.834707 7.942267 7.673500 7.485569 6.070834 2.648710 1.104851 8.102898 8.689222 7.429676 3.676379 4.367388 3.734943 4.204867 6.742430 8.250312 7.966430 6.707625 5.380239 4.088269 8.270557 9.863959 9.031722 8.245404 7.617876 5.897419 3.644426 3.086068 2.391740 0.000000 2.175679 4.801959 3.664937 5.530856 5.977909 4.731018 2.810689 6.365626 7.310263 6.032157 5.744934 6.017807 3.836718 7.264786 8.433806 6.533271 6.729132 7.339289 4.580274 2.791448 1.121617 7.436561 8.456262 5.918583 3.331758 4.365849 2.564468 3.720294 6.559973 7.604363 6.844569 5.441705 5.207330 2.848739 8.040685 9.429739 7.607925 7.159355 7.624218 4.375830 3.810062 2.674062 3.121470 1.800615 0.000000 2.132955 4.152413 2.830416 5.199478 4.949872 4.365786 2.742853 5.875266 6.356687 5.765744 5.839653 4.665636 3.649404 6.990530 7.298916 6.447414 6.963608 5.881464 4.647978 3.400558 1.104032 7.484791 7.105902 5.984963 2.115926 3.329998 3.007296 3.779115 5.782938 6.867519 6.496612 5.719384 3.730562 2.578939 7.665931 8.353590 7.539213 7.620277 6.038276 4.606713 4.231403 3.820276 3.649850 1.779904 1.801709 0.000000 6.841144 5.506450 6.042515 3.956795 6.284603 6.309781 5.737619 3.444466 6.055424 6.401317 3.448000 7.607211 7.364114 2.184890 7.191874 7.487095 2.182715 8.542231 8.332398 6.796072 8.147165 1.095841 8.368958 8.395046 7.134828 5.987806 5.905187 4.767142 4.343253 5.181901 5.864030 4.343500 8.062571 7.629633 2.519590 7.309771 7.805452 2.516793 9.558067 9.205893 6.002586 6.878873 7.761202 8.949124 8.315064 8.455369 0.000000 8.604239 5.520964 6.251296 6.290196 3.959941 6.056160 7.774974 6.237281 3.445935 6.065128 7.468704 3.446077 6.915753 7.343679 2.183746 6.916517 8.418268 2.183496 7.674340 9.934125 8.894913 8.370462 1.095748 7.684129 6.169757 6.006878 8.213105 8.064068 5.551659 4.340361 5.690232 7.813157 4.334547 7.237885 7.574116 2.518574 7.207726 9.358496 2.517551 8.468455 9.917215 10.551519 10.563287 9.627333 9.462083 8.048145 9.276694 0.000000 7.605843 5.517521 6.327572 6.287434 6.062931 3.960509 6.622448 7.672025 6.595513 3.443942 5.993475 6.415484 3.447655 8.611122 7.385537 2.185467 7.154505 7.225834 2.181875 8.542173 7.230460 8.391737 7.683525 1.095728 6.104802 7.354714 5.786615 7.260917 8.143261 6.681877 4.339672 5.044533 6.343353 4.332538 9.657478 7.996594 2.520819 7.233708 7.730301 2.515757 9.050706 8.194946 9.376479 8.214828 6.648645 6.823507 9.304345 8.480590 0.000000 0.2433432 0.2026237 0.1786698 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= 282 282 282 282 282 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 16995 LenP2D= 53426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.22D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 49 MxSgA2= 49. 1 Closed 1 0 1 -944.471946130826 -944.620858092111 -0.148911961285 -944.844306787611 -0.223448695500 -944.841041646575 0.003265141037 -944.848738557788 -0.007696911214 -944.849724126059 -0.000985568271 -944.849753627575 -0.000029501516 -944.849758720874 -0.000005093299 -944.849856103802 -0.000097382928 -944.849856564616 -0.000000460814 -944.849856513620 0.000000050996 -944.849856807063 -0.000000293443 -944.849856816819 -0.000000009756 -944.849856817174 -0.000000000355 -944.849856817245 -0.000000000072 -944.849856817273 -0.000000000027 -944.849856817 16 9.406756953533e+02 -6.237748363840e+03 2.330055470134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.98156400e-01 -1.29461522e-01 2.49608067e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012044258 -0.004666730 0.015162336 -0.000346070 0.000383073 -0.005286028 0.000946495 -0.001196732 -0.003105928 0.006068486 -0.005902688 -0.000697997 -0.006425896 0.003436776 0.000450688 -0.003673913 0.004876829 -0.002095503 0.000860381 0.006896900 -0.011821066 0.001384495 0.000657865 -0.005923194 0.001765285 0.002560693 0.005801622 0.002907286 0.004034855 0.002062121 -0.003123693 -0.004956097 0.003740379 -0.003435156 -0.003989317 -0.003759628 -0.003777799 -0.002251331 -0.005529322 0.001085626 0.008658768 -0.004910571 0.005882847 0.004921114 0.005330221 0.005377619 0.001557282 0.007535615 -0.005368862 -0.001105967 0.008164786 0.001895749 -0.005488135 -0.007618933 -0.003736524 -0.008245614 -0.003777272 0.008781188 0.004240695 -0.012743279 0.006941674 0.010314821 -0.012379728 -0.002926341 