Gaussian 09 GINC-KIMIK2069 CBGUSER 000250371 EM64L-G09RevD.01 10-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 380.2743999999997 0 1 AuxInfo=1/0/N:29,30,27,28,25,26,23,24,9,10,11,12,17,18,21,22,19,20,15,16,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2,26.2,29.1,30.1/rA:48O1O1NNN2N2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s1s3;s2s4;s5s13;s6s14;s7s15;s8s16;s5;s6;s7s19;s8s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13980.inp" -scrdir="/scratch/" chk=000250371.chk nprocshared=4 mem=3GB #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 000250371 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 16 17 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 13 14 9 10 13 11 12 14 15 19 16 20 17 21 18 22 11 31 32 12 33 34 35 36 37 38 15 16 17 18 39 40 21 23 22 24 25 26 27 41 28 42 29 43 30 44 29 45 30 46 47 48 1.2221 1.2221 1.4897 1.4808 1.389 1.4897 1.4808 1.389 1.3265 1.3915 1.3265 1.3915 1.3245 1.393 1.3245 1.393 1.5405 1.1134 1.1184 1.5478 1.1107 1.1158 1.1134 1.1184 1.1107 1.1158 1.5125 1.5125 1.4519 1.4519 1.0993 1.0993 1.4304 1.431 1.4304 1.431 1.4303 1.4302 1.3721 1.0917 1.3721 1.0917 1.3723 1.0922 1.3723 1.0922 1.4282 1.091 1.4282 1.091 1.0913 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 11 11 12 15 16 17 18 3 3 3 11 11 31 3 3 3 12 12 33 4 4 4 9 9 35 4 4 4 10 10 37 1 1 3 2 2 4 5 5 13 6 6 14 7 7 15 8 8 16 5 5 21 6 6 22 7 7 19 8 8 20 19 19 27 20 20 28 21 21 29 22 22 30 23 23 29 24 24 30 25 25 27 26 26 28 3 3 3 4 4 4 5 6 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 10 13 13 12 14 14 19 20 21 22 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 3 15 15 4 16 16 13 17 17 14 18 18 15 39 39 16 40 40 21 23 23 22 24 24 19 25 25 20 26 26 27 41 41 28 42 42 29 43 43 30 44 44 29 45 45 30 46 46 27 47 47 28 48 48 114.0789 119.1048 125.9385 114.0799 119.1049 125.9397 117.2432 117.2433 117.7047 117.7047 110.6638 108.4985 109.6709 110.8492 110.1235 106.9471 110.5044 111.6321 108.2623 109.7632 110.4265 106.1568 110.664 108.4989 109.671 110.8487 110.1233 106.9472 110.5036 111.6323 108.263 109.7624 110.4269 106.1571 120.784 119.8714 119.3445 120.7837 119.8705 119.3457 119.8883 122.2846 117.6841 119.8885 122.2845 117.6838 121.4142 118.6099 119.9715 121.4143 118.6103 119.971 120.6767 119.6675 119.6559 120.6766 119.6675 119.6559 120.6682 119.7987 119.5327 120.6682 119.7986 119.5328 119.3339 118.4644 122.2008 119.3339 118.4646 122.2006 119.3911 118.381 122.2274 119.3911 118.3812 122.2272 121.0205 120.5604 118.4189 121.0205 120.5603 118.419 121.0652 120.5258 118.4089 121.0652 120.5256 118.409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 19 19 15 15 20 20 16 16 21 21 17 17 22 22 18 18 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 1 1 3 3 2 2 4 4 5 5 13 13 6 6 14 14 5 5 23 23 5 5 21 21 6 6 24 24 6 6 22 22 7 7 19 19 8 8 20 20 19 19 41 41 20 20 42 42 21 21 43 43 22 22 44 44 23 23 45 45 24 24 46 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 19 19 16 16 20 20 17 17 21 21 18 18 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 11 31 32 11 31 32 12 33 34 12 33 34 1 15 1 15 9 35 36 9 35 36 10 37 38 10 37 38 2 16 2 16 13 17 21 23 14 18 22 24 15 39 19 25 16 40 20 26 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 5 17 5 17 6 18 6 18 7 39 7 39 8 40 8 40 7 25 7 25 27 41 27 41 8 26 8 26 28 42 28 42 29 43 29 43 30 44 30 44 29 45 29 45 30 46 30 46 27 47 27 47 28 48 28 48 25 47 25 47 26 48 26 48 54.4623 -67.3599 176.1515 -115.4484 122.7294 6.2408 -54.7507 -177.2076 66.2991 114.3521 -8.1049 -124.5982 -4.0301 176.0868 -172.6368 7.48 54.4604 -67.3616 176.1495 -115.4641 122.7139 6.225 -54.7483 -177.2038 66.302 114.3692 -8.0863 -124.5805 -4.0195 176.0962 -172.6418 7.4738 175.7342 0.1844 0.5005 -179.4764 175.7338 0.1847 0.5002 -179.4764 0.9274 -178.3072 -0.24 179.5446 0.9273 -178.307 -0.2399 179.5447 -52.1905 68.2401 -173.613 68.2398 -171.3296 -53.1827 -173.6129 -53.1823 64.9646 53.1204 176.6639 -66.6351 176.6647 -59.7918 56.9093 -66.6344 56.9091 173.6102 -120.976 54.7757 58.9082 -125.34 -120.987 54.7642 58.8984 -125.3504 -0.9506 178.2737 -176.5937 2.6306 -0.9508 178.2733 -176.5932 2.6309 -0.4993 179.7155 179.4776 -0.3076 -179.8083 0.5273 0.2145 -179.4498 -0.4993 179.7155 179.4773 -0.3078 -179.8084 0.5272 0.2147 -179.4497 -179.5895 0.1641 0.1975 179.9511 -179.5894 0.1643 0.1977 179.9513 -0.012 -179.847 179.6393 -0.1957 -0.0121 -179.847 179.6392 -0.1956 0.005 179.8423 -179.7388 0.0985 0.0049 179.8424 -179.7389 0.0986 -0.1005 -179.9411 179.738 -0.1027 -0.1005 -179.9413 179.7379 -0.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 288 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 17911 LenP2D= 54373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.49D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00491 0.00528 0.00601 0.00719 0.00965 0.01248 0.01416 0.01424 0.01512 0.01629 0.01638 0.01700 0.01701 0.01711 0.01725 0.01790 0.01799 0.01838 0.01922 0.01930 0.01939 0.01940 0.01947 0.01950 0.02084 0.02085 0.02088 0.02089 0.02163 0.02164 0.02254 0.02259 0.02306 0.02320 0.02534 0.02719 0.03667 0.04428 0.04513 0.04620 0.05320 0.05624 0.06003 0.06055 0.08103 0.08289 0.08967 0.08996 0.09065 0.09087 0.10083 0.12635 0.15476 0.15930 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16018 0.16107 0.17197 0.21553 0.22000 0.22006 0.22556 0.22736 0.23011 0.23339 0.23528 0.24491 0.24501 0.24820 0.24870 0.24926 0.24979 0.24999 0.25000 0.25018 0.25044 0.25587 0.26711 0.27711 0.28721 0.31069 0.31105 0.31723 0.31840 0.31980 0.31993 0.32065 0.32109 0.32224 0.32239 0.32523 0.32828 0.33760 0.33831 0.34070 0.34093 0.34564 0.34565 0.34614 0.34615 0.34667 0.34676 0.34692 0.34703 0.34753 0.35732 0.38026 0.38132 0.38919 0.38920 0.40584 0.40905 0.41016 0.41053 0.44254 0.45236 0.45730 0.46305 0.46706 0.47498 0.48602 0.48608 0.49906 0.51558 0.55019 0.58519 0.58803 0.59063 0.59484 0.85209 0.94452 RFO step: Lambda=-1.94598751D-07. 