Gaussian 09 GINC-KIMIK2020 CBGUSER 000259327 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2102999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,14,9,12,17,10,16,13,8,11,18,15,25,7,5,6,2,1,3,4/E:(1,2)(3,4)(5,6)/CRV:16.3,17.3,18.3,22.1,23.1,25.1/rA:60O1O1OO1NNNCCCCCCCC3CCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s6;s11;s7;s13;s1s6s8;s12;s14;s2s5s13;s10;s10;s16;s16;s17;s17;s3s4s11;s8;s9;s9;s10;s11;s12;s12;s13;s14;s14;s16;s5;s17;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31251.inp" -scrdir="/scratch/" chk=000259327.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259327 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 18 25 60 25 8 18 37 11 15 39 13 58 59 9 15 26 10 27 28 19 20 29 12 25 30 16 31 32 14 18 33 17 34 35 21 22 36 23 24 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 1.2192 1.2282 1.3742 0.9958 1.2082 1.4817 1.3863 1.0223 1.4696 1.3904 1.0335 1.4877 1.0179 1.0174 1.5334 1.5532 1.1286 1.5426 1.1098 1.1114 1.5338 1.5333 1.119 1.5415 1.5295 1.1386 1.5446 1.1104 1.1104 1.5384 1.5433 1.1281 1.5416 1.1066 1.1138 1.536 1.5311 1.1228 1.5336 1.534 1.1184 1.0956 1.096 1.0952 1.096 1.0955 1.0958 1.0958 1.0944 1.0956 1.0951 1.096 1.0975 1.0965 1.0956 1.0953 1.0963 1.0957 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A108 A109 25 8 8 18 11 11 15 13 13 58 5 5 5 9 9 15 8 8 8 10 10 27 9 9 9 19 19 20 6 6 6 12 12 25 11 11 11 16 16 31 7 7 7 14 14 18 13 13 13 17 17 34 1 1 6 12 12 12 21 21 22 14 14 14 23 23 24 2 2 5 10 10 10 40 40 41 10 10 10 43 43 44 16 16 16 46 46 47 16 16 16 49 49 50 17 17 17 52 52 53 17 17 17 55 55 56 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 60 18 37 37 15 39 39 58 59 59 9 15 26 15 26 26 10 27 28 27 28 28 19 20 29 20 29 29 12 25 30 25 30 30 16 31 32 31 32 32 14 18 33 18 33 33 17 34 35 34 35 35 6 8 8 21 22 36 22 36 36 23 24 38 24 38 38 5 13 13 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 4 11 11 112.2864 121.1788 117.3551 121.2216 121.2407 116.6917 121.6693 110.8737 110.3214 106.9181 111.289 107.8568 109.1823 109.4949 109.856 109.1133 112.9898 110.1616 108.8971 110.5591 110.0258 103.7994 109.6709 111.1924 108.7668 110.5228 108.2659 108.3468 112.7638 111.3113 108.4837 109.765 108.3106 105.9219 116.1379 108.7927 107.5119 109.7014 108.7188 105.4295 114.5694 109.0988 107.96 109.3785 109.1594 106.35 112.9235 110.1909 109.1039 110.3016 109.8548 104.0917 122.0331 124.0488 113.9117 109.0128 112.0455 109.0209 110.3853 108.0173 108.2648 111.2407 109.7389 108.9105 110.4336 108.3653 108.0723 120.8332 122.3453 116.6876 111.208 111.7649 111.7047 107.1549 107.3592 107.3993 111.6427 111.2437 111.7778 107.3006 107.4455 107.1817 111.6861 111.7905 110.9557 107.6329 107.1486 107.3916 112.1414 111.1944 111.5074 107.2089 107.9476 106.5661 111.5958 111.307 111.774 107.1696 107.2967 107.4484 111.6961 111.2709 111.775 107.1138 107.3552 107.3753 119.6453 112.9198 127.4346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D149 D150 D151 D152 D153 D154 60 60 18 18 18 37 37 37 8 8 37 37 15 15 15 39 39 39 11 11 39 39 58 58 58 59 59 59 5 5 5 15 15 15 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 9 9 9 20 20 20 29 29 29 9 9 9 19 19 19 29 29 29 6 6 6 25 25 25 30 30 30 6 6 12 12 30 30 11 11 11 31 31 31 32 32 32 7 7 7 18 18 18 33 33 33 7 7 14 14 33 33 13 13 13 34 34 34 35 35 35 12 12 12 22 22 22 36 36 36 12 12 12 21 21 21 36 36 36 14 14 14 24 24 24 38 38 38 14 14 14 23 23 23 38 38 38 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 25 25 8 8 8 8 8 8 18 18 18 18 11 11 11 11 11 11 15 15 15 15 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 25 25 25 25 25 25 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 4 11 9 15 26 9 15 26 2 13 2 13 12 25 30 12 25 30 1 8 1 8 14 18 33 14 18 33 10 27 28 10 27 28 10 27 28 1 6 1 6 1 6 19 20 29 19 20 29 19 20 29 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 31 32 16 31 32 16 31 32 3 4 3 4 3 4 21 22 36 21 22 36 21 22 36 17 34 35 17 34 35 17 34 35 2 5 2 5 2 5 23 24 38 23 24 38 23 24 38 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 -1.3435 178.4718 157.5813 -82.2979 36.1468 -16.805 103.3158 -138.2395 4.2671 -179.8423 178.436 -5.6734 113.3633 -122.7644 -6.6041 -59.5083 64.364 -179.4757 4.2054 -176.6813 176.7203 -4.1664 -47.5889 75.3947 -169.4293 70.6624 -166.3541 -51.178 -71.9732 52.2314 165.4511 168.8793 -66.9161 46.3036 49.0675 173.2721 -73.5082 -101.9637 78.9435 19.2812 -159.8116 139.5474 -39.5454 168.4526 -69.0057 50.2229 44.4659 167.0077 -73.7637 -69.6036 52.9382 172.1668 179.9377 60.2287 -60.1342 56.9991 -62.7099 176.9272 -61.5222 178.7687 58.4059 59.4186 179.2546 -60.9692 -178.5327 -58.6967 61.0794 -60.0607 59.7753 179.5515 47.2705 171.5791 -74.7138 -77.4511 46.8575 160.5645 167.3376 -68.3539 45.3532 -12.9623 166.8355 112.5947 -67.6075 -130.6834 49.1144 -169.9449 67.5734 -52.2454 66.2156 -56.2661 -176.0849 -48.6007 -171.0825 69.0987 -73.8585 49.983 163.6805 163.3088 -72.8497 40.8477 47.325 171.1665 -75.136 -145.2677 38.9091 -19.236 164.9407 98.5232 -77.3 -68.0628 169.429 51.3096 168.1566 45.6484 -72.471 53.9773 -68.5309 173.3497 -62.8299 57.8376 177.6927 60.6451 -178.6875 -58.8324 178.8388 -60.4937 59.3614 50.5294 170.5535 -70.6635 -71.1686 48.8555 167.6385 170.7894 -69.1865 49.5965 -60.7275 179.5916 59.4349 61.3789 -58.302 -178.4587 179.5755 59.8946 -60.2621 60.2379 