0.008756395 0.005255829 0.009577784 0.000995881 -0.003828624 0.000778372 -0.008261610 0.006138191 -0.003440554 0.002185095 0.001844589 -0.001469422 -0.001429513 0.003348424 -0.002719042 -0.003510651 0.001038095 0.000058260 -0.004765991 -0.004259262 0.002141485 0.000044127 -0.002536302 -0.001221513 0.002265164 0.001447996 0.001154156 0.002185435 0.001241011 0.000647459 -0.002404936 0.000601365 -0.000714003 -0.001162107 -0.001939309 -0.001364049 -0.000489704 -0.001141808 0.000846764 0.004482432 -0.002023209 0.003398179 0.002818141 0.002513629 0.002723474 0.000406652 0.004156045 -0.002759461 -0.000404194 0.004229218 0.001396868 -0.002497194 -0.004206682 -0.002172063 -0.004593477 -0.001348464 0.000349714 0.001434997 0.001370154 -0.003900995 -0.004714350 0.009067810 -0.001712289 -0.001524151 -0.001752833 -0.001465294 -0.000401757 -0.001574422 -0.004753697 -0.002826993 0.009842676 0.001525617 -0.001854989 -0.000102874 -0.001708632 0.004744723 0.002915677 0.005342109 0.000538916 -0.002135241 0.000422153 -0.004753401 0.003239001 0.015162336 0.004636329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -944.858764332050 -944.858830217170 -0.000065885120 -944.858829901371 0.000000315799 -944.858830487709 -0.000000586338 -944.858830544083 -0.000000056375 -944.858830559488 -0.000000015405 -944.858830559854 -0.000000000366 -944.858830559934 -0.000000000080 -944.858830559960 -0.000000000026 -944.858830560 9 9.397339778084e+02 -6.187707116758e+03 2.305567080771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.03612 -0.02830 -0.00555 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.15939 0.83092 0.83109 0.73892 0.93900 0.96884 1.10014 0.10859 0.10678 0.29695 1.17434 0.81363 0.71204 0.69086 0.86180 0.85787 0.86539 -0.00341 -0.00448 -0.03190 1.17429 0.81404 0.72033 0.69145 0.85449 0.93189 0.87161 0.06481 0.23909 0.15916 1.17441 0.81383 0.74872 0.46668 0.79785 0.89585 0.88099 0.17003 -0.13859 -0.14893 1.17443 0.81382 0.74936 0.45265 0.87952 0.82916 0.85879 -0.09387 -0.00056 -0.07274 1.17441 0.81376 0.74718 0.47122 0.82351 0.88770 0.85983 0.04148 -0.12899 -0.04960 1.17433 0.81409 0.72662 0.67271 0.84610 0.94422 0.83739 0.05248 0.23958 0.09495 1.17436 0.81399 0.74988 0.54914 0.80440 0.91536 0.90090 0.21801 0.02402 0.23138 1.17437 0.81398 0.75073 0.56142 0.90762 0.83660 0.87547 0.01240 0.20645 0.25510 1.17436 0.81396 0.75157 0.55189 0.82507 0.92582 0.86893 0.19490 0.13292 0.10908 1.17437 0.81398 0.75076 0.56563 0.79275 0.94183 0.88492 0.18394 0.14750 0.12765 1.17436 0.81400 0.74997 0.56152 0.91816 0.83445 0.86749 0.06745 0.21798 0.16390 1.17436 0.81394 0.74989 0.57205 0.83267 0.90162 0.88606 0.23836 0.03273 0.20703 1.17441 0.81411 0.75280 0.54631 0.79035 0.93414 0.88280 0.18097 0.14670 0.04053 1.17441 0.81410 0.75345 0.53919 0.91501 0.82835 0.86347 0.09476 0.19329 0.08364 1.17440 0.81411 0.75313 0.53927 0.82446 0.90122 0.88223 0.19912 -0.01331 0.19082 1.17441 0.81411 0.75331 0.54044 0.79657 0.91293 0.89639 0.23194 -0.03899 0.17884 1.17441 0.81410 0.75337 0.53857 0.90451 0.82742 0.87377 0.00938 0.17339 0.18283 1.17441 0.81410 0.75266 0.53945 0.82226 0.91721 0.86713 0.17337 0.14763 0.05424 1.17431 0.81431 0.73461 0.68350 0.81310 0.92362 0.93456 0.11341 0.20814 0.22030 1.17430 0.81432 0.73334 0.69241 0.94386 0.80279 0.92740 0.22480 0.10167 0.21227 1.17442 0.81415 0.75388 0.54453 0.79482 0.92747 0.88158 0.20337 0.08756 0.06681 1.17441 0.81415 0.75433 0.54261 0.92264 0.82087 0.86094 0.14074 0.13261 0.08786 1.17441 0.81415 0.75402 0.54503 0.81692 0.91538 0.87233 0.14110 0.10163 0.11267 0.51931 0.28034 0.51310 0.24335 0.51300 0.27851 0.51562 0.24194 0.51611 0.22338 0.51618 0.22526 0.51730 0.23985 0.51524 0.22255 0.51829 0.26667 0.52018 0.23328 0.51646 0.25751 0.51670 0.25805 0.51654 0.25719 0.51639 0.25904 0.51652 0.26157 0.51667 0.26060 0.51376 0.25528 0.50916 0.30463 0.51341 0.26785 0.51306 0.26373 0.50799 0.30566 0.51583 0.26423 0.51600 0.25697 0.51609 0.25643 0.51608 0.25651 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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.080628 0.063858 -0.521157 0.339159 0.409446 0.359492 -0.402492 -0.381455 -0.394150 -0.348506 -0.383335 -0.369281 -0.408722 -0.263131 -0.259680 -0.265448 -0.259946 -0.251735 -0.262454 -0.619874 -0.627156 -0.248576 -0.251176 -0.247657 0.200358 0.243545 0.208484 0.242433 0.260511 0.258557 0.242844 0.262210 0.215036 0.246534 0.226032 0.225249 0.226271 0.224565 0.221905 0.222722 0.230960 0.186214 0.218743 0.223205 0.186351 0.219941 0.227034 0.227489 0.227413 0.00000 -2.44672959e-01 -1.35235670e-01 1.80923040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6219 -0.3437 0.4599 0.8464 -136.2447 -134.0166 -139.2585 3.3452 -0.7354 3.6198 0.2619 2.4900 -2.7519 3.3452 -0.7354 3.6198 44.7610 23.3136 40.6378 -8.7106 14.1799 -9.4173 23.0706 -14.4855 18.9745 -11.9368 -4319.6129 -3167.7617 -2541.2836 122.1880 -100.1602 17.1669 -79.7234 -120.8650 -1.5362 -1361.0429 -1105.3796 -936.7043 42.3870 -27.6947 -52.9915 0 -944.8588306 5.561E-9 1.471E-5 0.1947025,1.8512675,-2.0459701,2.4870937,-0.5467402,2.691258 C01 [X(C23H25N1)] -0.244673 -0.1352357 0.180923 @ 0.000010050 0.000011049 -0.000016363 0.000020406 -0.000037552 -0.000023442 -0.000007240 0.000004286 -0.000016738 -0.000062341 -0.000010226 -0.000006086 0.000007486 0.000006389 0.000063390 0.000031972 0.000002561 -0.000022092 0.000022811 0.000028064 -0.000000721 0.000005249 0.000029452 0.000019761 -0.000008266 -0.000000424 -0.000015017 -0.000003770 -0.000014480 0.000011011 0.000008580 0.000019218 0.000012014 0.000018399 -0.000007076 -0.000019394 0.000008075 -0.000010689 0.000011081 0.000005576 -0.000006707 0.000000807 0.000018662 -0.000013501 -0.000029860 -0.000007327 0.000002244 -0.000004910 -0.000000406 0.000014248 -0.000011666 -0.000020320 -0.000003253 0.000005404 0.000006679 0.000000167 0.000009283 -0.000004012 0.000029264 -0.000034246 0.000033219 -0.000009089 -0.000045467 -0.000004003 -0.000010458 0.000009524 -0.000001817 0.000021822 0.000021573 -0.000008483 0.000002748 -0.000005353 0.000010489 0.000003222 0.000020683 -0.000023632 -0.000002197 0.000006975 -0.000015384 -0.000003337 -0.000003665 -0.000003090 -0.000002706 -0.000013461 0.000002059 0.000000786 0.000007214 0.000003416 -0.000010330 -0.000002640 -0.000010131 0.000002150 -0.000007890 0.000008369 0.000006563 -0.000000685 -0.000000912 0.000007928 0.000004163 0.000006903 -0.000004566 0.000002675 -0.000003577 -0.000004026 0.000002048 -0.000002057 -0.000003552 0.000004818 -0.000005472 -0.000003368 -0.000002684 -0.000000463 -0.000002093 -0.000003848 0.000003928 0.000005563 0.000005211 0.000002693 0.000003012 0.000000027 -0.000001365 -0.000019044 0.000007402 -0.000020560 -0.000005899 0.000011556 -0.000000563 -0.000006767 0.000007743 0.000003926 0.000010226 0.000019921 -0.000008544 -0.000015871 0.000011426 -0.000008863 0.000001062 0.000011552 -0.000002774 -0.000006024 -0.000003938 -0.000004238 -0.000002835 0.000007582 0.000000664 0.000004049 -0.000004677 290.2527999999998 AuxInfo=1/0/N:20,21,22,23,24,14,17,15,18,16,19,8,11,9,12,10,13,3,7,4,5,6,2,1/E:(1,2)(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3/rA:49NCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s1;s1;s14s17;s15s18;s16s19;s3;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000266166 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 290.2527999999998 0 1 AuxInfo=1/0/N:20,21,22,23,24,14,17,15,18,16,19,8,11,9,12,10,13,3,7,4,5,6,2,1/E:(1,2)(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3/rA:49NCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s1;s1;s14s17;s15s18;s16s19;s3;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27632.inp" -scrdir="/scratch/" chk=000266166-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 000266166 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000074 0.042438 0.013116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.371952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1997.5471621614 290 676 290 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2527999999998 AuxInfo=1/0/N:20,21,22,23,24,14,17,15,18,16,19,8,11,9,12,10,13,3,7,4,5,6,2,1/E:(1,2)(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3/rA:49NCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s1;s1;s14s17;s15s18;s16s19;s3;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.936838 0.000000 2.510172 1.573330 0.000000 4.349198 1.553932 2.497254 0.000000 5.066536 1.563225 2.559339 2.576363 0.000000 4.569481 1.558759 2.607136 2.583360 2.480394 0.000000 1.484800 2.636068 1.546288 