1 2 0.00077882 0.00000025 0.00000020 0.00000018 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 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 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-1.13973 3.07606 -2.09291 2.08712 0.01972 -0.95817 -3.09620 1.13619 2.08842 -0.04961 -2.10041 0.04973 -3.08401 -2.99280 0.15664 0.96501 -1.13822 3.07744 -2.08941 2.09056 0.02303 -0.96009 -3.09851 1.13390 2.08434 -0.05409 -2.10487 0.04623 -3.08893 -2.99402 0.15400 3.03543 -0.00936 0.01635 -3.12471 3.03746 -0.00893 0.01624 -3.12521 0.02142 -3.10840 -0.01392 3.12451 0.02132 -3.10870 -0.01350 3.12512 -0.93579 1.15918 -3.02093 1.15928 -3.02894 -0.92587 -3.02108 -0.92611 1.17697 0.92976 3.06057 -1.15772 3.06040 -1.09197 0.97292 -1.15822 0.97260 3.03749 -2.58284 0.46685 0.55126 -2.68223 -2.58738 0.46383 0.54807 -2.68391 -0.01027 3.11944 -3.06009 0.06962 -0.01062 3.11929 -3.06201 0.06790 -0.00499 3.13976 3.13606 -0.00237 -3.14015 0.00682 0.00197 -3.13425 -0.00532 3.13924 3.13613 -0.00249 -3.13956 0.00720 0.00217 -3.13426 -3.13734 0.00072 0.00114 3.13920 -3.13755 0.00064 0.00111 3.13930 -0.00037 -3.13992 3.13564 -0.00390 -0.00049 -3.14012 3.13573 -0.00389 0.00047 3.13950 -3.13743 0.00160 0.00057 3.13966 -3.13747 0.00162 -0.00088 -3.13993 3.13868 -0.00037 -0.00090 -3.14001 3.13873 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000020 0.003834 0.000779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.469788e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 16 17 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 13 14 9 10 13 11 12 14 15 19 16 20 17 21 18 22 11 31 32 12 33 34 35 36 37 38 15 16 17 18 39 40 21 23 22 24 25 26 27 41 28 42 29 43 30 44 29 45 30 46 47 48 1.2795 1.2795 1.4836 1.4791 1.3853 1.4837 1.479 1.3853 1.3504 1.3906 1.3504 1.3906 1.343 1.3943 1.343 1.3943 1.5422 1.1074 1.1014 1.5496 1.0978 1.1086 1.1074 1.1014 1.0978 1.1086 1.5143 1.5144 1.4469 1.447 1.0932 1.0932 1.4493 1.4287 1.4493 1.4288 1.427 1.427 1.3981 1.0945 1.3981 1.0945 1.3984 1.0943 1.3984 1.0943 1.4329 1.0953 1.4329 1.0953 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 11 11 12 15 16 17 18 3 3 3 11 11 31 3 3 3 12 12 33 4 4 4 9 9 35 4 4 4 10 10 37 1 1 3 2 2 4 5 5 13 6 6 14 7 7 15 8 8 16 5 5 21 6 6 22 7 7 19 8 8 20 19 19 27 20 20 28 21 21 29 22 22 30 23 23 29 24 24 30 25 25 27 26 26 28 3 3 3 4 4 4 5 6 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 10 13 13 12 14 14 19 20 21 22 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 3 15 15 4 16 16 13 17 17 14 18 18 15 39 39 16 40 40 21 23 23 22 24 24 19 25 25 20 26 26 27 41 41 28 42 42 29 43 43 30 44 44 29 45 45 30 46 46 27 47 47 28 48 48 113.5169 118.3988 127.8716 113.4824 118.4072 127.8886 117.0198 117.029 116.5783 116.5808 110.5637 108.8711 107.9401 109.6415 110.5611 109.22 110.5773 109.9489 108.7001 110.6691 109.3079 107.5627 110.5319 108.8734 107.9487 109.6592 110.5629 109.2213 110.5821 109.9444 108.68 110.6861 109.2989 107.5738 121.7972 117.0571 121.1443 121.7832 117.0545 121.1613 121.8071 121.6612 116.3179 121.8489 121.6506 116.2936 122.7689 118.1057 119.1214 122.772 118.1097 119.1144 120.9729 119.4688 119.5583 120.9708 119.4721 119.5572 120.985 119.4265 119.5884 120.9832 119.4266 119.5901 119.7495 118.2452 122.0045 119.7491 118.248 122.0022 119.797 118.01 122.1926 119.7966 118.01 122.1931 120.6668 119.9462 119.3869 120.6679 119.9456 119.3864 120.6398 119.9877 119.3723 120.639 119.9889 119.3719 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 19 19 15 15 20 20 16 16 21 21 17 17 22 22 18 18 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 1 1 3 3 2 2 4 4 5 5 13 13 6 6 14 14 5 5 23 23 5 5 21 21 6 6 24 24 6 6 22 22 7 7 19 19 8 8 20 20 19 19 41 41 20 20 42 42 21 21 43 43 22 22 44 44 23 23 45 45 24 24 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 19 19 16 16 20 20 17 17 21 21 18 18 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 11 31 32 11 31 32 12 33 34 12 33 34 1 15 1 15 9 35 36 9 35 36 10 37 38 10 37 38 2 16 2 16 13 17 21 23 14 18 22 24 15 39 19 25 16 40 20 26 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 5 17 5 17 6 18 6 18 7 39 7 39 8 40 8 40 7 25 7 25 27 41 27 41 8 26 8 26 28 42 28 42 29 43 29 43 30 44 30 44 29 45 29 45 30 46 30 46 27 47 27 47 28 48 28 48 25 47 25 47 26 48 26 55.1978 -65.3085 176.2447 -119.921 119.5726 1.1258 -54.894 -177.3977 65.1017 119.6651 -2.8386 -120.3392 2.8447 -176.7045 -171.483 8.9677 55.2879 -65.2222 176.3232 -119.7272 119.7627 1.3081 -55.0037 -177.529 64.9713 119.4388 -3.0865 -120.5863 2.6294 -176.9848 -171.5747 8.811 173.9302 -0.5599 0.9387 -179.0244 174.0418 -0.5373 0.9327 -179.0537 1.2009 -178.0673 -0.7936 179.0398 1.1937 -178.0786 -0.77 179.0755 -53.6195 66.4201 -173.0889 66.4258 -173.5346 -53.0435 -173.0974 -53.0578 67.4332 53.2689 175.3601 -66.3341 175.3509 -62.5579 55.7479 -66.3616 55.7296 174.0355 -147.965 26.8036 31.6048 -153.6265 -148.2353 26.6183 31.3965 -153.7499 -0.5506 178.7106 -175.3274 3.9337 -0.5675 178.6979 -175.4321 3.8333 -0.2778 179.8891 179.6853 -0.1479 -179.9135 0.3925 0.1229 -179.5711 -0.2956 179.8591 179.6908 -0.1545 -179.8799 0.4146 0.1336 -179.572 -179.7624 0.033 0.0734 179.8687 -179.7755 0.0271 0.0722 179.8748 -0.0242 -179.9082 179.6578 -0.2262 -0.0313 -179.9196 179.6628 -0.2255 0.0259 179.8796 -179.7606 0.0931 0.0308 179.8881 -179.7632 0.0941 -0.0518 -179.9064 179.8328 -0.0218 -0.0527 -179.9109 179.8363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2743999999997 AuxInfo=1/0/N:29,30,27,28,25,26,23,24,9,10,11,12,17,18,21,22,19,20,15,16,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2,26.2,29.1,30.1/rA:48O1O1NNN2N2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s1s3;s2s4;s5s13;s6s14;s7s15;s8s16;s5;s6;s7s19;s8s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.482261 0.000000 2.271650 4.760993 0.000000 4.760869 2.271647 2.867300 0.000000 3.382466 7.618669 3.081730 5.557150 0.000000 7.618430 3.382522 5.557121 3.081687 7.474211 0.000000 4.261025 9.110186 4.790304 6.871376 2.850823 8.614514 0.000000 9.110614 4.260951 6.871868 4.790368 8.615444 2.850824 10.400505 0.000000 2.751808 3.826254 1.489658 2.492382 4.513726 5.516978 6.116260 6.724501 0.000000 3.653930 4.518155 1.480755 2.488768 3.188528 4.499630 5.021070 5.743033 2.492315 0.000000 3.826118 2.751799 2.492376 1.489662 5.516967 4.513665 6.724125 6.116355 1.540525 2.931905 0.000000 4.518040 3.653945 2.488777 1.480759 4.499629 3.188405 5.742509 5.021265 2.931918 1.547817 2.492337 0.000000 1.222115 6.040211 1.388980 4.100336 2.459056 6.745467 3.766694 8.202584 2.482178 2.556593 3.520223 3.572962 0.000000 6.040195 1.222118 4.100459 1.388977 6.745687 2.459060 8.202114 3.766692 3.520350 3.573086 2.482181 2.556608 5.407244 0.000000 2.371212 7.142252 2.505227 5.019765 1.326494 7.219591 2.422156 8.710712 3.873809 3.006154 4.759643 4.084009 1.512540 6.331516 0.000000 7.142307 2.371205 5.019966 2.505240 7.219957 1.326494 8.710243 2.422157 4.759819 4.084237 3.873827 3.006200 6.331597 1.512540 7.002127 0.000000 3.003430 7.985602 3.625436 5.793809 2.434117 7.847309 1.324483 9.658797 4.866901 4.092322 5.495522 4.819404 2.536984 7.158182 1.451886 7.824023 0.000000 7.986018 3.003341 5.794296 3.625508 7.848167 2.434117 9.658798 1.324481 5.495906 4.819917 4.867006 4.092528 7.158636 2.536982 7.824462 1.451888 8.801575 0.000000 4.551475 8.832391 4.413165 6.707444 1.391452 8.304617 2.453372 9.464674 5.871584 4.329970 6.780058 5.500357 3.724074 7.881758 2.320685 8.203593 2.738966 8.828333 0.000000 8.832248 4.551511 6.707503 4.413147 8.304769 1.391454 9.463815 2.453374 6.780133 5.500456 5.871550 4.329910 