179.8912 -60.0696 -62.7479 56.9054 176.9446 178.8763 -61.4705 58.5688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 332 360 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 60 60 60 1.00e+00 60 T 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= 24310 NPrTT= 120925 LenC2= 20609 LenP2D= 61296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.79D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00028 0.00064 0.00170 0.00243 0.00261 0.00289 0.00299 0.00313 0.00317 0.00331 0.00345 0.00371 0.00373 0.00453 0.00507 0.00606 0.01081 0.01226 0.01387 0.02027 0.02680 0.02910 0.03290 0.03314 0.03379 0.03478 0.03508 0.03545 0.03607 0.03640 0.04075 0.04183 0.04306 0.04412 0.04646 0.04658 0.04705 0.04785 0.04810 0.04904 0.04930 0.04984 0.05105 0.05232 0.05326 0.05386 0.05391 0.05415 0.05425 0.05432 0.05472 0.05497 0.05516 0.05526 0.05550 0.05555 0.05579 0.05624 0.06310 0.06358 0.06867 0.07307 0.08557 0.08754 0.08808 0.12341 0.12453 0.12568 0.14317 0.15673 0.15836 0.15856 0.15975 0.15984 0.15992 0.15995 0.16000 0.16001 0.16001 0.16002 0.16002 0.16007 0.16007 0.16009 0.16013 0.16022 0.16030 0.16042 0.16116 0.16131 0.16237 0.16585 0.16785 0.16842 0.16918 0.17279 0.17419 0.18112 0.18578 0.18744 0.19526 0.20492 0.20910 0.22282 0.22428 0.23423 0.24491 0.24839 0.25174 0.25378 0.25686 0.25985 0.26587 0.27314 0.27968 0.28489 0.28618 0.28840 0.28930 0.29052 0.29120 0.29142 0.29304 0.29329 0.29372 0.29888 0.30200 0.30783 0.31062 0.31433 0.31678 0.31808 0.32201 0.32375 0.32451 0.32561 0.32643 0.32730 0.32978 0.33382 0.34042 0.34094 0.34102 0.34113 0.34138 0.34155 0.34162 0.34164 0.34172 0.34177 0.34192 0.34217 0.34238 0.34244 0.34257 0.34284 0.34364 0.34521 0.35217 0.36401 0.39906 0.41201 0.43551 0.44598 0.44758 0.46778 0.48241 0.48491 0.50076 0.52180 0.81220 0.93848 0.99809 RFO step: Lambda=-2.26885912D-08. 1 2 3 0.02175169 0.00017920 0.00000001 0.00006866 0.00000021 0.00000021 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 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 A108 A109 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 D149 D150 D151 D152 D153 D154 2.40139 2.42506 2.64606 1.88269 2.36393 2.79106 2.57607 1.95492 2.76169 2.60491 1.95664 2.80947 1.93864 1.93367 2.90880 2.95017 2.09414 2.93175 2.09323 2.09068 2.92419 2.92474 2.10010 2.94710 2.89530 2.09990 2.93273 2.09254 2.09223 2.93210 2.92957 2.09412 2.93107 2.10013 2.09034 2.92593 2.92515 2.09703 2.92505 2.92460 2.10140 2.08967 2.09209 2.09037 2.08913 2.08990 2.09250 2.09225 2.09129 2.08992 2.09056 2.08948 2.08905 2.09144 2.08923 2.08947 2.09179 2.08969 2.09052 1.89254 2.16438 2.13856 1.98009 2.11688 2.11266 2.05353 1.97997 2.00203 1.94638 1.93407 1.93828 1.86176 1.93422 1.93284 1.86009 2.00978 1.89530 1.87959 1.92201 1.90815 1.84110 1.91251 1.95892 1.89607 1.93058 1.88133 1.88227 1.98539 1.98147 1.83802 1.94338 1.86753 1.83421 2.03155 1.87781 1.86648 1.91348 1.89438 1.87393 1.98659 1.93474 1.89248 1.91580 1.89324 1.83407 2.00255 1.88673 1.88429 1.90859 1.91835 1.85761 2.15745 2.14670 1.97896 1.90387 1.97757 1.88833 1.92869 1.88374 1.87887 1.95602 1.91746 1.89090 1.92665 1.88692 1.88388 2.16475 2.12052 1.99766 1.94051 1.93168 1.94387 1.88060 1.88571 1.87893 1.95807 1.93345 1.92986 1.87594 1.88341 1.88023 1.93324 1.94523 1.93748 1.88018 1.87976 1.88543 1.93787 1.92491 1.95749 1.88816 1.88610 1.86647 1.92887 1.93275 1.96256 1.88258 1.87996 1.87409 1.93062 1.94040 1.94600 1.88035 1.87999 1.88388 2.12584 1.98175 2.17520 -0.00664 3.10621 2.74379 -1.38162 0.63853 -0.37749 1.78029 -2.48275 0.06884 -3.09719 -3.09142 0.02573 1.95590 -2.08082 -0.08357 -1.16868 1.07778 3.07503 -0.00981 3.11889 3.11533 -0.03916 -0.37196 1.79782 -2.48059 1.89287 -2.22053 -0.21576 -1.05601 1.10791 3.09352 3.06707 -1.05219 0.93342 1.00652 -3.11274 -1.12713 -1.97645 1.17794 0.18124 -2.94755 2.28555 -0.84325 3.07151 -1.05956 1.02023 0.92173 3.07384 -1.12956 -1.09344 1.05867 3.13846 -3.10535 1.08835 -1.00123 1.00910 -1.08038 3.11322 -1.04486 -3.13434 1.05926 1.09315 -3.09357 -1.01034 -3.04809 -0.95163 1.13160 -0.99471 1.10175 -3.09820 0.87040 3.02466 -1.24994 -1.39530 0.75896 2.76754 2.89262 -1.23631 0.77228 0.12394 -3.04734 2.39170 -0.77958 -1.87558 1.23632 -3.06475 1.06210 -1.01978 1.08275 -1.07359 3.12772 -0.95923 -3.11557 1.08574 -1.16732 0.96738 2.97035 2.93592 -1.21256 0.79041 0.94088 3.07559 -1.20463 -3.07810 0.08725 -0.86856 2.29679 1.16409 -1.95375 -1.15263 2.98193 0.92778 3.00772 0.85910 -1.19506 0.97447 -1.17416 3.05487 -1.11305 0.98005 3.08267 1.07203 -3.11806 -1.01544 3.12226 -1.06783 1.03479 0.97802 3.07080 -1.13412 -1.16464 0.92814 3.00641 3.06532 -1.12509 0.95318 -1.03528 -3.12036 1.06616 1.10815 -0.97693 -3.07360 -3.11803 1.08008 -1.01658 1.07090 -3.12389 -1.02072 -1.09489 0.99350 3.09667 3.12942 -1.06537 1.03780 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00007 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00051 0.00059 0.00005 0.00026 0.00000 0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00001 -0.00003 0.00005 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00016 0.00014 0.00015 -0.00028 0.00022 0.00011 -0.00027 0.00031 0.00019 0.00018 -0.00017 0.00035 0.00001 0.00016 -0.00008 -0.00028 -0.00025 0.00003 0.00011 -0.00004 0.00011 0.00006 0.00002 -0.00001 -0.00005 -0.00011 0.00006 0.00008 0.00001 0.00041 -0.00025 