Gaussian 09 GINC-KIMIK2065 CBGUSER 000056113 EM64L-G09RevD.01 24-May-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 368.28199999999975 0 1 AuxInfo=1/0/N:16,25,26,27,15,12,11,24,23,13,19,14,22,21,10,18,20,17,7,8,9,6,2,4,5,3,1/E:(2,3)(24,25)/CRV:8.3,9.3,11.3,14.3,16.3,17.3,18.3,23.1,24.1,25.1/rA:57SO1OO1O1NNNNCCCCCCCC3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s6;s10;s11;s6s12;s7s10;s6;s15;s2s7;s17;s18;s3s18;s8s19;s1s8;s20;s21s23;s9;s9;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s16;s19;s22;s22;s8;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12260.inp" -scrdir="/scratch/" chk=000056113.chk nprocshared=4 mem=3GB #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 000056113 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 3 3 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 4 5 9 22 17 20 27 10 13 15 14 17 39 21 22 46 25 26 11 14 28 12 29 30 13 31 32 33 34 35 36 16 37 38 40 41 42 18 19 20 21 43 23 24 44 45 24 47 48 49 50 51 52 53 54 55 56 57 1.451 1.451 1.719 1.7941 1.2283 1.3629 1.426 1.4695 1.4651 1.4578 1.4327 1.3925 1.0152 1.4104 1.4351 1.0139 1.4841 1.4842 1.5301 1.5234 1.0998 1.5247 1.0956 1.0969 1.5197 1.0946 1.0965 1.0979 1.0945 1.0962 1.0952 1.5147 1.0973 1.0957 1.0945 1.0955 1.0955 1.4857 1.3948 1.3949 1.3949 1.0879 1.3949 1.3949 1.0944 1.094 1.3948 1.0845 1.086 1.0935 1.0935 1.0946 1.0933 1.0947 1.0934 1.0951 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A106 4 4 4 5 5 9 20 10 10 13 14 14 17 21 21 22 1 1 25 6 6 6 11 11 14 10 10 10 12 12 29 11 11 11 13 13 31 6 6 6 12 12 33 7 7 7 10 10 35 6 6 6 16 16 37 15 15 15 40 40 41 2 2 7 17 17 19 18 18 21 3 3 18 8 8 19 1 1 1 8 8 44 20 20 24 21 21 23 9 9 9 49 49 50 9 9 9 52 52 53 3 3 3 55 55 56 1 1 1 1 1 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 5 9 22 9 22 22 27 13 15 15 17 39 39 22 46 46 25 26 26 11 14 28 14 28 28 12 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 10 35 36 35 36 36 16 37 38 37 38 38 40 41 42 41 42 42 7 18 18 19 20 20 21 43 43 18 23 23 19 24 24 8 44 45 44 45 45 24 47 47 23 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 120.2449 109.1887 107.6457 109.1875 107.6447 101.2355 117.0002 104.9292 113.3403 111.4966 122.8469 117.3051 119.8378 122.7353 117.585 119.6792 117.995 117.9842 112.1784 102.6702 113.4069 110.4612 111.7766 108.2711 109.9616 105.3101 111.2345 112.3847 111.002 109.2731 107.6571 105.1925 111.7652 109.7021 111.5743 110.7713 107.8497 103.3496 111.8484 112.8878 109.5938 110.2644 108.7812 111.1662 107.1988 108.6656 111.1261 110.9759 107.5495 111.4918 111.6655 109.5725 109.3642 107.5429 107.0198 112.363 111.5096 109.7561 108.5845 106.9628 107.4447 124.4666 119.2407 116.2829 119.1855 120.8148 119.9997 119.9977 120.4047 119.5971 120.8629 119.1344 120.0027 120.0271 119.9744 119.9986 111.5126 106.6893 106.629 110.8752 110.3689 110.6302 119.996 124.1443 115.8596 120.0054 122.3006 117.694 110.8114 110.8526 109.463 109.436 107.2453 108.9448 110.4845 109.9307 110.6578 107.1685 109.6945 108.825 107.0176 111.6601 111.663 106.8054 106.8045 112.4885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 4 4 5 5 22 22 4 4 4 5 5 5 9 9 9 27 27 20 20 20 13 13 13 15 15 15 10 10 10 15 15 15 10 10 10 13 13 13 17 17 17 39 39 39 14 14 39 39 22 22 46 46 21 21 21 46 46 46 1 1 1 26 26 26 1 1 1 25 25 25 6 6 6 14 14 14 28 28 28 6 6 6 11 11 11 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 6 6 6 37 37 37 38 38 38 2 2 7 7 17 17 20 20 17 17 19 19 18 18 43 43 3 3 18 18 8 8 19 19 20 20 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 20 20 27 27 27 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 26 25 26 25 26 8 44 45 8 44 45 8 44 45 18 23 55 56 57 11 14 28 11 14 28 12 33 34 12 33 34 16 37 38 16 37 38 10 35 36 10 35 36 2 18 2 18 19 24 19 24 1 44 45 1 44 45 49 50 51 49 50 51 52 53 54 52 53 54 12 29 30 12 29 30 12 29 30 7 35 36 7 35 36 7 35 36 13 31 32 13 31 32 13 31 32 6 33 34 6 33 34 6 33 34 40 41 42 40 41 42 40 41 42 19 20 19 20 21 43 21 43 3 23 3 23 8 24 8 24 24 47 24 47 23 48 23 48 21 48 21 48 -53.3515 166.6 173.3494 33.3009 59.9997 -80.0487 -65.491 173.3085 55.0516 65.4924 -55.7081 -173.965 179.9999 58.7994 -59.4576 179.9974 0.0147 -179.9966 63.4594 -63.4521 -41.874 -162.6488 73.3944 -163.7511 75.4742 -48.4827 42.0015 -75.8047 161.1172 165.0736 47.2674 -75.8106 178.1264 55.4528 -62.9396 59.9942 -62.6793 178.9283 89.9938 -148.376 -32.4169 -91.1655 30.4647 146.4239 0.0006 -178.8474 -178.8119 2.3401 179.9987 0.0035 0.2695 -179.7258 178.7377 -62.5316 60.4133 -1.5385 117.1922 -119.8629 37.1703 -84.5461 155.2499 179.4096 57.6932 -62.5108 -49.9434 -168.0194 71.7465 167.8128 49.7368 -70.4972 25.0837 145.4168 -93.7883 146.9728 -92.6941 28.1008 -91.7592 28.5739 149.3688 175.3333 56.0233 -63.6025 59.8459 -59.464 -179.0898 -60.4382 -179.7481 60.626 -0.2388 121.006 -119.42 -120.7249 0.5198 120.0939 120.692 -118.0632 1.5108 -24.8434 94.528 -145.7551 -146.2128 -26.8415 92.8754 93.6216 -147.0071 -27.2902 -69.7238 52.4547 171.3966 54.2594 176.4379 -64.6201 170.1395 -67.682 51.2599 31.096 -148.8158 -149.9925 30.0957 -179.8936 0.3833 0.0189 -179.7041 -0.0809 179.9016 -179.992 -0.0095 179.9861 -0.0187 -0.2886 179.7066 179.9826 -0.0284 -0.0002 179.9888 -179.9958 0.0774 0.009 -179.9179 0.0005 179.9307 -179.9894 -0.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 342 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= 25651 NPrTT= 127916 LenC2= 18417 LenP2D= 54975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.24D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00274 0.00337 0.00376 0.00551 0.00585 0.00596 0.00708 0.00759 0.00893 0.00948 0.01073 0.01345 0.01365 0.01516 0.01782 0.01807 0.01921 0.01933 0.02032 0.02090 0.02138 0.02161 0.02163 0.02165 0.02181 0.02246 0.02672 0.02754 0.03115 0.03272 0.03310 0.04246 0.04376 0.04408 0.04697 0.04739 0.04959 0.05265 0.05329 0.05599 0.05617 0.05644 0.05762 0.05844 0.06242 0.06286 0.06507 0.06646 0.06824 0.06852 0.06888 0.07140 0.07595 0.07674 0.07731 0.08238 0.08494 0.09307 0.09480 0.09609 0.09981 0.10093 0.10478 0.10754 0.11667 0.12855 0.13038 0.13724 0.15003 0.15832 0.15877 0.15890 0.15971 0.15982 0.16002 0.16003 0.16009 0.16019 0.16025 0.16038 0.16043 0.16112 0.16169 0.16172 0.16439 0.16935 0.17466 0.17947 0.18042 0.18801 0.18941 0.19297 0.20777 0.21824 0.22194 0.22346 0.22541 0.22580 0.23738 0.24278 0.24714 0.24920 0.24971 0.25542 0.27353 0.28405 0.29497 0.29806 0.29940 0.30999 0.33209 0.33483 0.33735 0.33897 0.33948 0.34025 0.34060 0.34078 0.34091 0.34108 0.34152 0.34167 0.34185 0.34193 0.34206 0.34218 0.34226 0.34240 0.34273 0.34290 0.34296 0.34300 0.34303 0.34392 0.34410 0.34421 0.34440 0.34504 0.34600 0.34846 0.35045 0.35067 0.35292 0.36579 0.37125 0.38227 0.40366 0.41164 0.41445 0.42787 0.43240 0.44942 0.45266 0.45721 0.46584 0.46707 0.47146 0.48386 0.52495 0.57531 0.60971 0.67661 0.90170 0.92320 RFO step: Lambda=-1.23005425D-07. 