Gaussian 09 GINC-KIMIK2034 CBGUSER 000246710 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 376.2757999999997 0 1 AuxInfo=1/0/N:29,30,27,28,25,26,19,20,23,24,21,22,17,18,11,12,13,14,9,10,7,8,5,6,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,27.1,28.1/rA:52OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8;s7;s8;s9;s10;s1s3s6;s2s4s6;s9;s10;s11;s12;s13s19;s14s20;s13;s14;s17;s18;s23s25;s24s26;s1;s2;s5;s6;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27633.inp" -scrdir="/scratch/" chk=000246710.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246710 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 15 29 16 30 15 16 6 7 8 31 15 16 32 9 11 10 12 13 17 14 18 19 33 20 34 21 23 22 24 25 35 26 36 21 37 22 38 39 40 27 41 28 42 27 43 28 44 45 46 47 48 49 50 51 52 1.3785 1.4536 1.3718 1.456 1.2021 1.2049 1.5519 1.5203 1.5193 1.1326 1.5208 1.521 1.1319 1.4423 1.3772 1.4399 1.3774 1.4208 1.4322 1.4204 1.4324 1.4234 1.0914 1.4231 1.0908 1.4312 1.432 1.4309 1.4326 1.3724 1.0907 1.3713 1.0963 1.37 1.0892 1.3711 1.0895 1.0887 1.089 1.3715 1.089 1.3714 1.0893 1.4244 1.089 1.4253 1.0888 1.0887 1.0887 1.0946 1.0947 1.0952 1.0955 1.0955 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 6 6 6 7 7 8 5 5 5 15 15 16 5 5 9 5 5 10 7 7 13 8 8 14 7 7 19 8 8 20 9 9 21 10 10 22 1 1 3 2 2 4 9 9 25 10 10 26 11 11 21 12 12 22 13 13 19 14 14 20 13 13 27 14 14 28 17 17 27 18 18 28 23 23 25 24 24 26 1 1 1 47 47 48 2 2 2 50 50 51 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 29 30 7 8 31 8 31 31 15 16 32 16 32 32 9 11 11 10 12 12 13 17 17 14 18 18 19 33 33 20 34 34 21 23 23 22 24 24 3 6 6 4 6 6 25 35 35 26 36 36 21 37 37 22 38 38 19 39 39 20 40 40 27 41 41 28 42 42 27 43 43 28 44 44 25 45 45 26 46 46 47 48 49 48 49 49 50 51 52 51 52 52 116.75 116.7353 113.0285 109.943 105.9193 110.1803 107.802 109.8335 109.9088 111.9323 109.2611 110.8356 108.8154 105.9623 119.0137 121.4513 119.5322 120.2524 119.9834 119.7625 118.8881 122.9585 118.153 118.8721 122.8365 118.2911 121.2183 121.4236 117.3565 121.0373 120.7946 118.1643 119.8594 119.7033 120.4371 119.7605 119.5306 120.7087 122.7043 106.6924 130.5968 122.9361 110.3629 126.6945 121.095 119.0989 119.8043 121.119 118.3999 120.4686 120.3902 118.5382 121.0715 120.3494 118.621 121.0292 120.1051 118.7841 121.1107 120.2052 118.787 121.0077 120.5722 118.5505 120.8773 120.6196 118.503 120.8774 120.4602 120.7444 118.7952 120.3481 120.8593 118.7926 120.0139 121.0797 118.9063 120.0798 121.0479 118.8721 109.2405 109.8212 102.5401 110.8423 112.0978 111.9627 107.7805 110.7898 102.6724 111.079 112.1794 111.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 15 15 15 30 30 16 16 16 7 7 7 8 8 8 31 31 31 6 6 8 8 31 31 6 6 7 7 31 31 5 5 16 16 32 32 5 5 15 15 32 32 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 7 7 33 33 8 8 34 34 9 9 23 23 9 9 21 21 10 10 24 24 10 10 22 22 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 41 41 14 14 42 42 17 17 43 43 18 18 44 44 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 15 15 29 29 29 16 16 30 30 30 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 3 6 47 48 49 4 6 50 51 52 15 16 32 15 16 32 15 16 32 9 11 9 11 9 11 10 12 10 12 10 12 1 3 1 3 1 3 2 4 2 4 2 4 13 17 13 17 19 33 19 33 14 18 14 18 20 34 20 34 21 23 21 23 25 35 25 35 22 24 22 24 26 36 26 36 21 37 21 37 22 38 22 38 19 39 19 39 27 41 27 41 20 40 20 40 28 42 28 42 27 43 27 43 28 44 28 44 13 39 13 39 14 40 14 40 25 45 25 45 26 46 26 46 23 45 23 45 24 46 24 46 -0.0847 -179.251 65.13 -56.6313 -175.804 2.9136 -177.9585 83.0345 -38.6845 -158.3812 -59.2708 177.1121 60.064 177.1568 53.5397 -63.5084 58.5486 -65.0684 177.8834 156.9815 -23.6368 -79.577 99.8047 40.2692 -140.3491 -104.3899 76.0899 130.3899 -49.1303 11.781 -167.7392 134.3317 -44.7444 -101.4131 79.5108 14.7246 -164.3514 61.1107 -119.8022 -61.9834 117.1037 -179.8739 -0.7868 -179.6361 0.5929 0.9702 -178.8009 179.8072 0.289 -0.8143 179.6675 -178.2445 1.9314 1.2768 -178.5474 178.9983 -0.2727 -0.5242 -179.7952 -0.5102 179.6552 179.2719 -0.5627 -179.7937 0.687 0.4337 -179.0857 -1.1338 179.0175 178.6984 -1.1503 -179.0404 2.2434 1.1344 -177.5817 0.1792 -179.7435 179.7164 -0.2064 -0.3969 179.8406 178.8928 -0.8697 -0.1163 179.9623 179.717 -0.2043 0.3059 -179.7233 -179.5277 0.443 0.2368 -179.6467 -179.9164 0.2001 0.381 -179.6074 -179.4662 0.5454 -0.0358 -179.9154 179.4802 -0.3994 -0.3252 179.6782 178.3646 -1.6321 0.2951 -179.7854 -179.7841 0.1354 0.5395 -179.5796 -179.7038 0.1771 0.1003 -179.978 -179.8698 0.0519 0.449 -179.7187 -179.5629 0.2694 -0.2379 179.8387 179.644 -0.2794 -0.4827 179.6814 179.514 -0.3219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 129982 LenC2= 21884 LenP2D= 67502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.48D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00147 0.00507 0.00554 0.00928 0.00970 0.01111 0.01441 0.01512 0.01669 0.01700 0.01709 0.01719 0.01820 0.01845 0.01899 0.01943 0.01950 0.01966 0.01975 0.01991 0.01998 0.02030 0.02050 0.02062 0.02073 0.02099 0.02102 0.02111 0.02118 0.02136 0.02152 0.02176 0.02206 0.02253 0.02262 0.02284 0.02301 0.02786 0.03946 0.04540 0.04816 0.04997 0.05237 0.06152 0.06634 0.07179 0.10153 0.10204 0.10586 0.10647 0.13356 0.15870 0.15969 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16011 0.16031 0.16054 0.16074 0.16151 0.16211 0.18257 0.18597 0.19348 0.21843 0.21972 0.22024 0.22066 0.22133 0.22585 0.22679 0.23258 0.23682 0.24227 0.24427 0.24657 0.24795 0.24946 0.24973 0.25008 0.25242 0.25696 0.26430 0.27896 0.30112 0.30309 0.30321 0.30613 0.31081 0.31457 0.32054 0.33925 0.34181 0.34208 0.34222 0.34246 0.34274 0.34283 0.34343 0.34700 0.34797 0.34876 0.34898 0.34909 0.34921 0.34930 0.34940 0.34949 0.34958 0.34961 0.34986 0.35336 0.36386 0.37543 0.37651 0.38303 0.38720 0.38754 0.39626 0.39704 0.40097 0.40561 0.41230 0.41245 0.42017 0.43093 0.43352 0.46261 0.47899 0.48527 0.48655 0.49238 0.49671 0.49881 0.49921 0.50135 0.50703 0.53885 0.91131 1.02971 RFO step: Lambda=-2.45226459D-07. 