7.881644 3.724079 8.203345 2.320688 8.827559 2.738968 9.001931 0.000000 4.909143 9.512924 5.120389 7.290792 2.452137 8.837974 1.392998 10.322024 6.558889 5.126099 7.305344 6.050540 4.237578 8.544415 2.728940 8.897097 2.325991 9.684472 1.430374 9.554739 0.000000 9.513093 4.909125 7.291090 5.120417 8.838572 2.452138 10.321626 1.393001 7.305582 6.050879 6.558924 5.126183 8.544624 4.237580 8.897248 2.728942 9.684115 2.325991 9.555233 1.430373 10.270450 0.000000 5.749818 9.605869 5.399943 7.584681 2.440315 8.914877 3.752139 9.722306 6.828065 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3.177529 3.514657 4.479372 4.739577 5.684046 5.491517 6.204813 6.770898 7.122191 7.311078 6.950810 7.783834 8.509235 8.691926 8.337946 9.061026 9.033445 9.465989 0.000000 2.248660 4.597328 2.102617 3.440753 4.820783 6.428490 6.170682 8.075079 1.101428 3.405354 2.187423 3.897408 2.487694 4.458730 4.000258 5.835715 4.849040 6.793223 6.157460 7.789751 6.737029 8.526004 7.203326 8.659698 8.161128 9.931970 8.517239 10.016567 8.940101 10.592094 1.800736 0.000000 3.973017 5.619373 2.121498 3.441531 2.231322 4.776631 4.673019 6.958093 3.420730 1.097804 3.908724 2.192588 2.705222 4.559574 2.627186 4.964861 3.920560 6.127574 3.345525 5.797891 4.433882 6.816772 3.918628 6.178017 5.659844 7.967518 5.240961 7.407342 5.985706 8.219300 3.762842 4.213338 0.000000 4.354436 4.493209 2.113765 2.790094 3.448292 4.354824 6.107511 5.939730 2.763759 1.108593 3.342672 2.183195 3.266044 3.599898 3.782808 4.093199 5.203656 5.000718 4.679786 5.410323 5.888384 6.120458 5.070377 6.162785 7.133162 7.354595 6.451904 7.362748 7.365281 7.892129 2.592449 3.754624 1.780063 0.000000 3.703348 3.537663 2.791405 2.119127 5.510907 4.827149 6.748448 6.897891 2.180382 3.345160 1.107423 2.767236 3.517954 3.178855 4.745049 4.482057 5.497948 5.685557 6.778156 6.210262 7.319245 7.126396 7.791218 6.957638 8.700992 8.513909 9.069460 8.344767 9.475184 9.039324 3.093162 2.481103 4.148766 4.035965 0.000000 4.598564 2.248785 3.441058 2.102770 6.429597 4.823255 8.079020 6.170402 2.187444 3.898082 1.101425 3.405101 4.459963 2.488128 5.837787 4.000946 6.796674 4.848302 7.791705 6.159821 8.529266 6.738189 8.661028 7.206706 9.935672 8.162469 10.018627 8.520435 10.595229 8.942406 2.480771 2.583460 4.935571 4.126387 1.800734 0.000000 5.619934 3.973513 3.441691 2.121376 4.782865 2.226334 6.960628 4.675620 3.908769 2.192804 3.420391 1.097806 4.560659 2.705498 4.967503 2.627603 6.128588 3.923892 5.805230 3.341677 6.822182 4.433592 6.188204 3.911764 7.974066 5.659109 7.417869 5.235310 8.228125 5.982672 4.149712 4.935325 2.557875 2.499514 3.761309 4.213395 0.000000 4.493645 4.354525 2.789696 2.113444 4.365805 3.453661 5.947218 6.112869 3.340946 2.183082 2.761755 1.108599 3.601911 3.267220 4.099484 3.786808 5.005392 5.208038 5.423339 4.685871 6.131775 5.894447 6.178462 5.076589 7.367486 7.139564 7.379274 6.458285 7.907427 7.371845 4.034967 4.124140 2.499227 3.094669 2.589324 3.752754 1.780194 0.000000 2.493828 8.454344 3.988883 6.392808 3.413579 8.619328 2.093350 11.055112 4.950049 4.896138 5.735253 5.697579 2.681837 7.773164 2.197370 8.723251 1.093247 10.012212 3.834023 9.819974 3.323886 10.978051 5.262196 10.077700 4.524432 12.207502 6.056568 11.385744 5.750350 12.386593 5.787485 4.638939 4.585676 5.740140 5.274426 6.639186 6.558890 5.227387 0.000000 8.451816 2.491001 6.390560 3.989250 8.617140 3.413468 11.055301 2.093377 5.731699 5.697621 4.948616 4.898660 7.771094 2.681239 8.721834 2.197333 10.011861 1.093234 9.818617 3.834000 10.977822 3.323907 10.075971 5.262185 12.207862 4.524462 11.384851 6.056563 12.386649 5.750374 5.268891 6.635242 6.560109 5.226550 5.787197 4.636642 4.590625 5.743579 10.259223 0.000000 6.135846 8.938287 5.156478 6.963147 2.642361 7.708766 4.642533 9.450734 6.512881 4.532755 7.393214 5.732131 5.040718 7.903908 3.984365 8.015268 4.807604 8.906075 2.172432 8.331118 3.469057 9.186651 1.094532 8.424616 3.952963 10.023832 2.185087 9.317837 3.465117 10.079975 6.563863 7.085831 3.625186 4.494331 7.676291 8.358375 5.722889 6.008889 5.877602 9.346150 0.000000 8.940032 6.138239 6.958758 5.156770 7.708509 2.642482 9.455375 4.642528 7.390863 5.722433 6.515995 4.529519 7.903272 5.041616 8.015652 3.984500 8.908830 4.807648 8.333331 2.172470 9.191283 3.469066 8.426830 1.094532 10.030531 3.952974 9.322521 2.185063 10.086716 3.465119 7.669954 8.358223 5.711218 5.992759 6.571579 7.090050 3.615422 4.500141 9.348951 5.877628 7.993870 0.000000 6.706500 11.898132 7.300592 9.625078 4.634973 10.916356 2.637643 13.334747 8.683514 7.439339 9.522344 8.412396 6.273501 10.919456 4.810121 11.382367 3.971309 12.612571 3.466074 11.743454 2.168042 12.936685 3.952677 11.581413 1.094304 13.862121 3.466149 12.598895 2.187182 13.704574 9.250656 8.725786 6.523332 8.037833 9.238492 10.566193 8.795109 8.030429 4.665391 13.082668 5.046779 10.774920 0.000000 11.894948 6.706781 9.619551 7.300923 10.910646 4.634941 13.333543 2.637638 9.517160 8.406388 8.683861 7.439975 10.915314 6.273718 11.378413 4.810246 12.610662 3.971311 11.738840 3.466082 12.934359 2.168042 11.575606 3.952686 13.860762 1.094303 12.594513 3.466146 13.702315 2.187181 9.229086 10.561791 8.789662 8.018739 9.254600 8.726429 6.524031 8.044152 13.081682 4.665423 10.766957 5.046790 14.781135 0.000000 8.054481 11.383440 7.465252 9.326997 4.595734 9.834968 5.327144 11.643170 8.884325 6.918132 9.745881 8.001113 7.093904 10.298637 5.761250 10.314879 6.059264 11.222988 3.440401 10.307494 3.932914 11.212279 2.164020 10.140983 3.442916 11.881928 1.095269 10.871348 2.189287 11.721656 9.020996 9.358470 5.914279 6.991163 9.894664 10.755570 7.929981 8.093239 7.136733 11.743585 2.524989 9.615711 4.364521 12.652653 0.000000 11.383337 8.056682 9.321168 7.465448 9.831459 4.595769 11.645238 5.327103 9.742095 7.990872 8.886870 6.915638 10.296054 7.094664 10.312758 5.761360 11.223484 6.059261 10.306040 3.440403 11.213686 3.932887 10.138850 2.164016 11.885308 3.442906 10.871666 1.095270 11.724595 2.189288 9.886245 10.753889 7.918078 8.075603 9.028469 9.362190 5.907406 6.997364 11.744671 7.136731 9.611014 2.524943 12.657709 4.364519 10.951481 0.000000 8.279268 12.659579 8.308284 10.438611 5.323446 11.244362 4.597805 13.400103 9.764932 8.072947 10.626070 9.103833 7.568316 11.588750 6.067892 11.784666 5.752036 12.869156 3.932949 11.844937 3.439686 12.921295 3.442657 11.586072 2.164772 13.665764 2.189096 12.406877 1.095232 13.425620 10.125356 10.025025 7.043427 8.423889 10.539035 11.682604 9.223236 8.923455 6.678824 13.400957 4.362574 10.881831 2.528969 14.528107 2.507526 12.395838 0.000000 12.657410 8.280686 10.432345 8.308546 11.238632 5.323462 13.399682 4.597801 10.621131 9.095124 9.766403 8.072025 11.584750 7.568859 11.780793 6.068039 