2.931002 3.971469 3.301033 0.000000 4.777736 2.567668 3.114856 1.421806 3.043086 3.893686 3.582101 0.000000 6.301266 2.604176 3.825173 2.958795 1.420063 3.359853 5.111081 3.121171 0.000000 5.931719 2.573545 3.927995 3.121231 3.049344 1.422149 4.589327 4.396248 3.367145 0.000000 4.838144 2.606620 3.485353 1.416945 3.799652 2.949921 3.389704 2.431812 4.050186 3.165153 0.000000 5.276192 2.592874 2.961980 3.868728 1.419621 3.243914 4.499108 4.246653 2.429408 3.951924 5.101662 0.000000 4.305695 2.616612 2.953991 3.743912 3.545367 1.417195 3.346464 5.042951 4.625034 2.428334 3.963196 3.873095 0.000000 5.591709 3.876958 4.357195 2.468345 4.410543 5.047173 4.472549 1.410466 4.262143 5.381668 2.817048 5.639420 6.186566 0.000000 7.446175 3.907097 4.972029 4.355768 2.468583 4.545912 6.367396 4.333754 1.412026 4.430384 5.442517 2.812619 5.697729 5.377773 0.000000 6.845560 3.884470 5.076292 4.462685 4.323328 2.470148 5.594451 5.775384 4.613998 1.409377 4.263079 5.003684 2.814458 6.689375 5.493350 0.000000 5.645851 3.904545 4.632117 2.465387 4.965537 4.360837 4.321678 2.812512 4.984863 4.431942 1.414642 6.311958 5.343561 2.437561 6.308127 5.435537 0.000000 6.599066 3.899636 4.341383 5.019878 2.468267 4.461210 5.886244 5.204724 2.812286 4.891300 6.266398 1.412250 5.105418 6.525654 2.435062 5.826105 7.404016 0.000000 5.496587 3.915575 4.367304 4.923199 4.688409 2.467705 4.630944 6.287011 5.601883 2.809575 4.890489 4.941412 1.414830 7.358776 6.561278 2.435178 6.207774 6.006684 0.000000 1.477848 5.076435 3.797439 5.127738 6.317639 5.687929 2.457744 5.427746 7.445417 6.959575 5.341860 6.668986 5.440372 5.920887 8.653487 7.836132 5.843888 7.993434 6.524928 0.000000 1.476382 4.522110 3.144332 5.292305 5.549766 4.780228 2.476685 5.931011 6.908059 6.171242 5.754328 5.481633 4.096593 6.881791 7.965883 6.862309 6.732614 6.763196 5.075172 2.439451 0.000000 5.993126 4.410935 4.998141 2.860960 5.221613 5.244325 4.799000 2.449877 5.080758 5.403943 2.453213 6.546355 6.321072 1.415121 6.287643 6.551887 1.412174 7.524066 7.333467 6.124572 7.251750 0.000000 7.584068 4.425401 5.190590 5.226596 2.864195 5.008746 6.704666 5.250445 2.451054 5.102310 6.418843 2.451373 5.909932 6.423162 1.412935 6.051669 7.412284 1.412931 6.747798 8.904660 7.912946 7.422051 0.000000 6.669473 4.421987 5.263507 5.224648 5.015644 2.864784 5.621099 6.604956 5.608272 2.449097 5.024145 5.436311 2.452805 7.585164 6.483842 1.414970 6.255618 6.336258 1.411040 7.654308 6.403288 7.442659 6.820347 0.000000 2.683789 2.205249 1.104048 3.468703 2.838132 2.784354 2.179386 4.147797 4.241994 4.163865 4.405946 2.734275 2.710076 5.436254 5.214697 5.134563 5.638812 4.080450 4.044404 4.134572 2.778731 6.082169 5.159962 5.095996 0.000000 2.776240 2.187953 1.104780 2.793293 2.687249 3.529586 2.154705 2.874487 3.812671 4.737260 3.985865 2.978574 4.018875 4.092005 4.828483 5.980731 4.940160 4.199122 5.431083 3.965981 3.622440 4.993754 4.996377 6.279899 1.764597 0.000000 2.164132 2.826646 2.206426 3.127802 4.316619 2.945979 1.119704 4.105523 5.420064 4.145600 3.184935 4.921982 2.758841 4.930131 6.728887 4.951431 4.194853 6.333748 3.866027 2.890835 2.698254 4.977292 7.127953 4.845519 2.641400 3.090950 0.000000 2.100301 2.934001 2.168246 2.630388 4.260768 3.816361 1.104303 3.002156 5.179974 4.928826 2.968530 5.012550 4.151353 3.625616 6.482981 6.030579 3.598930 6.349500 5.416664 2.524080 3.391114 3.898255 6.994635 6.246594 3.074160 2.422184 1.780091 0.000000 4.860182 2.750714 3.075527 2.180671 2.759023 4.246895 3.857212 1.096242 2.863014 4.857166 3.428240 3.728984 5.349227 2.168935 3.865681 6.265594 3.908704 4.545295 6.658992 5.650681 5.964385 3.437874 4.611580 7.058001 3.984576 2.507906 4.572474 3.431855 0.000000 6.532972 2.807160 4.170302 2.590843 2.180706 3.515786 5.220193 2.701418 1.095252 3.294021 3.449323 3.427626 4.904166 3.599076 2.166665 4.562423 4.190502 3.907380 5.837092 7.525566 7.280380 4.260629 3.435447 5.707417 4.789230 4.206367 5.447770 5.099695 2.761694 0.000000 6.451134 2.754916 4.291335 2.913505 2.945480 2.180834 5.036696 3.985154 2.797090 1.095439 3.000846 4.060733 3.425381 4.858885 3.841652 2.164556 4.088842 4.842481 3.904859 7.434495 6.881487 4.908607 4.761767 3.434547 4.701527 4.911139 4.743047 5.177834 4.463981 2.472226 0.000000 