1 2 3 0.00201051 0.00000238 0.00000000 0.00000179 0.00000007 0.00000007 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 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 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-0.00002 0.00005 -0.00003 0.00004 0.00001 0.00004 0.00002 -0.00008 -0.00011 0.00005 0.00002 0.00007 0.00010 -0.00007 -0.00004 0.00000 -0.00022 -0.00009 -0.00031 0.00001 0.00009 -0.00008 0.00000 -0.00003 -0.00010 -0.00005 -0.00012 0.00000 0.00002 0.00002 0.00004 0.00006 0.00014 0.00009 0.00017 -0.00005 -0.00007 -0.00008 -0.00010 2.64135 2.80528 2.63045 2.80473 2.35655 2.35850 2.96211 2.91023 2.91527 2.08499 2.89808 2.90310 2.08129 2.74020 2.64804 2.73709 2.64775 2.74272 2.71435 2.74833 2.71888 2.70094 2.06873 2.69404 2.07061 2.70918 2.71027 2.70624 2.71168 2.63985 2.06548 2.63951 2.06751 2.63093 2.07009 2.63436 2.06972 2.07200 2.07197 2.63681 2.07256 2.63578 2.07252 2.70074 2.07022 2.70265 2.07086 2.07024 2.07010 2.08419 2.08398 2.07616 2.08413 2.08329 2.07639 2.01452 2.02214 1.95828 1.92649 1.83490 1.94707 1.87010 1.92278 1.92221 1.96003 1.93759 1.92026 1.89993 1.82087 2.07830 2.13287 2.07179 2.13241 2.07185 2.07877 2.08202 2.14536 2.05581 2.07344 2.15711 2.05258 2.12692 2.10540 2.05084 2.12763 2.07922 2.07620 2.08899 2.08792 2.10628 2.09111 2.08801 2.10407 2.15553 1.91359 2.21406 2.15947 1.94095 2.18275 2.11792 2.09503 2.07018 2.11906 2.09281 2.07114 2.09923 2.08147 2.10248 2.09524 2.08596 2.10197 2.09741 2.07757 2.10820 2.10010 2.07584 2.10724 2.11185 2.06898 2.10236 2.11398 2.06723 2.10197 2.10441 2.09040 2.08837 2.10581 2.08955 2.08783 2.08845 2.10233 2.09240 2.08691 2.10326 2.09301 1.92068 1.92236 1.82877 1.90613 1.94300 1.94197 1.90943 1.92388 1.82893 1.91427 1.93901 1.94666 -0.01402 3.12348 1.05840 -1.04406 -3.13424 0.03500 -3.11353 1.26100 -0.84535 -2.94195 -1.08130 3.05524 1.02426 3.01849 0.87186 -1.15913 0.94539 -1.20125 3.05095 2.80941 -0.35561 -1.30175 1.81642 0.80406 -2.36095 -1.76551 1.35680 2.32793 -0.83296 0.25322 -2.90766 2.57129 -0.57456 -1.54213 1.59520 0.44324 -2.70261 1.23006 -1.91858 -0.91768 2.21686 -2.95315 0.18139 3.12481 -0.01833 0.00582 -3.13732 -3.12062 0.02869 -0.00237 -3.13625 3.12802 -0.02486 0.00579 3.13610 -3.11754 0.04234 0.00536 -3.11794 -0.00639 3.13492 3.13667 -0.00520 -3.13415 0.01882 0.00592 -3.12430 -0.01238 3.12908 3.13982 -0.00190 -3.12484 0.03738 0.00560 -3.11537 -0.00064 -3.14063 3.13347 -0.00652 -0.01009 3.13724 3.11324 -0.02261 0.00344 -3.13992 -3.13787 0.00195 0.00136 -3.13935 -3.14052 0.00196 0.00792 -3.13646 -3.13354 0.00526 -0.00266 3.14089 3.13880 -0.00084 -0.00271 -3.14139 3.12767 -0.01101 -0.00478 3.13605 3.11644 -0.02592 0.00010 -3.13970 3.14007 0.00028 0.00320 -3.13554 3.13900 0.00025 0.00199 -3.14095 -3.14051 -0.00027 0.00363 -3.13767 -3.13995 0.00193 -0.00136 3.14158 3.13732 -0.00292 0.00006 3.14137 -3.14077 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000024 0.009204 0.002010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.559623e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 15 29 16 30 15 16 6 7 8 31 15 16 32 9 11 10 12 13 17 14 18 19 33 20 34 21 23 22 24 25 35 26 36 21 37 22 38 39 40 27 41 28 42 27 43 28 44 45 46 47 48 49 50 51 52 1.398 1.4844 1.3923 1.4841 1.247 1.248 1.5675 1.5401 1.5426 1.1033 1.5336 1.5361 1.1014 1.45 1.4013 1.4485 1.4011 1.4514 1.4363 1.4543 1.4387 1.4293 1.0947 1.4256 1.0957 1.4336 1.4342 1.4321 1.4349 1.3969 1.093 1.3968 1.0941 1.3922 1.0954 1.394 1.0952 1.0964 1.0964 1.3953 1.0967 1.3948 1.0967 1.4292 1.0955 1.4301 1.0958 1.0955 1.0954 1.1029 1.1028 1.0987 1.1029 1.1024 1.0988 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 6 6 6 7 7 8 5 5 5 15 15 16 5 5 9 5 5 10 7 7 13 8 8 14 7 7 19 8 8 20 9 9 21 10 10 22 1 1 3 2 2 4 9 9 25 10 10 26 11 11 21 12 12 22 13 13 19 14 14 20 13 13 27 14 14 28 17 17 27 18 18 28 23 23 25 24 24 26 1 1 1 47 47 48 2 2 2 50 50 51 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 29 30 7 8 31 8 31 31 15 16 32 16 32 32 9 11 11 10 12 12 13 17 17 14 18 18 19 33 33 20 34 34 21 23 23 22 24 24 3 6 6 4 6 6 25 35 35 26 36 36 21 37 37 22 38 38 19 39 39 20 40 40 27 41 41 28 42 42 27 43 43 28 44 44 25 45 45 26 46 46 47 48 49 48 49 49 50 51 52 51 52 52 115.4177 115.8515 112.204 110.3856 105.1202 111.5625 107.1414 110.1725 110.1409 112.298 111.0215 110.0225 108.8509 104.3257 119.0737 122.2097 118.7036 122.1752 118.7121 119.1032 119.2913 122.9191 117.7895 118.7969 123.5982 117.6019 121.8653 120.6315 117.5018 121.9075 119.1268 118.9576 119.6902 119.6299 120.6799 119.8134 119.6372 120.5494 123.4922 109.6337 126.8737 123.7128 111.2046 125.0816 121.3464 120.0407 118.6097 121.412 119.9231 118.6547 120.2762 119.2585 120.4652 120.0471 119.5129 120.4392 120.1723 119.0355 120.7921 120.3272 118.9331 120.7396 120.9991 118.5423 120.4586 121.122 118.4439 120.434 120.5761 