Gaussian 09 GINC-KIMIK2070 CBGUSER 000103888 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.23809999999986 0 1 AuxInfo=1/0/N:7,8,22,23,11,13,14,10,12,17,18,15,19,20,9,16,21,5,6,4,3,2,1/E:(1,2)(3,4)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49NNCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s3;s4;s5;s1;s6;s10;s12s13;s9;s15;s16;s16;s17;s18;s2s19s20;s2;s2;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1456.inp" -scrdir="/scratch/" chk=000103888.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103888 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 4 6 11 21 22 23 4 5 7 8 9 24 6 10 12 25 26 27 28 29 30 15 31 13 32 33 34 35 14 36 14 37 38 16 39 17 18 19 40 20 41 21 42 21 43 44 45 46 47 48 49 1.4729 1.3961 1.4477 1.4103 1.4494 1.4495 1.5737 1.5122 1.5387 1.5331 1.4952 1.1011 1.4019 1.3887 1.389 1.0968 1.0957 1.0965 1.0963 1.0956 1.096 1.3419 1.0862 1.394 1.0848 1.0946 1.095 1.0953 1.3981 1.0852 1.4005 1.0865 1.0868 1.4725 1.0879 1.3857 1.386 1.3949 1.0855 1.395 1.0868 1.395 1.0863 1.3949 1.0863 1.0958 1.0959 1.0951 1.0959 1.0951 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 21 21 22 4 4 4 5 5 7 1 1 1 3 3 9 3 3 6 1 1 5 3 3 3 25 25 26 3 3 3 28 28 29 4 4 15 5 5 13 1 1 1 33 33 34 6 6 14 10 10 14 12 12 13 9 9 16 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 2 2 19 2 2 2 44 44 45 2 2 2 47 47 48 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 11 11 22 23 23 5 7 8 7 8 8 3 9 24 9 24 24 6 10 10 5 12 12 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 13 32 32 33 34 35 34 35 35 14 36 36 14 37 37 13 38 38 16 39 39 17 18 18 19 40 40 20 41 41 21 42 42 21 43 43 19 20 20 44 45 46 45 46 46 47 48 49 48 49 49 106.4306 122.5502 121.3686 120.4286 120.425 119.1433 100.0335 114.1994 110.7571 108.9628 112.6926 109.9178 106.3904 110.9416 106.4721 115.0207 108.2396 109.3891 109.6823 128.71 121.5877 112.0963 128.1515 119.7507 111.0319 111.5227 111.9281 107.0071 106.8681 108.235 111.5683 110.8841 111.5192 107.8593 107.1539 107.6584 123.4075 115.9433 120.5782 118.4896 121.2765 120.2323 111.1032 111.1069 110.8569 106.8403 107.9046 108.8807 119.1158 121.5487 119.3354 120.3905 119.8795 119.7292 120.6637 119.7034 119.6328 125.2411 119.1318 115.6235 119.3569 119.3424 121.3007 119.3547 123.1436 117.4896 119.352 121.4861 119.1618 119.9983 118.1676 121.8328 119.9948 118.1214 121.8799 119.9983 120.0022 119.9996 111.1663 111.4712 110.7585 106.674 107.4631 109.1371 111.4986 110.7672 111.1209 109.1503 106.6487 107.4838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 11 11 11 4 4 11 11 4 4 4 6 6 6 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 5 5 5 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 1 3 3 24 24 3 3 10 10 3 3 6 6 1 1 5 5 4 4 31 31 5 5 32 32 6 6 36 36 10 10 37 37 9 9 39 39 15 15 18 18 15 15 17 17 16 16 40 40 16 16 41 41 17 17 42 42 18 18 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 6 6 6 6 11 11 11 11 11 11 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 9 24 3 9 24 5 12 5 12 33 34 35 33 34 35 19 20 19 20 44 45 46 44 45 46 47 48 49 47 48 49 1 9 24 1 9 24 1 9 24 6 10 6 10 6 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 15 31 1 12 1 12 13 32 13 32 14 36 14 36 16 39 16 39 14 37 14 37 13 38 13 38 12 38 12 38 17 18 17 18 19 40 19 40 20 41 20 41 21 42 21 42 21 43 21 43 2 20 2 20 2 19 2 19 -22.4434 -148.2185 92.8455 -168.7554 65.4695 -53.4664 13.6312 -166.8152 160.4301 -20.0163 -41.6273 -160.4326 78.3517 176.9151 58.1098 -63.106 30.0056 -150.0069 -150.6438 29.3438 161.161 42.2844 -79.439 -18.1979 -137.0745 101.2021 42.193 -79.5722 161.0257 -138.448 99.7867 -19.6153 21.996 145.255 -92.0912 -94.1914 29.0677 151.7214 141.076 -95.6649 26.9888 -14.3847 167.2479 105.679 -72.6885 -132.0363 49.5962 173.0523 -67.7062 53.7174 62.1739 -178.5847 -57.161 -61.7701 57.4714 178.895 -57.6966 62.5539 -177.4831 53.4304 173.6808 -66.3562 175.1759 -64.5736 55.3894 -117.4703 59.4756 121.7293 -61.3249 -0.306 176.6399 1.3598 -178.2358 179.8644 0.2687 178.3321 -1.2172 0.1367 -179.4126 -179.9971 0.1122 -0.4735 179.6357 -179.5682 -0.2938 3.622 -177.1037 -0.3301 -179.9971 179.2241 -0.4429 0.2833 -179.8383 -179.8235 0.0549 0.1236 -179.7549 179.7911 -0.0874 19.9957 -159.9999 -159.3013 20.703 -179.9917 1.3037 0.0038 -178.7008 179.9976 -0.0867 0.0021 179.9178 -0.013 179.574 178.7643 -1.6487 0.0012 179.2866 -179.9164 -0.6311 -179.9961 0.0164 0.4325 -179.5551 -179.998 -0.0104 0.7443 -179.2682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 14688 LenP2D= 45583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.50D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00260 0.00287 0.00327 0.00473 0.00676 0.01034 0.01061 0.01168 0.01426 0.01500 0.01671 0.01719 0.01770 0.01905 0.02003 0.02016 0.02037 0.02098 0.02120 0.02128 0.02133 0.02162 0.02176 0.02183 0.02189 0.02198 0.02201 0.02219 0.02236 0.02288 0.02810 0.04222 0.04259 0.04739 0.05267 0.05437 0.05474 0.05575 0.05613 0.06529 0.07241 0.07263 0.07273 0.07532 0.07600 0.07657 0.07961 0.10417 0.13904 0.15436 0.15864 0.15969 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16014 0.16030 0.16048 0.16076 0.16161 0.16262 0.16415 0.17811 0.19276 0.21596 0.22005 0.22048 0.22462 0.22649 0.22917 0.23242 0.23664 0.24533 0.24948 0.25055 0.25523 0.27467 0.28520 0.29092 0.29907 0.30859 0.33010 0.33548 0.33721 0.34038 0.34075 0.34088 0.34126 0.34142 0.34145 0.34155 0.34167 0.34193 0.34216 0.34240 0.34250 0.34295 0.34356 0.34736 0.35067 0.35147 0.35187 0.35221 0.35264 0.35324 0.35366 0.35374 0.35414 0.35530 0.35995 0.38437 0.38517 0.39555 0.40125 0.42498 0.42603 0.42784 0.43601 0.44692 0.45538 0.46148 0.46953 0.47004 0.47107 0.47850 0.49208 0.51014 0.57450 RFO step: Lambda=-3.19449019D-08. 