0.00003 0.00102 -0.00130 0.00049 -0.00015 0.00012 -0.00045 0.00000 -0.00002 -0.00061 0.00014 0.00071 -0.00024 -0.00007 0.00013 0.00004 -0.00005 -0.00007 0.00008 -0.00009 0.00009 0.00008 -0.00011 0.00003 -0.00024 -0.00022 0.00056 0.00013 -0.00028 0.00005 -0.00003 0.00004 0.00006 0.00000 -0.00004 -0.00003 0.00011 -0.00011 0.00001 -0.00001 0.00003 0.00007 -0.00001 -0.00006 -0.00003 0.00011 -0.00006 -0.00005 0.00002 -0.00001 -0.00001 0.00011 0.00009 -0.00016 0.00001 0.00003 -0.00008 0.00014 -0.00003 -0.00008 0.00006 -0.00016 0.00008 0.00000 0.00001 -0.00006 0.00002 -0.00004 0.00007 0.00003 -0.00005 0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00009 -0.00010 -0.00049 -0.00122 -0.00034 0.00000 -0.00015 -0.00082 -0.00049 -0.00063 -0.00005 0.00059 0.00040 0.00104 0.02259 0.02301 0.02150 0.01866 0.01908 0.01757 -0.00318 -0.00311 0.00062 0.00069 0.00704 0.00638 0.00702 0.00778 0.00712 0.00776 -0.00177 -0.00198 -0.00184 -0.00222 -0.00242 -0.00228 -0.00192 -0.00213 -0.00199 -0.00073 -0.00080 -0.00058 -0.00065 -0.00076 -0.00083 -0.00138 -0.00151 -0.00144 -0.00121 -0.00134 -0.00127 -0.00133 -0.00146 -0.00139 -0.00011 -0.00011 -0.00014 -0.00004 -0.00004 -0.00007 -0.00012 -0.00012 -0.00015 -0.00014 -0.00009 -0.00017 -0.00020 -0.00014 -0.00022 -0.00014 -0.00008 -0.00016 0.00141 0.00102 0.00099 0.00080 0.00042 0.00039 0.00175 0.00137 0.00133 0.00090 0.00014 0.00129 0.00054 0.00178 0.00103 -0.00100 -0.00084 -0.00115 -0.00078 -0.00062 -0.00093 -0.00051 -0.00035 -0.00066 -0.00138 -0.00129 -0.00124 -0.00093 -0.00084 -0.00080 -0.00092 -0.00083 -0.00078 -0.00381 -0.00444 -0.00467 -0.00529 -0.00479 -0.00542 -0.00098 -0.00098 -0.00101 -0.00100 -0.00101 -0.00103 -0.00110 -0.00111 -0.00113 0.00035 0.00050 0.00034 0.00000 0.00014 -0.00001 -0.00003 0.00011 -0.00004 0.00059 0.00073 0.00076 0.00096 0.00110 0.00112 0.00120 0.00133 0.00136 -0.00106 -0.00110 -0.00115 -0.00104 -0.00107 -0.00112 -0.00109 -0.00112 -0.00118 -0.00026 -0.00031 -0.00033 -0.00024 -0.00029 -0.00031 -0.00018 -0.00023 -0.00025 2.40129 2.42514 2.64595 1.88271 2.36395 2.79102 2.57591 1.95498 2.76146 2.60507 1.95657 2.80953 1.93857 1.93364 2.90881 2.95005 2.09416 2.93168 2.09325 2.09066 2.92420 2.92475 2.10010 2.94659 2.89589 2.09995 2.93299 2.09254 2.09227 2.93214 2.92957 2.09411 2.93105 2.10013 2.09035 2.92590 2.92511 2.09706 2.92501 2.92461 2.10139 2.08967 2.09209 2.09037 2.08910 2.08989 2.09250 2.09228 2.09126 2.08989 2.09057 2.08945 2.08910 2.09144 2.08922 2.08945 2.09179 2.08969 2.09052 1.89238 2.16452 2.13871 1.97981 2.11710 2.11277 2.05325 1.98028 2.00222 1.94656 1.93390 1.93863 1.86177 1.93438 1.93275 1.85982 2.00954 1.89533 1.87969 1.92197 1.90827 1.84116 1.91254 1.95891 1.89602 1.93047 1.88139 1.88235 1.98539 1.98187 1.83776 1.94341 1.86856 1.83291 2.03203 1.87766 1.86661 1.91303 1.89438 1.87391 1.98599 1.93489 1.89319 1.91556 1.89317 1.83420 2.00259 1.88668 1.88423 1.90866 1.91826 1.85770 2.15753 2.14659 1.97899 1.90363 1.97735 1.88889 1.92882 1.88346 1.87892 1.95598 1.91750 1.89096 1.92666 1.88687 1.88386 2.16486 2.12041 1.99767 1.94050 1.93172 1.94393 1.88059 1.88566 1.87890 1.95818 1.93339 1.92981 1.87595 1.88340 1.88022 1.93335 1.94532 1.93732 1.88019 1.87979 1.88535 1.93801 1.92487 1.95740 1.88822 1.88594 1.86655 1.92887 1.93276 1.96250 1.88260 1.87992 1.87416 1.93065 1.94035 1.94604 1.88032 1.88001 1.88387 2.12583 1.98184 2.17510 -0.00714 3.10498 2.74345 -1.38163 0.63839 -0.37831 1.77980 -2.48338 0.06879 -3.09660 -3.09102 0.02677 1.97849 -2.05781 -0.06207 -1.15002 1.09686 3.09260 -0.01299 3.11577 3.11595 -0.03847 -0.36492 1.80420 -2.47358 1.90065 -2.21341 -0.20800 -1.05779 1.10593 3.09168 3.06485 -1.05462 0.93114 1.00460 -3.11487 -1.12912 -1.97718 1.17715 0.18065 -2.94820 2.28478 -0.84408 3.07013 -1.06107 1.01878 0.92052 3.07250 -1.13083 -1.09477 1.05721 3.13707 -3.10546 1.08824 -1.00137 1.00905 -1.08043 3.11314 -1.04498 -3.13446 1.05911 1.09301 -3.09366 -1.01051 -3.04829 -0.95177 1.13138 -0.99484 1.10167 -3.09836 0.87181 3.02568 -1.24895 -1.39450 0.75938 2.76793 2.89437 -1.23494 0.77361 0.12484 -3.04720 2.39299 -0.77904 -1.87380 1.23735 -3.06575 1.06125 -1.02093 1.08196 -1.07421 3.12679 -0.95974 -3.11592 1.08508 -1.16870 0.96609 2.96911 2.93499 -1.21340 0.78961 0.93996 3.07476 -1.20542 -3.08191 0.08281 -0.87322 2.29150 1.15930 -1.95917 -1.15361 2.98095 0.92677 3.00672 0.85810 -1.19609 0.97336 -1.17526 3.05374 -1.11270 0.98055 3.08301 1.07202 -3.11792 -1.01545 3.12223 -1.06771 1.03475 0.97861 3.07153 -1.13337 -1.16368 0.92924 3.00753 3.06651 -1.12375 0.95453 -1.03635 -3.12146 1.06501 1.10711 -0.97801 -3.07472 -3.11912 1.07895 -1.01776 1.07064 -3.12420 -1.02105 -1.09513 0.99321 3.09636 3.12924 -1.06560 1.03755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.096480 0.021759 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.870679e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 18 25 60 25 8 18 37 11 15 39 13 58 59 9 15 26 10 27 28 19 20 29 12 25 30 16 31 32 14 18 33 17 34 35 21 22 36 23 24 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 1.2708 1.2833 1.4002 0.9963 1.2509 1.477 1.3632 1.0345 1.4614 1.3785 1.0354 1.4867 1.0259 1.0233 1.5393 1.5612 1.1082 1.5514 1.1077 1.1063 1.5474 1.5477 1.1113 1.5595 1.5321 1.1112 1.5519 1.1073 1.1072 1.5516 1.5503 1.1082 1.5511 1.1113 1.1062 1.5483 1.5479 1.1097 1.5479 1.5476 1.112 