Gaussian 09 GINC-KIMIK2124 CBGUSER 000005537 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 378.2750999999997 0 1 AuxInfo=1/0/N:30,26,27,19,28,29,8,7,24,25,14,16,13,23,21,22,10,11,9,17,18,15,20,12,6,5,4,1,2,3/E:(2,3)(9,10)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1/rA:57O1OONNN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4;s8;s9s10;s1s4s5;s9;s10;s5s6s13;s11;s2s14;s3s16s17;s5;s6;s20;s20;;s21s23;s22s23;s21;s22;s2;s3;s23;s7;s7;s8;s8;s13;s14;s16;s19;s19;s19;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8422.inp" -scrdir="/scratch/" chk=000005537.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005537 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R55 R56 R57 R58 R59 R60 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 14 14 16 16 17 19 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 12 17 28 18 29 7 9 12 12 15 19 15 20 8 31 32 10 33 34 11 13 11 14 16 15 35 17 36 18 37 18 38 39 40 21 22 24 26 25 27 24 25 30 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 1.2361 1.3617 1.4266 1.3631 1.4258 1.469 1.3936 1.4084 1.4167 1.3931 1.4629 1.2949 1.4029 1.5224 1.0954 1.098 1.5032 1.0966 1.0958 1.4935 1.3404 1.4097 1.402 1.4055 1.4777 1.0798 1.3916 1.0875 1.3979 1.0874 1.3906 1.0949 1.0949 1.0919 1.3947 1.3947 1.3949 1.494 1.3949 1.4939 1.3947 1.395 1.4914 1.0876 1.0875 1.0945 1.0955 1.0952 1.0952 1.0945 1.0956 1.0947 1.0945 1.0934 1.0934 1.0946 1.0947 1.0945 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 17 18 7 7 9 12 12 15 15 4 4 4 8 8 31 7 7 7 10 10 33 4 4 11 8 8 11 9 9 10 1 1 4 9 9 15 10 10 17 5 5 6 11 11 18 2 2 14 3 3 16 5 5 5 38 38 39 6 6 21 20 20 24 20 20 25 24 24 25 21 21 23 22 22 23 21 21 21 43 43 44 22 22 22 46 46 47 2 2 2 49 49 50 3 3 3 52 52 53 23 23 23 55 55 56 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 28 29 9 12 12 15 19 19 20 8 31 32 31 32 32 10 33 34 33 34 34 11 13 13 11 14 14 10 16 16 4 5 5 15 35 35 17 36 36 6 13 13 18 37 37 14 18 18 16 17 17 38 39 40 39 40 40 21 22 22 24 26 26 25 27 27 25 30 30 23 41 41 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 117.0453 117.0004 118.6822 118.2731 122.9781 124.4206 115.8894 119.6896 115.5377 112.2444 110.3167 106.8871 109.1744 111.0659 107.0089 109.0245 110.7357 109.1865 108.8672 110.9051 108.1216 118.5631 120.5954 120.7982 119.2262 120.0691 120.6958 118.8216 123.2113 117.9592 122.6717 122.0761 115.2521 120.81 118.997 120.1783 120.2495 120.0196 119.7286 122.4491 115.8708 121.68 121.041 121.232 117.7229 119.5548 120.6878 119.7558 119.3013 120.4577 120.2409 108.763 108.544 112.9221 108.2627 109.0731 109.1723 120.0059 119.9591 120.035 119.9847 121.0603 118.955 119.9721 121.0576 118.9702 120.0017 120.0186 119.9796 120.0009 120.229 119.7697 120.0057 120.2332 119.7607 110.4854 111.6184 110.9204 107.7012 109.2666 106.7128 110.9314 110.4847 111.6127 109.2752 106.7057 107.6947 110.4968 110.6248 108.2474 110.0987 108.6602 108.6491 108.2653 110.6538 110.4951 108.6325 108.6396 110.0899 110.0523 111.1716 111.1537 108.6873 108.7029 106.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 28 28 17 17 17 29 29 18 18 18 9 9 9 12 12 12 7 7 12 12 7 7 9 9 15 15 19 19 12 12 19 19 12 12 12 15 15 15 20 20 15 15 4 4 4 31 31 31 32 32 32 7 7 33 33 34 34 4 4 13 13 4 4 11 11 8 8 14 14 8 8 11 11 9 9 10 10 9 9 35 35 10 10 36 36 11 11 37 37 2 2 14 14 6 6 22 22 6 6 21 21 20 20 26 26 20 20 20 24 24 24 20 20 27 27 20 20 20 25 25 25 25 25 30 30 24 24 30 30 24 24 24 25 25 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 17 17 28 28 28 18 18 29 29 29 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 19 19 15 15 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 25 25 25 25 27 27 27 27 27 27 24 24 24 24 25 25 25 25 30 30 30 30 30 30 14 18 49 50 51 16 17 52 53 54 8 31 32 8 31 32 11 13 11 13 1 5 1 5 1 4 1 4 6 13 6 13 38 39 40 38 39 40 5 13 21 22 10 33 34 10 33 34 10 33 34 11 14 11 14 11 14 10 16 10 16 15 35 15 35 9 16 9 16 17 36 17 36 18 37 18 37 5 6 5 6 2 18 2 18 3 17 3 17 3 16 3 16 24 26 24 26 25 27 25 27 23 41 23 41 43 44 45 43 44 45 23 42 23 42 46 47 48 46 47 48 21 41 21 41 22 42 22 42 55 56 57 55 56 57 -89.5436 89.9955 61.6158 -60.571 -179.5083 -89.9124 90.0001 -179.4566 -60.5117 61.6826 -39.8255 -161.819 82.1803 143.052 21.0585 -94.9422 2.0723 179.6993 179.0512 -3.3218 -0.4695 179.5445 -177.4601 2.5539 179.7156 -0.2983 -0.5014 179.4847 178.9813 -1.1239 -0.794 179.1008 56.8479 -60.7356 178.0699 -123.3581 119.0583 -2.1362 179.8638 -0.025 89.9982 -90.0296 54.754 -65.0008 176.0606 177.3956 57.6409 -61.2978 -64.8407 175.4046 56.4659 -35.172 145.9087 85.7327 -93.1866 -155.4258 25.6549 19.464 -159.4948 -158.158 22.8832 1.688 -176.9167 179.2616 0.6569 -0.8489 178.1649 178.0634 -2.9228 -179.1732 0.2673 1.9236 -178.6359 -178.9421 1.8158 2.0907 -177.1514 0.4357 -179.6686 179.0241 -1.0802 179.5419 -0.0016 0.0998 -179.4437 179.6742 -0.2386 -1.0579 179.0293 -0.2861 179.6256 179.2522 -0.8361 179.9906 -0.098 0.0184 179.9299 -179.9859 0.1129 -0.0137 -179.9149 -0.0186 179.7352 -179.9319 -0.1781 -72.8985 167.287 48.4279 107.0138 -12.8006 -131.6598 0.0092 -179.7299 179.9125 0.1733 -48.4271 72.917 -167.2809 131.6707 -106.9851 12.8169 0.0141 -179.7409 179.9666 0.2116 -0.0094 179.731 -179.9619 -0.2216 -90.2077 30.2656 149.3113 89.7449 -149.7819 -30.7362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 342 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 57 57 57 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= 27495 NPrTT= 140367 LenC2= 22931 LenP2D= 68784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.42D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00844 0.00855 0.00879 0.00891 0.01065 0.01104 0.01229 0.01271 0.01319 0.01361 0.01457 0.01524 0.01570 0.01588 0.01646 0.01649 0.01653 0.01680 0.01761 0.01850 0.01951 0.02066 0.02097 0.02102 0.02128 0.02154 0.02157 0.02157 0.02161 0.02168 0.02183 0.02209 0.02238 0.02339 0.03105 0.03619 0.03867 0.04490 0.04752 0.05550 0.06216 0.07173 0.07182 0.07194 0.07238 0.07281 0.07341 0.07610 0.07806 0.08582 0.08952 0.09170 0.10198 0.10342 0.10728 0.10800 0.11466 0.14049 0.15787 0.15898 0.15948 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16006 0.16014 0.16021 0.16046 0.16084 0.16234 0.16654 0.19835 0.21135 0.22023 0.23283 0.23446 0.23462 0.23669 0.24016 0.24744 0.24883 0.24959 0.24980 0.24986 0.24990 0.24993 0.24996 0.24999 0.25004 0.25012 0.25149 0.25370 0.26009 0.28678 0.29265 0.30975 0.31978 0.32626 0.33019 0.33181 0.33612 0.33843 0.33940 0.34080 0.34122 0.34160 0.34175 0.34197 0.34198 0.34203 0.34213 0.34218 0.34245 0.34257 0.34277 0.34288 0.34292 0.34300 0.34315 0.34412 0.34423 0.34430 0.34681 0.35035 0.35084 0.35102 0.35108 0.35246 0.35694 0.36100 0.36372 0.37358 0.40463 0.41516 0.41593 0.41863 0.42496 0.42506 0.43066 0.43866 0.44351 0.45647 0.45928 0.46135 0.46379 0.46488 0.46524 0.47022 0.49005 0.49843 0.52105 0.53599 0.55654 0.74705 0.87640 RFO step: Lambda=-2.37057024D-07. 