Gaussian 09 GINC-KIMIK2029 CBGUSER 000005697 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 400.2624999999997 0 1 AuxInfo=1/0/N:21,22,17,19,23,24,25,26,31,30,13,15,28,20,27,29,12,18,11,16,14,10,9,7,8,5,6,4,2,1,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,28.1,29.1,30.1/rA:59O1O1OO1NNNN2NNC3C3CC3CC3CC3CC3CCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s8;s7s11;s5;s1s5s6;s6;s2s6s12;s13;s7s8;s15;s18;s17;s19;s20;s20;s23;s24;s3s25s26;s3;s4s9s28;s9;s10s30;s13;s13;s15;s15;s7;s17;s17;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s28;s28;s30;s30;s9;s31;s31;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17359.inp" -scrdir="/scratch/" chk=000005697.chk nprocshared=4 mem=7GB #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 000005697 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 13 15 15 15 17 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 28 28 28 30 30 30 31 31 14 16 27 28 29 11 13 14 14 15 16 12 18 36 11 18 29 30 55 31 58 59 12 16 17 32 33 19 34 35 21 37 38 20 22 39 40 23 24 41 42 43 44 45 46 25 47 26 48 27 49 27 50 29 51 52 31 53 54 56 57 1.2363 1.2276 1.361 1.4268 1.228 1.3881 1.4576 1.4174 1.4417 1.459 1.4203 1.3654 1.371 1.0118 1.3691 1.3171 1.3861 1.4449 1.016 1.4572 1.0191 1.0193 1.3681 1.4271 1.5239 1.0966 1.0967 1.524 1.0962 1.0966 1.522 1.0967 1.0968 1.4434 1.5222 1.0969 1.0967 1.3948 1.3948 1.0944 1.0946 1.0946 1.0946 1.0945 1.0945 1.3948 1.0875 1.3947 1.0872 1.3948 1.0866 1.3949 1.0861 1.5139 1.0959 1.0981 1.5216 1.0956 1.0962 1.0956 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 27 11 11 13 14 14 15 12 12 18 11 29 29 30 31 31 58 5 5 8 7 7 11 5 5 5 17 17 32 1 1 5 6 6 6 19 19 34 2 2 6 13 13 13 21 21 37 7 7 8 15 15 15 22 22 39 18 18 23 17 17 17 41 41 42 19 19 19 44 44 45 20 20 25 20 20 26 23 23 27 24 24 27 3 3 25 3 3 3 29 29 51 4 4 9 9 9 9 31 31 53 10 10 10 30 30 56 3 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 28 13 14 14 15 16 16 18 36 36 18 30 55 55 58 59 59 8 12 12 11 16 16 17 32 33 32 33 33 5 6 6 19 34 35 34 35 35 6 12 12 21 37 38 37 38 38 8 20 20 22 39 40 39 40 40 23 24 24 41 42 43 42 43 43 44 45 46 45 46 46 25 47 47 26 48 48 27 49 49 27 50 50 25 26 26 29 51 52 51 52 52 9 28 28 31 53 54 53 54 54 30 56 57 56 57 57 117.0769 119.9036 119.513 120.5834 116.6346 126.732 116.6333 106.9553 125.9576 127.0812 104.2484 123.0917 119.2171 117.6889 109.3806 109.7086 106.2742 126.3997 121.905 111.6952 105.0533 130.381 124.5657 112.393 108.414 109.3679 109.1479 110.8058 106.5114 122.3825 121.8117 115.8057 112.3864 109.448 109.1246 109.6716 109.47 106.5688 125.2923 123.2291 111.4786 112.7349 109.7666 109.7583 108.9567 108.9927 106.4296 112.0478 121.9327 126.0195 112.7372 109.7821 109.7717 108.9237 109.0208 106.4011 120.0039 119.9954 120.0007 110.2992 110.9092 110.8825 108.1528 108.1608 108.339 110.8855 110.9038 110.2956 108.3436 108.1596 108.1556 119.999 121.1874 118.8133 120.0056 121.8359 118.1481 119.996 119.6857 120.3183 119.9925 117.6999 122.2809 119.9891 120.0047 120.0062 110.6786 109.1939 111.707 108.6829 106.2659 110.2445 125.5905 122.7327 111.6767 111.2202 107.0241 108.8518 110.8357 110.6864 108.0919 110.3243 109.1321 109.6289 110.2858 110.2495 107.1581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D144 D145 D146 D147 D148 28 28 27 27 27 13 13 14 14 11 11 11 14 14 14 11 11 13 13 15 15 16 16 14 14 14 16 16 16 14 14 15 15 18 18 36 36 12 12 36 36 18 18 11 11 30 30 55 55 29 29 29 55 55 55 58 58 58 59 59 59 5 5 8 8 7 7 11 11 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 13 13 13 37 37 37 38 38 38 7 7 8 8 15 15 15 39 39 39 40 40 40 18 18 24 24 18 18 23 23 20 20 47 47 20 20 48 48 23 23 49 49 24 24 50 50 3 3 51 51 52 52 9 9 9 53 53 53 54 54 54 3 3 3 3 3 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 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 27 27 28 28 28 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 12 12 12 12 18 18 18 18 11 11 18 18 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 25 26 29 51 52 8 12 8 12 17 32 33 17 32 33 1 6 1 6 1 5 1 5 19 34 35 19 34 35 2 12 2 12 11 16 11 16 8 20 8 20 5 12 7 20 4 28 4 28 31 53 54 31 53 54 30 56 57 30 56 57 7 16 7 16 2 6 2 6 21 37 38 21 37 38 21 37 38 22 39 40 22 39 40 22 39 40 41 42 43 41 42 43 41 42 43 23 24 23 24 44 45 46 44 45 46 44 45 46 25 47 25 47 26 48 26 48 27 49 27 49 27 50 27 50 3 26 3 26 3 25 3 25 4 9 4 9 4 9 10 56 57 10 56 57 10 56 57 150.0082 -30.0097 -150.1242 90.2763 -31.9282 -0.0173 -179.9956 179.993 0.0147 -89.994 149.2703 33.514 89.9956 -30.7401 -146.4964 179.9442 -0.0492 -0.0454 179.9612 0.0688 -179.9378 -179.9346 0.0588 -90.0049 32.1042 148.3695 89.9982 -147.8928 -31.6274 179.9447 -0.0277 -0.0587 179.9688 0.012 179.9543 179.1735 -0.8842 -0.005 -179.9658 -179.1543 0.8849 -179.9679 0.0123 -0.0043 179.9546 0.0106 179.9551 179.4546 -0.6009 89.9954 -148.8109 -32.213 -89.4566 31.7371 148.335 -176.8483 61.8308 -55.2501 -60.6445 178.0347 60.9538 179.9658 0.0192 -0.0153 -179.962 0.0817 -179.9452 -179.9859 -0.0128 -179.1018 59.2397 -57.4032 -58.7894 179.5521 62.9092 58.1967 -63.4618 179.8952 -179.0995 -57.4705 59.1547 58.9183 -179.4527 -62.8274 -57.671 63.9579 -179.4168 -179.9375 60.2662 -60.1485 -57.8216 -177.6178 61.9675 57.9316 -61.8647 177.7206 -150.0387 29.8982 30.0063 -150.0569 -60.1834 60.2355 -179.9706 177.7028 -61.8783 57.9156 61.9862 -177.5949 -57.801 179.9473 0.1388 0.0105 -179.7981 -179.9493 1.2475 -0.0124 -178.8156 -0.0059 -179.9425 179.8072 -0.1294 0.0099 -178.1547 178.8567 0.6921 179.9854 0.0033 -0.0784 179.9395 -179.9874 -0.0053 -1.9095 178.0725 0.5322 -179.4141 120.4385 -59.5078 -120.9304 59.1233 -179.5717 -58.9394 59.1986 61.4934 -177.8742 -59.7362 -58.4322 62.2002 -179.6618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 326 354 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 59 59 59 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= 29403 NPrTT= 150066 LenC2= 19297 LenP2D= 57749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 5.54D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 326 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00191 0.00227 0.00240 0.00400 0.00441 0.00453 0.00457 0.00464 0.00595 0.00705 0.00936 0.01097 0.01205 0.01348 0.01387 0.01487 0.01639 0.01746 0.01935 0.01970 0.02057 0.02076 0.02087 0.02142 0.02147 0.02158 0.02169 0.02177 0.02188 0.02216 0.02426 0.02685 0.03216 0.03692 0.03782 0.03793 0.04177 0.04258 0.04337 0.04364 0.04460 0.04626 0.04888 0.04964 0.05092 0.05255 0.05446 0.05553 0.05561 0.05594 0.05594 0.05601 0.05869 0.06466 0.07239 0.08085 0.08106 0.08905 0.09486 0.09535 0.09577 0.11153 0.12001 0.12022 0.12406 0.12757 0.12820 0.13624 0.14218 0.15212 0.15761 0.15990 0.15996 0.15998 0.16001 0.16003 0.16004 0.16019 0.16027 0.16062 0.16121 0.16221 0.16452 0.20349 0.21378 0.21766 0.21811 0.21937 0.22045 0.22073 0.22538 0.22902 0.23448 0.24037 0.24117 0.24725 0.24795 0.24956 0.24985 0.24993 0.25006 0.25020 0.25064 0.25175 0.25737 0.26046 0.26840 0.27061 0.29939 0.29988 0.30170 0.30345 0.30848 0.32222 0.33771 0.33851 0.33957 0.34013 0.34038 0.34052 0.34058 0.34066 0.34073 0.34098 0.34114 0.34153 0.34275 0.34287 0.34292 0.34298 0.34304 0.34327 0.34533 0.34557 0.34935 0.35109 0.35171 0.35227 0.35572 0.36641 0.37158 0.37229 0.37787 0.38902 0.39816 0.40375 0.41257 0.41687 0.42365 0.42508 0.43218 0.44026 0.44648 0.45113 0.45736 0.45902 0.46499 0.46537 0.47079 0.47452 0.47605 0.48000 0.49104 0.51489 0.51574 0.55187 0.58814 0.83006 0.85458 0.90223 RFO step: Lambda=-2.01230331D-08. 