119.7698 119.6539 120.6575 119.7187 119.6238 119.6582 120.4579 119.8839 119.5685 120.5099 119.9216 110.0562 110.1502 104.7898 109.2035 111.3184 111.2598 109.4043 110.2415 104.793 109.6725 111.0874 111.5369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 29 29 15 15 15 30 30 16 16 16 7 7 7 8 8 8 31 31 31 6 6 8 8 31 31 6 6 7 7 31 31 5 5 16 16 32 32 5 5 15 15 32 32 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 7 7 33 33 8 8 34 34 9 9 23 23 9 9 21 21 10 10 24 24 10 10 22 22 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 41 41 14 14 42 42 17 17 43 43 18 18 44 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 15 15 29 29 29 16 16 30 30 30 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 3 6 47 48 49 4 6 50 51 52 15 16 32 15 16 32 15 16 32 9 11 9 11 9 11 10 12 10 12 10 12 1 3 1 3 1 3 2 4 2 4 2 4 13 17 13 17 19 33 19 33 14 18 14 18 20 34 20 34 21 23 21 23 25 35 25 35 22 24 22 24 26 36 26 36 21 37 21 37 22 38 22 38 19 39 19 39 27 41 27 41 20 40 20 40 28 42 28 42 27 43 27 43 28 44 28 44 13 39 13 39 14 40 14 40 25 45 25 45 26 46 26 46 23 45 23 45 24 46 24 -0.8211 178.9566 60.6256 -59.8354 -179.5944 1.978 -178.3689 72.3766 -48.3072 -168.4434 -61.9873 175.0175 58.6521 172.9021 49.9069 -66.4585 54.1193 -68.8759 174.7587 160.9189 -20.4095 -74.62 104.0516 46.0383 -135.2901 -101.0905 77.7748 133.4348 -47.6999 14.5665 -166.5682 147.4749 -32.7569 -88.2069 91.5613 25.5399 -154.6918 70.5875 -109.7651 -52.4743 127.1731 -169.0892 10.5582 179.0553 -1.0475 0.3368 -179.766 -178.8038 1.6381 -0.1276 -179.6857 179.1917 -1.452 0.3307 179.687 -178.5962 2.4511 0.3046 -178.6481 -0.3794 179.605 179.7181 -0.2975 -179.5623 1.0966 0.3364 -179.0047 -0.7049 179.2872 179.9001 -0.1078 -179.0409 2.1329 0.3226 -178.5037 -0.0463 -179.9603 179.525 -0.389 -0.5744 179.7494 178.3799 -1.2962 0.2085 -179.9054 -179.7757 0.1104 0.0777 -179.8725 -179.9381 0.1117 0.4508 -179.7048 -179.5413 0.3032 -0.1546 179.9587 179.8375 -0.0492 -0.151 -179.9824 179.1993 -0.6321 -0.2779 179.6768 178.5628 -1.4825 0.0052 -179.8788 179.9181 0.0341 0.1829 -179.6587 179.856 0.0144 0.1157 -179.9574 -179.935 -0.0081 0.2085 -179.7761 -179.9071 0.1084 -0.0816 179.9911 179.7501 -0.1772 0.0065 179.9911 -179.9483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.2757999999997 AuxInfo=1/0/N:29,30,27,28,25,26,19,20,23,24,21,22,17,18,11,12,13,14,9,10,7,8,5,6,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,27.1,28.1/rA:52OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8;s7;s8;s9;s10;s1s3s6;s2s4s6;s9;s10;s11;s12;s13s19;s14s20;s13;s14;s17;s18;s23s25;s24s26;s1;s2;s5;s6;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1886797 0.1569010 0.1109423 -10.03154 -9.94820 -9.94576 -9.93635 -9.92575 -9.91506 -9.91503 -9.91475 -9.91395 -9.91143 -9.91109 -9.90538 -9.90512 -9.90462 -9.90300 -9.90231 -9.90211 -9.90199 -9.90149 -9.90097 -9.90094 -9.90072 -9.90055 -9.89981 -9.89828 -1.03752 -1.03190 -0.95424 -0.95186 -0.81222 -0.80052 -0.77384 -0.75151 -0.74622 -0.71651 -0.70286 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.2900 0.2842 0.2540 0.4790 -156.2005 -161.5105 -166.8220 9.8375 13.7296 -0.0741 5.3105 0.0005 -5.3110 9.8375 13.7296 -0.0741 -33.3720 -28.0320 -44.3220 -51.8671 43.7116 -1.2187 29.9489 26.3974 23.7164 -41.3100 -6462.8305 -4869.3457 -1904.8563 16.3052 13.1473 122.2811 28.4838 -131.2202 57.3054 -1742.8645 -1399.1766 -1187.8440 -38.8196 -51.8333 4.1827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2757999999997 AuxInfo=1/0/N:29,30,27,28,25,26,19,20,23,24,21,22,17,18,11,12,13,14,9,10,7,8,5,6,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,27.1,28.1/rA:52OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8;s7;s8;s9;s10;s1s3s6;s2s4s6;s9;s10;s11;s12;s13s19;s14s20;s13;s14;s17;s18;s23s25;s24s26;s1;s2;s5;s6;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1821068 0.1535017 0.1062760 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= 335 335 335 335 335 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 25200 NPrTT= 129982 LenC2= 21746 LenP2D= 66729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.62D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 335 336 336 336 336 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1302.69726513163 -1302.67166914561 0.025595986017 -1302.99317955987 -0.321510414264 -1303.02073965058 -0.027560090706 -1303.16465742654 -0.143917775962 -1303.17062852275 -0.005971096205 -1303.17104533252 -0.000416809777 -1303.17144993181 -0.000404599288 -1303.17146248734 -0.000012555523 -1303.17161247584 -0.000149988509 -1303.17163658089 -0.000024105047 -1303.17162592256 0.000010658335 -1303.17163784352 -0.000011920967 -1303.17163832788 -0.000000484356 -1303.17163833484 -0.000000006960 -1303.17163833529 -0.000000000446 -1303.17163833532 -0.000000000035 -1303.17163833541 -0.000000000088 -1303.17163834 18 1.298237782854e+03 -8.856181285710e+03 3.345606540542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14111361e-01 1.11821729e-01 9.99366723e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004968554 -0.005453950 -0.017465998 -0.012805103 0.003882027 0.010590607 -0.017300896 0.013906104 0.066861726 0.043832889 -0.027234152 -0.046696434 0.001083510 0.002300073 0.019478281 -0.002608156 0.003841599 -0.019548366 0.007147324 0.002297348 0.012356809 0.002200595 0.000664221 0.015931742 0.010718424 -0.003791756 0.002463002 -0.007470375 -0.007685032 0.004967279 -0.008616807 -0.008368466 -0.010821831 0.000723476 0.001945046 -0.015416102 -0.015502438 0.005252492 -0.004753177 0.011968728 0.010004261 -0.009434637 0.018293189 -0.006816928 -0.057321665 -0.039274422 0.020188447 0.027704148 0.010467984 -0.015065236 -0.005091340 -0.016779927 -0.008676184 -0.003212810 0.004074428 -0.013436745 -0.008840871 -0.011820100 -0.007959668 -0.010615845 -0.006238111 0.012815706 0.006386164 0.012019878 0.007643811 0.008744932 -0.007144456 -0.009491245 -0.010524339 -0.001919376 0.001129064 -0.015902958 -0.004866552 0.013450769 0.007385315 0.011191824 0.006714370 0.009213716 0.005918474 0.011211098 0.011193844 0.004745982 0.000733717 0.016184767 -0.001653523 -0.005191542 -0.004113463 0.000964521 -0.000798685 0.007579275 -0.003342512 -0.004796011 -0.017915664 0.003155779 0.000718389 0.018873332 0.000637455 -0.001535563 0.000157316 -0.003137474 -0.001053192 0.000038190 0.001101331 0.001677825 0.001295696 0.004142244 0.002962859 0.001803975 -0.003007289 -0.001772984 -0.002905936 0.000485587 0.000974552 -0.004102630 -0.004817225 0.001480634 -0.001349870 0.003280148 0.002888331 -0.002384179 -0.004744519 0.001283744 -0.001510861 0.003200276 0.002709913 -0.002554059 0.003056729 0.001731429 0.002804409 -0.000515613 -0.001078387 0.004674270 -0.002728489 0.003789966 0.001332263 0.003932689 0.002569738 0.001462849 -0.006115832 -0.000321082 0.002884867 -0.001358803 -0.003627211 0.005116013 -0.004794357 -0.004773739 0.001520404 0.006212331 0.001642387 0.001006136 0.002994503 -0.003074572 -0.001351983 0.006043499 -0.000407590 0.003823692 0.066861726 0.012480093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1303.19097968050 -1303.19095954182 0.000020138678 -1303.19096694079 -0.000007398968 -1303.19134171329 -0.000374772509 -1303.19135701878 -0.000015305490 -1303.19135258928 0.000004429504 -1303.19135725398 -0.000004664696 -1303.19135747208 -0.000000218104 -1303.19135747280 -0.000000000716 -1303.19135747311 -0.000000000318 -1303.19135747316 -0.000000000042 -1303.19135747318 -0.000000000021 -1303.19135747 12 1.296742924344e+03 -8.772161249611e+03 3.304611475241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 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. (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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V V V V V V -18.813727 -18.813220 -18.766313 -18.766195 -10.036698 -10.035014 -9.953373 -9.951134 -9.941328 -9.929955 -9.920636 -9.920482 -9.919518 -9.917860 -9.915688 -9.915203 -9.909290 -9.908906 -9.908139 -9.906395 -9.906332 -9.905983 -9.905553 -9.905279 -9.904901 -9.904842 -9.904536 -9.904280 -9.903023 -9.901491 -1.017460 -1.011238 -0.937981 -0.935989 -0.803535 -0.792859 -0.766847 -0.744666 -0.739993 -0.711940 -0.699755 -0.672860 -0.671154 -0.669219 -0.666518 -0.649438 -0.641289 -0.605025 -0.565794 -0.561242 -0.556966 -0.552418 -0.539308 -0.526929 -0.516199 -0.499876 -0.477600 -0.469997 -0.459937 -0.454400 -0.453868 -0.445396 -0.442248 -0.439234 -0.426765 -0.418945 -0.414989 -0.406774 -0.401474 -0.394315 -0.392356 -0.389418 -0.382906 -0.377443 -0.376138 -0.372073 -0.369271 -0.363172 -0.359679 -0.354492 -0.348575 -0.347581 -0.341952 -0.340601 -0.327481 -0.325404 -0.321161 -0.312839 -0.306678 -0.298532 -0.295474 -0.292924 -0.289818 -0.286321 -0.284823 -0.263784 -0.261274 -0.256053 -0.246124 -0.239392 -0.227886 -0.223411 -0.220981 -0.195852 -0.191101 -0.073462 -0.070511 -0.066391 -0.043503 -0.042809 -0.035318 -0.014570 -0.004079 0.034423 0.038158 0.046924 0.048491 0.082686 0.087803 0.094082 0.095727 0.105201 0.108297 0.115435 0.116731 0.121939 0.123479 0.127258 0.128679 0.130974 0.132720 0.139525 0.143882 0.147509 0.149987 0.155825 0.158343 0.164432 0.168566 0.170858 0.174437 0.178072 0.184371 0.191042 0.193949 0.199716 0.203314 0.206714 0.208342 0.213513 0.221466 0.221653 0.229905 0.232861 0.238646 0.241223 0.242286 0.243872 0.249418 0.252418 0.256214 0.265430 0.267657 0.275838 0.277625 0.279965 0.287529 0.294097 0.298686 0.299499 0.305123 0.307757 0.313513 0.320716 0.323937 0.329469 0.334325 0.335342 0.342411 0.346215 0.351989 0.353725 0.358311 0.360519 0.362902 0.365494 0.370985 0.373800 0.376947 0.382735 0.385022 0.388552 0.390152 0.395531 0.397449 0.402739 0.407109 0.411116 0.412743 0.419674 0.427501 0.429045 0.432102 0.439760 0.444633 0.448682 0.452847 0.458781 0.462522 0.463862 0.476880 0.478039 0.486840 0.489968 0.495178 0.509461 0.510457 0.526032 0.528591 0.535788 0.540095 0.545880 0.555262 0.561283 0.570704 0.585529 0.590458 0.597383 0.604381 0.609586 0.612616 0.614465 0.621477 0.625887 0.642053 0.653619 0.654944 0.658699 0.668619 0.681740 0.694119 0.701457 0.711377 0.721963 0.728481 0.734871 0.746187 0.749362 0.774654 0.788268 0.788685 0.806670 0.826492 0.827928 0.835058 0.840536 0.850933 0.858320 0.875140 0.890669 0.895001 0.908320 0.914381 0.928162 0.934662 0.951927 0.964324 0.965313 0.968883 0.976007 0.988183 0.994295 0.997178 0.999642 1.012281 1.021407 1.031730 1.042461 1.048441 1.059904 1.065294 1.077804 1.084251 1.102043 1.105177 1.109212 1.122495 1.147445 1.149421 1.162574 1.187120 1.190280 1.202057 1.218602 1.238680 1.257594 1.268351 1.274848 1.302074 1.311843 1.339526 1.348551 1.370606 1.408593 1.447550 1.477082 1.501514 1.507529 1.540422 1.582558 1.699937 1.707817 1.769150 1.797814 22.270049 22.369599 22.418005 22.479762 22.482636 22.504623 22.514315 22.542293 22.575090 22.582875 22.585670 