4.963940 2.820328 3.719992 2.177229 4.110962 2.559086 3.532203 3.428820 4.487980 2.651343 1.094510 5.313419 3.361514 3.911450 5.862000 3.496622 2.171010 6.517387 4.066461 5.498809 5.646622 3.438156 6.759257 4.131576 4.454741 4.461859 2.987332 3.376204 4.340381 3.985162 2.775902 0.000000 4.651339 2.797120 2.648327 4.233269 2.185673 3.311496 4.107550 4.720871 3.430602 4.292947 5.403296 1.094613 3.546127 6.127850 3.906873 5.231972 6.671541 2.160522 4.636880 6.105316 4.639698 6.987586 3.431311 5.386250 2.047543 2.776083 4.534819 4.810045 4.243097 4.346806 4.642136 5.512930 0.000000 3.455675 2.845060 2.558712 4.030169 3.831119 2.185092 2.795128 5.192618 5.096507 3.430599 4.385939 3.944401 1.093402 6.358523 6.158272 3.907481 5.720006 5.242965 2.159813 4.654317 3.053397 6.591222 6.229814 3.429697 2.084519 3.610613 2.325540 3.779203 5.395718 5.465900 4.345983 3.918693 3.352094 0.000000 6.206347 4.739100 5.083906 3.455490 5.060578 6.019014 5.247311 2.172897 4.803674 6.370552 3.913079 6.182179 7.159991 1.096086 5.731937 7.703398 3.434231 6.930122 8.374437 6.465721 7.554558 2.181643 6.741642 8.621885 6.137987 4.612042 5.835009 4.366895 2.489468 4.197131 5.792673 5.007498 6.704826 7.271285 0.000000 8.390170 4.775725 5.929126 4.971560 3.454497 5.368518 7.255225 4.823191 2.172964 5.038515 5.930234 3.908696 6.593389 5.653316 1.096138 6.030569 6.625099 3.432306 7.382907 9.533715 8.982134 6.508999 2.179583 7.148022 6.254171 5.759727 7.592594 7.265178 4.423413 2.484094 4.275414 6.394626 5.002988 7.130885 5.910533 0.000000 7.882745 4.744480 6.051566 5.138938 5.025512 3.456320 6.585176 6.371615 5.040246 2.171430 4.832763 5.755464 3.910390 7.170195 5.780601 1.096005 5.842805 6.416081 3.432154 8.834369 7.948058 6.946387 6.435200 2.181590 6.164402 6.898889 5.947124 6.931189 6.894876 4.869303 2.483098 4.103517 6.110366 5.003469 8.160881 6.140874 0.000000 6.290896 4.778926 5.499011 3.451539 5.906681 4.971335 5.014932 3.908585 5.916126 4.896223 2.175091 7.249049 5.824722 3.434484 7.228700 5.678510 1.096133 8.357323 6.502648 6.336954 7.308805 2.178625 8.358279 6.444353 6.454383 5.908942 4.697547 4.325322 5.004793 5.083532 4.613221 2.489977 7.573261 6.253515 4.345884 7.498636 5.984790 0.000000 7.013233 4.765202 4.968413 5.985993 3.454382 5.239802 6.490917 6.172388 3.908380 5.748206 7.237624 2.173482 5.661321 7.506971 3.432056 6.562799 8.408931 1.096152 6.485257 8.444580 7.006252 8.535171 2.179172 6.906483 4.506875 4.801270 6.960357 7.052861 5.457126 5.003512 5.811741 7.440840 2.475577 5.677103 7.875525 4.344173 7.177507 9.360544 0.000000 5.694117 4.789861 4.967431 5.840425 5.579914 3.453235 5.077004 7.183172 6.589383 3.905724 5.795125 5.660348 2.175164 8.256536 7.510178 3.432509 7.081870 6.708704 1.096208 6.665581 5.010420 8.221129 7.572130 2.177467 4.489146 6.033633 4.275466 5.957055 7.523772 6.882127 5.001025 4.950719 5.184380 2.473433 9.264423 8.372166 4.344428 7.327659 7.053145 0.000000 2.121869 5.114721 3.960206 4.868772 6.323354 5.930452 2.682138 4.927380 7.306253 7.121637 5.074016 6.821774 5.935164 5.212842 8.525085 8.115322 5.353144 8.112409 7.099011 1.104249 3.393845 5.426926 8.892234 8.114000 4.536303 3.931840 3.270023 2.280115 5.181378 7.280263 7.444179 5.423330 6.406254 5.274218 5.653048 9.328176 9.056336 5.879544 8.648207 7.376045 0.000000 2.181747 5.395510 4.305949 5.381537 6.780985 5.747303 2.809982 5.874614 7.888132 6.930884 5.315340 7.228518 5.380226 6.290414 9.166149 7.661059 5.772029 8.603638 6.293357 1.120290 2.786890 6.250455 9.493057 7.387142 4.635655 4.696098 2.804607 2.887262 6.267629 7.884272 7.474847 5.297827 6.674406 4.665301 6.942650 10.026581 8.634699 6.084242 9.094981 6.362497 1.799661 0.000000 2.121884 5.986768 4.587753 6.139165 7.121624 6.613102 3.409795 6.354139 8.296995 7.932612 6.430845 7.312273 6.260934 6.849610 9.435980 8.784998 6.922977 8.580583 7.310766 1.105267 2.663649 7.128707 9.571449 8.517772 4.759966 4.639596 3.880658 3.555755 6.459556 8.454804 8.438029 6.589905 6.653246 5.372200 7.298836 10.347257 9.809284 7.418531 8.921709 7.339420 1.787954 1.798768 0.000000 2.119156 5.539082 4.081215 6.279087 6.473573 5.866262 3.422723 6.789346 7.838249 7.264065 6.770515 6.282723 5.155852 7.687273 8.834707 7.942267 7.673501 7.485569 6.070834 2.648709 1.104850 8.102897 