12.867721 5.752057 11.840625 3.932970 12.919722 3.439685 11.580515 3.442669 13.665571 2.164779 12.403184 2.189098 13.424515 1.095231 10.529355 11.679161 9.214027 8.907643 10.131353 10.027334 7.040491 8.430512 13.400473 6.678867 10.873755 4.362558 14.529573 2.528989 12.391446 2.507517 14.131694 0.000000 0.2417932 0.0674352 0.0554118 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= 313 313 313 313 313 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 17659 LenP2D= 53597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.82D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 312 312 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1325.96353222968 -1325.22751520647 0.736017023215 -1325.95056112441 -0.723045917948 -1326.30919293377 -0.358631809358 -1326.34910461163 -0.039911677861 -1326.37116455438 -0.022059942744 -1326.37213609924 -0.000971544865 -1326.37224933484 -0.000113235600 -1326.37231112516 -0.000061790320 -1326.37231916447 -0.000008039313 -1326.37232474337 -0.000005578898 -1326.37235506017 -0.000030316797 -1326.37236846877 -0.000013408601 -1326.37236712857 0.000001340199 -1326.37236874017 -0.000001611602 -1326.37236878530 -0.000000045129 -1326.37236878745 -0.000000002145 -1326.37236878781 -0.000000000360 -1326.37236878782 -0.000000000007 -1326.37236878787 -0.000000000050 -1326.37236879 20 1.320884382889e+03 -8.293768991197e+03 3.044128772636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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. -8.77920089e-04 2.67265882e+00 -6.03207955e-03 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037642548 -0.060933299 -0.017519015 -0.037604467 -0.060876259 0.017788744 -0.006177663 0.006110855 -0.002135840 0.006175692 0.006122010 0.002105332 -0.000069461 0.012280587 0.014516652 0.000068265 0.012212383 -0.014570704 0.010001804 0.011556808 -0.009302285 -0.010006683 0.011582183 0.009251430 0.006716715 -0.005112950 0.004787152 0.003560454 0.003766851 0.004353979 -0.006711668 -0.005133366 -0.004765364 -0.003565257 0.003746359 -0.004360755 -0.031143881 0.048151105 0.016044905 0.031112876 0.048097752 -0.016254692 -0.005302683 -0.010341456 -0.015557236 0.005304155 -0.010261536 0.015605428 -0.007109729 -0.012447933 0.006807606 0.007121454 -0.012471344 -0.006752258 -0.002416564 -0.001353589 0.009508350 0.002423113 -0.001401594 -0.009502489 0.003626483 0.001365461 -0.007844785 -0.003631749 0.001398535 0.007840099 -0.011879543 -0.017371752 0.002672396 0.011884643 -0.017363655 -0.002594096 -0.004188927 -0.014439185 -0.015445345 0.004194205 -0.014362643 0.015508691 0.010396586 0.016264599 -0.000120168 -0.010407725 0.016252849 0.000043600 0.005464799 0.014583214 0.011661542 -0.005470966 0.014526597 -0.011729264 -0.001429957 0.001296719 -0.003936859 -0.003109114 0.010659794 -0.000185969 -0.001070116 -0.007646865 -0.000442885 -0.001179237 -0.000445035 -0.004766240 0.001427985 0.001315437 0.003931658 0.003103772 0.010665440 0.000139962 0.001072119 -0.007641647 0.000473241 0.001179572 -0.000421883 0.004763795 0.000500100 0.002159460 0.001852412 -0.000501158 0.002151336 -0.001863215 -0.001104215 -0.001006913 0.001218694 0.001104846 -0.001011476 -0.001213872 0.000129103 -0.000640805 -0.001526327 -0.000129171 -0.000634238 0.001529620 0.000016944 0.001519878 0.002706718 -0.000016417 0.001507338 -0.002712580 0.001747645 0.002011161 -0.001276011 -0.001749525 0.002014714 0.001266247 0.060933299 0.013235375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1326.39015856743 -1326.39072441459 -0.000565847161 -1326.39072372124 0.000000693351 -1326.39072680900 -0.000003087760 -1326.39073058633 -0.000003777334 -1326.39062608521 0.000104501125 -1326.39063508153 -0.000008996323 -1326.39063097448 0.000004107051 -1326.39063530766 -0.000004333177 -1326.39063549222 -0.000000184565 -1326.39063549423 -0.000000002009 -1326.39063549443 -0.000000000203 -1326.39063549442 0.000000000011 -1326.39063549447 -0.000000000053 -1326.39063549 14 1.320139747367e+03 -8.247140720299e+03 3.021378834064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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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5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13253 0.85918 0.97160 0.87329 1.22910 1.08497 1.05724 0.41099 0.26673 0.39291 1.13253 0.85918 0.97158 0.87326 1.22899 1.08540 1.05698 0.41123 0.26734 0.39216 1.15921 0.83107 0.82113 0.70048 0.97596 0.95548 1.14154 0.10250 0.06837 0.36853 1.15921 0.83107 0.82115 0.70051 0.97624 0.95546 1.14122 0.10326 0.06858 0.36764 1.15978 0.83020 0.88506 0.79663 1.00662 0.90963 0.99703 0.24171 -0.05365 0.25831 1.15978 0.83020 0.88503 0.79639 1.00595 0.90915 0.99830 0.24200 -0.05253 0.25764 1.15984 0.83017 0.89466 0.78083 1.00328 0.90542 0.98782 0.22109 -0.04132 0.25932 1.15984 0.83017 0.89466 0.78082 1.00253 0.90502 0.98896 0.22097 -0.04067 0.25869 1.17428 0.81420 0.73166 0.64127 0.87966 0.84023 0.92876 0.07217 0.11157 0.19498 1.17429 0.81418 0.73258 0.64409 0.87534 0.84097 0.93010 0.06817 0.11644 0.18333 1.17428 0.81420 0.73166 0.64142 0.87910 0.83986 0.92964 0.07194 0.11109 0.19589 1.17429 0.81418 0.73251 0.64457 0.87583 0.84174 0.92903 0.06852 0.11772 0.18202 1.17449 0.81399 0.78792 0.26372 0.84740 0.88572 0.76727 0.07215 0.06731 0.14957 1.17449 0.81399 0.78791 0.26380 0.84728 0.88554 0.76752 0.07259 0.06766 0.14869 1.17441 0.81396 0.77101 0.42611 0.86990 0.85900 0.83849 0.12211 -0.03702 0.10284 1.17441 0.81396 0.77102 0.42621 0.86964 0.85871 0.83892 0.12178 -0.03584 0.10181 1.17443 0.81403 0.77267 0.53056 0.81550 0.91015 0.85360 0.16547 0.15654 0.20085 1.17443 0.81403 0.77268 0.53065 0.81519 0.90927 0.85476 0.16548 0.15626 0.20088 1.17436 0.81395 0.76735 0.36688 0.84091 0.87782 0.86800 0.13122 0.00512 0.07818 1.17436 0.81395 0.76735 0.36689 0.84068 0.87723 0.86881 0.13130 0.00618 0.07668 1.17438 0.81392 0.76874 0.37387 0.87710 0.87081 0.83466 0.07539 -0.01220 0.14889 1.17438 0.81392 0.76875 0.37389 0.87679 0.87077 0.83502 0.07572 -0.01190 0.14831 1.17440 0.81402 0.75645 0.55520 0.87624 0.87777 0.85695 0.16206 0.06691 0.19607 1.17440 0.81402 0.75644 0.55520 0.87579 0.87743 0.85775 0.16226 0.06716 0.19570 1.17440 0.81402 0.75725 0.55646 0.86647 0.87945 0.86396 0.18023 0.05404 0.16623 1.17440 0.81402 0.75726 0.55647 0.86601 0.87895 0.86492 0.18032 0.05467 0.16547 1.17443 0.81414 0.75834 0.53362 0.84734 0.90460 0.84704 0.05662 0.14125 0.13659 1.17443 0.81414 0.75834 0.53363 0.84697 0.90404 0.84795 0.05727 0.14108 0.13609 1.17443 0.81414 0.75837 0.53726 0.86056 0.90152 0.83566 0.13683 0.12033 0.07638 1.17443 0.81414 0.75838 0.53727 0.86015 0.90115 0.83644 0.13731 0.12123 0.07497 0.51162 0.24733 0.50396 0.22360 0.50789 0.22095 0.51147 0.26608 0.51162 0.24734 0.50396 0.22353 