1 2 0.00117726 0.00000072 0.00000049 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 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 A107 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 D144 D145 D146 D147 D148 2.39027 2.40234 2.65057 2.78298 2.39929 2.61970 2.80487 2.67673 2.69819 2.81434 2.71711 2.63825 2.63211 1.92551 2.61581 2.59389 2.59146 2.77908 1.93391 2.78248 1.93514 1.93216 2.65233 2.71572 2.91873 2.08425 2.08654 2.91886 2.08365 2.08479 2.91605 2.09091 2.09030 2.76429 2.91598 2.09057 2.08997 2.69348 2.68241 2.08728 2.09001 2.09064 2.09034 2.09041 2.08759 2.64752 2.06704 2.66358 2.07251 2.67995 2.06747 2.67753 2.06628 2.90041 2.09199 2.09239 2.92898 2.08614 2.08790 2.10605 2.09105 2.06552 2.11227 2.09100 2.07909 2.02946 2.21183 2.04153 1.88101 2.16657 2.23560 1.83006 2.13478 2.04341 2.10449 1.99631 2.01098 1.96097 2.21944 2.11581 1.94792 1.83280 2.28314 2.16723 1.96410 1.86890 1.87027 1.92146 1.92598 1.91131 2.11962 2.12442 2.03910 1.96232 1.87601 1.86221 1.92167 1.92120 1.91900 2.13823 2.20416 1.94079 1.94063 1.90508 1.90061 1.91954 1.91845 1.87832 1.93299 2.18055 2.16965 1.93917 1.90282 1.90186 1.91916 1.91860 1.88116 2.07244 2.14290 2.06785 1.93536 1.94032 1.94211 1.87976 1.88006 1.88362 1.93946 1.94068 1.93643 1.88403 1.88014 1.88058 2.10918 2.06487 2.10913 2.11541 2.11045 2.05732 2.09316 2.11418 2.07584 2.08300 2.08287 2.11731 2.01897 2.16646 2.09776 1.91680 1.93053 1.93013 1.89191 1.89122 1.90237 2.18288 2.07949 2.02075 1.96661 1.91810 1.87514 1.90388 1.90664 1.89195 1.90827 2.00025 1.88987 1.88724 1.90575 1.87066 3.13456 -0.00725 -3.13176 1.06390 -1.04534 -0.02640 3.12182 -3.12384 0.02438 -1.52557 2.64398 0.59460 1.57217 -0.54147 -2.59084 3.11631 -0.03519 0.01802 -3.13347 -0.00347 -3.13513 -3.11539 0.03614 -1.51601 0.60157 2.65938 1.59889 -2.56671 -0.50890 3.12217 -0.02192 0.01044 -3.13366 -0.00125 -3.13721 3.13945 0.00350 0.00190 3.14061 -3.13876 -0.00005 -3.13461 0.00089 -0.00170 -3.14043 0.02091 -3.13279 3.12851 -0.02520 1.63641 -2.51960 -0.46452 -1.47002 0.65716 2.71224 1.21441 -0.90726 -2.99411 -2.75695 1.40457 -0.68228 3.13614 -0.01061 0.00023 3.13666 -0.00102 -3.14000 -3.13604 0.00817 3.13638 1.01565 -1.03042 -1.06350 3.09895 1.05288 1.04825 -1.07248 -3.11855 -3.13893 -1.02112 1.02779 1.05298 -3.11240 -1.06349 -1.06540 1.05241 3.10132 3.13635 1.04562 -1.05453 -1.03457 -3.12531 1.05773 1.03045 -1.06029 3.12275 -3.13071 0.00950 0.00762 -3.13536 -1.05134 1.04778 3.14049 3.12364 -1.06043 1.03228 1.05528 -3.12879 -1.03608 3.13940 -0.00081 -0.00087 -3.14109 -3.13904 0.00357 0.00118 -3.13939 -0.00016 -3.14055 3.14003 -0.00037 -0.00045 3.14127 3.14015 -0.00131 -3.14090 0.00090 -0.00047 3.14133 3.14122 -0.00060 -0.00051 3.14086 -3.12422 0.02872 -1.01326 2.13968 1.04893 -2.08132 -3.12589 -0.93731 1.09252 1.02211 -3.07251 -1.04268 -1.04315 1.14542 -3.10794 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00017 -0.00003 0.00006 0.00161 0.00162 0.00165 0.00139 0.00140 0.00143 -0.00008 -0.00015 0.00014 0.00007 0.00010 0.00018 0.00006 0.00013 0.00131 0.00141 0.00136 0.00135 0.00145 0.00140 -0.00005 -0.00001 -0.00009 -0.00005 0.00004 -0.00023 0.00024 -0.00003 0.00002 0.00001 -0.00019 -0.00020 0.00018 0.00010 -0.00007 -0.00007 -0.00029 -0.00040 0.00012 0.00000 -0.00042 -0.00050 -0.00046 -0.00084 -0.00092 -0.00088 -0.00053 -0.00061 -0.00059 -0.00066 -0.00075 -0.00072 -0.00016 0.00008 -0.00009 0.00015 0.00025 0.00021 -0.00006 -0.00010 0.00004 0.00005 0.00004 -0.00002 -0.00001 -0.00002 -0.00006 -0.00005 -0.00006 -0.00038 -0.00038 -0.00034 -0.00053 -0.00053 -0.00049 -0.00048 -0.00048 -0.00044 0.00031 0.00029 0.00029 0.00032 0.00029 0.00029 0.00029 0.00026 0.00027 -0.00014 -0.00007 -0.00015 -0.00008 -0.00061 -0.00061 -0.00060 -0.00060 -0.00060 -0.00059 -0.00062 -0.00062 -0.00061 0.00008 0.00005 0.00001 -0.00001 -0.00007 -0.00011 0.00000 -0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00006 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00005 -0.00001 -0.00044 -0.00033 -0.00046 -0.00035 -0.00041 -0.00031 -0.00017 -0.00008 -0.00003 -0.00015 -0.00006 -0.00001 -0.00015 -0.00005 0.00000 2.39027 2.40236 2.65057 2.78292 2.39923 2.61970 2.80485 2.67676 2.69817 2.81431 2.71710 2.63823 2.63210 1.92550 2.61582 2.59389 2.59146 2.77908 1.93391 2.78257 1.93514 1.93215 2.65233 2.71570 2.91872 2.08424 2.08655 2.91886 2.08366 2.08479 2.91605 2.09090 2.09030 2.76428 2.91598 2.09059 2.08995 2.69345 2.68242 2.08728 2.09001 2.09063 2.09033 2.09041 2.08759 2.64753 2.06704 2.66356 2.07250 2.67993 2.06746 2.67754 2.06628 2.90043 2.09200 2.09238 2.92890 2.08613 2.08791 2.10606 2.09102 2.06556 2.11223 2.09097 2.07914 2.02941 2.21182 2.04160 1.88101 2.16658 2.23559 1.83004 2.13476 2.04344 2.10449 1.99628 2.01089 1.96097 2.21943 2.11582 1.94791 1.83281 2.28313 2.16723 1.96414 1.86881 1.87035 1.92149 1.92594 1.91128 2.11965 2.12437 2.03912 1.96241 1.87609 1.86210 1.92166 1.92117 1.91897 2.13826 2.20411 1.94081 1.94062 1.90510 1.90064 1.91954 1.91844 1.87831 1.93300 2.18053 2.16966 1.93913 1.90282 1.90188 1.91919 1.91857 1.88118 2.07245 2.14289 2.06785 1.93536 1.94034 1.94210 1.87977 1.88005 1.88362 1.93943 1.94071 1.93642 1.88404 1.88015 1.88056 2.10919 2.06488 2.10912 2.11540 2.11045 2.05733 2.09315 2.11417 2.07586 2.08301 2.08288 2.11730 2.01897 2.16645 2.09777 1.91675 1.93053 1.93015 1.89191 1.89119 1.90243 2.18290 2.07955 2.02067 1.96660 1.91813 1.87515 1.90382 1.90668 1.89196 1.90823 2.00032 1.88977 1.88730 1.90577 1.87066 3.13485 -0.00692 -3.13210 1.06359 -1.04574 -0.02664 3.12166 -3.12386 0.02444 -1.52395 2.64560 0.59625 1.57356 -0.54007 -2.58941 3.11623 -0.03534 0.01817 -3.13341 -0.00337 -3.13495 -3.11533 0.03627 -1.51470 0.60297 2.66074 1.60024 -2.56527 -0.50750 3.12212 -0.02193 0.01034 -3.13371 -0.00121 -3.13744 3.13969 0.00347 0.00193 3.14062 -3.13894 -0.00025 -3.13443 0.00100 -0.00178 -3.14050 0.02062 -3.13319 3.12862 -0.02520 1.63598 -2.52010 -0.46498 -1.47086 0.65624 2.71135 1.21388 -0.90787 -2.99470 -2.75761 1.40382 -0.68300 3.13598 -0.01052 0.00014 3.13682 -0.00077 -3.13979 -3.13610 0.00807 3.13642 1.01570 -1.03038 -1.06352 3.09894 1.05286 1.04819 -1.07253 -3.11862 -3.13931 -1.02150 1.02745 1.05245 -3.11292 -1.06398 -1.06588 1.05193 3.10088 3.13667 1.04590 -1.05424 -1.03425 -3.12502 1.05802 1.03074 -1.06002 3.12302 -3.13085 0.00943 0.00747 -3.13544 -1.05196 1.04717 3.13988 3.12303 -1.06103 1.03169 1.05465 -3.12941 -1.03669 3.13948 -0.00076 -0.00086 -3.14110 -3.13911 0.00346 0.00117 -3.13944 -0.00016 -3.14057 3.14005 -0.00036 -0.00047 3.14129 3.14017 -0.00125 -3.14088 0.00089 -0.00044 3.14132 3.14120 -0.00058 -0.00056 3.14085 -3.12466 0.02839 -1.01373 2.13932 1.04851 -2.08162 -3.12606 -0.93739 1.09249 1.02195 -3.07256 -1.04269 -1.04330 1.14537 -3.10794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.005638 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.015178e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 13 15 15 15 17 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 28 28 28 30 30 30 31 31 14 16 27 28 29 11 13 14 14 15 16 12 18 36 11 18 29 30 55 31 58 59 12 16 17 32 33 19 34 35 21 37 38 20 22 39 40 23 24 41 42 43 44 45 46 25 47 26 48 27 49 27 50 29 51 52 31 53 54 56 57 1.2649 1.2713 1.4026 1.4727 1.2696 1.3863 1.4843 1.4165 1.4278 1.4893 1.4378 1.3961 1.3929 1.0189 1.3842 1.3726 1.3713 1.4706 1.0234 1.4724 1.024 1.0225 1.4036 1.4371 1.5445 1.1029 1.1041 1.5446 1.1026 1.1032 1.5431 1.1065 1.1061 1.4628 1.5431 1.1063 1.106 1.4253 1.4195 1.1045 1.106 1.1063 1.1062 1.1062 1.1047 1.401 1.0938 1.4095 1.0967 1.4182 1.0941 1.4169 1.0934 1.5348 1.107 1.1072 1.55 1.1039 1.1049 1.1145 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 27 11 11 13 14 14 15 12 12 18 11 29 29 30 31 31 58 5 5 8 7 7 11 5 5 5 17 17 32 1 1 5 6 6 6 19 19 34 2 2 6 13 13 13 21 21 37 7 7 8 15 15 15 22 22 39 18 18 23 17 17 17 41 41 42 19 19 19 44 44 45 20 20 25 20 20 26 23 23 27 24 24 27 3 3 25 3 3 3 29 29 51 4 4 9 9 9 9 31 31 53 10 10 10 30 30 56 3 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 28 13 14 14 15 16 16 18 36 36 18 30 55 55 58 59 59 8 12 12 11 16 16 17 32 33 32 33 33 5 6 6 19 34 35 34 35 35 6 12 12 21 37 38 37 38 38 8 20 20 22 39 40 39 40 40 23 24 24 41 42 43 42 43 43 44 45 46 45 46 46 25 47 47 26 48 48 27 49 49 27 50 50 25 26 26 29 51 52 51 52 52 9 28 28 31 53 54 53 54 54 30 56 57 56 57 57 118.3457 121.0242 119.8054 119.1228 116.2797 126.7287 116.9712 107.7742 124.1355 128.0903 104.8545 122.3138 117.079 120.5782 114.3801 115.2207 112.3553 127.1644 121.2271 111.6075 105.0118 130.8142 124.1732 112.5344 107.0801 107.1587 110.0918 110.3503 109.5097 121.4452 121.7202 116.832 112.4325 107.4876 106.6967 110.1035 110.0768 109.9504 122.5117 126.2888 111.1993 111.1902 109.1532 108.8967 109.9818 109.9192 107.6197 110.752 124.936 124.3118 111.1061 109.0238 108.9683 109.96 109.9279 107.7825 118.7419 122.7791 118.4789 110.8881 111.1724 111.2749 107.7021 107.7193 107.9235 111.1229 111.1925 110.9492 107.9471 107.7241 107.749 120.8473 118.3082 120.8445 121.2043 120.9201 117.8756 119.9293 121.1338 118.9369 119.3473 119.3395 121.3132 115.6784 124.1287 120.1929 109.8244 110.6111 110.5882 108.3987 108.3592 108.9978 125.0699 119.1461 115.7805 112.6784 109.8988 107.4378 109.0845 109.2426 108.4008 109.336 114.606 108.2817 108.131 109.1914 107.1807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D143 D144 D145 D146 D147 28 28 27 27 27 13 13 14 14 11 11 11 14 14 14 11 11 13 13 15 15 16 16 14 14 14 16 16 16 14 14 15 15 18 18 36 36 12 12 36 36 18 18 11 11 30 30 55 55 29 29 29 55 55 55 58 58 58 59 59 59 5 5 8 8 7 7 11 11 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 13 13 13 37 37 37 38 38 38 7 7 8 8 15 15 15 39 39 39 40 40 40 18 18 24 24 18 18 23 23 20 20 47 47 20 20 48 48 23 23 49 49 24 24 50 50 3 3 51 51 52 52 9 9 9 53 53 53 54 54 3 3 3 3 3 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 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 27 27 28 28 28 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 12 12 12 12 18 18 18 18 11 11 18 18 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 31 31 31 31 31 31 31 31 25 26 29 51 52 8 12 8 12 17 32 33 17 32 33 1 6 1 6 1 5 1 5 19 34 35 19 34 35 2 12 2 12 11 16 11 16 8 20 8 20 5 12 7 20 4 28 4 28 31 53 54 31 53 54 30 56 57 30 56 57 7 16 7 16 2 6 2 6 21 37 38 21 37 38 21 37 38 22 39 40 22 39 40 22 39 40 41 42 43 41 42 43 41 42 43 23 24 23 24 44 45 46 44 45 46 44 45 46 25 47 25 47 26 48 26 48 27 49 27 49 27 50 27 50 3 26 3 26 3 25 3 25 4 9 4 9 4 9 10 56 57 10 56 57 10 56 179.5969 -0.4155 -179.4365 60.9571 -59.8935 -1.5123 178.8672 -178.9827 1.3969 -87.4085 151.489 34.0683 90.0788 -31.0237 -148.4444 178.5512 -2.0163 1.0327 -179.5349 -0.1989 -179.6297 -178.4986 2.0706 -86.8612 34.4672 152.3711 91.6098 -147.0618 -29.1579 178.8873 -1.2559 0.5979 -179.5452 -0.0719 -179.7489 179.8773 0.2003 0.1091 179.9438 -179.8375 -0.0027 -179.5996 0.0512 -0.0976 -179.9335 1.1982 -179.4957 179.2502 -1.4437 93.7592 -144.3624 -26.615 -84.2261 37.6522 155.3997 69.5805 -51.9821 -171.5498 -157.9615 80.4759 -39.0918 179.6876 -0.6078 0.013 179.7176 -0.0586 -179.9089 -179.6816 0.4681 179.7012 58.1925 -59.0387 -60.9343 177.557 60.3258 60.0601 -61.4486 -178.6798 -179.8473 -58.5059 58.888 60.3314 -178.3271 -60.9333 -61.0429 60.2986 177.6924 179.6999 59.9095 -60.4201 -59.2764 -179.0668 60.6036 59.0403 -60.75 178.9203 -179.3766 0.5445 0.4363 -179.6426 -60.2374 60.0331 179.9367 178.9712 -60.7582 59.1453 60.4629 -179.2665 -59.3629 179.8746 -0.0466 -0.0499 -179.9711 -179.8537 0.2047 0.0675 -179.8741 -0.0089 -179.9404 179.9103 -0.0212 -0.0258 179.9815 179.9174 -0.0752 -179.9601 0.0518 -0.0271 179.9848 179.9785 -0.0345 -0.0291 179.9579 -179.0046 1.6456 -58.0558 122.5945 60.099 -119.2507 -179.1 -53.7041 62.5966 58.5623 -176.0418 -59.741 -59.7683 65.6276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.01794 0.00169 0.03627 -0.07252 0.05182 0.09229 0.05262 0.00346 -0.00070 -0.01435 -0.00886 -0.02849 0.00308 0.03853 0.00230 -0.00027 -0.01499 -0.02587 -0.08116 -0.03079 0.03715 -0.00062 0.02119 -0.08361 0.00176 0.01149 -0.00481 0.05076 -0.02041 -0.03017 -0.09008 0.00211 0.00184 0.00044 -0.00029 -0.00142 -0.00357 0.00306 -0.00121 -0.00080 0.00088 0.00014 0.00101 0.02504 0.02138 -0.00741 -0.00493 -0.02538 0.00413 -0.04145 -0.00164 0.00697 0.00018 -0.05759 0.00063 0.04157 -0.07924 0.05584 -0.78724 -0.34772 -0.00191 0.00111 -0.03021 -0.16043 0.31664 0.24522 0.24354 0.88660 -0.07823 0.08251 0.04736 -0.19897 0.06628 0.05256 0.00454 -0.31372 -0.55857 0.04798 -0.04786 -0.09052 0.06971 -0.45683 -0.55469 0.03419 0.09242 0.32454 0.04403 -1.09105 0.05431 -0.15697 -0.09271 0.05212 0.18329 -0.00785 0.25524 -0.04135 0.38055 -0.04604 -0.16581 -0.03090 -0.05428 -0.04532 -0.03085 -0.03074 -0.01662 0.11471 0.03991 0.05122 -0.18322 0.04506 0.03955 -0.01601 0.18656 -0.07115 0.04575 -0.03942 -0.05203 0.00136 0.03080 0.07676 -0.11489 0.26180 0.14426 0.06748 -0.11939 0.09709 0.01867 0.09825 -0.06924 0.22913 0.09542 -0.01723 -0.01830 -0.01029 0.02780 0.04068 0.04019 -0.04800 -0.00892 -0.02949 0.05407 0.06565 0.03174 -0.05858 0.03454 0.03169 0.02776 0.04164 -0.07322 0.11216 -0.02912 0.02874 -0.00827 0.02580 -0.00686 -0.00296 -0.02091 -0.00882 0.00866 0.02264 0.05389 0.11513 -0.20517 -0.13849 0.00970 -0.05128 0.04525 0.11769 -0.00517 -0.01342 -0.54659 -0.39178 -0.24863 0.12396 -0.05108 -0.05260 -0.23868 0.19161 0.16693 -0.56119 0.44862 0.30180 0.32610 0.27199 -0.46653 -0.02416 -0.82865 0.00809 0.52903 -0.03066 -0.19688 -0.25058 -0.31376 -0.05516 0.05403 0.16295 -0.39640 -0.18831 0.13878 -0.03569 