1 2 3 0.00159448 0.00000230 0.00000000 0.00000204 0.00000005 0.00000005 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 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.39368 2.66090 2.80486 2.67335 2.80245 2.80805 2.66117 2.68487 2.64728 2.70467 2.79640 2.48614 2.69475 2.90334 2.08012 2.09364 2.86960 2.09477 2.08707 2.80425 2.60911 2.69697 2.66349 2.68201 2.74716 2.06019 2.66594 2.06951 2.65528 2.06726 2.69910 2.08338 2.08418 2.07698 2.69894 2.69915 2.67333 2.86710 2.67298 2.86690 2.67683 2.67701 2.87230 2.07524 2.07515 2.09339 2.08545 2.08993 2.08995 2.09322 2.08539 2.09019 2.08608 2.07897 2.07928 2.08861 2.09027 2.09415 2.08761 2.08768 2.01805 1.99384 2.10221 2.04224 2.13729 2.16776 2.02591 2.08951 2.12467 1.91715 1.86261 1.90600 1.96398 1.92421 1.88815 1.91501 1.90650 1.90974 1.92851 1.93417 1.86921 2.04630 2.07952 2.15705 2.06621 2.12909 2.08778 2.09350 2.11191 2.07730 2.11892 2.12872 2.03554 2.13461 2.11144 2.03664 2.11645 2.10794 2.05865 2.06374 2.01149 2.20793 2.11505 2.12173 2.04638 2.06001 2.14209 2.08039 2.06472 2.12917 2.08847 1.91870 1.92115 1.86547 1.88805 1.93739 1.93337 2.09189 2.09114 2.09712 2.07556 2.09420 2.11336 2.07560 2.09378 2.11375 2.05669 2.11356 2.11289 2.13065 2.06994 2.08259 2.13068 2.06984 2.08266 1.95055 1.94009 1.93460 1.88089 1.85728 1.89732 1.93467 1.95032 1.94029 1.85713 1.89726 1.88107 1.91454 1.94006 1.83653 1.91770 1.91904 1.93458 1.83976 1.93790 1.92009 1.92906 1.91861 1.91722 1.94437 1.94569 1.94550 1.87097 1.87034 1.88321 -2.13444 1.04781 1.15427 -0.97011 -3.06536 -2.00826 1.17726 -3.11088 -1.02146 1.10465 -0.73144 -2.86522 1.38078 2.46633 0.33255 -1.70464 0.08054 -3.08718 -3.12038 -0.00491 -0.05496 3.08356 -3.13915 -0.00063 3.13352 -0.00498 -0.00474 3.13995 -3.13314 0.01488 0.00500 -3.13016 1.00726 -1.07085 3.11153 -2.13116 2.07393 -0.02689 -3.13928 -0.00492 1.60443 -1.62073 0.96413 -1.15237 3.08969 3.03651 0.92001 -1.12112 -1.13709 3.02959 0.98846 -0.61777 2.50819 1.48544 -1.67179 -2.72864 0.39732 0.32864 -2.84631 -2.78557 0.32267 0.01600 -3.09055 3.12971 0.02317 -0.02935 -3.13825 3.12750 0.01860 -3.13048 -0.00790 -0.00471 3.11787 -3.10731 0.04245 0.00124 -3.13220 -0.02041 3.12823 3.08756 -0.04699 -3.13106 -0.02865 0.02903 3.13144 -3.13342 -0.03470 0.00035 3.09908 -0.03758 -3.13467 -3.13806 0.04804 3.06322 -0.06583 0.00548 -3.12357 -3.06358 0.06681 -0.00581 3.12459 0.00345 -3.13351 3.13235 -0.00460 -1.18770 2.99323 0.88096 1.96672 -0.13555 -2.24782 -0.00276 3.13522 -3.13303 0.00496 -0.89008 1.17826 -3.00246 2.24006 -1.97478 0.12769 -0.01164 3.12528 3.12040 -0.02586 0.01129 -3.12666 -3.12076 0.02447 -1.57503 0.51423 2.61983 1.55671 -2.63723 -0.53162 -0.00007 -0.00005 0.00011 -0.00003 0.00010 0.00000 -0.00004 0.00000 0.00002 0.00000 -0.00003 -0.00012 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00005 -0.00001 -0.00005 0.00005 0.00001 0.00002 0.00000 0.00004 0.00000 0.00004 0.00001 -0.00008 0.00002 0.00001 -0.00002 -0.00005 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00007 0.00000 0.00000 0.00000 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-0.00001 -0.00002 -0.00005 -0.00001 0.00000 -0.00009 -0.00001 -0.00001 -0.00002 0.00003 -0.00006 0.00001 -0.00006 -0.00001 -0.00010 -0.00002 0.00009 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00005 -0.00004 -0.00005 -0.00005 -0.00002 -0.00003 -0.00006 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00012 -0.00003 -0.00001 0.00000 0.00001 -0.00008 0.00011 -0.00003 0.00007 -0.00005 -0.00002 -0.00005 0.00003 0.00002 0.00006 0.00000 -0.00005 0.00008 0.00003 -0.00002 -0.00004 0.00000 -0.00008 0.00008 -0.00002 0.00003 -0.00001 0.00003 -0.00006 0.00003 -0.00006 0.00000 0.00006 0.00006 0.00000 -0.00006 0.00000 0.00004 -0.00004 -0.00011 0.00003 0.00008 -0.00004 -0.00004 0.00008 -0.00013 0.00013 -0.00001 -0.00003 0.00002 0.00002 -0.00007 -0.00009 0.00003 0.00003 0.00005 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00003 -0.00006 0.00007 -0.00005 -0.00001 0.00002 -0.00006 0.00007 0.00003 -0.00009 0.00000 0.00007 0.00008 -0.00005 -0.00003 0.00005 0.00001 -0.00003 -0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00089 -0.00078 0.00165 0.00160 0.00159 -0.00025 -0.00025 0.00050 0.00052 0.00052 -0.00002 -0.00001 -0.00005 0.00004 0.00004 0.00000 0.00001 0.00008 -0.00004 0.00002 0.00005 -0.00012 0.00011 -0.00006 -0.00008 0.00010 -0.00007 0.00011 -0.00007 -0.00008 -0.00008 -0.00010 0.00026 0.00032 0.00029 0.00027 0.00033 0.00031 -0.00003 -0.00002 0.00005 0.00002 0.00006 0.00006 0.00009 0.00003 0.00002 0.00005 0.00014 0.00013 0.00016 -0.00011 -0.00016 -0.00015 -0.00020 -0.00019 -0.00025 -0.00003 -0.00002 -0.00009 -0.00008 -0.00001 0.00006 0.00006 0.00013 0.00007 0.00006 0.00012 0.00011 0.00001 -0.00009 -0.00005 -0.00014 -0.00002 -0.00013 -0.00001 -0.00012 0.00004 0.00002 -0.00003 -0.00004 -0.00002 -0.00012 0.00007 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0.00013 -0.00002 0.00029 0.00014 0.00012 0.00027 0.00011 0.00026 0.00082 -0.00062 0.00084 -0.00061 0.00118 0.00112 0.00107 0.00117 0.00111 0.00106 -0.00129 0.00033 0.00007 0.00002 -0.00011 0.00000 -0.00001 -0.00012 -0.00001 -0.00002 -0.00017 -0.00006 -0.00007 0.00017 0.00023 0.00011 0.00017 0.00015 0.00021 0.00007 -0.00003 0.00005 -0.00004 -0.00023 -0.00024 -0.00022 -0.00023 -0.00016 -0.00006 -0.00021 -0.00012 -0.00015 0.00012 -0.00009 0.00018 0.00009 0.00027 0.00000 0.00017 0.00059 -0.00099 0.00060 -0.00098 0.00046 0.00042 0.00020 0.00015 0.00038 0.00033 0.00021 0.00016 -0.00063 -0.00058 -0.00058 -0.00053 -0.00009 -0.00001 -0.00005 0.00003 0.00011 0.00000 0.00006 -0.00005 0.00001 -0.00005 -0.00007 -0.00013 0.00248 0.00239 0.00262 0.00256 0.00247 0.00271 -0.00003 0.00003 0.00009 0.00014 -0.00218 -0.00205 -0.00196 -0.00230 -0.00216 -0.00208 0.00002 0.00008 0.00001 0.00007 -0.00001 -0.00007 0.00000 -0.00006 -0.00054 -0.00049 -0.00059 -0.00055 -0.00050 -0.00060 0.00005 -0.00006 0.00004 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0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00004 0.00001 0.00003 0.00008 -0.00002 -0.00015 0.00002 0.00005 0.00001 -0.00002 -0.00014 0.00007 -0.00019 -0.00005 0.00010 0.00022 -0.00004 -0.00005 0.00002 -0.00002 -0.00002 -0.00005 0.00000 0.00007 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00004 -0.00102 -0.00087 0.00399 0.00387 0.00390 0.00125 0.00131 0.00049 0.00043 0.00049 0.00001 0.00007 0.00007 0.00022 0.00028 0.00028 0.00001 0.00008 -0.00021 -0.00014 0.00019 -0.00014 0.00040 0.00008 0.00005 0.00037 0.00004 0.00037 0.00075 -0.00071 0.00076 -0.00070 0.00144 0.00144 0.00137 0.00143 0.00144 0.00136 -0.00133 0.00032 0.00011 0.00004 -0.00005 0.00006 0.00008 -0.00010 0.00001 0.00003 -0.00003 0.00008 0.00009 0.00007 0.00007 -0.00004 -0.00003 -0.00004 -0.00004 0.00004 -0.00005 -0.00004 -0.00013 -0.00024 -0.00018 -0.00016 -0.00010 -0.00009 0.00000 -0.00009 0.00000 -0.00014 0.00003 -0.00014 0.00004 0.00007 0.00014 -0.00001 0.00005 0.00063 -0.00097 0.00057 -0.00103 0.00044 0.00030 0.00027 0.00013 0.00022 0.00017 0.00016 0.00010 -0.00052 -0.00046 -0.00036 -0.00031 -0.00015 -0.00002 -0.00008 0.00005 0.00017 0.00000 0.00009 -0.00008 0.00000 -0.00004 -0.00014 -0.00018 0.00356 0.00342 0.00359 0.00370 0.00356 0.00373 -0.00002 0.00002 0.00015 0.00019 -0.00310 -0.00309 -0.00295 -0.00328 -0.00326 -0.00312 0.00007 0.00011 -0.00001 0.00003 -0.00006 -0.00010 0.00002 -0.00002 -0.00064 -0.00062 -0.00064 -0.00072 -0.00070 -0.00072 2.39373 2.66084 2.80491 2.67348 2.80250 2.80813 2.66114 2.68489 2.64717 2.70475 2.79640 2.48608 2.69470 2.90332 2.08011 2.09363 2.86959 2.09478 2.08705 2.80421 2.60910 2.69687 2.66356 2.68207 2.74715 2.06020 2.66593 2.06951 2.65520 2.06726 2.69906 2.08340 2.08416 2.07696 2.69889 2.69915 2.67332 2.86708 2.67297 2.86689 2.67684 2.67701 2.87228 2.07523 2.07514 2.09333 2.08545 2.08996 2.08998 2.09318 2.08539 2.09017 2.08605 2.07899 2.07930 2.08861 2.09026 2.09415 2.08761 2.08768 2.01820 1.99366 2.10220 2.04227 2.13727 2.16777 2.02596 2.08945 2.12463 1.91712 1.86259 1.90596 1.96396 1.92429 1.88817 1.91504 1.90644 1.90978 1.92844 1.93423 1.86921 2.04631 2.07955 2.15701 2.06621 2.12908 2.08779 2.09353 2.11189 2.07729 2.11888 2.12874 2.03556 2.13459 2.11144 2.03666 2.11645 2.10788 2.05870 2.06376 2.01149 2.20792 2.11504 2.12159 2.04652 2.05997 2.14214 2.08037 2.06474 2.12910 2.08852 1.91877 1.92109 1.86546 1.88804 1.93730 1.93347 2.09179 2.09123 2.09712 2.07557 2.09417 2.11337 2.07562 2.09378 2.11373 2.05671 2.11356 2.11287 2.13064 2.06996 2.08258 2.13064 2.06988 2.08266 1.95060 1.94011 1.93463 1.88097 1.85727 1.89717 1.93468 1.95037 1.94030 1.85711 1.89712 1.88114 1.91435 1.94000 1.83663 1.91792 1.91900 1.93453 1.83978 1.93787 1.92006 1.92901 1.91861 1.91729 1.94438 1.94571 1.94552 1.87097 1.87033 1.88317 -2.13547 1.04694 1.15825 -0.96624 -3.06146 -2.00700 1.17857 -3.11039 -1.02103 1.10514 -0.73143 -2.86515 1.38085 2.46656 0.33283 -1.70435 0.08054 -3.08709 -3.12059 -0.00504 -0.05477 3.08343 -3.13875 -0.00055 3.13356 -0.00461 -0.00469 3.14032 -3.13238 0.01418 0.00576 -3.13086 1.00869 -1.06941 3.11289 -2.12972 2.07536 -0.02552 -3.14061 -0.00460 1.60455 -1.62069 0.96409 -1.15231 3.08977 3.03641 0.92002 -1.12109 -1.13712 3.02967 0.98856 -0.61770 2.50826 1.48540 -1.67182 -2.72868 0.39728 0.32868 -2.84635 -2.78561 0.32254 0.01576 -3.09073 3.12955 0.02307 -0.02944 -3.13825 3.12741 0.01859 -3.13062 -0.00787 -0.00485 3.11791 -3.10723 0.04259 0.00122 -3.13214 -0.01977 3.12726 3.08813 -0.04802 -3.13062 -0.02835 0.02930 3.13157 -3.13320 -0.03453 0.00051 3.09918 -0.03810 -3.13513 -3.13842 0.04773 3.06306 -0.06585 0.00539 -3.12352 -3.06341 0.06682 -0.00572 3.12451 0.00345 -3.13355 3.13222 -0.00478 -1.18413 2.99665 0.88454 1.97042 -0.13198 -2.24409 -0.00278 3.13524 -3.13288 0.00515 -0.89319 1.17518 -3.00541 2.23679 -1.97803 0.12457 -0.01157 3.12540 3.12039 -0.02582 0.01123 -3.12677 -3.12074 0.02445 -1.57566 0.51361 2.61919 1.55599 -2.63793 -0.53234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000020 0.008857 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.387689e-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 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 14 14 16 16 17 19 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 12 17 28 18 29 7 9 12 12 15 19 15 20 8 31 32 10 33 34 11 13 11 14 16 15 35 17 36 18 37 18 38 39 40 21 22 24 26 25 27 24 25 30 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 1.2667 1.4081 1.4843 1.4147 1.483 1.486 1.4082 1.4208 1.4009 1.4312 1.4798 1.3156 1.426 1.5364 1.1008 1.1079 1.5185 1.1085 1.1044 1.4839 1.3807 1.4272 1.4095 1.4193 1.4537 1.0902 1.4108 1.0951 1.4051 1.0939 1.4283 1.1025 1.1029 1.0991 1.4282 1.4283 1.4147 1.5172 1.4145 1.5171 1.4165 1.4166 1.52 1.0982 1.0981 1.1078 1.1036 1.1059 1.106 1.1077 1.1035 1.1061 1.1039 1.1001 1.1003 1.1052 1.1061 1.1082 1.1047 1.1048 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 17 18 7 7 9 12 12 15 15 4 4 4 8 8 31 7 7 7 10 10 33 4 4 11 8 8 11 9 9 10 1 1 4 9 9 15 10 10 17 5 5 6 11 11 18 2 2 14 3 3 16 5 5 5 38 38 39 6 6 21 20 20 24 20 20 25 24 24 25 21 21 23 22 22 23 21 21 21 43 43 44 22 22 22 46 46 47 2 2 2 49 49 50 3 3 3 52 52 53 23 23 23 55 55 56 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 28 29 9 12 12 15 19 19 20 8 31 32 31 32 32 10 33 34 33 34 34 11 13 13 11 14 14 10 16 16 4 5 5 15 35 35 17 36 36 6 13 13 18 37 37 14 18 18 16 17 17 38 39 40 39 40 40 21 22 22 24 26 26 25 27 27 25 30 30 23 41 41 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 115.626 114.2384 120.448 117.012 122.4576 124.2037 116.0758 119.7202 121.7347 109.8445 106.7195 109.2058 112.5279 110.249 108.1828 109.7217 109.2346 109.42 110.4957 110.8198 107.0979 117.2444 119.1475 123.5899 118.385 121.988 119.6211 119.9489 121.0034 119.0206 121.4055 121.9665 116.6278 122.3041 120.9766 116.6908 121.2638 120.7759 117.9517 118.2434 115.2501 126.5053 121.1833 121.5661 117.2491 118.0296 122.7325 119.1977 118.2999 121.9922 119.6604 109.9335 110.074 106.8837 108.1771 111.0043 110.7741 119.8563 119.8133 120.1562 118.9206 119.9888 121.0866 118.9231 119.965 121.1087 117.8399 