22.594483 22.632089 22.634199 22.667692 22.679078 22.684079 22.702067 22.714451 22.738548 22.751109 22.758697 22.771088 22.787294 22.803779 22.814310 41.500486 41.519934 41.558274 41.573351 29.115762 29.115668 29.116558 29.116462 15.955397 15.956209 15.958330 15.958106 15.953918 15.955980 15.953220 15.953897 15.953738 15.953326 15.953003 15.953246 15.955113 15.955295 15.954491 15.953501 15.954883 15.954292 15.954733 15.955208 15.953620 15.954273 15.954499 15.955306 15.953483 15.953362 2.461124 2.525129 2.815458 2.839078 1.446829 1.480822 1.482156 1.515239 1.526229 1.583080 1.610062 1.632600 1.628795 1.637055 1.671655 1.652533 1.651894 1.556876 1.515467 1.457164 1.477337 1.517675 1.516557 1.694513 1.521144 1.661187 1.344910 1.291123 1.401579 1.341576 1.333038 1.226668 1.234169 1.316246 1.413145 1.301682 1.652320 2.115240 1.452710 1.369121 1.460234 1.412537 1.393042 1.365137 1.330068 1.455452 1.413601 1.423033 1.321815 1.286867 1.166650 1.336767 1.486127 1.160449 1.380524 1.388288 1.440626 2.104436 2.182913 1.478922 1.329388 1.369171 1.146480 1.228423 1.471403 2.268172 2.228175 1.298050 1.183240 2.395928 2.405444 1.187527 1.216328 1.250336 1.249842 1.423878 1.439438 2.205611 1.866185 1.466572 1.977310 1.450821 1.477729 1.905579 1.873922 1.692002 1.639148 1.195053 1.386632 1.281777 1.244525 1.269646 1.219105 1.278688 1.325602 1.479849 1.325377 1.439906 1.182536 1.621421 1.305773 1.534610 1.691929 1.194154 1.418192 1.439763 1.495391 1.199629 1.225974 1.403791 1.348525 1.502595 1.447372 1.497641 1.695679 1.359185 1.473888 1.540567 1.425977 1.437300 1.282769 1.365068 1.437714 1.344604 1.165674 1.261402 1.681246 1.219887 1.510540 1.184147 1.240479 1.596730 1.510240 1.581604 1.464318 1.725502 1.911057 1.519963 1.871364 1.842430 1.684174 1.779484 1.507190 1.773589 1.973002 1.617560 1.892525 1.724565 1.654717 1.721297 1.802819 1.739983 1.756476 1.763725 1.781797 1.661133 1.703206 1.900195 1.805315 1.492304 1.778776 1.865261 1.850095 1.734984 1.946951 1.893633 1.874429 1.994637 2.045406 1.908812 2.305671 2.041830 1.859852 1.908866 1.950499 1.814228 2.292859 2.077659 1.840622 2.117409 1.818347 1.916812 2.059880 2.158165 2.129369 2.276527 2.340197 2.259556 2.327735 1.739796 2.099181 2.164852 2.100568 2.005517 2.024549 2.388667 2.189176 2.164881 2.304416 2.350326 2.352416 2.109567 2.155813 2.026479 3.080623 2.883491 2.755402 2.876833 2.530840 2.478935 2.877542 2.740177 2.535867 2.477629 2.560333 2.528566 2.446330 2.399118 2.098480 2.340785 2.229183 2.189524 2.587221 2.481473 2.457623 2.514261 2.814611 2.520310 2.760724 2.674315 2.751199 2.748811 2.805065 2.784457 2.803572 2.911450 2.959507 2.916059 2.970291 2.809129 2.881026 2.935575 2.981299 2.885333 2.904366 2.826550 2.849457 2.644355 2.824264 2.641290 2.701537 2.703363 2.691157 2.737460 2.844149 2.806953 2.744920 2.660597 2.742421 2.803709 2.868842 2.636371 2.652798 2.953023 3.038832 3.108781 2.889335 2.996419 2.983824 3.294100 2.997841 2.917290 3.112384 2.987036 2.963298 2.925799 2.938722 2.999187 3.096859 3.234962 5.110319 5.054709 5.325086 5.431664 57.410378 57.406918 57.403488 57.406055 57.406158 57.390946 57.392227 57.400727 57.399861 57.399005 57.410253 57.406884 57.405879 57.409713 57.402873 57.400824 57.402277 57.405725 57.403810 57.396463 57.402429 57.400149 57.390428 57.390453 57.382062 57.385677 105.847783 105.848300 105.839178 105.837883 1.296742924344D+03 PT19934.400S 2018-01-29T15:10:41.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13236 0.85928 0.95056 0.88290 1.14530 1.08689 1.20510 0.33767 0.26049 0.39851 1.13234 0.85932 0.94725 0.88607 1.10432 1.25303 1.08629 0.29239 0.46123 0.23994 1.13245 0.85918 0.97623 0.82883 1.12990 1.19731 1.08483 0.35444 0.40337 0.20036 1.13245 0.85919 0.97523 0.83449 1.17947 1.02349 1.20806 0.29128 0.32866 0.34526 1.17423 0.81383 0.70847 0.74072 0.88047 0.83928 0.93366 0.03048 0.08870 0.24226 1.17424 0.81381 0.72036 0.69269 0.85813 0.87583 0.92688 0.05475 0.03880 0.17923 1.17433 0.81368 0.74974 0.41589 0.87764 0.88054 0.84474 -0.11159 -0.12536 0.02370 1.17433 0.81368 0.75158 0.37924 0.85756 0.82053 0.92901 -0.07747 0.05846 -0.19131 1.17429 0.81367 0.75036 0.48972 0.90273 0.88208 0.84362 -0.12104 0.02298 0.11068 1.17429 0.81365 0.74860 0.49327 0.87713 0.83074 0.92159 0.01056 0.08446 -0.02282 1.17430 0.81395 0.74696 0.57313 0.90322 0.89922 0.84602 0.08673 0.22011 0.18224 1.17432 0.81392 0.75031 0.56602 0.88674 0.81826 0.93501 0.18446 0.21262 0.07018 1.17432 0.81375 0.75509 0.43988 0.90301 0.88085 0.83977 -0.25258 -0.01107 0.06044 1.17432 0.81375 0.75519 0.44086 0.87278 0.82412 0.92628 -0.10258 0.02154 -0.14291 1.17454 0.81380 0.80055 0.25775 0.82091 0.80406 0.85373 0.11362 0.09870 0.06746 1.17452 0.81369 0.80114 0.24306 0.91088 0.76663 0.80274 0.07413 0.16892 0.05443 1.17433 0.81385 0.75421 0.53721 0.92565 0.88163 0.82907 0.17742 0.09892 0.16081 1.17432 0.81388 0.75384 0.52105 0.88524 0.83511 0.91799 0.16616 0.17635 0.09701 1.17435 0.81407 0.75072 0.53259 0.90041 0.88673 0.84392 0.08364 0.10490 0.20412 1.17436 0.81407 0.75292 0.52785 0.86984 0.81363 0.94467 0.06135 0.14371 0.15718 1.17434 0.81395 0.75216 0.56315 0.91519 0.88316 0.83383 0.18515 0.18110 0.17443 1.17434 0.81394 0.75224 0.56442 0.88594 0.82805 0.91732 0.21574 0.22391 0.10673 1.17435 0.81396 0.75282 0.54614 0.91795 0.87290 0.83936 0.19803 0.13254 0.19341 1.17435 0.81394 0.75272 0.55160 0.86938 0.82161 0.93791 0.16755 0.21440 0.14317 