0.50776 0.22036 0.51148 0.26622 0.50941 0.20609 0.50937 0.20596 0.51162 0.22742 0.51162 0.22746 0.51041 0.22408 0.51040 0.22407 0.51455 0.24725 0.51454 0.24725 0.51447 0.24656 0.51447 0.24655 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 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 C H H H H H H H H H H H H H H H H H H -0.278556 -0.278654 -0.124271 -0.124340 -0.031316 -0.031909 -0.001103 -0.001006 -0.388766 -0.379490 -0.389074 -0.380416 0.170448 0.170522 0.059203 0.059387 -0.393793 -0.393638 0.076221 0.076566 0.074441 0.074357 -0.336067 -0.336153 -0.312507 -0.312489 -0.213970 -0.213949 -0.215479 -0.215475 0.241052 0.272444 0.271156 0.222450 0.241033 0.272516 0.271881 0.222306 0.284501 0.284671 0.260958 0.260917 0.265513 0.265531 0.238200 0.238205 0.238962 0.238979 0.00000 -4.15236957e-03 2.98064279e+00 -1.23202805e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0106 7.5760 -0.0313 7.5761 -179.9393 -168.0025 -173.7192 0.0092 9.9679 0.0223 -6.0523 5.8845 0.1678 0.0092 9.9679 0.0223 0.0417 140.6808 0.9900 0.1684 284.2719 -0.2653 0.0928 3.0065 -0.0201 -1.7068 -18557.5874 -4888.5884 -975.1479 -1.2416 895.3257 -0.8803 5.0377 868.4070 4.0323 -3486.3899 -3513.8577 -939.1840 0.3078 384.9107 -1.4408 0 -1326.3906355 3.37E-9 3.153E-5 -4.499727,4.3749593,0.1247677,0.0068226,7.4108599,0.0165937 C01[X(C22H18N6O2)] -0.0041524 2.9806428 -0.0123203 @ 0.000004815 0.000029226 -0.000017556 0.000004041 0.000028770 0.000021935 0.000015282 -0.000069781 -0.000000756 -0.000015214 -0.000071969 -0.000000431 -0.000016483 0.000030702 0.000040911 0.000003545 0.000034636 -0.000037250 -0.000016700 0.000041126 0.000013678 0.000016122 0.000041384 -0.000014342 -0.000002603 -0.000014771 0.000006699 0.000007474 0.000006604 0.000009874 0.000002061 -0.000015507 -0.000005237 0.000002934 0.000012314 -0.000005469 -0.000012413 0.000063960 0.000053319 0.000011593 0.000062321 -0.000056542 0.000016771 -0.000039099 -0.000137719 -0.000021792 -0.000042136 0.000133088 0.000006579 -0.000034923 0.000096840 -0.000011076 -0.000037144 -0.000099133 0.000007079 -0.000050109 -0.000011056 -0.000005398 -0.000050284 0.000012930 -0.000043065 -0.000035917 -0.000031222 0.000044714 -0.000035962 0.000033408 0.000022371 0.000044372 -0.000005663 -0.000023593 0.000042794 0.000004083 0.000017763 0.000048460 0.000027996 -0.000019219 0.000046355 -0.000029585 -0.000031535 -0.000030448 0.000001635 0.000030076 -0.000032346 -0.000002833 0.000000575 -0.000041166 -0.000031485 -0.000000789 -0.000042025 0.000030842 -0.000000965 0.000013802 0.000007398 -0.000003357 -0.000003077 -0.000007143 0.000022516 0.000023273 -0.000010494 0.000003274 0.000002482 0.000007378 0.000001916 0.000013740 -0.000005711 0.000004520 -0.000003625 0.000008508 -0.000019973 0.000020260 0.000008120 -0.000003017 0.000000215 -0.000006901 -0.000009253 0.000007307 -0.000032635 0.000013343 0.000008337 0.000034415 0.000008110 0.000016459 -0.000003334 -0.000008754 0.000015456 0.000002316 0.000000621 0.000016110 0.000001662 -0.000001024 0.000014839 -0.000002262 -0.000007555 -0.000008533 0.000000417 0.000006540 -0.000010425 -0.000001487 0.000002568 -0.000007178 -0.000013616 -0.000003425 -0.000008880 0.000012409 380.2743999999997 AuxInfo=1/0/N:29,30,27,28,25,26,23,24,9,10,11,12,17,18,21,22,19,20,15,16,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2,26.2,29.1,30.1/rA:48O1O1NNN2N2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s1s3;s2s4;s5s13;s6s14;s7s15;s8s16;s5;s6;s7s19;s8s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000250371 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H18N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.2743999999997 0 1 AuxInfo=1/0/N:29,30,27,28,25,26,23,24,9,10,11,12,17,18,21,22,19,20,15,16,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2,26.2,29.1,30.1/rA:48O1O1NNN2N2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s1s3;s2s4;s5s13;s6s14;s7s15;s8s16;s5;s6;s7s19;s8s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14752.inp" -scrdir="/scratch/" chk=000250371-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250371 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0 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 (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| 0.000172 0.000059 0.073508 0.025001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.577377e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2579.2315572610 336 792 336 104 104 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2743999999997 AuxInfo=1/0/N:29,30,27,28,25,26,23,24,9,10,11,12,17,18,21,22,19,20,15,16,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2,26.2,29.1,30.1/rA:48O1O1NNN2N2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s1s3;s2s4;s5s13;s6s14;s7s15;s8s16;s5;s6;s7s19;s8s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.546345 0.000000 2.328885 4.822012 0.000000 4.823240 2.328769 2.871622 0.000000 3.566162 7.541339 3.010548 5.401228 0.000000 7.541994 3.567494 5.397897 3.010933 7.004557 0.000000 4.113517 9.601333 4.935545 7.380989 2.882734 9.127851 0.000000 9.598818 4.112916 7.376979 4.935949 9.124323 2.882635 11.572812 0.000000 2.774226 3.861955 1.483633 2.486945 4.455953 5.415676 6.223698 7.066397 0.000000 3.723227 4.599030 1.479058 2.490005 2.999442 4.302897 5.378629 6.345382 2.477898 0.000000 3.863546 2.774105 2.487384 1.483683 5.418206 4.457820 7.070762 6.223507 1.542241 2.920597 0.000000 4.599695 3.723276 2.489994 1.478982 4.309053 2.998260 6.348905 5.380125 2.920151 1.549623 2.477388 0.000000 1.279454 6.103249 1.385254 4.137675 2.504473 6.613883 3.777314 8.730188 2.464759 2.573349 3.539788 3.623705 0.000000 6.103484 1.279469 4.136257 1.385288 6.614482 2.505068 8.733097 3.777279 3.538042 3.622372 2.464938 2.573496 5.455907 0.000000 2.385955 7.284730 2.526244 5.141280 1.350416 7.162787 2.449630 9.416609 3.875645 3.085117 4.837855 4.239782 1.514310 6.466325 0.000000 7.284284 2.386026 5.138568 2.526575 7.162313 1.350412 9.418969 2.449711 4.835019 4.236549 3.876135 3.085684 6.465356 1.514414 7.244963 0.000000 2.799630 8.420299 3.754035 6.261947 2.443044 8.281090 1.342976 10.686075 4.955232 4.421236 5.818107 5.379693 2.515866 7.630503 1.446927 8.447172 0.000000 8.418349 2.798437 6.258945 3.754473 8.278904 2.442964 10.686818 1.342971 5.814418 5.377669 4.954774 4.423055 7.628439 2.515670 8.445822 1.446983 9.712916 0.000000 4.665524 8.857143 4.387397 6.675786 1.390587 7.992534 2.474908 10.152721 5.839094 4.269104 6.760241 5.470051 3.753843 7.872596 2.337431 8.293518 2.741679 9.409300 0.000000 8.856851 4.666856 6.671399 4.387756 7.990688 1.390581 10.155096 2.474868 6.756814 5.462920 5.840783 4.268173 7.870838 3.754404 8.292576 2.337537 9.410365 2.741670 8.857629 0.000000 4.887962 9.808285 5.190607 