121.0983 121.0595 122.0773 118.5987 119.3234 122.0787 118.5932 119.3278 111.7586 111.1591 110.8447 107.7672 106.4145 108.7084 110.8482 111.745 111.1705 106.4056 108.7051 107.7776 109.6948 111.157 105.2256 109.8759 109.9528 110.8431 105.4107 111.0334 110.013 110.527 109.9281 109.8483 111.4044 111.4799 111.4688 107.1984 107.1626 107.8999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 28 28 17 17 17 29 29 18 18 18 9 9 9 12 12 12 7 7 12 12 7 7 9 9 15 15 19 19 12 12 19 19 12 12 12 15 15 15 20 20 15 15 4 4 4 31 31 31 32 32 32 7 7 33 33 34 34 4 4 13 13 4 4 11 11 8 8 14 14 8 8 11 11 9 9 10 10 9 9 35 35 10 10 36 36 11 11 37 37 2 2 14 14 6 6 22 22 6 6 21 21 20 20 26 26 20 20 20 24 24 24 20 20 27 27 20 20 20 25 25 25 25 25 30 30 24 24 30 30 24 24 24 25 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 17 17 28 28 28 18 18 29 29 29 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 19 19 15 15 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 25 25 25 25 27 27 27 27 27 27 24 24 24 24 25 25 25 25 30 30 30 30 30 14 18 49 50 51 16 17 52 53 54 8 31 32 8 31 32 11 13 11 13 1 5 1 5 1 4 1 4 6 13 6 13 38 39 40 38 39 40 5 13 21 22 10 33 34 10 33 34 10 33 34 11 14 11 14 11 14 10 16 10 16 15 35 15 35 9 16 9 16 17 36 17 36 18 37 18 37 5 6 5 6 2 18 2 18 3 17 3 17 3 16 3 16 24 26 24 26 25 27 25 27 23 41 23 41 43 44 45 43 44 45 23 42 23 42 46 47 48 46 47 48 21 41 21 41 22 42 22 42 55 56 57 55 56 -122.2946 60.0349 66.1346 -55.5834 -175.6323 -115.0647 67.452 -178.2401 -58.5251 63.2916 -41.9085 -164.165 79.1127 141.3104 19.0539 -97.6684 4.6143 -176.8822 -178.7846 -0.2811 -3.1488 176.675 -179.8599 -0.0362 179.5372 -0.2855 -0.2715 179.9058 -179.5154 0.8527 0.2867 -179.3451 57.7116 -61.3549 178.2773 -122.1062 118.8272 -1.5405 -179.8676 -0.2818 91.9272 -92.8607 55.2408 -66.026 177.026 173.9792 52.7124 -64.2356 -65.1505 173.5827 56.6347 -35.3956 143.7087 85.1095 -95.7863 -156.3395 22.7648 18.8298 -163.0813 -159.6012 18.4877 0.9167 -177.0755 179.3194 1.3273 -1.6816 -179.8084 179.1923 1.0656 -179.3633 -0.4528 -0.2698 178.6407 -178.0356 2.432 0.0708 -179.4616 -1.1691 179.2343 176.9041 -2.6924 -179.3966 -1.6414 1.6631 179.4183 -179.5317 -1.988 0.0202 177.5639 -2.1532 -179.6031 -179.7976 2.7524 175.5093 -3.772 0.3139 -178.9674 -175.5304 3.8281 -0.3329 179.0256 0.1974 -179.5369 179.4706 -0.2638 -68.0501 171.4992 50.475 112.6845 -7.7662 -128.7904 -0.1583 179.6348 -179.5091 0.2839 -50.9979 67.5095 -172.028 128.3463 -113.1464 7.3161 -0.6669 179.0656 178.7859 -1.4816 0.6469 -179.1447 -178.8061 1.4023 -90.2423 29.4629 150.1054 89.1929 -151.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 378.2750999999997 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-0.00448 0.00525 -0.00418 0.00057 -0.00061 0.00036 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 4.4801 1.3982 -0.3399 4.7055 -168.7018 -179.0035 -173.3190 -4.9238 2.6546 0.6775 4.9730 -5.3287 0.3558 -4.9238 2.6546 0.6775 168.9499 117.5201 -1.2885 21.6137 -50.1406 34.0079 -14.9615 -7.2850 -18.9540 7.3739 -9452.5064 -7016.2465 -1147.4507 125.2946 226.4039 -6.7319 13.9699 -8.5476 -3.9639 -2548.0168 -1818.1661 -1262.5121 64.6833 -37.9076 -41.7768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2750999999997 AuxInfo=1/0/N:30,26,27,19,28,29,8,7,24,25,14,16,13,23,21,22,10,11,9,17,18,15,20,12,6,5,4,1,2,3/E:(2,3)(9,10)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1/rA:57O1OONNN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4;s8;s9s10;s1s4s5;s9;s10;s5s6s13;s11;s2s14;s3s16s17;s5;s6;s20;s20;;s21s23;s22s23;s21;s22;s2;s3;s23;s7;s7;s8;s8;s13;s14;s16;s19;s19;s19;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1766385 0.1068223 0.0731897 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= 344 344 344 344 344 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 27495 NPrTT= 140367 LenC2= 22364 LenP2D= 66664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.74D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 343 343 343 343 343 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1318.35309751469 -1318.52970080651 -0.176603291821 -1318.63992326738 -0.110222460871 -1317.80270502844 0.837218238937 -1318.87540550229 -1.072700473846 -1318.92078531820 -0.045379815912 -1318.93363308377 -0.012847765567 -1318.93741755778 -0.003784474016 -1318.93751211435 -0.000094556562 -1318.93752156065 -0.000009446300 -1318.93751554525 0.000006015393 -1318.93751577271 -0.000000227455 -1318.93751600115 -0.000000228441 -1318.93751633758 -0.000000336435 -1318.93751640439 -0.000000066804 -1318.93751640900 -0.000000004617 -1318.93751640919 -0.000000000187 -1318.93751640933 -0.000000000144 -1318.93751640937 -0.000000000036 -1318.93751641 19 1.314420212669e+03 -8.941748734631e+03 3.374052801255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1996918858. IVT= 399568 IEndB= 399568 NGot= 4160749568 MDV= 2186199971 LenX= 2186199971 LenY= 2186074214 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= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76260159e+00 5.50096422e-01 -1.33736538e-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 53 54 55 56 57 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002972214 -0.036301255 0.001571316 0.016046650 0.022039696 -0.027492487 0.008552028 0.017327994 0.034441942 0.004945304 -0.004099397 -0.006162539 0.002655447 -0.007407048 0.001318377 -0.023622181 -0.012426048 0.000678798 0.003912831 -0.012763831 0.003356950 -0.004673974 0.005525846 0.003177555 0.030590021 0.005764877 -0.001111078 0.011431498 -0.003498420 -0.007027352 -0.003066213 -0.012970357 0.004283998 -0.009991692 0.034463379 -0.002245614 -0.028806858 -0.006118410 0.001913343 -0.005018162 -0.010604012 0.000630346 0.032278283 0.021687363 -0.001460542 -0.009617374 -0.000151240 -0.000334935 0.003404750 -0.015757380 -0.000857036 -0.021296157 -0.008125933 -0.003675059 -0.001816908 -0.011752984 0.000401113 -0.009055450 -0.001611854 0.000217170 -0.002643941 0.004378291 -0.021306842 -0.002417308 0.006608045 0.020715175 -0.001243387 0.014678427 -0.000584892 -0.000444890 0.000770582 0.001167689 -0.000414652 0.000810652 -0.001272543 -0.003545766 -0.002685980 -0.005943290 -0.003563715 -0.001902269 0.006245482 0.010045771 0.002465236 0.013456649 -0.001465623 0.012477252 -0.012027992 -0.003175631 0.008211134 -0.000416127 -0.007674286 -0.003684390 