1.17437 0.81405 0.75290 0.53392 0.89731 0.88867 0.83951 0.05042 0.13077 0.21121 1.17435 0.81405 0.75001 0.55049 0.87142 0.81748 0.94186 0.07808 0.15162 0.18677 1.17438 0.81410 0.75381 0.52907 0.89674 0.89127 0.83661 0.03801 0.16925 0.14349 1.17437 0.81411 0.75341 0.52916 0.87430 0.81902 0.93246 0.16637 0.18297 0.00148 1.17433 0.81431 0.75349 0.66512 0.84110 0.85425 0.95605 0.12891 0.14810 0.17503 1.17432 0.81425 0.75138 0.67990 0.72881 0.98251 0.93932 0.07087 0.18937 0.18037 0.50311 0.23321 0.49771 0.21514 0.52009 0.21681 0.51898 0.22603 0.52061 0.22593 0.51554 0.21224 0.51994 0.24896 0.51909 0.25196 0.51943 0.23751 0.51912 0.23773 0.51964 0.23933 0.51914 0.23773 0.51920 0.24769 0.51977 0.24281 0.51945 0.24878 0.51936 0.24793 0.51335 0.24412 0.51340 0.24504 0.51492 0.25164 0.51271 0.23284 0.51060 0.24108 0.51487 0.25198 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 O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.259072 -0.262183 -0.166908 -0.177582 -0.452093 -0.334712 0.456683 0.484391 0.130893 0.068532 -0.445879 -0.411834 0.396548 0.416656 0.194877 0.189867 -0.353090 -0.340951 -0.295446 -0.259589 -0.476466 -0.482638 -0.441454 -0.446622 -0.293113 -0.336141 -0.246729 -0.247643 -0.510690 -0.511087 0.263682 0.287152 0.263097 0.254989 0.253464 0.272222 0.231100 0.228951 0.243066 0.243142 0.241030 0.243124 0.233106 0.237414 0.231774 0.232710 0.242530 0.241561 0.233438 0.254454 0.248320 0.233152 0.00000 -10.03501 -9.95337 -9.95113 -9.94133 -9.92996 -9.92064 -9.92048 -9.91952 -9.91786 -9.91569 -9.91520 -9.90929 -9.90891 -9.90814 -9.90639 -9.90633 -9.90598 -9.90555 -9.90528 -9.90490 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13243 0.85924 0.95355 0.89698 1.17272 1.03874 1.19742 0.38214 0.22193 0.41120 1.13241 0.85926 0.95111 0.90082 1.09196 1.24681 1.07494 0.29906 0.46436 0.24771 1.13254 0.85912 0.97836 0.85506 1.09430 1.23284 1.04784 0.35638 0.41998 0.22912 1.13254 0.85911 0.97873 0.85711 1.17296 1.01471 1.18518 0.30681 0.35903 0.34070 1.17426 0.81384 0.71061 0.73919 0.86726 0.82851 0.94540 0.03451 0.09050 0.22472 1.17426 0.81382 0.72181 0.69424 0.84562 0.87039 0.93781 0.04693 0.05169 0.17485 1.17438 0.81372 0.74891 0.44363 0.86849 0.87724 0.83203 -0.10052 -0.13405 0.04821 1.17437 0.81374 0.74849 0.42815 0.85260 0.81249 0.91674 -0.09051 0.07784 -0.17570 1.17433 0.81370 0.74851 0.51988 0.89101 0.87997 0.83677 -0.12055 0.00515 0.10548 1.17434 0.81369 0.74673 0.52893 0.87200 0.81948 0.91358 -0.02049 0.08985 -0.03797 1.17434 0.81399 0.74702 0.58149 0.89628 0.89806 0.83498 0.08250 0.21435 0.18597 1.17436 0.81394 0.75119 0.57226 0.89084 0.80730 0.92296 0.17671 0.20601 0.07549 1.17435 0.81378 0.75474 0.45264 0.89110 0.88191 0.83356 -0.24451 -0.02492 0.06519 1.17435 0.81378 0.75465 0.45397 0.87162 0.81365 0.92013 -0.12421 0.03572 -0.13733 1.17464 0.81383 0.80092 0.28840 0.79767 0.79807 0.83509 0.12623 0.07217 0.07105 1.17463 0.81369 0.80172 0.27606 0.89835 0.74173 0.79112 0.06330 0.18248 0.04161 1.17436 0.81388 0.75299 0.56053 0.91887 0.87751 0.82282 0.18180 0.09724 0.16766 1.17435 0.81392 0.75220 0.54982 0.88538 0.82319 0.91288 0.16999 0.19824 0.09950 1.17439 0.81410 0.75069 0.54261 0.89199 0.88554 0.83549 0.08673 0.09919 0.20638 1.17439 0.81410 0.75290 0.53831 0.87043 0.80366 0.93798 0.05288 0.15852 0.15251 1.17437 0.81398 0.75158 0.57812 0.90732 0.88171 0.82600 0.18204 0.17497 0.17868 1.17438 0.81397 0.75162 0.58269 0.88661 0.81615 0.91152 0.21284 0.22751 0.10436 1.17438 0.81399 0.75202 0.56211 0.90954 0.87174 0.83157 0.19742 0.12597 0.19888 1.17438 0.81397 0.75203 0.56840 0.87204 0.81143 0.92802 0.15923 0.22074 0.14317 1.17440 0.81408 0.75330 0.54055 0.89039 0.88390 0.83215 0.05241 0.12617 0.21087 1.17440 0.81409 0.75138 0.54873 0.86873 0.80511 0.93495 0.06309 0.16508 0.17374 1.17441 0.81413 0.75379 0.53880 0.88920 0.89009 0.82721 0.04436 0.16635 0.14852 1.17440 0.81414 0.75312 0.54079 0.87831 0.80833 0.92133 0.15726 0.18952 0.01383 1.17437 0.81431 0.75146 0.67618 0.86283 0.84230 0.92487 0.14626 0.14947 0.16666 1.17436 0.81428 0.75105 0.68288 0.71170 0.96933 0.94897 0.07130 0.19183 0.18927 0.51250 0.21452 0.50859 0.20039 0.51953 0.23235 0.51629 0.23389 0.51928 0.22654 0.51671 0.22401 0.51667 0.25638 0.51613 0.25821 0.51587 0.24496 0.51581 0.24478 0.51616 0.24692 0.51591 0.24496 0.51618 0.25519 0.51641 0.25280 0.51614 0.25557 0.51602 0.25442 0.50933 0.24504 0.50987 0.24638 0.51285 0.25194 0.50896 0.23647 0.50869 0.24426 0.51289 0.25369 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 O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.266338 -0.268438 -0.205527 -0.206905 -0.428802 -0.331421 0.427948 0.441786 0.145738 0.099883 -0.428976 -0.391080 0.402160 0.423671 0.221935 0.215321 -0.367658 -0.379460 -0.287111 -0.255689 -0.468772 -0.481659 -0.437619 -0.443419 -0.278222 -0.299304 -0.246866 -0.251041 -0.508703 -0.504986 0.272981 0.291023 0.248117 0.249818 0.254181 0.259283 0.226950 0.225660 0.239171 0.239409 0.236926 0.239131 0.228637 0.230788 0.228295 0.229555 0.245631 0.243752 0.235213 0.254569 0.247042 0.233419 0.00000 -2.21023570e-02 -1.14198559e-01 2.29155294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0562 -0.2903 0.5825 0.6532 -155.9736 -157.1614 -167.5158 8.3668 14.8371 -2.6974 4.2433 3.0555 -7.2989 8.3668 14.8371 -2.6974 -18.7694 -65.2122 -35.3294 -48.4316 39.7222 0.1890 30.4007 21.5981 35.5618 -41.1544 -6643.9410 -4997.4659 -1881.0211 55.8444 