7.568580 2.471515 9.004412 1.394341 11.337343 6.602632 5.314290 7.488636 6.390696 4.256349 8.849787 2.750273 9.358424 2.328824 10.558459 1.449260 9.908259 0.000000 9.806501 4.888518 7.563897 5.190995 9.000898 2.471478 11.337994 1.394326 7.484364 6.384864 6.603413 5.314623 8.846963 4.256667 9.356159 2.750410 10.558127 2.328839 9.906203 1.449253 11.045459 0.000000 5.935570 9.451530 5.322168 7.351442 2.435132 8.262881 3.767288 10.218828 6.751867 4.896871 7.649134 6.081825 4.936735 8.413211 3.648914 8.622930 4.169620 9.621422 1.428749 8.950679 2.486884 9.912044 0.000000 9.451915 5.937529 7.346564 5.322447 8.261033 2.435174 10.221834 3.767253 7.645897 6.072802 6.754279 4.894699 8.411537 4.937467 8.622047 3.649020 9.622852 4.169621 8.950967 1.428757 9.914742 2.486871 8.970331 0.000000 6.277301 11.149178 6.593736 8.893175 3.762227 10.106911 2.436288 12.433386 8.018697 6.611483 8.885029 7.647941 5.682637 10.147433 4.176524 10.553961 3.639003 11.738212 2.485728 10.906457 1.426966 12.053094 2.858662 10.783054 0.000000 11.146819 6.278042 8.887729 6.594075 10.102036 3.762214 12.433146 2.436276 8.880238 7.641162 8.019547 6.611561 10.143828 5.682997 10.550682 4.176664 11.737062 3.639013 10.902936 2.485744 12.051914 1.426966 10.778550 2.858672 12.967025 0.000000 7.088399 10.811112 6.667141 8.682419 3.708778 9.434082 4.232105 11.408580 8.111183 6.254870 8.990273 7.366504 6.175123 9.744665 4.782435 9.887640 4.985676 10.885382 2.445051 10.030561 2.837804 11.011569 1.398069 9.910344 2.459926 11.784299 0.000000 10.810607 7.090297 8.676792 6.667384 9.430565 3.708802 11.410322 4.232063 8.986339 7.357104 8.113369 6.252969 9.742012 6.175808 9.885486 4.782548 10.885695 4.985670 10.028979 2.445052 11.012657 2.837775 9.908094 1.398069 11.787152 2.459918 10.754954 0.000000 7.234817 11.593666 7.214505 9.377636 4.228431 10.294661 3.711352 12.461928 8.670358 7.001150 9.543129 8.065004 6.488947 10.540141 4.994409 10.785518 4.773159 11.880877 2.837873 10.957916 2.444413 12.034325 2.459930 10.777703 1.398445 12.841876 1.432881 11.666077 0.000000 11.591908 7.236206 9.371763 7.214792 10.289786 4.228447 12.462170 3.711331 9.538497 8.056614 8.671866 7.000259 10.536626 6.489490 10.782294 4.994550 11.880019 4.773169 10.954595 2.837895 12.033617 2.444403 10.773376 2.459949 12.842600 1.398440 11.663673 1.432888 12.670042 0.000000 3.536852 3.700298 2.119066 2.790656 4.821998 5.505121 6.895468 6.740707 1.107441 2.768517 2.180166 3.345287 3.177529 3.514656 4.479373 4.739577 5.684046 5.491517 6.204814 6.770898 7.122192 7.311078 6.950811 7.783835 8.509236 8.691925 8.337946 9.061026 9.033445 9.465989 0.000000 2.248660 4.597328 2.102617 3.440753 4.820782 6.428491 6.170682 8.075079 1.101428 3.405354 2.187424 3.897408 2.487693 4.458730 4.000258 5.835715 4.849040 6.793223 6.157459 7.789751 6.737029 8.526004 7.203326 8.659698 8.161128 9.931970 8.517238 10.016567 8.940100 10.592094 1.800737 0.000000 3.973017 5.619373 2.121498 3.441531 2.231322 4.776632 4.673019 6.958093 3.420729 1.097805 3.908724 2.192587 2.705222 4.559574 2.627186 4.964861 3.920560 6.127574 3.345525 5.797891 4.433882 6.816772 3.918628 6.178017 5.659844 7.967518 5.240961 7.407341 5.985706 8.219299 3.762842 4.213337 0.000000 4.354436 4.493210 2.113765 2.790094 3.448292 4.354824 6.107511 5.939730 2.763759 1.108594 3.342672 2.183195 3.266044 3.599898 3.782809 4.093199 5.203657 5.000718 4.679786 5.410323 5.888384 6.120458 5.070378 6.162785 7.133162 7.354594 6.451903 7.362747 7.365281 7.892129 2.592449 3.754624 1.780062 0.000000 3.703348 3.537664 2.791405 2.119126 5.510907 4.827149 6.748448 6.897890 2.180382 3.345159 1.107423 2.767236 3.517954 3.178855 4.745049 4.482056 5.497948 5.685557 6.778155 6.210262 7.319245 7.126396 7.791218 6.957638 8.700992 8.513908 9.069460 8.344766 9.475184 9.039324 3.093163 2.481104 4.148766 4.035965 0.000000 4.598564 2.248785 3.441059 2.102770 6.429598 4.823255 8.079020 6.170402 2.187443 3.898082 1.101424 3.405101 4.459962 2.488127 5.837787 4.000946 6.796674 4.848302 7.791705 6.159820 8.529266 6.738189 8.661028 7.206706 9.935672 8.162468 10.018627 8.520434 10.595229 8.942406 2.480771 2.583461 4.935571 4.126388 1.800735 0.000000 5.619934 3.973513 3.441691 2.121376 4.782865 2.226334 6.960628 4.675621 3.908768 2.192804 3.420390 1.097805 4.560659 2.705498 4.967502 2.627604 6.128588 3.923892 5.805229 3.341677 6.822182 4.433593 6.188204 3.911765 7.974066 5.659109 7.417868 5.235310 8.228124 5.982672 4.149712 4.935325 2.557874 2.499513 3.761308 4.213395 0.000000 4.493645 4.354525 2.789695 2.113445 4.365805 3.453662 5.947217 6.112869 3.340946 2.183082 2.761756 1.108598 3.601911 3.267220 4.099484 3.786808 5.005392 5.208038 5.423339 4.685871 6.131775 5.894447 6.178462 5.076590 7.367486 7.139563 7.379273 6.458285 7.907427 7.371845 4.034967 4.124140 2.499227 3.094669 2.589324 3.752754 1.780194 0.000000 2.493828 8.454344 3.988882 6.392808 3.413579 8.619328 2.093350 11.055112 4.950049 4.896138 5.735253 5.697579 2.681837 7.773164 2.197370 8.723251 1.093246 10.012211 3.834022 9.819974 3.323886 10.978051 5.262195 10.077700 4.524432 12.207502 6.056568 11.385743 5.750350 12.386592 5.787486 4.638938 4.585676 5.740141 5.274426 6.639186 6.558889 5.227387 0.000000 8.451817 2.491001 6.390561 3.989250 8.617141 3.413468 11.055301 2.093377 5.731699 5.697622 4.948616 4.898661 7.771094 2.681239 8.721834 2.197334 10.011861 1.093234 9.818617 3.833999 10.977822 3.323907 10.075972 5.262185 12.207863 4.524461 11.384850 6.056563 12.386649 5.750374 5.268891 6.635243 6.560109 5.226551 5.787198 4.636642 4.590626 5.743579 10.259224 0.000000 6.135846 8.938288 5.156478 6.963146 2.642361 7.708766 4.642533 9.450734 6.512881 4.532756 7.393214 5.732130 5.040718 7.903908 3.984365 8.015268 4.807604 8.906075 2.172432 8.331117 3.469057 9.186650 1.094533 8.424615 3.952963 10.023831 2.185087 9.317836 3.465117 10.079975 6.563864 7.085831 3.625186 4.494330 7.676291 8.358375 5.722888 6.008888 5.877602 9.346150 0.000000 8.940032 6.138239 6.958758 5.156771 7.708509 2.642481 9.455374 4.642528 7.390862 5.722432 6.515995 4.529519 7.903272 5.041617 8.015651 3.984500 8.908830 4.807648 8.333330 2.172470 9.191283 3.469067 8.426830 1.094533 10.030531 3.952975 9.322520 2.185063 10.086715 3.465119 7.669954 8.358223 5.711218 5.992759 6.571578 7.090050 3.615422 4.500140 9.348950 5.877628 7.993869 0.000000 6.706501 11.898132 7.300592 9.625078 4.634973 10.916356 2.637643 13.334748 8.683514 7.439339 9.522344 8.412395 6.273501 10.919456 4.810121 11.382367 3.971309 12.612571 3.466074 11.743454 2.168042 12.936684 3.952676 11.581414 1.094304 13.862121 3.466150 12.598895 2.187182 13.704574 9.250657 8.725786 6.523332 8.037833 9.238492 10.566193 8.795109 8.030429 4.665391 13.082668 5.046779 10.774920 0.000000 11.894949 6.706781 