8.689222 7.429675 3.676379 4.367388 3.734943 4.204867 6.742430 8.250312 7.966431 6.707624 5.380239 4.088269 8.270557 9.863959 9.031722 8.245403 7.617877 5.897420 3.644426 3.086068 2.391739 0.000000 2.175680 4.801959 3.664937 5.530857 5.977909 4.731018 2.810688 6.365627 7.310263 6.032157 5.744935 6.017807 3.836718 7.264786 8.433806 6.533271 6.729133 7.339289 4.580274 2.791448 1.121617 7.436561 8.456262 5.918583 3.331758 4.365849 2.564469 3.720295 6.559974 7.604363 6.844570 5.441705 5.207330 2.848739 8.040685 9.429739 7.607925 7.159355 7.624218 4.375830 3.810062 2.674063 3.121470 1.800615 0.000000 2.132955 4.152413 2.830416 5.199478 4.949871 4.365785 2.742853 5.875265 6.356687 5.765743 5.839653 4.665635 3.649403 6.990530 7.298916 6.447413 6.963608 5.881464 4.647977 3.400558 1.104032 7.484790 7.105901 5.984962 2.115925 3.329998 3.007296 3.779115 5.782938 6.867519 6.496612 5.719383 3.730562 2.578938 7.665931 8.353589 7.539212 7.620276 6.038275 4.606713 4.231404 3.820277 3.649850 1.779905 1.801710 0.000000 6.841144 5.506450 6.042515 3.956795 6.284602 6.309781 5.737619 3.444466 6.055424 6.401317 3.448000 7.607212 7.364113 2.184890 7.191873 7.487094 2.182714 8.542231 8.332398 6.796073 8.147165 1.095841 8.368958 8.395045 7.134828 5.987806 5.905186 4.767142 4.343254 5.181900 5.864030 4.343500 8.062571 7.629633 2.519590 7.309771 7.805451 2.516793 9.558067 9.205892 6.002586 6.878873 7.761202 8.949124 8.315064 8.455369 0.000000 8.604239 5.520964 6.251296 6.290195 3.959941 6.056160 7.774974 6.237282 3.445935 6.065127 7.468704 3.446077 6.915753 7.343680 2.183747 6.916517 8.418268 2.183496 7.674339 9.934125 8.894912 8.370462 1.095747 7.684129 6.169757 6.006878 8.213105 8.064067 5.551658 4.340361 5.690232 7.813157 4.334546 7.237884 7.574116 2.518574 7.207726 9.358496 2.517551 8.468454 9.917215 10.551519 10.563287 9.627333 9.462083 8.048144 9.276694 0.000000 7.605843 5.517522 6.327572 6.287434 6.062931 3.960509 6.622447 7.672025 6.595513 3.443942 5.993474 6.415484 3.447656 8.611122 7.385537 2.185467 7.154504 7.225834 2.181875 8.542173 7.230460 8.391737 7.683525 1.095727 6.104802 7.354714 5.786615 7.260918 8.143260 6.681876 4.339672 5.044533 6.343353 4.332538 9.657478 7.996594 2.520819 7.233707 7.730302 2.515757 9.050706 8.194947 9.376479 8.214827 6.648645 6.823507 9.304344 8.480590 0.000000 C23H25N 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 0 290.2527999999998 AuxInfo=1/0/N:20,21,22,23,24,14,17,15,18,16,19,8,11,9,12,10,13,3,7,4,5,6,2,1/E:(1,2)(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3/rA:49NCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s1;s1;s14s17;s15s18;s16s19;s3;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2433432 0.2026237 0.1786698 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= 18915 NPrTT= 95845 LenC2= 16995 LenP2D= 53426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.22D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 281 281 281 282 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -944.501796267017 -944.634535570164 -0.132739303147 -944.848217373308 -0.213681803144 -944.842612884012 0.005604489296 -944.857237495086 -0.014624611074 -944.858571652801 -0.001334157715 -944.858600922269 -0.000029269468 -944.858606286023 -0.000005363754 -944.858847268993 -0.000240982970 -944.858847916136 -0.000000647142 -944.858847693083 0.000000223053 -944.858848180254 -0.000000487171 -944.858848192003 -0.000000011749 -944.858848193315 -0.000000001312 -944.858848193644 -0.000000000329 -944.858848193636 0.000000000008 -944.858848194 16 9.397337082663e+02 -6.187706454987e+03 2.305566736366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565338. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 4.49D+02 6.45D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 7.64D+01 1.35D+00. 147 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 3.18D-01 5.05D-02. 147 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 8.52D-05 5.60D-04. 84 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.92D-08 1.52D-05. 3 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 3.44D-12 9.37D-08. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.86D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 678 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.893 4.939 261.802 -12.589 2.327 233.631 396.386 31.140 488.446 -18.470 14.818 450.