10.8736 164.4972 25.2174 -164.1214 85.8232 -1789.5011 -1431.8820 -1225.7985 -43.3837 -78.8438 34.6338 0 -1303.1913575 4.683E-9 4.754E-5 3.1548237,2.2717092,-5.4265329,6.2204804,11.0310272,-2.0054379 C01 [X(C26H22O4)] -0.0221024 -0.1141986 0.2291553 @ 0.000082305 0.000197584 0.000057137 -0.000112796 -0.000022526 -0.000245366 0.000024690 0.000032227 0.000028785 -0.000062531 -0.000029773 -0.000014850 -0.000022042 -0.000055360 0.000036492 -0.000035696 -0.000000746 -0.000039466 0.000008268 -0.000053384 0.000001696 0.000046534 0.000016574 0.000041820 -0.000032611 0.000003910 0.000013704 -0.000020954 -0.000000135 -0.000038946 0.000029789 -0.000006423 0.000003880 -0.000031869 -0.000008463 -0.000023015 0.000020933 0.000001502 -0.000000714 -0.000006663 -0.000000446 -0.000006154 -0.000104951 -0.000188278 -0.000118709 0.000184375 0.000075285 0.000257681 0.000012643 0.000037296 0.000005863 0.000021167 0.000008433 0.000045588 -0.000012235 0.000008310 -0.000015924 -0.000002648 -0.000003165 -0.000010811 -0.000015603 -0.000004929 0.000003392 0.000015426 0.000006945 0.000000158 -0.000009709 0.000003108 -0.000010151 0.000010491 0.000006869 0.000003423 0.000031194 -0.000001546 0.000011305 -0.000034823 -0.000026057 0.000022074 -0.000014826 0.000003766 0.000001351 0.000017085 0.000012549 -0.000018721 -0.000068058 -0.000068983 0.000041892 0.000072097 0.000012853 0.000043637 0.000008305 0.000019504 -0.000016587 0.000008444 0.000021302 0.000017485 0.000008131 -0.000009304 -0.000004447 0.000012179 0.000002556 -0.000005535 0.000008283 -0.000008919 -0.000003273 -0.000029779 -0.000015621 -0.000022774 -0.000006596 -0.000009895 0.000001233 0.000002047 0.000004606 -0.000010479 -0.000004662 0.000007173 -0.000007054 0.000004197 0.000002645 -0.000007948 -0.000006258 0.000002654 -0.000000799 0.000002869 0.000000989 -0.000006149 -0.000004527 0.000004709 0.000003982 0.000008829 0.000003008 0.000002808 -0.000000712 0.000011856 -0.000002131 0.000005780 0.000003376 0.000008678 0.000001492 0.000012155 -0.000009503 0.000014727 0.000004456 0.000001248 0.000008748 0.000009852 -0.000003385 -0.000014296 0.000001097 -0.000005947 -0.000010612 -0.000018957 -0.000003248 -0.000005575 -0.000006238 -0.000003229 376.2757999999997 AuxInfo=1/0/N:29,30,27,28,25,26,19,20,23,24,21,22,17,18,11,12,13,14,9,10,7,8,5,6,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,27.1,28.1/rA:52OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8;s7;s8;s9;s10;s1s3s6;s2s4s6;s9;s10;s11;s12;s13s19;s14s20;s13;s14;s17;s18;s23s25;s24s26;s1;s2;s5;s6;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000246710 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C26H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2757999999997 0 1 AuxInfo=1/0/N:29,30,27,28,25,26,19,20,23,24,21,22,17,18,11,12,13,14,9,10,7,8,5,6,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,27.1,28.1/rA:52OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8;s7;s8;s9;s10;s1s3s6;s2s4s6;s9;s10;s11;s12;s13s19;s14s20;s13;s14;s17;s18;s23s25;s24s26;s1;s2;s5;s6;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28695.inp" -scrdir="/scratch/" chk=000246710-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246710 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000306 0.000079 0.084390 0.024018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.746761e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2867.6155859938 344 808 344 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C26H22O4 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 0 376.2757999999997 AuxInfo=1/0/N:29,30,27,28,25,26,19,20,23,24,21,22,17,18,11,12,13,14,9,10,7,8,5,6,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,27.1,28.1/rA:52OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8;s7;s8;s9;s10;s1s3s6;s2s4s6;s9;s10;s11;s12;s13s19;s14s20;s13;s14;s17;s18;s23s25;s24s26;s1;s2;s5;s6;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1821068 0.1535018 0.1062760 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= 25200 NPrTT= 129982 LenC2= 21746 LenP2D= 66729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.62D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 336 336 336 336 336 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1302.72499768767 -1302.59480708566 0.130190602014 -1302.98346523819 -0.388658152531 -1303.05678137384 -0.073316135651 -1303.18288788111 -0.126106507271 -1303.19048053939 -0.007592658282 -1303.19082654545 -0.000346006052 -1303.19113720720 -0.000310661755 -1303.19116289869 -0.000025691491 -1303.19127967133 -0.000116772637 -1303.19130194903 -0.000022277698 -1303.19129346528 0.000008483743 -1303.19130323661 -0.000009771330 -1303.19130359182 -0.000000355210 -1303.19130360275 -0.000000010926 -1303.19130360319 -0.000000000436 -1303.19130360333 -0.000000000146 -1303.19130360331 0.000000000025 -1303.19130360 18 1.296743358611e+03 -8.772162109537e+03 3.304611861329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 939524096 MDV= 939281059 LenX= 939281059 LenY= 939162282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523228 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= 750000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 6.83D+02 9.67D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 2.35D+02 3.34D+00. 156 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 1.00D+00 6.39D-02. 156 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 5.37D-04 1.10D-03. 