1.1058 1.1071 1.1062 1.1055 1.1059 1.1073 1.1072 1.1067 1.1059 1.1063 1.1057 1.1055 1.1067 1.1056 1.1057 1.1069 1.1058 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A108 A109 25 8 8 18 11 11 15 13 13 58 5 5 5 9 9 15 8 8 8 10 10 27 9 9 9 19 19 20 6 6 6 12 12 25 11 11 11 16 16 31 7 7 7 14 14 18 13 13 13 17 17 34 1 1 6 12 12 12 21 21 22 14 14 14 23 23 24 2 2 5 10 10 10 40 40 41 10 10 10 43 43 44 16 16 16 46 46 47 16 16 16 49 49 50 17 17 17 52 52 53 17 17 17 55 55 56 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 60 18 37 37 15 39 39 58 59 59 9 15 26 15 26 26 10 27 28 27 28 28 19 20 29 20 29 29 12 25 30 25 30 30 16 31 32 31 32 32 14 18 33 18 33 33 17 34 35 34 35 35 6 8 8 21 22 36 22 36 36 23 24 38 24 38 38 5 13 13 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 4 11 11 108.4348 124.0098 122.5303 113.4508 121.2881 121.0467 117.6584 113.4438 114.708 111.5196 110.8142 111.0554 106.6712 110.8225 110.7434 106.5754 115.1522 108.5924 107.6924 110.1233 109.3292 105.4871 109.579 112.2379 108.6368 110.6138 107.7922 107.846 113.7543 113.5297 105.3106 111.3475 107.0017 105.0924 116.3991 107.5908 106.9415 109.6346 108.5401 107.3684 113.8234 110.8527 108.431 109.7673 108.4747 105.0844 114.7375 108.1016 107.962 109.354 109.9135 106.433 123.6128 122.9966 113.3863 109.0835 113.3064 108.1932 110.506 107.9304 107.6511 112.0715 109.8624 108.3407 110.3891 108.1123 107.9384 124.0308 121.4968 114.4573 111.183 110.6774 111.3754 107.7504 108.0433 107.6549 112.189 110.7786 110.5727 107.4833 107.9116 107.7291 110.7665 111.4534 111.0093 107.7262 107.7022 108.0273 111.0316 110.2889 112.1557 108.1838 108.0656 106.941 110.5161 110.7383 112.4466 107.864 107.7138 107.3776 110.6166 111.1768 111.4978 107.7362 107.7155 107.9381 121.8019 113.5457 124.63 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D148 D149 D150 D151 D152 D153 60 60 18 18 18 37 37 37 8 8 37 37 15 15 15 39 39 39 11 11 39 39 58 58 58 59 59 59 5 5 5 15 15 15 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 9 9 9 20 20 20 29 29 29 9 9 9 19 19 19 29 29 29 6 6 6 25 25 25 30 30 30 6 6 12 12 30 30 11 11 11 31 31 31 32 32 32 7 7 7 18 18 18 33 33 33 7 7 14 14 33 33 13 13 13 34 34 34 35 35 35 12 12 12 22 22 22 36 36 36 12 12 12 21 21 21 36 36 36 14 14 14 24 24 24 38 38 38 14 14 14 23 23 23 38 38 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 25 25 8 8 8 8 8 8 18 18 18 18 11 11 11 11 11 11 15 15 15 15 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 25 25 25 25 25 25 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 4 11 9 15 26 9 15 26 2 13 2 13 12 25 30 12 25 30 1 8 1 8 14 18 33 14 18 33 10 27 28 10 27 28 10 27 28 1 6 1 6 1 6 19 20 29 19 20 29 19 20 29 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 31 32 16 31 32 16 31 32 3 4 3 4 3 4 21 22 36 21 22 36 21 22 36 17 34 35 17 34 35 17 34 35 2 5 2 5 2 5 23 24 38 23 24 38 23 24 38 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 -0.3807 177.9725 157.2076 -79.1612 36.5851 -21.6284 102.0028 -142.2509 3.9444 -177.4559 -177.1253 1.4744 112.0648 -119.2223 -4.7883 -66.9605 61.7523 176.1864 -0.5623 178.6991 178.495 -2.2436 -21.3118 103.0075 -142.1274 108.4536 -127.2271 -12.362 -60.5051 63.4787 177.2457 175.73 -60.2862 53.4807 57.6693 -178.3468 -64.5799 -113.2424 67.491 10.3841 -168.8824 130.9521 -48.3144 175.9848 -60.7084 58.4547 52.8111 176.1179 -64.719 -62.6496 60.6571 179.8202 -177.9236 62.3581 -57.3665 57.8169 -61.9014 178.3741 -59.8662 -179.5845 60.6909 62.6332 -177.2485 -57.8881 -174.6428 -54.5244 64.836 -56.9926 63.1258 -177.5139 49.8703 173.3003 -71.6161 -79.9451 43.4849 158.5685 165.7347 -70.8353 44.2483 7.1012 -174.5996 137.0343 -44.6666 -107.4629 70.8362 -175.5974 60.8537 -58.429 62.0368 -61.5122 179.2052 -54.9601 -178.509 62.2083 -66.8827 55.427 170.1886 168.2159 -69.4745 45.2871 53.9084 176.2181 -69.0203 -176.362 4.999 -49.7646 131.5964 66.6975 -111.9415 -66.0408 170.8522 53.1576 172.3299 49.2229 -68.4717 55.8328 -67.2741 175.0312 -63.773 56.1528 176.6241 61.4226 -178.6517 -58.1803 178.8922 -61.182 59.2894 56.0364 175.9439 -64.9804 -66.7288 53.1787 172.2544 175.6298 -64.4627 54.6129 -59.3173 -178.7836 61.0866 63.4921 -55.9742 -176.1041 -178.6499 61.8838 -58.246 61.3581 -178.9856 -58.4829 -62.7327 56.9236 177.4263 179.3025 -61.0412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:23,24,19,20,21,22,14,9,12,17,10,16,13,8,11,18,15,25,7,5,6,2,1,3,4/E:(1,2)(3,4)(5,6)/CRV:16.3,17.3,18.3,22.1,23.1,25.1/rA:60O1O1OO1NNNCCCCCCCC3CCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s6;s11;s7;s13;s1s6s8;s12;s14;s2s5s13;s10;s10;s16;s16;s17;s17;s3s4s11;s8;s9;s9;s10;s11;s12;s12;s13;s14;s14;s16;s5;s17;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1813895 0.1691703 0.0984356 -14.00643 -13.99553 -10.03094 -10.00186 -9.98919 -9.94973 -9.94775 -9.94520 -9.90904 -9.90240 -9.89552 -9.89528 -9.89355 -9.89241 -9.88459 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 60 H 1S 2S 1 5.8532 0.1490 -1.3957 6.0191 -156.6134 -150.8270 -155.1821 0.3102 11.5253 5.8800 -2.4059 3.3805 -0.9746 0.3102 11.5253 5.8800 157.1084 17.2921 29.8365 13.2788 -8.6681 -21.6773 -19.6152 23.0753 4.5286 -5.8530 -7309.3690 -7150.5789 -1010.1669 65.8027 148.6654 -111.4666 88.4163 70.5235 68.2878 -2402.5816 -1204.6975 -1398.1581 86.0331 -10.2557 -86.1862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:23,24,19,20,21,22,14,9,12,17,10,16,13,8,11,18,15,25,7,5,6,2,1,3,4/E:(1,2)(3,4)(5,6)/CRV:16.3,17.3,18.3,22.1,23.1,25.1/rA:60O1O1OO1NNNCCCCCCCC3CCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s6;s11;s7;s13;s1s6s8;s12;s14;s2s5s13;s10;s10;s16;s16;s17;s17;s3s4s11;s8;s9;s9;s10;s11;s12;s12;s13;s14;s14;s16;s5;s17;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1940968 0.1470495 0.0955403 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= 307 307 307 307 307 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 24310 NPrTT= 120925 LenC2= 20436 LenP2D= 60477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.67D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 306 306 306 306 306 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1169.83760522382 -1169.79469721804 0.042908005780 -1170.31949618527 -0.524798967233 -1170.26360859940 0.055887585869 -1170.53909248451 -0.275483885107 -1170.58518510098 -0.046092616468 -1170.58743159571 -0.002246494726 -1170.58825873335 -0.000827137648 -1170.58828278455 -0.000024051192 -1170.58829507006 -0.000012285514 -1170.58830300677 -0.000007936713 -1170.58830161501 0.000001391765 -1170.58831089572 -0.000009280709 -1170.58831101310 -0.000000117385 -1170.58831101818 -0.000000005080 -1170.58831101862 -0.000000000442 -1170.58831101863 -0.000000000005 -1170.58831101864 -0.000000000009 -1170.58831102 18 1.165690761401e+03 -7.617081618817e+03 2.837765025487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329710 IEndB= 329710 NGot= 939524096 MDV= 939313747 LenX= 939313747 LenY= 939210906 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. 2.30282442e+00 5.86224956e-02 -5.49121842e-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 60 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031735498 -0.025590311 0.058486957 -0.032647781 0.027991356 -0.052861872 0.015052993 -0.015061426 -0.023886737 -0.059010428 0.029693155 0.020039989 0.003320164 -0.002927192 -0.006750958 -0.000959530 0.006325549 0.003254060 -0.004875735 0.004999309 0.007450285 -0.005639948 0.002617796 -0.004386962 -0.000746045 -0.001995879 0.002532489 0.003045474 0.000846070 0.003315522 -0.008910770 -0.012941607 0.005126357 0.002744286 0.005913099 0.012201977 -0.004390859 -0.003275043 0.001782486 -0.004801950 0.007070854 -0.002850668 0.023555316 0.029072959 -0.060116879 0.005934946 -0.003884869 0.001831905 0.002343662 -0.002423027 -0.002488260 0.021949118 -0.030397162 0.052136487 0.003520529 -0.001683212 -0.000172028 0.002447756 0.001422301 -0.003272836 0.002379106 -0.000186733 -0.001012106 0.001594771 -0.002204501 -0.008148825 0.000938814 0.000868459 0.002968659 0.003936927 0.001197879 0.000829954 0.037672814 -0.022023566 -0.004093764 0.001843048 0.003580920 0.013837099 0.001411558 0.002374466 -0.000985758 0.002915933 0.001433358 -0.002260294 -0.004251517 -0.001951041 0.000227880 0.010037041 0.005811922 -0.015029651 0.000166949 -0.000786074 -0.001681675 0.000540889 -0.001420858 -0.001929116 0.003335805 -0.007873289 -0.008856624 0.001944473 -0.003799179 0.000873593 0.003031804 -0.000570119 0.003697297 -0.005980101 0.006439086 0.002723797 0.006473668 0.004117833 -0.000572977 -0.001662662 0.001606295 -0.001653229 0.000970158 -0.009250630 0.005346802 0.004576579 -0.004136799 -0.003562600 -0.007079988 -0.001934683 -0.000265138 0.002165581 0.001465306 0.006849443 -0.000189044 0.004781584 -0.004218320 0.004939093 -0.003567455 -0.003122688 -0.006610303 -0.003216080 0.001799529 -0.006236952 0.004079677 0.001582256 0.003294774 -0.002579234 0.007061696 0.004567014 0.002964291 -0.004583104 -0.006340935 0.003967723 0.003007812 0.004940293 0.004002712 -0.002611562 -0.000885166 -0.001577548 -0.002498764 -0.004647740 0.002586588 -0.004815478 0.004910867 0.003569433 0.002840155 -0.002696803 -0.001772926 0.006278552 -0.006026165 0.002692481 -0.002708302 0.004846836 0.004454488 0.002614191 0.003081455 -0.005233678 -0.004313511 0.000508967 -0.007778032 -0.010150510 0.006203671 0.002090665 0.010335097 -0.000817213 0.002004537 0.004828869 0.060116879 0.012911799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1170.61356921843 -1170.61420817831 -0.000638959875 -1170.61420576905 0.000002409254 -1170.61421163463 -0.000005865572 -1170.61456828591 -0.000356651282 -1170.61457965150 -0.000011365590 -1170.61457411990 0.000005531602 -1170.61458035508 -0.000006235181 -1170.61458058917 -0.000000234093 -1170.61458059148 -0.000000002309 -1170.61458059183 -0.000000000355 -1170.61458059194 -0.000000000108 -1170.61458059 12 1.164752197055e+03 -7.552316828949e+03 2.806019908813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329710 IEndB= 329710 NGot= 939524096 MDV= 939313747 LenX= 939313747 LenY= 939210906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|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|60 H 1S|2S 1.13241 0.85928 0.96844 0.83406 1.13894 1.21889 1.06332 0.34654 0.40655 0.26027 1.13238 0.85930 0.96037 0.85774 1.18514 1.18285 1.06103 0.35631 0.39921 0.28830 1.13230 0.85943 0.94906 0.87776 1.20052 1.25614 1.01214 0.42178 0.49358 0.22004 1.13245 0.85921 0.97357 0.83031 1.07709 1.03977 1.29638 0.21315 0.34122 0.43489 1.15918 0.83105 0.82409 0.73839 1.00795 1.03549 1.06007 0.22106 0.22604 0.28143 1.15917 0.83108 0.82169 0.74346 1.04228 1.00923 1.05962 0.27145 0.19406 0.25897 1.15939 0.83101 