0.000544283 0.007014663 -0.000559494 0.005061593 -0.002453521 -0.004762563 -0.006810033 0.004148336 -0.002715656 -0.000417903 -0.005560443 0.004390691 -0.000445205 0.005011163 -0.001289490 -0.001548694 -0.003775350 0.002798532 0.002244597 -0.000751124 -0.005164623 0.003583271 -0.001957972 -0.005628102 -0.003426597 0.002019006 0.009926743 -0.000592190 -0.000841618 0.002023234 -0.005699753 -0.000780666 0.002568926 0.005553263 0.005158856 -0.007351047 -0.003144250 0.000673902 0.004634653 -0.003792529 -0.001156513 -0.007997512 0.000715796 -0.001115612 -0.008033840 0.000016923 0.005235139 -0.007095706 0.003880814 0.000739483 0.004881289 0.003280320 0.002759987 -0.008599298 0.004274227 -0.003176737 0.002323396 0.008026309 0.003105828 0.003065010 -0.003639663 0.000842713 0.003339585 0.004575034 0.004414917 -0.000176711 -0.007798588 -0.008320202 -0.000517750 -0.005471370 0.006449675 0.007020516 -0.000250769 -0.000523283 0.003494472 -0.005583100 -0.000441254 0.004076776 0.005206640 0.036301255 0.009474969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1318.97146433555 -1318.97150241170 -0.000038076152 -1318.97150055722 0.000001854485 -1318.97150265430 -0.000002097086 -1318.97150270362 -0.000000049316 -1318.97150271577 -0.000000012147 -1318.97150271868 -0.000000002909 -1318.97150271884 -0.000000000159 -1318.97150271887 -0.000000000031 -1318.97150272 9 1.312506918920e+03 -8.784048396253e+03 3.296472477862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1996918858. IVT= 399568 IEndB= 399568 NGot= 4160749568 MDV= 2186199971 LenX= 2186199971 LenY= 2186074214 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= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796841 -18.792818 -18.740826 -14.061629 -14.052215 -13.977607 -10.035527 -9.986718 -9.978633 -9.977963 -9.975069 -9.951455 -9.950877 -9.947737 -9.938333 -9.935995 -9.924543 -9.922613 -9.921573 -9.918125 -9.915109 -9.911887 -9.896756 -9.896624 -9.894777 -9.882334 -9.882154 -9.880548 -9.877414 -9.876896 -0.978143 -0.977918 -0.957745 -0.899679 -0.884204 -0.827585 -0.800940 -0.759303 -0.748213 -0.729234 -0.701198 -0.693063 -0.692169 -0.671481 -0.662913 -0.641933 -0.633463 -0.619572 -0.617495 -0.597740 -0.594643 -0.589666 -0.567665 -0.560370 -0.533356 -0.504866 -0.502020 -0.498067 -0.488259 -0.470838 -0.461425 -0.456378 -0.447816 -0.439218 -0.427871 -0.422584 -0.421109 -0.414754 -0.412132 -0.405693 -0.397944 -0.395072 -0.387279 -0.382306 -0.381618 -0.379576 -0.372954 -0.365943 -0.364112 -0.360334 -0.356011 -0.351868 -0.350673 -0.344149 -0.342596 -0.340790 -0.338690 -0.336950 -0.333002 -0.324475 -0.320374 -0.313072 -0.309342 -0.306545 -0.293839 -0.287061 -0.282195 -0.279288 -0.261013 -0.243986 -0.240378 -0.226301 -0.223427 -0.217753 -0.211658 -0.196725 -0.187272 -0.167529 -0.090220 -0.053330 -0.026248 -0.023248 -0.014618 -0.012187 0.020670 0.044520 0.055373 0.067366 0.081637 0.085771 0.088268 0.094485 0.097726 0.101213 0.103566 0.105312 0.108648 0.110170 0.114244 0.115411 0.122414 0.125790 0.140303 0.143407 0.150699 0.151775 0.152881 0.153903 0.155572 0.157357 0.159472 0.164044 0.167463 0.170428 0.170556 0.172802 0.174326 0.176528 0.177728 0.180204 0.182796 0.188807 0.193458 0.194081 0.196299 0.198217 0.202615 0.206276 0.210388 0.213431 0.221208 0.223806 0.230678 0.236529 0.236753 0.242539 0.244958 0.247247 0.248694 0.255488 0.262490 0.265236 0.267336 0.273936 0.276005 0.283683 0.286398 0.288398 0.295232 0.297540 0.303442 0.306074 0.310857 0.312555 0.313081 0.319024 0.327377 0.331150 0.338175 0.342742 0.348594 0.354532 0.356123 0.356955 0.361849 0.366286 0.368707 0.376598 0.387712 0.388182 0.393460 0.396099 0.399298 0.401054 0.407652 0.415339 0.420560 0.424429 0.425902 0.437550 0.440833 0.443906 0.447044 0.452417 0.460557 0.464615 0.465722 0.472855 0.479857 0.485227 0.486725 0.491485 0.501099 0.503709 0.512493 0.530008 0.531736 0.542890 0.548322 0.560746 0.564523 0.568431 0.572464 0.580250 0.588319 0.598604 0.603024 0.612111 0.619071 0.642105 0.662287 0.664638 0.666287 0.675076 0.687995 0.698043 0.711099 0.717047 0.726590 0.745034 0.757426 0.780085 0.781296 0.785529 0.801247 0.807254 0.812681 0.822181 0.832611 0.839404 0.864350 0.870702 0.873784 0.890403 0.896289 0.902865 0.913523 0.919127 0.927224 0.931094 0.933167 0.937931 0.950623 0.957162 0.972260 0.992383 0.995024 1.001639 1.012864 1.021685 1.029208 1.041438 1.061388 1.072074 1.080886 1.083023 1.092284 1.095437 1.102232 1.104807 1.108803 1.114880 1.118234 1.126344 1.129958 1.138470 1.139598 1.153291 1.159916 1.167400 1.177815 1.186881 1.205162 1.213570 1.223495 1.228866 1.238843 1.252415 1.277803 1.295339 1.298592 1.319506 1.325710 1.337581 1.349329 1.395496 1.430689 1.450208 1.489311 1.495596 1.587476 1.692834 1.712288 1.750067 22.280355 22.365879 22.420229 22.471900 22.501962 22.522121 22.535677 22.554809 22.570801 22.575757 22.584153 22.620519 22.632295 22.645927 22.653835 22.656791 22.668326 22.703745 22.709504 22.714691 22.736667 22.760936 22.793966 22.831838 31.498227 31.526491 31.619955 41.537548 41.553665 41.559192 29.117393 29.117504 29.117532 22.044875 22.044949 22.045228 15.958076 15.956184 15.955452 15.954378 15.955171 15.958454 15.958484 15.957673 15.952691 15.953884 15.952659 15.955898 15.952993 15.954218 15.956815 15.951511 15.954846 15.955110 15.956205 15.954085 15.954165 15.956222 15.955835 15.955835 2.378567 2.288205 2.618625 2.179994 1.903033 1.954118 1.593908 1.570854 1.541586 1.722246 1.648091 1.486520 1.590507 1.662717 1.598241 1.635675 1.653291 1.437691 1.553204 1.499757 1.639895 1.626239 1.737120 1.547353 1.594854 1.433723 1.568482 1.600154 1.434706 1.430272 1.432546 1.488968 1.464933 1.339956 1.328680 1.290485 1.261810 1.233726 1.206813 1.312814 1.362449 1.350824 1.217220 1.465697 1.330471 1.474542 1.594661 1.016218 1.508485 1.276766 1.096529 1.025081 0.983381 1.174808 1.285030 1.086349 1.340489 1.359073 1.446789 1.456736 1.446270 1.620298 1.526371 1.348853 1.411607 1.793267 1.217712 1.484963 1.928907 1.599035 1.555907 2.155752 2.258787 1.928977 1.819671 1.171375 1.693541 1.535885 1.632147 1.526019 2.118189 1.845414 1.421792 1.515595 1.992146 1.962576 1.853644 1.709575 1.408824 1.453131 1.429055 1.444403 1.270044 1.393582 1.327041 1.482634 1.554551 1.117681 1.190040 1.374322 1.278015 1.465679 1.418337 1.661136 1.179589 1.352640 1.253445 