9.619552 7.300924 10.910646 4.634941 13.333543 2.637638 9.517160 8.406389 8.683861 7.439975 10.915314 6.273718 11.378413 4.810247 12.610663 3.971311 11.738840 3.466082 12.934360 2.168042 11.575607 3.952685 13.860762 1.094302 12.594513 3.466146 13.702315 2.187180 9.229086 10.561791 8.789663 8.018739 9.254600 8.726429 6.524032 8.044152 13.081682 4.665423 10.766957 5.046790 14.781135 0.000000 8.054481 11.383440 7.465251 9.326997 4.595734 9.834967 5.327144 11.643170 8.884325 6.918132 9.745880 8.001112 7.093903 10.298636 5.761250 10.314878 6.059264 11.222988 3.440401 10.307493 3.932913 11.212278 2.164019 10.140982 3.442915 11.881927 1.095268 10.871348 2.189286 11.721655 9.020996 9.358469 5.914279 6.991163 9.894664 10.755570 7.929981 8.093238 7.136732 11.743585 2.524988 9.615710 4.364521 12.652653 0.000000 11.383338 8.056682 9.321167 7.465448 9.831459 4.595769 11.645237 5.327103 9.742094 7.990872 8.886870 6.915638 10.296054 7.094664 10.312757 5.761360 11.223484 6.059260 10.306040 3.440403 11.213687 3.932886 10.138850 2.164015 11.885309 3.442906 10.871666 1.095270 11.724595 2.189288 9.886245 10.753889 7.918078 8.075603 9.028469 9.362190 5.907407 6.997364 11.744671 7.136730 9.611014 2.524944 12.657710 4.364519 10.951481 0.000000 8.279269 12.659579 8.308283 10.438611 5.323446 11.244362 4.597805 13.400103 9.764932 8.072947 10.626070 9.103833 7.568316 11.588750 6.067892 11.784665 5.752036 12.869155 3.932950 11.844937 3.439686 12.921294 3.442657 11.586072 2.164771 13.665763 2.189096 12.406876 1.095232 13.425620 10.125356 10.025025 7.043427 8.423889 10.539035 11.682604 9.223235 8.923454 6.678824 13.400957 4.362574 10.881830 2.528969 14.528107 2.507526 12.395838 0.000000 12.657411 8.280686 10.432345 8.308546 11.238632 5.323461 13.399681 4.597801 10.621130 9.095124 9.766402 8.072025 11.584750 7.568859 11.780793 6.068039 12.867721 5.752057 11.840625 3.932970 12.919723 3.439685 11.580515 3.442668 13.665571 2.164780 12.403184 2.189098 13.424515 1.095231 10.529355 11.679161 9.214027 8.907642 10.131352 10.027334 7.040491 8.430512 13.400473 6.678866 10.873755 4.362558 14.529573 2.528989 12.391446 2.507517 14.131693 0.000000 C22H18N6O2 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 0 380.2743999999997 AuxInfo=1/0/N:29,30,27,28,25,26,23,24,9,10,11,12,17,18,21,22,19,20,15,16,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2,26.2,29.1,30.1/rA:48O1O1NNN2N2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s1s3;s2s4;s5s13;s6s14;s7s15;s8s16;s5;s6;s7s19;s8s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2417933 0.0674352 0.0554118 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= 23436 NPrTT= 121962 LenC2= 17659 LenP2D= 53597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.82D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 312 312 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1325.98515189481 -1324.88993525795 1.095216636861 -1325.80391210017 -0.913976842227 -1326.28461359076 -0.480701490587 -1326.36485711283 -0.080243522073 -1326.38559218429 -0.020735071459 -1326.39004493562 -0.004452751329 -1326.39064381778 -0.000598882157 -1326.39110380437 -0.000459986597 -1326.39112948512 -0.000025680742 -1326.39114094086 -0.000011455745 -1326.39059851393 0.000542426933 -1326.39060955692 -0.000011042992 -1326.39060118220 0.000008374719 -1326.39061066238 -0.000009480179 -1326.39061113855 -0.000000476171 -1326.39061114781 -0.000000009259 -1326.39061115064 -0.000000002830 -1326.39061115082 -0.000000000178 -1326.39061115091 -0.000000000093 -1326.39061115087 0.000000000036 -1326.39061115 21 1.320139783775e+03 -8.247140496906e+03 3.021378544719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 402653184 MDV= 402421139 LenX= 402421139 LenY= 402307802 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652364 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= 610000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.14D+03 1.42D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 3.67D+02 3.65D+00. 144 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.68D+00 1.14D-01. 144 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.26D-03 2.38D-03. 117 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 3.45D-07 3.45D-05. 17 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 4.59D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 7.36D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 713 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.140 0.053 366.088 -39.719 0.003 186.133 620.938 0.194 815.790 -140.695 0.102 395.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9800.400S 2018-02-10T16:06:19.000+01:00 -18.74323 -18.74321 -14.04872 -14.04870 -14.03563 -14.03556 -14.02880 -14.02877 -10.01429 -10.01424 -9.97580 -9.97573 -9.96865 -9.96859 -9.96615 -9.96611 -9.95824 -9.95823 -9.94766 -9.94753 -9.94186 -9.94177 -9.93548 -9.93543 -9.93508 -9.93503 -9.93148 -9.93142 -9.92934 -9.92930 -0.96043 -0.95734 -0.91812 -0.91800 -0.88649 -0.85691 -0.85332 -0.84759 -0.79546 -0.79529 -0.72558 -0.71741 -0.71555 -0.70312 -0.70266 -0.68570 -0.64378 -0.63231 -0.61583 -0.61166 -0.60625 -0.58975 -0.56675 -0.56627 -0.54358 -0.51718 -0.51387 -0.50637 -0.50186 -0.48387 -0.47878 -0.46213 -0.44514 -0.44436 -0.43770 -0.43353 -0.43143 -0.43111 -0.42573 -0.41922 -0.40871 -0.40862 -0.40561 -0.40515 -0.39850 -0.39797 -0.37329 -0.36815 -0.36068 -0.36034 -0.34825 -0.34497 -0.34176 -0.34032 -0.33986 -0.33702 -0.33278 -0.32914 -0.32496 -0.32356 -0.31622 -0.31510 -0.26498 -0.26438 -0.25621 -0.25571 -0.23881 -0.23875 -0.23139 -0.22551 -0.22352 -0.20689 -0.20530 -0.20487 -0.12297 -0.12282 -0.08598 -0.08392 -0.04879 -0.04862 -0.02970 -0.02592 0.02778 0.02789 0.06610 0.08064 0.08407 0.08498 0.08715 0.09440 0.09981 0.10228 0.10276 0.10665 0.11421 0.11680 0.11690 0.12257 0.12638 0.12706 0.13833 0.13841 0.14068 0.14270 0.14515 0.14899 0.15227 0.15758 0.15945 0.16860 0.17767 0.18227 0.18765 0.19658 0.20085 0.20242 0.20339 0.21206 0.21848 0.22545 0.22805 0.22990 0.23213 0.23693 0.24271 0.24783 0.24892 0.25679 0.25884 0.26104 0.27072 0.27492 0.27683 0.28171 0.28582 0.29328 0.29861 0.30012 0.30673 0.31084 0.31230 0.31606 0.31875 0.32050 0.32206 0.32369 0.32789 0.33307 0.33416 0.33554 0.34231 0.34307 0.35009 0.35049 0.35884 0.36047 0.36300 0.36877 0.37471 0.37583 0.38152 0.38878 0.39000 0.39251 0.39354 0.40380 0.40405 0.41024 0.41164 0.41672 0.41740 0.42383 0.42402 0.43363 0.44838 0.45292 0.45486 0.46291 0.47223 0.47469 0.47863 0.48358 0.48889 0.49294 0.50767 0.51137 0.52437 0.52812 0.53714 0.53818 0.54319 0.55347 0.57985 0.58443 0.59165 0.59225 0.59934 0.59978 0.60408 0.60530 0.61182 0.61323 0.63185 0.64286 0.64630 0.65965 0.66336 0.68272 0.70324 0.70791 0.70973 0.71723 0.72902 0.73599 0.75078 0.75600 0.79006 