1 2 3 0.00136419 0.00000113 0.00000000 0.00000028 0.00000001 0.00000001 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 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 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 2.83693 2.65820 2.76223 2.64276 2.77410 2.77357 3.00467 2.90028 2.94018 2.91502 2.84445 2.11419 2.69400 2.64690 2.67194 2.08837 2.08942 2.08789 2.08836 2.09077 2.08971 2.58274 2.07608 2.68929 2.07301 2.08410 2.08838 2.10621 2.68021 2.06939 2.67256 2.06996 2.07232 2.77999 2.08315 2.69287 2.68951 2.65041 2.07144 2.65492 2.07478 2.71100 2.06698 2.70503 2.06650 2.08127 2.09619 2.09636 2.09652 2.09635 2.08131 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-0.00008 -0.00012 0.00006 0.00003 -0.00009 -0.00012 0.00000 -0.00002 0.00024 0.00028 0.00024 0.00034 0.00038 0.00033 0.00028 0.00032 0.00027 0.00020 0.00021 0.00021 0.00021 0.00023 0.00023 0.00026 0.00028 0.00027 -0.00200 -0.00161 -0.00189 -0.00151 -0.00182 -0.00144 -0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00005 -0.00001 0.00002 0.00004 0.00001 0.00000 -0.00003 0.00055 0.00047 0.00015 0.00007 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00002 0.00002 0.00061 0.00050 0.00069 0.00057 -0.00006 -0.00008 0.00006 0.00003 0.00008 0.00007 -0.00002 -0.00004 -0.00004 0.00003 -0.00002 0.00005 -0.00002 -0.00008 -0.00001 -0.00007 0.00008 0.00000 0.00001 -0.00008 -0.00005 0.00004 0.00001 0.00010 2.83676 2.65823 2.76223 2.64286 2.77403 2.77347 3.00474 2.90032 2.94019 2.91495 2.84446 2.11419 2.69402 2.64689 2.67192 2.08837 2.08942 2.08789 2.08837 2.09078 2.08972 2.58271 2.07611 2.68931 2.07302 2.08411 2.08839 2.10623 2.68023 2.06939 2.67255 2.06996 2.07232 2.78006 2.08314 2.69285 2.68949 2.65042 2.07144 2.65495 2.07478 2.71099 2.06695 2.70504 2.06651 2.08129 2.09617 2.09641 2.09650 2.09641 2.08132 1.89060 2.09359 2.12696 2.09655 2.09406 2.09258 1.75912 1.94941 1.93533 1.89729 1.99778 1.92033 1.79718 1.96762 1.90087 2.02862 1.86640 1.89676 1.90327 2.27669 2.10072 1.92528 2.24719 2.11070 1.91588 1.93733 1.93697 1.88970 1.88421 1.89833 1.94230 1.92669 1.93519 1.89314 1.88435 1.88027 2.15260 2.01950 2.11108 2.08394 2.10427 2.09494 1.90533 1.92420 1.96989 1.88432 1.89089 1.88705 2.06128 2.12048 2.10141 2.09206 2.09634 2.09478 2.11759 2.07900 2.08656 2.23169 2.04432 2.00717 2.15929 2.08735 2.03654 2.12790 2.08832 2.06697 2.13511 2.07519 2.07289 2.11342 2.07319 2.09657 2.10642 2.07546 2.10130 2.11637 2.11984 2.04697 1.90999 1.95186 1.95253 1.88200 1.88235 1.88247 1.95141 1.95175 1.91055 1.88212 1.88289 1.88255 -0.48595 -2.68571 1.49082 -3.04074 1.04269 -1.06397 0.28764 -2.86029 2.82895 -0.31898 -0.72141 -2.78859 1.38239 3.08753 1.02035 -1.09185 -0.00085 -3.14088 -3.13983 0.00332 3.13855 1.05434 -1.05957 -0.00565 -2.08986 2.07942 1.05451 -1.05807 3.13992 -2.08448 2.08613 0.00093 0.47980 2.63973 -1.52204 -1.53239 0.62754 2.74896 2.60209 -1.52117 0.60025 -0.33519 2.88404 1.71564 -1.34832 -2.41285 0.80638 3.01276 -1.18195 0.93133 1.08714 -3.10757 -0.99429 -1.11321 0.97526 3.08854 -1.05105 1.05207 3.13441 0.92447 3.02758 -1.17326 3.06674 -1.11333 0.96901 -2.22813 0.91797 1.98612 -1.15096 -0.11912 3.02698 0.04922 -3.08661 3.12235 -0.01348 3.06858 -0.08152 0.01206 -3.13805 -3.12492 0.02335 0.00974 -3.12518 -3.11391 0.02645 0.02295 -3.11988 -0.00738 3.12934 -3.14050 -0.00378 -0.00508 -3.13805 3.12992 -0.00305 0.00395 3.13688 -3.13277 0.00016 0.01777 -3.12013 -3.12260 0.02268 -3.13416 0.00946 0.00384 -3.13573 3.13594 -0.00538 -0.00222 3.13964 -0.00217 3.14154 3.13742 -0.00206 -0.00110 3.14036 3.14023 -0.00151 -3.14133 -0.00123 -0.00188 3.13822 -3.14027 0.00282 0.00146 -3.13863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.006347 0.001364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.576778e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 4 6 11 21 22 23 4 5 7 8 9 24 6 10 12 25 26 27 28 29 30 15 31 13 32 33 34 35 14 36 14 37 38 16 39 17 18 19 40 20 41 21 42 21 43 44 45 46 47 48 49 1.5012 1.4067 1.4617 1.3985 1.468 1.4677 1.59 1.5348 1.5559 1.5426 1.5052 1.1188 1.4256 1.4007 1.4139 1.1051 1.1057 1.1049 1.1051 1.1064 1.1058 1.3667 1.0986 1.4231 1.097 1.1029 1.1051 1.1146 1.4183 1.0951 1.4143 1.0954 1.0966 1.4711 1.1024 1.425 1.4232 1.4025 1.0962 1.4049 1.0979 1.4346 1.0938 1.4314 1.0935 1.1014 1.1093 1.1093 1.1094 1.1093 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 21 21 22 4 4 4 5 5 7 1 1 1 3 3 9 3 3 6 1 1 5 3 3 3 25 25 26 3 3 3 28 28 29 4 4 15 5 5 13 1 1 1 33 33 34 6 6 14 10 10 14 12 12 13 9 9 16 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 2 2 19 2 2 2 44 44 45 2 2 2 47 47 48 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 11 11 22 23 23 5 7 8 7 8 8 3 9 24 9 24 24 6 10 10 5 12 12 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 13 32 32 33 34 35 34 35 35 14 36 36 14 37 37 13 38 38 16 39 39 17 18 18 19 40 40 20 41 41 21 42 42 21 43 43 19 20 20 44 45 46 45 46 46 47 48 49 48 49 49 108.3214 119.9514 121.8663 120.1221 119.9864 119.8914 100.7917 111.6995 110.8831 108.7077 114.4633 110.0228 102.9695 112.736 108.9056 116.2421 106.9358 108.6733 109.0497 130.4437 120.3626 110.3113 128.7546 120.9332 109.7724 111.0021 110.983 108.269 107.9555 108.7659 111.285 110.3884 110.8774 108.47 107.9664 107.7331 123.3278 115.7167 120.9551 119.4013 120.5645 120.0324 109.1657 110.2483 112.8653 107.9642 108.3421 108.1206 118.1036 121.4934 120.4019 119.8661 120.1117 120.0215 121.3286 119.1187 119.5509 127.8761 117.1249 114.999 123.7223 119.5918 116.6856 121.9188 119.6531 118.428 122.3329 118.8993 118.7678 121.09 118.7892 120.1207 120.6885 118.9165 120.395 121.2554 121.4607 117.2838 109.4356 111.8333 111.869 107.8289 107.8529 107.8584 111.8095 111.8253 109.4659 107.8381 107.8793 107.864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 11 11 11 4 4 11 11 4 4 4 6 6 6 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 5 5 5 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 1 3 3 24 24 3 3 10 10 3 3 6 6 1 1 5 5 4 4 31 31 5 5 32 32 6 6 36 36 10 10 37 37 9 9 39 39 15 15 18 18 15 15 17 17 16 16 40 40 16 16 41 41 17 17 42 42 18 18 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 6 6 6 6 11 11 11 11 11 11 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 9 24 3 9 24 5 12 5 12 33 34 35 33 34 35 19 20 19 20 44 45 46 44 45 46 47 48 49 47 48 49 1 9 24 1 9 24 1 9 24 6 10 6 10 6 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 15 31 1 12 1 12 13 32 13 32 14 36 14 36 16 39 16 39 14 37 14 37 13 38 13 38 12 38 12 38 17 18 17 18 19 40 19 40 20 41 20 41 21 42 21 42 21 43 21 43 2 20 2 20 2 19 2 -27.842 -153.8911 85.4145 -174.2145 59.7364 -60.958 16.478 -163.8831 162.0767 -18.2844 -41.3292 -159.7694 79.2107 176.9151 58.4748 -62.5451 -0.0513 -179.9671 -179.9113 0.1729 179.8163 60.4011 -60.7159 -0.3235 -119.7387 119.1443 60.4516 -60.5913 179.9347 -119.4087 119.5484 0.0744 27.4919 151.2516 -87.1973 -87.8025 35.9572 157.5083 149.088 -87.1523 34.3988 -19.2082 165.2415 98.304 -77.2463 -138.2461 46.2035 172.6047 -67.737 53.3478 62.2693 -178.0724 -56.9876 -63.7983 55.86 176.9447 -60.232 60.2667 179.5764 52.9558 173.4544 -67.2359 175.6964 -63.8049 55.5048 -127.548 52.6885 113.9049 -65.8587 -6.7208 173.5157 2.8226 -176.8492 178.8988 -0.773 175.8159 -4.6738 0.6914 -179.7983 -179.047 1.337 0.5583 -179.0577 -178.445 1.4883 1.3066 -178.7601 -0.4228 179.2988 -179.9358 -0.2142 -0.2905 -179.7969 179.3299 -0.1765 0.2259 179.7302 -179.496 0.0083 0.9832 -178.7989 -178.9513 1.2666 -179.5709 0.5463 0.217 -179.6658 179.6711 -0.3124 -0.126 179.8905 -0.1218 179.9951 179.7623 -0.1208 -0.0614 179.9341 179.9221 -0.0823 -179.9896 -0.0704 -0.108 179.8112 -179.9214 0.1595 0.