0.84318 0.78034 0.98777 1.04397 1.02970 0.27124 0.34922 0.26429 1.17432 0.81399 0.72448 0.64062 0.78835 0.87829 0.93582 0.00891 0.06205 0.16438 1.17427 0.81414 0.72078 0.66251 0.91167 0.84993 0.90733 0.19785 0.08452 0.17831 1.17432 0.81416 0.72347 0.53921 0.88964 0.86860 0.85581 0.12347 0.01388 -0.00388 1.17430 0.81409 0.72674 0.62888 0.82540 0.88038 0.90851 0.03536 0.03380 0.14097 1.17431 0.81414 0.72496 0.63697 0.90691 0.85507 0.89659 0.17097 0.06232 0.17757 1.17435 0.81399 0.72537 0.62061 0.82881 0.84903 0.91614 0.07179 0.10064 0.20212 1.17429 0.81415 0.72330 0.62635 0.90373 0.88734 0.87445 0.15424 0.16295 0.10714 1.17450 0.81398 0.78815 0.24502 0.84544 0.83539 0.82234 0.09436 0.10047 0.07482 1.17431 0.81414 0.72279 0.54548 0.88414 0.87881 0.85620 0.08910 0.05821 0.01536 1.17433 0.81417 0.72424 0.53259 0.87733 0.86788 0.86740 0.07913 0.02266 0.02551 1.17450 0.81399 0.79005 0.24291 0.87755 0.82235 0.80085 0.06605 0.07907 0.07947 1.17423 0.81428 0.72636 0.69165 0.92315 0.88343 0.91207 0.23346 0.16071 0.21487 1.17423 0.81430 0.72665 0.68448 0.91839 0.92240 0.87978 0.22344 0.23402 0.14674 1.17424 0.81426 0.72625 0.69426 0.91490 0.89080 0.91154 0.21948 0.17361 0.21632 1.17420 0.81428 0.72384 0.69883 0.91358 0.92518 0.89077 0.19741 0.23373 0.16771 1.17423 0.81430 0.72644 0.68658 0.91496 0.89969 0.90569 0.20329 0.19100 0.19893 1.17424 0.81428 0.72636 0.69135 0.91415 0.91062 0.89357 0.21680 0.21493 0.17568 1.17462 0.81379 0.81212 0.22360 0.88779 0.73654 0.82832 0.12221 0.16210 0.10206 0.50298 0.23929 0.51098 0.26207 0.50798 0.26176 0.51354 0.28880 0.48978 0.22045 0.50937 0.25933 0.51257 0.27318 0.50568 0.25101 0.51375 0.27671 0.50468 0.26114 0.51025 0.25010 0.48424 0.17653 0.51542 0.31963 0.47456 0.15945 0.51542 0.26804 0.51411 0.27075 0.51593 0.26520 0.51735 0.26218 0.51505 0.26745 0.51398 0.27120 0.51436 0.27121 0.51646 0.27197 0.51533 0.27118 0.51447 0.26894 0.51505 0.26818 0.51533 0.23669 0.51338 0.26735 0.51465 0.26528 0.51816 0.27211 0.51369 0.26960 0.51529 0.26720 0.51598 0.26644 0.50737 0.23188 0.50892 0.21428 0.47025 0.14974 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 60 O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.228704 -0.282629 -0.422746 -0.198053 -0.384768 -0.391006 -0.560118 -0.191207 -0.501308 0.001339 -0.168419 -0.419793 -0.302850 -0.427937 0.205533 -0.038542 0.014749 0.253204 -0.734215 -0.724425 -0.735665 -0.739538 -0.715127 -0.731972 0.136826 0.257732 0.226945 0.230263 0.197661 0.289771 0.231308 0.214253 0.243304 0.209543 0.234175 0.239655 0.339231 0.164956 0.365989 0.216538 0.215134 0.218866 0.220473 0.217497 0.214814 0.214429 0.211572 0.213491 0.216589 0.216770 0.247979 0.219270 0.220078 0.209730 0.216711 0.217512 0.217576 0.260749 0.276796 0.380009 0.00000 -14.01079 -14.00687 -10.03380 -9.99854 -9.99052 -9.95355 -9.94962 -9.94712 -9.91312 -9.90499 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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 60 O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270046 -0.328714 -0.406132 -0.234739 -0.367504 -0.383307 -0.645433 -0.211505 -0.473043 -0.003681 -0.157677 -0.400098 -0.240302 -0.445154 0.211385 -0.038411 -0.003774 0.224489 -0.714627 -0.723146 -0.720193 -0.708160 -0.711415 -0.710389 0.139939 0.279605 0.227139 0.227293 0.189871 0.291151 0.232797 0.208403 0.245701 0.199253 0.253645 0.222270 0.362462 0.188064 0.370124 0.211998 0.210996 0.214756 0.226977 0.211238 0.211039 0.212294 0.209021 0.213115 0.217909 0.210795 0.227548 0.217364 0.215909 0.209001 0.213316 0.215044 0.212181 0.287695 0.296884 0.378775 0.00000 2.71593690e+00 5.15630669e-02 6.86486823e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9032 0.1311 0.1745 6.9067 -156.8503 -154.8769 -152.6561 -0.4949 13.1746 6.7088 -2.0559 -0.0824 2.1383 -0.4949 13.1746 6.7088 173.0367 16.7938 52.0643 37.4239 -13.8325 1.8414 -8.9232 18.5750 8.7052 -17.5541 -8486.4375 -6551.1737 -1119.6681 383.1110 337.3393 158.4120 -2.2869 309.9291 -32.9880 -2508.7523 -1387.9284 -1317.3767 64.4064 59.2472 22.5807 0 -1170.6145806 9.868E-9 7.921E-6 -1.528477,-0.0612925,1.5897695,-0.367917,9.7949867,4.9878333 C01 [X(C18H35N3O4)] 2.7159369 0.0515631 0.0686487 @ 0.000009411 0.000019522 -0.000013958 0.000009077 -0.000014658 0.000001462 -0.000004618 0.000014734 0.000002256 0.000021215 -0.000005406 -0.000008958 -0.000008293 -0.000015832 -0.000022340 0.000006407 0.000002668 0.000001112 0.000007130 0.000005286 0.000018815 0.000014966 0.000004254 0.000003635 0.000010065 -0.000009465 -0.000001058 0.000002647 0.000011894 -0.000007678 0.000011979 -0.000020703 -0.000006512 0.000005120 0.000008299 -0.000000028 0.000007752 -0.000013687 -0.000015548 0.000004244 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0.000005591 -0.000002694 -0.000001254 0.000000201 0.000000344 -0.000000728 0.000004281 -0.000002844 0.000003860 0.000001730 -0.000000358 0.000003124 0.000006115 -0.000001887 -0.000002330 -0.000003783 -0.000002941 -0.000004126 -0.000003613 0.000002632 -0.000002046 -0.000005443 -0.000005783 -0.000000741 -0.000003914 0.000003613 -0.000003445 -0.000005615 -0.000005213 -0.000000189 0.000001178 -0.000001976 -0.000001441 -0.000000717 0.000002346 0.000006380 -0.000004811 0.000000954 0.000007542 -0.000005614 0.000001257 0.000003402 0.000000336 0.000002096 0.000006197 -0.000001071 0.000003318 