1 2 3 0.00237757 0.00000233 0.00000000 0.00000092 0.00000024 0.00000024 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 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 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 3.12254 3.10130 3.66446 4.49437 2.41583 2.66463 2.77471 2.82718 2.80384 2.79317 2.77809 2.60008 1.93913 2.70103 2.57092 1.93481 2.78658 2.78545 2.94444 2.93895 2.10202 2.93444 2.08871 2.08867 2.91371 2.08574 2.08886 2.11845 2.08793 2.08766 2.08587 2.90959 2.11994 2.09039 2.08862 2.08724 2.08917 2.86707 2.66531 2.70290 2.66599 2.07421 2.67527 2.67658 2.06621 2.06723 2.65897 2.06560 2.07547 2.08616 2.10730 2.09198 2.08607 2.09200 2.10774 2.07824 2.08934 2.08905 2.08676 1.78213 1.75600 1.79686 1.77253 2.30376 2.06950 1.90336 2.00315 2.03114 2.11327 2.11705 2.05216 2.20128 2.00894 2.05938 1.95172 1.95211 2.03621 1.83738 1.90097 1.94118 1.98945 1.92635 1.86959 1.82447 1.92241 1.95824 1.91844 1.96911 1.87164 1.78698 1.97100 1.93397 1.96680 1.91373 1.89013 1.79790 1.95634 1.93963 1.92413 1.96655 1.88018 1.97490 1.90445 1.89147 1.90777 1.89147 1.89206 1.96729 1.93804 1.88078 1.90814 1.90827 1.85774 1.94876 1.92413 1.92638 1.88755 1.87948 1.89599 2.13261 2.09941 2.05112 2.00956 2.21808 2.05554 2.12677 2.02219 2.13420 2.05064 2.13212 2.10037 2.06139 2.12644 2.09533 1.85348 1.74918 1.57622 2.03201 2.06310 2.06465 2.11318 2.10695 2.06249 2.07502 2.12277 2.08321 1.89229 1.99701 1.88469 1.92050 1.88028 1.88551 1.89271 1.88430 1.99733 1.88148 1.92005 1.88448 1.83444 1.93630 1.93533 1.91617 1.91765 1.92219 -0.91932 3.04337 -3.09312 0.86957 1.11440 -1.20610 -1.79810 2.36360 0.28913 0.35586 -1.76562 2.44309 2.44099 0.31950 -1.75497 3.10327 -0.02751 -3.12986 1.08328 -1.05855 -0.20603 -2.34616 1.88047 -2.52055 1.62252 -0.43405 0.56772 -1.50039 2.67779 2.86745 0.79934 -1.30566 -2.87934 1.25604 -0.77218 1.15129 -0.99651 -3.02473 1.44983 -2.70535 -0.64835 -1.65065 0.47735 2.53436 0.02713 -3.12456 3.12909 -0.02260 2.86359 -0.28380 -0.45898 2.67682 1.31426 -3.03983 -0.41946 -1.64168 0.28741 2.90778 0.68621 -1.46434 2.71888 2.96421 0.81365 -1.28631 -0.69635 -2.73044 1.45416 -2.97416 1.27493 -0.82365 -0.23642 1.82366 -2.37594 1.84572 -2.37738 -0.29380 -2.33274 -0.27266 1.81092 -2.95256 1.20449 -0.85438 1.28488 -0.84126 -2.90012 -0.85129 -2.97743 1.24689 0.56877 2.68843 -1.47075 -1.49402 0.62564 2.74964 2.70120 -1.46233 0.66167 -0.69221 1.39828 -2.78381 -2.81474 -0.72426 1.37684 1.36179 -2.83091 -0.72982 -1.10998 0.98863 3.08327 1.05441 -3.13017 -1.03553 3.08184 -1.10273 0.99190 -0.00401 3.13628 -3.13571 0.00458 3.14149 0.00607 0.00107 -3.13435 0.00597 3.13695 -3.13696 -0.00597 -3.13544 0.01184 -0.00041 -3.13632 3.12844 0.02381 -0.00204 -3.10667 3.12790 -0.08513 -0.01960 3.05055 0.01484 -3.05695 3.12039 0.04859 0.00002 0.00001 -0.00007 -0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00014 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00001 -0.00004 0.00005 -0.00045 -0.00023 0.00003 0.00000 -0.00001 0.00014 0.00002 0.00010 0.00004 0.00002 0.00005 -0.00026 0.00005 0.00003 -0.00007 -0.00006 0.00011 -0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00006 0.00008 0.00001 0.00005 -0.00004 0.00000 0.00011 0.00007 0.00000 0.00005 0.00001 0.00004 -0.00001 0.00002 -0.00002 0.00007 0.00001 0.00000 0.00002 0.00016 -0.00013 0.00028 0.00007 0.00025 -0.00062 0.00013 -0.00011 -0.00013 0.00000 -0.00005 -0.00001 0.00004 0.00019 -0.00014 -0.00010 0.00009 0.00021 0.00005 -0.00006 -0.00007 0.00001 0.00005 -0.00001 0.00007 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00004 -0.00003 -0.00001 0.00011 -0.00009 0.00005 -0.00011 0.00001 -0.00001 -0.00001 0.00012 0.00001 -0.00002 -0.00011 0.00006 0.00010 0.00006 -0.00010 -0.00004 -0.00004 -0.00008 0.00003 0.00012 0.00002 -0.00003 0.00000 0.00006 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 0.00008 -0.00005 0.00005 0.00000 -0.00001 -0.00004 0.00005 -0.00003 0.00006 -0.00003 0.00000 -0.00006 0.00006 0.00038 0.00016 0.00017 -0.00020 0.00003 -0.00019 0.00005 -0.00004 -0.00001 -0.00007 -0.00007 0.00012 0.00004 -0.00004 0.00006 -0.00006 0.00002 -0.00001 -0.00005 0.00004 -0.00004 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00014 -0.00022 -0.00001 -0.00037 -0.00001 -0.00036 0.00119 0.00120 0.00134 0.00156 0.00156 0.00170 0.00149 0.00150 0.00164 -0.00008 -0.00013 -0.00010 -0.00011 -0.00009 -0.00060 -0.00059 -0.00064 -0.00039 -0.00038 -0.00043 0.00063 0.00071 0.00070 0.00035 0.00042 0.00041 0.00036 0.00038 0.00043 0.00065 0.00067 0.00072 -0.00085 -0.00080 -0.00096 -0.00048 -0.00044 -0.00059 0.00015 0.00031 -0.00020 -0.00004 0.00048 0.00053 0.00013 0.00019 -0.00026 0.00007 -0.00070 0.00009 0.00042 -0.00035 0.00002 0.00009 0.00009 0.00047 0.00055 0.00054 0.00077 0.00071 0.00069 0.00037 0.00031 0.00029 0.00033 0.00037 0.00039 0.00024 0.00028 0.00030 0.00036 0.00040 0.00042 0.00128 0.00135 0.00138 0.00137 0.00144 0.00147 0.00129 0.00137 0.00140 0.00005 0.00015 0.00018 0.00001 0.00011 0.00014 0.00001 0.00010 0.00013 -0.00042 -0.00047 -0.00039 -0.00042 -0.00047 -0.00039 -0.00049 -0.00054 -0.00046 0.00017 0.00012 0.00015 0.00011 0.00006 0.00009 0.00021 0.00017 0.00020 0.00011 0.00011 -0.00005 -0.00005 0.00000 0.00011 0.00000 0.00011 -0.00021 -0.00015 -0.00021 -0.00016 0.00020 0.00015 0.00008 0.00003 0.00022 0.00016 0.00017 0.00010 -0.00019 -0.00045 -0.00013 -0.00039 -0.00003 0.00023 0.00004 0.00030 -0.00004 -0.00004 -0.00067 -0.00046 0.00002 -0.00002 -0.00004 -0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00006 0.00008 -0.00001 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00005 0.00006 0.00005 -0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00012 0.00011 0.00041 0.00017 0.00027 -0.00111 -0.00008 -0.00006 -0.00006 -0.00002 0.00003 0.00002 -0.00004 -0.00016 0.00024 -0.00004 0.00013 0.00013 0.00008 0.00004 0.00011 -0.00009 -0.00001 -0.00003 -0.00001 0.00009 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00003 0.00004 -0.00003 -0.00002 0.00000 -0.00003 0.00007 -0.00002 -0.00002 0.00001 -0.00005 0.00001 -0.00004 -0.00003 0.00003 -0.00001 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00007 -0.00008 0.00000 0.00002 0.00003 -0.00005 0.00004 -0.00006 0.00002 0.00014 -0.00006 -0.00007 0.00001 0.00003 0.00032 -0.00004 -0.00013 -0.00002 -0.00003 0.00003 0.00000 0.00006 -0.00006 0.00001 0.00000 -0.00004 -0.00004 0.00005 0.00005 -0.00001 0.00007 0.00008 -0.00011 -0.00014 0.00001 0.00009 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00055 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-0.00004 -0.00001 -0.00004 0.00000 0.00007 0.00002 -0.00006 -0.00014 0.00009 0.00009 0.00012 -0.00010 -0.00005 -0.00003 -0.00008 0.00009 0.00009 -0.00001 0.00001 -0.00002 0.00005 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00013 -0.00012 -0.00001 0.00039 0.00019 0.00048 -0.00024 -0.00011 -0.00021 0.00002 -0.00001 -0.00001 -0.00001 -0.00013 0.00012 0.00003 -0.00008 0.00002 -0.00001 0.00007 -0.00002 0.00002 0.00013 -0.00015 -0.00009 -0.00001 0.00010 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00069 -0.00003 0.00029 -0.00043 0.00052 -0.00020 0.00148 0.00151 0.00160 0.00222 0.00224 0.00234 0.00190 0.00193 