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:7,8,22,23,11,13,14,10,12,17,18,15,19,20,9,16,21,5,6,4,3,2,1/E:(1,2)(3,4)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49NNCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s3;s4;s5;s1;s6;s10;s12s13;s9;s15;s16;s16;s17;s18;s2s19s20;s2;s2;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.722650 0.000000 2.440080 8.872341 0.000000 1.472907 7.992283 1.573665 0.000000 2.320981 10.130239 1.512169 2.364796 0.000000 1.396101 9.987389 2.383284 2.298224 1.401920 0.000000 3.334822 8.527059 1.538726 2.613286 2.483254 3.327216 0.000000 3.690242 9.261834 1.533071 2.556711 2.534891 3.588579 2.515007 0.000000 2.445251 6.521634 2.588876 1.495177 3.669711 3.562694 2.920403 3.439949 0.000000 3.630360 11.408810 2.615673 3.728157 1.388715 2.435870 3.263686 3.165621 5.014467 0.000000 1.447675 8.718998 3.827508 2.561197 3.661606 2.479717 4.721521 4.927991 3.128432 4.878525 0.000000 2.504865 11.169394 3.698185 3.650616 2.413994 1.389021 4.530028 4.798944 4.867632 2.818703 3.038132 0.000000 4.173179 12.456161 3.844468 4.676227 2.391396 2.788179 4.480654 4.484579 6.007026 1.394047 5.173910 2.431654 0.000000 3.738176 12.347263 4.262045 4.644683 2.764979 2.402865 4.996549 5.154289 5.945758 2.424861 4.418243 1.398063 1.400458 0.000000 3.491294 5.654482 3.657356 2.499163 4.820011 4.695197 4.066750 4.102127 1.341942 6.153114 3.800177 5.969820 7.168347 7.090248 0.000000 4.761342 4.181964 4.922784 3.885299 6.143950 6.010129 5.000766 5.350291 2.499907 7.465817 4.931515 7.258639 8.499999 8.409712 1.472518 0.000000 5.259041 3.705168 5.206596 4.439800 6.454538 6.416450 4.861629 5.766921 2.955442 7.713653 5.603519 7.663419 8.776747 8.754033 2.467627 1.385709 0.000000 5.761538 3.705132 6.100771 4.948361 7.284957 7.064156 6.327559 6.381373 3.702859 8.620568 5.674083 8.259519 9.620931 9.461777 2.467691 1.385996 2.415942 0.000000 6.594014 2.429434 6.579477 5.830116 7.829878 7.771779 6.128131 7.094346 4.340962 9.073666 6.830188 8.987384 10.133693 10.094634 3.746767 2.400240 1.394929 2.789768 0.000000 7.001462 2.429388 7.307647 6.226227 8.527508 8.314683 7.345636 7.602316 4.880734 9.856333 6.888310 9.500899 10.873144 10.714307 3.746882 2.400493 2.789874 1.394974 2.416122 0.000000 7.359581 1.410273 7.512412 6.596795 8.765632 8.624564 7.260568 7.911915 5.136905 10.057609 7.394410 9.825681 11.103592 10.999304 4.244209 2.771691 2.416134 2.416036 1.395006 1.394898 0.000000 9.501620 1.449411 9.394027 8.712493 10.696577 10.682799 8.836281 9.758133 7.232538 11.902033 9.661573 11.893147 13.000064 12.995334 6.509626 5.072352 4.284431 4.856551 2.912450 3.703014 2.481966 0.000000 9.541430 1.449477 9.933461 8.906976 11.134726 10.868061 9.719087 10.330661 7.473672 12.456814 9.341128 11.991387 13.447015 13.234597 6.509657 5.072454 4.858363 4.282443 3.705352 2.909467 2.481978 2.499604 0.000000 2.074058 8.255347 2.184866 1.101136 2.860896 2.793041 3.485184 2.556674 2.131009 4.106646 2.764825 4.020450 5.013168 4.977638 2.600879 4.073389 4.903288 4.904229 6.264769 6.265568 6.845075 9.074927 9.076792 0.000000 4.183825 9.423357 2.186800 3.559339 2.756991 3.857005 1.096823 2.784761 4.005505 3.051184 5.614810 4.890272 4.281752 5.057151 5.112901 6.024921 5.817029 7.346997 7.025410 8.336601 8.196784 9.627043 10.663976 4.330478 0.000000 3.946824 7.694180 2.192063 2.945387 3.451585 4.221564 1.095650 2.757288 2.766196 4.280149 5.220463 5.500450 5.544128 6.054159 3.672579 4.385561 4.120111 5.712799 5.321061 6.631438 6.466388 7.926888 8.941622 3.727709 1.762515 0.000000 3.143880 8.443614 2.197731 2.844633 2.730145 3.197265 1.096464 3.485241 2.986609 3.559041 4.438815 4.269388 4.544113 4.836889 4.254802 5.078998 4.803508 6.439008 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3.423017 6.078781 6.372767 7.083028 3.447238 5.199345 2.174377 2.175437 1.096626 8.225955 9.583118 10.029865 10.685881 11.402816 11.992601 12.356838 14.235752 14.729809 5.998855 6.087413 7.155273 5.797315 6.250352 7.390105 6.505059 7.233704 4.352587 6.280553 4.918795 5.200436 2.506161 2.503162 0.000000 3.883053 6.285921 3.844274 2.710631 4.974241 4.959227 4.621149 3.864976 2.111151 6.244050 4.122550 6.223965 7.295097 7.275414 1.102355 2.179451 3.494747 2.650649 4.651502 4.054745 4.912843 7.312693 6.933842 2.323222 5.584711 4.290072 5.004354 3.872263 3.342014 4.928206 3.102393 6.593906 3.607066 5.172996 4.259258 6.561104 8.286244 8.259877 0.000000 4.924650 4.619313 5.044182 4.283236 6.239495 6.116336 4.560109 5.722322 2.827367 7.522856 5.184726 7.329291 8.545540 8.449766 2.797212 2.185821 1.096157 3.426508 2.152308 3.911888 3.451116 4.893004 5.917613 4.946782 5.524997 3.861004 4.378401 6.398350 5.146113 6.466598 2.215493 7.881960 4.381400 5.699814 6.014773 7.557279 9.551551 9.403967 3.874906 0.000000 6.129196 4.625558 6.092762 5.033849 7.324326 7.298764 6.616456 5.922625 4.065401 8.580522 6.116607 8.539774 9.666877 9.638003 2.699092 2.177461 3.423500 1.097925 3.904777 2.159618 3.450683 5.920973 4.905914 4.688965 7.559673 6.010369 6.984665 5.948798 5.133014 6.887002 4.739263 8.849342 5.340771 7.088495 6.217763 8.780648 10.648682 10.606843 2.376701 4.342143 0.000000 7.318602 2.720564 7.419629 6.655321 8.675413 8.552840 6.866602 7.908585 5.158477 9.944600 7.390375 9.740525 10.992126 10.889381 4.706581 3.449322 2.154321 3.900427 1.093799 3.447991 2.197581 2.527658 4.182084 7.182540 7.740010 6.026664 6.716005 8.565405 7.158861 8.609909 4.663584 