117 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 1.47D-07 2.53D-05. 15 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 1.62D-11 2.53D-07. 3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 6.31D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 759 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.334 -22.723 277.377 -32.410 30.778 266.692 609.878 -66.481 503.426 -100.726 107.990 640.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14906.700S 2018-01-29T16:13:10.000+01:00 -18.81373 -18.81321 -18.76630 -18.76620 -10.03669 -10.03502 -9.95337 -9.95114 -9.94132 -9.92994 -9.92062 -9.92048 -9.91950 -9.91785 -9.91568 -9.91520 -9.90928 -9.90890 -9.90813 -9.90638 -9.90634 -9.90598 -9.90555 -9.90528 -9.90491 -9.90485 -9.90454 -9.90429 -9.90301 -9.90149 -1.01746 -1.01124 -0.93798 -0.93599 -0.80353 -0.79286 -0.76685 -0.74466 -0.73999 -0.71194 -0.69976 -0.67285 -0.67116 -0.66922 -0.66652 -0.64944 -0.64129 -0.60502 -0.56579 -0.56124 -0.55696 -0.55242 -0.53931 -0.52693 -0.51620 -0.49987 -0.47760 -0.46999 -0.45994 -0.45440 -0.45387 -0.44539 -0.44225 -0.43923 -0.42676 -0.41895 -0.41499 -0.40677 -0.40147 -0.39431 -0.39236 -0.38942 -0.38290 -0.37744 -0.37614 -0.37207 -0.36927 -0.36317 -0.35968 -0.35449 -0.34857 -0.34758 -0.34195 -0.34060 -0.32748 -0.32541 -0.32116 -0.31284 -0.30668 -0.29853 -0.29547 -0.29293 -0.28981 -0.28632 -0.28482 -0.26378 -0.26127 -0.25605 -0.24613 -0.23939 -0.22789 -0.22341 -0.22098 -0.19585 -0.19110 -0.07346 -0.07051 -0.06639 -0.04350 -0.04280 -0.03532 -0.01456 -0.00408 0.03442 0.03816 0.04692 0.04849 0.08270 0.08780 0.09409 0.09573 0.10521 0.10831 0.11545 0.11674 0.12195 0.12349 0.12726 0.12869 0.13098 0.13271 0.13953 0.14389 0.14751 0.14999 0.15584 0.15835 0.16444 0.16856 0.17086 0.17444 0.17808 0.18438 0.19104 0.19396 0.19972 0.20332 0.20674 0.20836 0.21353 0.22148 0.22168 0.22994 0.23287 0.23868 0.24123 0.24231 0.24387 0.24944 0.25241 0.25623 0.26545 0.26767 0.27583 0.27766 0.27999 0.28757 0.29411 0.29869 0.29949 0.30512 0.30778 0.31354 0.32072 0.32395 0.32947 0.33436 0.33538 0.34243 0.34624 0.35200 0.35375 0.35833 0.36054 0.36290 0.36550 0.37100 0.37381 0.37697 0.38275 0.38504 0.38858 0.39017 0.39557 0.39747 0.40276 0.40714 0.41113 0.41275 0.41969 0.42751 0.42905 0.43210 0.43979 0.44463 0.44870 0.45284 0.45880 0.46253 0.46388 0.47690 0.47804 0.48686 0.48997 0.49519 0.50947 0.51048 0.52603 0.52860 0.53581 0.54010 0.54590 0.55529 0.56129 0.57074 0.58555 0.59048 0.59738 0.60438 0.60961 0.61263 0.61448 0.62148 0.62590 0.64206 0.65362 0.65495 0.65871 0.66862 0.68176 0.69413 0.70146 0.71138 0.72197 0.72849 0.73488 0.74621 0.74937 0.77468 0.78827 0.78870 0.80667 0.82650 0.82794 0.83506 0.84056 0.85092 0.85833 0.87514 0.89068 0.89501 0.90833 0.91439 0.92816 0.93469 0.95194 0.96435 0.96536 0.96887 0.97602 0.98821 0.99431 0.99725 0.99964 1.01229 1.02140 1.03174 1.04246 1.04846 1.05990 1.06530 1.07781 1.08426 1.10205 1.10519 1.10921 1.12248 1.14750 1.14942 1.16258 1.18713 1.19028 1.20207 1.21859 1.23870 1.25759 1.26835 1.27486 1.30209 1.31188 1.33955 1.34856 1.37065 1.40859 1.44756 1.47710 1.50151 1.50753 1.54043 1.58256 1.69993 1.70782 1.76917 1.79782 22.27005 22.36960 22.41801 22.47976 22.48264 22.50462 22.51431 22.54230 22.57509 22.58287 22.58566 22.59449 22.63209 22.63421 22.66770 22.67908 22.68408 22.70207 22.71446 22.73856 22.75112 22.75870 22.77109 22.78730 22.80379 22.81431 41.50049 41.51994 41.55828 41.57335 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 O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.266320 -0.268581 -0.205514 -0.206932 -0.428224 -0.331758 0.427753 0.441674 0.145893 0.100217 -0.428941 -0.391155 0.402148 0.423584 0.221961 0.215575 -0.367844 -0.379406 -0.287123 -0.255719 -0.468789 -0.481683 -0.437599 -0.443383 -0.278184 -0.299301 -0.246873 -0.251063 -0.508762 -0.504980 0.272832 0.291070 0.248158 0.249759 0.254213 0.259120 0.226953 0.225662 0.239169 0.239402 0.236929 0.239126 0.228622 0.230778 0.228301 0.229563 0.245652 0.243768 0.235232 0.254561 0.247059 0.233404 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C -0.266320 -0.268581 -0.205514 -0.206932 -0.155392 -0.040688 0.427753 0.441674 0.145893 0.100217 -0.180784 -0.141397 0.402148 0.423584 0.221961 0.215575 -0.113631 -0.120286 -0.060171 -0.030057 -0.229620 -0.242280 -0.200671 -0.204257 -0.049563 -0.068523 -0.018573 -0.021501 0.215890 0.230044 0.00000 1.04815486e-03 1.27625231e-01 -2.23081744e-01 3.35333759e+02 -2.27230908e+01 2.77377003e+02 -3.24099351e+01 3.07780248e+01 2.66692242e+02 -5.5636 -3.7413 -1.1038 -0.0007 -0.0003 -0.0002 18.9918 26.1445 31.1156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7734 26.1113 31.1066 36.4165 42.2383 54.8269 60.3301 73.1871 83.2758 100.2909 118.0663 123.0455 138.0799 146.0356 169.4286 177.6000 179.4601 187.7379 192.6272 209.5297 217.2291 252.4185 267.0161 281.7135 302.5966 374.2329 390.5418 415.0441 419.6772 422.9541 470.7561 471.5855 490.4618 497.4155 500.8717 515.1340 525.2965 544.9440 574.5216 591.4520 606.6628 623.9561 650.0957 658.3433 660.6563 690.1945 734.3325 741.8254 750.5294 754.6004 761.6103 784.4702 785.6535 789.2221 794.6041 800.8106 814.4607 817.8956 840.9666 867.9299 878.3433 884.5098 895.0131 920.6505 923.7411 955.3423 960.0856 964.1734 983.4404 986.0929 987.7991 989.5046 992.4283 993.0009 1018.9440 1033.4486 1036.9682 1070.4928 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