0.00202 0.00002 -0.00007 0.00000 0.00000 0.00001 -0.00104 -0.00109 -0.00113 -0.00068 -0.00073 -0.00078 0.00079 0.00082 0.00083 0.00033 0.00036 0.00037 0.00010 0.00005 0.00012 0.00057 0.00051 0.00058 -0.00067 -0.00069 -0.00084 -0.00088 -0.00091 -0.00106 -0.00026 0.00011 -0.00005 0.00032 -0.00008 -0.00006 -0.00012 -0.00010 -0.00015 0.00022 -0.00091 -0.00013 0.00024 -0.00090 -0.00019 -0.00014 -0.00008 0.00067 0.00072 0.00078 0.00169 0.00171 0.00159 0.00088 0.00091 0.00079 0.00088 0.00094 0.00094 0.00094 0.00099 0.00099 0.00101 0.00106 0.00107 0.00142 0.00157 0.00157 0.00139 0.00154 0.00154 0.00137 0.00152 0.00153 -0.00043 -0.00031 -0.00031 -0.00049 -0.00037 -0.00037 -0.00047 -0.00035 -0.00035 -0.00022 -0.00026 -0.00018 -0.00027 -0.00031 -0.00024 -0.00030 -0.00034 -0.00027 0.00012 0.00011 0.00010 0.00011 0.00010 0.00009 0.00020 0.00019 0.00018 -0.00060 -0.00074 -0.00096 -0.00110 0.00002 0.00005 0.00014 0.00018 -0.00009 0.00000 -0.00024 -0.00015 -0.00003 -0.00005 -0.00006 -0.00008 0.00015 0.00014 0.00005 0.00004 -0.00007 -0.00036 -0.00005 -0.00034 0.00005 0.00034 0.00006 0.00035 3.12246 3.10131 3.66334 4.49368 2.41588 2.66461 2.77465 2.82729 2.80386 2.79330 2.77815 2.60006 1.93918 2.70072 2.57105 1.93483 2.78655 2.78541 2.94455 2.93891 2.10201 2.93445 2.08873 2.08866 2.91372 2.08574 2.08886 2.11848 2.08792 2.08767 2.08587 2.90957 2.11991 2.09037 2.08863 2.08724 2.08918 2.86705 2.66529 2.70296 2.66609 2.07423 2.67527 2.67660 2.06625 2.06731 2.65903 2.06562 2.07554 2.08614 2.10733 2.09196 2.08613 2.09197 2.10775 2.07826 2.08934 2.08906 2.08703 1.78212 1.75669 1.79710 1.77305 2.30202 2.06955 1.90319 2.00296 2.03112 2.11326 2.11707 2.05216 2.20132 2.00904 2.05924 1.95194 1.95245 2.03634 1.83736 1.90101 1.94109 1.98948 1.92631 1.86964 1.82454 1.92243 1.95820 1.91845 1.96904 1.87165 1.78698 1.97101 1.93394 1.96689 1.91365 1.89015 1.79786 1.95632 1.93960 1.92412 1.96662 1.88020 1.97484 1.90432 1.89156 1.90786 1.89159 1.89196 1.96724 1.93801 1.88069 1.90823 1.90835 1.85773 1.94877 1.92411 1.92643 1.88755 1.87946 1.89596 2.13259 2.09940 2.05116 2.00959 2.21805 2.05555 2.12679 2.02218 2.13420 2.05065 2.13212 2.10036 2.06153 2.12632 2.09532 1.85387 1.74937 1.57670 2.03177 2.06300 2.06444 2.11320 2.10694 2.06248 2.07501 2.12264 2.08334 1.89232 1.99693 1.88471 1.92049 1.88035 1.88549 1.89274 1.88443 1.99718 1.88139 1.92004 1.88458 1.83445 1.93631 1.93533 1.91616 1.91765 1.92218 -0.91864 3.04334 -3.09283 0.86914 1.11491 -1.20630 -1.79661 2.36511 0.29073 0.35808 -1.76338 2.44543 2.44289 0.32143 -1.75295 3.10329 -0.02758 -3.12986 1.08329 -1.05854 -0.20707 -2.34725 1.87933 -2.52122 1.62179 -0.43482 0.56851 -1.49957 2.67862 2.86778 0.79970 -1.30529 -2.87924 1.25609 -0.77206 1.15186 -0.99600 -3.02415 1.44916 -2.70604 -0.64919 -1.65153 0.47645 2.53330 0.02687 -3.12445 3.12903 -0.02228 2.86352 -0.28385 -0.45909 2.67673 1.31411 -3.03961 -0.42037 -1.64181 0.28765 2.90689 0.68602 -1.46449 2.71880 2.96488 0.81437 -1.28553 -0.69466 -2.72873 1.45576 -2.97328 1.27584 -0.82286 -0.23554 1.82459 -2.37501 1.84666 -2.37639 -0.29281 -2.33173 -0.27160 1.81199 -2.95114 1.20605 -0.85280 1.28627 -0.83972 -2.89858 -0.84992 -2.97591 1.24842 0.56835 2.68812 -1.47106 -1.49451 0.62526 2.74927 2.70073 -1.46269 0.66132 -0.69243 1.39802 -2.78400 -2.81502 -0.72457 1.37660 1.36149 -2.83125 -0.73008 -1.10986 0.98874 3.08337 1.05452 -3.13007 -1.03544 3.08204 -1.10255 0.99208 -0.00461 3.13554 -3.13667 0.00348 3.14151 0.00612 0.00122 -3.13417 0.00587 3.13695 -3.13720 -0.00612 -3.13547 0.01180 -0.00048 -3.13640 3.12858 0.02395 -0.00199 -3.10663 3.12783 -0.08549 -0.01965 3.05022 0.01489 -3.05661 3.12045 0.04894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000014 0.007110 0.002378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.830844e-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 1 1 1 1 2 3 3 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 4 5 9 22 17 20 27 10 13 15 14 17 39 21 22 46 25 26 11 14 28 12 29 30 13 31 32 33 34 35 36 16 37 38 40 41 42 18 19 20 21 43 23 24 44 45 24 47 48 49 50 51 52 53 54 55 56 57 1.6524 1.6411 1.9392 2.3783 1.2784 1.4101 1.4683 1.4961 1.4837 1.4781 1.4701 1.3759 1.0261 1.4293 1.3605 1.0239 1.4746 1.474 1.5581 1.5552 1.1123 1.5528 1.1053 1.1053 1.5419 1.1037 1.1054 1.121 1.1049 1.1047 1.1038 1.5397 1.1218 1.1062 1.1052 1.1045 1.1055 1.5172 1.4104 1.4303 1.4108 1.0976 1.4157 1.4164 1.0934 1.0939 1.4071 1.0931 1.0983 1.104 1.1151 1.107 1.1039 1.107 1.1154 1.0998 1.1056 1.1055 -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 = -0.0001|-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 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 A106 4 4 4 5 5 9 20 10 10 13 14 14 17 21 21 22 1 1 25 6 6 6 11 11 14 10 10 10 12 12 29 11 11 11 13 13 31 6 6 6 12 12 33 7 7 7 10 10 35 6 6 6 16 16 37 15 15 15 40 40 41 2 2 7 17 17 19 18 18 21 3 3 18 8 8 19 1 1 1 8 8 44 20 20 24 21 21 23 9 9 9 49 49 50 9 9 9 52 52 53 3 3 3 55 55 56 1 1 1 1 1 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 5 9 22 9 22 22 27 13 15 15 17 39 39 22 46 46 25 26 26 11 14 28 14 28 28 12 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 10 35 36 35 36 36 16 37 38 37 38 38 40 41 42 41 42 42 7 18 18 19 20 20 21 43 43 18 23 23 19 24 24 8 44 45 44 45 45 24 47 47 23 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 119.5626 102.1088 100.6115 102.9524 101.5585 131.9955 118.5735 109.0543 114.7719 116.3759 121.0815 121.2982 117.5803 126.1242 115.1039 117.994 111.8252 111.8475 116.6661 105.2739 108.9174 111.2214 113.987 110.3717 107.1195 104.5344 110.146 112.199 109.9185 112.8216 107.2368 102.3866 112.9299 110.8086 112.6891 109.6489 108.2964 103.0122 112.0898 111.1327 110.2445 112.675 107.7264 113.1537 109.1171 108.3735 109.3073 108.3732 108.4073 112.7177 111.0416 107.7606 109.3285 109.3356 106.4406 111.6556 110.2444 110.3732 108.1489 107.686 108.632 122.1897 120.2871 117.5206 115.1395 127.0866 117.7739 121.8552 115.8631 122.2807 117.4933 122.1615 120.3423 118.109 121.8363 120.0538 106.1965 100.2207 90.3108 116.4258 118.2072 118.2956 121.0762 120.7191 118.1719 118.8898 121.6258 119.3593 108.42 114.4204 107.9849 110.0365 107.7323 108.0315 108.4445 107.9625 114.4384 107.8008 110.0107 107.9728 105.1058 110.9416 110.886 109.7885 109.8733 110.1336 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 4 4 5 5 22 22 4 4 4 5 5 5 9 9 9 27 27 20 20 20 13 13 13 15 15 15 10 10 10 15 15 15 10 10 10 13 13 13 17 17 17 39 39 39 14 14 39 39 22 22 46 46 21 21 21 46 46 46 1 1 1 26 26 26 1 1 1 25 25 25 6 6 6 14 14 14 28 28 28 6 6 6 11 11 11 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 6 6 6 37 37 37 38 38 38 2 2 7 7 17 17 20 20 17 17 19 19 18 18 43 43 3 3 18 18 8 8 19 19 20 20 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 20 20 27 27 27 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 25 26 25 26 25 26 8 44 45 8 44 45 8 44 45 18 23 55 56 57 11 14 28 11 14 28 12 33 34 12 33 34 16 37 38 16 37 38 10 35 36 10 35 36 2 18 2 18 19 24 19 24 1 44 45 1 44 45 49 50 51 49 50 51 52 53 54 52 53 