0.000006440 0.000001279 0.000005703 0.000009792 -0.000005775 0.000003232 0.000003879 0.000001765 0.000005213 0.000000477 0.000005437 -0.000003819 -0.000011525 322.2102999999998 AuxInfo=1/0/N:23,24,19,20,21,22,14,9,12,17,10,16,13,8,11,18,15,25,7,5,6,2,1,3,4/E:(1,2)(3,4)(5,6)/CRV:16.3,17.3,18.3,22.1,23.1,25.1/rA:60O1O1OO1NNNCCCCCCCC3CCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s6;s11;s7;s13;s1s6s8;s12;s14;s2s5s13;s10;s10;s16;s16;s17;s17;s3s4s11;s8;s9;s9;s10;s11;s12;s12;s13;s14;s14;s16;s5;s17;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000259327 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C18H35N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2102999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,14,9,12,17,10,16,13,8,11,18,15,25,7,5,6,2,1,3,4/E:(1,2)(3,4)(5,6)/CRV:16.3,17.3,18.3,22.1,23.1,25.1/rA:60O1O1OO1NNNCCCCCCCC3CCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s6;s11;s7;s13;s1s6s8;s12;s14;s2s5s13;s10;s10;s16;s16;s17;s17;s3s4s11;s8;s9;s9;s10;s11;s12;s12;s13;s14;s14;s16;s5;s17;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-451.inp" -scrdir="/scratch/" chk=000259327-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 000259327 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000518 0.000113 0.074294 0.022264 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.024555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2410.9301538999 320 740 320 98 98 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 60 60 60 1.00e+00 60 T C18H35N3O4 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 0 322.2102999999998 AuxInfo=1/0/N:23,24,19,20,21,22,14,9,12,17,10,16,13,8,11,18,15,25,7,5,6,2,1,3,4/E:(1,2)(3,4)(5,6)/CRV:16.3,17.3,18.3,22.1,23.1,25.1/rA:60O1O1OO1NNNCCCCCCCC3CCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s6;s11;s7;s13;s1s6s8;s12;s14;s2s5s13;s10;s10;s16;s16;s17;s17;s3s4s11;s8;s9;s9;s10;s11;s12;s12;s13;s14;s14;s16;s5;s17;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1940968 0.1470495 0.0955403 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= 24310 NPrTT= 120925 LenC2= 20436 LenP2D= 60477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.67D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 306 306 306 306 306 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1169.87524307079 -1169.71472547371 0.160517597081 -1170.28246087042 -0.567735396710 -1170.28087758381 0.001583286606 -1170.51312905901 -0.232251475200 -1170.61062250918 -0.097493450167 -1170.61289590442 -0.002273395238 -1170.61416459259 -0.001268688167 -1170.61419916980 -0.000034577217 -1170.61447207124 -0.000272901434 -1170.61447284442 -0.000000773181 -1170.61446857254 0.000004271877 -1170.61448574048 -0.000017167941 -1170.61448592456 -0.000000184073 -1170.61448592773 -0.000000003176 -1170.61448592813 -0.000000000404 -1170.61448592813 0.000000000005 -1170.61448593 17 1.164752494793e+03 -7.552317222638e+03 2.806020088017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330250 IEndB= 330250 NGot= 939524096 MDV= 939313207 LenX= 939313207 LenY= 939210366 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523172 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 980000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 2.59D+02 5.21D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.02D+02 3.09D+00. 180 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 1.40D-01 2.69D-02. 180 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 6.75D-05 4.54D-04. 92 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 4.82D-09 5.99D-06. 6 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 4.57D-13 7.09D-08. 1 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 4.95D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 822 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.449 2.314 250.943 -1.706 -5.823 196.822 373.019 12.131 382.715 -3.119 -37.681 359.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10072.500S 2018-02-21T07:12:45.000+01:00 -18.80912 -18.76239 -18.73845 -18.72684 -14.02648 -14.01080 -14.00686 -10.03380 -9.99854 -9.99052 -9.95354 -9.94963 -9.94713 -9.91311 -9.90499 -9.90234 -9.89666 -9.89328 -9.89305 -9.89017 -9.88892 -9.88161 -9.88157 -9.87760 -9.87213 -1.01499 -0.94972 -0.93711 -0.93324 -0.85365 -0.83872 -0.82585 -0.73626 -0.73573 -0.72860 -0.69501 -0.67547 -0.66182 -0.62099 -0.61313 -0.60902 -0.60317 -0.59763 -0.58083 -0.54509 -0.53229 -0.51975 -0.51057 -0.50495 -0.49317 -0.48016 -0.47656 -0.45496 -0.44065 -0.43667 -0.42036 -0.41582 -0.41382 -0.41310 -0.40595 -0.40051 -0.39118 -0.38439 -0.37874 -0.37067 -0.36811 -0.36399 -0.35638 -0.35487 -0.34747 -0.34391 -0.34145 -0.33858 -0.33513 -0.33468 -0.33197 -0.32877 -0.32643 -0.32195 -0.31716 -0.31343 -0.31078 -0.29355 -0.28995 -0.28686 -0.28511 -0.28220 -0.28044 -0.27986 -0.27629 -0.27408 -0.26777 -0.23874 -0.23695 -0.23167 -0.20347 -0.19845 -0.19330 -0.04747 -0.03208 -0.01713 0.03649 0.03810 0.06842 0.07355 0.08363 0.08486 0.09139 0.09793 0.10128 0.10543 0.10873 0.11245 0.11530 0.12013 0.12294 0.12375 0.12881 0.12980 0.13279 0.13539 0.13800 0.14193 0.14554 0.14739 0.15277 0.15642 0.16026 0.16113 0.16262 0.16457 0.17064 0.17422 0.17968 0.18000 0.18474 0.18767 0.18844 0.19108 0.19366 0.20043 0.20297 0.20395 0.20826 0.21260 0.21509 0.21820 0.22378 0.22765 0.23463 0.23618 0.23988 