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7315S Sun Mar 4 09:51:22 2018 -13.98440 -9.93160 -9.91409 -9.91304 -9.91296 -9.90905 -9.90762 -9.90475 -9.90398 -9.90371 -9.90341 -9.90338 -9.90278 -9.90238 -9.90187 -9.90153 -9.90115 -9.90094 -9.89964 -9.89886 -9.89863 -9.89835 -9.89748 -9.89148 -0.82974 -0.79280 -0.76984 -0.76825 -0.73188 -0.67702 -0.67436 -0.67159 -0.66865 -0.66445 -0.66281 -0.63184 -0.61248 -0.57056 -0.54871 -0.54292 -0.53831 -0.53266 -0.52921 -0.51297 -0.49575 -0.46667 -0.46019 -0.44831 -0.42142 -0.41923 -0.41140 -0.40889 -0.40164 -0.39577 -0.39306 -0.39108 -0.38540 -0.38095 -0.37232 -0.36944 -0.36708 -0.35927 -0.35123 -0.34559 -0.33913 -0.32519 -0.32362 -0.31817 -0.31513 -0.31419 -0.30984 -0.30757 -0.30188 -0.29607 -0.29524 -0.28423 -0.27821 -0.27426 -0.23038 -0.22583 -0.22426 -0.21844 -0.21288 -0.20550 -0.15534 -0.04603 -0.04124 -0.03927 -0.03460 -0.02363 -0.02088 0.06493 0.08091 0.08927 0.09106 0.09516 0.09695 0.10349 0.10869 0.11216 0.11575 0.12632 0.12687 0.13411 0.13491 0.13663 0.13801 0.13862 0.14213 0.14313 0.14787 0.15127 0.15970 0.16333 0.17057 0.17163 0.17901 0.18277 0.19189 0.19380 0.19703 0.19948 0.20567 0.21826 0.22018 0.22402 0.22614 0.23117 0.23667 0.24097 0.24385 0.25124 0.25582 0.25877 0.26313 0.26673 0.27092 0.27617 0.28178 0.28655 0.29328 0.30257 0.30697 0.30878 0.31703 0.31999 0.32917 0.33336 0.33863 0.34139 0.34477 0.34753 0.35386 0.35567 0.36287 0.36668 0.37018 0.37251 0.37487 0.37925 0.38152 0.38489 0.39116 0.39428 0.39922 0.40261 0.40819 0.41179 0.41351 0.42241 0.42859 0.43143 0.43327 0.43711 0.44275 0.44562 0.45637 0.46458 0.47059 0.47565 0.48638 0.49378 0.50312 0.51192 0.51787 0.52275 0.53123 0.54371 0.55360 0.55877 0.58187 0.59074 0.59205 0.59940 0.60825 0.61181 0.62812 0.63165 0.63579 0.64229 0.65095 0.65329 0.65339 0.66668 0.68113 0.69185 0.69889 0.70294 0.72045 0.72619 0.73340 0.75638 0.76364 0.81663 0.84924 0.85686 0.88363 0.89990 0.90375 0.90886 0.91713 0.92794 0.93035 0.93254 0.95001 0.95668 0.96763 0.97396 0.98886 0.99065 1.00067 1.02065 1.02337 1.03810 1.05093 1.05798 1.06989 1.07221 1.08533 1.10165 1.11203 1.12700 1.12903 1.13739 1.14993 1.15374 1.16691 1.19918 1.20750 1.22017 1.22722 1.25827 1.27108 1.28503 1.31418 1.35784 1.36789 1.39587 1.41100 1.42472 1.43023 1.52201 1.52630 1.53862 1.55143 1.58249 22.29857 22.39104 22.40409 22.53071 22.55753 22.56233 22.56752 22.57209 22.57674 22.59886 22.60450 22.61655 22.65268 22.66774 22.68821 22.69647 22.70168 22.71035 22.72246 22.78257 22.78585 22.80296 22.81298 31.54563 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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.080672 0.063810 -0.521434 0.338976 0.409344 0.359455 -0.402253 -0.381172 -0.394180 -0.348507 -0.383465 -0.369077 -0.408734 -0.263032 -0.259557 -0.265372 -0.260031 -0.251753 -0.262457 -0.619894 -0.627024 -0.248542 -0.251216 -0.247640 0.200443 0.243590 0.208447 0.242409 0.260488 0.258626 0.242833 0.262244 0.214930 0.246519 0.225991 0.225211 0.226236 0.224599 0.221877 0.222723 0.230977 0.186213 0.218732 0.223192 0.186315 0.219887 0.227040 0.227507 0.227399 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 N C C C C C C C C C C C C C C C C C C C C C C C -0.080672 0.063810 -0.077401 0.338976 0.409344 0.359455 0.048603 -0.120684 -0.135554 -0.105673 -0.121222 -0.154147 -0.162215 -0.037041 -0.034346 -0.039136 -0.035432 -0.029876 -0.039735 0.016028 0.002370 -0.021502 -0.023709 -0.020241 0.00000 -2.19037735e-01 -1.20521377e-01 2.19971164e-01 2.40893292e+02 4.93932211e+00 2.61801841e+02 -1.25893305e+01 2.32673191e+00 2.33631456e+02 -6.2088 -0.0005 0.0003 0.0007 4.2873 7.2958 28.6738 38.4802 46.3391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5969 38.2405 46.3301 54.0346 60.3981 65.8482 74.0070 90.4077 99.4051 142.3549 195.3731 214.7812 227.9899 230.7986 238.1389 254.5112 272.2374 274.5897 280.9467 319.3333 321.3467 354.9472 400.6152 406.4211 411.9483 422.8643 439.5984 476.6908 495.8484 529.6216 606.5223 612.2706 616.1624 619.0476 619.3708 633.9953 693.1066 700.3704 708.0194 712.9848 751.0835 761.4745 771.5184 786.6382 815.7476 845.4313 853.7270 861.7428 870.7925 884.1587 918.9408 934.1108 936.3184 