54 12 29 30 12 29 30 12 29 30 7 35 36 7 35 36 7 35 36 13 31 32 13 31 32 13 31 32 6 33 34 6 33 34 6 33 34 40 41 42 40 41 42 40 41 42 19 20 19 20 21 43 21 43 3 23 3 23 8 24 8 24 24 47 24 47 23 48 23 48 21 48 21 -52.6732 174.3722 -177.2227 49.8227 63.8501 -69.1044 -103.0233 135.4246 16.566 20.3894 -101.1628 139.9787 139.8584 18.3062 -100.5523 177.8045 -1.576 -179.3276 62.0675 -60.6506 -11.8047 -134.4248 107.7428 -144.4166 92.9633 -24.8691 32.5279 -85.9663 153.4261 164.2928 45.7986 -74.8089 -164.9739 71.966 -44.2424 65.9641 -57.096 -173.3044 83.0693 -155.0052 -37.1474 -94.5752 27.3503 145.2081 1.5543 -179.0242 179.2835 -1.2949 164.0717 -16.2603 -26.2974 153.3706 75.3016 -174.1694 -24.0331 -94.0616 16.4675 166.6037 39.3169 -83.9008 155.7801 169.8365 46.6188 -73.7003 -39.8978 -156.4427 83.3174 -170.4069 73.0481 -47.1917 -13.546 104.4879 -136.1316 105.7521 -136.214 -16.8335 -133.6563 -15.6224 103.7581 -169.169 69.0121 -48.9521 73.6184 -48.2005 -166.1647 -48.7751 -170.594 71.4417 32.5884 154.0356 -84.2679 -85.6008 35.8464 157.5429 154.7672 -83.7856 37.9109 -39.6608 80.1153 -159.5007 -161.273 -41.4969 78.8871 78.0246 -162.1993 -41.8153 -63.5971 56.6443 176.6582 60.4132 -179.3453 -59.3314 176.5765 -63.182 56.8319 -0.2299 179.6953 -179.663 0.2622 179.994 0.3476 0.0614 -179.585 0.3419 179.7342 -179.7346 -0.3423 -179.6474 0.6785 -0.0237 -179.6978 179.2462 1.3642 -0.117 -177.999 179.2156 -4.8778 -1.1227 174.7839 0.8505 -175.1505 178.785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.28199999999975 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-0.78300 -0.27182 -0.15662 0.82909 -0.11255 0.70872 -0.38823 0.43302 0.08416 0.17928 0.24792 -0.19606 0.41085 0.08165 0.58632 0.14539 -0.04962 -0.47500 0.14442 -0.07252 0.22593 -0.52069 -0.28897 -0.41404 1.10377 0.00455 -0.59735 0.22526 -0.02888 -0.52549 -0.95378 0.07324 -0.48246 -0.03631 -0.49379 0.10594 0.76109 0.36653 -0.24302 -0.06183 -0.38888 -0.27816 0.24115 0.17486 0.07397 -0.15586 0.06471 -0.07855 -0.02060 0.12518 -0.13363 0.15232 -0.15642 0.08302 -0.10214 0.24416 0.29720 -0.01872 0.02909 0.03381 0.01324 -0.03720 -0.01003 -0.00017 0.39259 0.00262 0.00039 -0.00465 -0.01544 -0.00366 -0.01223 -0.01717 -0.17335 0.04795 -0.03080 -0.00329 -0.00256 0.03998 -0.01427 -0.01554 0.00077 0.00763 -0.00893 0.02620 0.00577 0.02983 0.01648 -0.00101 0.00997 0.00410 -0.00480 0.00132 -0.00102 0.04602 0.01658 -0.00302 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1.3788 -9.7199 0.7728 9.8476 -151.7647 -166.9014 -174.9300 -29.6263 2.5969 2.1913 12.7674 -2.3694 -10.3980 -29.6263 2.5969 2.1913 50.9228 -89.1418 7.3612 -101.0955 -245.0875 -20.7454 -58.9891 -22.1965 11.7552 12.6142 -23934.7554 -2391.1600 -648.8321 -1650.3452 288.3423 -100.8145 6.5088 -21.4726 3.8624 -4965.9650 -4432.8209 -565.5710 58.3470 -11.3153 -82.4825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.28199999999975 AuxInfo=1/0/N:16,22,27,15,12,11,24,23,13,19,14,21,10,18,20,17,8,7,6,2,3;25,26,9,4,5,1/E:;(1,2)(4,5)/CRV:2.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,20.1;4.1,5.1,6.3/rA:57S3O1OO1O1NNNNCCCCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s6;s10;s11;s6s12;s7s10;s6;s15;s2s7;s17;s18;s3s18;s8s19;s8;s20;s21s23;s9;s9;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s16;s19;s22;s22;s8;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3576273 0.0539507 0.0508218 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= 310 310 310 310 310 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 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 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 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= 25651 NPrTT= 127916 LenC2= 18450 LenP2D= 54355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.22D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 312 312 312 312 312 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1619.12158300691 -1618.47367152472 0.647911482189 -1617.24196385215 1.231707672576 -1619.61855444476 -2.376590592613 -1619.79087567828 -0.172321233520 -1619.90979343458 -0.118917756298 -1619.93691930695 -0.027125872371 -1619.93942580506 -0.002506498106 -1619.93966383121 -0.000238026155 -1619.93974306418 -0.000079232965 -1619.93975207406 -0.000009009888 -1619.93975700502 -0.000004930954 -1619.93978183373 -0.000024828715 -1619.93978475653 -0.000002922793 -1619.93977752258 0.000007233946 -1619.93978959817 -0.000012075587 -1619.93978999798 -0.000000399816 -1619.93979002909 -0.000000031111 -1619.93979002961 -0.000000000516 -1619.93979002971 -0.000000000096 -1619.93979002972 -0.000000000015 -1619.93979003 21 1.615867236273e+03 -9.141766320496e+03 3.233220801303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 402653184 MDV= 402418955 LenX= 402418955 LenY= 402304270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.42471039e-01 -3.82409413e+00 3.04045681e-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 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010534383 -0.120512449 -0.004506019 -0.013611194 0.059767377 -0.020207192 -0.036196623 -0.001835715 0.003390005 -0.012570604 0.087948651 -0.152165380 0.008428858 0.086137840 0.155527805 -0.003891437 0.006816176 0.004381108 0.023474814 0.007576628 0.001786103 -0.010436196 0.006586773 0.001250093 0.044856850 -0.031357334 -0.002377151 -0.002527067 -0.010178001 0.008523021 0.010542142 -0.011274547 -0.003617630 -0.008186868 -0.014956016 -0.003273668 -0.008685349 -0.010287880 0.004044778 -0.006726572 0.013115123 0.003815020 -0.003131941 0.006840115 0.013024523 -0.008169880 0.008668935 -0.000481889 -0.004038603 -0.046511370 0.017945803 -0.009567495 0.004196060 0.008059961 -0.003605072 0.006296795 0.000226218 0.027408691 -0.015073343 -0.001417968 0.031489335 0.011584992 -0.002058551 -0.042761220 -0.025343523 0.001529323 0.017434164 -0.001911309 -0.001873921 0.001876532 -0.013382360 -0.000361280 -0.002779711 0.012753900 0.001437315 -0.004397709 0.012562323 -0.002331592 -0.014403176 -0.016345451 -0.000405455 0.007620202 0.006665313 -0.008341193 0.006319599 -0.001380031 -0.000433652 0.003567793 0.000363061 0.006200150 -0.002290073 -0.003818679 -0.005223598 -0.004308914 -0.002590510 0.001550873 0.000832785 0.006663334 -0.012907172 -0.005316261 0.005015645 0.000720734 -0.008721670 -0.001384887 0.003028820 0.000173085 0.007250661 -0.000486965 0.006097545 0.002911993 -0.013463461 0.006019739 0.001925557 0.004008249 0.003569850 -0.005152245 -0.005035445 -0.003933706 -0.002912628 -0.004077365 -0.001283102 -0.003234016 0.005035557 -0.001124690 0.007139646 -0.000641344 -0.004928077 0.004779005 -0.000809031 0.005516736 -0.007463264 0.006046478 0.004217842 -0.007234213 -0.006214711 0.000478731 0.005941380 0.000207594 -0.004361325 -0.004802976 -0.000205107 0.006067740 -0.000691272 -0.000215849 -0.002750650 0.003933469 -0.004648682 -0.004437336 -0.011807544 -0.000489076 0.005690221 0.000047047 0.000809154 -0.001752159 0.004240683 0.003701872 0.004190035 -0.001012005 -0.004720752 -0.004527640 -0.010421889 0.007432999 -0.006424908 0.001921210 0.000148748 0.008116155 -0.003730123 0.003268212 0.007323401 -0.003044115 -0.004109416 0.155527805 0.024087959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1620.06573900453 -1620.06577455694 -0.000035552406 -1620.06577025207 0.000004304866 -1620.06577491032 -0.000004658250 -1620.06577508761 -0.000000177285 -1620.06577511597 -0.000000028359 -1620.06577513183 -0.000000015859 -1620.06577513268 -0.000000000859 -1620.06577513278 -0.000000000099 -1620.06577513280 -0.000000000021 -1620.06577513280 0.000000000005 -1620.06577513 11 1.613057943957e+03 -9.040205415707e+03 3.185641921331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 402653184 MDV= 402418955 LenX= 402418955 LenY= 402304270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.609691 22.625511 22.647087 22.667639 22.672159 22.688224 22.723303 22.784402 31.460468 31.464520 31.530364 31.563921 41.432902 41.476421 41.531244 41.585915 191.493867 121.097733 29.116668 29.119959 29.120148 29.117861 22.045104 22.049355 22.044529 22.048814 15.956837 15.956004 15.957024 15.958331 15.955784 15.953101 15.953891 15.952808 15.953634 15.957651 15.956929 15.958505 15.959044 15.958605 15.959079 15.957919 15.957283 15.957039 18.404510 17.466120 17.472103 17.477591 2.536879 2.424646 2.393488 2.104981 1.795998 2.847545 1.993683 1.906646 1.594068 1.679013 1.490011 1.599230 1.537270 1.645602 1.459635 1.489086 1.658084 1.558066 2.389525 1.547134 1.628355 1.442959 1.516880 2.004364 1.368514 1.426047 1.522529 1.398224 1.615727 1.380229 1.439069 1.474807 1.177621 1.123417 1.015691 1.264480 1.358511 1.336166 1.223402 1.197935 1.328356 1.125394 1.322721 1.271917 1.440041 1.325104 1.280229 1.636741 1.443252 1.493013 1.795946 1.292056 1.785962 1.838289 1.329408 1.440470 1.240051 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2.239595 2.775163 1.974000 2.365810 2.215115 2.170550 2.010344 2.174736 2.054609 2.781408 2.017474 1.765170 2.162079 1.791055 2.130936 2.318680 1.886889 2.193079 2.244378 2.880451 2.887415 2.119605 2.204682 2.424514 2.078935 2.739914 2.299397 2.383159 2.388872 2.481557 2.229626 2.544384 2.497471 2.406168 2.642536 2.453343 2.452553 2.635892 2.685665 2.590020 2.687900 2.688644 2.666422 2.647686 2.597326 2.618042 2.880091 2.890580 2.575323 2.860327 2.686765 2.834864 2.969958 2.712696 2.967664 2.783401 2.829293 2.891696 2.917397 2.927850 2.908257 2.863090 2.801985 2.741268 2.826680 2.717954 2.728844 2.618511 2.761084 2.724615 2.792118 2.687930 2.672470 2.804908 2.726288 2.688050 2.623706 2.567159 2.589607 2.657601 2.692115 2.698731 2.838422 2.971725 2.812215 2.884530 2.745656 2.708201 2.841719 2.587388 2.819045 2.912572 2.990097 3.459811 3.031792 3.527668 3.265648 3.248799 3.138518 3.690301 2.964561 3.364516 4.129968 3.822486 4.455903 3.805399 5.136270 5.353735 13.843375 13.881813 13.809530 29.674959 57.410553 57.409176 57.393928 57.393211 57.389954 57.408611 57.409356 57.408131 57.410656 57.396567 57.399974 57.394918 57.387590 57.396490 57.388421 57.372923 57.398416 57.384779 80.072847 80.071584 80.072838 80.072732 105.858235 105.853833 105.841614 105.843209 495.167985 1.613057943957D+03 PT31237.800S 2017-05-24T20:04:29.000+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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74091 1.22756 0.97507 1.00664 1.14531 0.41809 1.79865 1.79957 1.80076 0.20886 0.20873 0.20699 0.73362 0.73779 0.76169 0.49358 0.41484 0.17592 1.13243 0.85927 0.96768 0.84549 1.29242 1.05961 1.06081 0.44203 0.23333 0.35284 1.13218 0.85948 0.93402 0.88944 1.15694 1.01094 1.31477 0.33958 0.15751 0.47993 1.13256 0.85902 0.95947 1.02370 1.22408 1.15641 1.02063 0.45996 0.39797 0.31124 1.13256 0.85904 0.95846 1.02688 1.22270 1.16818 1.01278 0.46407 0.40623 0.30488 1.15943 0.83075 0.83620 0.77085 0.92829 0.92731 1.16295 0.09551 0.06136 0.33497 1.15912 0.83114 0.82343 0.70143 0.97455 1.03951 1.11689 0.12508 0.19506 0.36755 1.15897 0.83134 0.80326 0.72309 0.91698 0.97237 1.26176 0.06553 0.19565 0.49314 1.15936 0.83094 0.81754 0.78799 1.04052 1.05517 0.93680 0.31557 0.28393 0.13041 1.17434 0.81400 0.73802 0.51855 0.81810 0.88041 0.91387 -0.03112 0.01077 0.10885 1.17424 0.81414 0.72584 0.61112 0.88829 0.87749 0.92113 0.11866 0.11751 0.24970 1.17423 0.81418 0.72481 0.60210 0.87262 0.89128 0.92390 0.11483 0.13578 0.20701 1.17428 0.81413 0.73423 0.60441 0.92138 0.85874 0.87885 0.17110 0.06515 0.16428 1.17423 0.81416 0.73357 0.64243 0.80575 0.95111 0.91889 0.08081 0.26123 0.16668 1.17427 0.81421 0.73560 0.59099 0.90858 0.81121 0.94346 0.07911 0.06886 0.20863 1.17420 0.81432 0.72611 0.68168 0.87971 0.92221 0.92939 0.14052 0.22058 0.24211 1.17443 0.81393 0.78790 0.21826 0.89030 0.85887 0.78358 0.11798 0.09300 0.13660 1.17424 0.81379 0.75129 0.44259 0.92829 0.91033 0.81494 -0.07932 -0.17217 0.23226 1.17426 0.81397 0.74422 0.57909 0.91007 0.95417 0.79375 0.17241 0.21997 0.23107 1.17428 0.81383 0.76813 0.28231 0.82007 0.92303 0.85305 0.06249 -0.11881 0.20334 1.17435 0.81402 0.76754 0.26282 0.86349 0.92343 0.81248 -0.11182 -0.25983 0.18963 1.17414 0.81414 0.72538 0.75401 0.81440 0.90452 0.99397 0.06470 0.11026 0.19216 1.17426 0.81400 0.74531 0.52610 0.91797 0.94496 0.79967 0.01060 0.15496 0.28441 1.17426 0.81401 0.74429 0.54623 0.93876 0.91417 0.80873 0.11848 0.09905 0.27381 1.17425 0.81437 0.73468 0.68727 0.96520 0.87575 0.85281 0.23849 0.13692 0.12564 1.17425 0.81439 0.73544 0.68224 0.93086 0.93010 0.83138 0.18643 0.18775 0.11430 1.17427 0.81428 0.74771 0.68340 0.98752 0.70483 0.97488 0.23891 0.05653 0.18397 0.52185 0.21938 0.51911 0.25560 0.52107 0.26265 0.51974 0.27056 0.51980 0.25847 0.52162 0.29374 0.52210 0.25466 0.51753 0.24707 0.51652 0.23230 0.52021 0.29210 0.52258 0.25817 0.49180 0.17592 0.51781 0.25463 0.51262 0.25904 0.51456 0.26757 0.51258 0.21323 0.51149 0.23913 0.51261 0.22660 0.49336 0.17652 0.52054 0.23291 0.52295 0.24124 0.51084 0.21585 0.51897 0.26662 0.51209 0.23642 0.50998 0.20622 0.51156 0.24667 0.51882 0.27021 0.51649 0.23288 0.51669 0.25936 0.51612 0.25426 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 S O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.145392 -0.245900 -0.274805 -0.545051 -0.555760 -0.107606 -0.333758 -0.422087 -0.358216 0.054221 -0.498110 -0.460757 -0.386542 -0.548876 -0.334944 -0.730816 0.125150 0.183745 -0.592965 0.218276 0.563896 -0.547678 -0.372242 -0.431775 -0.605374 -0.587123 -0.566312 0.258774 0.225287 0.216278 0.209706 0.221735 0.184638 0.223234 0.235402 0.251183 0.187692 0.219250 0.332276 0.227559 0.228343 0.217864 0.274195 0.249380 0.260788 0.330116 0.246545 0.235809 0.273317 0.214412 0.251491 0.283801 0.241770 0.210975 0.250628 0.223952 0.229616 0.00000 -14.08050 -14.01596 -14.01273 -13.97425 -9.99528 -9.98817 -9.98407 -9.97186 -9.96560 -9.93246 -9.92359 -9.92154 -9.92103 -9.91762 -9.91702 -9.91701 -9.91655 -9.90934 -9.90687 -9.89134 -9.89106 -9.87364 -7.81776 -5.83839 -5.83651 -5.83265 -0.99335 -0.93421 -0.92278 -0.91055 -0.84028 -0.83527 -0.82696 -0.81978 -0.79458 -0.71810 -0.70971 -0.70592 -0.67442 -0.66861 -0.64554 -0.64420 -0.63533 -0.61505 -0.59680 -0.57515 -0.56496 -0.54857 -0.53469 -0.52809 -0.52173 -0.50878 -0.50078 -0.49033 -0.48248 -0.45547 -0.44913 -0.43674 -0.43479 -0.43259 -0.42382 -0.41305 -0.40827 -0.40761 -0.40521 -0.40062 -0.39225 -0.39054 -0.38191 -0.37570 -0.37164 -0.36629 -0.36074 -0.35756 -0.35330 -0.34859 -0.34575 -0.33806 -0.33685 -0.33509 -0.33423 -0.33114 -0.32876 -0.32527 -0.30364 -0.30194 -0.29800 -0.29389 -0.28407 -0.28351 -0.27925 -0.27549 -0.24039 -0.22377 -0.21613 -0.20892 -0.20804 -0.20511 -0.19884 -0.19205 -0.17421 -0.14984 -0.10788 -0.07334 -0.03913 -0.01775 -0.00820 0.01488 0.01771 0.02495 0.04400 0.06976 0.07646 0.08192 0.09171 0.09273 0.09646 0.09766 0.10217 0.10630 0.11167 0.11254 0.11575 0.11670 0.11894 0.12327 0.13066 0.13953 0.14178 0.14363 0.14852 0.15095 0.15173 0.16080 0.16163 0.16486 0.16624 0.17039 0.17949 0.18020 0.18465 0.18566 0.18878 0.19017 0.19159 0.19675 0.20222 0.20655 0.21262 0.21294 0.21645 0.21896 0.22022 0.22500 0.22761 0.23029 0.23589 0.24269 0.24584 0.24779 0.25053 0.26031 0.26870 0.27203 0.27590 0.28061 0.28869 0.28984 0.29108 0.29841 0.30194 0.30478 0.31072 0.31165 0.32299 0.32595 0.32863 0.33472 0.33686 0.34087 0.34447 0.35002 0.35416 0.35898 0.36756 0.37407 0.37547 0.38044 0.38575 0.38892 0.39913 0.40303 0.41732 0.41876 0.42193 0.42762 0.42872 0.43906 0.44657 0.45392 0.45853 0.46367 0.47229 0.47962 0.49162 0.49661 0.50531 0.51390 0.51688 0.53255 0.54164 0.55191 0.55915 0.56718 0.58398 0.58556 0.59237 0.60156 0.60554 0.61407 0.63342 0.64044 0.64468 0.64983 0.66015 0.67947 0.68594 0.70395 0.72853 0.74182 0.76880 0.77256 0.77989 0.78329 0.78830 0.79716 0.80714 0.81846 0.82259 0.83155 0.84623 0.85452 0.85913 0.88293 0.88603 0.89797 0.90183 0.90921 0.91394 0.91747 0.92156 0.94162 0.94997 0.95814 0.96559 0.97858 0.99339 1.00800 1.01122 1.02267 1.02416 1.03779 1.04376 1.05351 1.06119 1.06317 1.07178 1.07501 1.07914 1.09097 1.09782 1.10538 1.10806 1.11976 1.12431 1.12778 1.14049 1.14674 1.16978 1.17518 1.18347 1.19743 1.20524 1.20813 1.22610 1.23814 1.26245 1.30013 1.30663 1.32196 1.33326 1.36258 1.38840 1.39571 1.43260 1.46774 1.49130 1.54728 1.56797 1.59280 1.74214 1.78178 5.11967 5.14420 5.24459 7.27712 22.27097 22.48267 22.49145 22.49730 22.51302 22.51795 22.55624 22.57249 22.57369 22.58245 22.60969 22.62551 22.64709 22.66764 22.67216 22.68822 22.72330 22.78440 31.46047 31.46452 31.53036 31.56392 41.43290 41.47642 41.53124 41.58591 191.49387 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.22511 -18.82168 -18.73065 -18.72824 -18.72151 -14.08050 -14.01596 -14.01273 -13.97425 -9.99528 -9.98817 -9.98407 -9.97186 -9.96560 -9.93246 -9.92359 -9.92154 -9.92103 -9.91762 -9.91702 -9.91701 -9.91655 -9.90934 -9.90687 -9.89134 -9.89106 -9.87364 -7.81776 -5.83839 -5.83651 -5.83265 -0.99335 -0.93421 -0.92278 -0.91055 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74119 1.22713 0.98021 1.00443 1.16792 0.63506 1.79398 1.79507 1.79882 0.21093 0.20926 0.21007 0.64398 0.67505 0.70803 0.45485 0.29915 0.53702 1.13250 0.85922 0.96837 0.86425 1.30529 1.02611 1.04934 0.46691 0.24876 0.38599 1.13228 0.85946 0.93570 0.90839 1.14329 1.02731 1.27148 0.38001 0.22619 0.45187 1.13283 0.85902 0.97027 1.02182 1.19060 0.83770 1.23773 0.52114 0.30835 0.54081 1.13285 0.85898 0.97402 1.02304 1.05434 1.10859 1.09759 0.43167 0.47017 0.44590 1.15938 0.83090 0.82715 0.76117 0.93636 0.98745 1.09190 0.11825 0.14409 0.27116 1.15916 0.83109 0.82449 0.72322 0.95689 1.02473 1.13090 0.08542 0.18206 0.44656 1.15914 0.83112 0.83188 0.70877 0.98824 1.00368 1.12174 0.06200 0.15765 0.41843 1.15981 0.83050 0.85905 0.82533 0.85432 0.96080 1.06607 0.16839 0.13999 0.39156 1.17442 0.81408 0.73555 0.55803 0.84358 0.87069 0.85951 0.04099 0.06345 0.04158 1.17430 0.81421 0.72414 0.64321 0.86288 0.90311 0.89176 0.10626 0.19872 0.15690 1.17430 0.81423 0.72547 0.62766 0.85892 0.87661 0.92122 0.09901 0.11947 0.25126 1.17436 0.81424 0.73373 0.61690 0.89018 0.89288 0.83933 0.17478 0.11458 0.11373 1.17435 0.81413 0.73736 0.62868 0.78145 0.92031 0.92696 0.10251 0.23057 0.15966 1.17434 0.81426 0.73417 0.61400 0.90805 0.80350 0.91546 0.12130 0.07013 0.17275 1.17425 0.81434 0.72576 0.68483 0.88250 0.91474 0.90936 0.16083 0.21360 0.21778 1.17450 0.81398 0.78559 0.24026 0.88960 0.84723 0.76080 0.08752 0.07204 0.16594 1.17431 0.81383 0.74729 0.50325 0.91129 0.88616 0.81840 -0.04119 -0.12895 0.19225 1.17433 0.81394 0.74697 0.61793 0.90933 0.93976 0.77816 0.11393 0.23353 0.22878 1.17445 0.81382 0.77027 0.35464 0.83918 0.86402 0.82265 0.01281 -0.08853 0.16409 1.17433 0.81407 0.76165 0.30592 0.86713 0.88088 0.84390 -0.16170 -0.17296 0.14453 1.17445 0.81417 0.75102 0.68341 0.82230 0.98865 0.75482 0.07786 0.25738 0.21977 1.17431 0.81406 0.74717 0.54330 0.89773 0.92979 0.81333 0.02206 0.16382 0.26602 1.17436 0.81395 0.75374 0.57731 0.97110 0.88332 0.76444 0.18095 0.05464 0.19340 1.17427 0.81442 0.73454 0.68500 0.84819 0.93070 0.90428 0.13267 0.19192 0.18928 1.17427 0.81442 0.73449 0.68476 0.96543 0.78407 0.93395 0.23260 0.07513 0.20878 1.17436 0.81429 0.74895 0.69021 0.97937 0.71522 0.93638 0.22217 0.07335 0.17205 0.51727 0.22949 0.51521 0.26727 0.51552 0.27507 0.51437 0.26424 0.51405 0.26959 0.51187 0.31350 0.51777 0.25620 0.51441 0.25437 0.51015 0.23918 0.51165 0.30871 0.51607 0.25187 0.47919 0.16623 0.51295 0.26910 0.50898 0.26723 0.50985 0.28018 0.50381 0.21135 0.50982 0.23922 0.50492 0.19890 0.49158 0.17663 0.51431 0.23727 0.50005 0.18738 0.50482 0.22287 0.50974 0.29940 0.50685 0.25020 0.50462 0.22127 0.50677 0.24948 0.50968 0.29996 0.51267 0.24410 0.51113 0.25548 0.51052 0.25034 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 S O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.907850 -0.306743 -0.335968 -0.620258 -0.597156 -0.127810 -0.364519 -0.282666 -0.255825 -0.001870 -0.475495 -0.468146 -0.364708 -0.475981 -0.327939 -0.697996 0.162532 0.123351 -0.556666 0.272592 0.542235 -0.543805 -0.371583 -0.367210 -0.605274 -0.607883 -0.526354 0.253235 0.217519 0.209407 0.221396 0.216357 0.174633 0.226027 0.231219 0.250666 0.179637 0.232057 0.354584 0.217952 0.223787 0.209970 0.284837 0.250957 0.296174 0.331793 0.248416 0.312568 0.272312 0.190866 0.242944 0.274110 0.243755 0.190364 0.243229 0.233388 0.239140 0.00000 -1.00016148e-02 -5.13724677e-01 9.91202420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0254 -1.3058 2.5194 2.8378 -150.3027 -151.1224 -177.0851 26.4967 31.4465 0.6757 9.2007 8.3810 -17.5817 26.4967 31.4465 0.6757 140.9146 93.5240 -8.3948 -56.2998 172.6451 52.2002 -27.3929 65.0868 -11.6509 -10.1317 -21302.8617 -2656.1138 -1356.8878 1579.8560 765.8439 1098.2111 -11.5556 368.9039 -78.1656 -4484.5605 -4175.7443 -738.8712 -150.3499 130.9382 356.8493 0 -1620.0657751 3.79E-9 2.412E-5 6.8404943,6.2310538,-13.0715482,19.6996661,23.3796738,0.5023331 C01 [X(C18H30N4O4S1)] -0.0100016 -0.5137247 0.9912024 @ -0.000011462 0.000017446 -0.000040831 -0.000002784 0.000047890 0.000000143 0.000016943 -0.000010044 -0.000004201 0.000008860 -0.000019271 0.000012597 0.000005577 0.000008414 -0.000012097 -0.000009443 -0.000008483 -0.000012415 0.000011511 0.000021609 0.000012707 -0.000110798 -0.000101299 -0.000013061 -0.000060528 -0.000007323 0.000053399 0.000013962 0.000004693 0.000004557 -0.000014755 -0.000019169 0.000003973 0.000009197 -0.000014664 -0.000018738 -0.000001480 0.000005204 0.000007016 -0.000018520 0.000018892 0.000007012 0.000009346 0.000028706 -0.000003804 -0.000000754 -0.000003902 -0.000010742 -0.000000641 -0.000070921 0.000012901 0.000004829 0.000052895 0.000003510 -0.000043205 -0.000021547 -0.000014887 -0.000000321 -0.000023418 -0.000001152 0.000119305 0.000116997 0.000028227 0.000063838 -0.000003629 -0.000064060 -0.000021935 -0.000000279 0.000006922 -0.000006611 -0.000033702 0.000007387 0.000006038 -0.000028353 0.000013554 0.000038817 -0.000002162 0.000009423 0.000003440 0.000019840 0.000016227 -0.000004213 -0.000005898 0.000002048 -0.000002041 0.000001827 -0.000009000 0.000000270 0.000003168 -0.000005969 0.000000156 -0.000010753 0.000005463 -0.000001913 -0.000000413 0.000008911 0.000001163 -0.000002632 -0.000005328 0.000002131 -0.000004983 -0.000001078 0.000007295 -0.000006077 0.000006092 -0.000003793 -0.000008146 -0.000000386 0.000003777 -0.000006347 -0.000000616 -0.000005828 -0.000006848 -0.000008254 0.000006609 -0.000005910 -0.000016616 -0.000000568 0.000001309 -0.000005892 0.000003304 0.000001240 -0.000002130 -0.000004263 0.000001987 -0.000004989 -0.000001431 0.000006674 0.000000634 -0.000017873 0.000022443 0.000007727 0.000003681 0.000004665 0.000031413 0.000010045 0.000006670 0.000011685 0.000001614 -0.000003792 0.000004964 0.000029392 0.000025456 -0.000016411 -0.000002785 0.000008454 -0.000000585 0.000001870 0.000009848 -0.000000519 -0.000001977 0.000006671 0.000001224 -0.000015813 0.000003407 -0.000012709 -0.000017318 0.000002869 -0.000015426 0.000000523 -0.000011928 -0.000002403 -0.000001971 -0.000004021 0.000008995 0.000001003 -0.000002332 0.000008034 0.000000524 -0.000001028 0.000007556 368.28199999999975 AuxInfo=1/0/N:16,22,27,15,12,11,24,23,13,19,14,21,10,18,20,17,8,7,6,2,3;25,26,9,4,5,1/E:;(1,2)(4,5)/CRV:2.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,20.1;4.1,5.1,6.3/rA:57S3O1OO1O1NNNNCCCCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s6;s10;s11;s6s12;s7s10;s6;s15;s2s7;s17;s18;s3s18;s8s19;s8;s20;s21s23;s9;s9;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s16;s19;s22;s22;s8;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000056113 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C18H30N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.28199999999975 0 1 AuxInfo=1/0/N:16,22,27,15,12,11,24,23,13,19,14,21,10,18,20,17,8,7,6,2,3;25,26,9,4,5,1/E:;(1,2)(4,5)/CRV:2.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,20.1;4.1,5.1,6.3/rA:57S3O1OO1O1NNNNCCCCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s6;s10;s11;s6s12;s7s10;s6;s15;s2s7;s17;s18;s3s18;s8s19;s8;s20;s21s23;s9;s9;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s16;s19;s22;s22;s8;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14095.inp" -scrdir="/scratch/" chk=000056113-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000056113 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000284 0.000069 0.099116 0.022695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.481706e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2621.4398119593 338 780 338 107 107 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 C18H30N4O4S 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 0 368.28199999999975 AuxInfo=1/0/N:16,22,27,15,12,11,24,23,13,19,14,21,10,18,20,17,8,7,6,2,3;25,26,9,4,5,1/E:;(1,2)(4,5)/CRV:2.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,20.1;4.1,5.1,6.3/rA:57S3O1OO1O1NNNNCCCCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s6;s10;s11;s6s12;s7s10;s6;s15;s2s7;s17;s18;s3s18;s8s19;s8;s20;s21s23;s9;s9;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s16;s19;s22;s22;s8;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3576273 0.0539507 0.0508218 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= 25651 NPrTT= 127916 LenC2= 18450 LenP2D= 54355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.22D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 312 312 312 312 312 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1619.26045388690 -1618.50125750109 0.759196385816 -1619.41814910006 -0.916891598967 -1619.54868781645 -0.130538716396 -1619.95161977755 -0.402931961104 -1619.99187467842 -0.040254900862 -1620.05236582699 -0.060491148578 -1620.05933765097 -0.006971823976 -1620.06513865877 -0.005801007796 -1620.06563361108 -0.000494952317 -1620.06571582412 -0.000082213033 -1620.06574055631 -0.000024732194 -1620.06574630334 -0.000005747027 -1620.06574935568 -0.000003052342 -1620.06574404347 0.000005312211 -1620.06575319370 -0.000009150227 -1620.06575427842 -0.000001084722 -1620.06575434204 -0.000000063623 -1620.06575434371 -0.000000001671 -1620.06575434377 -0.000000000059 -1620.06575434376 0.000000000013 -1620.06575434376 -0.000000000001 -1620.06575434382 -0.000000000059 -1620.06575434 23 1.613057916740e+03 -9.040205453920e+03 3.185641970877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366016 IEndB= 366016 NGot= 402653184 MDV= 402418391 LenX= 402418391 LenY= 402303706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652272 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 1.84D+03 3.52D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 8.42D+02 6.75D+00. 171 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 2.53D+00 2.91D-01. 171 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 1.02D-03 2.86D-03. 99 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 1.72D-07 2.70D-05. 10 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 1.48D-11 4.86D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 3.13D-15 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 796 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 500.245 -36.118 269.627 35.613 7.625 209.350 900.207 -52.613 561.979 146.447 15.249 464.