1.275035 1.453740 1.455160 1.518994 1.219135 1.052121 1.239260 1.213729 1.227830 1.167087 1.186768 1.214396 1.393206 1.446598 0.888735 1.563826 1.468127 1.277464 1.241963 1.584860 2.195074 1.353874 1.397968 1.460233 1.443999 1.505996 1.681633 1.410120 1.303753 1.536296 1.213539 1.486275 1.354863 1.636412 1.576412 1.450759 1.409883 1.727044 1.696512 1.109177 1.549733 1.885836 1.751107 1.530466 1.781590 1.424958 2.024624 1.691951 1.982951 1.754243 1.795094 1.715620 2.024108 1.845870 1.939088 1.937107 2.089990 1.954416 2.157323 2.019219 1.597301 2.171042 1.960077 2.204408 2.085058 1.994474 2.036613 1.911692 1.599417 2.228951 1.699128 1.704688 2.022555 1.861125 2.026625 2.135187 2.128819 1.767195 2.570231 2.229447 2.132171 1.801254 1.743472 2.865860 2.001597 2.058378 1.764269 2.064521 1.854339 2.182666 3.040518 2.061252 2.101758 2.481332 2.047683 2.262547 2.160337 2.493501 3.100217 2.697079 2.172429 2.070136 2.413069 3.215819 2.324458 2.347163 2.417997 2.291757 2.272417 2.339217 2.348381 2.194125 2.145445 2.439175 2.256198 2.652918 2.250914 2.578627 2.271198 2.635235 2.456443 2.661187 2.817282 2.567950 2.875465 2.690060 2.882046 3.002832 3.038819 2.750162 2.814345 2.711990 3.033157 2.788623 2.921153 2.790663 2.747405 2.846214 2.930248 2.801761 2.818706 2.910644 2.854000 3.107693 2.864380 2.669637 2.730493 2.722098 2.582279 2.643918 2.773307 2.731283 2.691164 2.738230 2.699085 2.711987 2.651338 2.717748 2.607110 2.804173 2.747555 2.917429 2.738339 2.844294 2.684955 2.914723 2.929650 2.919869 2.798125 3.103817 2.883938 2.699541 2.864650 2.707015 2.836012 2.637601 2.671037 2.959702 2.974249 2.962501 2.960723 3.856057 4.085133 4.339700 5.214822 5.399788 5.424412 57.407694 57.410690 57.396880 57.408829 57.391784 57.397056 57.408429 57.406757 57.406367 57.404700 57.405421 57.413731 57.401996 57.392776 57.389790 57.395180 57.393199 57.397285 57.398540 57.394037 57.395176 57.401349 57.384180 57.385088 80.073290 80.070893 80.067862 105.842850 105.840010 105.844195 1.312506918920D+03 PT11903.100S 2017-04-14T03:28:53.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13246 0.85924 0.96985 0.84652 1.30293 1.04001 1.06271 0.42710 0.20840 0.39268 1.13214 0.85962 0.92921 0.88596 1.05212 1.30008 1.14054 0.20074 0.42717 0.34106 1.13214 0.85962 0.92903 0.88757 1.36809 0.97407 1.15049 0.46308 0.13402 0.36859 1.15911 0.83105 0.81867 0.71887 0.96859 0.97222 1.17367 0.11945 0.05089 0.42153 1.15914 0.83103 0.82208 0.71020 0.96550 0.97839 1.16283 0.08633 0.05225 0.42834 1.15950 0.83054 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0.25481 0.51063 0.22069 0.51653 0.23802 0.51309 0.24196 0.51533 0.24240 0.51434 0.21005 0.51612 0.21982 0.51492 0.21621 0.51228 0.23997 0.51271 0.24129 0.50657 0.20914 0.52179 0.23276 0.52172 0.23191 0.51450 0.24903 0.51635 0.26037 0.51089 0.24424 0.51090 0.24471 0.51445 0.24992 0.51625 0.25974 0.51927 0.26692 0.51683 0.24491 0.51699 0.24803 0.51706 0.24886 0.51711 0.24783 0.51874 0.26242 0.51379 0.26016 0.51485 0.26256 0.51478 0.26201 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 53 54 55 56 57 O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.241887 -0.268636 -0.266692 -0.234056 -0.196090 -0.054857 -0.404433 -0.595567 0.326061 0.458337 0.224414 0.168462 -0.398898 -0.623935 0.041024 -0.529317 0.217626 0.164783 -0.639460 -0.078351 0.397573 0.394051 0.510662 -0.661787 -0.660766 -0.847870 -0.845828 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222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 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6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13251 0.85920 0.97085 0.86091 1.30255 1.01531 1.06614 0.44118 0.22175 0.40567 1.13233 0.85942 0.94110 0.91299 1.06960 1.26179 1.09510 0.28037 0.39968 0.34105 1.13234 0.85941 0.94064 0.91838 1.35093 0.96446 1.10948 0.46771 0.18782 0.36610 1.15916 0.83104 0.81870 0.73711 0.96236 0.96418 1.16450 0.13012 0.06689 0.42199 1.15919 0.83101 0.82328 0.71988 0.96340 0.96672 1.15512 0.09132 0.07037 0.42853 1.15952 0.83054 0.85352 0.79304 1.04297 0.97939 0.95587 0.17423 0.03660 0.29653 1.17429 0.81422 0.73205 0.64320 0.78093 0.92451 0.93733 0.02992 0.16451 0.19187 1.17421 0.81417 0.72026 0.67913 0.91535 0.86967 0.90886 0.21328 0.10696 0.18172 1.17438 0.81379 0.76304 0.35711 0.96248 0.82253 0.78636 -0.12365 -0.10813 0.21309 1.17436 0.81383 0.75172 0.40895 0.91248 0.89749 0.77892 -0.24693 -0.09244 0.14461 1.17427 0.81377 0.74426 0.49087 0.89411 0.91353 0.82079 -0.11197 -0.11225 0.16480 1.17441 0.81433 0.78521 0.16556 0.84645 0.86825 0.79808 0.16441 0.04371 0.16431 1.17419 0.81395 0.73811 0.55955 0.88568 0.94958 0.83794 -0.02216 0.19561 0.26531 1.17433 0.81395 0.74611 0.59042 0.93618 0.90064 0.79752 0.17553 0.22576 0.25150 1.17440 0.81402 0.76987 0.30414 0.92667 0.82404 0.79941 0.11577 -0.05446 0.19444 1.17433 0.81389 0.74689 0.59988 0.92614 0.91572 0.78739 0.18429 0.14717 0.22750 1.17442 0.81388 0.76636 0.34909 0.79033 0.91091 0.83493 -0.00339 -0.04731 0.18941 1.17440 0.81388 0.76070 0.36744 0.93925 0.77109 0.83428 -0.02669 -0.00807 0.19836 1.17423 0.81433 0.73521 0.70922 0.81431 0.91974 0.95969 0.12474 0.15368 0.21867 1.17434 0.81382 0.75347 0.46185 0.82851 0.81953 0.93759 0.21151 0.03191 0.03099 1.17438 0.81389 0.75341 0.39651 0.77967 0.91112 0.89141 0.21066 -0.14883 -0.14917 1.17439 0.81389 0.75346 0.39776 0.77899 0.91141 0.89148 0.21026 -0.15387 -0.14380 1.17440 0.81405 0.75525 0.37665 0.77326 0.88987 0.91675 0.19428 -0.11684 -0.26161 1.17437 0.81397 0.74711 0.57322 0.78748 0.90946 0.92271 0.26899 0.19004 0.23259 1.17437 0.81397 0.74715 0.57385 0.78708 0.90999 0.92268 0.26821 0.19191 0.22829 1.17419 0.81428 0.72201 0.73295 0.92201 0.92567 0.88297 0.23407 0.23758 0.19046 1.17419 0.81428 0.72215 0.73201 0.92207 0.92761 0.88089 0.23388 0.24001 0.18742 1.17437 0.81431 0.74709 0.69954 0.93530 0.92485 0.76631 0.17868 0.18418 0.10571 1.17438 0.81431 0.74676 0.69752 0.96236 0.85544 0.80765 0.19373 0.14954 0.12766 1.17420 0.81432 0.72334 0.72914 0.91859 0.87748 0.93202 0.23204 0.16277 0.25800 0.50606 0.21899 0.51228 0.24683 0.50808 0.25272 0.51166 0.24843 0.51036 0.22919 0.51119 0.22554 0.51107 0.22329 0.50890 0.24568 0.50908 0.24730 0.50264 0.21237 0.51731 0.25022 0.51724 0.24995 0.50948 0.25724 0.51251 0.26798 0.50658 0.25082 0.50656 0.25120 0.50928 0.25828 0.51249 