0.79565 0.81169 0.81731 0.83351 0.84712 0.86157 0.86385 0.87000 0.87030 0.89167 0.90134 0.90883 0.91363 0.92510 0.92754 0.93469 0.94799 0.95509 0.96483 0.97121 0.97134 0.98336 0.98843 1.00313 1.00700 1.03408 1.05043 1.05782 1.07651 1.08826 1.09873 1.10552 1.10941 1.11120 1.12033 1.13267 1.15493 1.17217 1.17738 1.19584 1.20109 1.21509 1.23176 1.25875 1.27072 1.27795 1.28253 1.33314 1.42959 1.44543 1.44894 1.45874 1.46459 1.48776 1.50483 1.51815 1.52506 1.67315 1.68979 22.26161 22.26631 22.37497 22.37821 22.48985 22.52144 22.52220 22.54313 22.54819 22.55094 22.55712 22.55897 22.59907 22.62655 22.62990 22.63007 22.63232 22.64413 22.64547 22.66509 22.74297 22.74304 31.48204 31.50564 31.52317 31.52331 31.54239 31.54318 41.54936 41.55322 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 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 C H H H H H H H H H H H H H H H H H H -0.278500 -0.278597 -0.124212 -0.124285 -0.031156 -0.031750 -0.001062 -0.000966 -0.388667 -0.379509 -0.388928 -0.380480 0.170143 0.170221 0.059255 0.059434 -0.393822 -0.393667 0.076058 0.076413 0.074360 0.074279 -0.336015 -0.336103 -0.312440 -0.312429 -0.213901 -0.213881 -0.215508 -0.215502 0.241088 0.272417 0.271198 0.222456 0.241055 0.272481 0.271926 0.222326 0.284439 0.284610 0.260956 0.260916 0.265501 0.265521 0.238178 0.238184 0.238974 0.238991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 C -0.278500 -0.278597 -0.124212 -0.124285 -0.031156 -0.031750 -0.001062 -0.000966 0.124838 0.114145 0.124608 0.113772 0.170143 0.170221 0.059255 0.059434 -0.109383 -0.109058 0.076058 0.076413 0.074360 0.074279 -0.075060 -0.075187 -0.046939 -0.046908 0.024276 0.024303 0.023466 0.023489 0.00000 2.22215420e-03 2.98043797e+00 6.58311057e-03 3.72139558e+02 5.29214514e-02 3.66088326e+02 -3.97191211e+01 3.36783087e-03 1.86133426e+02 -11.5955 -6.8844 -5.7345 -0.0007 -0.0006 -0.0005 8.5319 10.9094 23.0588 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9707 9.6132 23.0568 32.6429 35.5425 49.4497 69.6766 79.3740 94.8307 117.1008 143.3804 172.7476 174.1957 225.8171 234.2065 247.2190 274.1387 304.4134 312.7548 325.2797 352.0887 383.1023 390.4622 406.6945 407.9002 434.0489 447.6509 464.0637 468.5478 488.0006 488.3656 499.7898 522.7898 525.2710 545.2666 564.9620 567.1787 596.5690 601.8371 607.1365 640.6150 648.9110 657.0116 657.0843 731.2138 731.3644 748.2863 749.7435 779.5450 779.6073 806.3808 806.8391 814.6048 834.2604 842.3242 875.0718 890.4765 890.9998 892.6352 934.2598 934.5541 945.2843 949.1614 958.7498 976.3220 976.3450 1001.1565 1002.3796 1002.3980 1010.4153 1011.0883 1026.1243 1046.1716 1076.3082 1108.6213 1111.1098 1131.5893 1138.2259 1154.4272 1162.4688 1175.4817 1192.1118 1197.8235 1198.6999 1216.9077 1239.8011 1242.3412 1268.6089 1269.0689 1273.2933 1273.3391 1280.7122 1322.2073 1325.3687 1329.2955 1339.0488 1349.6685 1351.9839 1369.3618 1369.5648 1406.5817 1406.8726 1417.1216 1420.6072 1457.4253 1457.5651 1459.0820 1461.8700 1471.8650 1472.9835 1473.0323 1473.1918 1515.7389 1515.7737 1541.9265 1542.1711 1551.3364 1551.5485 1615.3541 1615.3633 2978.5454 2989.4166 2992.0454 3001.0547 3097.6160 3099.1283 3120.7183 3121.4466 3137.9911 3138.0025 3151.0736 3151.0868 3165.1447 3165.1547 3168.6714 3168.8530 3175.5458 3175.5929 5.6122 5.5218 6.4159 4.2982 7.0319 6.0977 6.1850 4.4221 6.1863 6.4341 4.8918 4.3569 4.3274 5.3587 4.7321 6.4272 7.4286 3.8609 2.3789 3.5852 8.1804 5.9921 3.3299 4.5560 4.6573 2.7315 3.4705 4.0801 3.3641 4.0884 4.0209 4.3348 7.3445 7.0146 5.2115 6.9586 7.3224 3.3077 8.7169 9.2882 4.8531 3.0437 3.7508 6.4623 4.1372 4.0127 5.9798 5.9641 1.4091 1.4026 3.2290 3.1081 4.6543 1.6000 5.2011 5.7345 1.9231 1.7122 4.2129 1.5234 1.5187 3.5231 3.0438 4.4704 1.3679 1.3656 2.6861 1.3314 1.3515 2.1389 2.0854 2.6737 1.8260 2.5637 1.8752 1.8289 2.0527 2.8741 1.5968 1.2552 1.7772 1.5234 1.8130 1.9759 2.4877 2.4111 2.3399 1.5295 2.2147 2.0463 2.4406 1.7046 2.0312 2.8213 1.6071 1.3465 1.4235 1.4628 2.1787 2.1637 4.4402 4.6624 3.0287 3.0906 1.8572 1.1217 2.9503 1.4019 1.1827 1.8466 3.0476 1.6392 7.4888 7.4799 7.1756 7.5744 6.8645 6.9225 6.4523 6.4521 1.0708 1.0676 1.0691 1.0649 1.0946 1.1001 1.0950 1.0921 1.0861 1.0861 1.0897 1.0897 1.0959 1.0959 1.0931 1.0931 1.1005 1.1004 0.0002 0.0003 0.0020 0.0027 0.0052 0.0088 0.0177 0.0164 0.0328 0.0520 0.0593 0.0766 0.0774 0.1610 0.1529 0.2314 0.3289 0.2108 0.1371 0.2235 0.5975 0.5182 0.2991 0.4440 0.4566 0.3032 0.4098 0.5177 0.4351 0.5737 0.5650 0.6380 1.1827 1.1403 0.9129 1.3086 1.3879 0.6936 1.8602 2.0172 1.1734 0.7551 0.9539 1.6439 1.3033 1.2646 1.9728 1.9752 0.5045 0.5023 1.2371 1.1921 1.8197 0.6561 2.1742 2.5872 0.8985 0.8009 1.9778 0.7834 0.7815 1.8548 1.6157 2.4210 0.7682 0.7670 1.5863 0.7882 0.8001 1.2866 1.2561 1.6587 1.1775 1.7498 1.3579 1.3303 1.5486 2.1938 1.2538 0.9994 1.4468 1.2756 1.5327 1.6728 2.1705 2.1836 2.1278 1.4503 2.1016 1.9547 2.3315 1.6473 2.0922 2.9199 1.6732 1.4224 1.5278 1.5754 2.4070 2.3912 5.1758 5.4372 3.5836 3.6749 2.3242 1.4041 3.7007 1.7652 1.5096 2.3606 3.8962 2.0960 10.1370 10.1255 10.0516 10.6137 9.7336 9.8185 9.9197 9.9196 5.5972 5.6211 5.6388 5.6509 6.1879 6.2251 6.2829 6.2692 6.3013 6.3013 6.3747 6.3747 6.4688 6.4688 6.4665 6.4673 6.5382 6.5384 0.2003 0.5569 0.0032 5.3707 0.1177 3.4233 0.0615 2.4424 1.5171 0.1601 3.9664 7.1759 0.6016 5.9002 0.0076 1.5634 5.6633 2.4059 0.0832 4.7041 6.2615 48.2122 2.3333 1.7265 21.5399 2.5024 3.3727 7.3064 2.6285 1.4334 0.0279 1.4590 0.0001 0.9536 2.7568 35.5671 7.8375 5.6259 2.8994 1.1501 0.0114 9.3744 17.5765 0.7235 2.0077 0.5806 4.9170 5.9440 150.5162 33.8913 3.3664 7.8299 4.4089 0.1238 6.3180 2.4598 3.8758 0.0317 22.5580 7.2949 17.4300 0.4448 3.0352 53.1167 7.5996 2.7395 120.1557 0.0012 3.5482 8.6208 11.9486 7.9453 3.6730 18.6247 9.8769 0.8047 198.1291 50.6037 0.6516 28.7537 7.6338 1.7340 32.3271 6.7270 2.0766 63.2453 2.6681 8.8072 153.1049 5.3824 1.9456 54.5954 3.8812 1.7261 2.9700 0.8476 2.9557 4.2102 36.9237 7.5743 0.6358 46.7178 26.2189 97.6414 87.2558 38.2415 9.2271 20.6781 26.1946 22.2416 15.4515 10.6397 1.2142 1.8963 472.4641 131.6621 70.8664 1.3327 1.2937 0.0404 6.0663 14.5924 40.7723 76.4893 4.2367 7.9672 13.8007 2.9418 2.0435 1.7277 4.5228 6.8063 20.4316 4.4363 0.9058 0.8972 16.1253 31.2935 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 0.11 -0.01 0.02 -0.11 -0.01 0.01 0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.04 0.04 -0.04 0.05 0.07 0.09 0.11 -0.07 0.09 -0.11 -0.01 0.01 0.02 -0.01 0.01 0.01 0.01 0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 0.07 0.00 0.01 -0.07 0.01 0.02 0.05 -0.01 0.02 -0.05 0.07 0.08 0.12 -0.07 0.08 -0.12 -0.04 -0.04 -0.06 0.04 -0.04 0.06 0.02 0.03 0.02 -0.02 0.03 -0.02 -0.10 -0.10 -0.16 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