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10164.400S 2017-05-24T20:47:08.000+02:00 -88.22512 -18.82168 -18.73065 -18.72825 -18.72151 -14.08049 -14.01596 -14.01272 -13.97426 -9.99528 -9.98817 -9.98407 -9.97186 -9.96560 -9.93246 -9.92359 -9.92154 -9.92102 -9.91762 -9.91702 -9.91700 -9.91656 -9.90935 -9.90687 -9.89134 -9.89106 -9.87364 -7.81776 -5.83839 -5.83652 -5.83265 -0.99335 -0.93421 -0.92278 -0.91055 -0.84028 -0.83527 -0.82696 -0.81977 -0.79458 -0.71810 -0.70972 -0.70591 -0.67442 -0.66861 -0.64553 -0.64420 -0.63533 -0.61505 -0.59680 -0.57515 -0.56496 -0.54857 -0.53469 -0.52809 -0.52173 -0.50878 -0.50078 -0.49033 -0.48248 -0.45547 -0.44913 -0.43674 -0.43480 -0.43259 -0.42382 -0.41305 -0.40827 -0.40761 -0.40521 -0.40062 -0.39225 -0.39054 -0.38191 -0.37569 -0.37164 -0.36629 -0.36074 -0.35756 -0.35330 -0.34859 -0.34575 -0.33806 -0.33685 -0.33508 -0.33423 -0.33114 -0.32876 -0.32527 -0.30364 -0.30195 -0.29800 -0.29389 -0.28407 -0.28351 -0.27925 -0.27549 -0.24039 -0.22377 -0.21613 -0.20892 -0.20804 -0.20512 -0.19884 -0.19205 -0.17421 -0.14985 -0.10788 -0.07334 -0.03912 -0.01775 -0.00820 0.01488 0.01771 0.02493 0.04400 0.06976 0.07645 0.08190 0.09170 0.09274 0.09644 0.09765 0.10216 0.10630 0.11167 0.11253 0.11575 0.11670 0.11894 0.12326 0.13066 0.13952 0.14177 0.14362 0.14852 0.15095 0.15172 0.16080 0.16163 0.16486 0.16624 0.17039 0.17949 0.18020 0.18465 0.18566 0.18878 0.19017 0.19159 0.19674 0.20223 0.20655 0.21262 0.21294 0.21644 0.21896 0.22022 0.22499 0.22761 0.23028 0.23588 0.24269 0.24584 0.24779 0.25052 0.26032 0.26872 0.27208 0.27590 0.28060 0.28870 0.28984 0.29108 0.29843 0.30193 0.30478 0.31076 0.31166 0.32300 0.32595 0.32862 0.33472 0.33685 0.34086 0.34444 0.35003 0.35416 0.35896 0.36758 0.37407 0.37544 0.38044 0.38580 0.38892 0.39914 0.40301 0.41731 0.41876 0.42193 0.42761 0.42871 0.43904 0.44656 0.45392 0.45852 0.46366 0.47233 0.47962 0.49157 0.49658 0.50530 0.51389 0.51687 0.53257 0.54166 0.55191 0.55914 0.56717 0.58397 0.58556 0.59238 0.60155 0.60551 0.61407 0.63337 0.64045 0.64467 0.64982 0.66016 0.67946 0.68593 0.70393 0.72852 0.74181 0.76880 0.77255 0.77990 0.78330 0.78830 0.79717 0.80714 0.81846 0.82257 0.83154 0.84622 0.85451 0.85912 0.88292 0.88603 0.89797 0.90182 0.90922 0.91394 0.91746 0.92157 0.94162 0.94997 0.95814 0.96559 0.97859 0.99339 1.00800 1.01122 1.02267 1.02417 1.03778 1.04375 1.05351 1.06119 1.06318 1.07178 1.07500 1.07914 1.09098 1.09783 1.10538 1.10807 1.11975 1.12431 1.12779 1.14051 1.14673 1.16980 1.17520 1.18349 1.19744 1.20524 1.20813 1.22610 1.23814 1.26244 1.30013 1.30663 1.32198 1.33327 1.36258 1.38840 1.39571 1.43261 1.46773 1.49129 1.54726 1.56796 1.59278 1.74214 1.78179 5.11967 5.14416 5.24459 7.27711 22.27097 22.48267 22.49145 22.49730 22.51302 22.51795 22.55623 22.57249 22.57369 22.58245 22.60969 22.62551 22.64708 22.66764 22.67215 22.68822 22.72331 22.78440 31.46047 31.46453 31.53037 31.56391 41.43289 41.47641 41.53125 41.58592 191.49386 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 S O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.907841 -0.306812 -0.335954 -0.620275 -0.597106 -0.127747 -0.364542 -0.282566 -0.255793 -0.002002 -0.475541 -0.467945 -0.364858 -0.476091 -0.328015 -0.697961 0.162716 0.123365 -0.556777 0.272507 0.542146 -0.543918 -0.371456 -0.367219 -0.605338 -0.607872 -0.526366 0.253378 0.217526 0.209437 0.221356 0.216294 0.174655 0.226055 0.231207 0.250683 0.179665 0.232051 0.354585 0.217962 0.223785 0.209970 0.284839 0.250997 0.296186 0.331784 0.248422 0.312599 0.272329 0.190874 0.242954 0.274099 0.243744 0.190363 0.243224 0.233407 0.239150 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 S O O O O N N N N C C C C C C C C C C C C C C C C C C 0.907841 -0.306812 -0.335954 -0.620275 -0.597106 -0.127747 -0.009957 0.049217 -0.255793 0.251376 -0.048578 -0.030295 0.035852 0.005800 0.083702 -0.046245 0.162716 0.123365 -0.271939 0.272507 0.542146 0.003265 -0.123034 -0.054620 0.100819 0.100334 0.189415 0.00000 5.05614995e-03 4.39381211e-01 -1.02672151e+00 5.00244543e+02 -3.61179336e+01 2.69627303e+02 3.56130684e+01 7.62549017e+00 2.09350169e+02 -8.4844 -2.5456 0.0013 0.0017 0.0022 3.0080 9.8914 15.7432 21.2729 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 7.4845 15.6126 21.2454 25.8566 31.4839 39.0430 52.1319 55.7158 58.0486 63.1560 78.6817 82.2746 102.0895 114.1826 129.0222 139.4827 158.7243 173.6103 178.7989 200.9201 212.2021 215.1556 220.2739 230.1597 234.0140 240.4599 248.5333 260.6192 277.9848 281.8009 301.7231 314.8087 342.8731 352.0413 354.8616 370.2980 378.4794 398.1310 407.5216 415.7144 429.4388 442.7708 454.8338 497.3802 533.2527 563.6448 569.5376 593.7470 603.6493 633.2655 671.1048 696.7209 708.2068 714.7444 754.3002 761.9995 771.9675 793.9333 807.2914 820.8392 831.4980 834.0522 859.2274 870.0436 880.9273 896.4729 905.3775 933.0421 945.1053 959.0660 973.7450 983.3272 985.8113 987.9984 1007.6747 1018.9646 1033.6996 1072.2191 1073.2104 1088.9214 1096.2309 1099.7692 1100.9534 1113.4977 1122.2300 1127.5302 1147.4061 1152.9192 1163.4617 1181.2546 1188.6693 1191.4899 1201.6913 1204.3477 1206.8081 1225.8901 1235.9417 1248.8092 1256.5632 1278.1207 1290.9995 1295.0373 1298.2342 1309.3686 1338.1820 1339.7623 1353.3256 1356.4536 1378.5274 1388.9635 1389.5767 1402.4034 1413.2747 1414.4287 1435.7973 1437.8665 1456.0609 1458.3504 1460.4076 1462.3296 1468.2557 1469.2418 1470.9365 1472.4383 1472.7438 1474.4879 1474.6611 1487.0988 1487.5633 1496.6628 1524.0930 1531.9774 1575.7095 1598.0404 1628.6323 2836.8538 2844.7936 2896.3827 2899.4305 2931.8603 2978.0951 2982.7005 3000.8524 3008.7411 3014.8435 3016.1863 3017.6124 3022.0051 3032.0661 3055.4585 3074.6074 3077.3104 3079.2990 3079.8758 3080.5037 3084.1064 3087.4110 3092.3747 3111.0676 3124.1200 3131.1743 3171.6622 3236.2279 3455.6532 3523.8306 4.4474 4.2269 3.8198 5.5343 3.9281 4.1658 3.5282 3.6191 4.4046 6.0521 2.6092 4.6424 5.1702 4.5768 4.0840 3.7214 2.1363 2.0921 3.8127 4.9394 3.3341 2.5489 1.1791 2.7029 1.5815 1.2803 1.7197 2.5651 2.8163 2.8189 3.2843 4.4151 2.2891 4.4879 4.6913 3.5596 4.6362 3.5529 4.9923 7.0593 2.7470 3.5743 4.8629 3.6734 2.9449 2.7838 3.0160 3.6866 2.5364 2.1852 5.2879 4.6373 3.9702 1.1319 3.4853 4.6931 10.6447 1.2014 2.4437 1.9245 1.4042 1.5163 4.2130 2.4236 2.6422 7.7979 2.1453 2.2814 1.4712 2.0198 1.5141 1.5013 1.6374 2.6961 2.1729 1.3527 2.6361 2.1534 1.2338 2.4047 2.0470 1.4562 2.1615 1.2539 2.0905 1.5461 1.7766 1.3886 1.5004 6.1398 1.7660 2.0062 1.9678 2.2948 1.6822 1.3101 2.9973 1.3309 1.7333 1.2236 2.0264 1.2677 1.3664 1.2859 1.3519 1.3307 1.5443 1.8126 1.3470 4.3772 1.3129 1.1293 1.1476 2.9425 1.1348 1.2039 1.0986 1.1699 1.0603 1.0885 1.0505 1.0467 1.0486 1.1905 1.1160 1.0580 1.0633 1.6985 1.1612 1.0906 1.8666 2.1224 5.2058 5.2533 6.1677 1.0722 1.0708 1.0475 1.0470 1.0839 1.0316 1.0355 1.0594 1.0655 1.0591 1.0860 1.0841 1.0879 1.0868 1.1023 1.1051 1.0989 1.0968 1.1046 1.0982 1.1053 1.1003 1.0966 1.0556 1.0915 1.1014 1.0920 1.1208 1.0802 1.0768 0.0001 0.0006 0.0010 0.0022 0.0023 0.0037 0.0056 0.0066 0.0087 0.0142 0.0095 0.0185 0.0317 0.0352 0.0401 0.0427 0.0317 0.0372 0.0718 0.1175 0.0885 0.0695 0.0337 0.0844 0.0510 0.0436 0.0626 0.1027 0.1282 0.1319 0.1762 0.2578 0.1586 0.3277 0.3481 0.2876 0.3913 0.3318 0.4885 0.7188 0.2985 0.4129 0.5927 0.5354 0.4934 0.5211 0.5764 0.7657 0.5445 0.5163 1.4032 1.3263 1.1732 0.3407 1.1684 1.6055 3.7375 0.4462 0.9383 0.7640 0.5720 0.6215 1.8326 1.0809 1.2081 3.6923 1.0361 1.1702 0.7742 1.0946 0.8458 0.8553 0.9376 1.5506 1.3000 0.8275 1.6596 1.4586 0.8373 1.6800 1.4493 1.0377 1.5436 0.9160 1.5512 1.1581 1.3781 1.0875 1.1966 5.0477 1.4702 1.6781 1.6742 1.9611 1.4434 1.1600 2.6976 1.2229 1.6125 1.1777 1.9899 1.2527 1.3568 1.2990 1.4263 1.4073 1.6664 1.9650 1.5082 4.9754 1.4937 1.3086 1.3505 3.4685 1.3783 1.4664 1.3723 1.4659 1.3324 1.3714 1.3343 1.3312 1.3367 1.5207 1.4262 1.3552 1.3624 2.2131 1.5140 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