972.9205 981.3370 986.1254 990.6220 991.2377 991.8035 992.6112 995.2320 997.4287 1013.4050 1024.6742 1026.3909 1030.2605 1033.5263 1036.0324 1054.3465 1074.7474 1086.3644 1088.2553 1091.5793 1100.2317 1129.5421 1152.0110 1166.2964 1170.5974 1172.8027 1173.1994 1173.9467 1196.1983 1197.7025 1200.4128 1216.7854 1255.5967 1264.3287 1300.3538 1310.9841 1316.0569 1326.7798 1327.9916 1368.9834 1375.1514 1376.6050 1380.8627 1417.3593 1428.6910 1435.6617 1436.3283 1442.1638 1461.8398 1466.6087 1470.6902 1475.7301 1479.7107 1481.8642 1482.9191 1486.1110 1489.4055 1583.4925 1588.8353 1589.7330 1607.2232 1608.1876 1612.1980 2836.0168 2849.7066 2866.1567 3008.5402 3017.7760 3022.1766 3038.7709 3067.0926 3076.2773 3079.4817 3119.5509 3120.3810 3121.0376 3126.7892 3128.3856 3129.4013 3140.0006 3142.8538 3144.3571 3150.8760 3151.3180 3157.2600 3163.2350 3163.8804 3169.6733 3.5237 3.2845 4.1635 3.4828 4.2251 3.9068 4.0186 4.3145 3.9727 2.4627 3.1722 2.4528 3.1281 1.4358 1.8450 2.2194 3.2037 4.1740 5.3256 3.0587 2.7935 2.7334 2.7883 2.8442 2.8772 2.6313 2.4557 3.4232 3.5904 3.3344 3.8409 4.6644 6.3390 6.2517 6.1241 5.2672 5.2756 1.7532 1.5620 1.6738 1.8970 1.7726 2.1028 1.9732 3.5602 1.2597 1.2641 1.2581 2.1576 2.6876 1.4844 1.6253 1.5696 1.3980 1.3915 1.4019 4.7626 5.8134 2.7321 1.8018 1.3809 1.3067 4.2979 2.2324 2.5650 1.7920 2.0186 2.2918 1.8500 2.3701 1.6216 1.6304 1.3864 1.8143 1.4342 1.8726 3.1196 1.7934 1.0515 1.0904 1.3976 1.1438 1.1269 1.1389 2.9522 1.9936 1.9905 1.2547 1.4258 1.3408 1.3410 1.3540 4.1779 3.4575 8.0618 1.7969 1.1420 2.2331 2.2681 2.2302 1.1749 1.0556 1.0685 1.1427 1.0817 1.6390 2.0274 1.4921 1.3691 1.1687 5.7595 5.9697 6.1332 6.0322 5.9517 6.0327 1.0584 1.0633 1.0637 1.0601 1.0724 1.0704 1.0880 1.1015 1.1002 1.1004 1.0846 1.0843 1.0843 1.0876 1.0877 1.0882 1.0930 1.0923 1.0931 1.0947 1.0947 1.0966 1.1006 1.1007 1.0966 0.0017 0.0028 0.0053 0.0060 0.0091 0.0100 0.0130 0.0208 0.0231 0.0294 0.0713 0.0667 0.0958 0.0451 0.0616 0.0847 0.1399 0.1854 0.2477 0.1838 0.1700 0.2029 0.2637 0.2768 0.2877 0.2772 0.2796 0.4583 0.5201 0.5511 0.8325 1.0302 1.4179 1.4115 1.3842 1.2474 1.4932 0.5067 0.4614 0.5013 0.6305 0.6056 0.7375 0.7194 1.3959 0.5305 0.5429 0.5505 0.9639 1.2379 0.7385 0.8356 0.8107 0.7797 0.7895 0.8032 2.7537 3.3654 1.5835 1.0459 0.8059 0.7660 2.6006 1.3810 1.5921 1.1207 1.2704 1.4494 1.2117 1.6130 1.1276 1.1376 0.9733 1.2940 1.0781 1.4642 2.5001 1.4479 0.8521 0.8843 1.1348 0.9643 0.9524 0.9669 2.5753 1.8518 1.8747 1.2500 1.4438 1.3682 1.3908 1.4069 4.6132 3.8523 9.0012 2.0187 1.3517 2.6856 2.7544 2.7109 1.4398 1.3291 1.3541 1.4562 1.3879 2.1144 2.6231 1.9332 1.7815 1.5275 8.5088 8.8790 9.1325 9.1808 9.0692 9.2384 5.0155 5.0873 5.1484 5.6535 5.7540 5.7603 5.9193 6.1053 6.1344 6.1482 6.2187 6.2203 6.2232 6.2648 6.2717 6.2788 6.3493 6.3571 6.3678 6.4035 6.4049 6.4403 6.4884 6.4918 6.4914 0.0961 0.2425 0.0944 0.1654 0.0716 0.0885 0.1622 0.5538 0.1781 0.2958 0.5659 0.2679 1.3487 0.6206 0.8487 0.8498 0.7798 0.7666 0.2111 2.1244 1.5584 5.0456 0.0479 0.2354 0.0194 1.6870 0.5224 3.2632 4.6278 4.3429 22.6524 7.9853 0.2570 1.3072 2.6021 14.9858 0.8382 30.0951 110.5016 26.5592 28.9683 10.8659 39.4382 27.9238 14.9947 0.1227 0.4692 0.1463 2.1314 2.9897 0.3422 0.5371 0.7185 0.1683 0.5472 0.7522 0.8435 0.3291 0.1260 0.1662 0.7888 0.0657 4.7996 22.5799 19.2331 17.8931 14.6156 6.4367 10.0039 19.2685 3.0487 3.0612 5.7893 6.4231 9.7688 6.1387 0.7816 0.5551 0.1106 0.0636 0.4793 0.8595 2.2338 0.0296 18.4799 7.3686 1.4752 5.1312 7.0373 2.4455 0.7313 0.7612 0.3922 4.3552 0.5760 3.6008 4.2878 4.2983 12.5561 5.3211 2.3828 17.1770 10.9246 2.1942 35.9016 37.6205 20.5973 3.0105 9.1705 27.2238 0.7309 1.7759 0.4801 14.0177 12.2232 1.5156 76.1714 91.8625 169.5416 13.2491 42.2091 57.2001 3.4881 26.9108 43.0367 63.0511 3.6608 2.5071 1.8497 1.7847 2.4361 8.6298 32.5213 26.0712 28.8875 21.7057 38.0132 37.9510 32.2736 10.9221 10.6868 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.02 0.06 -0.01 0.02 0.00 -0.02 0.03 0.01 0.01 0.03 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.05 0.08 0.03 0.00 0.04 -0.08 0.07 -0.11 0.05 0.08 -0.07 0.04 -0.04 -0.04 0.06 -0.06 0.10 -0.04 -0.10 0.10 0.04 -0.02 0.04 -0.10 0.08 -0.10 0.04 0.06 -0.06 0.05 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