0.05129 0.14673 0.06271 0.11000 -0.02880 0.01150 -0.14254 -0.04563 -0.10985 -0.02504 -0.21620 -0.02551 0.26990 0.01167 0.05813 -0.15615 -0.02427 0.08743 0.21282 0.15445 1.80206 -0.52495 -0.01373 -0.22833 -0.33331 -0.21271 0.06215 -0.20628 -0.01525 -0.09049 0.10505 0.06341 -0.04543 0.06658 0.03549 -0.14663 0.07053 -0.08062 0.03981 -0.02265 -0.02742 -0.00677 0.05979 -0.19282 0.18430 0.14396 0.01221 0.11264 0.07691 0.00784 -0.00514 -0.03804 0.00446 -0.03091 0.09231 0.00812 -0.06683 -0.03401 -0.02488 0.03869 0.01121 -0.02142 -0.17547 -0.46659 -0.00974 0.00681 -0.01023 -0.07458 -0.00985 0.00431 0.03562 -0.00347 -0.00158 -0.01908 0.00891 -0.01249 -0.00967 0.00041 -0.00009 -0.00117 -0.00209 -0.00604 0.00132 -0.00129 0.04876 -0.00319 0.00065 0.00016 0.00130 -0.00415 0.00103 0.00314 -0.07182 -0.02488 -0.00184 0.00009 -0.00052 -0.00046 -0.00400 0.00231 0.00032 0.00019 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 58 H 1S 2S 59 H 1S 2S 1 4.4672 -5.7872 -0.8256 7.3572 -192.0525 -180.9553 -177.3097 -54.1018 -11.8543 1.0763 -8.6133 2.4839 6.1294 -54.1018 -11.8543 1.0763 203.0877 39.9077 -12.0331 62.4555 -455.4797 -69.1562 25.2489 -14.8040 9.9169 -23.4242 -33388.2281 -4037.1494 -1016.3493 -3299.0351 -565.2289 -253.0705 -22.6321 122.5599 -38.6902 -5474.6312 -5293.2738 -792.3473 -405.2225 75.1097 -110.8480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.2624999999997 AuxInfo=1/0/N:21,22,17,19,23,24,25,26,31,30,13,15,28,20,27,29,12,18,11,16,14,10,9,7,8,5,6,4,2,1,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,28.1,29.1,30.1/rA:59O1O1OO1NNNN2NNC3C3CC3CC3CC3CC3CCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s8;s7s11;s5;s1s5s6;s6;s2s6s12;s13;s7s8;s15;s18;s17;s19;s20;s20;s23;s24;s3s25s26;s3;s4s9s28;s9;s10s30;s13;s13;s15;s15;s7;s17;s17;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s28;s28;s30;s30;s9;s31;s31;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3454749 0.0370339 0.0340125 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= 322 322 322 323 323 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 29403 NPrTT= 150066 LenC2= 19135 LenP2D= 57243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 5.18D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 320 321 321 321 321 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1443.90839981643 -1443.50828603276 0.400113783672 -1444.35709659945 -0.848810566692 -1444.36813017724 -0.011033577796 -1444.49409599029 -0.125965813050 -1444.61965514741 -0.125559157112 -1444.62060439352 -0.000949246112 -1444.62160048764 -0.000996094121 -1444.62171175281 -0.000111265169 -1444.62172564811 -0.000013895303 -1444.62203031809 -0.000304669975 -1444.62203853582 -0.000008217734 -1444.62203191463 0.000006621193 -1444.62204178146 -0.000009866838 -1444.62204208690 -0.000000305441 -1444.62204209615 -0.000000009242 -1444.62204209649 -0.000000000340 -1444.62204209668 -0.000000000192 -1444.62204209667 0.000000000007 -1444.62204210 19 1.439871343134e+03 -9.090716250744e+03 3.346009113953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 939524096 MDV= 939250131 LenX= 939250131 LenY= 939115734 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. 1.75754108e+00 -2.27684739e+00 -3.24806843e-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 58 59 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031996038 0.012117212 0.002540989 0.000272305 -0.063445588 -0.003671845 0.021768895 0.021857404 0.011044473 0.018814121 0.034255128 0.021473359 0.001504610 -0.012182134 -0.004909584 0.000012269 0.010272433 -0.003407927 0.013213128 -0.017030793 -0.003388979 -0.020007547 0.037426350 0.005800083 -0.010919206 0.002300132 -0.006907402 0.011649850 0.000634177 0.005180860 -0.023622186 0.024360978 0.004362027 -0.016510064 -0.014538362 -0.001026483 -0.008330964 0.010108856 -0.003220849 0.033320181 -0.012022051 -0.001840425 -0.012738844 -0.006626044 -0.003691114 0.003231922 0.048120392 0.003109425 0.002258559 -0.001975583 0.008282147 0.034820049 -0.015221937 -0.002765989 0.002143114 0.000915708 0.008997133 -0.013150793 -0.003345369 0.000268191 -0.000247703 0.001920416 -0.000957010 -0.001523436 -0.000935365 -0.000953053 0.007957232 0.013818787 0.003996668 0.008829190 -0.007926677 -0.004110723 -0.001027203 0.015206735 0.006906734 -0.010021877 -0.015601616 -0.008411167 -0.005833084 -0.008814421 -0.003765572 0.000629517 -0.008306549 -0.006775952 -0.004382414 -0.021862740 -0.013822485 0.002116256 0.002777427 0.000075843 -0.000936992 0.000103675 0.004692949 -0.006106172 -0.001200375 -0.001588163 0.006530121 -0.000990006 -0.001144348 -0.002528517 0.005846614 -0.000903366 0.005532914 -0.003803383 -0.002233413 0.001523208 -0.005716258 0.000877561 0.006510521 -0.002972159 0.001411764 -0.005230784 -0.004399065 0.001585453 0.006523022 -0.002532237 0.001124817 -0.000850016 0.006739063 0.002066986 -0.000051100 0.003255930 0.005659037 -0.006226010 0.003404581 -0.002637177 0.004820762 0.004979541 -0.003360795 -0.006815847 0.002070149 -0.002721707 0.000194714 -0.006728153 -0.003627974 -0.002516247 -0.002510398 0.005547657 -0.005394559 0.000834814 0.001039558 -0.004404448 -0.003292655 -0.003535847 0.005030917 0.002720651 0.001615138 0.005332845 -0.001860039 -0.002305460 0.000205620 -0.006201377 -0.008363050 -0.007328839 -0.006198188 -0.000017204 0.008057139 -0.004194248 -0.002652531 0.002453171 0.004092478 0.002951386 -0.003327763 -0.003289390 -0.002144442 -0.003093868 0.005790083 0.000420108 -0.013439041 -0.010484949 -0.004658134 0.003494820 0.002974793 0.012425531 0.009810590 -0.002696397 -0.007935706 0.063445588 0.011322285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1444.67044499771 -1444.67045897667 -0.000013978964 -1444.67045894798 0.000000028691 -1444.67045901109 -0.000000063108 -1444.67045903091 -0.000000019823 -1444.67045903375 -0.000000002836 -1444.67045903407 -0.000000000317 -1444.67045903407 -0.000000000005 -1444.67045903417 -0.000000000103 -1444.67045903 9 1.437825116226e+03 -9.014143905847e+03 3.308864346745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 939524096 MDV= 939250131 LenX= 939250131 LenY= 939115734 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823901 -18.746424 -18.744049 -18.739477 -14.080035 -14.065483 -14.056961 -14.033270 -14.014371 -13.978680 -10.040688 -10.019886 -10.011000 -9.997673 -9.993627 -9.989029 -9.980885 -9.959477 -9.944562 -9.940183 -9.937452 -9.934375 -9.934011 -9.928874 -9.928357 -9.928144 -9.926567 -9.897420 -9.890026 -9.887068 -9.880193 -1.000156 -0.986248 -0.966133 -0.951477 -0.951424 -0.894424 -0.858439 -0.852940 -0.827125 -0.806983 -0.802265 -0.746797 -0.725523 -0.709402 -0.705753 -0.701205 -0.681794 -0.656870 -0.644303 -0.635618 -0.605381 -0.601449 -0.587023 -0.576744 -0.570605 -0.563048 -0.545525 -0.535721 -0.532599 -0.527222 -0.508146 -0.496673 -0.483670 -0.472576 -0.462284 -0.454523 -0.450779 -0.445003 -0.435816 -0.433185 -0.421833 -0.417525 -0.412269 -0.410892 -0.406009 -0.404117 -0.400560 -0.388136 -0.387144 -0.384124 -0.373455 -0.372839 -0.365311 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0.314505 0.316458 0.320121 0.323548 0.328072 0.332091 0.333197 0.336912 0.343320 0.345598 0.349852 0.352818 0.355597 0.357921 0.366677 0.370783 0.378875 0.382400 0.385717 0.390489 0.395670 0.398872 0.400214 0.406897 0.409485 0.412057 0.419142 0.425904 0.429538 0.440487 0.448992 0.449462 0.459290 0.461116 0.468604 0.475634 0.478671 0.486883 0.490880 0.497262 0.499522 0.504758 0.518569 0.522203 0.530825 0.538278 0.549917 0.553022 0.554851 0.576901 0.578840 0.584834 0.586154 0.600155 0.609714 0.617212 0.621357 0.629675 0.642211 0.660062 0.669813 0.673241 0.688759 0.704197 0.719230 0.727728 0.731800 0.738601 0.759242 0.772266 0.778959 0.791432 0.807808 0.813619 0.827939 0.829075 0.837300 0.843482 0.848586 0.852263 0.858697 0.867352 0.871968 0.884565 0.896929 0.899348 0.909339 0.911893 0.924313 0.931226 0.937861 0.940500 0.951119 0.953406 0.967550 0.974047 0.990223 1.003882 1.017969 1.025998 1.033369 1.041816 1.043619 1.047108 1.055603 1.059218 1.062019 1.068075 1.070308 1.081857 1.086349 1.097170 1.101999 1.118471 1.125792 1.129928 1.140109 1.148900 1.159113 1.164561 1.187212 1.195985 1.204507 1.224337 1.229169 1.241062 1.255410 1.278111 1.302176 1.324697 1.345313 1.351685 1.390042 1.430975 1.442387 1.454486 1.465864 1.531249 1.544672 1.560582 1.670728 1.717863 1.730132 1.786519 22.271942 22.390742 22.418161 22.424276 22.486166 22.504507 22.513121 22.521018 22.548849 22.567840 22.577936 22.592960 22.605085 22.611217 22.611593 22.656483 22.664257 22.674659 22.704202 22.708416 22.764715 31.452481 31.465812 31.474549 31.496540 31.524695 31.574279 41.530441 41.554330 41.562982 41.567762 29.116093 29.117608 29.117341 29.117896 22.044068 22.044468 22.045326 22.045531 22.046179 22.050265 15.958648 15.955852 15.956795 15.954728 15.956896 15.952311 15.956977 15.950907 15.953450 15.954398 15.958077 15.954149 15.958439 15.953993 15.960088 15.954199 15.957900 15.958248 15.958306 15.957698 15.957723 2.512848 2.079422 2.013743 2.485555 2.480955 2.193679 2.172846 2.103909 2.096981 1.561558 1.805903 1.690526 1.552185 1.613291 1.511386 1.604686 1.750384 1.639668 1.602259 1.665858 1.821238 1.647296 1.519849 1.679948 1.623502 1.596334 1.439365 1.535486 1.422729 1.370883 1.536456 1.570078 1.403346 1.700975 1.482812 1.145380 1.288270 1.230980 1.478751 1.377780 1.369825 1.453541 1.548933 1.210150 1.231130 1.032206 1.262740 1.284710 1.207662 1.624228 1.673578 1.914112 1.779894 1.961532 1.216575 1.234414 1.497954 1.968358 1.722038 1.280000 1.234466 1.424560 1.453963 1.371859 1.597880 1.412118 1.464355 1.401038 1.230142 1.348304 1.235820 1.136557 1.570377 1.984092 1.266312 2.286864 2.034105 1.944414 1.929138 2.433501 2.365509 1.843792 1.636159 1.828957 1.406342 1.999213 2.235088 2.131786 1.952439 1.884217 1.706192 1.361755 1.723455 1.316482 1.294777 2.190903 1.500089 1.315788 1.558506 1.847243 1.296668 1.277524 1.275135 1.594871 1.295506 1.573383 1.568174 1.369164 1.228845 1.253973 1.473592 1.728632 1.482508 1.462910 1.470109 1.724332 1.450898 1.388932 1.481309 1.523522 1.548748 1.504599 1.164239 1.376124 1.609394 1.492068 1.038395 1.446461 1.299762 1.604940 1.491735 1.430616 1.598409 1.545520 1.391668 1.700937 1.438816 1.650252 1.357955 1.689496 1.434644 1.490775 1.444537 1.526497 1.995759 1.497192 1.369068 1.492671 1.670128 1.297411 1.447947 1.669621 1.471146 1.438957 1.600434 1.975167 1.277391 1.527426 1.382053 1.572280 1.546614 1.534197 1.403607 1.827093 1.563933 1.909418 1.788543 1.717213 1.641434 1.979316 2.238279 2.050855 1.747735 1.798432 1.865501 1.578294 1.960624 2.095008 2.162111 2.138823 1.904093 1.970923 2.258942 2.203461 2.166812 2.374227 2.113576 2.458540 2.360887 1.770410 2.098463 1.777920 2.188633 2.633735 2.353401 2.255801 2.871626 2.221632 1.826482 2.203437 3.182357 2.261435 2.328236 2.594551 2.295093 2.132048 3.147749 2.104858 2.002177 2.173552 2.246763 2.024599 2.092759 2.805595 2.100776 2.361308 2.233500 2.216303 2.506349 2.197714 2.217812 2.465060 2.394778 2.275287 2.102202 2.263667 2.385347 2.396161 2.715970 2.407553 2.500926 2.634896 2.703902 2.774091 2.614070 2.801991 2.568047 2.838546 2.727845 2.771068 2.998917 2.813828 2.980445 2.711831 2.963449 2.888076 2.835359 2.765881 2.823847 2.780708 3.210381 2.750660 2.824722 2.806147 2.839919 2.816838 2.774769 2.862051 2.931722 3.017632 2.958093 2.869137 2.737038 2.752476 2.552739 2.823664 2.560517 2.584825 2.668168 2.687194 2.643778 2.794833 2.749259 2.616236 2.607598 2.769885 2.665896 3.019294 2.895385 2.842489 3.046009 2.808850 2.677231 2.809801 2.765819 2.684388 2.737992 3.057737 3.199656 2.802881 3.198780 3.313090 3.066263 3.385110 3.613941 3.231003 3.155774 3.782229 3.975662 4.007789 5.148470 5.172421 5.161376 5.382877 57.406246 57.410425 57.404306 57.402452 57.409702 57.409494 57.413076 57.413294 57.407011 57.399572 57.384878 57.397765 57.399384 57.393222 57.387537 57.376006 57.375752 57.394452 57.398364 57.398027 57.382638 80.073746 80.071444 80.074300 80.073743 80.072379 80.068992 105.842372 105.844287 105.843042 105.842618 1.437825116226D+03 PT43058.900S 2017-04-14T04:26:48.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|58 H 1S|2S|59 H 1S|2S 1.13246 0.85923 0.96978 0.84789 1.07383 1.26324 1.06782 0.23340 0.39518 0.39207 1.13243 0.85925 0.96841 0.84817 1.29453 1.06700 1.04845 0.42696 0.20927 0.38101 1.13220 0.85946 0.93922 0.88923 1.01061 1.13774 1.32696 0.16671 0.29731 0.45364 1.13248 0.85920 0.97609 0.84025 1.26684 1.08518 1.04425 0.40631 0.24792 0.33502 1.15911 0.83105 0.82003 0.71417 0.96282 0.98073 1.16884 0.01670 0.10004 0.41884 1.15923 0.83096 0.82426 0.72889 0.98056 0.95513 1.14448 0.09051 0.06704 0.44240 1.15909 0.83105 0.83281 0.72104 0.99557 1.01619 1.13926 0.13229 0.13599 0.43570 1.15965 0.83034 0.87936 0.73104 0.90922 1.14204 0.91718 -0.11443 0.28489 0.29174 1.15912 0.83121 0.82291 0.68630 0.99006 0.99455 1.14450 0.14654 0.15854 0.42804 1.15941 0.83100 0.84680 0.78889 0.94930 1.16856 0.94371 0.20216 0.47595 0.14597 1.17418 0.81394 0.76553 0.28851 0.85696 0.92083 0.85765 -0.06866 0.11085 0.20685 1.17405 0.81392 0.74797 0.31118 0.83860 0.94071 0.91788 -0.03016 0.02631 0.22327 1.17425 0.81421 0.73591 0.63170 0.99141 0.74661 0.92729 0.16037 0.04571 0.11738 1.17440 0.81433 0.78414 0.15767 0.86780 0.84414 0.80446 0.06658 0.13692 0.16000 1.17424 0.81421 0.73536 0.62278 0.84171 0.89996 0.92586 0.08824 0.09691 0.12458 1.17437 0.81387 0.78484 0.17539 0.87877 0.89325 0.78331 0.13828 0.08485 0.16258 1.17424 0.81426 0.72791 0.58602 0.93835 0.87855 0.86640 0.21018 0.07238 0.10745 1.17427 0.81389 0.77539 0.28658 0.95346 0.81747 0.83688 -0.11342 0.14308 0.22133 1.17424 0.81426 0.72793 0.58516 0.90117 0.91276 0.86851 0.12431 0.15376 0.11367 1.17422 0.81383 0.75223 0.42830 0.90500 0.90708 0.85350 -0.06978 -0.15213 0.02361 1.17421 0.81436 0.72573 0.67480 0.92701 0.87212 0.92758 0.22310 0.12673 0.22513 1.17421 0.81436 0.72578 0.67469 0.89344 0.90580 0.92692 0.16525 0.18687 0.22608 1.17435 0.81396 0.75391 0.55261 0.93257 0.88380 