10.241811 6.449331 7.852275 8.149364 9.893889 11.989325 11.826840 5.608984 2.451132 4.998349 0.000000 8.194394 2.726078 8.182760 7.175287 9.500773 9.451208 8.391496 8.064052 5.943016 10.781854 8.087845 10.698443 11.900785 11.852189 4.659095 3.453555 3.909128 2.157641 3.450016 1.093546 2.197469 4.187751 2.533912 7.017412 9.318919 7.601470 8.663613 8.241882 7.156958 8.939604 6.287413 11.017399 7.152229 8.930062 8.313863 10.874943 12.896208 12.821567 4.705097 5.005202 2.462088 4.371780 0.000000 10.714444 2.108067 10.782314 9.957921 12.112319 12.003289 10.330013 11.027067 8.460273 13.391075 10.627247 13.201916 14.486635 14.388664 7.664610 6.204585 5.366613 5.828529 3.965058 4.576656 3.389290 1.101360 2.576550 10.278599 11.164770 9.406150 10.285703 11.578875 10.128511 11.728217 8.158131 13.628926 9.597058 11.129695 11.232273 13.303246 15.486878 15.329252 8.291382 5.994355 6.732177 3.615948 4.739329 0.000000 9.548852 2.143978 9.407437 8.749744 10.761137 10.760549 8.809227 9.671157 7.257969 11.984665 9.652067 11.994053 13.113412 13.105744 6.619612 5.228598 4.198821 5.172065 2.869500 4.176986 2.821631 1.109253 3.286592 9.184052 9.580321 7.851564 8.779391 10.328715 8.785095 10.291179 6.854372 12.166791 8.694845 10.155734 10.353685 12.187639 14.078950 14.071056 7.369643 4.669267 6.183660 2.322387 4.678694 1.786488 0.000000 9.340214 2.144491 9.654312 8.752526 10.882055 10.645819 9.179570 10.108830 7.253719 12.187977 9.177790 11.772242 13.194486 12.994627 6.620805 5.231925 4.204146 5.174701 2.874877 4.179385 2.824334 1.109348 3.283441 9.170572 10.068457 8.351002 8.994329 10.682562 9.320304 10.854221 6.839997 12.523962 8.143153 9.583367 9.847709 11.805186 14.216146 13.891262 7.374770 4.676838 6.185770 2.330804 4.680661 1.786838 1.793273 0.000000 9.944783 2.143577 10.170001 9.097772 11.458775 11.279231 10.210733 10.213281 7.751341 12.785023 9.668807 12.465938 13.855276 13.699281 6.590012 5.231872 5.176801 4.203700 4.176696 2.871150 2.819223 3.284497 1.109433 9.058734 11.159121 9.390508 10.326675 10.460740 9.318354 11.080653 7.877494 13.077450 8.631418 10.361676 9.963696 12.524274 14.882701 14.629814 6.807760 6.182655 4.686667 4.673500 2.333077 3.351663 4.168485 3.759830 0.000000 10.147843 2.143702 9.942898 9.101801 11.351078 11.394609 9.886371 9.786787 7.761993 12.598503 10.126569 12.682682 13.785325 13.811927 6.594913 5.234380 5.178654 4.204964 4.178383 2.870907 2.820361 3.285443 1.109342 9.078633 10.728047 8.956388 10.147422 10.105297 8.789302 10.536298 7.896937 12.742894 9.159992 10.899827 10.470175 12.892344 14.758981 14.807858 6.807742 6.183517 4.687610 4.674468 2.329403 3.349919 3.765205 4.167503 1.793183 0.000000 11.020746 2.108222 11.051128 10.134330 12.413276 12.329376 10.868828 11.084971 8.709396 13.706419 10.872561 13.560389 14.835373 14.757187 7.651605 6.206538 5.831314 5.368416 4.577093 3.964871 3.388340 2.576994 1.101382 10.224271 11.742238 9.950661 10.976041 11.466465 10.131081 11.851568 8.675380 13.924259 9.837022 11.519530 11.290947 13.672756 15.841205 15.716397 8.013328 6.726392 6.007295 4.733586 3.622111 2.135677 3.353407 3.348554 1.787224 1.786977 0.000000 0.8331681 0.0839251 0.0819709 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= 267 267 267 267 267 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 14541 LenP2D= 45021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.11D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 264 265 266 266 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -923.596897153781 -923.754440003264 -0.157542849483 -924.000442650731 -0.246002647466 -924.002188683073 -0.001746032342 -924.022599682343 -0.020410999270 -924.023185962534 -0.000586280190 -924.023237092425 -0.000051129891 -924.023253404012 -0.000016311586 -924.023260021233 -0.000006617221 -924.023270575511 -0.000010554278 -924.023267228556 0.000003346955 -924.023271221173 -0.000003992617 -924.023271318566 -0.000000097393 -924.023271319189 -0.000000000623 -924.023271319242 -0.000000000053 -924.023271319277 -0.000000000035 -924.023271319 16 9.205018042736e+02 -5.751553802380e+03 2.104399721443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77423863e+00 1.21740744e-01 3.43565966e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010341205 -0.008179835 -0.014594670 0.005335554 0.000640043 0.001394441 0.003672627 0.000777357 0.001738605 -0.018276034 -0.000740012 0.001387465 -0.002733938 -0.010705378 0.006101494 -0.002103420 0.005996559 -0.004049564 -0.004167155 -0.001004531 -0.003681677 -0.001499618 -0.000068079 0.002813022 0.013121255 -0.000759581 -0.001370952 -0.007178677 -0.004673183 0.001014523 -0.004496650 -0.001816549 0.000453476 0.006504487 0.017887149 -0.005697501 0.019149082 -0.000496002 -0.003559893 0.006905568 0.000495578 -0.001942297 -0.016450555 0.001399316 0.006427814 0.046987086 0.002519825 0.011105876 -0.018947937 -0.011981776 -0.017649208 -0.018080855 0.005710738 0.006327315 0.015530302 -0.013352343 -0.011190551 0.004253217 0.016172966 0.016966460 -0.038525667 -0.001399178 -0.009673818 -0.000230096 -0.000262975 -0.004511469 -0.002448822 -0.000245742 0.003638803 -0.002314568 -0.002202933 0.011738680 0.005305272 -0.003028620 0.001297146 -0.006826130 -0.001782538 0.001749571 -0.000263227 0.003901112 -0.004334573 0.002144706 0.004031127 0.003633402 -0.006857141 -0.002359981 0.001445079 0.003180657 -0.005256755 -0.001936783 -0.000176050 -0.001567926 -0.007504639 -0.000020272 -0.007498850 0.002713356 -0.005963194 -0.002531250 -0.000037064 0.003435228 0.002283911 -0.004672302 0.004475553 0.008350096 0.009158907 -0.001225548 0.007089231 -0.001312091 0.006107191 -0.002286541 -0.000112984 0.004884275 0.003621980 -0.001747570 0.003140035 0.003772697 0.008153262 0.007173070 -0.001160392 -0.000235528 0.004088081 0.002379541 0.004701667 -0.004913720 -0.002350093 -0.003773487 -0.006487872 0.001248877 0.000824278 -0.005166432 0.002045663 0.001487432 0.004464233 -0.005441537 0.001472170 0.000604118 -0.005261100 -0.011603212 0.003972623 0.005855742 0.000809642 -0.005984518 0.004824485 0.010395211 -0.003437327 -0.002590313 -0.003757265 0.046987086 0.008417757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.046344333097 -924.046354413327 -0.000010080229 -924.046354318353 0.000000094974 -924.046354457206 -0.000000138853 -924.046354461994 -0.000000004788 -924.046354464322 -0.000000002328 -924.046354464409 -0.000000000087 -924.046354464445 -0.000000000036 -924.046354464 8 9.191132992678e+02 -5.695743512982e+03 2.077303266934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S 2S 25 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|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 1.15920 0.83099 0.81429 0.76409 0.94634 0.97696 1.14316 0.11379 0.12354 0.32980 1.15906 0.83124 0.80677 0.69965 0.94033 1.18880 0.96864 0.07868 0.38634 0.09131 1.17438 0.81381 0.72271 0.55813 0.84554 0.85180 0.86934 0.03628 -0.01218 -0.04594 1.17441 0.81391 0.73023 0.63464 0.87013 0.84448 0.86419 0.07001 0.10302 0.10647 1.17433 0.81384 0.74868 0.40689 0.90986 0.87572 0.82000 -0.10535 -0.08221 0.16898 1.17437 0.81385 0.76434 0.32653 0.85686 0.90673 0.82143 -0.07890 -0.00761 0.14234 1.17426 0.81421 0.72421 0.71816 0.91879 0.88980 0.89336 0.22157 0.21475 0.19272 1.17425 0.81426 0.72451 0.71101 0.92289 0.91238 0.87214 0.23284 0.22812 0.16134 1.17437 0.81397 0.74809 0.49874 0.90255 0.79066 0.91034 0.01066 0.22820 0.10254 1.17437 0.81403 0.74831 0.56319 0.91580 0.89857 0.80395 0.04846 0.22615 0.23765 1.17424 0.81437 0.73266 0.70996 0.95152 0.80335 0.93935 0.22057 0.10682 0.21012 1.17430 0.81411 0.74266 0.54150 0.90118 0.90475 0.83262 0.03297 0.19621 0.26223 1.17437 0.81418 0.74852 0.52766 0.92051 0.88144 0.81176 0.12845 0.06053 0.20684 1.17443 0.81413 0.75429 0.53417 0.92200 0.88389 0.79143 0.09047 0.05059 0.20865 1.17442 0.81392 0.75390 0.55740 0.91945 0.77449 0.90881 0.04581 0.26090 0.19327 1.17432 0.81398 0.75274 0.40890 0.90611 0.81553 0.89563 -0.12561 0.13017 -0.31826 1.17438 0.81395 0.74881 0.57955 0.92813 0.77811 0.90456 0.13547 0.22675 0.14246 1.17440 0.81398 0.75049 0.57225 0.92384 0.77555 0.90700 0.10942 0.24194 0.17036 1.17432 0.81405 0.74476 0.54116 0.91341 0.81697 0.90335 0.02371 0.26737 0.15897 1.17431 0.81407 0.74279 0.55084 0.92877 0.81877 0.88962 0.08013 0.26105 0.11558 1.17442 0.81408 0.76581 0.32841 0.83399 0.80954 0.92156 -0.08693 0.14865 -0.10831 1.17426 0.81439 0.73344 0.70493 0.93436 0.93106 0.81995 0.21924 0.20105 0.11488 1.17426 0.81439 0.73349 0.70477 0.86595 0.94047 0.87886 0.16938 0.20774 0.15660 0.51440 0.27571 0.51149 0.26815 0.51134 0.26370 0.51066 0.25433 0.51068 0.26871 0.50970 0.26351 0.51118 0.28037 0.51651 0.24129 0.51692 0.25318 0.51061 0.24148 0.51248 0.26181 0.50931 0.28054 0.51613 0.25398 0.51662 0.26552 0.51691 0.26772 0.51627 0.26030 0.51815 0.25957 0.51681 0.25968 0.51827 0.24711 0.51823 0.24642 0.51341 0.26986 0.51092 0.25456 0.51089 0.25474 0.51077 0.25492 0.51082 0.25482 0.51342 0.27014 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.202170 -0.150824 0.186122 -0.211473 0.269250 0.280044 -0.761833 -0.753735 -0.180129 -0.430469 -0.662960 -0.402525 -0.274271 -0.224053 -0.402370 0.546486 -0.432159 -0.439229 -0.358073 -0.375927 0.398787 -0.647563 -0.645897 0.209895 0.220361 0.224960 0.235004 0.220610 0.226790 0.208453 0.242194 0.229905 0.247905 0.225702 0.210142 0.229898 0.217859 0.215370 0.223426 0.222281 0.223517 0.234616 0.235348 0.216733 0.234522 0.234370 0.234311 0.234360 0.216443 0.00000 -2.32342662e+00 1.23692014e-01 -7.68096095e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9056 0.3144 -0.1952 5.9171 -108.5490 -136.5643 -134.2885 1.8152 3.8408 0.7052 17.9183 -10.0970 -7.8212 1.8152 3.8408 0.7052 -354.3800 13.5884 1.9431 35.5045 -6.7729 -22.6143 -33.1020 7.8745 -3.5207 -35.5763 -12951.5869 -1145.0002 -908.3025 42.9008 65.3465 10.7793 52.3538 -26.8514 98.5906 -2809.3314 -2729.3753 -339.3541 13.2122 -24.6893 17.7472 0 -924.0463545 8.138E-9 1.495E-5 13.3217904,-7.5069066,-5.8148838,1.349524,2.8555634,0.5243276 C01 [X(C21H26N2)] -2.3234266 0.123692 -0.0768096 @ -0.000037871 -0.000037944 0.000024793 -0.000082864 -0.000014200 -0.000009005 -0.000012300 -0.000033567 0.000008371 0.000054016 0.000057031 -0.000029741 0.000010647 -0.000000141 0.000006107 0.000023473 -0.000000571 -0.000000641 -0.000006616 -0.000002215 -0.000003047 0.000005456 0.000012391 -0.000010253 -0.000040890 0.000000216 0.000009376 -0.000012617 0.000000860 -0.000001272 -0.000000781 -0.000001936 -0.000002762 -0.000010270 0.000012166 -0.000006040 0.000009341 0.000007293 -0.000003928 -0.000002248 -0.000013184 0.000005252 0.000035700 -0.000005399 0.000014042 -0.000008295 0.000002800 -0.000000247 -0.000007473 -0.000010638 -0.000001918 -0.000000723 -0.000003651 -0.000012022 -0.000009542 -0.000000919 0.000006522 0.000000025 0.000002135 0.000003630 0.000030082 0.000007108 -0.000011861 0.000019877 -0.000010197 0.000043006 0.000034772 0.000010812 -0.000041903 -0.000008985 0.000002063 -0.000001371 0.000003174 0.000001819 0.000004337 -0.000000455 0.000004151 0.000002236 0.000001723 0.000001944 0.000002287 0.000000300 0.000003922 0.000003235 -0.000002724 -0.000003220 0.000004951 0.000001528 -0.000001830 0.000004877 0.000006286 0.000004868 -0.000011091 0.000002219 -0.000001270 0.000002835 -0.000003833 0.000000741 -0.000002752 0.000001027 0.000002026 -0.000002087 0.000000103 0.000003987 0.000000658 -0.000000457 -0.000000846 -0.000000647 -0.000000269 0.000000635 0.000002065 0.000001044 0.000002160 -0.000000696 -0.000003126 0.000000575 -0.000001571 0.000006557 0.000003818 0.000000881 0.000002151 0.000004104 0.000000791 0.000012127 0.000001590 0.000004609 -0.000000109 0.000001967 0.000002156 -0.000008914 0.000004860 -0.000001712 0.000001090 0.000003729 0.000000024 0.000001009 0.000004072 -0.000014266 0.000004239 -0.000007657 0.000001172 -0.000001226 -0.000011284 0.000013777 -0.000005376 -0.000005171 -0.000001159 280.23809999999986 AuxInfo=1/0/N:7,8,22,23,11,13,14,10,12,17,18,15,19,20,9,16,21,5,6,4,3,2,1/E:(1,2)(3,4)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49NNCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s3;s4;s5;s1;s6;s10;s12s13;s9;s15;s16;s16;s17;s18;s2s19s20;s2;s2;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000103888 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23809999999986 0 1 