0.26789 0.51255 0.26194 0.50891 0.23053 0.51368 0.25297 0.51366 0.25173 0.51047 0.24023 0.51237 0.25982 0.50818 0.26439 0.51083 0.26747 0.51073 0.26705 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 53 54 55 56 57 O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276064 -0.293436 -0.297257 -0.256051 -0.208822 -0.122212 -0.392834 -0.583609 0.339002 0.457011 0.207810 0.175291 -0.397763 -0.611929 0.131697 -0.523222 0.221374 0.175369 -0.623824 -0.063510 0.366926 0.366031 0.483941 -0.619932 -0.617494 -0.836184 -0.834510 -0.530337 -0.529360 -0.821901 0.274952 0.240890 0.239206 0.239913 0.260446 0.263271 0.265642 0.245419 0.243613 0.284993 0.232472 0.232810 0.233281 0.219503 0.242607 0.242238 0.232445 0.219619 0.225505 0.260555 0.233348 0.234606 0.249301 0.227812 0.227431 0.221703 0.222214 0.00000 2.05894350e+00 9.51991452e-01 -9.67902301e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2333 2.4197 -0.2460 5.7709 -167.4484 -177.3757 -172.9376 0.3920 3.6066 -0.3342 5.1388 -4.7885 -0.3504 0.3920 3.6066 -0.3342 153.9983 139.4720 3.2412 49.5035 2.4421 40.0909 -16.9039 -1.0825 -17.4162 4.3761 -11372.0032 -7163.2001 -1171.5182 594.8747 324.0705 261.7305 -44.4150 26.2404 -37.4368 -2636.4023 -2074.6595 -1284.1603 50.5385 -34.3419 53.8533 0 -1318.9715027 6.086E-9 4.101E-5 3.8206006,-3.5601097,-0.260491,0.2914192,2.6814289,-0.2484746 C01 [X(C24H27N3O3)] 2.0589435 0.9519915 -0.0967902 @ -0.000004212 0.000073665 0.000015393 -0.000071046 -0.000065810 -0.000113928 0.000007060 -0.000084121 0.000129556 0.000002002 0.000044694 0.000016994 0.000008394 0.000043670 0.000037233 0.000088433 -0.000018816 0.000006115 0.000004290 0.000023047 -0.000008605 0.000022671 -0.000041189 0.000004614 -0.000069399 -0.000133646 0.000007037 -0.000101237 0.000023845 0.000014242 0.000040362 0.000009618 -0.000000541 0.000003533 -0.000118657 -0.000034904 0.000026899 0.000080557 0.000011123 0.000056821 -0.000002619 0.000013507 -0.000166193 -0.000003240 -0.000084539 0.000003202 -0.000000547 -0.000031835 -0.000024459 0.000094921 0.000042977 0.000098601 0.000021364 -0.000052670 0.000049666 0.000038540 -0.000019193 0.000050022 0.000036010 0.000011212 0.000017308 -0.000059706 0.000074465 0.000014190 -0.000037765 -0.000068557 0.000009399 -0.000024754 -0.000005182 -0.000035563 0.000023351 -0.000056645 -0.000022900 0.000030892 0.000062244 0.000055230 -0.000017217 0.000022528 0.000048375 -0.000010612 -0.000019741 0.000034766 0.000045209 0.000143111 0.000003787 0.000048963 -0.000131844 0.000025173 0.000011754 -0.000004754 0.000005433 0.000000915 0.000001583 -0.000000684 -0.000007719 0.000010064 -0.000002975 0.000007308 -0.000004454 -0.000015350 -0.000006341 0.000012729 0.000009964 -0.000000679 0.000008707 -0.000012525 -0.000017249 -0.000002599 -0.000010122 -0.000002386 0.000002864 -0.000030102 -0.000007876 0.000020769 -0.000003588 -0.000016203 0.000003339 0.000013550 -0.000012835 0.000007249 0.000005718 -0.000000003 0.000012007 0.000004075 0.000004013 -0.000017534 -0.000018183 -0.000003204 0.000004333 -0.000007789 0.000000372 -0.000020750 -0.000028667 0.000010780 -0.000030188 -0.000025159 0.000013736 0.000027849 -0.000017606 0.000002623 -0.000003759 -0.000009410 0.000004829 0.000017131 0.000002105 -0.000006906 -0.000016997 -0.000010208 -0.000001878 -0.000013811 -0.000000785 0.000000874 -0.000017005 -0.000003345 -0.000002509 0.000014405 0.000005346 -0.000002124 0.000010415 -0.000000837 -0.000008357 0.000004998 -0.000001306 0.000002153 0.000000398 -0.000008210 0.000008143 -0.000002427 -0.000014515 0.000009121 -0.000008728 378.2750999999997 AuxInfo=1/0/N:30,26,27,19,28,29,8,7,24,25,14,16,13,23,21,22,10,11,9,17,18,15,20,12,6,5,4,1,2,3/E:(2,3)(9,10)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1/rA:57O1OONNN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4;s8;s9s10;s1s4s5;s9;s10;s5s6s13;s11;s2s14;s3s16s17;s5;s6;s20;s20;;s21s23;s22s23;s21;s22;s2;s3;s23;s7;s7;s8;s8;s13;s14;s16;s19;s19;s19;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000005537 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C24H27N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.2750999999997 0 1 AuxInfo=1/0/N:30,26,27,19,28,29,8,7,24,25,14,16,13,23,21,22,10,11,9,17,18,15,20,12,6,5,4,1,2,3/E:(2,3)(9,10)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1/rA:57O1OONNN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4;s8;s9s10;s1s4s5;s9;s10;s5s6s13;s11;s2s14;s3s16s17;s5;s6;s20;s20;;s21s23;s22s23;s21;s22;s2;s3;s23;s7;s7;s8;s8;s13;s14;s16;s19;s19;s19;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9840.inp" -scrdir="/scratch/" chk=000005537-Freq.chk nprocshared=8 mem=31GB #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 000005537 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000354 0.000058 0.093660 0.022956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.686210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2856.0975020914 354 828 354 108 108 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 57 57 57 1.00e+00 60 F C24H27N3O3 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 0 0 0 0 0 378.2750999999997 AuxInfo=1/0/N:30,26,27,19,28,29,8,7,24,25,14,16,13,23,21,22,10,11,9,17,18,15,20,12,6,5,4,1,2,3/E:(2,3)(9,10)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1/rA:57O1OONNN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4;s8;s9s10;s1s4s5;s9;s10;s5s6s13;s11;s2s14;s3s16s17;s5;s6;s20;s20;;s21s23;s22s23;s21;s22;s2;s3;s23;s7;s7;s8;s8;s13;s14;s16;s19;s19;s19;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1766385 0.1068223 0.0731897 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= 27495 NPrTT= 140367 LenC2= 22364 LenP2D= 66664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.74D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 343 343 343 343 343 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1318.42131439498 -1318.57608159257 -0.154767197586 -1318.66395649136 -0.087874898789 -1317.91976529434 0.744191197022 -1318.92016971740 -1.000404423065 -1318.93970040033 -0.019530682929 -1318.96464414225 -0.024943741919 -1318.97120714986 -0.006563007608 -1318.97138181825 -0.000174668388 -1318.97138801601 -0.000006197761 -1318.97147187777 -0.000083861765 -1318.97147188104 -0.000000003264 -1318.97147245559 -0.000000574550 -1318.97147268729 -0.000000231701 -1318.97147274430 -0.000000057008 -1318.97147274883 -0.000000004530 -1318.97147274910 -0.000000000272 -1318.97147274911 -0.000000000015 -1318.97147274914 -0.000000000029 -1318.97147275 19 1.312507214317e+03 -8.784049316585e+03 3.296473127427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1996919446. IVT= 400156 IEndB= 400156 NGot= 4160749568 MDV= 2186199383 LenX= 2186199383 LenY= 2186073626 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= 62835 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 4160748640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1996536097. 