0.81316 0.08915 0.15060 0.20732 1.17432 0.81393 0.74748 0.55974 0.92870 0.88687 0.82281 0.11044 0.18512 0.18586 1.17431 0.81405 0.74923 0.54773 0.92780 0.89933 0.81984 0.04532 0.19873 0.20009 1.17427 0.81404 0.74638 0.52990 0.93296 0.89248 0.83686 0.05024 0.17369 0.23193 1.17438 0.81397 0.77853 0.26090 0.78450 0.92673 0.85953 -0.03398 0.01181 0.07683 1.17425 0.81409 0.74147 0.65066 0.87488 0.80623 0.97000 0.11573 0.11703 0.17749 1.17446 0.81406 0.78943 0.19805 0.88573 0.84577 0.78449 0.10767 0.06804 0.13842 1.17427 0.81425 0.73780 0.60472 0.78855 0.98149 0.89144 0.08830 0.20871 0.07555 1.17430 0.81429 0.73660 0.59394 0.82451 0.93939 0.88771 0.06965 0.23465 0.12587 0.51253 0.24836 0.51331 0.24931 0.51245 0.24490 0.51263 0.24930 0.48803 0.17135 0.51774 0.25675 0.51688 0.25372 0.51774 0.25351 0.51729 0.25306 0.51457 0.26211 0.51484 0.26802 0.51497 0.27038 0.51498 0.26848 0.51497 0.26982 0.51473 0.26327 0.51489 0.21359 0.52145 0.24798 0.51358 0.21793 0.52057 0.22922 0.51669 0.24661 0.51393 0.26046 0.52028 0.27568 0.50922 0.21785 0.50212 0.19771 0.51821 0.22450 0.52372 0.30024 0.51044 0.22179 0.51183 0.24064 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 58 59 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.234895 -0.235486 -0.213081 -0.193551 -0.172340 -0.223456 -0.398981 -0.031032 -0.361768 -0.511751 0.073355 0.036271 -0.344857 0.189565 -0.323855 0.110500 -0.375747 0.091069 -0.375775 0.364137 -0.690767 -0.693412 -0.371437 -0.415284 -0.376422 -0.382747 0.346795 -0.441836 0.193888 -0.365072 -0.400888 0.239109 0.237386 0.242653 0.238073 0.340618 0.225516 0.229394 0.228750 0.229654 0.223317 0.217138 0.214649 0.216541 0.215206 0.221993 0.271513 0.230572 0.268491 0.250216 0.236701 0.225607 0.204042 0.272928 0.300168 0.257286 0.176039 0.267773 0.247529 0.00000 -14.06548 -14.05696 -14.03327 -14.01437 -13.97868 -10.04069 -10.01989 -10.01100 -9.99767 -9.99363 -9.98903 -9.98088 -9.95948 -9.94456 -9.94018 -9.93745 -9.93438 -9.93401 -9.92887 -9.92836 -9.92814 -9.92657 -9.89742 -9.89003 -9.88707 -9.88019 -1.00016 -0.98625 -0.96613 -0.95148 -0.95142 -0.89442 -0.85844 -0.85294 -0.82713 -0.80698 -0.80227 -0.74680 -0.72552 -0.70940 -0.70575 -0.70121 -0.68179 -0.65687 -0.64430 -0.63562 -0.60538 -0.60145 -0.58702 -0.57674 -0.57061 -0.56305 -0.54552 -0.53572 -0.53260 -0.52722 -0.50815 -0.49667 -0.48367 -0.47258 -0.46228 -0.45452 -0.45078 -0.44500 -0.43582 -0.43319 -0.42183 -0.41753 -0.41227 -0.41089 -0.40601 -0.40412 -0.40056 -0.38814 -0.38714 -0.38412 -0.37345 -0.37284 -0.36531 -0.36144 -0.35970 -0.35748 -0.35003 -0.34862 -0.34387 -0.34199 -0.33327 -0.33075 -0.32467 -0.31958 -0.31613 -0.31208 -0.30803 -0.30423 -0.29994 -0.29630 -0.28860 -0.28275 -0.26270 -0.25449 -0.25220 -0.23767 -0.22980 -0.22709 -0.22138 -0.21408 -0.21331 -0.19311 -0.18136 -0.09394 -0.06334 -0.04660 -0.02896 -0.02772 0.00774 0.02027 0.03182 0.05444 0.06868 0.07215 0.07424 0.07540 0.08346 0.08511 0.08769 0.09366 0.10722 0.10782 0.10853 0.11321 0.11491 0.11694 0.12145 0.12428 0.12557 0.12825 0.13188 0.13668 0.14311 0.14638 0.15016 0.15283 0.15691 0.16146 0.16413 0.16844 0.17119 0.17350 0.17553 0.17719 0.17986 0.18129 0.18175 0.18882 0.19229 0.19814 0.19894 0.20259 0.20705 0.20814 0.21122 0.21797 0.21876 0.22114 0.22430 0.22631 0.23580 0.23913 0.24389 0.25394 0.25495 0.25852 0.26084 0.26371 0.27151 0.27322 0.27796 0.27972 0.28617 0.28739 0.29085 0.29435 0.29962 0.30345 0.30801 0.31197 0.31451 0.31646 0.32012 0.32355 0.32807 0.33209 0.33320 0.33691 0.34332 0.34560 0.34985 0.35282 0.35560 0.35792 0.36668 0.37078 0.37887 0.38240 0.38572 0.39049 0.39567 0.39887 0.40021 0.40690 0.40949 0.41206 0.41914 0.42590 0.42954 0.44049 0.44899 0.44946 0.45929 0.46112 0.46860 0.47563 0.47867 0.48688 0.49088 0.49726 0.49952 0.50476 0.51857 0.52220 0.53082 0.53828 0.54992 0.55302 0.55485 0.57690 0.57884 0.58483 0.58615 0.60015 0.60971 0.61721 0.62136 0.62967 0.64221 0.66006 0.66981 0.67324 0.68876 0.70420 0.71923 0.72773 0.73180 0.73860 0.75924 0.77227 0.77896 0.79143 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|58 H 1S|2S|59 H 1S|2S 1.13251 0.85919 0.97084 0.86203 1.10567 1.20993 1.06854 0.28388 0.37362 0.39745 1.13252 0.85917 0.97239 0.86692 1.30025 1.02207 1.05121 0.44268 0.22557 0.38909 1.13229 0.85941 0.93878 0.90727 1.00788 1.13465 1.29769 0.23481 0.33460 0.46115 1.13252 0.85920 0.97258 0.86221 1.17933 1.14930 1.04725 0.34139 0.33911 0.38480 1.15914 0.83103 0.82049 0.72571 0.96082 0.98562 1.15352 0.01836 0.12731 0.40041 1.15927 0.83094 0.82498 0.74110 0.97853 0.95541 1.12796 0.13237 0.05759 0.42267 1.15914 0.83106 0.82904 0.74481 0.97681 1.01515 1.12964 0.13329 0.17283 0.42880 1.15975 0.83027 0.88100 0.77109 0.91292 1.09297 0.91716 -0.04821 0.27215 0.30142 1.15916 0.83117 0.82685 0.69623 0.98419 0.97957 1.15004 0.15705 0.10049 0.46992 1.15926 0.83129 0.82836 0.75601 0.90974 1.11334 1.06429 0.17197 0.40014 0.34335 1.17424 0.81399 0.76518 0.30849 0.85872 0.90315 0.84462 -0.04257 0.09783 0.19812 1.17413 0.81399 0.74572 0.34340 0.84259 0.90429 0.90858 -0.05580 0.02031 0.22589 1.17433 0.81420 0.73695 0.64416 0.98634 0.72672 0.92075 0.15792 0.02806 0.13575 1.17442 0.81433 0.78474 0.16945 0.85660 0.84610 0.80239 0.07683 0.11334 0.16461 1.17433 0.81419 0.73704 0.63641 0.76783 0.94146 0.92445 0.03997 0.13532 0.13275 1.17445 0.81390 0.78145 0.22637 0.87731 0.85904 0.77847 0.13802 0.07099 0.16808 1.17429 0.81428 0.72668 0.60434 0.93526 0.85628 0.86775 0.20291 0.05216 0.12706 1.17438 0.81396 0.77241 0.32257 0.92222 0.80556 0.82783 -0.12653 0.18079 0.20076 1.17429 0.81429 0.72693 0.60289 0.86935 0.92469 0.86447 0.07510 0.18543 0.12297 1.17428 0.81388 0.74854 0.47633 0.88864 0.92418 0.81728 -0.06719 -0.34430 0.19548 1.17425 0.81438 0.72421 0.68719 0.91988 0.86468 0.91953 0.22556 0.13421 0.22339 1.17425 0.81438 0.72428 0.68716 0.87316 0.90973 0.92066 0.14901 0.20987 0.22758 1.17438 0.81398 0.75427 0.56562 0.92492 0.93557 0.74944 0.06172 0.15594 0.21935 1.17436 0.81396 0.74695 0.57714 0.91821 0.92337 0.77265 0.11703 0.09358 0.23620 1.17433 0.81407 0.74695 0.56689 0.92634 0.91804 0.78787 0.07587 0.13717 0.23784 1.17430 0.81409 0.74491 0.54826 0.91938 0.91595 0.80675 0.03202 0.13447 0.26897 1.17447 0.81401 0.77741 0.30010 0.75508 0.95998 0.81171 -0.04592 -0.11579 0.17970 1.17439 0.81407 0.74839 0.65021 0.84162 0.79357 0.96688 0.08437 0.11398 0.19337 1.17452 0.81405 0.78865 0.25223 0.89027 0.85191 0.74767 0.09024 0.06919 0.16899 1.17434 0.81424 0.73615 0.61333 0.77144 0.94852 0.91166 0.07231 0.18372 0.11303 1.17436 0.81434 0.73457 0.60424 0.79492 0.93386 0.88775 0.05197 0.23269 0.13975 0.50863 0.24945 0.51103 0.26175 0.50946 0.25257 0.50897 0.25290 0.48535 0.17612 0.51323 0.26452 0.51246 0.26008 0.51334 0.26373 0.51290 0.25917 0.51044 0.26695 0.51027 0.27217 0.51052 0.27822 0.51042 0.27386 0.51041 0.27484 0.51064 0.26927 0.51047 0.21057 0.51769 0.27657 0.51162 0.23884 0.51529 0.22844 0.50841 0.24495 0.50813 0.24411 0.51194 0.25302 0.50915 0.25139 0.48585 0.16996 0.51360 0.26668 0.51630 0.28364 0.50155 