AuxInfo=1/0/N:7,8,22,23,11,13,14,10,12,17,18,15,19,20,9,16,21,5,6,4,3,2,1/E:(1,2)(3,4)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49NNCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s3;s4;s5;s1;s6;s10;s12s13;s9;s15;s16;s16;s17;s18;s2s19s20;s2;s2;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12664.inp" -scrdir="/scratch/" chk=000103888-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 000103888 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000050 0.077960 0.024793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.286572e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.2806117509 282 656 282 83 83 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 49 49 49 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 0 280.23809999999986 AuxInfo=1/0/N:7,8,22,23,11,13,14,10,12,17,18,15,19,20,9,16,21,5,6,4,3,2,1/E:(1,2)(3,4)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49NNCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s3;s4;s5;s1;s6;s10;s12s13;s9;s15;s16;s16;s17;s18;s2s19s20;s2;s2;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.033204 0.000000 2.419349 9.080306 0.000000 1.501240 8.179574 1.590001 0.000000 2.324483 10.424345 1.534761 2.407784 0.000000 1.406657 10.331818 2.411655 2.357973 1.425604 0.000000 3.213846 8.836460 1.555874 2.603496 2.511578 3.287343 0.000000 3.737614 9.239213 1.542563 2.579957 2.587619 3.684264 2.538456 0.000000 2.503211 6.717388 2.628734 1.505215 3.759138 3.662804 2.960819 3.402486 0.000000 3.641879 11.723234 2.665789 3.782776 1.400681 2.452126 3.357416 3.245888 5.121144 0.000000 1.461710 8.956058 3.821854 2.565437 3.692277 2.507249 4.583085 5.012373 3.109773 4.921046 0.000000 2.543215 11.565667 3.758899 3.728800 2.470595 1.413929 4.519830 4.938461 4.989230 2.860471 3.089046 0.000000 4.212701 12.834842 3.920269 4.759909 2.438094 2.819979 4.565281 4.613901 6.144433 1.423114 5.244707 2.469331 0.000000 3.780197 12.752125 4.328994 4.726552 2.815028 2.429018 5.025371 5.294687 6.078240 2.455582 4.488783 1.418307 1.414260 0.000000 3.632236 5.765655 3.662579 2.528676 4.880407 4.821565 4.099413 3.978695 1.366727 6.211570 3.928947 6.125647 7.276704 7.228770 0.000000 4.920118 4.295307 4.957376 3.929486 6.244177 6.171019 5.086850 5.214477 2.549697 7.569389 5.056496 7.455531 8.656662 8.595781 1.471109 0.000000 5.408563 3.750163 5.491620 4.606979 6.765213 6.660793 5.226473 5.952674 3.103222 8.076935 5.560351 7.910965 9.143589 9.059445 2.553905 1.425003 0.000000 6.063944 3.748354 6.062466 5.019872 7.353987 7.302354 6.341297 6.066940 3.800463 8.652084 6.073182 8.569093 9.753927 9.706140 2.501515 1.423229 2.424426 0.000000 6.784025 2.468962 6.862508 6.006042 8.157885 8.050716 6.510177 7.244673 4.503592 9.456893 6.840528 9.280664 10.533138 10.443313 3.837627 2.472073 1.402535 2.806890 0.000000 7.326022 2.468681 7.334895 6.335227 8.660256 8.597624 7.446079 7.342769 5.018436 9.960224 7.271635 9.856451 11.075140 11.017564 3.807763 2.477549 2.815917 1.404926 2.447406 0.000000 7.672956 1.398487 7.717825 6.789987 9.052123 8.963976 7.553145 7.897506 5.338939 10.358722 7.640745 10.211611 11.465678 11.388381 4.367216 2.896827 2.470465 2.464877 1.434602 1.431442 0.000000 9.631252 1.467988 9.705094 8.883526 11.023523 10.912459 9.249229 9.994644 7.382425 12.304016 9.576723 12.113361 13.391519 13.293388 6.632799 5.187134 4.282330 4.948633 2.879865 3.809389 2.484209 0.000000 10.034453 1.467709 10.057541 9.117596 11.414388 11.336916 9.955646 10.069094 7.719223 12.709705 9.900102 12.576146 13.837931 13.765821 6.614683 5.189653 4.952484 4.284485 3.809434 2.879570 2.482269 2.540995 0.000000 2.143310 8.378832 2.194570 1.118781 2.848680 2.827486 3.507163 2.599445 2.143754 4.091949 2.854667 4.066650 5.029428 5.008095 2.618800 4.088622 5.049722 4.917958 6.405070 6.304802 6.981195 9.237725 9.165559 0.000000 4.068345 9.730569 2.192109 3.556617 2.766546 3.806640 1.105119 2.809318 4.047685 3.138338 5.491419 4.868504 4.355258 5.071103 5.132725 6.096905 6.205814 7.310678 7.436786 8.391925 8.480896 10.098985 10.848767 4.350705 0.000000 3.831998 7.942054 2.208250 2.923060 3.486132 4.195714 1.105673 2.763836 2.758363 4.378957 5.069289 5.500480 5.639302 6.094366 3.663625 4.420498 4.468986 5.644992 5.675437 6.652416 6.698099 8.341834 9.060854 3.762559 1.791613 0.000000 2.941564 8.893918 2.207400 2.806370 2.741419 3.089624 1.104865 3.507071 3.050922 3.644220 4.190337 4.183883 4.603994 4.813679 4.340854 5.253773 5.202632 6.608228 6.472238 7.661238 7.635800 9.192405 10.096974 3.869773 1.787410 1.797007 0.000000 3.897915 9.693267 2.199639 2.837403 2.816274 3.770161 3.511720 1.105112 3.855118 3.375522 5.016327 4.900577 4.596877 5.222990 4.262848 5.586124 6.515040 6.279061 7.810631 7.616199 8.334820 10.562914 10.414744 2.422576 3.799638 3.808329 4.372728 0.000000 4.216438 8.335193 2.189234 2.824562 3.532369 4.473513 2.815890 1.106388 3.152871 4.313439 5.375790 5.812579 5.687585 6.302887 3.431060 4.487325 5.247760 5.245858 6.458377 6.459810 7.025415 9.122906 9.124522 2.825693 3.227215 2.587807 3.809965 1.794458 0.000000 4.547662 10.013424 2.195029 3.551236 2.918619 4.239524 2.755266 1.105828 4.356991 3.123126 5.909162 5.365041 4.523703 5.457083 4.988243 6.139547 6.766190 6.999316 8.016589 8.218800 8.708861 10.704714 10.863335 3.666387 2.572276 3.041652 3.793188 1.788307 1.786687 0.000000 2.792831 6.605000 3.011307 2.215340 4.061398 3.912645 2.792126 4.010061 1.098614 5.380935 3.395707 5.168300 6.356950 6.256641 2.149312 2.843565 2.856675 4.243204 4.217921 5.269729 5.293178 7.059571 7.758527 3.108695 3.879210 2.524486 2.575017 4.647825 3.784790 4.810414 0.000000 4.498704 11.971398 2.963784 4.340706 2.174389 3.450607 3.484763 3.097147 5.579685 1.096988 5.849334 3.957446 2.188904 3.449459 6.587361 7.897645 8.407602 8.934965 9.754455 10.219519 10.626366 12.556240 12.934845 4.603723 2.985636 4.395578 4.005637 3.303571 4.143081 2.611694 5.849530 0.000000 2.100327 7.939193 4.173795 2.713659 4.407456 3.403563 4.780608 5.284280 2.690657 5.732639 1.102857 4.148450 6.209848 5.540360 3.286530 4.212681 4.670337 5.204859 5.885022 6.326027 6.651842 8.561209 8.880732 3.020050 5.798981 5.036647 4.392083 5.366846 5.425324 6.254410 2.933218 6.576418 0.000000 2.115662 9.583779 4.519329 3.467730 4.155852 2.810425 5.076184 5.846285 3.958968 5.246808 1.105126 2.967467 5.335264 4.372035 4.872250 5.887426 6.199432 6.959984 7.424639 8.080453 8.318484 10.082860 10.592427 3.894162 5.910316 5.651020 4.477186 