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= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 9.70D+02 2.18D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 4.06D+02 4.28D+00. 171 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 1.05D+00 6.14D-02. 171 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 6.31D-04 1.41D-03. 115 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 8.50D-08 2.72D-05. 11 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 8.00D-12 2.54D-07. 2 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 3.14D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 812 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.941 -14.526 374.484 1.762 -3.949 208.087 687.315 -46.865 685.088 18.030 -17.308 382.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7463.900S 2017-04-14T03:44:44.000+02:00 -18.79684 -18.79283 -18.74082 -14.06162 -14.05221 -13.97759 -10.03552 -9.98672 -9.97862 -9.97797 -9.97507 -9.95145 -9.95088 -9.94774 -9.93834 -9.93599 -9.92454 -9.92261 -9.92157 -9.91812 -9.91511 -9.91189 -9.89673 -9.89660 -9.89478 -9.88232 -9.88214 -9.88055 -9.87741 -9.87689 -0.97814 -0.97792 -0.95775 -0.89968 -0.88420 -0.82758 -0.80093 -0.75930 -0.74821 -0.72923 -0.70120 -0.69306 -0.69217 -0.67148 -0.66291 -0.64193 -0.63346 -0.61957 -0.61749 -0.59773 -0.59464 -0.58966 -0.56766 -0.56037 -0.53335 -0.50486 -0.50201 -0.49807 -0.48826 -0.47084 -0.46142 -0.45637 -0.44781 -0.43922 -0.42787 -0.42259 -0.42110 -0.41475 -0.41214 -0.40569 -0.39794 -0.39507 -0.38728 -0.38230 -0.38162 -0.37957 -0.37295 -0.36594 -0.36411 -0.36033 -0.35601 -0.35187 -0.35067 -0.34414 -0.34259 -0.34079 -0.33869 -0.33695 -0.33300 -0.32447 -0.32037 -0.31307 -0.30934 -0.30654 -0.29383 -0.28706 -0.28219 -0.27928 -0.26101 -0.24399 -0.24037 -0.22630 -0.22342 -0.21775 -0.21166 -0.19670 -0.18727 -0.16752 -0.09022 -0.05333 -0.02625 -0.02324 -0.01461 -0.01217 0.02067 0.04451 0.05537 0.06737 0.08163 0.08577 0.08826 0.09449 0.09773 0.10122 0.10357 0.10531 0.10865 0.11017 0.11424 0.11541 0.12241 0.12579 0.14030 0.14340 0.15071 0.15178 0.15288 0.15390 0.15557 0.15736 0.15947 0.16404 0.16747 0.17043 0.17056 0.17282 0.17432 0.17651 0.17773 0.18019 0.18279 0.18884 0.19345 0.19409 0.19630 0.19822 0.20262 0.20628 0.21038 0.21343 0.22119 0.22380 0.23068 0.23654 0.23675 0.24253 0.24496 0.24727 0.24871 0.25550 0.26250 0.26525 0.26737 0.27395 0.27600 0.28370 0.28647 0.28843 0.29523 0.29753 0.30345 0.30608 0.31088 0.31255 0.31310 0.31904 0.32737 0.33115 0.33817 0.34277 0.34861 0.35453 0.35614 0.35697 0.36186 0.36628 0.36872 0.37657 0.38774 0.38820 0.39347 0.39610 0.39935 0.40109 0.40770 0.41532 0.42058 0.42445 0.42592 0.43757 0.44083 0.44391 0.44704 0.45241 0.46055 0.46462 0.46575 0.47285 0.47986 0.48521 0.48673 0.49148 0.50108 0.50374 0.51252 0.52999 0.53174 0.54290 0.54833 0.56074 0.56450 0.56843 0.57246 0.58027 0.58833 0.59860 0.60302 0.61211 0.61909 0.64211 0.66229 0.66463 0.66630 0.67508 0.68800 0.69804 0.71109 0.71704 0.72660 0.74504 0.75741 0.78003 0.78130 0.78556 0.80126 0.80724 0.81268 0.82217 0.83260 0.83938 0.86438 0.87069 0.87379 0.89041 0.89629 0.90286 0.91352 0.91913 0.92723 0.93110 0.93316 0.93791 0.95062 0.95714 0.97225 0.99239 0.99500 1.00164 1.01285 1.02166 1.02921 1.04145 1.06138 1.07207 1.08085 1.08303 1.09228 1.09542 1.10222 1.10480 1.10880 1.11489 1.11830 1.12634 1.12995 1.13849 1.13959 1.15329 1.15989 1.16739 1.17779 1.18687 1.20520 1.21360 1.22351 1.22888 1.23885 1.25239 1.27780 1.29533 1.29862 1.31947 1.32572 1.33759 1.34934 1.39548 1.43069 1.45020 1.48931 1.49560 1.58750 1.69284 1.71229 1.75006 22.28036 22.36589 22.42023 22.47190 22.50195 22.52212 22.53568 22.55481 22.57080 22.57576 22.58416 22.62053 22.63230 22.64593 22.65384 22.65680 22.66833 22.70375 22.70951 22.71470 22.73669 22.76094 22.79397 22.83185 31.49823 31.52649 31.61997 41.53755 41.55366 41.55920 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 53 54 55 56 57 O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276076 -0.293452 -0.297232 -0.256166 -0.208714 -0.122067 -0.392868 -0.583466 0.339066 0.457063 0.207562 0.175450 -0.397902 -0.611851 0.131428 -0.522908 0.221398 0.175228 -0.623845 -0.063435 0.367100 0.366222 0.483692 -0.619958 -0.617593 -0.836184 -0.834485 -0.530381 -0.529340 -0.821871 0.274944 0.240879 0.239179 0.239883 0.260446 0.263250 0.265613 0.245428 0.243616 0.284986 0.232455 0.232824 0.233264 0.219484 0.242620 0.242221 0.232418 0.219595 0.225510 0.260565 0.233354 0.234606 0.249294 0.227811 0.227423 0.221701 0.222214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.276076 -0.293452 -0.297232 -0.256166 -0.208714 -0.122067 0.122955 -0.104404 0.339066 0.457063 0.207562 0.175450 -0.137456 -0.348600 0.131428 -0.257294 0.221398 0.175228 0.150185 -0.063435 0.367100 0.366222 0.483692 -0.387504 -0.384768 -0.140816 -0.140252 0.189047 0.182371 -0.150533 0.00000 -1.98274795e+00 -1.10191045e+00 -1.04861936e-01 3.81941360e+02 -1.45261831e+01 3.74483575e+02 1.76154071e+00 -3.94898999e+00 2.08087273e+02 -51.2984 -17.1138 -8.6443 -3.6759 -0.6988 -0.0002 0.0005 0.0006 19.3803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.2545 -16.8494 19.3147 25.9374 40.1860 51.4437 57.9063 66.1790 83.7763 97.7155 103.7625 110.7905 125.8385 127.5568 130.3456 142.3563 158.0833 158.6321 170.1266 179.5998 202.9425 215.4904 228.1843 238.3524 253.5192 264.7271 268.5642 287.6351 290.8790 301.0396 313.5292 346.7866 352.8336 357.0793 374.4627 410.2807 423.6527 463.8520 486.2166 492.5837 495.2241 500.2762 505.4764 536.9848 553.1450 563.3133 574.5362 581.8668 612.7495 626.6375 658.0870 672.2580 677.9706 697.9238 712.0131 723.3022 735.4054 747.4593 751.0250 778.1039 828.1920 834.4869 863.3840 885.1717 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