0.24433 0.24751 0.25392 0.26204 0.26362 0.26824 0.27543 0.28087 0.28486 0.28964 0.29105 0.30000 0.30156 0.30679 0.31179 0.31832 0.32107 0.32521 0.32994 0.33806 0.33941 0.34323 0.34432 0.35054 0.35523 0.36081 0.36383 0.37167 0.37841 0.38239 0.38802 0.39302 0.40002 0.40428 0.41013 0.42346 0.43420 0.43958 0.44425 0.45084 0.45576 0.45926 0.46346 0.46582 0.47445 0.47685 0.48821 0.48984 0.49414 0.49767 0.50396 0.50897 0.51912 0.52515 0.53177 0.54113 0.54460 0.56053 0.56672 0.59271 0.60194 0.61041 0.62705 0.63218 0.63444 0.66156 0.67854 0.69068 0.70107 0.72332 0.72936 0.75635 0.76242 0.78117 0.79571 0.80439 0.81697 0.83309 0.83632 0.84885 0.85498 0.87328 0.88541 0.88762 0.89328 0.90208 0.90993 0.92740 0.94042 0.95131 0.95374 0.96214 0.96323 0.97482 0.98523 0.99503 1.00280 1.01581 1.01813 1.03038 1.04063 1.04386 1.04957 1.06170 1.06469 1.06762 1.07043 1.07688 1.08027 1.10665 1.10883 1.11631 1.12614 1.13061 1.13746 1.14975 1.15516 1.16641 1.17048 1.18425 1.19951 1.21037 1.21979 1.24042 1.24711 1.26150 1.26606 1.28158 1.28433 1.30481 1.33008 1.34618 1.36525 1.40432 1.43750 1.46906 1.49045 1.52108 1.55285 1.67334 1.70532 1.74211 1.78997 22.40880 22.42365 22.46802 22.51991 22.53023 22.53655 22.60604 22.61382 22.61941 22.63090 22.64023 22.64837 22.65594 22.66720 22.66947 22.67305 22.69197 22.69368 31.45197 31.51980 31.55122 41.47391 41.55031 41.56978 41.59122 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 60 O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270112 -0.328713 -0.406127 -0.234728 -0.367211 -0.383247 -0.645355 -0.211870 -0.473079 -0.003348 -0.157987 -0.400610 -0.240430 -0.444997 0.211560 -0.038048 -0.003519 0.224268 -0.714799 -0.723137 -0.720081 -0.708169 -0.711710 -0.710354 0.140042 0.279696 0.227164 0.227336 0.189796 0.291216 0.232928 0.208535 0.245741 0.199177 0.253571 0.222207 0.362438 0.187993 0.370108 0.212032 0.211015 0.214768 0.226991 0.211210 0.211025 0.212253 0.208991 0.213089 0.217893 0.210784 0.227560 0.217409 0.215979 0.209037 0.213308 0.215031 0.212153 0.287680 0.296874 0.378776 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 O O O O N N N C C C C C C C C C C C C C C C C C C -0.270112 -0.328713 -0.027352 -0.234728 -0.004773 -0.013139 -0.060802 0.067826 -0.018580 0.186447 0.133230 0.040853 0.005311 0.007750 0.211560 0.184159 0.184473 0.224268 -0.076984 -0.073910 -0.085748 -0.051932 -0.069285 -0.069862 0.140042 0.00000 2.66261806e+00 -5.18507841e-01 -1.55591527e-01 2.44449056e+02 2.31351020e+00 2.50943247e+02 -1.70629337e+00 -5.82319814e+00 1.96822450e+02 -11.2027 -9.2911 -5.3716 -2.7421 -0.0005 -0.0001 0.0003 10.0349 11.5395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.9776 8.5914 10.3413 30.4925 34.7883 38.1383 44.4017 51.6413 59.9677 62.1243 71.8572 77.9688 88.3512 92.1882 118.3725 137.2734 166.9004 186.0366 191.0562 206.7588 211.9965 214.5306 217.0840 229.6635 238.2843 243.8413 247.8198 254.8974 269.7038 286.4970 300.0158 310.8152 333.0443 342.2425 366.1903 387.8991 393.0689 397.8551 411.6106 415.9204 416.5626 446.7706 476.0996 488.8378 521.9818 556.2489 561.8479 605.1995 641.4665 656.7276 682.3852 710.0675 728.6251 750.7174 774.6382 805.3711 807.6643 817.7969 828.0962 838.1021 840.1053 842.5843 890.9193 905.1466 912.9024 915.2733 922.3227 932.0110 942.2408 946.2329 956.5617 958.6609 960.8189 963.7049 986.8950 995.7300 1023.7885 1056.0693 1061.7591 1095.6512 1110.5294 1120.4242 1127.7064 1140.3907 1144.6046 1155.6894 1165.0903 1173.1561 1178.5870 1180.7318 1185.4835 1202.1346 1221.5939 1232.9588 1245.7072 1254.8094 1257.4648 1268.0538 1276.1339 1291.9155 1299.1478 1311.0376 1313.3807 1320.9319 1329.7629 1332.3039 1335.4688 1338.1460 1343.7548 1346.1065 1353.5380 1356.1574 1378.7594 1378.8452 1380.2856 1396.4507 1397.4955 1399.8784 1452.5381 1452.8691 1457.2050 1468.2039 1468.8000 1468.9566 1470.4540 1471.8977 1472.5631 1479.8757 1481.9289 1482.6930 1483.4728 1489.7404 1490.3980 1491.4588 1525.2040 1579.4226 1624.0784 1640.1883 1649.8168 2944.2146 2957.0272 2959.3796 2966.3264 2968.2294 2968.4483 2971.1538 2971.4491 2973.7023 2974.7040 2975.2497 2988.6476 2991.7928 2997.3062 3002.0461 3045.5230 3050.5420 3052.7893 3060.6649 3061.5957 3062.2076 3065.1952 3066.8983 3067.2180 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1.9429 1.0643 1.0751 1.0596 1.0553 1.0477 1.0500 1.8273 8.9435 4.6097 1.1051 8.8612 1.0828 1.0825 1.0647 1.0353 1.0356 1.0356 1.0693 1.0442 1.0365 1.0715 1.0468 1.0728 1.0617 1.0715 1.0823 1.0965 1.1025 1.1002 1.0995 1.0997 1.0998 1.0999 1.0996 1.0996 1.0986 1.0983 1.0986 1.0988 1.0989 1.0996 1.0839 1.0767 1.0466 1.0638 1.0971 0.0002 0.0002 0.0002 0.0019 0.0020 0.0035 0.0060 0.0070 0.0086 0.0088 0.0118 0.0135 0.0232 0.0173 0.0231 0.0401 0.0558 0.0476 0.0514 0.0297 0.0528 0.0294 0.0327 0.0574 0.0453 0.0613 0.0579 0.0467 0.1747 0.2151 0.2855 0.1698 0.1584 0.2018 0.1892 0.2202 0.2135 0.2395 0.2705 0.2122 0.2384 0.2614 0.4975 0.4801 0.8368 0.7040 0.6812 0.6479 0.3899 0.7667 0.5569 1.1704 1.1150 1.1133 1.2402 0.4922 0.9463 0.5076 0.8272 0.7187 0.9040 0.7621 1.0664 0.8336 0.5927 0.6979 0.6276 1.1838 1.0192 1.0218 0.8627 0.8457 0.9128 0.9788 1.1851 1.2254 1.3107 0.9199 1.3127 1.8255 2.0975 1.9631 1.8743 1.6955 1.8826 1.8563 1.8449 1.4275 1.4679 1.5937 1.5499 1.4549 1.5905 1.1981 1.2127 1.1825 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