5.912929 6.279084 6.651056 3.995563 6.251196 1.785891 0.000000 2.155207 9.466414 4.293843 3.039549 4.037733 2.882108 5.319811 5.264922 3.761081 5.158297 1.114560 3.254577 5.378422 4.573544 4.345523 5.532873 6.242332 6.359845 7.501873 7.605134 8.146065 10.208407 10.286439 2.913974 6.179584 5.824441 5.077611 5.029607 5.675881 6.192190 4.273389 6.091916 1.797825 1.797144 0.000000 2.871280 11.701169 4.604199 4.258597 3.470240 2.194562 5.324258 5.836175 5.366948 3.955488 2.881208 1.095072 3.459138 2.186952 6.445644 7.706622 8.127826 8.794627 9.454729 10.042742 10.375206 12.228709 12.705288 4.563575 5.780401 6.239505 4.852313 5.761300 6.632265 6.358779 5.504173 5.052443 3.951728 2.453007 2.968824 0.000000 5.307062 13.844048 4.838917 5.797761 3.431674 3.915312 5.394682 5.351000 7.179229 2.188425 6.326002 3.457435 1.095375 2.179480 8.296045 9.675077 10.159578 10.757979 11.543489 12.081349 12.477951 14.392844 14.844013 6.026585 5.008168 6.457288 5.484230 5.305477 6.442346 5.078752 7.382785 2.521685 7.301993 6.380646 6.417703 4.357552 0.000000 4.698990 13.712965 5.423890 5.753135 3.911609 3.423018 6.078781 6.372767 7.083027 3.447238 5.199345 2.174377 2.175437 1.096626 8.225955 9.583118 10.029864 10.685881 11.402815 11.992601 12.356838 14.235751 14.729809 5.998854 6.087413 7.155273 5.797315 6.250352 7.390105 6.505059 7.233703 4.352587 6.280552 4.918794 5.200436 2.506160 2.503162 0.000000 3.883054 6.285920 3.844274 2.710631 4.974242 4.959227 4.621149 3.864976 2.111151 6.244051 4.122551 6.223966 7.295097 7.275415 1.102355 2.179450 3.494747 2.650648 4.651502 4.054745 4.912843 7.312692 6.933842 2.323223 5.584710 4.290071 5.004355 3.872264 3.342014 4.928206 3.102392 6.593906 3.607066 5.172997 4.259259 6.561104 8.286244 8.259877 0.000000 4.924649 4.619313 5.044182 4.283236 6.239495 6.116335 4.560109 5.722322 2.827367 7.522856 5.184726 7.329292 8.545541 8.449766 2.797212 2.185821 1.096157 3.426508 2.152308 3.911889 3.451117 4.893005 5.917613 4.946782 5.524996 3.861004 4.378402 6.398350 5.146113 6.466598 2.215494 7.881959 4.381400 5.699815 6.014773 7.557279 9.551551 9.403967 3.874906 0.000000 6.129196 4.625558 6.092762 5.033849 7.324326 7.298763 6.616456 5.922624 4.065401 8.580522 6.116606 8.539774 9.666876 9.638003 2.699091 2.177461 3.423500 1.097925 3.904778 2.159618 3.450684 5.920973 4.905915 4.688965 7.559672 6.010368 6.984665 5.948798 5.133013 6.887002 4.739263 8.849341 5.340772 7.088495 6.217763 8.780648 10.648682 10.606842 2.376700 4.342143 0.000000 7.318602 2.720564 7.419629 6.655321 8.675413 8.552840 6.866601 7.908585 5.158477 9.944600 7.390375 9.740525 10.992127 10.889381 4.706581 3.449323 2.154322 3.900427 1.093799 3.447992 2.197582 2.527658 4.182084 7.182540 7.740010 6.026664 6.716006 8.565405 7.158861 8.609909 4.663584 10.241811 6.449331 7.852276 8.149364 9.893889 11.989325 11.826840 5.608983 2.451132 4.998350 0.000000 8.194394 2.726078 8.182760 7.175286 9.500773 9.451207 8.391495 8.064051 5.943016 10.781853 8.087844 10.698442 11.900785 11.852188 4.659094 3.453555 3.909128 2.157641 3.450015 1.093545 2.197468 4.187750 2.533912 7.017411 9.318918 7.601469 8.663613 8.241881 7.156957 8.939603 6.287413 11.017398 7.152229 8.930062 8.313862 10.874942 12.896207 12.821566 4.705096 5.005202 2.462088 4.371779 0.000000 10.714444 2.108068 10.782314 9.957921 12.112320 12.003289 10.330013 11.027067 8.460273 13.391075 10.627247 13.201916 14.486635 14.388664 7.664610 6.204585 5.366614 5.828529 3.965059 4.576657 3.389291 1.101361 2.576550 10.278599 11.164770 9.406150 10.285704 11.578876 10.128511 11.728217 8.158132 13.628926 9.597058 11.129695 11.232274 13.303247 15.486879 15.329252 8.291382 5.994356 6.732178 3.615948 4.739329 0.000000 9.548852 2.143978 9.407437 8.749744 10.761137 10.760549 8.809228 9.671157 7.257970 11.984665 9.652067 11.994054 13.113412 13.105744 6.619612 5.228599 4.198822 5.172065 2.869501 4.176986 2.821631 1.109253 3.286591 9.184052 9.580321 7.851565 8.779392 10.328716 8.785096 10.291179 6.854373 12.166791 8.694845 10.155734 10.353685 12.187640 14.078951 14.071056 7.369643 4.669268 6.183660 2.322388 4.678694 1.786487 0.000000 9.340214 2.144490 9.654312 8.752526 10.882055 10.645819 9.179569 10.108830 7.253719 12.187977 9.177790 11.772242 13.194486 12.994626 6.620805 5.231925 4.204146 5.174701 2.874877 4.179385 2.824334 1.109349 3.283441 9.170572 10.068457 8.351002 8.994329 10.682562 9.320304 10.854221 6.839997 12.523961 8.143153 9.583367 9.847709 11.805186 14.216146 13.891261 7.374769 4.676837 6.185770 2.330804 4.680661 1.786838 1.793273 0.000000 9.944783 2.143578 10.170001 9.097772 11.458775 11.279231 10.210733 10.213281 7.751341 12.785023 9.668807 12.465938 13.855276 13.699281 6.590011 5.231872 5.176801 4.203700 4.176697 2.871150 2.819223 3.284497 1.109433 9.058735 11.159121 9.390508 10.326675 10.460741 9.318354 11.080654 7.877494 13.077450 8.631418 10.361677 9.963697 12.524275 14.882701 14.629813 6.807759 6.182655 4.686668 4.673500 2.333077 3.351663 4.168485 3.759830 0.000000 10.147843 2.143703 9.942898 9.101800 11.351078 11.394608 9.886370 9.786787 7.761993 12.598503 10.126569 12.682682 13.785325 13.811927 6.594913 5.234380 5.178654 4.204963 4.178383 2.870906 2.820361 3.285442 1.109342 9.078633 10.728047 8.956388 10.147422 10.105298 8.789302 10.536298 7.896937 12.742893 9.159992 10.899826 10.470175 12.892344 14.758981 14.807857 6.807741 6.183516 4.687611 4.674468 2.329404 3.349919 3.765205 4.167503 1.793183 0.000000 11.020746 2.108222 11.051128 10.134329 12.413276 12.329376 10.868828 11.084971 8.709396 13.706419 10.872561 13.560389 14.835373 14.757187 7.651604 6.206538 5.831314 5.368416 4.577093 3.964871 3.388339 2.576993 1.101382 10.224271 11.742237 9.950661 10.976041 11.466466 10.131081 11.851568 8.675380 13.924258 9.837022 11.519530 11.290947 13.672756 15.841205 15.716396 8.013327 6.726392 6.007295 4.733586 3.622111 2.135677 3.353406 3.348554 1.787224 1.786977 0.000000 C21H26N2 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 0 280.23809999999986 AuxInfo=1/0/N:7,8,22,23,11,13,14,10,12,17,18,15,19,20,9,16,21,5,6,4,3,2,1/E:(1,2)(3,4)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49NNCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s3;s4;s5;s1;s6;s10;s12s13;s9;s15;s16;s16;s17;s18;s2s19s20;s2;s2;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8331682 