0.22676 0.50213 0.21660 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 58 59 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263651 -0.261881 -0.308531 -0.267681 -0.182409 -0.230826 -0.420581 -0.090529 -0.354683 -0.577748 0.078222 0.076887 -0.325177 0.197187 -0.303731 0.111927 -0.361026 0.106044 -0.360404 0.372885 -0.687265 -0.690096 -0.355198 -0.373454 -0.385370 -0.359090 0.389261 -0.380851 0.152292 -0.338736 -0.368460 0.241916 0.227219 0.237975 0.238128 0.338524 0.222252 0.227460 0.222925 0.227924 0.222615 0.217561 0.211256 0.215716 0.214752 0.220085 0.278957 0.205741 0.249546 0.256272 0.246646 0.247758 0.235042 0.239463 0.344191 0.219722 0.200062 0.271692 0.281270 0.00000 1.35216041e+00 7.26020469e-01 -2.72561196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4368 1.8454 -0.6928 3.9620 -200.4318 -187.4090 -186.2091 10.5711 -19.9304 0.6494 -9.0818 3.9410 5.1409 10.5711 -19.9304 0.6494 205.3246 226.4282 -118.1086 -20.6519 177.8708 -178.4196 -12.2108 64.8567 -49.7471 -1.8633 -32921.9696 -3966.7569 -759.3542 1189.1781 -2899.1570 -431.1208 265.9531 -945.5394 253.3808 -7234.5412 -5950.6565 -765.8357 196.9901 -412.4094 -13.2180 0 -1444.670459 3.464E-9 7.186E-6 -6.7521175,2.9300056,3.8221118,7.8593608,-14.8177576,0.4827835 C01 [X(C21H28N6O4)] 1.3521604 0.7260205 -0.2725612 @ 0.000004262 -0.000008650 -0.000000988 0.000006172 0.000010822 0.000000934 0.000008478 0.000005396 0.000004807 -0.000000912 0.000007009 0.000002206 0.000000538 0.000009139 -0.000008891 -0.000004879 -0.000011537 0.000006953 0.000001081 -0.000012604 0.000005051 0.000003750 0.000000532 -0.000001711 -0.000008976 0.000007882 -0.000011137 0.000020412 0.000008332 -0.000006271 -0.000001935 -0.000003064 0.000006237 -0.000003500 0.000006390 0.000024569 0.000004480 -0.000006195 0.000010205 -0.000007733 -0.000001029 -0.000004020 0.000003048 0.000012914 0.000008206 -0.000003209 -0.000007490 -0.000023686 0.000002719 -0.000003106 -0.000003421 -0.000007208 0.000004090 -0.000012559 -0.000000126 0.000006658 -0.000003095 0.000005410 0.000011996 0.000007907 0.000002363 0.000001400 -0.000000236 -0.000003019 0.000003222 -0.000001742 -0.000009601 -0.000007890 0.000002279 0.000008040 -0.000009182 -0.000003745 0.000007704 -0.000002172 -0.000003641 -0.000010675 -0.000007963 0.000006162 -0.000000769 0.000002585 -0.000002772 0.000003370 0.000005855 0.000004888 0.000010897 -0.000028474 -0.000010085 -0.000001380 -0.000008615 0.000010330 -0.000028356 0.000011844 -0.000002816 -0.000001374 -0.000002856 0.000002460 -0.000004215 0.000004476 -0.000010506 -0.000002009 -0.000009034 -0.000005620 0.000003657 -0.000001241 0.000004063 0.000002612 0.000001851 -0.000002462 -0.000000512 0.000000403 -0.000000960 0.000001924 0.000000409 0.000000153 -0.000000410 0.000001668 0.000003421 0.000000133 -0.000004392 -0.000000059 -0.000001138 0.000000278 -0.000002211 0.000000042 -0.000000577 -0.000003371 -0.000002065 -0.000001973 -0.000001899 0.000002339 0.000000251 0.000002322 -0.000001156 -0.000001624 -0.000000634 0.000001757 -0.000003290 0.000000726 0.000001003 0.000000869 -0.000000664 -0.000001075 0.000004125 0.000003131 -0.000000763 -0.000000050 0.000002454 -0.000002601 0.000003077 -0.000002866 0.000003838 0.000005374 -0.000002595 0.000000382 0.000008961 0.000002665 0.000010838 0.000000420 -0.000010509 -0.000001915 0.000004239 0.000007520 -0.000000046 0.000001188 0.000002364 -0.000010421 -0.000014014 -0.000006530 0.000019379 -0.000000764 0.000004910 -0.000002632 0.000003767 0.000009877 -0.000016019 0.000000362 0.000004903 400.2624999999997 AuxInfo=1/0/N:21,22,17,19,23,24,25,26,31,30,13,15,28,20,27,29,12,18,11,16,14,10,9,7,8,5,6,4,2,1,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,28.1,29.1,30.1/rA:59O1O1OO1NNNN2NNC3C3CC3CC3CC3CC3CCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s8;s7s11;s5;s1s5s6;s6;s2s6s12;s13;s7s8;s15;s18;s17;s19;s20;s20;s23;s24;s3s25s26;s3;s4s9s28;s9;s10s30;s13;s13;s15;s15;s7;s17;s17;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s28;s28;s30;s30;s9;s31;s31;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000005697 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H28N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.2624999999997 0 1 AuxInfo=1/0/N:21,22,17,19,23,24,25,26,31,30,13,15,28,20,27,29,12,18,11,16,14,10,9,7,8,5,6,4,2,1,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,28.1,29.1,30.1/rA:59O1O1OO1NNNN2NNC3C3CC3CC3CC3CC3CCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s8;s7s11;s5;s1s5s6;s6;s2s6s12;s13;s7s8;s15;s18;s17;s19;s20;s20;s23;s24;s3s25s26;s3;s4s9s28;s9;s10s30;s13;s13;s15;s15;s7;s17;s17;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s28;s28;s30;s30;s9;s31;s31;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19664.inp" -scrdir="/scratch/" chk=000005697-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 000005697 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000153 0.000040 0.084649 0.022537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.644934e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2822.7839318618 366 856 366 114 114 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 59 59 59 1.00e+00 60 F C21H28N6O4 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 0 0 400.2624999999997 AuxInfo=1/0/N:21,22,17,19,23,24,25,26,31,30,13,15,28,20,27,29,12,18,11,16,14,10,9,7,8,5,6,4,2,1,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,28.1,29.1,30.1/rA:59O1O1OO1NNNN2NNC3C3CC3CC3CC3CC3CCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s8;s7s11;s5;s1s5s6;s6;s2s6s12;s13;s7s8;s15;s18;s17;s19;s20;s20;s23;s24;s3s25s26;s3;s4s9s28;s9;s10s30;s13;s13;s15;s15;s7;s17;s17;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s28;s28;s30;s30;s9;s31;s31;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3454749 0.0370339 0.0340125 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= 29403 NPrTT= 150066 LenC2= 19135 LenP2D= 57243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 5.18D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 320 321 322 322 323 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1443.98321724719 -1442.96223927690 1.020977970289 -1443.96812518380 -1.005885906895 -1444.61297559756 -0.644850413765 -1444.63248642937 -0.019510831808 -1444.66623710925 -0.033750679885 -1444.66978894884 -0.003551839584 -1444.67024911841 -0.000460169569 -1444.67036994410 -0.000120825694 -1444.67040509772 -0.000035153616 -1444.67041069470 -0.000005596985 -1444.67036483595 0.000045858752 -1444.67037205794 -0.000007221987 -1444.67036611522 0.000005942718 -1444.67037536609 -0.000009250870 -1444.67037574663 -0.000000380538 -1444.67037575892 -0.000000012296 -1444.67037575915 -0.000000000230 -1444.67037575920 -0.000000000049 -1444.67037575928 -0.000000000078 -1444.67037576 20 1.437825421916e+03 -9.014144495977e+03 3.308864766440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 425536 IEndB= 425536 NGot= 939524096 MDV= 939249523 LenX= 939249523 LenY= 939115126 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523136 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= 520000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.87D-14 1.00D-09 XBig12= 1.15D+03 2.45D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.87D-14 1.00D-09 XBig12= 3.68D+02 2.77D+00. 