0.0839251 0.0819709 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= 18145 NPrTT= 91512 LenC2= 14541 LenP2D= 45021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.11D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 265 265 265 266 266 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -923.648060648737 -923.784693514088 -0.136632865351 -924.005227518637 -0.220534004549 -924.015613913164 -0.010386394526 -924.045412046434 -0.029798133270 -924.046191139068 -0.000779092634 -924.046306202234 -0.000115063166 -924.046337749229 -0.000031546995 -924.046298999080 0.000038750149 -924.046308538831 -0.000009539752 -924.046304470007 0.000004068824 -924.046309560438 -0.000005090431 -924.046309705255 -0.000000144816 -924.046309707461 -0.000000002207 -924.046309707537 -0.000000000076 -924.046309707557 -0.000000000019 -924.046309708 16 9.191135227664e+02 -5.695743843654e+03 2.077303399429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261076 IEndB= 261076 NGot= 402653184 MDV= 402488555 LenX= 402488555 LenY= 402408590 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652408 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= 670000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.16D+03 2.42D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.78D+02 3.21D+00. 147 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.15D+00 1.31D-01. 147 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 3.37D-04 2.87D-03. 82 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 3.38D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 2.22D-12 1.05D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.73D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 678 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.763 0.752 187.180 -4.105 2.651 182.201 769.178 7.272 338.308 -16.499 11.633 347.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7267.700S 2017-07-29T06:54:52.000+02:00 -14.02587 -13.99957 -9.94455 -9.93405 -9.93395 -9.92773 -9.91913 -9.91150 -9.91141 -9.89976 -9.89878 -9.89866 -9.89822 -9.89726 -9.89563 -9.88926 -9.88721 -9.88650 -9.88557 -9.88348 -9.87942 -9.87498 -9.87187 -0.86985 -0.86210 -0.76716 -0.75062 -0.73242 -0.70779 -0.67936 -0.67236 -0.65781 -0.65594 -0.64826 -0.62869 -0.60688 -0.59898 -0.57011 -0.54792 -0.54210 -0.51928 -0.50346 -0.49323 -0.48158 -0.47564 -0.43929 -0.43815 -0.43327 -0.41791 -0.41606 -0.40546 -0.40050 -0.39782 -0.38240 -0.37675 -0.37226 -0.37161 -0.37009 -0.36870 -0.36203 -0.35887 -0.35052 -0.34369 -0.34079 -0.33477 -0.32723 -0.32387 -0.31984 -0.31278 -0.30695 -0.29954 -0.29742 -0.28710 -0.28463 -0.28115 -0.26959 -0.26390 -0.23474 -0.22025 -0.21458 -0.20230 -0.15783 -0.14621 -0.05055 -0.02961 -0.01754 -0.00291 0.02858 0.06637 0.07757 0.08976 0.09181 0.09597 0.10006 0.10081 0.10405 0.10915 0.11760 0.12062 0.12355 0.13055 0.13433 0.13663 0.13759 0.14041 0.14153 0.14613 0.15084 0.15530 0.15983 0.16090 0.16440 0.17380 0.17850 0.17930 0.18008 0.18968 0.19124 0.19784 0.20189 0.20839 0.20965 0.21214 0.21804 0.22713 0.22799 0.23455 0.23968 0.24400 0.24536 0.25336 0.25590 0.26199 0.26860 0.28197 0.28312 0.28715 0.29665 0.30628 0.31084 0.31165 0.31673 0.32016 0.32251 0.32513 0.32976 0.33922 0.34237 0.34705 0.34810 0.35570 0.36386 0.36786 0.36945 0.37137 0.37705 0.38167 0.38696 0.39234 0.39603 0.40179 0.40544 0.41111 0.41135 0.41782 0.42472 0.42509 0.43156 0.43541 0.44298 0.44669 0.44791 0.45685 0.45950 0.46618 0.47635 0.47903 0.48731 0.49618 0.50168 0.50603 0.52375 0.53334 0.54692 0.54905 0.55498 0.57020 0.57728 0.59333 0.59951 0.61041 0.61549 0.63262 0.64041 0.64712 0.66249 0.66597 0.66653 0.68049 0.69449 0.71504 0.73997 0.75479 0.75688 0.77537 0.78223 0.80049 0.83023 0.83859 0.86615 0.89782 0.90308 0.90825 0.92669 0.94115 0.94817 0.95047 0.97518 0.97746 0.98525 1.00355 1.01376 1.02205 1.02543 1.04602 1.04991 1.05749 1.06064 1.08377 1.09082 1.09464 1.10000 1.11383 1.12051 1.12325 1.13653 1.14132 1.14704 1.14999 1.16302 1.17722 1.18124 1.19575 1.21585 1.22641 1.25604 1.28652 1.30633 1.32521 1.33497 1.34678 1.37411 1.38182 1.45491 1.48272 1.48367 1.51345 1.58073 1.66196 22.31143 22.37438 22.51415 22.52209 22.54537 22.56567 22.57920 22.58394 22.59179 22.61149 22.61567 22.64283 22.65845 22.69353 22.70488 22.71489 22.75722 22.76314 22.78365 22.80582 22.81531 31.54974 31.60078 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.202187 -0.150877 0.186429 -0.211785 0.269271 0.280133 -0.761851 -0.753791 -0.180029 -0.430541 -0.663079 -0.402542 -0.274204 -0.224050 -0.402373 0.546396 -0.432176 -0.439186 -0.358071 -0.375903 0.398880 -0.647474 -0.645929 0.209889 0.220348 0.224916 0.234959 0.220618 0.226804 0.208458 0.242144 0.229917 0.247935 0.225736 0.210170 0.229966 0.217838 0.215395 0.223458 0.222287 0.223491 0.234588 0.235325 0.216717 0.234521 0.234331 0.234314 0.234367 0.216447 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 N N C C C C C C C C C C C C C C C C C C C C C -0.202187 -0.150877 0.186429 -0.001896 0.269271 0.280133 -0.081627 -0.097911 0.062115 -0.200624 0.020762 -0.172577 -0.056366 -0.008654 -0.178916 0.546396 -0.209889 -0.215695 -0.123483 -0.140577 0.398880 0.038095 0.039199 0.00000 2.32399871e+00 1.38124676e-01 -3.81956072e-03 4.63762882e+02 7.52447111e-01 1.87179768e+02 -4.10480454e+00 2.65068003e+00 1.82201330e+02 -12.7720 -3.7953 -0.0007 -0.0002 0.0005 4.6220 20.1843 24.9665 27.8976 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1054 24.7267 27.8722 57.5958 71.5448 73.0844 94.4524 115.2989 122.4954 148.1264 152.9084 164.6154 181.6550 194.8040 212.1716 228.1961 234.7802 250.2010 271.1700 279.2537 289.2642 308.8282 326.4256 333.4818 376.3188 379.0472 395.1341 422.6872 463.5214 479.5342 494.3371 517.3366 526.1721 537.0790 567.0353 574.8046 587.2544 610.2958 638.3455 701.3331 728.2303 737.1580 744.1913 755.6358 770.0632 804.8703 810.7778 821.4682 844.5609 851.3290 874.4734 923.0674 936.6588 941.7983 942.3890 945.0120 955.0895 960.5666 963.1946 984.1582 995.7849 1006.4362 1019.1091 1055.4191 1058.2463 1097.8944 1108.3850 1109.6607 1111.8164 1117.8821 1126.4863 1141.4903 1148.7180 1164.9532 1170.5263 1180.8966 1200.1855 1213.3156 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