177 vectors produced by pass 2 Test12= 2.87D-14 1.00D-09 XBig12= 1.12D+00 6.58D-02. 177 vectors produced by pass 3 Test12= 2.87D-14 1.00D-09 XBig12= 5.87D-04 1.42D-03. 114 vectors produced by pass 4 Test12= 2.87D-14 1.00D-09 XBig12= 8.41D-08 2.15D-05. 16 vectors produced by pass 5 Test12= 2.87D-14 1.00D-09 XBig12= 8.24D-12 3.13D-07. 2 vectors produced by pass 6 Test12= 2.87D-14 1.00D-09 XBig12= 2.43D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.19D-14 Solved reduced A of dimension 840 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 531.597 7.656 295.163 10.609 -4.730 159.063 808.803 9.639 625.795 34.783 -16.790 250.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10055.800S 2017-04-14T05:09:05.000+02:00 -18.82390 -18.74641 -18.74405 -18.73948 -14.08003 -14.06549 -14.05694 -14.03328 -14.01436 -13.97868 -10.04068 -10.01987 -10.01100 -9.99767 -9.99362 -9.98902 -9.98089 -9.95947 -9.94456 -9.94018 -9.93745 -9.93437 -9.93401 -9.92887 -9.92836 -9.92814 -9.92657 -9.89741 -9.89003 -9.88706 -9.88020 -1.00015 -0.98625 -0.96613 -0.95147 -0.95142 -0.89442 -0.85843 -0.85294 -0.82712 -0.80698 -0.80226 -0.74679 -0.72552 -0.70940 -0.70575 -0.70121 -0.68179 -0.65687 -0.64430 -0.63562 -0.60538 -0.60145 -0.58702 -0.57674 -0.57060 -0.56305 -0.54552 -0.53572 -0.53260 -0.52722 -0.50814 -0.49667 -0.48367 -0.47257 -0.46228 -0.45452 -0.45078 -0.44500 -0.43581 -0.43318 -0.42183 -0.41752 -0.41227 -0.41089 -0.40601 -0.40412 -0.40056 -0.38814 -0.38714 -0.38412 -0.37345 -0.37284 -0.36531 -0.36143 -0.35970 -0.35748 -0.35002 -0.34862 -0.34387 -0.34199 -0.33327 -0.33075 -0.32466 -0.31957 -0.31613 -0.31208 -0.30803 -0.30423 -0.29995 -0.29629 -0.28860 -0.28275 -0.26270 -0.25449 -0.25220 -0.23767 -0.22980 -0.22709 -0.22138 -0.21407 -0.21331 -0.19311 -0.18136 -0.09394 -0.06333 -0.04659 -0.02896 -0.02772 0.00775 0.02028 0.03182 0.05444 0.06870 0.07215 0.07424 0.07542 0.08347 0.08511 0.08769 0.09367 0.10723 0.10782 0.10853 0.11321 0.11493 0.11694 0.12145 0.12429 0.12557 0.12825 0.13188 0.13668 0.14311 0.14638 0.15018 0.15284 0.15692 0.16148 0.16416 0.16844 0.17119 0.17351 0.17553 0.17718 0.17986 0.18129 0.18175 0.18881 0.19229 0.19812 0.19895 0.20258 0.20704 0.20815 0.21124 0.21801 0.21883 0.22116 0.22431 0.22631 0.23583 0.23916 0.24391 0.25397 0.25497 0.25854 0.26085 0.26371 0.27152 0.27323 0.27799 0.27974 0.28615 0.28740 0.29087 0.29437 0.29962 0.30345 0.30804 0.31199 0.31452 0.31648 0.32016 0.32362 0.32808 0.33212 0.33320 0.33695 0.34335 0.34561 0.34986 0.35283 0.35559 0.35792 0.36670 0.37080 0.37890 0.38241 0.38572 0.39052 0.39568 0.39887 0.40023 0.40691 0.40948 0.41206 0.41915 0.42591 0.42952 0.44045 0.44902 0.44946 0.45931 0.46113 0.46866 0.47566 0.47870 0.48692 0.49088 0.49729 0.49953 0.50477 0.51858 0.52222 0.53085 0.53831 0.54992 0.55302 0.55491 0.57692 0.57887 0.58485 0.58614 0.60015 0.60969 0.61722 0.62136 0.62971 0.64220 0.66006 0.66980 0.67326 0.68877 0.70420 0.71924 0.72773 0.73179 0.73858 0.75925 0.77227 0.77895 0.79149 0.80782 0.81367 0.82798 0.82908 0.83732 0.84349 0.84859 0.85227 0.85870 0.86736 0.87196 0.88458 0.89693 0.89934 0.90933 0.91190 0.92432 0.93126 0.93786 0.94051 0.95112 0.95341 0.96754 0.97405 0.99024 1.00389 1.01799 1.02596 1.03339 1.04182 1.04365 1.04711 1.05562 1.05925 1.06203 1.06810 1.07033 1.08187 1.08636 1.09717 1.10200 1.11848 1.12579 1.12993 1.14011 1.14895 1.15913 1.16459 1.18722 1.19600 1.20451 1.22437 1.22915 1.24107 1.25541 1.27811 1.30219 1.32470 1.34532 1.35171 1.39006 1.43099 1.44239 1.45448 1.46587 1.53125 1.54466 1.56059 1.67072 1.71788 1.73015 1.78654 22.27195 22.39075 22.41817 22.42428 22.48617 22.50450 22.51312 22.52101 22.54885 22.56785 22.57794 22.59297 22.60509 22.61121 22.61159 22.65649 22.66425 22.67466 22.70421 22.70842 22.76472 31.45248 31.46582 31.47454 31.49655 31.52469 31.57429 41.53045 41.55433 41.56298 41.56777 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 58 59 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263678 -0.261921 -0.308583 -0.267713 -0.182677 -0.231030 -0.420568 -0.090541 -0.354788 -0.577746 0.078534 0.076717 -0.325057 0.197573 -0.303786 0.112000 -0.360901 0.105970 -0.360437 0.372709 -0.687326 -0.690110 -0.355177 -0.373348 -0.385320 -0.359073 0.389400 -0.380770 0.152383 -0.338633 -0.368495 0.241904 0.227159 0.237964 0.238148 0.338516 0.222219 0.227401 0.222925 0.227912 0.222623 0.217575 0.211267 0.215730 0.214778 0.220086 0.278945 0.205725 0.249535 0.256238 0.246617 0.247732 0.235016 0.239404 0.344225 0.219726 0.200068 0.271688 0.281268 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 31 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C -0.263678 -0.261921 -0.308583 -0.267713 -0.182677 -0.231030 -0.082052 -0.090541 -0.010563 -0.024790 0.078534 0.076717 0.144006 0.197573 0.172325 0.112000 0.088719 0.105970 0.090399 0.372709 -0.035861 -0.039516 -0.076232 -0.167624 -0.135785 -0.102836 0.389400 0.113580 0.152383 0.135787 0.051300 0.00000 1.34670840e+00 7.48001008e-01 -2.37519998e-01 5.31596997e+02 7.65583528e+00 2.95162892e+02 1.06088217e+01 -4.72982276e+00 1.59063220e+02 -8.6231 -3.3711 -0.7549 -0.0011 0.0004 0.0019 3.1538 11.1631 20.3309 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.8581 10.7362 20.3042 26.0108 28.7814 34.5797 45.6285 49.8307 57.3650 61.0671 73.0454 76.7654 81.0986 84.3760 102.3234 116.6970 132.3416 148.9431 155.8689 158.7600 198.5711 209.2114 216.4391 226.6121 231.0095 249.6753 264.5626 272.1061 282.1850 286.4920 313.4301 317.9989 343.0807 348.7053 368.1994 381.3557 397.4541 411.1045 419.2456 431.2042 470.4907 503.3190 515.8813 517.8956 546.0108 583.1727 591.0017 595.3133 629.6165 641.1941 645.8511 663.3245 674.1145 682.7083 695.0488 698.2352 708.2467 727.3836 740.3936 744.9167 745.5282 777.0787 781.3252 808.0841 814.7708 850.5538 857.5413 878.2335 879.6017 886.7816 894.3178 929.1886 934.7873 952.0270 957.4589 980.6891 988.6157 999.4614 1000.7712 1001.4969 1050.4318 1051.2421 1061.4625 1064.9441 1084.4394 1093.0718 1106.5161 1112.8010 1114.4501 1116.8454 1122.8620 1175.1690 1180.1131 1184.8523 1193.0367 1201.3214 1218.6875 1229.7401 1251.0993 1260.3393 1261.6262 1263.7706 1272.5956 1280.4421 1298.0822 1299.2598 1304.0229 1306.5293 1314.0854 1330.4871 1335.0381 1337.3257 1345.9512 1362.5493 1369.3169 1381.0776 1383.7274 1393.3223 1393.8338 1395.5551 1432.3222 1437.9450 1442.1951 1448.9714 1452.4105 1457.6004 1473.3247 1474.7341 1480.1863 1481.3672 1484.7769 1485.8269 1486.4019 1501.2006 1510.9841 1544.9944 1570.3870 1580.9487 1608.6023 1625.1075 1628.9113 1643.5749 1649.3096 2913.9535 2977.3732 2977.5195 2985.0822 2994.8217 2996.7612 3017.5827 3027.2534 3027.3475 3034.9611 3043.9288 3045.7935 3051.4470 3074.2784 3075.5322 3079.8588 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